REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1c4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTIIINGVQ FNTDEDTTIL KFARDNNIDI SALCFLNNCN NDINKCEICT DATA SEQUENCE VEVEGTGLVT ACDTLIEDGM IINTNSDAVN EKIKSRISQL LDIHEFKCGP DATA SEQUENCE CNRRENCEFL KLVIKYKARA SKPFLPKDKT EYVDERSKSL TVDRTKCLLC DATA SEQUENCE GRCVNACGKN TETYAMKFLN KNGKTIIGAE DEKCFDDTNC LLCGQCIIAC DATA SEQUENCE PVAALSEKSH MDRVKNALNA PEKHVIVAMA PSVRASIGEL FNMGFGVDVT DATA SEQUENCE GKIYTALRQL GFDKIFDINF GADMTIMEEA TELVQRIENN GPFPMFTSCC DATA SEQUENCE PGWVRQAENY YPELLNNLSS AKSPQQIFGT ASKTYYPSIS GLDPKNVFTV DATA SEQUENCE TVMPCTSKKF EADRPQMEKD GLRDIDAVIT TRELAKMIKD AKIPFAKLED DATA SEQUENCE SEADPAMGEY SGAGAIFGAT GGVMEAALRS AKDFAENAEL EDIEYKQVRG DATA SEQUENCE LNGIKEAEVE INNNKYNVAV INGASNLFKF MKSGMINEKQ YHFIEVMACH DATA SEQUENCE GGCVNGGGQP HVNPKDLEKV DIKKVRASVL YNQDEHLSKR KSHENTALVK DATA SEQUENCE MYQNYFGKPG EGRAHEILHF KYKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 2.363 122.739 120.400 -0.039 0.000 2.201 2 K HA 0.658 4.980 4.320 0.002 0.000 0.278 2 K C -0.807 175.763 176.600 -0.049 0.000 1.027 2 K CA -0.578 55.676 56.287 -0.055 0.000 0.909 2 K CB 1.182 33.624 32.500 -0.096 0.000 1.062 2 K HN 0.652 nan 8.250 nan 0.000 0.465 3 T N 1.181 115.717 114.554 -0.030 0.000 2.772 3 T HA 0.583 4.934 4.350 0.002 0.000 0.288 3 T C 0.116 174.814 174.700 -0.004 0.000 0.994 3 T CA -0.936 61.160 62.100 -0.006 0.000 0.951 3 T CB -0.126 68.745 68.868 0.005 0.000 0.933 3 T HN 0.549 nan 8.240 nan 0.000 0.447 4 I N -0.205 120.379 120.570 0.023 0.000 2.608 4 I HA 0.760 4.931 4.170 0.002 0.000 0.295 4 I C -1.370 174.839 176.117 0.155 0.000 1.049 4 I CA -1.825 59.502 61.300 0.046 0.000 1.063 4 I CB 1.826 39.811 38.000 -0.025 0.000 1.248 4 I HN 0.403 nan 8.210 nan 0.000 0.424 5 I N 6.269 126.912 120.570 0.123 0.000 2.405 5 I HA 0.397 4.568 4.170 0.002 0.000 0.280 5 I C -0.366 175.845 176.117 0.157 0.000 1.027 5 I CA -0.043 61.338 61.300 0.135 0.000 1.161 5 I CB 1.353 39.386 38.000 0.056 0.000 1.300 5 I HN 0.451 nan 8.210 nan 0.000 0.463 6 I N 6.701 127.433 120.570 0.270 0.000 2.307 6 I HA 0.277 4.448 4.170 0.002 0.000 0.289 6 I C -0.212 176.012 176.117 0.178 0.000 1.021 6 I CA -0.622 60.809 61.300 0.220 0.000 1.224 6 I CB 0.476 38.635 38.000 0.264 0.000 1.376 6 I HN 0.575 nan 8.210 nan 0.000 0.470 7 N N 5.532 124.294 118.700 0.103 0.000 2.671 7 N HA -0.188 4.553 4.740 0.002 0.000 0.261 7 N C 0.928 176.468 175.510 0.050 0.000 1.053 7 N CA 1.121 54.212 53.050 0.069 0.000 0.732 7 N CB -1.213 37.317 38.487 0.071 0.000 0.887 7 N HN 1.148 nan 8.380 nan 0.000 0.546 8 G N -2.682 106.140 108.800 0.036 0.000 2.196 8 G HA2 -0.340 3.621 3.960 0.002 0.000 0.268 8 G HA3 -0.340 3.621 3.960 0.002 0.000 0.268 8 G C 0.074 174.966 174.900 -0.013 0.000 0.975 8 G CA 0.604 45.711 45.100 0.011 0.000 0.648 8 G HN 0.622 nan 8.290 nan 0.000 0.538 9 V N 1.980 121.888 119.914 -0.010 0.000 2.398 9 V HA 0.557 4.679 4.120 0.002 0.000 0.286 9 V C 0.477 176.462 176.094 -0.181 0.000 1.026 9 V CA -0.756 61.473 62.300 -0.118 0.000 0.868 9 V CB 1.857 33.616 31.823 -0.107 0.000 0.982 9 V HN 0.474 nan 8.190 nan 0.000 0.443 10 Q N 4.222 123.852 119.800 -0.285 0.000 2.243 10 Q HA 0.498 4.839 4.340 0.002 0.000 0.252 10 Q C -2.051 173.662 176.000 -0.478 0.000 0.909 10 Q CA -0.092 55.574 55.803 -0.229 0.000 0.922 10 Q CB 1.348 30.014 28.738 -0.120 0.000 1.215 10 Q HN 0.567 nan 8.270 nan 0.000 0.427 11 F N 1.876 121.873 119.950 0.077 0.000 2.569 11 F HA 0.427 4.955 4.527 0.002 0.000 0.312 11 F C -0.101 175.734 175.800 0.058 0.000 1.109 11 F CA -0.720 57.355 58.000 0.125 0.000 0.919 11 F CB 2.068 41.242 39.000 0.290 0.000 1.211 11 F HN 0.486 nan 8.300 nan 0.000 0.446 12 N N 1.030 119.882 118.700 0.254 0.000 2.372 12 N HA 0.609 5.351 4.740 0.002 0.000 0.291 12 N C -1.205 174.383 175.510 0.130 0.000 1.024 12 N CA -0.441 52.684 53.050 0.126 0.000 0.873 12 N CB 2.338 40.874 38.487 0.083 0.000 1.206 12 N HN 0.566 nan 8.380 nan 0.000 0.486 13 T N -0.127 114.436 114.554 0.015 0.000 2.889 13 T HA 0.189 4.540 4.350 0.002 0.000 0.315 13 T C -0.754 173.912 174.700 -0.057 0.000 1.291 13 T CA -0.517 61.569 62.100 -0.023 0.000 1.028 13 T CB 1.674 70.395 68.868 -0.245 0.000 1.235 13 T HN 0.378 nan 8.240 nan 0.000 0.491 14 D N 0.821 121.209 120.400 -0.021 0.000 2.422 14 D HA 0.060 4.701 4.640 0.002 0.000 0.218 14 D C 0.442 176.723 176.300 -0.032 0.000 1.047 14 D CA 0.139 54.124 54.000 -0.024 0.000 0.885 14 D CB 0.622 41.423 40.800 0.001 0.000 1.035 14 D HN 0.772 nan 8.370 nan 0.000 0.502 15 E N 2.051 122.240 120.200 -0.019 0.000 2.415 15 E HA 0.051 4.402 4.350 0.002 0.000 0.263 15 E C -0.577 175.994 176.600 -0.048 0.000 0.995 15 E CA 0.002 56.397 56.400 -0.009 0.000 0.915 15 E CB 0.812 30.538 29.700 0.044 0.000 0.951 15 E HN -0.204 nan 8.360 nan 0.000 0.449 16 D N 2.780 123.162 120.400 -0.030 0.000 2.396 16 D HA 0.214 4.855 4.640 0.002 0.000 0.225 16 D C -1.113 175.175 176.300 -0.021 0.000 1.121 16 D CA 0.013 53.989 54.000 -0.040 0.000 0.853 16 D CB 1.100 41.883 40.800 -0.029 0.000 1.043 16 D HN 0.464 nan 8.370 nan 0.000 0.500 17 T N 1.083 115.618 114.554 -0.033 0.000 2.787 17 T HA 0.548 4.900 4.350 0.002 0.000 0.297 17 T C -0.293 174.390 174.700 -0.027 0.000 1.221 17 T CA -0.494 61.602 62.100 -0.007 0.000 1.006 17 T CB 0.882 69.773 68.868 0.039 0.000 1.328 17 T HN 0.355 nan 8.240 nan 0.000 0.509 18 T N 0.346 114.882 114.554 -0.030 0.000 2.788 18 T HA 0.416 4.767 4.350 0.002 0.000 0.287 18 T C 1.814 176.491 174.700 -0.039 0.000 1.007 18 T CA -0.495 61.569 62.100 -0.060 0.000 1.005 18 T CB 0.145 68.941 68.868 -0.120 0.000 1.012 18 T HN 0.513 nan 8.240 nan 0.000 0.530 19 I N 0.353 120.892 120.570 -0.052 0.000 2.315 19 I HA -0.046 4.125 4.170 0.002 0.000 0.248 19 I C 2.397 178.499 176.117 -0.026 0.000 1.117 19 I CA 0.876 62.165 61.300 -0.019 0.000 1.404 19 I CB -0.512 37.471 38.000 -0.029 0.000 1.071 19 I HN 0.511 nan 8.210 nan 0.000 0.419 20 L N 1.076 122.241 121.223 -0.097 0.000 2.046 20 L HA -0.195 4.146 4.340 0.002 0.000 0.208 20 L C 2.379 179.187 176.870 -0.103 0.000 1.077 20 L CA 1.948 56.712 54.840 -0.128 0.000 0.747 20 L CB -0.451 41.455 42.059 -0.255 0.000 0.896 20 L HN -0.022 nan 8.230 nan 0.000 0.432 21 K N -1.166 119.178 120.400 -0.094 0.000 2.026 21 K HA -0.174 4.148 4.320 0.002 0.000 0.208 21 K C 1.954 178.549 176.600 -0.009 0.000 1.048 21 K CA 1.893 58.158 56.287 -0.037 0.000 0.929 21 K CB -0.687 31.810 32.500 -0.005 0.000 0.713 21 K HN 0.295 nan 8.250 nan 0.000 0.439 22 F N 0.585 120.460 119.950 -0.125 0.000 2.186 22 F HA -0.077 4.451 4.527 0.002 0.000 0.299 22 F C 1.718 177.394 175.800 -0.206 0.000 1.090 22 F CA 1.274 59.177 58.000 -0.161 0.000 1.307 22 F CB -0.271 38.622 39.000 -0.178 0.000 1.019 22 F HN 0.020 nan 8.300 nan 0.000 0.489 23 A N -0.793 121.941 122.820 -0.144 0.000 2.235 23 A HA 0.025 4.346 4.320 0.002 0.000 0.208 23 A C 1.973 179.449 177.584 -0.179 0.000 1.172 23 A CA 0.650 52.564 52.037 -0.205 0.000 0.786 23 A CB -0.511 18.440 19.000 -0.082 0.000 0.804 23 A HN 0.317 nan 8.150 nan 0.000 0.479 24 R N 0.106 120.509 120.500 -0.160 0.000 2.105 24 R HA 0.046 4.387 4.340 0.002 0.000 0.214 24 R C 1.063 177.275 176.300 -0.147 0.000 1.091 24 R CA 1.344 57.377 56.100 -0.113 0.000 1.007 24 R CB -0.152 30.109 30.300 -0.066 0.000 0.912 24 R HN 0.401 nan 8.270 nan 0.000 0.450 25 D N 0.015 120.285 120.400 -0.216 0.000 2.123 25 D HA -0.060 4.581 4.640 0.002 0.000 0.200 25 D C -0.295 175.834 176.300 -0.285 0.000 0.976 25 D CA 1.045 54.906 54.000 -0.232 0.000 0.831 25 D CB -0.236 40.408 40.800 -0.260 0.000 0.974 25 D HN 0.096 nan 8.370 nan 0.000 0.469 26 N N 2.330 120.759 118.700 -0.452 0.000 2.500 26 N HA 0.048 4.789 4.740 0.002 0.000 0.236 26 N C -0.385 174.989 175.510 -0.227 0.000 1.022 26 N CA -0.312 52.512 53.050 -0.378 0.000 0.935 26 N CB 0.095 38.166 38.487 -0.694 0.000 1.147 26 N HN 0.062 nan 8.380 nan 0.000 0.512 27 N N 2.904 121.536 118.700 -0.113 0.000 2.399 27 N HA -0.140 4.602 4.740 0.002 0.000 0.297 27 N C -0.521 174.970 175.510 -0.031 0.000 1.219 27 N CA 0.611 53.624 53.050 -0.062 0.000 1.154 27 N CB -0.107 38.361 38.487 -0.032 0.000 1.464 27 N HN 0.511 nan 8.380 nan 0.000 0.495 28 I N 0.038 120.578 120.570 -0.051 0.000 2.648 28 I HA 0.130 4.302 4.170 0.002 0.000 0.304 28 I C 0.238 176.344 176.117 -0.019 0.000 1.009 28 I CA -0.807 60.484 61.300 -0.016 0.000 1.114 28 I CB 1.685 39.672 38.000 -0.022 0.000 1.293 28 I HN 0.054 nan 8.210 nan 0.000 0.449 29 D N 6.008 126.409 120.400 0.001 0.000 2.973 29 D HA 0.339 4.980 4.640 0.002 0.000 0.263 29 D C -0.037 176.272 176.300 0.014 0.000 1.266 29 D CA -0.036 53.963 54.000 -0.001 0.000 0.975 29 D CB 0.251 41.048 40.800 -0.005 0.000 1.032 29 D HN 0.247 nan 8.370 nan 0.000 0.510 30 I N 0.860 121.435 120.570 0.009 0.000 2.496 30 I HA 0.024 4.195 4.170 0.002 0.000 0.285 30 I C 0.830 176.962 176.117 0.026 0.000 1.080 30 I CA 0.012 61.327 61.300 0.024 0.000 1.404 30 I CB 0.950 38.951 38.000 0.002 0.000 1.403 30 I HN -0.144 nan 8.210 nan 0.000 0.539 31 S N 4.943 120.681 115.700 0.062 0.000 2.525 31 S HA 0.675 5.146 4.470 0.002 0.000 0.278 31 S C 0.021 174.663 174.600 0.070 0.000 1.234 31 S CA -0.672 57.561 58.200 0.056 0.000 1.058 31 S CB 1.541 64.793 63.200 0.088 0.000 0.983 31 S HN 0.741 nan 8.310 nan 0.000 0.495 32 A N 1.751 124.613 122.820 0.069 0.000 2.386 32 A HA 0.894 5.216 4.320 0.002 0.000 0.308 32 A C -0.239 177.417 177.584 0.119 0.000 1.128 32 A CA -0.491 51.606 52.037 0.099 0.000 0.789 32 A CB 1.153 20.228 19.000 0.124 0.000 1.325 32 A HN 0.720 nan 8.150 nan 0.000 0.437 33 L N 0.288 121.595 121.223 0.140 0.000 2.230 33 L HA 0.123 4.464 4.340 0.002 0.000 0.164 33 L C 2.045 178.991 176.870 0.127 0.000 1.237 33 L CA 1.529 56.448 54.840 0.131 0.000 1.030 33 L CB -0.128 42.015 42.059 0.140 0.000 2.103 33 L HN 1.008 nan 8.230 nan 0.000 0.490 34 C N 0.100 119.480 119.300 0.134 0.000 2.522 34 C HA 0.186 4.647 4.460 0.002 0.000 0.271 34 C C 1.268 176.339 174.990 0.135 0.000 1.425 34 C CA -0.718 58.371 59.018 0.119 0.000 1.751 34 C CB -1.998 25.812 27.740 0.117 0.000 1.775 34 C HN 0.362 nan 8.230 nan 0.000 0.557 35 F N 2.212 122.185 119.950 0.037 0.000 2.445 35 F HA 0.663 5.192 4.527 0.002 0.000 0.359 35 F C -0.378 175.434 175.800 0.020 0.000 1.101 35 F CA -0.678 57.338 58.000 0.028 0.000 1.177 35 F CB 0.380 39.395 39.000 0.024 0.000 1.110 35 F HN 0.253 nan 8.300 nan 0.000 0.522 36 L N 5.581 126.405 121.223 -0.666 0.000 2.731 36 L HA 0.265 4.606 4.340 0.002 0.000 0.256 36 L C -0.894 175.660 176.870 -0.527 0.000 0.947 36 L CA -0.547 53.981 54.840 -0.520 0.000 0.914 36 L CB 1.737 43.674 42.059 -0.203 0.000 1.470 36 L HN 0.647 nan 8.230 nan 0.000 0.421 37 N N 3.816 122.273 118.700 -0.405 0.000 2.738 37 N HA -0.220 4.521 4.740 0.002 0.000 0.249 37 N C 0.133 175.467 175.510 -0.293 0.000 1.047 37 N CA 1.144 54.026 53.050 -0.280 0.000 0.707 37 N CB -0.995 37.368 38.487 -0.207 0.000 0.937 37 N HN 0.840 nan 8.380 nan 0.000 0.545 38 N N -2.141 116.323 118.700 -0.393 0.000 2.713 38 N HA -0.235 4.506 4.740 0.002 0.000 0.251 38 N C -0.599 174.825 175.510 -0.144 0.000 1.117 38 N CA 1.561 54.481 53.050 -0.216 0.000 0.770 38 N CB -1.155 37.307 38.487 -0.041 0.000 1.137 38 N HN 0.666 nan 8.380 nan 0.000 0.566 39 C N 0.562 119.644 119.300 -0.364 0.000 2.985 39 C HA 0.492 4.953 4.460 0.002 0.000 0.332 39 C C -0.277 174.682 174.990 -0.052 0.000 1.164 39 C CA -0.815 58.160 59.018 -0.071 0.000 1.347 39 C CB 1.255 28.973 27.740 -0.036 0.000 1.764 39 C HN 0.570 nan 8.230 nan 0.000 0.489 40 N N 2.437 121.241 118.700 0.172 0.000 2.566 40 N HA 0.317 5.058 4.740 0.002 0.000 0.299 40 N C -0.591 174.992 175.510 0.121 0.000 1.277 40 N CA -0.508 52.652 53.050 0.184 0.000 0.965 40 N CB 0.144 38.786 38.487 0.259 0.000 1.142 40 N HN 0.576 nan 8.380 nan 0.000 0.596 41 N N 0.061 118.834 118.700 0.121 0.000 2.421 41 N HA 0.076 4.817 4.740 0.002 0.000 0.260 41 N C -0.241 175.314 175.510 0.075 0.000 1.173 41 N CA -0.036 53.084 53.050 0.116 0.000 0.960 41 N CB -0.197 38.358 38.487 0.115 0.000 1.273 41 N HN 0.377 nan 8.380 nan 0.000 0.497 42 D N 2.132 122.575 120.400 0.072 0.000 2.104 42 D HA -0.124 4.518 4.640 0.002 0.000 0.194 42 D C 0.401 176.705 176.300 0.007 0.000 0.994 42 D CA 1.074 55.101 54.000 0.046 0.000 0.830 42 D CB 0.350 41.181 40.800 0.051 0.000 0.959 42 D HN 0.448 nan 8.370 nan 0.000 0.452 43 I N 2.485 123.036 120.570 -0.032 0.000 2.325 43 I HA 0.020 4.191 4.170 0.002 0.000 0.291 43 I C 0.156 176.213 176.117 -0.100 0.000 1.019 43 I CA -0.413 60.833 61.300 -0.089 0.000 1.302 43 I CB 0.004 37.903 38.000 -0.168 0.000 1.401 43 I HN 0.163 nan 8.210 nan 0.000 0.485 44 N N 5.825 124.485 118.700 -0.066 0.000 2.584 44 N HA -0.208 4.534 4.740 0.002 0.000 0.291 44 N C -0.390 175.115 175.510 -0.010 0.000 1.203 44 N CA 0.270 53.295 53.050 -0.043 0.000 0.735 44 N CB -0.703 37.747 38.487 -0.061 0.000 0.936 44 N HN 0.599 nan 8.380 nan 0.000 0.549 45 K N 0.432 120.839 120.400 0.011 0.000 2.319 45 K HA 0.120 4.442 4.320 0.002 0.000 0.265 45 K C 1.750 178.374 176.600 0.040 0.000 1.000 45 K CA 0.091 56.401 56.287 0.038 0.000 0.943 45 K CB 0.790 33.315 32.500 0.042 0.000 0.950 45 K HN 0.733 nan 8.250 nan 0.000 0.485 46 C N 0.381 119.716 119.300 0.059 0.000 2.464 46 C HA 0.042 4.503 4.460 0.002 0.000 0.278 46 C C 0.654 175.677 174.990 0.055 0.000 1.375 46 C CA 0.090 59.145 59.018 0.062 0.000 1.761 46 C CB -0.939 26.851 27.740 0.085 0.000 1.944 46 C HN 1.043 nan 8.230 nan 0.000 0.509 47 E N -0.611 119.619 120.200 0.050 0.000 3.170 47 E HA -0.249 4.103 4.350 0.002 0.000 0.284 47 E C 0.617 177.241 176.600 0.040 0.000 0.967 47 E CA 0.669 57.089 56.400 0.034 0.000 0.919 47 E CB -1.318 28.392 29.700 0.017 0.000 1.469 47 E HN 0.685 nan 8.360 nan 0.000 0.444 48 I N 0.206 120.818 120.570 0.069 0.000 2.756 48 I HA -0.170 4.002 4.170 0.002 0.000 0.262 48 I C 2.300 178.471 176.117 0.089 0.000 1.225 48 I CA 1.454 62.811 61.300 0.096 0.000 1.472 48 I CB -0.295 37.786 38.000 0.135 0.000 1.094 48 I HN 0.583 nan 8.210 nan 0.000 0.454 49 C N -1.725 117.609 119.300 0.057 0.000 2.625 49 C HA 0.266 4.728 4.460 0.002 0.000 0.285 49 C C 1.180 176.176 174.990 0.010 0.000 1.279 49 C CA -0.729 58.307 59.018 0.031 0.000 1.698 49 C CB -2.285 25.456 27.740 0.002 0.000 1.821 49 C HN 0.249 nan 8.230 nan 0.000 0.600 50 T N 2.816 117.375 114.554 0.009 0.000 2.902 50 T HA 0.411 4.762 4.350 0.002 0.000 0.301 50 T C 0.335 175.031 174.700 -0.006 0.000 1.012 50 T CA 0.772 62.869 62.100 -0.006 0.000 1.151 50 T CB 0.632 69.492 68.868 -0.014 0.000 0.946 50 T HN 0.773 nan 8.240 nan 0.000 0.542 51 V N 0.907 120.816 119.914 -0.008 0.000 3.126 51 V HA 0.767 4.889 4.120 0.002 0.000 0.314 51 V C -0.527 175.563 176.094 -0.007 0.000 1.138 51 V CA -1.127 61.170 62.300 -0.005 0.000 1.034 51 V CB 2.279 34.101 31.823 -0.001 0.000 1.075 51 V HN 0.593 nan 8.190 nan 0.000 0.442 52 E N 0.911 121.109 120.200 -0.004 0.000 2.151 52 E HA 0.560 4.911 4.350 0.002 0.000 0.275 52 E C -1.607 174.993 176.600 -0.001 0.000 0.936 52 E CA -0.454 55.943 56.400 -0.005 0.000 0.777 52 E CB 1.883 31.580 29.700 -0.005 0.000 1.108 52 E HN 0.660 nan 8.360 nan 0.000 0.401 53 V N 4.246 124.157 119.914 -0.004 0.000 2.370 53 V HA 0.136 4.257 4.120 0.002 0.000 0.283 53 V C 0.117 176.209 176.094 -0.004 0.000 1.023 53 V CA -0.828 61.470 62.300 -0.004 0.000 0.857 53 V CB 1.454 33.273 31.823 -0.008 0.000 0.985 53 V HN 0.647 nan 8.190 nan 0.000 0.443 54 E N 3.366 123.565 120.200 -0.001 0.000 2.606 54 E HA 0.319 4.671 4.350 0.002 0.000 0.248 54 E C 1.203 177.800 176.600 -0.004 0.000 1.005 54 E CA 1.674 58.073 56.400 -0.002 0.000 0.946 54 E CB 0.122 29.823 29.700 0.000 0.000 0.928 54 E HN 0.948 nan 8.360 nan 0.000 0.494 55 G N 2.885 111.682 108.800 -0.005 0.000 2.358 55 G HA2 -0.365 3.596 3.960 0.002 0.000 0.224 55 G HA3 -0.365 3.596 3.960 0.002 0.000 0.224 55 G C 1.350 176.246 174.900 -0.006 0.000 1.073 55 G CA 0.432 45.529 45.100 -0.005 0.000 0.635 55 G HN 0.570 nan 8.290 nan 0.000 0.509 56 T N 0.640 115.190 114.554 -0.007 0.000 2.735 56 T HA 0.448 4.800 4.350 0.002 0.000 0.256 56 T C 1.699 176.394 174.700 -0.008 0.000 1.042 56 T CA 2.585 64.680 62.100 -0.008 0.000 1.147 56 T CB -0.378 68.484 68.868 -0.009 0.000 0.865 56 T HN 2.242 nan 8.240 nan 0.000 0.421 57 G N 0.480 109.275 108.800 -0.008 0.000 2.306 57 G HA2 0.101 4.062 3.960 0.002 0.000 0.262 57 G HA3 0.101 4.062 3.960 0.002 0.000 0.262 57 G C -1.821 173.073 174.900 -0.010 0.000 1.263 57 G CA -1.092 44.003 45.100 -0.009 0.000 1.088 57 G HN 0.283 nan 8.290 nan 0.000 0.489 58 L N 1.248 122.464 121.223 -0.012 0.000 2.325 58 L HA 0.549 4.891 4.340 0.002 0.000 0.284 58 L C 1.030 177.893 176.870 -0.012 0.000 1.089 58 L CA -0.063 54.769 54.840 -0.013 0.000 0.836 58 L CB 0.687 42.736 42.059 -0.016 0.000 1.184 58 L HN 1.067 nan 8.230 nan 0.000 0.444 59 V N -0.127 119.780 119.914 -0.012 0.000 3.046 59 V HA 0.794 4.915 4.120 0.002 0.000 0.316 59 V C 0.183 176.269 176.094 -0.013 0.000 1.104 59 V CA -0.771 61.522 62.300 -0.012 0.000 1.006 59 V CB 1.807 33.621 31.823 -0.014 0.000 1.058 59 V HN 0.732 nan 8.190 nan 0.000 0.440 60 T N 0.162 114.708 114.554 -0.013 0.000 2.723 60 T HA 0.586 4.937 4.350 0.002 0.000 0.297 60 T C 1.158 175.835 174.700 -0.037 0.000 0.925 60 T CA 0.162 62.253 62.100 -0.015 0.000 1.030 60 T CB 0.957 69.824 68.868 -0.002 0.000 0.905 60 T HN 1.491 nan 8.240 nan 0.000 0.502 61 A N 2.621 125.413 122.820 -0.046 0.000 2.024 61 A HA -0.103 4.218 4.320 0.002 0.000 0.220 61 A C 2.432 179.928 177.584 -0.145 0.000 1.164 61 A CA 1.454 53.447 52.037 -0.074 0.000 0.643 61 A CB -1.399 17.564 19.000 -0.062 0.000 0.806 61 A HN 1.230 nan 8.150 nan 0.000 0.451 62 C N -0.841 118.343 119.300 -0.194 0.000 2.437 62 C HA 0.064 4.526 4.460 0.002 0.000 0.283 62 C C 1.202 175.989 174.990 -0.340 0.000 1.424 62 C CA 0.846 59.608 59.018 -0.427 0.000 1.782 62 C CB -0.719 26.767 27.740 -0.423 0.000 1.833 62 C HN 0.730 nan 8.230 nan 0.000 0.532 63 D N -1.623 118.694 120.400 -0.138 0.000 2.602 63 D HA 0.072 4.713 4.640 0.002 0.000 0.265 63 D C -0.352 175.923 176.300 -0.043 0.000 1.454 63 D CA -0.067 53.896 54.000 -0.061 0.000 0.795 63 D CB -0.838 39.967 40.800 0.008 0.000 1.140 63 D HN 0.296 nan 8.370 nan 0.000 0.486 64 T N 1.877 116.397 114.554 -0.057 0.000 2.733 64 T HA 0.391 4.742 4.350 0.002 0.000 0.294 64 T C 0.539 175.210 174.700 -0.048 0.000 0.956 64 T CA -0.459 61.616 62.100 -0.041 0.000 0.987 64 T CB 1.102 69.948 68.868 -0.037 0.000 0.920 64 T HN 0.080 nan 8.240 nan 0.000 0.470 65 L N 4.340 125.539 121.223 -0.040 0.000 2.417 65 L HA 0.447 4.789 4.340 0.002 0.000 0.268 65 L C 0.999 177.835 176.870 -0.057 0.000 1.158 65 L CA -0.832 53.980 54.840 -0.046 0.000 0.819 65 L CB 0.431 42.468 42.059 -0.036 0.000 1.112 65 L HN 0.617 nan 8.230 nan 0.000 0.458 66 I N -0.624 119.898 120.570 -0.081 0.000 2.588 66 I HA 0.301 4.473 4.170 0.002 0.000 0.283 66 I C -0.305 175.756 176.117 -0.093 0.000 1.119 66 I CA -0.295 60.942 61.300 -0.105 0.000 1.419 66 I CB 0.700 38.585 38.000 -0.192 0.000 1.394 66 I HN 0.510 nan 8.210 nan 0.000 0.562 67 E N 3.428 123.582 120.200 -0.077 0.000 2.227 67 E HA 0.268 4.619 4.350 0.002 0.000 0.268 67 E C -1.154 175.409 176.600 -0.061 0.000 0.907 67 E CA -0.639 55.724 56.400 -0.060 0.000 0.786 67 E CB 1.429 31.105 29.700 -0.041 0.000 1.191 67 E HN 0.653 nan 8.360 nan 0.000 0.411 68 D N 1.365 121.733 120.400 -0.053 0.000 2.434 68 D HA 0.288 4.929 4.640 0.002 0.000 0.252 68 D C 0.559 176.842 176.300 -0.029 0.000 1.185 68 D CA 1.553 55.527 54.000 -0.043 0.000 0.886 68 D CB 0.308 41.087 40.800 -0.036 0.000 1.148 68 D HN 0.583 nan 8.370 nan 0.000 0.483 69 G N 3.362 112.148 108.800 -0.023 0.000 2.164 69 G HA2 -0.223 3.738 3.960 0.002 0.000 0.212 69 G HA3 -0.223 3.738 3.960 0.002 0.000 0.212 69 G C 0.304 175.198 174.900 -0.010 0.000 1.031 69 G CA 0.027 45.120 45.100 -0.013 0.000 0.730 69 G HN 0.510 nan 8.290 nan 0.000 0.501 70 M N -0.453 119.140 119.600 -0.012 0.000 2.367 70 M HA 0.699 5.181 4.480 0.002 0.000 0.339 70 M C -0.211 176.097 176.300 0.013 0.000 1.177 70 M CA -0.526 54.771 55.300 -0.005 0.000 1.068 70 M CB 1.262 33.853 32.600 -0.016 0.000 1.602 70 M HN 0.063 nan 8.290 nan 0.000 0.457 71 I N 3.434 124.013 120.570 0.015 0.000 2.478 71 I HA 0.446 4.617 4.170 0.002 0.000 0.287 71 I C -0.850 175.281 176.117 0.024 0.000 1.042 71 I CA 0.005 61.320 61.300 0.026 0.000 1.067 71 I CB 1.528 39.539 38.000 0.018 0.000 1.233 71 I HN 0.502 nan 8.210 nan 0.000 0.431 72 I N 5.752 126.345 120.570 0.038 0.000 2.530 72 I HA 0.463 4.634 4.170 0.002 0.000 0.297 72 I C -0.646 175.494 176.117 0.039 0.000 1.011 72 I CA -0.609 60.712 61.300 0.034 0.000 1.107 72 I CB 1.824 39.849 38.000 0.040 0.000 1.285 72 I HN 0.505 nan 8.210 nan 0.000 0.436 73 N N 2.467 121.183 118.700 0.026 0.000 2.442 73 N HA 0.359 5.100 4.740 0.002 0.000 0.274 73 N C 0.293 175.816 175.510 0.021 0.000 1.002 73 N CA -0.486 52.579 53.050 0.024 0.000 0.910 73 N CB 1.923 40.418 38.487 0.013 0.000 1.244 73 N HN 0.739 nan 8.380 nan 0.000 0.492 74 T N -1.360 113.213 114.554 0.031 0.000 3.056 74 T HA 0.052 4.404 4.350 0.002 0.000 0.243 74 T C 1.039 175.762 174.700 0.039 0.000 0.995 74 T CA 0.318 62.438 62.100 0.033 0.000 1.091 74 T CB -0.254 68.640 68.868 0.043 0.000 0.990 74 T HN 0.335 nan 8.240 nan 0.000 0.464 75 N N 1.372 120.097 118.700 0.042 0.000 2.313 75 N HA 0.270 5.011 4.740 0.002 0.000 0.207 75 N C 0.594 176.117 175.510 0.023 0.000 1.141 75 N CA -0.092 52.986 53.050 0.047 0.000 0.830 75 N CB 0.127 38.644 38.487 0.051 0.000 1.008 75 N HN 0.398 nan 8.380 nan 0.000 0.481 76 S N -0.783 114.922 115.700 0.009 0.000 2.687 76 S HA -0.088 4.383 4.470 0.002 0.000 0.248 76 S C 0.951 175.540 174.600 -0.018 0.000 1.390 76 S CA 0.230 58.428 58.200 -0.003 0.000 0.963 76 S CB 0.448 63.644 63.200 -0.006 0.000 0.957 76 S HN 0.396 nan 8.310 nan 0.000 0.584 77 D N -0.078 120.310 120.400 -0.021 0.000 2.355 77 D HA 0.280 4.921 4.640 0.002 0.000 0.233 77 D C 2.072 178.347 176.300 -0.041 0.000 0.997 77 D CA 1.274 55.257 54.000 -0.029 0.000 0.920 77 D CB -0.541 40.247 40.800 -0.020 0.000 1.063 77 D HN 0.521 nan 8.370 nan 0.000 0.465 78 A N 0.144 122.944 122.820 -0.034 0.000 1.978 78 A HA -0.109 4.212 4.320 0.002 0.000 0.220 78 A C 2.361 179.916 177.584 -0.049 0.000 1.170 78 A CA 1.405 53.419 52.037 -0.037 0.000 0.636 78 A CB -0.764 18.220 19.000 -0.026 0.000 0.810 78 A HN 0.234 nan 8.150 nan 0.000 0.448 79 V N 0.595 120.479 119.914 -0.049 0.000 2.283 79 V HA -0.209 3.912 4.120 0.002 0.000 0.243 79 V C 2.188 178.216 176.094 -0.110 0.000 1.039 79 V CA 2.119 64.383 62.300 -0.061 0.000 1.016 79 V CB -0.876 30.924 31.823 -0.038 0.000 0.650 79 V HN 0.534 nan 8.190 nan 0.000 0.449 80 N N -0.041 118.579 118.700 -0.133 0.000 2.364 80 N HA -0.143 4.599 4.740 0.002 0.000 0.183 80 N C 1.772 177.138 175.510 -0.240 0.000 1.022 80 N CA 1.047 53.950 53.050 -0.245 0.000 0.883 80 N CB -0.159 38.212 38.487 -0.192 0.000 0.965 80 N HN 0.602 nan 8.380 nan 0.000 0.438 81 E N 0.097 120.211 120.200 -0.144 0.000 2.046 81 E HA -0.123 4.228 4.350 0.002 0.000 0.190 81 E C 1.646 178.180 176.600 -0.110 0.000 0.982 81 E CA 0.807 57.139 56.400 -0.114 0.000 0.800 81 E CB 0.040 29.696 29.700 -0.073 0.000 0.756 81 E HN 0.079 nan 8.360 nan 0.000 0.449 82 K N 1.278 121.620 120.400 -0.097 0.000 2.147 82 K HA -0.087 4.234 4.320 0.002 0.000 0.205 82 K C 1.686 178.232 176.600 -0.091 0.000 1.049 82 K CA 0.975 57.217 56.287 -0.076 0.000 0.936 82 K CB -0.114 32.353 32.500 -0.056 0.000 0.722 82 K HN 0.100 nan 8.250 nan 0.000 0.446 83 I N 0.017 120.496 120.570 -0.152 0.000 2.277 83 I HA -0.180 3.991 4.170 0.002 0.000 0.243 83 I C 2.174 178.184 176.117 -0.179 0.000 1.094 83 I CA 0.856 62.052 61.300 -0.172 0.000 1.393 83 I CB -0.197 37.624 38.000 -0.299 0.000 1.078 83 I HN 0.064 nan 8.210 nan 0.000 0.417 84 K N 0.429 120.682 120.400 -0.246 0.000 2.209 84 K HA -0.153 4.168 4.320 0.002 0.000 0.204 84 K C 2.334 178.887 176.600 -0.077 0.000 1.048 84 K CA 1.259 57.451 56.287 -0.158 0.000 0.940 84 K CB -0.153 32.250 32.500 -0.161 0.000 0.729 84 K HN 0.186 nan 8.250 nan 0.000 0.451 85 S N 0.710 116.368 115.700 -0.071 0.000 2.368 85 S HA -0.109 4.362 4.470 0.002 0.000 0.225 85 S C 1.903 176.494 174.600 -0.015 0.000 1.030 85 S CA 0.992 59.170 58.200 -0.037 0.000 0.999 85 S CB 0.076 63.254 63.200 -0.037 0.000 0.844 85 S HN 0.211 nan 8.310 nan 0.000 0.459 86 R N 0.584 121.076 120.500 -0.013 0.000 2.090 86 R HA 0.195 4.537 4.340 0.002 0.000 0.228 86 R C 2.223 178.557 176.300 0.056 0.000 1.110 86 R CA 0.852 56.963 56.100 0.019 0.000 0.973 86 R CB -1.098 29.214 30.300 0.020 0.000 0.869 86 R HN 0.492 nan 8.270 nan 0.000 0.440 87 I N 0.516 121.114 120.570 0.048 0.000 2.493 87 I HA -0.146 4.026 4.170 0.002 0.000 0.254 87 I C 1.258 177.419 176.117 0.074 0.000 1.160 87 I CA 0.947 62.293 61.300 0.077 0.000 1.445 87 I CB 0.071 38.080 38.000 0.014 0.000 1.086 87 I HN -0.023 nan 8.210 nan 0.000 0.433 88 S N -0.050 115.669 115.700 0.032 0.000 2.596 88 S HA 0.200 4.672 4.470 0.002 0.000 0.248 88 S C 0.791 175.412 174.600 0.036 0.000 1.162 88 S CA -0.099 58.118 58.200 0.030 0.000 1.185 88 S CB -0.200 63.001 63.200 0.002 0.000 0.833 88 S HN 0.416 nan 8.310 nan 0.000 0.472 89 Q N -0.569 119.262 119.800 0.051 0.000 2.181 89 Q HA 0.341 4.682 4.340 0.002 0.000 0.244 89 Q C 1.315 177.332 176.000 0.029 0.000 0.745 89 Q CA 0.040 55.863 55.803 0.032 0.000 0.934 89 Q CB 0.274 29.025 28.738 0.023 0.000 1.220 89 Q HN 0.444 nan 8.270 nan 0.000 0.478 90 L N 0.274 121.543 121.223 0.077 0.000 2.221 90 L HA 0.126 4.468 4.340 0.002 0.000 0.202 90 L C 0.597 177.524 176.870 0.095 0.000 1.074 90 L CA 0.276 55.147 54.840 0.051 0.000 0.795 90 L CB 0.328 42.444 42.059 0.096 0.000 0.960 90 L HN 0.126 nan 8.230 nan 0.000 0.458 91 L N 0.318 121.703 121.223 0.270 0.000 2.387 91 L HA 0.201 4.542 4.340 0.002 0.000 0.267 91 L C -0.668 176.284 176.870 0.136 0.000 1.197 91 L CA 0.984 55.983 54.840 0.264 0.000 1.070 91 L CB -0.380 41.807 42.059 0.213 0.000 1.349 91 L HN 0.083 nan 8.230 nan 0.000 0.422 92 D N 1.931 122.393 120.400 0.103 0.000 3.681 92 D HA 0.037 4.679 4.640 0.002 0.000 0.467 92 D C 0.265 176.513 176.300 -0.088 0.000 0.526 92 D CA 0.563 54.604 54.000 0.068 0.000 0.914 92 D CB -0.120 40.706 40.800 0.044 0.000 1.556 92 D HN 0.443 nan 8.370 nan 0.000 0.221 93 I N -0.681 119.727 120.570 -0.271 0.000 3.326 93 I HA 0.481 4.653 4.170 0.002 0.000 0.336 93 I C -0.274 175.468 176.117 -0.626 0.000 1.543 93 I CA -0.527 60.244 61.300 -0.881 0.000 1.013 93 I CB 0.489 38.137 38.000 -0.587 0.000 1.468 93 I HN -0.108 nan 8.210 nan 0.000 0.515 94 H N 0.691 119.615 119.070 -0.243 0.000 3.046 94 H HA 0.491 5.048 4.556 0.002 0.000 0.361 94 H C -1.517 173.960 175.328 0.248 0.000 1.235 94 H CA -0.476 55.584 56.048 0.021 0.000 1.146 94 H CB 2.573 32.314 29.762 -0.035 0.000 1.859 94 H HN 0.293 nan 8.280 nan 0.000 0.548 95 E N 3.913 124.227 120.200 0.191 0.000 2.222 95 E HA 0.149 4.500 4.350 0.002 0.000 0.267 95 E C -1.041 175.767 176.600 0.346 0.000 0.884 95 E CA -0.924 55.635 56.400 0.265 0.000 0.764 95 E CB 1.096 30.870 29.700 0.123 0.000 1.169 95 E HN 0.555 nan 8.360 nan 0.000 0.413 96 F N 5.604 125.662 119.950 0.180 0.000 2.650 96 F HA 0.088 4.617 4.527 0.002 0.000 0.338 96 F C 0.339 176.192 175.800 0.088 0.000 1.311 96 F CA 0.291 58.376 58.000 0.141 0.000 1.106 96 F CB 0.004 39.068 39.000 0.106 0.000 1.500 96 F HN 0.314 nan 8.300 nan 0.000 0.670 97 K N 5.176 125.678 120.400 0.170 0.000 3.123 97 K HA 0.189 4.510 4.320 0.002 0.000 0.209 97 K C 0.539 177.170 176.600 0.052 0.000 1.132 97 K CA -0.278 56.028 56.287 0.032 0.000 0.992 97 K CB -0.269 32.248 32.500 0.028 0.000 0.773 97 K HN 0.664 nan 8.250 nan 0.000 0.458 98 C N -0.143 119.208 119.300 0.085 0.000 2.440 98 C HA 0.035 4.496 4.460 0.002 0.000 0.278 98 C C 1.403 176.411 174.990 0.030 0.000 1.295 98 C CA 0.454 59.527 59.018 0.092 0.000 1.738 98 C CB -0.630 27.203 27.740 0.154 0.000 1.987 98 C HN 0.650 nan 8.230 nan 0.000 0.492 99 G N 1.459 110.253 108.800 -0.011 0.000 2.335 99 G HA2 0.529 4.491 3.960 0.002 0.000 0.314 99 G HA3 0.529 4.491 3.960 0.002 0.000 0.314 99 G C -2.143 172.737 174.900 -0.034 0.000 1.129 99 G CA -0.449 44.638 45.100 -0.021 0.000 0.912 99 G HN 0.342 nan 8.290 nan 0.000 0.443 100 P HA 0.225 nan 4.420 nan 0.000 0.215 100 P C -0.020 177.281 177.300 0.001 0.000 1.872 100 P CA -0.473 62.622 63.100 -0.009 0.000 0.996 100 P CB 0.197 31.891 31.700 -0.010 0.000 1.772 101 C N 2.100 121.406 119.300 0.011 0.000 2.601 101 C HA 0.146 4.607 4.460 0.002 0.000 0.409 101 C C 2.248 177.245 174.990 0.011 0.000 1.293 101 C CA -0.354 58.675 59.018 0.018 0.000 2.101 101 C CB -0.562 27.203 27.740 0.042 0.000 2.639 101 C HN 0.523 nan 8.230 nan 0.000 0.592 102 N N 3.142 121.847 118.700 0.009 0.000 2.550 102 N HA -0.056 4.685 4.740 0.002 0.000 0.186 102 N C 0.792 176.298 175.510 -0.006 0.000 1.110 102 N CA 0.374 53.427 53.050 0.005 0.000 0.912 102 N CB 0.068 38.563 38.487 0.013 0.000 0.968 102 N HN 0.576 nan 8.380 nan 0.000 0.448 103 R N 1.071 121.566 120.500 -0.008 0.000 2.432 103 R HA 0.108 4.450 4.340 0.002 0.000 0.260 103 R C 1.787 178.083 176.300 -0.007 0.000 0.935 103 R CA -0.070 56.012 56.100 -0.030 0.000 1.080 103 R CB -0.041 30.229 30.300 -0.051 0.000 1.155 103 R HN 0.528 nan 8.270 nan 0.000 0.531 104 R N 0.625 121.132 120.500 0.012 0.000 2.105 104 R HA -0.077 4.264 4.340 0.002 0.000 0.239 104 R C 1.052 177.355 176.300 0.006 0.000 1.135 104 R CA 1.553 57.667 56.100 0.024 0.000 0.967 104 R CB -0.303 30.013 30.300 0.028 0.000 0.861 104 R HN 0.162 nan 8.270 nan 0.000 0.442 105 E N 0.883 121.074 120.200 -0.016 0.000 2.358 105 E HA -0.083 4.269 4.350 0.002 0.000 0.195 105 E C -0.036 176.545 176.600 -0.032 0.000 1.010 105 E CA 1.075 57.457 56.400 -0.030 0.000 0.856 105 E CB 0.003 29.670 29.700 -0.055 0.000 0.795 105 E HN 0.789 nan 8.360 nan 0.000 0.504 106 N N -0.776 117.905 118.700 -0.031 0.000 2.636 106 N HA 0.136 4.878 4.740 0.002 0.000 0.287 106 N C 0.347 175.834 175.510 -0.038 0.000 1.817 106 N CA -0.416 52.617 53.050 -0.029 0.000 0.842 106 N CB 0.123 38.595 38.487 -0.024 0.000 1.353 106 N HN -0.101 nan 8.380 nan 0.000 0.500 107 C N 0.736 120.026 119.300 -0.016 0.000 3.688 107 C HA 0.130 4.592 4.460 0.002 0.000 0.294 107 C C 1.588 176.582 174.990 0.008 0.000 1.278 107 C CA 1.748 60.764 59.018 -0.002 0.000 1.778 107 C CB -0.486 27.285 27.740 0.051 0.000 2.148 107 C HN 0.910 nan 8.230 nan 0.000 0.473 108 E N -3.606 116.614 120.200 0.034 0.000 3.376 108 E HA -0.173 4.178 4.350 0.002 0.000 0.142 108 E C 1.021 177.672 176.600 0.084 0.000 0.601 108 E CA 0.880 57.307 56.400 0.044 0.000 2.970 108 E CB -1.496 28.238 29.700 0.056 0.000 1.416 108 E HN 0.567 nan 8.360 nan 0.000 0.768 109 F N 1.816 121.728 119.950 -0.062 0.000 2.262 109 F HA 0.188 4.716 4.527 0.002 0.000 0.292 109 F C 2.205 177.950 175.800 -0.092 0.000 1.081 109 F CA 0.882 58.827 58.000 -0.093 0.000 1.355 109 F CB 0.246 39.153 39.000 -0.154 0.000 1.069 109 F HN 0.038 nan 8.300 nan 0.000 0.506 110 L N 0.526 121.755 121.223 0.010 0.000 2.127 110 L HA -0.254 4.087 4.340 0.002 0.000 0.211 110 L C 2.135 178.937 176.870 -0.112 0.000 1.089 110 L CA 1.627 56.435 54.840 -0.052 0.000 0.757 110 L CB -0.424 41.656 42.059 0.034 0.000 0.899 110 L HN 0.188 nan 8.230 nan 0.000 0.434 111 K N -0.339 120.003 120.400 -0.097 0.000 2.057 111 K HA -0.144 4.177 4.320 0.002 0.000 0.206 111 K C 1.875 178.356 176.600 -0.198 0.000 1.050 111 K CA 0.995 57.212 56.287 -0.118 0.000 0.935 111 K CB -0.033 32.415 32.500 -0.086 0.000 0.715 111 K HN 0.306 nan 8.250 nan 0.000 0.439 112 L N 0.730 121.804 121.223 -0.248 0.000 2.599 112 L HA -0.055 4.286 4.340 0.002 0.000 0.230 112 L C 1.770 178.431 176.870 -0.349 0.000 1.141 112 L CA -0.035 54.605 54.840 -0.334 0.000 0.877 112 L CB 0.237 42.133 42.059 -0.272 0.000 1.009 112 L HN -0.015 nan 8.230 nan 0.000 0.447 113 V N 0.356 120.052 119.914 -0.364 0.000 2.300 113 V HA -0.212 3.910 4.120 0.002 0.000 0.241 113 V C 2.115 178.087 176.094 -0.204 0.000 1.034 113 V CA 1.764 63.865 62.300 -0.332 0.000 1.021 113 V CB -0.002 31.611 31.823 -0.350 0.000 0.662 113 V HN 0.478 nan 8.190 nan 0.000 0.458 114 I N -0.778 119.686 120.570 -0.175 0.000 2.830 114 I HA -0.134 4.038 4.170 0.002 0.000 0.263 114 I C 2.244 178.288 176.117 -0.122 0.000 1.230 114 I CA 1.766 62.992 61.300 -0.123 0.000 1.480 114 I CB -0.317 37.630 38.000 -0.089 0.000 1.095 114 I HN 0.241 nan 8.210 nan 0.000 0.455 115 K N 0.961 121.246 120.400 -0.192 0.000 2.007 115 K HA -0.135 4.186 4.320 0.002 0.000 0.206 115 K C 1.696 178.204 176.600 -0.154 0.000 1.047 115 K CA 1.523 57.657 56.287 -0.256 0.000 0.937 115 K CB -0.338 31.864 32.500 -0.498 0.000 0.718 115 K HN 0.498 nan 8.250 nan 0.000 0.438 116 Y N 0.667 120.906 120.300 -0.102 0.000 2.466 116 Y HA 0.150 4.701 4.550 0.002 0.000 0.272 116 Y C -0.247 175.597 175.900 -0.093 0.000 1.169 116 Y CA -0.450 57.595 58.100 -0.092 0.000 1.285 116 Y CB 0.514 38.913 38.460 -0.102 0.000 1.078 116 Y HN 0.007 nan 8.280 nan 0.000 0.523 117 K N 0.557 120.975 120.400 0.031 0.000 3.257 117 K HA -0.202 4.119 4.320 0.002 0.000 0.270 117 K C -0.144 176.433 176.600 -0.039 0.000 0.984 117 K CA 0.095 56.367 56.287 -0.025 0.000 0.739 117 K CB -1.324 31.170 32.500 -0.010 0.000 1.351 117 K HN 0.313 nan 8.250 nan 0.000 0.463 118 A N 1.847 124.628 122.820 -0.064 0.000 2.451 118 A HA 0.303 4.624 4.320 0.002 0.000 0.266 118 A C 0.221 177.735 177.584 -0.116 0.000 1.119 118 A CA 0.127 52.110 52.037 -0.090 0.000 0.786 118 A CB 0.365 19.273 19.000 -0.153 0.000 1.061 118 A HN 0.416 nan 8.150 nan 0.000 0.503 119 R N 1.762 122.215 120.500 -0.079 0.000 2.621 119 R HA 0.569 4.910 4.340 0.002 0.000 0.292 119 R C -0.303 175.976 176.300 -0.035 0.000 0.969 119 R CA -0.501 55.556 56.100 -0.071 0.000 0.887 119 R CB 2.031 32.299 30.300 -0.054 0.000 1.180 119 R HN 0.875 nan 8.270 nan 0.000 0.450 120 A N 1.464 124.271 122.820 -0.021 0.000 2.440 120 A HA 0.132 4.454 4.320 0.002 0.000 0.251 120 A C 1.227 178.828 177.584 0.028 0.000 1.089 120 A CA 0.085 52.136 52.037 0.024 0.000 0.779 120 A CB 0.635 19.669 19.000 0.057 0.000 1.022 120 A HN 0.947 nan 8.150 nan 0.000 0.492 121 S N 1.814 117.536 115.700 0.035 0.000 2.371 121 S HA -0.036 4.435 4.470 0.002 0.000 0.224 121 S C 0.775 175.402 174.600 0.046 0.000 1.029 121 S CA 1.406 59.626 58.200 0.033 0.000 0.978 121 S CB -0.156 63.063 63.200 0.031 0.000 0.833 121 S HN 0.765 nan 8.310 nan 0.000 0.466 122 K N 1.818 122.258 120.400 0.067 0.000 2.507 122 K HA 0.504 4.825 4.320 0.002 0.000 0.251 122 K C -3.397 173.274 176.600 0.118 0.000 0.943 122 K CA -2.353 53.984 56.287 0.083 0.000 0.794 122 K CB 1.785 34.336 32.500 0.085 0.000 1.188 122 K HN -0.008 nan 8.250 nan 0.000 0.428 123 P HA 0.012 nan 4.420 nan 0.000 0.267 123 P C -1.134 176.277 177.300 0.184 0.000 1.209 123 P CA -0.037 63.157 63.100 0.156 0.000 0.763 123 P CB 0.126 31.905 31.700 0.133 0.000 0.816 124 F N 5.228 125.214 119.950 0.059 0.000 2.434 124 F HA 0.295 4.823 4.527 0.002 0.000 0.358 124 F C -0.431 175.377 175.800 0.013 0.000 1.136 124 F CA -0.178 57.840 58.000 0.030 0.000 1.157 124 F CB 0.213 39.224 39.000 0.017 0.000 1.167 124 F HN 0.099 nan 8.300 nan 0.000 0.539 125 L N 9.147 130.153 121.223 -0.361 0.000 2.488 125 L HA 0.362 4.704 4.340 0.002 0.000 0.250 125 L C -2.061 174.559 176.870 -0.417 0.000 1.280 125 L CA -1.657 52.993 54.840 -0.317 0.000 0.929 125 L CB 0.629 42.617 42.059 -0.117 0.000 1.200 125 L HN 0.431 nan 8.230 nan 0.000 0.495 126 P HA 0.120 nan 4.420 nan 0.000 0.271 126 P C 0.318 177.529 177.300 -0.148 0.000 1.216 126 P CA -0.343 62.534 63.100 -0.371 0.000 0.771 126 P CB 1.337 32.794 31.700 -0.404 0.000 0.864 127 K N 0.903 121.263 120.400 -0.066 0.000 2.211 127 K HA -0.054 4.268 4.320 0.002 0.000 0.203 127 K C 0.348 176.945 176.600 -0.004 0.000 1.050 127 K CA 1.208 57.476 56.287 -0.032 0.000 0.945 127 K CB -0.089 32.401 32.500 -0.016 0.000 0.732 127 K HN 0.559 nan 8.250 nan 0.000 0.451 128 D N -0.350 120.068 120.400 0.030 0.000 2.855 128 D HA 0.181 4.822 4.640 0.002 0.000 0.241 128 D C -0.229 176.156 176.300 0.140 0.000 1.277 128 D CA -0.231 53.803 54.000 0.055 0.000 0.918 128 D CB 1.192 42.014 40.800 0.035 0.000 1.462 128 D HN -0.270 nan 8.370 nan 0.000 0.559 129 K N 0.850 121.336 120.400 0.142 0.000 2.487 129 K HA 0.006 4.327 4.320 0.002 0.000 0.192 129 K C 1.768 178.506 176.600 0.230 0.000 1.027 129 K CA 0.742 57.191 56.287 0.269 0.000 1.054 129 K CB 0.276 32.860 32.500 0.140 0.000 0.824 129 K HN 0.556 nan 8.250 nan 0.000 0.510 130 T N -0.628 113.989 114.554 0.105 0.000 2.759 130 T HA -0.195 4.156 4.350 0.002 0.000 0.269 130 T C 1.481 176.186 174.700 0.009 0.000 1.042 130 T CA 1.409 63.542 62.100 0.055 0.000 1.140 130 T CB -0.213 68.669 68.868 0.024 0.000 0.864 130 T HN 0.200 nan 8.240 nan 0.000 0.455 131 E N 0.766 120.908 120.200 -0.096 0.000 2.204 131 E HA -0.022 4.330 4.350 0.002 0.000 0.194 131 E C 1.685 178.141 176.600 -0.240 0.000 0.989 131 E CA 1.138 57.399 56.400 -0.231 0.000 0.824 131 E CB -0.615 28.829 29.700 -0.427 0.000 0.756 131 E HN 0.789 nan 8.360 nan 0.000 0.477 132 Y N -0.191 120.143 120.300 0.057 0.000 2.475 132 Y HA 0.107 4.658 4.550 0.002 0.000 0.289 132 Y C 0.672 176.607 175.900 0.059 0.000 1.121 132 Y CA -0.158 57.983 58.100 0.067 0.000 1.257 132 Y CB 0.454 38.965 38.460 0.085 0.000 1.026 132 Y HN -0.181 nan 8.280 nan 0.000 0.555 133 V N 1.360 121.384 119.914 0.183 0.000 2.481 133 V HA 0.177 4.299 4.120 0.002 0.000 0.286 133 V C -0.692 175.463 176.094 0.102 0.000 1.042 133 V CA -0.641 61.739 62.300 0.133 0.000 0.928 133 V CB 1.513 33.405 31.823 0.115 0.000 0.986 133 V HN 0.052 nan 8.190 nan 0.000 0.462 134 D N 3.216 123.682 120.400 0.111 0.000 2.542 134 D HA 0.348 4.989 4.640 0.002 0.000 0.252 134 D C 0.119 176.487 176.300 0.114 0.000 1.222 134 D CA -0.336 53.734 54.000 0.117 0.000 0.895 134 D CB 1.685 42.580 40.800 0.159 0.000 1.207 134 D HN 0.541 nan 8.370 nan 0.000 0.558 135 E N 2.622 122.881 120.200 0.098 0.000 2.603 135 E HA 0.132 4.483 4.350 0.002 0.000 0.211 135 E C 1.240 177.900 176.600 0.100 0.000 0.995 135 E CA -0.072 56.383 56.400 0.092 0.000 0.990 135 E CB 0.705 30.450 29.700 0.075 0.000 1.036 135 E HN 0.445 nan 8.360 nan 0.000 0.475 136 R N 0.775 121.342 120.500 0.111 0.000 2.148 136 R HA 0.025 4.366 4.340 0.002 0.000 0.227 136 R C 1.446 177.828 176.300 0.136 0.000 1.103 136 R CA 0.423 56.589 56.100 0.111 0.000 0.983 136 R CB 0.012 30.374 30.300 0.102 0.000 0.874 136 R HN -0.123 nan 8.270 nan 0.000 0.451 137 S N 0.613 116.411 115.700 0.163 0.000 2.580 137 S HA 0.075 4.546 4.470 0.002 0.000 0.274 137 S C 0.809 175.510 174.600 0.169 0.000 1.329 137 S CA -0.437 57.872 58.200 0.182 0.000 1.036 137 S CB 1.139 64.449 63.200 0.182 0.000 0.919 137 S HN 0.110 nan 8.310 nan 0.000 0.515 138 K N 2.214 122.746 120.400 0.221 0.000 2.366 138 K HA 0.058 4.380 4.320 0.002 0.000 0.198 138 K C 1.328 178.039 176.600 0.186 0.000 1.044 138 K CA 0.793 57.216 56.287 0.228 0.000 0.973 138 K CB 0.077 32.739 32.500 0.271 0.000 0.767 138 K HN 0.450 nan 8.250 nan 0.000 0.475 139 S N -0.257 115.525 115.700 0.135 0.000 2.830 139 S HA 0.179 4.650 4.470 0.002 0.000 0.249 139 S C -0.177 174.410 174.600 -0.022 0.000 1.084 139 S CA -0.185 58.042 58.200 0.045 0.000 0.852 139 S CB 0.497 63.718 63.200 0.036 0.000 0.802 139 S HN -0.050 nan 8.310 nan 0.000 0.481 140 L N 2.799 123.990 121.223 -0.054 0.000 2.329 140 L HA 0.565 4.907 4.340 0.002 0.000 0.279 140 L C 0.143 176.966 176.870 -0.078 0.000 1.014 140 L CA 0.005 54.755 54.840 -0.149 0.000 0.814 140 L CB 1.659 43.468 42.059 -0.418 0.000 1.257 140 L HN 0.239 nan 8.230 nan 0.000 0.424 141 T N 0.057 114.577 114.554 -0.057 0.000 2.908 141 T HA 0.890 5.241 4.350 0.002 0.000 0.290 141 T C -0.723 173.976 174.700 -0.002 0.000 1.034 141 T CA -0.780 61.324 62.100 0.007 0.000 1.010 141 T CB 1.742 70.631 68.868 0.035 0.000 1.068 141 T HN 0.196 nan 8.240 nan 0.000 0.481 142 V N 1.691 121.640 119.914 0.058 0.000 2.656 142 V HA 0.637 4.758 4.120 0.002 0.000 0.307 142 V C -1.066 175.079 176.094 0.084 0.000 1.051 142 V CA -0.739 61.605 62.300 0.073 0.000 0.893 142 V CB 1.833 33.742 31.823 0.142 0.000 0.999 142 V HN 1.081 nan 8.190 nan 0.000 0.426 143 D N 2.800 123.239 120.400 0.066 0.000 2.375 143 D HA 0.333 4.975 4.640 0.002 0.000 0.259 143 D C 0.888 177.226 176.300 0.063 0.000 1.235 143 D CA -0.537 53.505 54.000 0.071 0.000 0.924 143 D CB 1.121 41.938 40.800 0.029 0.000 1.143 143 D HN 0.415 nan 8.370 nan 0.000 0.529 144 R N 1.180 121.763 120.500 0.138 0.000 2.357 144 R HA -0.004 4.338 4.340 0.002 0.000 0.202 144 R C 1.374 177.692 176.300 0.030 0.000 1.047 144 R CA 0.607 56.790 56.100 0.138 0.000 1.034 144 R CB 0.188 30.649 30.300 0.268 0.000 0.875 144 R HN 0.309 nan 8.270 nan 0.000 0.473 145 T N 0.632 115.138 114.554 -0.079 0.000 2.867 145 T HA -0.081 4.271 4.350 0.002 0.000 0.268 145 T C 1.333 175.892 174.700 -0.236 0.000 1.057 145 T CA 1.254 63.235 62.100 -0.198 0.000 1.136 145 T CB 0.067 68.821 68.868 -0.190 0.000 0.874 145 T HN 0.028 nan 8.240 nan 0.000 0.466 146 K N 0.284 120.540 120.400 -0.239 0.000 2.393 146 K HA 0.201 4.522 4.320 0.002 0.000 0.193 146 K C 0.476 176.983 176.600 -0.155 0.000 1.026 146 K CA -0.165 55.897 56.287 -0.376 0.000 1.064 146 K CB -0.188 32.179 32.500 -0.222 0.000 0.833 146 K HN 0.265 nan 8.250 nan 0.000 0.521 147 C N 2.832 122.077 119.300 -0.091 0.000 2.482 147 C HA 0.227 4.688 4.460 0.002 0.000 0.378 147 C C 0.772 175.721 174.990 -0.067 0.000 1.284 147 C CA -0.946 58.045 59.018 -0.045 0.000 1.826 147 C CB -0.928 26.814 27.740 0.004 0.000 2.473 147 C HN 0.444 nan 8.230 nan 0.000 0.562 148 L N 7.219 128.388 121.223 -0.090 0.000 3.034 148 L HA 0.320 4.661 4.340 0.002 0.000 0.245 148 L C 0.649 177.495 176.870 -0.041 0.000 1.295 148 L CA -0.367 54.398 54.840 -0.125 0.000 1.068 148 L CB -1.774 40.090 42.059 -0.325 0.000 1.426 148 L HN 0.854 nan 8.230 nan 0.000 0.531 149 L N -0.462 120.771 121.223 0.018 0.000 5.090 149 L HA -0.257 4.084 4.340 0.002 0.000 0.471 149 L C 1.569 178.524 176.870 0.140 0.000 1.241 149 L CA 0.911 55.815 54.840 0.105 0.000 0.601 149 L CB -1.927 40.231 42.059 0.164 0.000 1.240 149 L HN 0.571 nan 8.230 nan 0.000 0.641 150 C N -0.591 118.769 119.300 0.099 0.000 2.514 150 C HA 0.549 5.010 4.460 0.002 0.000 0.271 150 C C 2.092 177.176 174.990 0.157 0.000 1.399 150 C CA 0.024 59.104 59.018 0.103 0.000 1.765 150 C CB -0.992 26.783 27.740 0.058 0.000 1.893 150 C HN 1.639 nan 8.230 nan 0.000 0.531 151 G N 0.856 109.769 108.800 0.188 0.000 2.159 151 G HA2 -0.292 3.669 3.960 0.002 0.000 0.256 151 G HA3 -0.292 3.669 3.960 0.002 0.000 0.256 151 G C 1.002 175.921 174.900 0.032 0.000 0.977 151 G CA 0.569 45.786 45.100 0.196 0.000 0.652 151 G HN 0.608 nan 8.290 nan 0.000 0.531 152 R N -0.282 120.223 120.500 0.007 0.000 2.115 152 R HA -0.013 4.329 4.340 0.002 0.000 0.230 152 R C 3.018 179.281 176.300 -0.063 0.000 1.111 152 R CA 1.992 58.074 56.100 -0.030 0.000 0.976 152 R CB -0.643 29.645 30.300 -0.020 0.000 0.870 152 R HN 0.873 nan 8.270 nan 0.000 0.445 153 C N -1.334 117.921 119.300 -0.076 0.000 2.457 153 C HA 0.074 4.536 4.460 0.002 0.000 0.278 153 C C 2.429 177.346 174.990 -0.121 0.000 1.309 153 C CA -0.187 58.778 59.018 -0.090 0.000 1.735 153 C CB -0.905 26.787 27.740 -0.080 0.000 1.992 153 C HN 0.115 nan 8.230 nan 0.000 0.493 154 V N 2.445 122.249 119.914 -0.183 0.000 2.358 154 V HA -0.209 3.912 4.120 0.002 0.000 0.246 154 V C 2.490 178.512 176.094 -0.120 0.000 1.047 154 V CA 2.628 64.808 62.300 -0.202 0.000 1.035 154 V CB -1.109 30.439 31.823 -0.458 0.000 0.658 154 V HN 0.612 nan 8.190 nan 0.000 0.452 155 N N 0.306 118.956 118.700 -0.084 0.000 2.106 155 N HA -0.110 4.632 4.740 0.002 0.000 0.188 155 N C 1.954 177.384 175.510 -0.133 0.000 1.029 155 N CA 1.267 54.272 53.050 -0.075 0.000 0.848 155 N CB -0.359 38.096 38.487 -0.054 0.000 1.007 155 N HN 0.451 nan 8.380 nan 0.000 0.423 156 A N 0.276 123.020 122.820 -0.127 0.000 1.933 156 A HA -0.201 4.120 4.320 0.002 0.000 0.218 156 A C 2.464 179.957 177.584 -0.152 0.000 1.175 156 A CA 1.245 53.200 52.037 -0.137 0.000 0.628 156 A CB -1.209 17.725 19.000 -0.110 0.000 0.814 156 A HN 0.578 nan 8.150 nan 0.000 0.444 157 C N -0.683 118.525 119.300 -0.153 0.000 2.440 157 C HA 0.072 4.533 4.460 0.002 0.000 0.278 157 C C 2.906 177.720 174.990 -0.294 0.000 1.295 157 C CA 1.113 60.035 59.018 -0.160 0.000 1.738 157 C CB -1.543 26.129 27.740 -0.113 0.000 1.987 157 C HN 0.604 nan 8.230 nan 0.000 0.492 158 G N 0.337 108.859 108.800 -0.463 0.000 2.402 158 G HA2 -0.113 3.848 3.960 0.002 0.000 0.216 158 G HA3 -0.113 3.848 3.960 0.002 0.000 0.216 158 G C 1.788 176.425 174.900 -0.438 0.000 1.162 158 G CA 0.594 45.173 45.100 -0.867 0.000 0.777 158 G HN 0.515 nan 8.290 nan 0.000 0.539 159 K N 0.804 121.051 120.400 -0.255 0.000 2.062 159 K HA 0.036 4.357 4.320 0.002 0.000 0.205 159 K C 2.167 178.663 176.600 -0.173 0.000 1.051 159 K CA 0.636 56.817 56.287 -0.176 0.000 0.941 159 K CB -0.506 31.889 32.500 -0.175 0.000 0.719 159 K HN 0.260 nan 8.250 nan 0.000 0.440 160 N N 0.384 118.976 118.700 -0.181 0.000 2.207 160 N HA -0.086 4.655 4.740 0.002 0.000 0.182 160 N C 1.719 177.292 175.510 0.105 0.000 1.020 160 N CA 1.915 54.895 53.050 -0.116 0.000 0.858 160 N CB 0.199 38.626 38.487 -0.099 0.000 0.991 160 N HN 0.384 nan 8.380 nan 0.000 0.427 161 T N -2.648 111.921 114.554 0.025 0.000 2.955 161 T HA 0.148 4.499 4.350 0.002 0.000 0.251 161 T C 0.434 175.234 174.700 0.166 0.000 1.002 161 T CA -0.026 62.132 62.100 0.096 0.000 0.970 161 T CB 0.559 69.469 68.868 0.071 0.000 1.091 161 T HN -0.090 nan 8.240 nan 0.000 0.495 162 E N 1.211 121.399 120.200 -0.019 0.000 2.971 162 E HA -0.233 4.119 4.350 0.002 0.000 0.271 162 E C 1.171 177.752 176.600 -0.032 0.000 1.053 162 E CA 1.427 57.777 56.400 -0.084 0.000 0.817 162 E CB -2.239 27.474 29.700 0.021 0.000 1.410 162 E HN 0.912 nan 8.360 nan 0.000 0.445 163 T N -4.197 110.394 114.554 0.062 0.000 3.035 163 T HA -0.058 4.293 4.350 0.002 0.000 0.259 163 T C 1.054 175.921 174.700 0.277 0.000 1.078 163 T CA 0.765 62.975 62.100 0.184 0.000 1.132 163 T CB -0.286 68.758 68.868 0.293 0.000 0.900 163 T HN 0.252 nan 8.240 nan 0.000 0.480 164 Y N 0.481 120.810 120.300 0.048 0.000 3.491 164 Y HA -0.257 4.295 4.550 0.002 0.000 0.215 164 Y C 1.672 177.601 175.900 0.048 0.000 1.219 164 Y CA -0.121 57.998 58.100 0.031 0.000 1.485 164 Y CB -2.083 36.383 38.460 0.009 0.000 1.450 164 Y HN 0.464 nan 8.280 nan 0.000 0.603 165 A N -0.630 122.292 122.820 0.169 0.000 2.014 165 A HA 0.003 4.325 4.320 0.002 0.000 0.218 165 A C 1.286 178.955 177.584 0.141 0.000 1.163 165 A CA 1.079 53.208 52.037 0.153 0.000 0.652 165 A CB -0.020 19.087 19.000 0.179 0.000 0.808 165 A HN 0.366 nan 8.150 nan 0.000 0.449 166 M N 1.102 120.780 119.600 0.129 0.000 2.084 166 M HA 0.398 4.879 4.480 0.002 0.000 0.351 166 M C -0.692 175.613 176.300 0.008 0.000 1.240 166 M CA 0.080 55.448 55.300 0.113 0.000 1.083 166 M CB 0.271 32.908 32.600 0.062 0.000 1.593 166 M HN 0.164 nan 8.290 nan 0.000 0.463 167 K N 3.776 124.162 120.400 -0.022 0.000 2.400 167 K HA 0.527 4.848 4.320 0.002 0.000 0.246 167 K C -1.316 175.220 176.600 -0.106 0.000 0.995 167 K CA -0.645 55.618 56.287 -0.039 0.000 0.840 167 K CB 1.841 34.361 32.500 0.033 0.000 1.293 167 K HN 0.473 nan 8.250 nan 0.000 0.445 168 F N 1.981 121.964 119.950 0.055 0.000 2.420 168 F HA 0.290 4.818 4.527 0.002 0.000 0.352 168 F C 0.145 175.958 175.800 0.023 0.000 1.108 168 F CA -0.534 57.490 58.000 0.039 0.000 1.162 168 F CB 0.515 39.536 39.000 0.034 0.000 1.118 168 F HN 0.033 nan 8.300 nan 0.000 0.510 169 L N 3.457 124.801 121.223 0.201 0.000 2.333 169 L HA 0.427 4.768 4.340 0.002 0.000 0.269 169 L C -0.332 176.595 176.870 0.095 0.000 1.010 169 L CA -0.960 53.944 54.840 0.107 0.000 0.818 169 L CB 1.870 43.960 42.059 0.052 0.000 1.306 169 L HN 0.550 nan 8.230 nan 0.000 0.430 170 N N 2.141 120.875 118.700 0.056 0.000 2.444 170 N HA 0.217 4.958 4.740 0.002 0.000 0.262 170 N C -1.362 174.163 175.510 0.025 0.000 0.974 170 N CA -0.388 52.686 53.050 0.039 0.000 0.933 170 N CB 1.479 39.981 38.487 0.025 0.000 1.137 170 N HN 0.561 nan 8.380 nan 0.000 0.498 171 K N 3.766 124.182 120.400 0.026 0.000 2.572 171 K HA 0.191 4.512 4.320 0.002 0.000 0.244 171 K C -0.733 175.874 176.600 0.011 0.000 0.965 171 K CA -0.300 55.995 56.287 0.014 0.000 0.943 171 K CB -0.074 32.434 32.500 0.012 0.000 1.154 171 K HN 0.722 nan 8.250 nan 0.000 0.447 172 N N 3.147 121.851 118.700 0.006 0.000 2.727 172 N HA -0.233 4.508 4.740 0.002 0.000 0.251 172 N C 0.474 175.991 175.510 0.011 0.000 1.040 172 N CA 0.441 53.495 53.050 0.006 0.000 0.712 172 N CB -0.940 37.548 38.487 0.002 0.000 0.912 172 N HN 1.056 nan 8.380 nan 0.000 0.545 173 G N -1.653 107.153 108.800 0.011 0.000 2.212 173 G HA2 -0.377 3.584 3.960 0.002 0.000 0.266 173 G HA3 -0.377 3.584 3.960 0.002 0.000 0.266 173 G C 0.109 175.018 174.900 0.015 0.000 0.978 173 G CA 0.887 45.993 45.100 0.011 0.000 0.632 173 G HN 0.350 nan 8.290 nan 0.000 0.537 174 K N 0.584 120.998 120.400 0.023 0.000 2.156 174 K HA 0.649 4.970 4.320 0.002 0.000 0.250 174 K C -0.217 176.408 176.600 0.041 0.000 0.955 174 K CA -0.367 55.939 56.287 0.031 0.000 0.855 174 K CB 1.463 33.989 32.500 0.043 0.000 1.101 174 K HN 0.080 nan 8.250 nan 0.000 0.434 175 T N 2.803 117.386 114.554 0.048 0.000 2.767 175 T HA 0.541 4.892 4.350 0.002 0.000 0.288 175 T C 0.489 175.257 174.700 0.114 0.000 0.963 175 T CA -0.576 61.571 62.100 0.078 0.000 1.019 175 T CB 0.168 69.067 68.868 0.050 0.000 0.923 175 T HN 0.526 nan 8.240 nan 0.000 0.468 176 I N 0.491 121.143 120.570 0.136 0.000 3.206 176 I HA 0.840 5.012 4.170 0.002 0.000 0.313 176 I C -0.873 175.339 176.117 0.159 0.000 1.103 176 I CA -1.883 59.500 61.300 0.137 0.000 0.985 176 I CB 1.699 39.759 38.000 0.100 0.000 1.240 176 I HN 0.508 nan 8.210 nan 0.000 0.464 177 I N 0.240 120.876 120.570 0.110 0.000 2.648 177 I HA 1.075 5.246 4.170 0.002 0.000 0.304 177 I C 0.208 176.369 176.117 0.073 0.000 1.009 177 I CA -0.161 61.166 61.300 0.045 0.000 1.114 177 I CB 1.374 39.354 38.000 -0.033 0.000 1.293 177 I HN 1.009 nan 8.210 nan 0.000 0.449 178 G N 1.684 110.514 108.800 0.050 0.000 2.321 178 G HA2 0.623 4.585 3.960 0.002 0.000 0.296 178 G HA3 0.623 4.585 3.960 0.002 0.000 0.296 178 G C -1.473 173.308 174.900 -0.198 0.000 1.287 178 G CA -0.391 44.715 45.100 0.010 0.000 0.846 178 G HN 1.005 nan 8.290 nan 0.000 0.508 179 A N -0.525 121.885 122.820 -0.683 0.000 2.280 179 A HA 0.667 4.989 4.320 0.002 0.000 0.268 179 A C 0.596 178.009 177.584 -0.285 0.000 1.111 179 A CA 0.225 51.882 52.037 -0.634 0.000 0.814 179 A CB 0.216 18.597 19.000 -1.031 0.000 1.093 179 A HN 0.857 nan 8.150 nan 0.000 0.498 180 E N 0.203 120.293 120.200 -0.183 0.000 2.465 180 E HA 0.053 4.404 4.350 0.002 0.000 0.260 180 E C -0.616 175.919 176.600 -0.108 0.000 0.980 180 E CA 0.457 56.796 56.400 -0.101 0.000 0.927 180 E CB 0.004 29.666 29.700 -0.065 0.000 0.934 180 E HN 0.548 nan 8.360 nan 0.000 0.459 181 D N 3.911 124.267 120.400 -0.073 0.000 2.911 181 D HA -0.263 4.379 4.640 0.002 0.000 0.227 181 D C 0.031 176.286 176.300 -0.074 0.000 1.164 181 D CA 1.364 55.328 54.000 -0.060 0.000 0.782 181 D CB -1.212 39.557 40.800 -0.051 0.000 1.094 181 D HN 0.890 nan 8.370 nan 0.000 0.425 182 E N -1.033 119.106 120.200 -0.101 0.000 2.494 182 E HA -0.313 4.038 4.350 0.002 0.000 0.249 182 E C -0.192 176.330 176.600 -0.130 0.000 1.184 182 E CA 1.084 57.414 56.400 -0.117 0.000 0.727 182 E CB -0.479 29.184 29.700 -0.061 0.000 1.281 182 E HN 0.482 nan 8.360 nan 0.000 0.405 183 K N -0.262 120.040 120.400 -0.162 0.000 2.118 183 K HA 0.233 4.555 4.320 0.002 0.000 0.240 183 K C 0.409 176.897 176.600 -0.186 0.000 1.035 183 K CA -0.145 56.062 56.287 -0.132 0.000 0.899 183 K CB 0.715 33.148 32.500 -0.111 0.000 1.085 183 K HN 0.255 nan 8.250 nan 0.000 0.498 184 C N 1.719 120.972 119.300 -0.079 0.000 2.648 184 C HA 0.079 4.540 4.460 0.002 0.000 0.419 184 C C 1.633 176.605 174.990 -0.029 0.000 1.352 184 C CA -0.430 58.589 59.018 0.003 0.000 1.816 184 C CB -1.356 26.427 27.740 0.073 0.000 2.598 184 C HN 0.731 nan 8.230 nan 0.000 0.598 185 F N 2.360 122.316 119.950 0.011 0.000 2.147 185 F HA -0.138 4.390 4.527 0.002 0.000 0.301 185 F C 1.966 177.745 175.800 -0.036 0.000 1.084 185 F CA 2.276 60.270 58.000 -0.010 0.000 1.268 185 F CB -0.358 38.634 39.000 -0.012 0.000 1.009 185 F HN 0.606 nan 8.300 nan 0.000 0.486 186 D N -0.363 120.135 120.400 0.164 0.000 2.218 186 D HA -0.139 4.502 4.640 0.002 0.000 0.204 186 D C 1.384 177.700 176.300 0.027 0.000 0.976 186 D CA 1.274 55.307 54.000 0.056 0.000 0.853 186 D CB -0.427 40.489 40.800 0.193 0.000 0.939 186 D HN 0.311 nan 8.370 nan 0.000 0.481 187 D N -0.155 120.266 120.400 0.035 0.000 2.328 187 D HA 0.017 4.659 4.640 0.002 0.000 0.221 187 D C 0.980 177.262 176.300 -0.030 0.000 1.072 187 D CA 0.304 54.309 54.000 0.009 0.000 0.850 187 D CB 0.338 41.145 40.800 0.011 0.000 0.922 187 D HN 0.286 nan 8.370 nan 0.000 0.516 188 T N -2.880 111.650 114.554 -0.039 0.000 2.841 188 T HA 0.256 4.607 4.350 0.002 0.000 0.276 188 T C 0.883 175.556 174.700 -0.045 0.000 1.003 188 T CA -0.716 61.353 62.100 -0.052 0.000 0.995 188 T CB 0.874 69.701 68.868 -0.068 0.000 1.260 188 T HN -0.257 nan 8.240 nan 0.000 0.581 189 N N -0.686 117.993 118.700 -0.036 0.000 2.571 189 N HA 0.077 4.818 4.740 0.002 0.000 0.189 189 N C 0.705 176.282 175.510 0.111 0.000 1.154 189 N CA -0.168 52.870 53.050 -0.020 0.000 0.907 189 N CB -0.308 38.149 38.487 -0.049 0.000 0.977 189 N HN 0.607 nan 8.380 nan 0.000 0.449 190 C N 0.957 120.314 119.300 0.095 0.000 2.563 190 C HA -0.041 4.420 4.460 0.002 0.000 0.411 190 C C 1.749 176.758 174.990 0.032 0.000 1.386 190 C CA -0.281 58.808 59.018 0.118 0.000 1.703 190 C CB -0.647 27.214 27.740 0.202 0.000 2.596 190 C HN 0.444 nan 8.230 nan 0.000 0.605 191 L N 5.881 127.125 121.223 0.035 0.000 2.567 191 L HA 0.160 4.501 4.340 0.002 0.000 0.225 191 L C 1.460 178.280 176.870 -0.083 0.000 1.119 191 L CA 0.130 54.954 54.840 -0.026 0.000 0.871 191 L CB -0.498 41.574 42.059 0.021 0.000 1.036 191 L HN 0.851 nan 8.230 nan 0.000 0.459 192 L N -0.856 120.323 121.223 -0.073 0.000 4.040 192 L HA -0.310 4.031 4.340 0.002 0.000 0.410 192 L C 2.003 178.830 176.870 -0.072 0.000 1.187 192 L CA 0.256 55.041 54.840 -0.093 0.000 0.956 192 L CB -2.445 39.530 42.059 -0.139 0.000 2.022 192 L HN 0.627 nan 8.230 nan 0.000 0.897 193 C N -1.964 117.305 119.300 -0.052 0.000 2.422 193 C HA 0.327 4.789 4.460 0.002 0.000 0.279 193 C C 2.143 177.100 174.990 -0.055 0.000 1.305 193 C CA 0.621 59.615 59.018 -0.039 0.000 1.757 193 C CB -0.827 26.902 27.740 -0.019 0.000 1.962 193 C HN 1.340 nan 8.230 nan 0.000 0.499 194 G N -0.275 108.478 108.800 -0.077 0.000 2.157 194 G HA2 -0.233 3.729 3.960 0.002 0.000 0.248 194 G HA3 -0.233 3.729 3.960 0.002 0.000 0.248 194 G C 0.716 175.566 174.900 -0.084 0.000 0.979 194 G CA 0.518 45.562 45.100 -0.093 0.000 0.650 194 G HN 0.532 nan 8.290 nan 0.000 0.529 195 Q N -0.306 119.452 119.800 -0.070 0.000 2.364 195 Q HA -0.074 4.268 4.340 0.002 0.000 0.207 195 Q C 2.884 178.842 176.000 -0.069 0.000 0.970 195 Q CA 1.761 57.524 55.803 -0.066 0.000 0.888 195 Q CB -0.693 28.012 28.738 -0.056 0.000 0.951 195 Q HN 1.119 nan 8.270 nan 0.000 0.469 196 C N -1.499 117.755 119.300 -0.077 0.000 2.457 196 C HA 0.064 4.526 4.460 0.002 0.000 0.278 196 C C 2.547 177.507 174.990 -0.050 0.000 1.309 196 C CA -0.247 58.726 59.018 -0.074 0.000 1.735 196 C CB -1.287 26.396 27.740 -0.095 0.000 1.992 196 C HN 0.313 nan 8.230 nan 0.000 0.493 197 I N 1.500 122.039 120.570 -0.051 0.000 2.226 197 I HA -0.154 4.018 4.170 0.002 0.000 0.245 197 I C 2.653 178.830 176.117 0.099 0.000 1.100 197 I CA 1.459 62.767 61.300 0.012 0.000 1.374 197 I CB -0.420 37.566 38.000 -0.023 0.000 1.057 197 I HN 0.199 nan 8.210 nan 0.000 0.413 198 I N 1.059 121.619 120.570 -0.017 0.000 2.361 198 I HA -0.229 3.942 4.170 0.002 0.000 0.251 198 I C 2.559 178.714 176.117 0.065 0.000 1.133 198 I CA 1.516 62.789 61.300 -0.046 0.000 1.413 198 I CB -1.337 36.602 38.000 -0.101 0.000 1.073 198 I HN 0.198 nan 8.210 nan 0.000 0.424 199 A N -0.695 122.140 122.820 0.024 0.000 2.218 199 A HA -0.049 4.273 4.320 0.002 0.000 0.209 199 A C 1.363 178.963 177.584 0.026 0.000 1.168 199 A CA -0.117 51.926 52.037 0.010 0.000 0.804 199 A CB -0.525 18.452 19.000 -0.039 0.000 0.834 199 A HN 0.450 nan 8.150 nan 0.000 0.482 200 C N 2.166 121.495 119.300 0.048 0.000 2.576 200 C HA 0.371 4.832 4.460 0.002 0.000 0.401 200 C C -0.477 174.506 174.990 -0.013 0.000 1.314 200 C CA -1.165 57.862 59.018 0.016 0.000 1.855 200 C CB 0.474 28.223 27.740 0.015 0.000 2.537 200 C HN 0.469 nan 8.230 nan 0.000 0.578 201 P HA -0.002 nan 4.420 nan 0.000 0.236 201 P C 0.298 177.572 177.300 -0.043 0.000 1.177 201 P CA 1.115 64.200 63.100 -0.025 0.000 0.773 201 P CB -0.090 31.619 31.700 0.016 0.000 0.878 202 V N -4.266 115.622 119.914 -0.043 0.000 3.165 202 V HA 0.805 4.926 4.120 0.002 0.000 0.307 202 V C 1.319 177.393 176.094 -0.034 0.000 1.281 202 V CA -0.354 61.941 62.300 -0.009 0.000 1.056 202 V CB 0.492 32.340 31.823 0.042 0.000 1.178 202 V HN -0.215 nan 8.190 nan 0.000 0.475 203 A N -1.007 121.814 122.820 0.002 0.000 2.238 203 A HA 0.536 4.857 4.320 0.002 0.000 0.208 203 A C 2.013 179.589 177.584 -0.012 0.000 1.177 203 A CA 1.105 53.135 52.037 -0.010 0.000 0.804 203 A CB -0.970 18.031 19.000 0.001 0.000 0.823 203 A HN 1.533 nan 8.150 nan 0.000 0.482 204 A N 0.050 122.860 122.820 -0.016 0.000 1.865 204 A HA 0.049 4.371 4.320 0.002 0.000 0.217 204 A C 1.014 178.597 177.584 -0.001 0.000 1.191 204 A CA 0.873 52.903 52.037 -0.011 0.000 0.623 204 A CB -0.370 18.622 19.000 -0.012 0.000 0.826 204 A HN 0.451 nan 8.150 nan 0.000 0.444 205 L N -0.165 121.054 121.223 -0.007 0.000 2.295 205 L HA 0.550 4.891 4.340 0.002 0.000 0.285 205 L C 0.054 176.921 176.870 -0.005 0.000 1.035 205 L CA -0.330 54.497 54.840 -0.022 0.000 0.806 205 L CB 1.651 43.686 42.059 -0.041 0.000 1.214 205 L HN 0.278 nan 8.230 nan 0.000 0.426 206 S N 1.454 117.143 115.700 -0.020 0.000 2.638 206 S HA 0.390 4.861 4.470 0.002 0.000 0.274 206 S C -1.299 173.288 174.600 -0.022 0.000 1.157 206 S CA -0.821 57.379 58.200 0.001 0.000 0.826 206 S CB 1.635 64.844 63.200 0.015 0.000 1.139 206 S HN 0.637 nan 8.310 nan 0.000 0.474 207 E N 1.547 121.742 120.200 -0.009 0.000 2.349 207 E HA 0.308 4.659 4.350 0.002 0.000 0.265 207 E C -0.770 175.834 176.600 0.006 0.000 1.064 207 E CA -0.679 55.709 56.400 -0.021 0.000 0.886 207 E CB 0.547 30.231 29.700 -0.028 0.000 1.036 207 E HN 0.322 nan 8.360 nan 0.000 0.413 208 K N 1.375 121.784 120.400 0.015 0.000 2.378 208 K HA 0.040 4.362 4.320 0.002 0.000 0.288 208 K C -0.352 176.313 176.600 0.108 0.000 1.057 208 K CA -0.032 56.299 56.287 0.073 0.000 0.971 208 K CB 0.442 33.008 32.500 0.110 0.000 0.975 208 K HN 0.496 nan 8.250 nan 0.000 0.475 209 S N 3.715 119.491 115.700 0.127 0.000 2.549 209 S HA 0.050 4.522 4.470 0.002 0.000 0.283 209 S C -0.114 174.664 174.600 0.297 0.000 1.320 209 S CA -0.178 58.113 58.200 0.152 0.000 1.058 209 S CB 0.177 63.440 63.200 0.105 0.000 0.882 209 S HN 0.703 nan 8.310 nan 0.000 0.498 210 H N 3.839 122.949 119.070 0.067 0.000 2.662 210 H HA 0.278 4.836 4.556 0.002 0.000 0.268 210 H C 0.961 176.350 175.328 0.103 0.000 1.152 210 H CA 0.003 56.104 56.048 0.089 0.000 1.072 210 H CB 0.156 29.976 29.762 0.097 0.000 1.660 210 H HN 0.711 nan 8.280 nan 0.000 0.584 211 M N -2.069 117.638 119.600 0.178 0.000 2.495 211 M HA 0.229 4.710 4.480 0.002 0.000 0.237 211 M C 0.119 176.467 176.300 0.081 0.000 1.131 211 M CA 0.654 56.034 55.300 0.133 0.000 1.032 211 M CB 0.412 33.077 32.600 0.108 0.000 1.513 211 M HN -0.182 nan 8.290 nan 0.000 0.488 212 D N 1.833 122.273 120.400 0.066 0.000 2.213 212 D HA 0.012 4.653 4.640 0.002 0.000 0.205 212 D C 2.121 178.429 176.300 0.014 0.000 0.961 212 D CA 0.882 54.898 54.000 0.027 0.000 0.853 212 D CB 0.055 40.868 40.800 0.022 0.000 0.967 212 D HN 0.384 nan 8.370 nan 0.000 0.496 213 R N 0.268 120.799 120.500 0.052 0.000 2.073 213 R HA -0.071 4.270 4.340 0.002 0.000 0.234 213 R C 2.187 178.493 176.300 0.009 0.000 1.134 213 R CA 0.865 57.018 56.100 0.088 0.000 0.952 213 R CB -0.568 29.850 30.300 0.197 0.000 0.850 213 R HN 0.115 nan 8.270 nan 0.000 0.433 214 V N 2.290 122.259 119.914 0.090 0.000 2.261 214 V HA -0.299 3.822 4.120 0.002 0.000 0.246 214 V C 2.355 178.382 176.094 -0.112 0.000 1.047 214 V CA 2.285 64.619 62.300 0.057 0.000 1.015 214 V CB -0.520 31.424 31.823 0.202 0.000 0.642 214 V HN 0.409 nan 8.190 nan 0.000 0.446 215 K N 0.794 121.146 120.400 -0.079 0.000 2.097 215 K HA -0.143 4.178 4.320 0.002 0.000 0.205 215 K C 1.697 178.204 176.600 -0.154 0.000 1.050 215 K CA 2.006 58.223 56.287 -0.117 0.000 0.938 215 K CB -0.527 31.934 32.500 -0.065 0.000 0.718 215 K HN 0.366 nan 8.250 nan 0.000 0.442 216 N N 1.111 119.719 118.700 -0.155 0.000 2.244 216 N HA -0.069 4.673 4.740 0.002 0.000 0.183 216 N C 1.796 177.147 175.510 -0.264 0.000 1.016 216 N CA 1.487 54.437 53.050 -0.168 0.000 0.866 216 N CB -0.390 38.019 38.487 -0.129 0.000 0.980 216 N HN 0.442 nan 8.380 nan 0.000 0.430 217 A N 1.124 123.674 122.820 -0.449 0.000 1.898 217 A HA -0.002 4.319 4.320 0.002 0.000 0.216 217 A C 2.320 179.687 177.584 -0.361 0.000 1.181 217 A CA 0.779 52.442 52.037 -0.624 0.000 0.620 217 A CB -0.668 17.576 19.000 -1.259 0.000 0.819 217 A HN 0.195 nan 8.150 nan 0.000 0.442 218 L N -0.222 120.808 121.223 -0.322 0.000 2.141 218 L HA -0.151 4.190 4.340 0.002 0.000 0.209 218 L C 1.791 178.540 176.870 -0.201 0.000 1.094 218 L CA 0.979 55.649 54.840 -0.283 0.000 0.763 218 L CB -0.452 41.402 42.059 -0.341 0.000 0.908 218 L HN 0.368 nan 8.230 nan 0.000 0.437 219 N N 0.120 118.716 118.700 -0.173 0.000 2.424 219 N HA 0.068 4.809 4.740 0.002 0.000 0.178 219 N C 0.642 176.088 175.510 -0.106 0.000 1.060 219 N CA 0.400 53.376 53.050 -0.123 0.000 0.901 219 N CB 0.110 38.535 38.487 -0.104 0.000 0.979 219 N HN 0.122 nan 8.380 nan 0.000 0.451 220 A N 2.007 124.752 122.820 -0.124 0.000 2.395 220 A HA 0.296 4.618 4.320 0.002 0.000 0.286 220 A C -1.279 176.268 177.584 -0.062 0.000 1.193 220 A CA -1.002 50.981 52.037 -0.090 0.000 0.852 220 A CB 0.415 19.353 19.000 -0.104 0.000 1.118 220 A HN -0.019 nan 8.150 nan 0.000 0.524 221 P HA -0.207 nan 4.420 nan 0.000 0.217 221 P C 1.339 178.635 177.300 -0.006 0.000 1.148 221 P CA 1.585 64.670 63.100 -0.026 0.000 0.828 221 P CB 0.313 32.002 31.700 -0.020 0.000 0.783 222 E N -0.726 119.477 120.200 0.005 0.000 2.318 222 E HA -0.030 4.322 4.350 0.002 0.000 0.193 222 E C 0.331 176.968 176.600 0.061 0.000 0.998 222 E CA 0.734 57.152 56.400 0.030 0.000 0.859 222 E CB -0.410 29.307 29.700 0.029 0.000 0.812 222 E HN 0.108 nan 8.360 nan 0.000 0.492 223 K N 2.050 122.477 120.400 0.045 0.000 2.349 223 K HA 0.074 4.396 4.320 0.002 0.000 0.288 223 K C -0.257 176.403 176.600 0.100 0.000 1.058 223 K CA -0.247 56.090 56.287 0.083 0.000 0.953 223 K CB 0.513 33.022 32.500 0.014 0.000 0.997 223 K HN 0.205 nan 8.250 nan 0.000 0.477 224 H N 3.638 122.768 119.070 0.099 0.000 2.741 224 H HA 0.170 4.728 4.556 0.002 0.000 0.282 224 H C -0.952 174.481 175.328 0.176 0.000 1.122 224 H CA -0.505 55.614 56.048 0.119 0.000 1.293 224 H CB 0.300 30.145 29.762 0.138 0.000 1.415 224 H HN 0.110 nan 8.280 nan 0.000 0.472 225 V N 7.454 127.395 119.914 0.046 0.000 2.385 225 V HA 0.125 4.246 4.120 0.002 0.000 0.269 225 V C 0.454 176.697 176.094 0.248 0.000 1.043 225 V CA -0.642 61.791 62.300 0.222 0.000 0.906 225 V CB 0.844 32.758 31.823 0.152 0.000 0.995 225 V HN 0.513 nan 8.190 nan 0.000 0.467 226 I N 5.580 126.311 120.570 0.268 0.000 2.385 226 I HA 0.507 4.679 4.170 0.002 0.000 0.294 226 I C 0.074 176.258 176.117 0.112 0.000 0.988 226 I CA -0.431 60.948 61.300 0.131 0.000 1.265 226 I CB 1.465 39.544 38.000 0.133 0.000 1.388 226 I HN 0.374 nan 8.210 nan 0.000 0.480 227 V N 5.201 125.046 119.914 -0.115 0.000 2.864 227 V HA 0.945 5.066 4.120 0.002 0.000 0.314 227 V C -0.754 175.266 176.094 -0.123 0.000 1.073 227 V CA -0.398 61.720 62.300 -0.303 0.000 0.956 227 V CB 2.015 33.210 31.823 -1.046 0.000 1.023 227 V HN 0.984 nan 8.190 nan 0.000 0.435 228 A N 6.797 129.529 122.820 -0.146 0.000 2.513 228 A HA 0.785 5.106 4.320 0.002 0.000 0.296 228 A C -0.827 176.637 177.584 -0.200 0.000 1.052 228 A CA -0.585 51.336 52.037 -0.194 0.000 0.714 228 A CB 1.641 20.293 19.000 -0.579 0.000 1.279 228 A HN 1.342 nan 8.150 nan 0.000 0.397 229 M N 1.935 121.454 119.600 -0.135 0.000 2.423 229 M HA 0.845 5.326 4.480 0.002 0.000 0.335 229 M C 0.239 176.448 176.300 -0.152 0.000 1.177 229 M CA -0.438 54.789 55.300 -0.123 0.000 1.038 229 M CB 1.688 34.238 32.600 -0.084 0.000 1.641 229 M HN 1.039 nan 8.290 nan 0.000 0.455 230 A N 3.273 126.014 122.820 -0.131 0.000 2.406 230 A HA 0.433 4.754 4.320 0.002 0.000 0.243 230 A C -1.587 175.918 177.584 -0.133 0.000 1.082 230 A CA -1.307 50.656 52.037 -0.124 0.000 0.786 230 A CB -0.645 18.309 19.000 -0.078 0.000 1.029 230 A HN 0.826 nan 8.150 nan 0.000 0.495 231 P HA -0.169 nan 4.420 nan 0.000 0.216 231 P C 1.373 178.616 177.300 -0.096 0.000 1.157 231 P CA 2.113 65.124 63.100 -0.150 0.000 0.880 231 P CB -0.077 31.556 31.700 -0.111 0.000 0.791 232 S N -0.783 114.880 115.700 -0.061 0.000 2.481 232 S HA -0.041 4.431 4.470 0.002 0.000 0.231 232 S C 2.031 176.611 174.600 -0.033 0.000 0.996 232 S CA 0.602 58.778 58.200 -0.040 0.000 0.942 232 S CB -0.985 62.198 63.200 -0.028 0.000 0.768 232 S HN -0.019 nan 8.310 nan 0.000 0.520 233 V N 3.399 123.284 119.914 -0.048 0.000 2.295 233 V HA -0.212 3.909 4.120 0.002 0.000 0.246 233 V C 2.583 178.662 176.094 -0.026 0.000 1.049 233 V CA 1.941 64.216 62.300 -0.041 0.000 1.024 233 V CB -0.716 31.073 31.823 -0.057 0.000 0.648 233 V HN 0.594 nan 8.190 nan 0.000 0.447 234 R N 1.314 121.791 120.500 -0.039 0.000 2.285 234 R HA 0.051 4.392 4.340 0.002 0.000 0.213 234 R C 1.695 178.005 176.300 0.017 0.000 1.068 234 R CA 1.384 57.472 56.100 -0.020 0.000 1.004 234 R CB -0.368 29.899 30.300 -0.054 0.000 0.873 234 R HN 0.435 nan 8.270 nan 0.000 0.467 235 A N 0.806 123.634 122.820 0.014 0.000 2.348 235 A HA 0.111 4.433 4.320 0.002 0.000 0.224 235 A C 1.555 179.172 177.584 0.055 0.000 1.227 235 A CA 0.399 52.458 52.037 0.037 0.000 0.885 235 A CB 0.315 19.329 19.000 0.025 0.000 0.933 235 A HN 0.537 nan 8.150 nan 0.000 0.506 236 S N -1.901 113.825 115.700 0.044 0.000 2.658 236 S HA 0.148 4.619 4.470 0.002 0.000 0.277 236 S C 1.417 176.035 174.600 0.030 0.000 1.078 236 S CA 0.522 58.751 58.200 0.049 0.000 1.124 236 S CB -0.833 62.391 63.200 0.039 0.000 1.016 236 S HN 0.266 nan 8.310 nan 0.000 0.543 237 I N 2.939 123.521 120.570 0.021 0.000 2.614 237 I HA 0.045 4.217 4.170 0.002 0.000 0.258 237 I C 2.177 178.336 176.117 0.070 0.000 1.189 237 I CA 1.310 62.612 61.300 0.004 0.000 1.462 237 I CB -0.426 37.543 38.000 -0.053 0.000 1.092 237 I HN 0.498 nan 8.210 nan 0.000 0.442 238 G N 0.132 109.008 108.800 0.126 0.000 2.498 238 G HA2 -0.225 3.736 3.960 0.002 0.000 0.219 238 G HA3 -0.225 3.736 3.960 0.002 0.000 0.219 238 G C 1.342 176.302 174.900 0.100 0.000 1.119 238 G CA 0.496 45.733 45.100 0.229 0.000 0.766 238 G HN 0.502 nan 8.290 nan 0.000 0.552 239 E N -0.134 120.043 120.200 -0.038 0.000 2.204 239 E HA 0.035 4.387 4.350 0.002 0.000 0.194 239 E C 1.955 178.452 176.600 -0.171 0.000 0.989 239 E CA 0.256 56.531 56.400 -0.208 0.000 0.824 239 E CB -0.094 29.466 29.700 -0.234 0.000 0.756 239 E HN 0.392 nan 8.360 nan 0.000 0.477 240 L N -0.051 121.083 121.223 -0.148 0.000 2.612 240 L HA 0.087 4.429 4.340 0.002 0.000 0.230 240 L C 0.453 176.923 176.870 -0.667 0.000 1.140 240 L CA 0.243 54.873 54.840 -0.351 0.000 0.896 240 L CB 0.153 41.973 42.059 -0.399 0.000 1.065 240 L HN 0.110 nan 8.230 nan 0.000 0.447 241 F N -1.083 118.813 119.950 -0.090 0.000 2.791 241 F HA 0.235 4.764 4.527 0.002 0.000 0.316 241 F C 1.078 176.874 175.800 -0.007 0.000 1.134 241 F CA -0.418 57.568 58.000 -0.024 0.000 1.222 241 F CB -0.117 38.919 39.000 0.060 0.000 1.034 241 F HN 0.078 nan 8.300 nan 0.000 0.516 242 N N 1.116 119.831 118.700 0.025 0.000 2.721 242 N HA -0.230 4.512 4.740 0.002 0.000 0.249 242 N C 0.794 176.310 175.510 0.011 0.000 1.072 242 N CA 0.541 53.582 53.050 -0.014 0.000 0.710 242 N CB -0.680 37.808 38.487 0.001 0.000 0.993 242 N HN 0.412 nan 8.380 nan 0.000 0.547 243 M N -0.413 119.204 119.600 0.029 0.000 2.509 243 M HA 0.136 4.617 4.480 0.002 0.000 0.250 243 M C 1.302 177.582 176.300 -0.033 0.000 1.132 243 M CA 1.073 56.394 55.300 0.035 0.000 1.080 243 M CB 0.579 33.241 32.600 0.104 0.000 1.408 243 M HN 0.425 nan 8.290 nan 0.000 0.484 244 G N 0.615 109.322 108.800 -0.155 0.000 2.526 244 G HA2 -0.162 3.799 3.960 0.002 0.000 0.250 244 G HA3 -0.162 3.799 3.960 0.002 0.000 0.250 244 G C -1.094 173.573 174.900 -0.387 0.000 1.289 244 G CA -1.057 43.892 45.100 -0.252 0.000 0.947 244 G HN 0.196 nan 8.290 nan 0.000 0.517 245 F N 0.897 120.873 119.950 0.044 0.000 2.450 245 F HA 0.555 5.083 4.527 0.002 0.000 0.332 245 F C 1.265 177.090 175.800 0.041 0.000 1.093 245 F CA 0.728 58.752 58.000 0.039 0.000 1.003 245 F CB 2.038 41.056 39.000 0.029 0.000 1.151 245 F HN 1.845 nan 8.300 nan 0.000 0.474 246 G N 1.581 110.522 108.800 0.236 0.000 2.198 246 G HA2 -0.191 3.770 3.960 0.002 0.000 0.257 246 G HA3 -0.191 3.770 3.960 0.002 0.000 0.257 246 G C -0.794 174.171 174.900 0.109 0.000 1.042 246 G CA -0.185 45.005 45.100 0.151 0.000 0.791 246 G HN 0.549 nan 8.290 nan 0.000 0.502 247 V N 0.703 120.673 119.914 0.093 0.000 2.370 247 V HA 0.386 4.507 4.120 0.002 0.000 0.279 247 V C 0.261 176.397 176.094 0.069 0.000 1.029 247 V CA -1.010 61.333 62.300 0.072 0.000 0.870 247 V CB 1.841 33.701 31.823 0.061 0.000 0.984 247 V HN 0.364 nan 8.190 nan 0.000 0.451 248 D N 4.152 124.587 120.400 0.059 0.000 2.338 248 D HA 0.155 4.797 4.640 0.002 0.000 0.255 248 D C 0.531 176.847 176.300 0.027 0.000 1.237 248 D CA 0.044 54.073 54.000 0.049 0.000 0.883 248 D CB 1.629 42.463 40.800 0.056 0.000 1.087 248 D HN 0.473 nan 8.370 nan 0.000 0.485 249 V N 1.270 121.201 119.914 0.029 0.000 3.070 249 V HA 0.126 4.247 4.120 0.002 0.000 0.345 249 V C 1.625 177.679 176.094 -0.067 0.000 1.403 249 V CA -0.299 62.002 62.300 0.001 0.000 1.155 249 V CB -0.065 31.857 31.823 0.165 0.000 1.140 249 V HN 0.345 nan 8.190 nan 0.000 0.505 250 T N 2.120 116.616 114.554 -0.097 0.000 2.624 250 T HA -0.175 4.176 4.350 0.002 0.000 0.268 250 T C 1.983 176.426 174.700 -0.428 0.000 1.041 250 T CA 2.598 64.546 62.100 -0.253 0.000 1.159 250 T CB -0.653 68.149 68.868 -0.110 0.000 0.863 250 T HN 0.723 nan 8.240 nan 0.000 0.434 251 G N 1.305 109.996 108.800 -0.182 0.000 2.422 251 G HA2 -0.184 3.777 3.960 0.002 0.000 0.218 251 G HA3 -0.184 3.777 3.960 0.002 0.000 0.218 251 G C 1.601 176.433 174.900 -0.114 0.000 1.146 251 G CA 0.670 45.735 45.100 -0.058 0.000 0.769 251 G HN 0.457 nan 8.290 nan 0.000 0.547 252 K N -0.127 120.129 120.400 -0.240 0.000 2.148 252 K HA 0.101 4.422 4.320 0.002 0.000 0.204 252 K C 2.366 178.806 176.600 -0.266 0.000 1.050 252 K CA 0.647 56.686 56.287 -0.414 0.000 0.942 252 K CB -0.157 31.800 32.500 -0.905 0.000 0.724 252 K HN 0.341 nan 8.250 nan 0.000 0.446 253 I N 0.013 120.519 120.570 -0.106 0.000 2.252 253 I HA -0.279 3.893 4.170 0.002 0.000 0.245 253 I C 1.896 178.045 176.117 0.054 0.000 1.102 253 I CA 1.447 62.790 61.300 0.072 0.000 1.385 253 I CB -0.429 37.546 38.000 -0.042 0.000 1.064 253 I HN 0.179 nan 8.210 nan 0.000 0.414 254 Y N 1.014 121.333 120.300 0.031 0.000 2.207 254 Y HA -0.267 4.284 4.550 0.002 0.000 0.287 254 Y C 2.902 178.807 175.900 0.007 0.000 1.156 254 Y CA 1.245 59.352 58.100 0.012 0.000 1.182 254 Y CB -0.648 37.819 38.460 0.011 0.000 0.979 254 Y HN 0.174 nan 8.280 nan 0.000 0.521 255 T N -0.157 114.483 114.554 0.143 0.000 2.737 255 T HA -0.176 4.176 4.350 0.002 0.000 0.265 255 T C 2.206 176.949 174.700 0.072 0.000 1.038 255 T CA 1.108 63.248 62.100 0.067 0.000 1.144 255 T CB -0.553 68.312 68.868 -0.006 0.000 0.866 255 T HN 0.460 nan 8.240 nan 0.000 0.434 256 A N 1.407 124.276 122.820 0.082 0.000 1.908 256 A HA -0.025 4.296 4.320 0.002 0.000 0.218 256 A C 2.298 179.978 177.584 0.160 0.000 1.181 256 A CA 1.299 53.413 52.037 0.128 0.000 0.627 256 A CB -0.936 18.198 19.000 0.223 0.000 0.818 256 A HN 0.480 nan 8.150 nan 0.000 0.445 257 L N -1.334 119.996 121.223 0.179 0.000 2.141 257 L HA -0.161 4.180 4.340 0.002 0.000 0.209 257 L C 2.835 179.880 176.870 0.290 0.000 1.094 257 L CA 1.242 56.233 54.840 0.253 0.000 0.763 257 L CB -0.421 41.711 42.059 0.122 0.000 0.908 257 L HN 0.360 nan 8.230 nan 0.000 0.437 258 R N -0.380 120.219 120.500 0.164 0.000 2.090 258 R HA -0.122 4.219 4.340 0.002 0.000 0.228 258 R C 2.200 178.545 176.300 0.075 0.000 1.110 258 R CA 0.963 57.127 56.100 0.107 0.000 0.973 258 R CB -0.165 30.170 30.300 0.059 0.000 0.869 258 R HN 0.471 nan 8.270 nan 0.000 0.440 259 Q N 0.340 120.185 119.800 0.075 0.000 2.369 259 Q HA -0.041 4.300 4.340 0.002 0.000 0.206 259 Q C 1.766 177.788 176.000 0.036 0.000 0.963 259 Q CA 0.768 56.598 55.803 0.045 0.000 0.894 259 Q CB 0.173 28.938 28.738 0.046 0.000 0.965 259 Q HN 0.377 nan 8.270 nan 0.000 0.475 260 L N -1.166 120.098 121.223 0.069 0.000 2.492 260 L HA 0.106 4.447 4.340 0.002 0.000 0.223 260 L C 1.156 177.933 176.870 -0.155 0.000 1.132 260 L CA 0.563 55.403 54.840 0.000 0.000 0.850 260 L CB 0.154 42.276 42.059 0.106 0.000 0.966 260 L HN 0.369 nan 8.230 nan 0.000 0.454 261 G N -0.668 108.064 108.800 -0.114 0.000 2.148 261 G HA2 -0.251 3.711 3.960 0.002 0.000 0.203 261 G HA3 -0.251 3.711 3.960 0.002 0.000 0.203 261 G C 0.069 174.820 174.900 -0.247 0.000 0.993 261 G CA -0.711 44.279 45.100 -0.183 0.000 0.661 261 G HN 0.121 nan 8.290 nan 0.000 0.518 262 F N 1.639 121.555 119.950 -0.057 0.000 2.495 262 F HA 0.289 4.817 4.527 0.002 0.000 0.365 262 F C 1.616 177.334 175.800 -0.137 0.000 1.090 262 F CA 0.083 58.034 58.000 -0.083 0.000 1.235 262 F CB 0.697 39.665 39.000 -0.053 0.000 1.119 262 F HN -0.008 nan 8.300 nan 0.000 0.562 263 D N 1.659 122.042 120.400 -0.028 0.000 2.123 263 D HA -0.067 4.574 4.640 0.002 0.000 0.200 263 D C 0.556 176.753 176.300 -0.173 0.000 0.976 263 D CA 1.491 55.372 54.000 -0.199 0.000 0.831 263 D CB 0.261 40.706 40.800 -0.591 0.000 0.974 263 D HN 0.279 nan 8.370 nan 0.000 0.469 264 K N 0.657 120.928 120.400 -0.215 0.000 2.397 264 K HA 0.376 4.697 4.320 0.002 0.000 0.253 264 K C -0.902 175.376 176.600 -0.536 0.000 0.932 264 K CA -0.808 55.182 56.287 -0.494 0.000 0.795 264 K CB 2.582 34.551 32.500 -0.885 0.000 1.159 264 K HN -0.138 nan 8.250 nan 0.000 0.424 265 I N 4.480 124.732 120.570 -0.529 0.000 2.347 265 I HA 0.295 4.466 4.170 0.002 0.000 0.283 265 I C -0.143 175.786 176.117 -0.313 0.000 1.058 265 I CA -0.053 61.052 61.300 -0.325 0.000 1.202 265 I CB -0.218 37.682 38.000 -0.167 0.000 1.386 265 I HN 0.484 nan 8.210 nan 0.000 0.475 266 F N 2.701 122.617 119.950 -0.057 0.000 2.590 266 F HA 0.543 5.071 4.527 0.002 0.000 0.379 266 F C 0.400 176.187 175.800 -0.020 0.000 1.154 266 F CA -0.931 57.056 58.000 -0.021 0.000 1.136 266 F CB 1.006 40.104 39.000 0.165 0.000 1.601 266 F HN 0.165 nan 8.300 nan 0.000 0.504 267 D N 0.017 120.517 120.400 0.166 0.000 2.937 267 D HA 0.210 4.852 4.640 0.002 0.000 0.215 267 D C 0.291 176.433 176.300 -0.264 0.000 1.274 267 D CA -0.282 53.717 54.000 -0.001 0.000 0.869 267 D CB 2.102 43.037 40.800 0.224 0.000 1.675 267 D HN 0.196 nan 8.370 nan 0.000 0.538 268 I N 2.645 122.973 120.570 -0.403 0.000 2.567 268 I HA -0.153 4.018 4.170 0.002 0.000 0.257 268 I C 1.691 177.660 176.117 -0.247 0.000 1.184 268 I CA 0.912 61.962 61.300 -0.417 0.000 1.451 268 I CB -0.861 36.947 38.000 -0.320 0.000 1.089 268 I HN 0.418 nan 8.210 nan 0.000 0.441 269 N N 0.285 118.827 118.700 -0.263 0.000 2.364 269 N HA -0.212 4.530 4.740 0.002 0.000 0.183 269 N C 1.861 177.314 175.510 -0.095 0.000 1.022 269 N CA 0.627 53.474 53.050 -0.337 0.000 0.883 269 N CB -0.174 37.881 38.487 -0.721 0.000 0.965 269 N HN 0.245 nan 8.380 nan 0.000 0.438 270 F N 1.450 121.379 119.950 -0.035 0.000 2.146 270 F HA 0.038 4.566 4.527 0.002 0.000 0.298 270 F C 2.254 178.094 175.800 0.068 0.000 1.096 270 F CA 1.206 59.255 58.000 0.082 0.000 1.275 270 F CB -0.452 38.646 39.000 0.164 0.000 1.008 270 F HN -0.107 nan 8.300 nan 0.000 0.480 271 G N -0.414 108.519 108.800 0.222 0.000 2.443 271 G HA2 -0.143 3.818 3.960 0.002 0.000 0.219 271 G HA3 -0.143 3.818 3.960 0.002 0.000 0.219 271 G C 1.735 176.588 174.900 -0.079 0.000 1.131 271 G CA 0.596 45.788 45.100 0.154 0.000 0.775 271 G HN 0.571 nan 8.290 nan 0.000 0.547 272 A N 0.997 123.640 122.820 -0.295 0.000 1.929 272 A HA 0.024 4.346 4.320 0.002 0.000 0.216 272 A C 2.036 179.334 177.584 -0.477 0.000 1.176 272 A CA 1.828 53.439 52.037 -0.710 0.000 0.628 272 A CB -0.213 17.950 19.000 -1.396 0.000 0.816 272 A HN 0.233 nan 8.150 nan 0.000 0.444 273 D N -0.446 119.770 120.400 -0.308 0.000 2.178 273 D HA -0.080 4.562 4.640 0.002 0.000 0.202 273 D C 1.960 178.187 176.300 -0.121 0.000 0.974 273 D CA 1.039 54.932 54.000 -0.178 0.000 0.841 273 D CB -0.288 40.401 40.800 -0.185 0.000 0.953 273 D HN 0.472 nan 8.370 nan 0.000 0.478 274 M N -0.023 119.495 119.600 -0.138 0.000 2.132 274 M HA -0.116 4.366 4.480 0.002 0.000 0.263 274 M C 2.150 178.490 176.300 0.066 0.000 1.065 274 M CA 1.184 56.483 55.300 -0.003 0.000 1.122 274 M CB -0.277 32.323 32.600 0.001 0.000 1.365 274 M HN -0.086 nan 8.290 nan 0.000 0.411 275 T N 1.003 115.599 114.554 0.071 0.000 2.746 275 T HA -0.082 4.269 4.350 0.002 0.000 0.267 275 T C 1.738 176.538 174.700 0.167 0.000 1.039 275 T CA 1.042 63.232 62.100 0.151 0.000 1.142 275 T CB -0.106 68.900 68.868 0.229 0.000 0.866 275 T HN 0.170 nan 8.240 nan 0.000 0.444 276 I N 0.704 121.377 120.570 0.172 0.000 2.394 276 I HA -0.022 4.149 4.170 0.002 0.000 0.251 276 I C 2.251 178.420 176.117 0.086 0.000 1.136 276 I CA 1.019 62.403 61.300 0.140 0.000 1.425 276 I CB -1.050 37.046 38.000 0.161 0.000 1.079 276 I HN 0.255 nan 8.210 nan 0.000 0.425 277 M N 0.819 120.464 119.600 0.076 0.000 2.080 277 M HA -0.198 4.283 4.480 0.002 0.000 0.260 277 M C 2.106 178.460 176.300 0.089 0.000 1.068 277 M CA 1.799 57.132 55.300 0.055 0.000 1.109 277 M CB -0.369 32.148 32.600 -0.137 0.000 1.342 277 M HN 0.090 nan 8.290 nan 0.000 0.405 278 E N -0.719 119.546 120.200 0.108 0.000 2.051 278 E HA -0.183 4.168 4.350 0.002 0.000 0.189 278 E C 2.035 178.687 176.600 0.086 0.000 0.979 278 E CA 1.307 57.793 56.400 0.142 0.000 0.803 278 E CB -0.534 29.294 29.700 0.213 0.000 0.761 278 E HN 0.689 nan 8.360 nan 0.000 0.451 279 E N 0.633 120.868 120.200 0.059 0.000 2.150 279 E HA -0.078 4.273 4.350 0.002 0.000 0.193 279 E C 1.866 178.406 176.600 -0.099 0.000 0.985 279 E CA 0.836 57.231 56.400 -0.007 0.000 0.814 279 E CB 0.056 29.778 29.700 0.037 0.000 0.752 279 E HN 0.160 nan 8.360 nan 0.000 0.466 280 A N -0.027 122.749 122.820 -0.072 0.000 2.014 280 A HA -0.078 4.244 4.320 0.002 0.000 0.218 280 A C 2.244 179.850 177.584 0.037 0.000 1.163 280 A CA 1.516 53.459 52.037 -0.157 0.000 0.652 280 A CB -0.469 18.345 19.000 -0.309 0.000 0.808 280 A HN 0.273 nan 8.150 nan 0.000 0.449 281 T N -0.593 114.072 114.554 0.185 0.000 2.857 281 T HA -0.093 4.258 4.350 0.002 0.000 0.266 281 T C 1.821 176.545 174.700 0.040 0.000 1.048 281 T CA 1.337 63.529 62.100 0.153 0.000 1.139 281 T CB -0.117 68.788 68.868 0.062 0.000 0.874 281 T HN 0.700 nan 8.240 nan 0.000 0.455 282 E N 0.485 120.691 120.200 0.011 0.000 2.106 282 E HA -0.107 4.244 4.350 0.002 0.000 0.192 282 E C 2.111 178.683 176.600 -0.048 0.000 0.984 282 E CA 0.628 57.019 56.400 -0.015 0.000 0.806 282 E CB -0.111 29.574 29.700 -0.025 0.000 0.750 282 E HN 0.253 nan 8.360 nan 0.000 0.458 283 L N 0.407 121.563 121.223 -0.112 0.000 2.056 283 L HA -0.130 4.211 4.340 0.002 0.000 0.207 283 L C 2.238 179.048 176.870 -0.100 0.000 1.078 283 L CA 1.301 56.046 54.840 -0.159 0.000 0.749 283 L CB -0.447 41.386 42.059 -0.376 0.000 0.901 283 L HN 0.024 nan 8.230 nan 0.000 0.433 284 V N -0.511 119.355 119.914 -0.080 0.000 2.490 284 V HA -0.308 3.813 4.120 0.002 0.000 0.250 284 V C 2.502 178.577 176.094 -0.032 0.000 1.061 284 V CA 1.901 64.170 62.300 -0.052 0.000 1.064 284 V CB -0.614 31.220 31.823 0.019 0.000 0.670 284 V HN 0.570 nan 8.190 nan 0.000 0.461 285 Q N -0.792 118.992 119.800 -0.026 0.000 2.230 285 Q HA -0.086 4.256 4.340 0.002 0.000 0.202 285 Q C 2.474 178.447 176.000 -0.045 0.000 0.963 285 Q CA 0.973 56.758 55.803 -0.030 0.000 0.866 285 Q CB -0.089 28.632 28.738 -0.027 0.000 0.931 285 Q HN 0.572 nan 8.270 nan 0.000 0.452 286 R N 0.225 120.697 120.500 -0.046 0.000 2.093 286 R HA 0.008 4.350 4.340 0.002 0.000 0.224 286 R C 2.136 178.396 176.300 -0.067 0.000 1.101 286 R CA 0.832 56.863 56.100 -0.115 0.000 0.979 286 R CB -0.123 30.139 30.300 -0.063 0.000 0.877 286 R HN 0.260 nan 8.270 nan 0.000 0.441 287 I N 1.210 121.857 120.570 0.127 0.000 2.454 287 I HA -0.194 3.978 4.170 0.002 0.000 0.254 287 I C 0.351 176.547 176.117 0.131 0.000 1.156 287 I CA 1.059 62.488 61.300 0.215 0.000 1.433 287 I CB -0.157 37.757 38.000 -0.143 0.000 1.082 287 I HN 0.111 nan 8.210 nan 0.000 0.432 288 E N 1.876 122.098 120.200 0.036 0.000 1.791 288 E HA 0.020 4.372 4.350 0.002 0.000 0.263 288 E C 0.199 176.798 176.600 -0.001 0.000 1.213 288 E CA 0.045 56.458 56.400 0.022 0.000 0.991 288 E CB 0.034 29.732 29.700 -0.003 0.000 1.068 288 E HN 0.312 nan 8.360 nan 0.000 0.417 289 N N 1.572 120.300 118.700 0.046 0.000 2.629 289 N HA -0.321 4.420 4.740 0.002 0.000 0.220 289 N C 0.812 176.333 175.510 0.020 0.000 0.198 289 N CA 2.318 55.397 53.050 0.049 0.000 4.104 289 N CB -0.838 37.654 38.487 0.008 0.000 0.889 289 N HN 0.564 nan 8.380 nan 0.000 0.227 290 N N -1.456 117.127 118.700 -0.195 0.000 2.496 290 N HA 0.340 5.081 4.740 0.002 0.000 0.262 290 N C 1.183 176.062 175.510 -1.052 0.000 0.981 290 N CA 2.023 54.781 53.050 -0.485 0.000 0.903 290 N CB 0.315 38.684 38.487 -0.196 0.000 1.737 290 N HN 0.765 nan 8.380 nan 0.000 0.715 291 G N 0.712 109.192 108.800 -0.533 0.000 3.405 291 G HA2 -0.134 3.827 3.960 0.002 0.000 0.246 291 G HA3 -0.134 3.827 3.960 0.002 0.000 0.246 291 G C -2.342 172.434 174.900 -0.207 0.000 1.852 291 G CA 0.057 44.906 45.100 -0.418 0.000 1.510 291 G HN 0.645 nan 8.290 nan 0.000 0.570 292 P HA 0.709 nan 4.420 nan 0.000 0.297 292 P C -0.883 176.273 177.300 -0.239 0.000 1.307 292 P CA -0.597 62.370 63.100 -0.222 0.000 0.773 292 P CB 0.399 32.077 31.700 -0.036 0.000 1.265 293 F N -0.466 119.531 119.950 0.079 0.000 2.508 293 F HA 0.449 4.978 4.527 0.002 0.000 0.325 293 F C -1.855 173.976 175.800 0.051 0.000 1.090 293 F CA -2.192 55.840 58.000 0.053 0.000 0.945 293 F CB 2.035 41.044 39.000 0.015 0.000 1.156 293 F HN 0.162 nan 8.300 nan 0.000 0.463 294 P HA 0.222 nan 4.420 nan 0.000 0.279 294 P C -1.086 176.292 177.300 0.129 0.000 1.252 294 P CA -0.651 62.522 63.100 0.121 0.000 0.811 294 P CB 1.612 33.172 31.700 -0.234 0.000 1.035 295 M N 1.890 121.612 119.600 0.203 0.000 2.180 295 M HA 0.382 4.863 4.480 0.002 0.000 0.358 295 M C -1.270 175.135 176.300 0.176 0.000 1.233 295 M CA -0.293 55.169 55.300 0.270 0.000 1.114 295 M CB 0.080 32.861 32.600 0.302 0.000 1.594 295 M HN 0.157 nan 8.290 nan 0.000 0.467 296 F N 1.447 121.589 119.950 0.321 0.000 2.507 296 F HA 0.468 4.996 4.527 0.002 0.000 0.327 296 F C 0.741 176.737 175.800 0.326 0.000 1.068 296 F CA -0.573 57.593 58.000 0.276 0.000 0.965 296 F CB 1.824 41.070 39.000 0.410 0.000 1.192 296 F HN 0.582 nan 8.300 nan 0.000 0.476 297 T N -1.741 113.050 114.554 0.396 0.000 2.900 297 T HA 0.276 4.627 4.350 0.002 0.000 0.307 297 T C 0.556 175.551 174.700 0.492 0.000 1.065 297 T CA -0.141 62.170 62.100 0.352 0.000 1.105 297 T CB 1.011 69.942 68.868 0.106 0.000 0.979 297 T HN 0.672 nan 8.240 nan 0.000 0.544 298 S N -1.188 114.735 115.700 0.371 0.000 2.846 298 S HA 0.113 4.584 4.470 0.002 0.000 0.249 298 S C 1.536 176.298 174.600 0.270 0.000 1.028 298 S CA -0.157 58.244 58.200 0.336 0.000 1.043 298 S CB -1.083 62.317 63.200 0.333 0.000 0.990 298 S HN 0.986 nan 8.310 nan 0.000 0.564 299 C N -0.519 118.930 119.300 0.249 0.000 2.634 299 C HA 0.486 4.947 4.460 0.002 0.000 0.268 299 C C 1.202 176.290 174.990 0.163 0.000 1.322 299 C CA -0.752 58.385 59.018 0.198 0.000 1.737 299 C CB -1.800 26.057 27.740 0.195 0.000 1.976 299 C HN 0.705 nan 8.230 nan 0.000 0.547 300 C N 4.444 123.857 119.300 0.189 0.000 2.246 300 C HA 0.491 4.952 4.460 0.002 0.000 0.329 300 C C -0.243 174.827 174.990 0.133 0.000 1.221 300 C CA -1.695 57.413 59.018 0.150 0.000 1.697 300 C CB 0.327 28.156 27.740 0.148 0.000 2.312 300 C HN 0.517 nan 8.230 nan 0.000 0.509 301 P HA -0.021 nan 4.420 nan 0.000 0.220 301 P C 1.503 178.795 177.300 -0.014 0.000 1.148 301 P CA 1.894 65.010 63.100 0.028 0.000 0.803 301 P CB 0.043 31.785 31.700 0.069 0.000 0.782 302 G N -0.154 108.659 108.800 0.021 0.000 2.421 302 G HA2 -0.253 3.708 3.960 0.002 0.000 0.216 302 G HA3 -0.253 3.708 3.960 0.002 0.000 0.216 302 G C 1.603 176.534 174.900 0.050 0.000 1.171 302 G CA 0.470 45.578 45.100 0.013 0.000 0.775 302 G HN 0.334 nan 8.290 nan 0.000 0.543 303 W N 1.067 122.307 121.300 -0.099 0.000 2.381 303 W HA -0.115 4.546 4.660 0.002 0.000 0.301 303 W C 1.945 178.385 176.519 -0.132 0.000 1.205 303 W CA 1.181 58.453 57.345 -0.121 0.000 1.285 303 W CB -0.225 29.165 29.460 -0.116 0.000 1.133 303 W HN 0.092 nan 8.180 nan 0.000 0.521 304 V N 2.154 121.782 119.914 -0.476 0.000 2.343 304 V HA -0.308 3.813 4.120 0.002 0.000 0.247 304 V C 2.629 178.389 176.094 -0.557 0.000 1.051 304 V CA 2.281 64.136 62.300 -0.742 0.000 1.036 304 V CB -0.907 30.542 31.823 -0.623 0.000 0.654 304 V HN 0.174 nan 8.190 nan 0.000 0.451 305 R N -0.526 119.780 120.500 -0.324 0.000 2.092 305 R HA -0.195 4.146 4.340 0.002 0.000 0.231 305 R C 2.413 178.629 176.300 -0.139 0.000 1.119 305 R CA 1.559 57.522 56.100 -0.228 0.000 0.970 305 R CB -0.299 29.878 30.300 -0.206 0.000 0.864 305 R HN 0.596 nan 8.270 nan 0.000 0.440 306 Q N 0.355 120.107 119.800 -0.081 0.000 2.124 306 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 306 Q C 1.956 177.984 176.000 0.047 0.000 0.977 306 Q CA 1.595 57.454 55.803 0.092 0.000 0.850 306 Q CB -0.008 28.786 28.738 0.095 0.000 0.901 306 Q HN 0.365 nan 8.270 nan 0.000 0.429 307 A N 0.841 123.460 122.820 -0.335 0.000 1.873 307 A HA -0.206 4.115 4.320 0.002 0.000 0.215 307 A C 1.780 179.238 177.584 -0.211 0.000 1.186 307 A CA 1.557 53.351 52.037 -0.405 0.000 0.616 307 A CB -0.535 17.871 19.000 -0.990 0.000 0.823 307 A HN 0.506 nan 8.150 nan 0.000 0.442 308 E N -0.105 119.942 120.200 -0.255 0.000 2.118 308 E HA -0.182 4.169 4.350 0.002 0.000 0.195 308 E C 1.447 177.967 176.600 -0.133 0.000 0.992 308 E CA 1.307 57.606 56.400 -0.167 0.000 0.804 308 E CB -0.139 29.464 29.700 -0.163 0.000 0.741 308 E HN 0.563 nan 8.360 nan 0.000 0.458 309 N N -0.907 117.707 118.700 -0.143 0.000 2.409 309 N HA -0.024 4.717 4.740 0.002 0.000 0.174 309 N C 0.856 176.110 175.510 -0.427 0.000 1.037 309 N CA 0.895 53.778 53.050 -0.278 0.000 0.898 309 N CB 0.229 38.520 38.487 -0.327 0.000 1.010 309 N HN 0.251 nan 8.380 nan 0.000 0.445 310 Y N -1.945 118.279 120.300 -0.127 0.000 2.452 310 Y HA 0.279 4.830 4.550 0.002 0.000 0.262 310 Y C -0.179 175.330 175.900 -0.652 0.000 1.089 310 Y CA -0.167 57.754 58.100 -0.299 0.000 1.262 310 Y CB 0.630 38.978 38.460 -0.187 0.000 1.236 310 Y HN -0.108 nan 8.280 nan 0.000 0.512 311 Y N 0.890 121.248 120.300 0.096 0.000 2.477 311 Y HA 0.302 4.853 4.550 0.002 0.000 0.340 311 Y C -2.034 173.832 175.900 -0.056 0.000 0.987 311 Y CA -2.258 55.855 58.100 0.022 0.000 1.127 311 Y CB 0.689 39.149 38.460 -0.000 0.000 1.139 311 Y HN -0.074 nan 8.280 nan 0.000 0.637 312 P HA -0.199 nan 4.420 nan 0.000 0.225 312 P C 1.073 178.388 177.300 0.025 0.000 1.148 312 P CA 1.370 64.468 63.100 -0.004 0.000 0.779 312 P CB 0.444 32.133 31.700 -0.019 0.000 0.780 313 E N 0.746 120.984 120.200 0.063 0.000 2.347 313 E HA -0.100 4.252 4.350 0.002 0.000 0.196 313 E C 1.705 178.351 176.600 0.076 0.000 1.008 313 E CA 0.696 57.141 56.400 0.075 0.000 0.852 313 E CB -1.024 28.735 29.700 0.099 0.000 0.783 313 E HN 0.343 nan 8.360 nan 0.000 0.505 314 L N 0.380 121.626 121.223 0.039 0.000 2.529 314 L HA 0.149 4.490 4.340 0.002 0.000 0.223 314 L C 2.402 179.252 176.870 -0.033 0.000 1.113 314 L CA -0.046 54.779 54.840 -0.024 0.000 0.861 314 L CB -0.230 41.685 42.059 -0.240 0.000 1.012 314 L HN 0.026 nan 8.230 nan 0.000 0.461 315 L N 0.047 121.254 121.223 -0.027 0.000 2.191 315 L HA -0.195 4.146 4.340 0.002 0.000 0.212 315 L C 2.190 179.118 176.870 0.097 0.000 1.103 315 L CA 0.850 55.696 54.840 0.010 0.000 0.769 315 L CB -0.478 41.599 42.059 0.029 0.000 0.908 315 L HN 0.394 nan 8.230 nan 0.000 0.438 316 N N 0.023 118.782 118.700 0.097 0.000 2.300 316 N HA -0.099 4.642 4.740 0.002 0.000 0.179 316 N C 1.423 177.022 175.510 0.149 0.000 1.016 316 N CA 0.800 53.915 53.050 0.109 0.000 0.876 316 N CB -0.068 38.471 38.487 0.087 0.000 0.979 316 N HN 0.406 nan 8.380 nan 0.000 0.432 317 N N 0.422 119.247 118.700 0.210 0.000 2.494 317 N HA 0.000 4.741 4.740 0.002 0.000 0.182 317 N C 0.170 175.924 175.510 0.407 0.000 1.076 317 N CA 0.083 53.330 53.050 0.328 0.000 0.908 317 N CB 0.598 39.391 38.487 0.511 0.000 0.967 317 N HN 0.226 nan 8.380 nan 0.000 0.449 318 L N 1.402 122.821 121.223 0.327 0.000 2.456 318 L HA 0.029 4.370 4.340 0.002 0.000 0.272 318 L C 1.129 178.165 176.870 0.278 0.000 1.189 318 L CA -0.089 54.958 54.840 0.346 0.000 0.846 318 L CB 0.579 42.790 42.059 0.254 0.000 1.111 318 L HN -0.007 nan 8.230 nan 0.000 0.475 319 S N 1.059 116.934 115.700 0.290 0.000 2.552 319 S HA -0.027 4.444 4.470 0.002 0.000 0.289 319 S C 1.352 176.022 174.600 0.117 0.000 1.304 319 S CA -0.089 58.220 58.200 0.183 0.000 1.063 319 S CB 0.819 64.139 63.200 0.200 0.000 0.848 319 S HN 0.769 nan 8.310 nan 0.000 0.499 320 S N 4.464 120.153 115.700 -0.018 0.000 2.423 320 S HA 0.093 4.564 4.470 0.002 0.000 0.231 320 S C 0.916 175.407 174.600 -0.181 0.000 1.014 320 S CA 0.368 58.487 58.200 -0.135 0.000 0.965 320 S CB -0.666 62.339 63.200 -0.325 0.000 0.785 320 S HN 1.089 nan 8.310 nan 0.000 0.495 321 A N 2.191 124.912 122.820 -0.165 0.000 2.546 321 A HA 0.274 4.596 4.320 0.002 0.000 0.243 321 A C 0.413 178.081 177.584 0.140 0.000 1.063 321 A CA -0.159 51.884 52.037 0.009 0.000 0.757 321 A CB -0.086 18.954 19.000 0.067 0.000 0.991 321 A HN 0.550 nan 8.150 nan 0.000 0.503 322 K N 1.595 122.104 120.400 0.182 0.000 2.276 322 K HA 0.225 4.546 4.320 0.002 0.000 0.259 322 K C 0.987 177.686 176.600 0.166 0.000 1.001 322 K CA 0.402 56.790 56.287 0.168 0.000 0.927 322 K CB 0.427 33.013 32.500 0.142 0.000 0.969 322 K HN 0.907 nan 8.250 nan 0.000 0.490 323 S N 1.601 117.395 115.700 0.158 0.000 2.576 323 S HA 0.030 4.502 4.470 0.002 0.000 0.272 323 S C -1.884 172.809 174.600 0.154 0.000 1.352 323 S CA -1.087 57.214 58.200 0.168 0.000 1.021 323 S CB 0.704 63.989 63.200 0.142 0.000 0.887 323 S HN 0.361 nan 8.310 nan 0.000 0.542 324 P HA -0.229 nan 4.420 nan 0.000 0.216 324 P C 1.775 179.144 177.300 0.116 0.000 1.154 324 P CA 1.779 64.938 63.100 0.097 0.000 0.865 324 P CB -0.020 31.689 31.700 0.016 0.000 0.789 325 Q N -0.768 119.087 119.800 0.092 0.000 2.020 325 Q HA -0.251 4.090 4.340 0.002 0.000 0.202 325 Q C 2.098 178.196 176.000 0.163 0.000 0.982 325 Q CA 1.544 57.405 55.803 0.098 0.000 0.838 325 Q CB -0.378 28.395 28.738 0.058 0.000 0.899 325 Q HN 0.174 nan 8.270 nan 0.000 0.423 326 Q N 0.253 120.124 119.800 0.119 0.000 2.123 326 Q HA -0.056 4.285 4.340 0.002 0.000 0.199 326 Q C 2.081 178.153 176.000 0.121 0.000 0.966 326 Q CA 0.923 56.784 55.803 0.097 0.000 0.845 326 Q CB -0.151 28.612 28.738 0.041 0.000 0.907 326 Q HN 0.510 nan 8.270 nan 0.000 0.439 327 I N 0.027 120.680 120.570 0.139 0.000 2.439 327 I HA -0.219 3.952 4.170 0.002 0.000 0.251 327 I C 2.011 178.218 176.117 0.150 0.000 1.139 327 I CA 0.553 61.921 61.300 0.114 0.000 1.438 327 I CB -0.022 38.042 38.000 0.108 0.000 1.085 327 I HN 0.061 nan 8.210 nan 0.000 0.427 328 F N 1.161 121.154 119.950 0.072 0.000 2.146 328 F HA -0.069 4.459 4.527 0.002 0.000 0.298 328 F C 2.207 178.067 175.800 0.100 0.000 1.096 328 F CA 1.710 59.777 58.000 0.112 0.000 1.275 328 F CB -0.690 38.375 39.000 0.109 0.000 1.008 328 F HN 0.005 nan 8.300 nan 0.000 0.480 329 G N -0.828 108.113 108.800 0.236 0.000 2.422 329 G HA2 -0.212 3.749 3.960 0.002 0.000 0.218 329 G HA3 -0.212 3.749 3.960 0.002 0.000 0.218 329 G C 1.594 176.517 174.900 0.038 0.000 1.146 329 G CA 1.310 46.480 45.100 0.116 0.000 0.769 329 G HN 0.395 nan 8.290 nan 0.000 0.547 330 T N 1.680 116.271 114.554 0.061 0.000 2.737 330 T HA 0.036 4.387 4.350 0.002 0.000 0.265 330 T C 2.798 177.559 174.700 0.102 0.000 1.038 330 T CA 1.389 63.535 62.100 0.077 0.000 1.144 330 T CB -0.351 68.566 68.868 0.081 0.000 0.866 330 T HN 0.350 nan 8.240 nan 0.000 0.434 331 A N 0.957 123.832 122.820 0.091 0.000 2.070 331 A HA -0.037 4.284 4.320 0.002 0.000 0.220 331 A C 2.549 180.135 177.584 0.004 0.000 1.159 331 A CA 1.543 53.673 52.037 0.154 0.000 0.656 331 A CB -0.797 18.297 19.000 0.155 0.000 0.800 331 A HN 0.398 nan 8.150 nan 0.000 0.453 332 S N -0.645 114.974 115.700 -0.134 0.000 2.399 332 S HA -0.078 4.393 4.470 0.002 0.000 0.231 332 S C 1.567 176.193 174.600 0.043 0.000 1.022 332 S CA 1.287 59.417 58.200 -0.118 0.000 0.983 332 S CB -0.057 63.054 63.200 -0.148 0.000 0.803 332 S HN 0.501 nan 8.310 nan 0.000 0.480 333 K N 0.497 120.914 120.400 0.029 0.000 2.358 333 K HA 0.217 4.538 4.320 0.002 0.000 0.200 333 K C 1.463 178.071 176.600 0.013 0.000 1.030 333 K CA 0.556 56.865 56.287 0.036 0.000 1.097 333 K CB 0.434 32.958 32.500 0.040 0.000 0.862 333 K HN 0.590 nan 8.250 nan 0.000 0.534 334 T N -3.189 111.360 114.554 -0.008 0.000 3.393 334 T HA 0.001 4.352 4.350 0.002 0.000 0.231 334 T C 1.773 176.242 174.700 -0.386 0.000 0.983 334 T CA -0.108 61.960 62.100 -0.053 0.000 1.272 334 T CB -0.764 68.181 68.868 0.129 0.000 1.214 334 T HN -0.033 nan 8.240 nan 0.000 0.368 335 Y N 1.140 121.012 120.300 -0.714 0.000 2.145 335 Y HA -0.035 4.516 4.550 0.002 0.000 0.286 335 Y C 2.403 178.010 175.900 -0.489 0.000 1.145 335 Y CA 1.286 58.772 58.100 -1.024 0.000 1.148 335 Y CB -0.771 37.269 38.460 -0.700 0.000 0.981 335 Y HN 0.381 nan 8.280 nan 0.000 0.507 336 Y N 1.127 121.108 120.300 -0.531 0.000 2.224 336 Y HA 0.005 4.556 4.550 0.002 0.000 0.289 336 Y C -0.940 174.735 175.900 -0.375 0.000 1.146 336 Y CA 1.064 58.864 58.100 -0.499 0.000 1.182 336 Y CB -1.545 36.768 38.460 -0.246 0.000 0.983 336 Y HN 0.127 nan 8.280 nan 0.000 0.524 337 P HA -0.157 nan 4.420 nan 0.000 0.218 337 P C 1.812 178.847 177.300 -0.440 0.000 1.148 337 P CA 2.316 65.134 63.100 -0.469 0.000 0.822 337 P CB 0.012 31.573 31.700 -0.231 0.000 0.784 338 S N 0.395 115.832 115.700 -0.439 0.000 2.365 338 S HA -0.140 4.332 4.470 0.002 0.000 0.221 338 S C 1.252 175.644 174.600 -0.347 0.000 1.037 338 S CA 1.057 59.058 58.200 -0.331 0.000 1.060 338 S CB -1.271 61.727 63.200 -0.337 0.000 0.974 338 S HN 0.236 nan 8.310 nan 0.000 0.427 339 I N 0.692 120.966 120.570 -0.494 0.000 2.779 339 I HA 0.350 4.522 4.170 0.002 0.000 0.285 339 I C 0.237 176.075 176.117 -0.465 0.000 1.134 339 I CA -0.226 60.833 61.300 -0.403 0.000 1.398 339 I CB 0.405 38.144 38.000 -0.435 0.000 1.404 339 I HN 0.419 nan 8.210 nan 0.000 0.587 340 S N 2.574 118.073 115.700 -0.334 0.000 3.454 340 S HA -0.120 4.352 4.470 0.002 0.000 0.508 340 S C 0.334 174.719 174.600 -0.359 0.000 0.738 340 S CA 0.013 58.004 58.200 -0.348 0.000 1.383 340 S CB -2.360 60.537 63.200 -0.506 0.000 0.945 340 S HN 1.790 nan 8.310 nan 0.000 0.768 341 G N 3.137 111.798 108.800 -0.231 0.000 2.789 341 G HA2 0.420 4.381 3.960 0.002 0.000 0.281 341 G HA3 0.420 4.381 3.960 0.002 0.000 0.281 341 G C 0.116 174.909 174.900 -0.179 0.000 0.708 341 G CA -0.247 44.738 45.100 -0.191 0.000 2.067 341 G HN 0.833 nan 8.290 nan 0.000 0.554 342 L N 0.547 121.630 121.223 -0.233 0.000 2.322 342 L HA 0.426 4.767 4.340 0.002 0.000 0.269 342 L C -0.322 176.468 176.870 -0.134 0.000 1.012 342 L CA -1.236 53.490 54.840 -0.190 0.000 0.815 342 L CB 2.011 43.906 42.059 -0.273 0.000 1.295 342 L HN 0.137 nan 8.230 nan 0.000 0.438 343 D N 1.267 121.622 120.400 -0.075 0.000 2.277 343 D HA 0.202 4.843 4.640 0.002 0.000 0.249 343 D C -1.791 174.496 176.300 -0.021 0.000 1.134 343 D CA -1.900 52.075 54.000 -0.041 0.000 0.863 343 D CB 1.841 42.631 40.800 -0.016 0.000 1.143 343 D HN 0.116 nan 8.370 nan 0.000 0.458 344 P HA -0.228 nan 4.420 nan 0.000 0.217 344 P C 1.206 178.532 177.300 0.042 0.000 1.151 344 P CA 1.376 64.482 63.100 0.010 0.000 0.849 344 P CB 0.158 31.861 31.700 0.006 0.000 0.787 345 K N -0.386 120.036 120.400 0.037 0.000 2.103 345 K HA -0.179 4.142 4.320 0.002 0.000 0.207 345 K C 1.131 177.781 176.600 0.084 0.000 1.048 345 K CA 1.584 57.902 56.287 0.053 0.000 0.930 345 K CB -0.425 32.097 32.500 0.037 0.000 0.716 345 K HN 0.118 nan 8.250 nan 0.000 0.444 346 N N 0.638 119.389 118.700 0.084 0.000 2.336 346 N HA 0.018 4.759 4.740 0.002 0.000 0.189 346 N C -0.238 175.384 175.510 0.187 0.000 1.113 346 N CA 0.112 53.233 53.050 0.119 0.000 0.858 346 N CB 0.530 39.071 38.487 0.089 0.000 0.970 346 N HN -0.057 nan 8.380 nan 0.000 0.471 347 V N 1.570 121.595 119.914 0.186 0.000 2.583 347 V HA 0.214 4.335 4.120 0.002 0.000 0.287 347 V C -0.395 175.867 176.094 0.280 0.000 1.051 347 V CA -0.449 62.007 62.300 0.261 0.000 1.010 347 V CB 0.837 32.797 31.823 0.228 0.000 0.988 347 V HN 0.022 nan 8.190 nan 0.000 0.478 348 F N 3.155 123.200 119.950 0.158 0.000 2.507 348 F HA 0.535 5.064 4.527 0.002 0.000 0.328 348 F C 0.201 176.097 175.800 0.160 0.000 1.136 348 F CA -0.167 57.914 58.000 0.134 0.000 0.930 348 F CB 1.720 40.789 39.000 0.114 0.000 1.166 348 F HN 0.468 nan 8.300 nan 0.000 0.436 349 T N 5.899 120.425 114.554 -0.046 0.000 2.758 349 T HA 0.531 4.882 4.350 0.002 0.000 0.285 349 T C -0.674 174.072 174.700 0.077 0.000 0.981 349 T CA -0.544 61.616 62.100 0.099 0.000 0.965 349 T CB 1.276 70.206 68.868 0.103 0.000 0.927 349 T HN 0.286 nan 8.240 nan 0.000 0.448 350 V N 4.167 124.210 119.914 0.214 0.000 2.483 350 V HA 0.706 4.827 4.120 0.002 0.000 0.295 350 V C 0.560 176.699 176.094 0.075 0.000 1.035 350 V CA -0.839 61.578 62.300 0.195 0.000 0.896 350 V CB 1.704 33.712 31.823 0.308 0.000 0.986 350 V HN 1.076 nan 8.190 nan 0.000 0.447 351 T N 1.299 115.884 114.554 0.050 0.000 2.887 351 T HA 0.771 5.122 4.350 0.002 0.000 0.288 351 T C -0.834 173.847 174.700 -0.031 0.000 1.021 351 T CA -0.747 61.338 62.100 -0.024 0.000 1.000 351 T CB 1.819 70.671 68.868 -0.026 0.000 1.034 351 T HN 0.297 nan 8.240 nan 0.000 0.467 352 V N 4.124 123.997 119.914 -0.069 0.000 2.357 352 V HA 0.538 4.660 4.120 0.002 0.000 0.284 352 V C -0.236 175.823 176.094 -0.058 0.000 1.018 352 V CA -0.691 61.577 62.300 -0.053 0.000 0.841 352 V CB 1.046 32.831 31.823 -0.064 0.000 0.991 352 V HN 0.873 nan 8.190 nan 0.000 0.437 353 M N 6.651 126.224 119.600 -0.045 0.000 2.535 353 M HA 0.460 4.941 4.480 0.002 0.000 0.314 353 M C -2.123 174.151 176.300 -0.043 0.000 1.153 353 M CA -2.260 53.013 55.300 -0.045 0.000 0.924 353 M CB 2.699 35.276 32.600 -0.038 0.000 1.710 353 M HN 0.268 nan 8.290 nan 0.000 0.451 354 P HA 0.058 nan 4.420 nan 0.000 0.258 354 P C 0.024 177.297 177.300 -0.045 0.000 1.319 354 P CA 0.307 63.382 63.100 -0.042 0.000 0.785 354 P CB 0.045 31.724 31.700 -0.035 0.000 1.252 355 C N 0.040 119.315 119.300 -0.042 0.000 2.698 355 C HA 0.491 4.953 4.460 0.002 0.000 0.309 355 C C 1.936 176.897 174.990 -0.047 0.000 1.186 355 C CA 0.054 59.049 59.018 -0.039 0.000 1.474 355 C CB 1.323 29.051 27.740 -0.020 0.000 2.020 355 C HN 0.281 nan 8.230 nan 0.000 0.474 356 T N 0.053 114.578 114.554 -0.049 0.000 3.044 356 T HA -0.011 4.341 4.350 0.002 0.000 0.255 356 T C 1.684 176.370 174.700 -0.023 0.000 1.073 356 T CA 1.393 63.461 62.100 -0.053 0.000 1.125 356 T CB -0.166 68.662 68.868 -0.065 0.000 0.908 356 T HN 0.587 nan 8.240 nan 0.000 0.480 357 S N 0.846 116.540 115.700 -0.009 0.000 2.423 357 S HA -0.032 4.439 4.470 0.002 0.000 0.231 357 S C 2.033 176.680 174.600 0.079 0.000 1.014 357 S CA 0.585 58.801 58.200 0.028 0.000 0.965 357 S CB -0.349 62.852 63.200 0.003 0.000 0.785 357 S HN 0.305 nan 8.310 nan 0.000 0.495 358 K N 1.400 121.822 120.400 0.037 0.000 2.152 358 K HA -0.047 4.274 4.320 0.002 0.000 0.206 358 K C 1.884 178.503 176.600 0.031 0.000 1.048 358 K CA 1.061 57.370 56.287 0.036 0.000 0.933 358 K CB -0.249 32.254 32.500 0.005 0.000 0.721 358 K HN 0.429 nan 8.250 nan 0.000 0.447 359 K N -0.352 120.044 120.400 -0.006 0.000 2.097 359 K HA -0.107 4.214 4.320 0.002 0.000 0.205 359 K C 2.026 178.684 176.600 0.096 0.000 1.050 359 K CA 1.007 57.269 56.287 -0.043 0.000 0.938 359 K CB -0.217 32.160 32.500 -0.205 0.000 0.718 359 K HN 0.032 nan 8.250 nan 0.000 0.442 360 F N 2.304 122.254 119.950 0.000 0.000 2.146 360 F HA -0.166 4.363 4.527 0.002 0.000 0.298 360 F C 2.366 178.174 175.800 0.014 0.000 1.096 360 F CA 1.484 59.497 58.000 0.022 0.000 1.275 360 F CB -0.024 38.983 39.000 0.012 0.000 1.008 360 F HN 0.037 nan 8.300 nan 0.000 0.480 361 E N 0.235 120.529 120.200 0.156 0.000 2.058 361 E HA -0.246 4.106 4.350 0.002 0.000 0.194 361 E C 2.272 178.835 176.600 -0.063 0.000 0.997 361 E CA 1.203 57.630 56.400 0.045 0.000 0.801 361 E CB -0.380 29.369 29.700 0.081 0.000 0.746 361 E HN 0.444 nan 8.360 nan 0.000 0.450 362 A N 0.910 123.718 122.820 -0.019 0.000 1.972 362 A HA -0.179 4.142 4.320 0.002 0.000 0.219 362 A C 1.566 179.119 177.584 -0.052 0.000 1.169 362 A CA 1.826 53.852 52.037 -0.018 0.000 0.635 362 A CB -0.281 18.742 19.000 0.038 0.000 0.810 362 A HN 0.258 nan 8.150 nan 0.000 0.446 363 D N -0.579 119.772 120.400 -0.082 0.000 2.340 363 D HA 0.072 4.714 4.640 0.002 0.000 0.220 363 D C 0.385 176.545 176.300 -0.233 0.000 1.039 363 D CA 0.057 53.986 54.000 -0.119 0.000 0.866 363 D CB -0.091 40.664 40.800 -0.074 0.000 0.913 363 D HN 0.357 nan 8.370 nan 0.000 0.523 364 R N 1.149 121.471 120.500 -0.297 0.000 2.484 364 R HA 0.043 4.385 4.340 0.002 0.000 0.293 364 R C -1.398 174.823 176.300 -0.131 0.000 1.023 364 R CA -1.013 54.912 56.100 -0.292 0.000 1.037 364 R CB 0.476 30.622 30.300 -0.257 0.000 0.951 364 R HN -0.055 nan 8.270 nan 0.000 0.418 365 P HA -0.248 nan 4.420 nan 0.000 0.217 365 P C 0.468 177.787 177.300 0.031 0.000 1.158 365 P CA 1.576 64.669 63.100 -0.012 0.000 0.887 365 P CB 0.200 31.907 31.700 0.011 0.000 0.792 366 Q N -1.939 117.917 119.800 0.095 0.000 2.403 366 Q HA 0.113 4.454 4.340 0.002 0.000 0.203 366 Q C 0.329 176.454 176.000 0.208 0.000 0.932 366 Q CA 0.147 56.057 55.803 0.177 0.000 0.945 366 Q CB -0.150 28.760 28.738 0.287 0.000 1.045 366 Q HN 0.246 nan 8.270 nan 0.000 0.511 367 M N 2.391 122.021 119.600 0.051 0.000 3.706 367 M HA 0.114 4.595 4.480 0.002 0.000 0.204 367 M C -0.451 175.860 176.300 0.018 0.000 1.455 367 M CA 0.690 55.982 55.300 -0.013 0.000 1.659 367 M CB -1.339 31.184 32.600 -0.127 0.000 1.076 367 M HN 0.200 nan 8.290 nan 0.000 0.577 368 E N -0.085 120.149 120.200 0.058 0.000 2.409 368 E HA 0.670 5.022 4.350 0.002 0.000 0.280 368 E C -1.372 175.261 176.600 0.054 0.000 1.079 368 E CA -1.159 55.266 56.400 0.042 0.000 0.840 368 E CB 1.685 31.400 29.700 0.024 0.000 1.309 368 E HN -0.017 nan 8.360 nan 0.000 0.447 369 K N 1.029 121.456 120.400 0.045 0.000 2.565 369 K HA 0.294 4.615 4.320 0.002 0.000 0.249 369 K C -1.287 175.334 176.600 0.035 0.000 0.958 369 K CA -0.304 56.009 56.287 0.044 0.000 0.806 369 K CB 0.997 33.531 32.500 0.055 0.000 1.194 369 K HN 0.631 nan 8.250 nan 0.000 0.434 370 D N 3.862 124.279 120.400 0.029 0.000 2.708 370 D HA -0.200 4.441 4.640 0.002 0.000 0.236 370 D C 0.646 176.960 176.300 0.022 0.000 1.146 370 D CA 2.010 56.025 54.000 0.024 0.000 0.662 370 D CB -1.125 39.690 40.800 0.024 0.000 1.059 370 D HN 1.079 nan 8.370 nan 0.000 0.428 371 G N -1.814 106.999 108.800 0.022 0.000 2.225 371 G HA2 -0.321 3.640 3.960 0.002 0.000 0.254 371 G HA3 -0.321 3.640 3.960 0.002 0.000 0.254 371 G C 0.061 174.972 174.900 0.019 0.000 0.988 371 G CA 0.320 45.432 45.100 0.020 0.000 0.625 371 G HN 0.367 nan 8.290 nan 0.000 0.527 372 L N 1.923 123.159 121.223 0.021 0.000 2.264 372 L HA 0.587 4.928 4.340 0.002 0.000 0.289 372 L C 0.814 177.689 176.870 0.008 0.000 1.044 372 L CA -1.283 53.567 54.840 0.016 0.000 0.807 372 L CB 1.140 43.214 42.059 0.025 0.000 1.192 372 L HN 0.100 nan 8.230 nan 0.000 0.425 373 R N 2.095 122.585 120.500 -0.015 0.000 2.590 373 R HA 0.036 4.377 4.340 0.002 0.000 0.274 373 R C 0.609 176.896 176.300 -0.023 0.000 1.061 373 R CA -0.326 55.756 56.100 -0.030 0.000 1.081 373 R CB 0.409 30.665 30.300 -0.073 0.000 0.984 373 R HN 0.492 nan 8.270 nan 0.000 0.448 374 D N 1.296 121.693 120.400 -0.005 0.000 2.078 374 D HA -0.067 4.574 4.640 0.002 0.000 0.193 374 D C 0.611 176.919 176.300 0.013 0.000 0.990 374 D CA 1.495 55.505 54.000 0.018 0.000 0.827 374 D CB 0.212 41.029 40.800 0.029 0.000 0.975 374 D HN 0.260 nan 8.370 nan 0.000 0.451 375 I N 1.408 121.975 120.570 -0.005 0.000 2.406 375 I HA 0.104 4.275 4.170 0.002 0.000 0.290 375 I C 0.587 176.645 176.117 -0.098 0.000 0.999 375 I CA -0.340 60.953 61.300 -0.012 0.000 1.124 375 I CB 1.986 40.011 38.000 0.040 0.000 1.289 375 I HN -0.138 nan 8.210 nan 0.000 0.441 376 D N 4.380 124.631 120.400 -0.249 0.000 2.305 376 D HA 0.231 4.872 4.640 0.002 0.000 0.206 376 D C 0.538 176.697 176.300 -0.236 0.000 0.974 376 D CA 0.685 54.407 54.000 -0.462 0.000 0.871 376 D CB 1.396 41.395 40.800 -1.335 0.000 0.947 376 D HN 0.612 nan 8.370 nan 0.000 0.516 377 A N 0.183 122.989 122.820 -0.024 0.000 2.604 377 A HA 0.521 4.842 4.320 0.002 0.000 0.295 377 A C -1.505 176.228 177.584 0.248 0.000 1.067 377 A CA -0.519 51.672 52.037 0.257 0.000 0.683 377 A CB 1.862 21.084 19.000 0.370 0.000 1.281 377 A HN -0.106 nan 8.150 nan 0.000 0.407 378 V N 3.007 123.096 119.914 0.293 0.000 2.488 378 V HA 0.445 4.566 4.120 0.002 0.000 0.293 378 V C -0.362 175.729 176.094 -0.005 0.000 1.027 378 V CA -0.185 62.149 62.300 0.057 0.000 0.862 378 V CB 1.117 32.906 31.823 -0.057 0.000 1.008 378 V HN 0.871 nan 8.190 nan 0.000 0.428 379 I N 2.062 122.661 120.570 0.049 0.000 2.498 379 I HA 0.798 4.969 4.170 0.002 0.000 0.301 379 I C 0.786 176.899 176.117 -0.007 0.000 0.984 379 I CA -0.318 61.006 61.300 0.039 0.000 1.204 379 I CB 1.940 39.998 38.000 0.097 0.000 1.362 379 I HN 0.633 nan 8.210 nan 0.000 0.471 380 T N 0.638 115.180 114.554 -0.020 0.000 2.732 380 T HA 0.176 4.527 4.350 0.002 0.000 0.287 380 T C 1.104 175.791 174.700 -0.021 0.000 0.993 380 T CA 0.001 62.082 62.100 -0.031 0.000 0.966 380 T CB 0.952 69.796 68.868 -0.040 0.000 1.047 380 T HN 0.713 nan 8.240 nan 0.000 0.527 381 T N 0.443 114.978 114.554 -0.033 0.000 2.746 381 T HA -0.077 4.274 4.350 0.002 0.000 0.267 381 T C 2.197 176.881 174.700 -0.027 0.000 1.039 381 T CA 1.311 63.392 62.100 -0.032 0.000 1.142 381 T CB -0.296 68.548 68.868 -0.039 0.000 0.866 381 T HN 0.531 nan 8.240 nan 0.000 0.444 382 R N 0.845 121.328 120.500 -0.029 0.000 2.096 382 R HA -0.048 4.293 4.340 0.002 0.000 0.235 382 R C 2.500 178.796 176.300 -0.007 0.000 1.127 382 R CA 1.250 57.337 56.100 -0.023 0.000 0.968 382 R CB -0.160 30.135 30.300 -0.008 0.000 0.861 382 R HN 0.544 nan 8.270 nan 0.000 0.440 383 E N 0.480 120.685 120.200 0.008 0.000 2.107 383 E HA -0.160 4.191 4.350 0.002 0.000 0.191 383 E C 1.879 178.507 176.600 0.047 0.000 0.982 383 E CA 0.680 57.098 56.400 0.031 0.000 0.809 383 E CB -0.023 29.704 29.700 0.044 0.000 0.756 383 E HN 0.096 nan 8.360 nan 0.000 0.459 384 L N 0.936 122.185 121.223 0.042 0.000 2.093 384 L HA -0.054 4.287 4.340 0.002 0.000 0.208 384 L C 2.153 179.060 176.870 0.062 0.000 1.085 384 L CA 1.711 56.587 54.840 0.060 0.000 0.755 384 L CB -0.460 41.618 42.059 0.032 0.000 0.904 384 L HN 0.005 nan 8.230 nan 0.000 0.435 385 A N -0.562 122.280 122.820 0.037 0.000 1.933 385 A HA -0.258 4.063 4.320 0.002 0.000 0.218 385 A C 2.476 180.088 177.584 0.045 0.000 1.175 385 A CA 1.984 54.053 52.037 0.054 0.000 0.628 385 A CB -0.583 18.367 19.000 -0.083 0.000 0.814 385 A HN 0.501 nan 8.150 nan 0.000 0.444 386 K N -1.070 119.340 120.400 0.016 0.000 2.103 386 K HA 0.007 4.329 4.320 0.002 0.000 0.204 386 K C 2.087 178.720 176.600 0.055 0.000 1.052 386 K CA 1.082 57.380 56.287 0.019 0.000 0.945 386 K CB -0.217 32.290 32.500 0.012 0.000 0.722 386 K HN 0.488 nan 8.250 nan 0.000 0.443 387 M N 0.674 120.318 119.600 0.073 0.000 2.108 387 M HA -0.208 4.274 4.480 0.002 0.000 0.261 387 M C 2.081 178.440 176.300 0.097 0.000 1.066 387 M CA 1.618 56.969 55.300 0.085 0.000 1.107 387 M CB -0.245 32.422 32.600 0.112 0.000 1.356 387 M HN 0.188 nan 8.290 nan 0.000 0.406 388 I N -0.160 120.487 120.570 0.129 0.000 2.179 388 I HA -0.329 3.842 4.170 0.002 0.000 0.242 388 I C 2.287 178.507 176.117 0.172 0.000 1.088 388 I CA 1.494 62.886 61.300 0.154 0.000 1.357 388 I CB -0.379 37.721 38.000 0.165 0.000 1.051 388 I HN 0.278 nan 8.210 nan 0.000 0.409 389 K N 0.471 120.985 120.400 0.190 0.000 2.097 389 K HA -0.171 4.150 4.320 0.002 0.000 0.205 389 K C 1.682 178.333 176.600 0.085 0.000 1.050 389 K CA 1.456 57.832 56.287 0.149 0.000 0.938 389 K CB -0.131 32.412 32.500 0.072 0.000 0.718 389 K HN 0.273 nan 8.250 nan 0.000 0.442 390 D N 0.713 121.150 120.400 0.062 0.000 2.144 390 D HA -0.121 4.520 4.640 0.002 0.000 0.199 390 D C 1.596 177.919 176.300 0.039 0.000 0.984 390 D CA 1.136 55.160 54.000 0.040 0.000 0.834 390 D CB -0.122 40.696 40.800 0.030 0.000 0.955 390 D HN 0.196 nan 8.370 nan 0.000 0.465 391 A N 0.289 123.138 122.820 0.049 0.000 2.235 391 A HA -0.035 4.286 4.320 0.002 0.000 0.208 391 A C 0.784 178.397 177.584 0.048 0.000 1.172 391 A CA 0.381 52.443 52.037 0.041 0.000 0.786 391 A CB -0.320 18.705 19.000 0.043 0.000 0.804 391 A HN 0.148 nan 8.150 nan 0.000 0.479 392 K N -1.478 118.961 120.400 0.065 0.000 3.069 392 K HA -0.201 4.120 4.320 0.002 0.000 0.267 392 K C -0.060 176.584 176.600 0.073 0.000 1.082 392 K CA 1.034 57.363 56.287 0.070 0.000 0.782 392 K CB -2.183 30.345 32.500 0.047 0.000 1.230 392 K HN 0.873 nan 8.250 nan 0.000 0.488 393 I N -1.617 119.005 120.570 0.086 0.000 2.416 393 I HA 0.304 4.475 4.170 0.002 0.000 0.288 393 I C -1.948 174.223 176.117 0.089 0.000 1.051 393 I CA -1.799 59.545 61.300 0.073 0.000 1.375 393 I CB 0.551 38.594 38.000 0.073 0.000 1.407 393 I HN -0.092 nan 8.210 nan 0.000 0.516 394 P HA 0.047 nan 4.420 nan 0.000 0.252 394 P C 0.484 177.794 177.300 0.016 0.000 1.727 394 P CA -0.100 63.036 63.100 0.060 0.000 1.134 394 P CB 0.145 31.866 31.700 0.035 0.000 1.876 395 F N 3.799 123.626 119.950 -0.205 0.000 2.063 395 F HA -0.294 4.235 4.527 0.002 0.000 0.298 395 F C 2.278 177.925 175.800 -0.255 0.000 1.109 395 F CA 2.492 60.253 58.000 -0.398 0.000 1.212 395 F CB -0.610 37.723 39.000 -1.112 0.000 0.973 395 F HN 0.301 nan 8.300 nan 0.000 0.480 396 A N -0.739 122.041 122.820 -0.067 0.000 2.119 396 A HA -0.095 4.226 4.320 0.002 0.000 0.217 396 A C 1.913 179.430 177.584 -0.112 0.000 1.153 396 A CA 1.142 53.131 52.037 -0.081 0.000 0.692 396 A CB -0.398 18.644 19.000 0.070 0.000 0.799 396 A HN 0.315 nan 8.150 nan 0.000 0.458 397 K N -0.327 120.017 120.400 -0.094 0.000 2.374 397 K HA 0.296 4.617 4.320 0.002 0.000 0.196 397 K C 0.185 176.718 176.600 -0.111 0.000 1.023 397 K CA -0.112 56.130 56.287 -0.077 0.000 1.103 397 K CB -0.140 32.339 32.500 -0.034 0.000 0.848 397 K HN 0.430 nan 8.250 nan 0.000 0.528 398 L N 2.410 123.523 121.223 -0.184 0.000 2.485 398 L HA -0.008 4.334 4.340 0.002 0.000 0.275 398 L C 0.907 177.678 176.870 -0.165 0.000 1.207 398 L CA 0.195 54.923 54.840 -0.186 0.000 0.855 398 L CB 0.321 42.212 42.059 -0.280 0.000 1.114 398 L HN 0.012 nan 8.230 nan 0.000 0.485 399 E N 1.588 121.722 120.200 -0.109 0.000 2.373 399 E HA 0.126 4.478 4.350 0.002 0.000 0.263 399 E C -0.946 175.606 176.600 -0.081 0.000 1.073 399 E CA -0.439 55.912 56.400 -0.080 0.000 0.894 399 E CB 0.835 30.506 29.700 -0.048 0.000 1.008 399 E HN 0.355 nan 8.360 nan 0.000 0.420 400 D N 0.418 120.783 120.400 -0.057 0.000 2.255 400 D HA 0.272 4.913 4.640 0.002 0.000 0.249 400 D C -0.126 176.184 176.300 0.017 0.000 1.078 400 D CA -0.071 53.912 54.000 -0.029 0.000 0.896 400 D CB 0.997 41.786 40.800 -0.019 0.000 1.194 400 D HN 0.317 nan 8.370 nan 0.000 0.429 401 S N 0.399 116.142 115.700 0.072 0.000 2.661 401 S HA 0.715 5.186 4.470 0.002 0.000 0.285 401 S C -0.484 174.231 174.600 0.192 0.000 1.138 401 S CA -0.986 57.270 58.200 0.093 0.000 0.855 401 S CB 2.038 65.281 63.200 0.073 0.000 1.136 401 S HN 0.205 nan 8.310 nan 0.000 0.484 402 E N 0.353 120.593 120.200 0.067 0.000 2.239 402 E HA 0.741 5.092 4.350 0.002 0.000 0.261 402 E C -0.129 176.243 176.600 -0.381 0.000 1.016 402 E CA -0.799 55.579 56.400 -0.038 0.000 0.882 402 E CB 1.207 30.885 29.700 -0.038 0.000 1.190 402 E HN 0.910 nan 8.360 nan 0.000 0.415 403 A N 1.086 123.456 122.820 -0.750 0.000 2.351 403 A HA 0.186 4.507 4.320 0.002 0.000 0.257 403 A C -0.499 176.944 177.584 -0.235 0.000 1.087 403 A CA -0.547 51.059 52.037 -0.719 0.000 0.798 403 A CB 0.176 18.762 19.000 -0.690 0.000 1.033 403 A HN 0.540 nan 8.150 nan 0.000 0.488 404 D N 2.426 122.744 120.400 -0.136 0.000 2.417 404 D HA 0.177 4.818 4.640 0.002 0.000 0.250 404 D C -1.627 174.798 176.300 0.209 0.000 1.166 404 D CA -0.831 53.181 54.000 0.021 0.000 0.881 404 D CB 0.931 41.683 40.800 -0.079 0.000 1.164 404 D HN 0.210 nan 8.370 nan 0.000 0.467 405 P HA -0.105 nan 4.420 nan 0.000 0.216 405 P C 1.240 178.547 177.300 0.010 0.000 1.153 405 P CA 1.075 64.221 63.100 0.077 0.000 0.844 405 P CB 0.203 31.942 31.700 0.064 0.000 0.787 406 A N -0.777 122.056 122.820 0.022 0.000 1.958 406 A HA -0.173 4.148 4.320 0.002 0.000 0.221 406 A C 1.867 179.085 177.584 -0.610 0.000 1.178 406 A CA 2.097 54.070 52.037 -0.107 0.000 0.642 406 A CB -1.179 17.831 19.000 0.016 0.000 0.816 406 A HN 0.198 nan 8.150 nan 0.000 0.453 407 M N -2.263 116.611 119.600 -1.211 0.000 2.848 407 M HA 0.209 4.691 4.480 0.002 0.000 0.420 407 M C 1.025 176.715 176.300 -1.017 0.000 1.304 407 M CA 0.463 54.582 55.300 -1.969 0.000 0.844 407 M CB 1.374 32.812 32.600 -1.937 0.000 1.451 407 M HN 0.349 nan 8.290 nan 0.000 0.511 408 G N -0.299 108.288 108.800 -0.355 0.000 2.815 408 G HA2 0.082 4.044 3.960 0.002 0.000 0.215 408 G HA3 0.082 4.044 3.960 0.002 0.000 0.215 408 G C 0.167 175.204 174.900 0.227 0.000 1.054 408 G CA -0.098 45.075 45.100 0.122 0.000 0.832 408 G HN 0.370 nan 8.290 nan 0.000 0.557 409 E N 0.484 120.818 120.200 0.224 0.000 2.366 409 E HA 0.424 4.776 4.350 0.002 0.000 0.266 409 E C -1.009 175.852 176.600 0.434 0.000 1.051 409 E CA -0.592 55.956 56.400 0.247 0.000 0.884 409 E CB 0.621 30.439 29.700 0.197 0.000 1.006 409 E HN 0.343 nan 8.360 nan 0.000 0.417 410 Y N -0.082 120.320 120.300 0.171 0.000 2.571 410 Y HA 0.452 5.004 4.550 0.003 0.000 0.341 410 Y C -0.571 175.363 175.900 0.056 0.000 1.076 410 Y CA -1.134 57.028 58.100 0.104 0.000 1.029 410 Y CB 0.680 39.185 38.460 0.075 0.000 1.308 410 Y HN 0.404 nan 8.280 nan 0.000 0.461 411 S N 0.291 116.122 115.700 0.217 0.000 2.713 411 S HA 0.553 5.025 4.470 0.002 0.000 0.277 411 S C 1.123 175.843 174.600 0.199 0.000 1.168 411 S CA -0.240 58.035 58.200 0.125 0.000 0.994 411 S CB 1.047 64.280 63.200 0.055 0.000 1.054 411 S HN 1.344 nan 8.310 nan 0.000 0.555 412 G N 0.123 108.998 108.800 0.125 0.000 2.422 412 G HA2 0.069 4.031 3.960 0.002 0.000 0.218 412 G HA3 0.069 4.031 3.960 0.002 0.000 0.218 412 G C 1.515 176.483 174.900 0.113 0.000 1.140 412 G CA 0.699 45.874 45.100 0.125 0.000 0.775 412 G HN 1.069 nan 8.290 nan 0.000 0.545 413 A N 0.994 123.878 122.820 0.107 0.000 1.883 413 A HA 0.117 4.439 4.320 0.002 0.000 0.217 413 A C 2.699 180.387 177.584 0.172 0.000 1.186 413 A CA 2.137 54.255 52.037 0.135 0.000 0.624 413 A CB -1.077 17.996 19.000 0.121 0.000 0.822 413 A HN 0.525 nan 8.150 nan 0.000 0.444 414 G N -0.929 107.900 108.800 0.049 0.000 2.443 414 G HA2 0.090 4.051 3.960 0.002 0.000 0.219 414 G HA3 0.090 4.051 3.960 0.002 0.000 0.219 414 G C 1.617 176.419 174.900 -0.162 0.000 1.131 414 G CA 1.241 46.221 45.100 -0.201 0.000 0.775 414 G HN 0.786 nan 8.290 nan 0.000 0.547 415 A N 1.400 124.203 122.820 -0.027 0.000 1.930 415 A HA 0.040 4.361 4.320 0.002 0.000 0.217 415 A C 2.290 179.826 177.584 -0.080 0.000 1.175 415 A CA 1.301 53.295 52.037 -0.072 0.000 0.627 415 A CB -0.377 18.679 19.000 0.093 0.000 0.815 415 A HN 0.733 nan 8.150 nan 0.000 0.443 416 I N -5.260 115.276 120.570 -0.056 0.000 3.564 416 I HA 0.136 4.307 4.170 0.002 0.000 0.294 416 I C 1.622 177.699 176.117 -0.067 0.000 1.289 416 I CA 0.215 61.374 61.300 -0.235 0.000 1.325 416 I CB -0.348 37.446 38.000 -0.343 0.000 1.039 416 I HN 0.019 nan 8.210 nan 0.000 0.474 417 F N 3.195 123.048 119.950 -0.162 0.000 2.154 417 F HA -0.093 4.435 4.527 0.002 0.000 0.301 417 F C 2.548 178.282 175.800 -0.111 0.000 1.087 417 F CA 1.789 59.722 58.000 -0.112 0.000 1.274 417 F CB -0.815 38.131 39.000 -0.091 0.000 1.009 417 F HN 0.234 nan 8.300 nan 0.000 0.485 418 G N -1.091 107.741 108.800 0.052 0.000 2.679 418 G HA2 0.208 4.170 3.960 0.002 0.000 0.212 418 G HA3 0.208 4.170 3.960 0.002 0.000 0.212 418 G C 0.539 175.413 174.900 -0.044 0.000 1.137 418 G CA 0.534 45.629 45.100 -0.008 0.000 0.787 418 G HN 0.480 nan 8.290 nan 0.000 0.534 419 A N -0.638 122.137 122.820 -0.076 0.000 2.311 419 A HA 0.674 4.995 4.320 0.002 0.000 0.334 419 A C 0.335 177.893 177.584 -0.043 0.000 1.139 419 A CA -0.268 51.750 52.037 -0.032 0.000 0.830 419 A CB 0.808 19.820 19.000 0.020 0.000 1.234 419 A HN 0.101 nan 8.150 nan 0.000 0.483 420 T N 0.104 114.640 114.554 -0.030 0.000 2.853 420 T HA 0.426 4.777 4.350 0.002 0.000 0.298 420 T C 1.362 176.031 174.700 -0.052 0.000 0.978 420 T CA 1.685 63.736 62.100 -0.082 0.000 1.152 420 T CB -0.256 68.553 68.868 -0.097 0.000 0.914 420 T HN 2.337 nan 8.240 nan 0.000 0.539 421 G N 3.170 111.897 108.800 -0.121 0.000 2.176 421 G HA2 -0.227 3.735 3.960 0.002 0.000 0.253 421 G HA3 -0.227 3.735 3.960 0.002 0.000 0.253 421 G C 1.089 175.951 174.900 -0.063 0.000 0.979 421 G CA 0.350 45.391 45.100 -0.100 0.000 0.641 421 G HN 1.189 nan 8.290 nan 0.000 0.530 422 G N 0.061 108.801 108.800 -0.099 0.000 2.394 422 G HA2 0.109 4.070 3.960 0.002 0.000 0.214 422 G HA3 0.109 4.070 3.960 0.002 0.000 0.214 422 G C 1.749 176.506 174.900 -0.239 0.000 1.176 422 G CA 1.908 46.939 45.100 -0.115 0.000 0.786 422 G HN 0.908 nan 8.290 nan 0.000 0.533 423 V N 0.799 120.417 119.914 -0.493 0.000 2.427 423 V HA -0.155 3.966 4.120 0.002 0.000 0.248 423 V C 2.642 178.582 176.094 -0.257 0.000 1.051 423 V CA 2.011 63.889 62.300 -0.703 0.000 1.048 423 V CB -0.328 31.034 31.823 -0.769 0.000 0.666 423 V HN 0.388 nan 8.190 nan 0.000 0.456 424 M N 0.624 120.095 119.600 -0.216 0.000 2.099 424 M HA -0.154 4.327 4.480 0.002 0.000 0.262 424 M C 2.082 178.330 176.300 -0.087 0.000 1.067 424 M CA 2.071 57.289 55.300 -0.137 0.000 1.124 424 M CB -0.660 31.793 32.600 -0.246 0.000 1.353 424 M HN 0.403 nan 8.290 nan 0.000 0.410 425 E N -0.634 119.526 120.200 -0.067 0.000 2.077 425 E HA -0.163 4.188 4.350 0.002 0.000 0.193 425 E C 1.861 178.464 176.600 0.005 0.000 0.989 425 E CA 1.342 57.733 56.400 -0.014 0.000 0.800 425 E CB -0.234 29.554 29.700 0.147 0.000 0.746 425 E HN 0.587 nan 8.360 nan 0.000 0.452 426 A N 1.112 123.960 122.820 0.047 0.000 1.902 426 A HA -0.132 4.189 4.320 0.002 0.000 0.217 426 A C 2.390 179.999 177.584 0.042 0.000 1.181 426 A CA 1.901 54.001 52.037 0.104 0.000 0.623 426 A CB -0.818 18.340 19.000 0.263 0.000 0.818 426 A HN 0.426 nan 8.150 nan 0.000 0.443 427 A N -0.360 122.468 122.820 0.014 0.000 1.898 427 A HA 0.023 4.344 4.320 0.002 0.000 0.216 427 A C 2.114 179.585 177.584 -0.188 0.000 1.181 427 A CA 1.386 53.386 52.037 -0.061 0.000 0.620 427 A CB -0.556 18.455 19.000 0.018 0.000 0.819 427 A HN 0.470 nan 8.150 nan 0.000 0.442 428 L N -1.139 119.957 121.223 -0.213 0.000 2.201 428 L HA -0.135 4.206 4.340 0.002 0.000 0.212 428 L C 2.775 179.501 176.870 -0.241 0.000 1.105 428 L CA 0.954 55.579 54.840 -0.359 0.000 0.775 428 L CB -0.432 41.142 42.059 -0.807 0.000 0.913 428 L HN 0.354 nan 8.230 nan 0.000 0.440 429 R N -0.600 119.839 120.500 -0.102 0.000 2.075 429 R HA -0.088 4.254 4.340 0.002 0.000 0.232 429 R C 2.441 178.700 176.300 -0.068 0.000 1.126 429 R CA 1.601 57.726 56.100 0.042 0.000 0.963 429 R CB -0.249 30.113 30.300 0.103 0.000 0.858 429 R HN 0.223 nan 8.270 nan 0.000 0.435 430 S N 0.271 115.829 115.700 -0.238 0.000 2.425 430 S HA 0.037 4.508 4.470 0.002 0.000 0.225 430 S C 1.904 175.850 174.600 -1.090 0.000 1.024 430 S CA 0.757 58.538 58.200 -0.699 0.000 0.951 430 S CB 0.271 63.032 63.200 -0.732 0.000 0.796 430 S HN 0.421 nan 8.310 nan 0.000 0.498 431 A N 1.713 124.158 122.820 -0.625 0.000 1.929 431 A HA -0.005 4.316 4.320 0.002 0.000 0.216 431 A C 1.984 179.415 177.584 -0.256 0.000 1.176 431 A CA 1.308 53.074 52.037 -0.451 0.000 0.628 431 A CB -0.326 18.467 19.000 -0.344 0.000 0.816 431 A HN 0.399 nan 8.150 nan 0.000 0.444 432 K N -0.698 119.596 120.400 -0.178 0.000 2.228 432 K HA -0.121 4.200 4.320 0.002 0.000 0.202 432 K C 1.159 177.744 176.600 -0.025 0.000 1.051 432 K CA 1.259 57.515 56.287 -0.052 0.000 0.960 432 K CB -0.095 32.425 32.500 0.034 0.000 0.743 432 K HN 0.336 nan 8.250 nan 0.000 0.458 433 D N -0.047 120.308 120.400 -0.075 0.000 2.097 433 D HA -0.120 4.521 4.640 0.002 0.000 0.197 433 D C 1.588 177.945 176.300 0.096 0.000 0.984 433 D CA 1.031 55.033 54.000 0.003 0.000 0.826 433 D CB 0.000 40.793 40.800 -0.012 0.000 0.973 433 D HN 0.099 nan 8.370 nan 0.000 0.460 434 F N 0.918 120.776 119.950 -0.154 0.000 2.113 434 F HA 0.066 4.594 4.527 0.002 0.000 0.297 434 F C 2.480 178.224 175.800 -0.094 0.000 1.103 434 F CA 0.682 58.590 58.000 -0.152 0.000 1.248 434 F CB -1.361 37.532 39.000 -0.178 0.000 0.999 434 F HN -0.067 nan 8.300 nan 0.000 0.475 435 A N -0.327 122.565 122.820 0.120 0.000 1.969 435 A HA -0.133 4.188 4.320 0.002 0.000 0.218 435 A C 1.977 179.587 177.584 0.044 0.000 1.169 435 A CA 1.424 53.491 52.037 0.051 0.000 0.635 435 A CB -0.636 18.366 19.000 0.002 0.000 0.810 435 A HN 0.447 nan 8.150 nan 0.000 0.445 436 E N -1.173 119.057 120.200 0.049 0.000 2.472 436 E HA 0.041 4.393 4.350 0.002 0.000 0.196 436 E C -0.506 176.121 176.600 0.045 0.000 1.033 436 E CA -0.139 56.288 56.400 0.045 0.000 0.886 436 E CB 0.026 29.754 29.700 0.047 0.000 0.944 436 E HN 0.572 nan 8.360 nan 0.000 0.492 437 N N 0.684 119.417 118.700 0.055 0.000 2.671 437 N HA -0.204 4.537 4.740 0.002 0.000 0.261 437 N C -1.387 174.155 175.510 0.053 0.000 1.053 437 N CA 0.806 53.885 53.050 0.050 0.000 0.732 437 N CB -0.594 37.908 38.487 0.026 0.000 0.887 437 N HN 0.307 nan 8.380 nan 0.000 0.546 438 A N 0.158 123.021 122.820 0.071 0.000 2.594 438 A HA 0.712 5.033 4.320 0.002 0.000 0.291 438 A C -0.915 176.727 177.584 0.097 0.000 1.105 438 A CA -0.637 51.442 52.037 0.070 0.000 0.694 438 A CB 1.405 20.439 19.000 0.057 0.000 1.291 438 A HN 0.148 nan 8.150 nan 0.000 0.410 439 E N 1.206 121.460 120.200 0.090 0.000 2.261 439 E HA 0.438 4.789 4.350 0.002 0.000 0.239 439 E C -0.858 175.788 176.600 0.077 0.000 0.991 439 E CA -0.297 56.165 56.400 0.104 0.000 0.847 439 E CB 0.150 29.902 29.700 0.088 0.000 1.223 439 E HN 0.460 nan 8.360 nan 0.000 0.446 440 L N 2.804 124.075 121.223 0.081 0.000 2.416 440 L HA 0.134 4.476 4.340 0.002 0.000 0.272 440 L C 1.467 178.367 176.870 0.050 0.000 1.161 440 L CA 0.605 55.481 54.840 0.060 0.000 0.845 440 L CB 1.055 43.153 42.059 0.066 0.000 1.119 440 L HN 0.624 nan 8.230 nan 0.000 0.464 441 E N 0.942 121.160 120.200 0.030 0.000 2.170 441 E HA -0.049 4.303 4.350 0.002 0.000 0.191 441 E C -0.154 176.448 176.600 0.003 0.000 0.981 441 E CA 0.477 56.889 56.400 0.019 0.000 0.830 441 E CB 0.447 30.154 29.700 0.011 0.000 0.775 441 E HN 0.531 nan 8.360 nan 0.000 0.470 442 D N 0.887 121.279 120.400 -0.014 0.000 2.393 442 D HA 0.080 4.722 4.640 0.002 0.000 0.232 442 D C 0.787 177.035 176.300 -0.087 0.000 1.192 442 D CA 0.093 54.054 54.000 -0.064 0.000 0.882 442 D CB 0.947 41.693 40.800 -0.089 0.000 1.038 442 D HN 0.375 nan 8.370 nan 0.000 0.499 443 I N -1.414 119.112 120.570 -0.072 0.000 4.082 443 I HA 0.253 4.425 4.170 0.002 0.000 0.337 443 I C 0.211 176.292 176.117 -0.060 0.000 1.352 443 I CA -0.304 61.000 61.300 0.007 0.000 1.097 443 I CB 0.447 38.495 38.000 0.079 0.000 1.048 443 I HN -0.120 nan 8.210 nan 0.000 0.393 444 E N 1.603 121.674 120.200 -0.216 0.000 2.167 444 E HA 0.276 4.627 4.350 0.002 0.000 0.284 444 E C -1.506 174.864 176.600 -0.384 0.000 1.016 444 E CA -0.514 55.789 56.400 -0.161 0.000 0.817 444 E CB 0.998 30.641 29.700 -0.096 0.000 1.080 444 E HN 0.292 nan 8.360 nan 0.000 0.397 445 Y N 2.414 122.723 120.300 0.015 0.000 2.836 445 Y HA 0.182 4.734 4.550 0.002 0.000 0.359 445 Y C 0.957 176.848 175.900 -0.014 0.000 1.060 445 Y CA -0.413 57.689 58.100 0.003 0.000 1.161 445 Y CB 0.507 38.974 38.460 0.013 0.000 1.225 445 Y HN 0.405 nan 8.280 nan 0.000 0.621 446 K N 0.549 120.961 120.400 0.019 0.000 2.362 446 K HA -0.157 4.164 4.320 0.002 0.000 0.200 446 K C 2.010 178.596 176.600 -0.025 0.000 1.046 446 K CA 0.959 57.230 56.287 -0.027 0.000 0.952 446 K CB 0.229 32.690 32.500 -0.066 0.000 0.753 446 K HN 0.615 nan 8.250 nan 0.000 0.466 447 Q N 0.557 120.361 119.800 0.007 0.000 2.378 447 Q HA -0.065 4.276 4.340 0.002 0.000 0.205 447 Q C 1.573 177.568 176.000 -0.008 0.000 0.954 447 Q CA 1.275 57.077 55.803 -0.001 0.000 0.901 447 Q CB -0.089 28.660 28.738 0.017 0.000 0.981 447 Q HN 0.293 nan 8.270 nan 0.000 0.483 448 V N -2.088 117.831 119.914 0.009 0.000 3.647 448 V HA 0.308 4.429 4.120 0.002 0.000 0.279 448 V C 0.753 176.821 176.094 -0.042 0.000 1.314 448 V CA -0.407 61.872 62.300 -0.035 0.000 1.125 448 V CB -0.449 31.348 31.823 -0.044 0.000 0.907 448 V HN 0.037 nan 8.190 nan 0.000 0.434 449 R N 1.126 121.606 120.500 -0.033 0.000 2.528 449 R HA 0.685 5.026 4.340 0.002 0.000 0.271 449 R C 0.641 176.895 176.300 -0.077 0.000 1.056 449 R CA 0.441 56.510 56.100 -0.052 0.000 1.117 449 R CB 1.052 31.268 30.300 -0.139 0.000 1.085 449 R HN 0.638 nan 8.270 nan 0.000 0.530 450 G N 0.175 108.934 108.800 -0.068 0.000 2.566 450 G HA2 -0.189 3.773 3.960 0.002 0.000 0.599 450 G HA3 -0.189 3.773 3.960 0.002 0.000 0.599 450 G C -0.522 174.348 174.900 -0.050 0.000 1.292 450 G CA -0.950 44.111 45.100 -0.065 0.000 0.922 450 G HN 0.368 nan 8.290 nan 0.000 0.514 451 L N 1.502 122.699 121.223 -0.044 0.000 2.611 451 L HA 0.263 4.605 4.340 0.002 0.000 0.229 451 L C 1.562 178.408 176.870 -0.040 0.000 1.137 451 L CA -0.194 54.625 54.840 -0.035 0.000 0.901 451 L CB -1.098 40.948 42.059 -0.022 0.000 1.098 451 L HN 0.497 nan 8.230 nan 0.000 0.456 452 N N -0.535 118.132 118.700 -0.055 0.000 2.492 452 N HA 0.015 4.757 4.740 0.002 0.000 0.260 452 N C 1.232 176.692 175.510 -0.083 0.000 1.215 452 N CA 0.542 53.557 53.050 -0.058 0.000 0.923 452 N CB 1.251 39.700 38.487 -0.064 0.000 1.092 452 N HN 0.209 nan 8.380 nan 0.000 0.448 453 G N 2.554 111.311 108.800 -0.071 0.000 2.433 453 G HA2 -0.100 3.861 3.960 0.002 0.000 0.216 453 G HA3 -0.100 3.861 3.960 0.002 0.000 0.216 453 G C 0.549 175.345 174.900 -0.175 0.000 1.186 453 G CA 0.738 45.775 45.100 -0.105 0.000 0.779 453 G HN 0.570 nan 8.290 nan 0.000 0.543 454 I N 0.259 120.734 120.570 -0.159 0.000 2.439 454 I HA 0.352 4.524 4.170 0.002 0.000 0.285 454 I C -0.988 175.020 176.117 -0.183 0.000 1.021 454 I CA -0.516 60.645 61.300 -0.230 0.000 1.091 454 I CB 2.416 40.286 38.000 -0.217 0.000 1.242 454 I HN -0.116 nan 8.210 nan 0.000 0.439 455 K N 6.506 126.772 120.400 -0.222 0.000 2.358 455 K HA 0.489 4.810 4.320 0.002 0.000 0.260 455 K C -0.790 175.711 176.600 -0.166 0.000 0.956 455 K CA -0.666 55.525 56.287 -0.161 0.000 0.834 455 K CB 2.052 34.463 32.500 -0.147 0.000 1.102 455 K HN 0.636 nan 8.250 nan 0.000 0.431 456 E N 1.599 121.747 120.200 -0.086 0.000 2.320 456 E HA 0.840 5.191 4.350 0.002 0.000 0.264 456 E C -1.274 175.329 176.600 0.005 0.000 0.923 456 E CA -1.297 55.085 56.400 -0.030 0.000 0.796 456 E CB 2.025 31.764 29.700 0.064 0.000 1.262 456 E HN 0.477 nan 8.360 nan 0.000 0.428 457 A N 1.015 123.860 122.820 0.041 0.000 2.605 457 A HA 0.461 4.782 4.320 0.002 0.000 0.294 457 A C -1.606 176.020 177.584 0.070 0.000 1.062 457 A CA -0.756 51.311 52.037 0.050 0.000 0.682 457 A CB 1.830 20.865 19.000 0.057 0.000 1.278 457 A HN 0.716 nan 8.150 nan 0.000 0.410 458 E N 0.884 121.119 120.200 0.058 0.000 2.145 458 E HA 0.555 4.906 4.350 0.002 0.000 0.270 458 E C -0.764 175.882 176.600 0.076 0.000 0.906 458 E CA -0.642 55.787 56.400 0.050 0.000 0.761 458 E CB 1.348 31.055 29.700 0.011 0.000 1.116 458 E HN 0.901 nan 8.360 nan 0.000 0.408 459 V N 1.483 121.457 119.914 0.101 0.000 2.547 459 V HA 0.569 4.690 4.120 0.002 0.000 0.299 459 V C -0.358 175.806 176.094 0.117 0.000 1.040 459 V CA -0.940 61.445 62.300 0.142 0.000 0.913 459 V CB 1.665 33.579 31.823 0.151 0.000 0.992 459 V HN 0.662 nan 8.190 nan 0.000 0.449 460 E N 3.289 123.555 120.200 0.109 0.000 2.134 460 E HA 0.691 5.042 4.350 0.002 0.000 0.278 460 E C -1.083 175.593 176.600 0.127 0.000 0.959 460 E CA -0.284 56.159 56.400 0.072 0.000 0.783 460 E CB 1.212 30.932 29.700 0.033 0.000 1.095 460 E HN 0.784 nan 8.360 nan 0.000 0.399 461 I N 4.040 124.725 120.570 0.192 0.000 2.499 461 I HA 0.267 4.439 4.170 0.002 0.000 0.288 461 I C -0.146 176.087 176.117 0.193 0.000 1.048 461 I CA -0.800 60.616 61.300 0.193 0.000 1.062 461 I CB 1.659 39.769 38.000 0.183 0.000 1.238 461 I HN 0.660 nan 8.210 nan 0.000 0.426 462 N N 5.405 124.169 118.700 0.107 0.000 2.705 462 N HA -0.225 4.516 4.740 0.002 0.000 0.255 462 N C -0.199 175.343 175.510 0.053 0.000 1.008 462 N CA 0.356 53.452 53.050 0.077 0.000 0.742 462 N CB -0.739 37.799 38.487 0.085 0.000 0.906 462 N HN 0.765 nan 8.380 nan 0.000 0.541 463 N N -1.484 117.235 118.700 0.032 0.000 2.708 463 N HA -0.204 4.537 4.740 0.002 0.000 0.249 463 N C -1.136 174.348 175.510 -0.044 0.000 1.097 463 N CA 1.050 54.098 53.050 -0.003 0.000 0.710 463 N CB -0.709 37.778 38.487 -0.001 0.000 1.032 463 N HN 0.545 nan 8.380 nan 0.000 0.551 464 N N 0.702 119.360 118.700 -0.071 0.000 2.272 464 N HA 0.340 5.081 4.740 0.002 0.000 0.305 464 N C -0.376 174.866 175.510 -0.447 0.000 1.103 464 N CA -0.440 52.464 53.050 -0.243 0.000 0.791 464 N CB 1.576 39.930 38.487 -0.222 0.000 1.356 464 N HN 0.039 nan 8.380 nan 0.000 0.486 465 K N 1.335 121.389 120.400 -0.577 0.000 2.213 465 K HA 0.448 4.769 4.320 0.002 0.000 0.270 465 K C -0.997 175.088 176.600 -0.858 0.000 1.002 465 K CA -0.254 55.731 56.287 -0.503 0.000 0.868 465 K CB 0.804 33.142 32.500 -0.269 0.000 1.093 465 K HN 0.432 nan 8.250 nan 0.000 0.454 466 Y N 0.600 120.798 120.300 -0.171 0.000 2.524 466 Y HA 0.395 4.947 4.550 0.002 0.000 0.344 466 Y C 0.016 175.899 175.900 -0.028 0.000 1.012 466 Y CA -1.171 56.771 58.100 -0.263 0.000 1.068 466 Y CB 1.957 40.207 38.460 -0.350 0.000 1.249 466 Y HN 0.494 nan 8.280 nan 0.000 0.468 467 N N 1.777 120.662 118.700 0.309 0.000 2.342 467 N HA 0.573 5.314 4.740 0.002 0.000 0.293 467 N C -1.411 174.269 175.510 0.283 0.000 1.026 467 N CA -0.450 52.712 53.050 0.187 0.000 0.857 467 N CB 2.504 40.959 38.487 -0.054 0.000 1.256 467 N HN 0.460 nan 8.380 nan 0.000 0.484 468 V N -1.473 118.577 119.914 0.227 0.000 2.962 468 V HA 1.023 5.144 4.120 0.002 0.000 0.313 468 V C -0.561 175.541 176.094 0.014 0.000 1.099 468 V CA -0.987 61.387 62.300 0.122 0.000 0.971 468 V CB 1.524 33.370 31.823 0.039 0.000 1.028 468 V HN 0.732 nan 8.190 nan 0.000 0.430 469 A N 2.444 125.114 122.820 -0.250 0.000 2.498 469 A HA 0.933 5.254 4.320 0.002 0.000 0.298 469 A C -1.137 176.134 177.584 -0.522 0.000 1.075 469 A CA -0.733 51.041 52.037 -0.440 0.000 0.714 469 A CB 2.249 20.755 19.000 -0.823 0.000 1.299 469 A HN 1.501 nan 8.150 nan 0.000 0.407 470 V N 3.165 122.793 119.914 -0.477 0.000 2.443 470 V HA 0.369 4.491 4.120 0.002 0.000 0.293 470 V C -0.895 174.910 176.094 -0.483 0.000 1.021 470 V CA -0.445 61.582 62.300 -0.455 0.000 0.848 470 V CB 1.375 33.003 31.823 -0.325 0.000 0.998 470 V HN 0.685 nan 8.190 nan 0.000 0.424 471 I N 3.905 124.152 120.570 -0.539 0.000 2.312 471 I HA 0.318 4.489 4.170 0.002 0.000 0.290 471 I C 0.477 176.336 176.117 -0.430 0.000 1.008 471 I CA -0.096 60.890 61.300 -0.523 0.000 1.226 471 I CB 0.984 38.622 38.000 -0.604 0.000 1.371 471 I HN 0.677 nan 8.210 nan 0.000 0.468 472 N N 5.678 124.153 118.700 -0.375 0.000 2.767 472 N HA 0.436 5.177 4.740 0.002 0.000 0.238 472 N C 0.102 175.297 175.510 -0.524 0.000 1.083 472 N CA -0.005 52.833 53.050 -0.354 0.000 0.964 472 N CB 0.444 38.776 38.487 -0.259 0.000 1.252 472 N HN 0.938 nan 8.380 nan 0.000 0.512 473 G N 1.122 109.603 108.800 -0.531 0.000 2.784 473 G HA2 -0.116 3.845 3.960 0.002 0.000 0.686 473 G HA3 -0.116 3.845 3.960 0.002 0.000 0.686 473 G C 0.479 175.135 174.900 -0.406 0.000 1.156 473 G CA -0.351 44.319 45.100 -0.717 0.000 0.757 473 G HN 0.590 nan 8.290 nan 0.000 0.642 474 A N 1.058 123.763 122.820 -0.192 0.000 2.019 474 A HA 0.184 4.505 4.320 0.002 0.000 0.219 474 A C 2.736 180.290 177.584 -0.052 0.000 1.164 474 A CA 2.811 54.770 52.037 -0.129 0.000 0.644 474 A CB -0.617 18.352 19.000 -0.052 0.000 0.805 474 A HN 2.298 nan 8.150 nan 0.000 0.449 475 S N 0.636 116.398 115.700 0.104 0.000 2.383 475 S HA -0.157 4.315 4.470 0.002 0.000 0.227 475 S C 1.603 176.297 174.600 0.157 0.000 1.026 475 S CA 1.197 59.531 58.200 0.224 0.000 0.981 475 S CB -0.600 62.735 63.200 0.226 0.000 0.818 475 S HN 0.604 nan 8.310 nan 0.000 0.472 476 N N 1.530 120.237 118.700 0.012 0.000 2.396 476 N HA 0.061 4.802 4.740 0.002 0.000 0.180 476 N C 1.683 177.165 175.510 -0.048 0.000 1.028 476 N CA 0.567 53.595 53.050 -0.036 0.000 0.893 476 N CB -0.408 37.986 38.487 -0.155 0.000 0.967 476 N HN 0.333 nan 8.380 nan 0.000 0.440 477 L N 0.146 121.295 121.223 -0.123 0.000 2.027 477 L HA -0.032 4.309 4.340 0.002 0.000 0.206 477 L C 1.768 178.632 176.870 -0.011 0.000 1.074 477 L CA 1.341 56.093 54.840 -0.147 0.000 0.745 477 L CB -0.957 40.916 42.059 -0.310 0.000 0.898 477 L HN 0.008 nan 8.230 nan 0.000 0.433 478 F N 0.835 120.821 119.950 0.061 0.000 2.095 478 F HA -0.299 4.229 4.527 0.002 0.000 0.298 478 F C 2.770 178.624 175.800 0.089 0.000 1.104 478 F CA 1.780 59.839 58.000 0.098 0.000 1.232 478 F CB -0.197 38.828 39.000 0.041 0.000 0.987 478 F HN 0.120 nan 8.300 nan 0.000 0.475 479 K N 0.052 120.613 120.400 0.270 0.000 2.057 479 K HA -0.249 4.072 4.320 0.002 0.000 0.207 479 K C 2.146 178.861 176.600 0.191 0.000 1.049 479 K CA 1.559 57.956 56.287 0.183 0.000 0.931 479 K CB -0.475 32.103 32.500 0.130 0.000 0.714 479 K HN 0.163 nan 8.250 nan 0.000 0.440 480 F N 1.668 121.609 119.950 -0.016 0.000 2.069 480 F HA -0.263 4.265 4.527 0.002 0.000 0.298 480 F C 2.010 177.792 175.800 -0.031 0.000 1.113 480 F CA 1.593 59.555 58.000 -0.063 0.000 1.214 480 F CB -0.301 38.607 39.000 -0.154 0.000 0.978 480 F HN 0.043 nan 8.300 nan 0.000 0.474 481 M N 0.243 119.788 119.600 -0.093 0.000 2.081 481 M HA -0.135 4.346 4.480 0.002 0.000 0.261 481 M C 2.149 178.446 176.300 -0.005 0.000 1.075 481 M CA 1.586 56.772 55.300 -0.190 0.000 1.133 481 M CB -1.462 31.007 32.600 -0.218 0.000 1.330 481 M HN 0.071 nan 8.290 nan 0.000 0.414 482 K N 0.614 121.092 120.400 0.130 0.000 2.152 482 K HA -0.103 4.218 4.320 0.002 0.000 0.206 482 K C 2.002 178.644 176.600 0.070 0.000 1.048 482 K CA 1.779 58.144 56.287 0.130 0.000 0.933 482 K CB -0.256 32.339 32.500 0.157 0.000 0.721 482 K HN 0.430 nan 8.250 nan 0.000 0.447 483 S N -0.683 115.052 115.700 0.057 0.000 2.522 483 S HA 0.054 4.525 4.470 0.002 0.000 0.227 483 S C 1.440 176.049 174.600 0.015 0.000 0.986 483 S CA 0.501 58.727 58.200 0.044 0.000 0.929 483 S CB 0.162 63.399 63.200 0.063 0.000 0.769 483 S HN 0.431 nan 8.310 nan 0.000 0.529 484 G N 1.145 109.928 108.800 -0.029 0.000 2.143 484 G HA2 -0.304 3.657 3.960 0.002 0.000 0.248 484 G HA3 -0.304 3.657 3.960 0.002 0.000 0.248 484 G C 0.579 175.441 174.900 -0.063 0.000 0.991 484 G CA 0.490 45.558 45.100 -0.052 0.000 0.689 484 G HN 0.497 nan 8.290 nan 0.000 0.522 485 M N -0.301 119.259 119.600 -0.067 0.000 2.279 485 M HA 0.087 4.568 4.480 0.002 0.000 0.264 485 M C 2.437 178.742 176.300 0.008 0.000 1.062 485 M CA 1.149 56.477 55.300 0.047 0.000 1.099 485 M CB -0.247 32.500 32.600 0.246 0.000 1.394 485 M HN 0.333 nan 8.290 nan 0.000 0.426 486 I N 1.205 121.469 120.570 -0.511 0.000 2.423 486 I HA -0.281 3.890 4.170 0.002 0.000 0.254 486 I C 1.123 177.238 176.117 -0.005 0.000 1.151 486 I CA 1.615 62.592 61.300 -0.538 0.000 1.421 486 I CB -0.617 36.843 38.000 -0.900 0.000 1.079 486 I HN 0.378 nan 8.210 nan 0.000 0.431 487 N N 0.361 119.047 118.700 -0.023 0.000 2.230 487 N HA 0.031 4.772 4.740 0.002 0.000 0.202 487 N C 1.063 176.576 175.510 0.004 0.000 1.119 487 N CA 0.058 53.109 53.050 0.002 0.000 0.851 487 N CB 0.297 38.778 38.487 -0.011 0.000 0.990 487 N HN 0.458 nan 8.380 nan 0.000 0.497 488 E N 0.937 121.157 120.200 0.033 0.000 2.482 488 E HA -0.009 4.342 4.350 0.002 0.000 0.196 488 E C 0.005 176.563 176.600 -0.071 0.000 1.047 488 E CA 0.644 57.048 56.400 0.007 0.000 0.869 488 E CB 0.255 29.988 29.700 0.056 0.000 0.836 488 E HN 0.432 nan 8.360 nan 0.000 0.520 489 K N -0.689 119.616 120.400 -0.159 0.000 2.711 489 K HA 0.211 4.533 4.320 0.002 0.000 0.294 489 K C -1.228 175.147 176.600 -0.375 0.000 1.037 489 K CA -0.972 55.144 56.287 -0.286 0.000 0.858 489 K CB 0.558 32.813 32.500 -0.407 0.000 1.521 489 K HN -0.271 nan 8.250 nan 0.000 0.386 490 Q N 1.516 121.108 119.800 -0.347 0.000 2.337 490 Q HA 0.245 4.586 4.340 0.002 0.000 0.255 490 Q C -1.760 173.846 176.000 -0.656 0.000 0.997 490 Q CA 0.071 55.653 55.803 -0.368 0.000 0.925 490 Q CB 0.093 28.672 28.738 -0.265 0.000 1.212 490 Q HN 0.469 nan 8.270 nan 0.000 0.436 491 Y N 3.045 123.145 120.300 -0.333 0.000 2.309 491 Y HA 0.136 4.688 4.550 0.002 0.000 0.327 491 Y C 1.241 176.775 175.900 -0.610 0.000 1.172 491 Y CA 0.001 57.895 58.100 -0.343 0.000 1.280 491 Y CB 1.047 39.413 38.460 -0.155 0.000 1.234 491 Y HN 0.738 nan 8.280 nan 0.000 0.512 492 H N 2.193 121.223 119.070 -0.066 0.000 2.481 492 H HA 0.120 4.677 4.556 0.002 0.000 0.291 492 H C -0.653 174.710 175.328 0.058 0.000 1.009 492 H CA 0.540 56.415 56.048 -0.288 0.000 1.282 492 H CB 0.844 30.358 29.762 -0.413 0.000 1.457 492 H HN 0.545 nan 8.280 nan 0.000 0.525 493 F N 1.079 121.016 119.950 -0.022 0.000 2.561 493 F HA 0.495 5.023 4.527 0.002 0.000 0.313 493 F C -1.608 174.078 175.800 -0.190 0.000 1.126 493 F CA -0.880 57.062 58.000 -0.096 0.000 0.918 493 F CB 1.685 40.642 39.000 -0.072 0.000 1.199 493 F HN -0.230 nan 8.300 nan 0.000 0.444 494 I N 5.409 125.614 120.570 -0.609 0.000 2.447 494 I HA 0.248 4.419 4.170 0.002 0.000 0.287 494 I C -0.774 174.902 176.117 -0.736 0.000 1.023 494 I CA -0.641 60.227 61.300 -0.719 0.000 1.083 494 I CB 2.007 39.588 38.000 -0.699 0.000 1.245 494 I HN 0.586 nan 8.210 nan 0.000 0.434 495 E N 6.340 126.069 120.200 -0.785 0.000 2.259 495 E HA 0.508 4.860 4.350 0.002 0.000 0.281 495 E C -1.559 174.695 176.600 -0.577 0.000 1.027 495 E CA -0.449 55.577 56.400 -0.623 0.000 0.838 495 E CB 1.597 30.956 29.700 -0.568 0.000 1.066 495 E HN 0.373 nan 8.360 nan 0.000 0.401 496 V N 5.841 125.381 119.914 -0.624 0.000 2.577 496 V HA 0.368 4.489 4.120 0.002 0.000 0.303 496 V C -0.297 175.482 176.094 -0.526 0.000 1.042 496 V CA -0.848 60.980 62.300 -0.786 0.000 0.872 496 V CB 1.641 32.500 31.823 -1.607 0.000 0.998 496 V HN 0.775 nan 8.190 nan 0.000 0.423 497 M N 2.673 122.046 119.600 -0.379 0.000 2.456 497 M HA 0.564 5.045 4.480 0.002 0.000 0.324 497 M C 0.860 177.045 176.300 -0.191 0.000 1.124 497 M CA -0.481 54.687 55.300 -0.219 0.000 0.959 497 M CB 1.788 34.273 32.600 -0.191 0.000 1.692 497 M HN 0.711 nan 8.290 nan 0.000 0.444 498 A N 1.422 124.193 122.820 -0.081 0.000 2.016 498 A HA 0.075 4.396 4.320 0.002 0.000 0.217 498 A C 0.550 178.103 177.584 -0.052 0.000 1.162 498 A CA 0.633 52.638 52.037 -0.052 0.000 0.662 498 A CB -0.102 18.906 19.000 0.013 0.000 0.812 498 A HN 0.766 nan 8.150 nan 0.000 0.450 499 C N 0.882 120.152 119.300 -0.050 0.000 2.341 499 C HA 0.440 4.902 4.460 0.002 0.000 0.338 499 C C 0.136 175.108 174.990 -0.029 0.000 1.257 499 C CA -0.965 58.054 59.018 0.003 0.000 1.883 499 C CB -0.352 27.385 27.740 -0.004 0.000 2.334 499 C HN 0.518 nan 8.230 nan 0.000 0.524 500 H N 1.465 120.493 119.070 -0.070 0.000 2.975 500 H HA 0.280 4.837 4.556 0.002 0.000 0.303 500 H C 1.279 176.569 175.328 -0.062 0.000 1.023 500 H CA 1.593 57.598 56.048 -0.071 0.000 1.473 500 H CB 0.494 30.216 29.762 -0.066 0.000 1.498 500 H HN 1.156 nan 8.280 nan 0.000 0.549 501 G N 2.400 111.205 108.800 0.008 0.000 2.213 501 G HA2 -0.179 3.782 3.960 0.002 0.000 0.236 501 G HA3 -0.179 3.782 3.960 0.002 0.000 0.236 501 G C 0.655 175.541 174.900 -0.024 0.000 0.991 501 G CA 0.105 45.203 45.100 -0.003 0.000 0.629 501 G HN 1.328 nan 8.290 nan 0.000 0.517 502 G N -1.809 106.962 108.800 -0.049 0.000 2.548 502 G HA2 0.020 3.981 3.960 0.002 0.000 0.208 502 G HA3 0.020 3.981 3.960 0.002 0.000 0.208 502 G C 0.995 175.872 174.900 -0.038 0.000 1.308 502 G CA 0.491 45.555 45.100 -0.061 0.000 0.924 502 G HN 1.274 nan 8.290 nan 0.000 0.540 503 C N 0.574 119.853 119.300 -0.035 0.000 2.422 503 C HA 0.093 4.555 4.460 0.002 0.000 0.286 503 C C 3.093 178.072 174.990 -0.020 0.000 1.412 503 C CA 1.800 60.805 59.018 -0.022 0.000 1.786 503 C CB -1.722 26.011 27.740 -0.011 0.000 1.835 503 C HN 1.181 nan 8.230 nan 0.000 0.533 504 V N -0.234 119.671 119.914 -0.015 0.000 2.759 504 V HA -0.075 4.046 4.120 0.002 0.000 0.256 504 V C 1.422 177.512 176.094 -0.007 0.000 1.080 504 V CA 2.334 64.630 62.300 -0.006 0.000 1.101 504 V CB -0.776 31.052 31.823 0.007 0.000 0.698 504 V HN 0.540 nan 8.190 nan 0.000 0.477 505 N N 1.084 119.777 118.700 -0.011 0.000 2.321 505 N HA 0.314 5.055 4.740 0.002 0.000 0.242 505 N C 0.792 176.285 175.510 -0.028 0.000 1.141 505 N CA 0.441 53.481 53.050 -0.017 0.000 0.864 505 N CB 0.111 38.595 38.487 -0.005 0.000 1.100 505 N HN 0.618 nan 8.380 nan 0.000 0.510 506 G N -1.509 107.271 108.800 -0.033 0.000 2.712 506 G HA2 0.246 4.208 3.960 0.002 0.000 0.258 506 G HA3 0.246 4.208 3.960 0.002 0.000 0.258 506 G C 1.034 175.898 174.900 -0.060 0.000 1.241 506 G CA -0.171 44.906 45.100 -0.039 0.000 0.923 506 G HN 0.253 nan 8.290 nan 0.000 0.548 507 G N -1.115 107.648 108.800 -0.062 0.000 2.511 507 G HA2 0.183 4.145 3.960 0.002 0.000 0.217 507 G HA3 0.183 4.145 3.960 0.002 0.000 0.217 507 G C 1.285 176.123 174.900 -0.102 0.000 1.133 507 G CA 1.043 46.093 45.100 -0.083 0.000 0.792 507 G HN 0.968 nan 8.290 nan 0.000 0.539 508 G N -0.600 108.148 108.800 -0.087 0.000 3.371 508 G HA2 0.264 4.226 3.960 0.002 0.000 0.248 508 G HA3 0.264 4.226 3.960 0.002 0.000 0.248 508 G C 0.590 175.432 174.900 -0.097 0.000 1.161 508 G CA -0.274 44.774 45.100 -0.086 0.000 0.796 508 G HN 0.204 nan 8.290 nan 0.000 0.539 509 Q N 0.472 120.202 119.800 -0.118 0.000 2.317 509 Q HA 0.240 4.581 4.340 0.002 0.000 0.229 509 Q C -2.424 173.484 176.000 -0.153 0.000 0.984 509 Q CA -1.945 53.794 55.803 -0.106 0.000 0.911 509 Q CB 1.053 29.743 28.738 -0.079 0.000 1.217 509 Q HN 0.023 nan 8.270 nan 0.000 0.501 510 P HA -0.035 nan 4.420 nan 0.000 0.264 510 P C -0.480 176.786 177.300 -0.058 0.000 1.193 510 P CA 0.376 63.444 63.100 -0.054 0.000 0.763 510 P CB 0.303 31.997 31.700 -0.008 0.000 0.810 511 H N 1.475 120.549 119.070 0.006 0.000 2.790 511 H HA 0.025 4.582 4.556 0.002 0.000 0.358 511 H C 1.206 176.564 175.328 0.051 0.000 1.103 511 H CA 0.148 56.206 56.048 0.017 0.000 1.426 511 H CB 0.802 30.567 29.762 0.004 0.000 1.424 511 H HN 0.155 nan 8.280 nan 0.000 0.599 512 V N 1.437 121.457 119.914 0.176 0.000 3.263 512 V HA -0.066 4.056 4.120 0.002 0.000 0.248 512 V C 0.586 176.773 176.094 0.156 0.000 1.145 512 V CA 0.393 62.802 62.300 0.182 0.000 1.107 512 V CB -0.448 31.449 31.823 0.123 0.000 0.797 512 V HN 0.949 nan 8.190 nan 0.000 0.467 513 N N 0.276 119.040 118.700 0.107 0.000 4.073 513 N HA -0.114 4.628 4.740 0.002 0.000 0.298 513 N C -2.283 173.262 175.510 0.059 0.000 2.176 513 N CA 0.454 53.548 53.050 0.074 0.000 2.735 513 N CB -0.501 38.029 38.487 0.072 0.000 0.403 513 N HN 0.072 nan 8.380 nan 0.000 0.602 514 P HA -0.104 nan 4.420 nan 0.000 0.222 514 P C 1.026 178.343 177.300 0.028 0.000 1.142 514 P CA 1.184 64.306 63.100 0.037 0.000 0.788 514 P CB 0.252 31.983 31.700 0.051 0.000 0.767 515 K N -0.167 120.250 120.400 0.028 0.000 2.025 515 K HA -0.116 4.206 4.320 0.002 0.000 0.207 515 K C 1.445 178.053 176.600 0.013 0.000 1.049 515 K CA 1.612 57.910 56.287 0.019 0.000 0.933 515 K CB -1.011 31.501 32.500 0.020 0.000 0.714 515 K HN 0.138 nan 8.250 nan 0.000 0.438 516 D N -0.561 119.859 120.400 0.033 0.000 2.277 516 D HA -0.066 4.575 4.640 0.002 0.000 0.208 516 D C 1.190 177.435 176.300 -0.092 0.000 0.962 516 D CA 0.300 54.308 54.000 0.014 0.000 0.865 516 D CB 0.099 40.991 40.800 0.153 0.000 0.939 516 D HN -0.041 nan 8.370 nan 0.000 0.510 517 L N 0.423 121.615 121.223 -0.051 0.000 2.395 517 L HA 0.046 4.387 4.340 0.002 0.000 0.218 517 L C 1.692 178.520 176.870 -0.069 0.000 1.130 517 L CA 1.418 56.212 54.840 -0.077 0.000 0.826 517 L CB -0.076 41.967 42.059 -0.028 0.000 0.941 517 L HN -0.166 nan 8.230 nan 0.000 0.451 518 E N -0.760 119.414 120.200 -0.044 0.000 2.190 518 E HA -0.069 4.282 4.350 0.002 0.000 0.191 518 E C 1.979 178.549 176.600 -0.051 0.000 0.978 518 E CA 0.890 57.270 56.400 -0.032 0.000 0.839 518 E CB 0.188 29.882 29.700 -0.010 0.000 0.787 518 E HN 0.395 nan 8.360 nan 0.000 0.473 519 K N -0.759 119.601 120.400 -0.066 0.000 2.166 519 K HA 0.139 4.460 4.320 0.002 0.000 0.201 519 K C -0.006 176.531 176.600 -0.106 0.000 1.052 519 K CA 0.352 56.598 56.287 -0.069 0.000 0.969 519 K CB 0.743 33.213 32.500 -0.049 0.000 0.761 519 K HN -0.096 nan 8.250 nan 0.000 0.459 520 V N 2.639 122.441 119.914 -0.185 0.000 2.427 520 V HA 0.071 4.193 4.120 0.002 0.000 0.286 520 V C -0.475 175.489 176.094 -0.217 0.000 1.034 520 V CA -0.894 61.245 62.300 -0.268 0.000 0.893 520 V CB 1.500 32.956 31.823 -0.611 0.000 0.982 520 V HN 0.111 nan 8.190 nan 0.000 0.452 521 D N 4.411 124.719 120.400 -0.153 0.000 2.453 521 D HA 0.185 4.827 4.640 0.002 0.000 0.223 521 D C 1.125 177.357 176.300 -0.113 0.000 1.183 521 D CA -0.265 53.670 54.000 -0.108 0.000 0.933 521 D CB 0.623 41.384 40.800 -0.066 0.000 1.038 521 D HN 0.290 nan 8.370 nan 0.000 0.513 522 I N 3.041 123.529 120.570 -0.137 0.000 2.151 522 I HA -0.295 3.877 4.170 0.002 0.000 0.243 522 I C 2.029 178.128 176.117 -0.029 0.000 1.080 522 I CA 1.296 62.532 61.300 -0.107 0.000 1.339 522 I CB -0.350 37.591 38.000 -0.098 0.000 1.039 522 I HN 0.406 nan 8.210 nan 0.000 0.409 523 K N 0.459 120.845 120.400 -0.023 0.000 2.057 523 K HA -0.222 4.099 4.320 0.002 0.000 0.206 523 K C 2.093 178.706 176.600 0.021 0.000 1.050 523 K CA 1.324 57.612 56.287 0.003 0.000 0.935 523 K CB -0.157 32.343 32.500 -0.000 0.000 0.715 523 K HN 0.080 nan 8.250 nan 0.000 0.439 524 K N 1.614 122.018 120.400 0.006 0.000 2.025 524 K HA -0.127 4.194 4.320 0.002 0.000 0.207 524 K C 1.951 178.576 176.600 0.041 0.000 1.049 524 K CA 1.564 57.862 56.287 0.018 0.000 0.933 524 K CB -0.283 32.212 32.500 -0.007 0.000 0.714 524 K HN 0.110 nan 8.250 nan 0.000 0.438 525 V N -1.369 118.563 119.914 0.029 0.000 2.548 525 V HA -0.011 4.110 4.120 0.002 0.000 0.249 525 V C 2.099 178.247 176.094 0.089 0.000 1.055 525 V CA 1.279 63.614 62.300 0.059 0.000 1.065 525 V CB -0.541 31.313 31.823 0.053 0.000 0.681 525 V HN 0.202 nan 8.190 nan 0.000 0.462 526 R N 0.924 121.474 120.500 0.082 0.000 2.073 526 R HA 0.163 4.504 4.340 0.002 0.000 0.229 526 R C 2.520 178.864 176.300 0.073 0.000 1.120 526 R CA 1.414 57.565 56.100 0.084 0.000 0.967 526 R CB -0.601 29.741 30.300 0.069 0.000 0.862 526 R HN 0.600 nan 8.270 nan 0.000 0.436 527 A N 0.903 123.776 122.820 0.087 0.000 2.014 527 A HA -0.136 4.186 4.320 0.002 0.000 0.218 527 A C 2.123 179.833 177.584 0.210 0.000 1.163 527 A CA 1.586 53.697 52.037 0.123 0.000 0.652 527 A CB -0.409 18.710 19.000 0.198 0.000 0.808 527 A HN 0.420 nan 8.150 nan 0.000 0.449 528 S N -0.188 115.623 115.700 0.185 0.000 2.419 528 S HA -0.117 4.355 4.470 0.002 0.000 0.233 528 S C 1.689 176.375 174.600 0.144 0.000 1.016 528 S CA 1.297 59.610 58.200 0.188 0.000 0.974 528 S CB -0.886 62.380 63.200 0.110 0.000 0.786 528 S HN 0.247 nan 8.310 nan 0.000 0.492 529 V N 2.402 122.377 119.914 0.101 0.000 2.332 529 V HA -0.158 3.964 4.120 0.002 0.000 0.248 529 V C 2.564 178.687 176.094 0.049 0.000 1.055 529 V CA 1.909 64.254 62.300 0.075 0.000 1.038 529 V CB -0.891 30.970 31.823 0.063 0.000 0.651 529 V HN 0.507 nan 8.190 nan 0.000 0.450 530 L N -1.821 119.403 121.223 0.002 0.000 2.044 530 L HA -0.133 4.208 4.340 0.002 0.000 0.205 530 L C 2.583 179.375 176.870 -0.130 0.000 1.075 530 L CA 1.710 56.492 54.840 -0.097 0.000 0.747 530 L CB -0.797 41.127 42.059 -0.224 0.000 0.903 530 L HN 0.270 nan 8.230 nan 0.000 0.435 531 Y N 0.699 121.007 120.300 0.013 0.000 2.224 531 Y HA -0.191 4.360 4.550 0.002 0.000 0.289 531 Y C 2.418 178.285 175.900 -0.055 0.000 1.146 531 Y CA 1.504 59.600 58.100 -0.007 0.000 1.182 531 Y CB -0.789 37.664 38.460 -0.012 0.000 0.983 531 Y HN 0.274 nan 8.280 nan 0.000 0.524 532 N N -0.483 118.260 118.700 0.072 0.000 2.188 532 N HA -0.190 4.551 4.740 0.002 0.000 0.184 532 N C 1.716 177.138 175.510 -0.147 0.000 1.018 532 N CA 0.863 53.854 53.050 -0.099 0.000 0.858 532 N CB -0.174 38.308 38.487 -0.008 0.000 0.989 532 N HN 0.500 nan 8.380 nan 0.000 0.426 533 Q N 0.671 120.476 119.800 0.007 0.000 2.084 533 Q HA -0.194 4.148 4.340 0.002 0.000 0.202 533 Q C 1.421 177.454 176.000 0.054 0.000 0.978 533 Q CA 1.326 57.172 55.803 0.070 0.000 0.844 533 Q CB -0.117 28.698 28.738 0.130 0.000 0.898 533 Q HN 0.337 nan 8.270 nan 0.000 0.426 534 D N 0.789 121.212 120.400 0.039 0.000 2.104 534 D HA -0.191 4.450 4.640 0.002 0.000 0.194 534 D C 1.488 177.804 176.300 0.026 0.000 0.994 534 D CA 1.406 55.439 54.000 0.054 0.000 0.830 534 D CB 0.065 40.907 40.800 0.070 0.000 0.959 534 D HN 0.234 nan 8.370 nan 0.000 0.452 535 E N -1.323 118.846 120.200 -0.051 0.000 2.118 535 E HA -0.192 4.159 4.350 0.002 0.000 0.195 535 E C 1.643 178.230 176.600 -0.021 0.000 0.992 535 E CA 0.991 57.333 56.400 -0.097 0.000 0.804 535 E CB -0.098 29.447 29.700 -0.257 0.000 0.741 535 E HN 0.543 nan 8.360 nan 0.000 0.458 536 H N -0.714 118.389 119.070 0.056 0.000 2.553 536 H HA 0.117 4.675 4.556 0.002 0.000 0.265 536 H C 0.363 175.709 175.328 0.029 0.000 0.964 536 H CA -0.069 56.002 56.048 0.039 0.000 1.156 536 H CB 0.087 29.872 29.762 0.039 0.000 1.411 536 H HN 0.021 nan 8.280 nan 0.000 0.558 537 L N 2.012 123.308 121.223 0.122 0.000 2.397 537 L HA 0.020 4.361 4.340 0.002 0.000 0.271 537 L C 1.507 178.410 176.870 0.054 0.000 1.148 537 L CA 0.491 55.372 54.840 0.069 0.000 0.825 537 L CB 1.176 43.269 42.059 0.058 0.000 1.117 537 L HN 0.142 nan 8.230 nan 0.000 0.456 538 S N 2.520 118.239 115.700 0.032 0.000 2.425 538 S HA 0.103 4.574 4.470 0.002 0.000 0.225 538 S C 0.571 175.180 174.600 0.015 0.000 1.024 538 S CA 0.252 58.466 58.200 0.024 0.000 0.951 538 S CB 0.124 63.334 63.200 0.016 0.000 0.796 538 S HN 0.496 nan 8.310 nan 0.000 0.498 539 K N 2.183 122.587 120.400 0.007 0.000 2.234 539 K HA 0.358 4.679 4.320 0.002 0.000 0.277 539 K C -0.013 176.593 176.600 0.011 0.000 1.038 539 K CA -0.175 56.109 56.287 -0.004 0.000 0.888 539 K CB 1.200 33.693 32.500 -0.011 0.000 1.091 539 K HN 0.396 nan 8.250 nan 0.000 0.467 540 R N 1.793 122.298 120.500 0.008 0.000 2.629 540 R HA 0.231 4.572 4.340 0.002 0.000 0.386 540 R C -0.281 176.035 176.300 0.025 0.000 1.071 540 R CA -0.354 55.766 56.100 0.034 0.000 1.104 540 R CB 0.594 30.924 30.300 0.050 0.000 1.370 540 R HN 0.283 nan 8.270 nan 0.000 0.574 541 K N 0.183 120.563 120.400 -0.033 0.000 2.397 541 K HA 0.350 4.671 4.320 0.002 0.000 0.253 541 K C 0.295 176.840 176.600 -0.092 0.000 0.932 541 K CA -0.452 55.792 56.287 -0.073 0.000 0.795 541 K CB 2.282 34.644 32.500 -0.230 0.000 1.159 541 K HN -0.209 nan 8.250 nan 0.000 0.424 542 S N 1.269 116.973 115.700 0.007 0.000 2.370 542 S HA -0.180 4.291 4.470 0.002 0.000 0.226 542 S C 1.616 176.233 174.600 0.027 0.000 1.033 542 S CA 1.398 59.610 58.200 0.020 0.000 1.011 542 S CB -0.401 62.830 63.200 0.053 0.000 0.852 542 S HN 0.711 nan 8.310 nan 0.000 0.457 543 H N 0.657 119.746 119.070 0.032 0.000 2.559 543 H HA 0.200 4.757 4.556 0.002 0.000 0.273 543 H C 1.062 176.417 175.328 0.045 0.000 1.000 543 H CA 0.751 56.835 56.048 0.060 0.000 1.195 543 H CB -0.343 29.551 29.762 0.221 0.000 1.368 543 H HN 0.495 nan 8.280 nan 0.000 0.592 544 E N 0.760 120.809 120.200 -0.251 0.000 2.474 544 E HA -0.046 4.306 4.350 0.002 0.000 0.194 544 E C 0.356 176.932 176.600 -0.041 0.000 1.041 544 E CA -0.341 55.968 56.400 -0.151 0.000 0.874 544 E CB 0.192 29.776 29.700 -0.194 0.000 0.914 544 E HN 0.229 nan 8.360 nan 0.000 0.498 545 N N 1.769 120.458 118.700 -0.018 0.000 2.414 545 N HA -0.052 4.689 4.740 0.002 0.000 0.268 545 N C 0.557 176.110 175.510 0.071 0.000 1.286 545 N CA 0.530 53.599 53.050 0.032 0.000 0.896 545 N CB 1.002 39.500 38.487 0.018 0.000 1.093 545 N HN -0.146 nan 8.380 nan 0.000 0.480 546 T N 2.972 117.577 114.554 0.085 0.000 2.788 546 T HA -0.109 4.243 4.350 0.002 0.000 0.268 546 T C 1.659 176.449 174.700 0.150 0.000 1.044 546 T CA 1.702 63.861 62.100 0.098 0.000 1.139 546 T CB -0.166 68.749 68.868 0.079 0.000 0.867 546 T HN 0.691 nan 8.240 nan 0.000 0.454 547 A N 1.377 124.327 122.820 0.216 0.000 1.968 547 A HA 0.115 4.436 4.320 0.002 0.000 0.217 547 A C 2.232 180.069 177.584 0.422 0.000 1.169 547 A CA 0.686 52.912 52.037 0.315 0.000 0.638 547 A CB -0.560 18.660 19.000 0.367 0.000 0.812 547 A HN 0.407 nan 8.150 nan 0.000 0.446 548 L N 0.126 121.544 121.223 0.324 0.000 2.044 548 L HA -0.059 4.282 4.340 0.002 0.000 0.205 548 L C 2.330 179.331 176.870 0.218 0.000 1.075 548 L CA 1.918 56.833 54.840 0.125 0.000 0.747 548 L CB -0.978 40.994 42.059 -0.145 0.000 0.903 548 L HN 0.233 nan 8.230 nan 0.000 0.435 549 V N 1.733 121.741 119.914 0.156 0.000 2.287 549 V HA -0.300 3.821 4.120 0.002 0.000 0.248 549 V C 2.687 178.881 176.094 0.167 0.000 1.053 549 V CA 2.343 64.729 62.300 0.144 0.000 1.027 549 V CB -0.731 31.149 31.823 0.095 0.000 0.646 549 V HN 0.594 nan 8.190 nan 0.000 0.447 550 K N -0.278 120.214 120.400 0.153 0.000 2.432 550 K HA -0.017 4.304 4.320 0.002 0.000 0.196 550 K C 1.926 178.593 176.600 0.111 0.000 1.038 550 K CA 1.090 57.461 56.287 0.139 0.000 0.986 550 K CB -0.237 32.346 32.500 0.139 0.000 0.782 550 K HN 0.369 nan 8.250 nan 0.000 0.485 551 M N 0.104 119.723 119.600 0.032 0.000 2.099 551 M HA -0.090 4.391 4.480 0.002 0.000 0.262 551 M C 1.591 177.814 176.300 -0.129 0.000 1.067 551 M CA 1.689 56.761 55.300 -0.381 0.000 1.124 551 M CB -0.525 31.662 32.600 -0.687 0.000 1.353 551 M HN 0.065 nan 8.290 nan 0.000 0.410 552 Y N 0.895 121.222 120.300 0.045 0.000 2.293 552 Y HA -0.193 4.358 4.550 0.002 0.000 0.291 552 Y C 2.570 178.519 175.900 0.081 0.000 1.137 552 Y CA 1.418 59.596 58.100 0.131 0.000 1.202 552 Y CB -0.236 38.274 38.460 0.084 0.000 0.990 552 Y HN 0.316 nan 8.280 nan 0.000 0.537 553 Q N -0.556 119.360 119.800 0.194 0.000 2.163 553 Q HA -0.097 4.244 4.340 0.002 0.000 0.198 553 Q C 1.359 177.412 176.000 0.088 0.000 0.954 553 Q CA 1.337 57.214 55.803 0.123 0.000 0.851 553 Q CB -0.122 28.677 28.738 0.101 0.000 0.928 553 Q HN 0.631 nan 8.270 nan 0.000 0.459 554 N N -1.395 117.365 118.700 0.099 0.000 2.373 554 N HA -0.023 4.718 4.740 0.002 0.000 0.181 554 N C 0.543 176.122 175.510 0.115 0.000 1.082 554 N CA 0.403 53.517 53.050 0.106 0.000 0.885 554 N CB 0.352 38.931 38.487 0.153 0.000 0.977 554 N HN 0.147 nan 8.380 nan 0.000 0.462 555 Y N -1.287 118.945 120.300 -0.114 0.000 2.965 555 Y HA 0.266 4.817 4.550 0.002 0.000 0.242 555 Y C 0.828 176.479 175.900 -0.415 0.000 1.078 555 Y CA -0.171 57.760 58.100 -0.282 0.000 1.288 555 Y CB 0.185 38.423 38.460 -0.370 0.000 1.459 555 Y HN -0.169 nan 8.280 nan 0.000 0.438 556 F N 0.886 120.807 119.950 -0.049 0.000 2.473 556 F HA 0.332 4.860 4.527 0.002 0.000 0.294 556 F C 1.365 177.141 175.800 -0.040 0.000 1.103 556 F CA 0.805 58.730 58.000 -0.125 0.000 1.442 556 F CB -0.038 38.769 39.000 -0.323 0.000 1.097 556 F HN 0.113 nan 8.300 nan 0.000 0.547 557 G N 2.877 111.792 108.800 0.192 0.000 2.905 557 G HA2 -0.237 3.724 3.960 0.002 0.000 0.209 557 G HA3 -0.237 3.724 3.960 0.002 0.000 0.209 557 G C -0.526 174.494 174.900 0.200 0.000 0.658 557 G CA -0.605 44.588 45.100 0.155 0.000 0.826 557 G HN 0.208 nan 8.290 nan 0.000 0.359 558 K N 0.597 121.111 120.400 0.189 0.000 6.419 558 K HA -0.150 4.171 4.320 0.002 0.000 0.697 558 K C -1.953 174.717 176.600 0.118 0.000 2.234 558 K CA 0.978 57.318 56.287 0.087 0.000 1.630 558 K CB -0.709 31.798 32.500 0.012 0.000 1.843 558 K HN 0.540 nan 8.250 nan 0.000 0.295 559 P HA -0.043 nan 4.420 nan 0.000 0.263 559 P C 0.940 178.279 177.300 0.066 0.000 1.175 559 P CA 1.687 64.804 63.100 0.028 0.000 0.761 559 P CB 0.436 32.037 31.700 -0.165 0.000 0.794 560 G N 1.503 110.409 108.800 0.177 0.000 2.189 560 G HA2 -0.257 3.704 3.960 0.002 0.000 0.267 560 G HA3 -0.257 3.704 3.960 0.002 0.000 0.267 560 G C -0.084 174.923 174.900 0.179 0.000 0.975 560 G CA 0.060 45.311 45.100 0.251 0.000 0.644 560 G HN 0.582 nan 8.290 nan 0.000 0.537 561 E N -1.210 119.060 120.200 0.116 0.000 2.369 561 E HA 0.546 4.897 4.350 0.002 0.000 0.270 561 E C 1.165 177.811 176.600 0.078 0.000 0.909 561 E CA -0.641 55.790 56.400 0.052 0.000 0.775 561 E CB 1.525 31.230 29.700 0.009 0.000 1.270 561 E HN 1.057 nan 8.360 nan 0.000 0.445 562 G N 1.965 110.793 108.800 0.046 0.000 2.692 562 G HA2 -0.453 3.509 3.960 0.002 0.000 0.339 562 G HA3 -0.453 3.509 3.960 0.002 0.000 0.339 562 G C 1.053 175.992 174.900 0.065 0.000 1.226 562 G CA 1.120 46.247 45.100 0.044 0.000 0.979 562 G HN 0.610 nan 8.290 nan 0.000 0.549 563 R N 1.002 121.539 120.500 0.061 0.000 2.092 563 R HA 0.173 4.514 4.340 0.002 0.000 0.231 563 R C 3.157 179.539 176.300 0.136 0.000 1.119 563 R CA 1.880 58.031 56.100 0.085 0.000 0.970 563 R CB -0.520 29.813 30.300 0.054 0.000 0.864 563 R HN 0.658 nan 8.270 nan 0.000 0.440 564 A N -0.455 122.443 122.820 0.131 0.000 1.969 564 A HA -0.198 4.123 4.320 0.002 0.000 0.218 564 A C 1.828 179.271 177.584 -0.234 0.000 1.169 564 A CA 1.604 53.635 52.037 -0.012 0.000 0.635 564 A CB -0.587 18.489 19.000 0.126 0.000 0.810 564 A HN 0.474 nan 8.150 nan 0.000 0.445 565 H N 0.567 119.491 119.070 -0.243 0.000 2.363 565 H HA -0.090 4.468 4.556 0.002 0.000 0.301 565 H C 2.136 177.244 175.328 -0.366 0.000 1.074 565 H CA 1.875 57.673 56.048 -0.416 0.000 1.354 565 H CB -0.068 29.652 29.762 -0.069 0.000 1.397 565 H HN 0.739 nan 8.280 nan 0.000 0.516 566 E N 0.451 120.565 120.200 -0.144 0.000 2.047 566 E HA -0.147 4.205 4.350 0.002 0.000 0.191 566 E C 1.936 178.454 176.600 -0.137 0.000 0.987 566 E CA 1.857 58.187 56.400 -0.117 0.000 0.799 566 E CB -0.346 29.350 29.700 -0.006 0.000 0.752 566 E HN 0.758 nan 8.360 nan 0.000 0.449 567 I N -2.328 118.190 120.570 -0.086 0.000 3.941 567 I HA 0.168 4.339 4.170 0.002 0.000 0.321 567 I C 1.141 177.230 176.117 -0.047 0.000 1.284 567 I CA -0.191 61.097 61.300 -0.020 0.000 1.226 567 I CB 0.448 38.507 38.000 0.098 0.000 1.045 567 I HN -0.050 nan 8.210 nan 0.000 0.420 568 L N 1.444 122.560 121.223 -0.179 0.000 2.685 568 L HA 0.390 4.732 4.340 0.002 0.000 0.233 568 L C -0.282 176.658 176.870 0.117 0.000 1.173 568 L CA 0.228 55.002 54.840 -0.110 0.000 0.961 568 L CB -1.087 40.821 42.059 -0.252 0.000 1.217 568 L HN 0.246 nan 8.230 nan 0.000 0.478 569 H N -1.687 117.367 119.070 -0.026 0.000 2.834 569 H HA 0.578 5.135 4.556 0.002 0.000 0.369 569 H C -1.345 174.015 175.328 0.054 0.000 1.174 569 H CA -1.325 54.715 56.048 -0.015 0.000 1.165 569 H CB 1.756 31.431 29.762 -0.145 0.000 1.820 569 H HN -0.155 nan 8.280 nan 0.000 0.558 570 F N 0.652 120.597 119.950 -0.008 0.000 2.651 570 F HA 0.334 4.862 4.527 0.002 0.000 0.329 570 F C -1.218 174.417 175.800 -0.275 0.000 1.186 570 F CA -0.539 57.360 58.000 -0.169 0.000 1.046 570 F CB 1.290 40.156 39.000 -0.224 0.000 1.296 570 F HN 0.231 nan 8.300 nan 0.000 0.497 571 K N 5.116 125.195 120.400 -0.534 0.000 2.207 571 K HA 0.428 4.749 4.320 0.002 0.000 0.255 571 K C -1.630 174.680 176.600 -0.483 0.000 0.941 571 K CA -0.848 55.236 56.287 -0.337 0.000 0.825 571 K CB 2.047 34.434 32.500 -0.188 0.000 1.119 571 K HN 0.508 nan 8.250 nan 0.000 0.430 572 Y N 1.801 122.137 120.300 0.059 0.000 2.323 572 Y HA 0.159 4.710 4.550 0.002 0.000 0.331 572 Y C 1.290 177.198 175.900 0.012 0.000 1.092 572 Y CA -0.286 57.864 58.100 0.084 0.000 1.150 572 Y CB 1.236 39.766 38.460 0.116 0.000 1.200 572 Y HN 0.512 nan 8.280 nan 0.000 0.472 573 K N 1.202 121.681 120.400 0.132 0.000 2.402 573 K HA 0.294 4.615 4.320 0.002 0.000 0.203 573 K C -0.521 176.122 176.600 0.072 0.000 1.077 573 K CA -0.057 56.271 56.287 0.069 0.000 1.051 573 K CB 0.705 33.213 32.500 0.013 0.000 0.907 573 K HN 0.699 nan 8.250 nan 0.000 0.554 574 K N 0.000 120.463 120.400 0.106 0.000 2.780 574 K HA 0.000 4.321 4.320 0.002 0.000 0.191 574 K CA 0.000 56.330 56.287 0.072 0.000 0.838 574 K CB 0.000 32.535 32.500 0.059 0.000 1.064 574 K HN 0.000 nan 8.250 nan 0.000 0.543