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 3i5k_1_D DATA FIRST_RESID 1 DATA SEQUENCE SMSYSWTGAL ITPCSPEEEK LPINPLSNSL LRYHNKVYCT TSKSASQRAK DATA SEQUENCE KVTFDRTQVL DAHYDSVLKD IKLAASKVSA RLLTLEEACQ LTPPHSARSK DATA SEQUENCE YGFGAKEVRS LSGRAVNHIK SVWKDLLEDP QTPIPTTIMA KNEVFCVDPA DATA SEQUENCE KGGKKPARLI VYPDLGVRVC EKMALYDITQ KLPQAVMGAS YGFQYSPAQR DATA SEQUENCE VEYLLKAWAE KKDPMGFSYD TRCFDSTVTE RDIRTEESIY QACSLPEEAR DATA SEQUENCE TAIHSLTERL YVGGPMFNSK GQTCGYRRCR ASGVLTTSMG NTITCYVKAL DATA SEQUENCE AACKAAGIVA PTMLVCGDDL VVISESQGTE EDERNLRAFT EAMTRYSAPP DATA SEQUENCE GDPPRPEYDL ELITSCSSNV SVALGPRGRR RYYLTRDPTT PLARAAWETV DATA SEQUENCE RHSPINSWLG NIIQYAPTIW VRMVLMTHFF SILMVQDTLD QNLNFEMYGS DATA SEQUENCE VYSVNPLDLP AIIERLHGLD AFSMHTYSHH ELTRVASALR KLGAPPLRVW DATA SEQUENCE KSRARAVRAS LISRGGKAAV CGRYLFNWAV KTKLKLTPLP EARLLDLSSW DATA SEQUENCE FTVGAGGGDI FHSVSV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 1 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 2 M N 3.183 122.757 119.600 -0.044 0.000 2.228 2 M HA 0.259 4.740 4.480 0.002 0.000 0.351 2 M C 1.933 178.137 176.300 -0.160 0.000 1.233 2 M CA 0.007 55.271 55.300 -0.059 0.000 1.129 2 M CB 0.592 33.181 32.600 -0.019 0.000 1.604 2 M HN 1.065 nan 8.290 nan 0.000 0.457 3 S N 2.594 118.134 115.700 -0.268 0.000 2.370 3 S HA -0.104 4.367 4.470 0.002 0.000 0.226 3 S C 0.127 174.319 174.600 -0.681 0.000 1.033 3 S CA 1.031 58.937 58.200 -0.490 0.000 1.011 3 S CB -0.227 62.589 63.200 -0.640 0.000 0.852 3 S HN 0.641 nan 8.310 nan 0.000 0.457 4 Y N 0.914 121.079 120.300 -0.225 0.000 2.524 4 Y HA 0.610 5.161 4.550 0.001 0.000 0.347 4 Y C 0.031 175.691 175.900 -0.400 0.000 1.005 4 Y CA -0.892 56.968 58.100 -0.399 0.000 1.025 4 Y CB 2.092 40.200 38.460 -0.587 0.000 1.275 4 Y HN 0.250 nan 8.280 nan 0.000 0.460 5 S N -0.030 115.470 115.700 -0.334 0.000 2.638 5 S HA 0.822 5.293 4.470 0.002 0.000 0.302 5 S C -1.639 172.651 174.600 -0.516 0.000 1.096 5 S CA -0.820 57.218 58.200 -0.271 0.000 0.953 5 S CB 1.679 64.824 63.200 -0.092 0.000 1.107 5 S HN 0.603 nan 8.310 nan 0.000 0.503 6 W N -0.152 121.174 121.300 0.044 0.000 3.022 6 W HA 0.455 5.115 4.660 0.001 0.000 0.335 6 W C 1.171 177.687 176.519 -0.005 0.000 1.133 6 W CA -0.416 56.935 57.345 0.010 0.000 1.219 6 W CB 2.109 31.567 29.460 -0.003 0.000 1.409 6 W HN 0.903 nan 8.180 nan 0.000 0.507 7 T N -2.140 112.547 114.554 0.222 0.000 3.035 7 T HA 0.311 4.662 4.350 0.002 0.000 0.259 7 T C 1.457 176.223 174.700 0.110 0.000 1.078 7 T CA 1.189 63.358 62.100 0.115 0.000 1.132 7 T CB -0.003 68.896 68.868 0.052 0.000 0.900 7 T HN 1.313 nan 8.240 nan 0.000 0.480 8 G N 1.235 110.115 108.800 0.133 0.000 2.253 8 G HA2 0.056 4.017 3.960 0.002 0.000 0.209 8 G HA3 0.056 4.017 3.960 0.002 0.000 0.209 8 G C 0.377 175.299 174.900 0.038 0.000 0.997 8 G CA -0.131 45.006 45.100 0.061 0.000 0.640 8 G HN 1.109 nan 8.290 nan 0.000 0.496 9 A N 1.252 124.106 122.820 0.057 0.000 2.531 9 A HA 0.567 4.888 4.320 0.002 0.000 0.236 9 A C 0.649 178.253 177.584 0.033 0.000 1.062 9 A CA 0.293 52.357 52.037 0.044 0.000 0.760 9 A CB 0.231 19.261 19.000 0.051 0.000 0.995 9 A HN 0.878 nan 8.150 nan 0.000 0.501 10 L N 1.958 123.190 121.223 0.016 0.000 2.452 10 L HA 0.199 4.540 4.340 0.002 0.000 0.267 10 L C 0.595 177.474 176.870 0.014 0.000 1.188 10 L CA 0.195 55.033 54.840 -0.005 0.000 0.821 10 L CB 0.247 42.303 42.059 -0.004 0.000 1.102 10 L HN 0.550 nan 8.230 nan 0.000 0.470 11 I N 1.828 122.394 120.570 -0.007 0.000 2.363 11 I HA 0.135 4.306 4.170 0.002 0.000 0.292 11 I C 0.333 176.464 176.117 0.023 0.000 1.075 11 I CA -0.176 61.135 61.300 0.019 0.000 1.333 11 I CB 0.302 38.303 38.000 0.002 0.000 1.415 11 I HN 0.657 nan 8.210 nan 0.000 0.502 12 T N 4.973 119.551 114.554 0.040 0.000 2.895 12 T HA 0.589 4.940 4.350 0.002 0.000 0.283 12 T C -2.362 172.367 174.700 0.048 0.000 1.014 12 T CA -1.998 60.125 62.100 0.039 0.000 1.037 12 T CB 1.842 70.734 68.868 0.040 0.000 1.006 12 T HN 0.257 nan 8.240 nan 0.000 0.468 13 P HA 0.300 nan 4.420 nan 0.000 0.277 13 P C 0.508 177.838 177.300 0.051 0.000 1.271 13 P CA -0.683 62.449 63.100 0.053 0.000 0.795 13 P CB 0.710 32.440 31.700 0.050 0.000 1.101 14 C N -2.853 116.479 119.300 0.054 0.000 2.553 14 C HA 0.265 4.726 4.460 0.002 0.000 0.447 14 C C 1.065 176.080 174.990 0.042 0.000 1.351 14 C CA 0.163 59.208 59.018 0.046 0.000 2.354 14 C CB -0.880 26.889 27.740 0.050 0.000 2.905 14 C HN 0.596 nan 8.230 nan 0.000 0.554 15 S N 1.852 117.580 115.700 0.047 0.000 2.489 15 S HA 0.667 5.138 4.470 0.002 0.000 0.291 15 S C -2.922 171.710 174.600 0.054 0.000 1.151 15 S CA -0.887 57.341 58.200 0.047 0.000 1.082 15 S CB 0.137 63.366 63.200 0.047 0.000 1.019 15 S HN 0.260 nan 8.310 nan 0.000 0.492 16 P HA 0.029 nan 4.420 nan 0.000 0.267 16 P C -0.505 176.843 177.300 0.080 0.000 1.175 16 P CA 0.486 63.623 63.100 0.062 0.000 0.763 16 P CB 0.230 31.964 31.700 0.057 0.000 0.795 17 E N 1.187 121.441 120.200 0.090 0.000 2.288 17 E HA 0.371 4.722 4.350 0.002 0.000 0.268 17 E C -0.759 175.930 176.600 0.148 0.000 0.885 17 E CA -0.747 55.722 56.400 0.115 0.000 0.767 17 E CB 1.857 31.613 29.700 0.094 0.000 1.220 17 E HN 0.398 nan 8.360 nan 0.000 0.427 18 E N 1.293 121.627 120.200 0.224 0.000 2.212 18 E HA 0.115 4.466 4.350 0.002 0.000 0.268 18 E C 0.000 176.812 176.600 0.353 0.000 0.902 18 E CA -0.339 56.232 56.400 0.286 0.000 0.779 18 E CB 1.575 31.481 29.700 0.343 0.000 1.172 18 E HN 0.595 nan 8.360 nan 0.000 0.409 19 E N 1.687 122.071 120.200 0.307 0.000 2.447 19 E HA 0.127 4.478 4.350 0.002 0.000 0.204 19 E C -0.171 176.681 176.600 0.421 0.000 0.977 19 E CA 0.157 56.743 56.400 0.309 0.000 0.950 19 E CB 0.501 30.327 29.700 0.210 0.000 0.975 19 E HN 0.152 nan 8.360 nan 0.000 0.496 20 K N 1.346 121.988 120.400 0.403 0.000 2.164 20 K HA 0.329 4.650 4.320 0.002 0.000 0.258 20 K C -0.777 176.011 176.600 0.314 0.000 0.951 20 K CA -1.009 55.495 56.287 0.361 0.000 0.844 20 K CB 2.209 34.840 32.500 0.218 0.000 1.099 20 K HN -0.045 nan 8.250 nan 0.000 0.435 21 L N 4.836 126.254 121.223 0.325 0.000 2.418 21 L HA 0.178 4.519 4.340 0.002 0.000 0.274 21 L C -2.412 174.379 176.870 -0.132 0.000 1.135 21 L CA -1.222 53.608 54.840 -0.015 0.000 0.870 21 L CB 0.050 42.242 42.059 0.222 0.000 1.154 21 L HN 0.399 nan 8.230 nan 0.000 0.462 22 P HA 0.169 nan 4.420 nan 0.000 0.271 22 P C -0.564 176.600 177.300 -0.226 0.000 1.220 22 P CA -0.083 62.865 63.100 -0.253 0.000 0.768 22 P CB 0.494 32.022 31.700 -0.288 0.000 0.848 23 I N 1.250 121.667 120.570 -0.255 0.000 2.371 23 I HA 0.577 4.748 4.170 0.002 0.000 0.290 23 I C -0.638 175.390 176.117 -0.149 0.000 1.028 23 I CA -0.252 60.894 61.300 -0.256 0.000 1.345 23 I CB 0.789 38.500 38.000 -0.483 0.000 1.407 23 I HN 0.224 nan 8.210 nan 0.000 0.501 24 N N 7.176 125.818 118.700 -0.096 0.000 2.431 24 N HA 0.433 5.174 4.740 0.002 0.000 0.275 24 N C -2.464 173.024 175.510 -0.036 0.000 1.091 24 N CA -1.712 51.299 53.050 -0.066 0.000 0.922 24 N CB 2.157 40.601 38.487 -0.072 0.000 1.666 24 N HN 0.207 nan 8.380 nan 0.000 0.484 25 P HA -0.209 nan 4.420 nan 0.000 0.219 25 P C 1.373 178.669 177.300 -0.006 0.000 1.158 25 P CA 1.624 64.712 63.100 -0.019 0.000 0.895 25 P CB 0.284 31.970 31.700 -0.023 0.000 0.792 26 L N -0.411 120.810 121.223 -0.004 0.000 2.027 26 L HA -0.136 4.205 4.340 0.002 0.000 0.206 26 L C 2.825 179.748 176.870 0.088 0.000 1.074 26 L CA 2.172 57.024 54.840 0.020 0.000 0.745 26 L CB -1.495 40.556 42.059 -0.014 0.000 0.898 26 L HN 0.095 nan 8.230 nan 0.000 0.433 27 S N -0.744 114.983 115.700 0.045 0.000 2.383 27 S HA -0.191 4.280 4.470 0.002 0.000 0.227 27 S C 1.841 176.454 174.600 0.022 0.000 1.026 27 S CA 1.192 59.415 58.200 0.038 0.000 0.981 27 S CB -0.655 62.546 63.200 0.003 0.000 0.818 27 S HN 0.418 nan 8.310 nan 0.000 0.472 28 N N 1.757 120.468 118.700 0.017 0.000 2.309 28 N HA -0.099 4.642 4.740 0.002 0.000 0.182 28 N C 1.774 177.286 175.510 0.004 0.000 1.018 28 N CA 1.445 54.506 53.050 0.019 0.000 0.876 28 N CB -0.228 38.267 38.487 0.012 0.000 0.972 28 N HN 0.706 nan 8.380 nan 0.000 0.434 29 S N -0.117 115.590 115.700 0.012 0.000 2.522 29 S HA -0.051 4.420 4.470 0.002 0.000 0.227 29 S C 1.816 176.424 174.600 0.013 0.000 0.986 29 S CA 0.126 58.319 58.200 -0.012 0.000 0.929 29 S CB 0.022 63.219 63.200 -0.005 0.000 0.769 29 S HN 0.249 nan 8.310 nan 0.000 0.529 30 L N 0.830 122.070 121.223 0.029 0.000 2.145 30 L HA 0.499 4.840 4.340 0.002 0.000 0.201 30 L C -0.067 176.853 176.870 0.083 0.000 1.075 30 L CA 0.938 55.801 54.840 0.039 0.000 0.773 30 L CB -0.123 41.679 42.059 -0.429 0.000 0.936 30 L HN 0.586 nan 8.230 nan 0.000 0.451 31 L N -3.999 117.232 121.223 0.013 0.000 2.472 31 L HA 0.541 4.882 4.340 0.002 0.000 0.260 31 L C 0.295 177.164 176.870 -0.002 0.000 0.963 31 L CA -0.466 54.371 54.840 -0.006 0.000 0.829 31 L CB 1.771 43.836 42.059 0.011 0.000 1.348 31 L HN -0.085 nan 8.230 nan 0.000 0.408 32 R N 0.725 121.175 120.500 -0.083 0.000 2.223 32 R HA 0.221 4.562 4.340 0.002 0.000 0.198 32 R C -0.262 176.147 176.300 0.181 0.000 0.984 32 R CA 0.396 56.501 56.100 0.009 0.000 1.018 32 R CB 0.095 30.352 30.300 -0.071 0.000 0.945 32 R HN 0.554 nan 8.270 nan 0.000 0.479 33 Y N 2.911 123.235 120.300 0.040 0.000 2.735 33 Y HA 0.026 4.577 4.550 0.002 0.000 0.354 33 Y C 1.576 177.450 175.900 -0.044 0.000 1.288 33 Y CA -1.066 57.008 58.100 -0.043 0.000 1.836 33 Y CB -1.225 37.220 38.460 -0.024 0.000 1.920 33 Y HN 0.196 nan 8.280 nan 0.000 0.438 34 H N -1.180 118.013 119.070 0.205 0.000 2.422 34 H HA -0.118 4.438 4.556 0.001 0.000 0.298 34 H C 0.663 176.089 175.328 0.164 0.000 1.098 34 H CA 1.325 57.464 56.048 0.152 0.000 1.315 34 H CB 0.052 29.872 29.762 0.098 0.000 1.382 34 H HN 0.275 nan 8.280 nan 0.000 0.523 35 N N 1.243 119.824 118.700 -0.198 0.000 2.573 35 N HA -0.056 4.685 4.740 0.002 0.000 0.187 35 N C 1.316 176.875 175.510 0.083 0.000 1.107 35 N CA 0.543 53.586 53.050 -0.012 0.000 0.918 35 N CB -0.010 38.397 38.487 -0.133 0.000 0.966 35 N HN 0.568 nan 8.380 nan 0.000 0.448 36 K N -0.113 120.354 120.400 0.113 0.000 2.356 36 K HA 0.149 4.470 4.320 0.002 0.000 0.195 36 K C 0.037 176.791 176.600 0.257 0.000 1.037 36 K CA 0.170 56.556 56.287 0.165 0.000 1.014 36 K CB 0.899 33.489 32.500 0.149 0.000 0.815 36 K HN -0.091 nan 8.250 nan 0.000 0.507 37 V N 2.896 122.970 119.914 0.267 0.000 2.383 37 V HA 0.203 4.324 4.120 0.002 0.000 0.275 37 V C -0.605 175.715 176.094 0.377 0.000 1.036 37 V CA -0.806 61.658 62.300 0.274 0.000 0.889 37 V CB 0.118 32.105 31.823 0.274 0.000 0.985 37 V HN 0.159 nan 8.190 nan 0.000 0.459 38 Y N 2.711 123.140 120.300 0.214 0.000 2.570 38 Y HA 0.823 5.374 4.550 0.002 0.000 0.345 38 Y C -0.467 175.443 175.900 0.016 0.000 1.014 38 Y CA -1.407 56.806 58.100 0.189 0.000 1.063 38 Y CB 1.486 40.038 38.460 0.153 0.000 1.272 38 Y HN 0.577 nan 8.280 nan 0.000 0.477 39 C N 3.159 122.468 119.300 0.015 0.000 2.379 39 C HA 0.687 5.147 4.460 0.002 0.000 0.323 39 C C 0.338 175.383 174.990 0.091 0.000 1.262 39 C CA 0.019 58.867 59.018 -0.282 0.000 1.581 39 C CB 0.108 27.389 27.740 -0.766 0.000 2.221 39 C HN 1.079 nan 8.230 nan 0.000 0.497 40 T N 3.378 118.002 114.554 0.116 0.000 2.919 40 T HA 0.565 4.916 4.350 0.002 0.000 0.302 40 T C 0.208 174.965 174.700 0.095 0.000 1.031 40 T CA 0.228 62.448 62.100 0.199 0.000 1.127 40 T CB 0.914 69.928 68.868 0.244 0.000 0.952 40 T HN 1.081 nan 8.240 nan 0.000 0.540 41 T N -1.538 113.075 114.554 0.098 0.000 2.838 41 T HA 0.482 4.833 4.350 0.002 0.000 0.292 41 T C 1.484 176.219 174.700 0.058 0.000 1.113 41 T CA -0.220 61.923 62.100 0.072 0.000 1.008 41 T CB 1.183 70.099 68.868 0.080 0.000 1.259 41 T HN 0.813 nan 8.240 nan 0.000 0.520 42 S N 0.030 115.760 115.700 0.049 0.000 2.440 42 S HA -0.207 4.264 4.470 0.002 0.000 0.240 42 S C 1.770 176.382 174.600 0.019 0.000 1.014 42 S CA 1.467 59.688 58.200 0.034 0.000 0.980 42 S CB -0.776 62.445 63.200 0.036 0.000 0.775 42 S HN 0.792 nan 8.310 nan 0.000 0.499 43 K N 1.399 121.815 120.400 0.027 0.000 2.147 43 K HA -0.083 4.238 4.320 0.002 0.000 0.205 43 K C 1.743 178.342 176.600 -0.001 0.000 1.049 43 K CA 1.498 57.794 56.287 0.014 0.000 0.936 43 K CB -0.278 32.237 32.500 0.026 0.000 0.722 43 K HN 0.651 nan 8.250 nan 0.000 0.446 44 S N -1.295 114.409 115.700 0.006 0.000 2.572 44 S HA 0.249 4.720 4.470 0.002 0.000 0.228 44 S C 1.470 176.055 174.600 -0.024 0.000 0.963 44 S CA 0.081 58.276 58.200 -0.009 0.000 0.939 44 S CB 0.933 64.137 63.200 0.007 0.000 0.804 44 S HN 0.295 nan 8.310 nan 0.000 0.480 45 A N 1.939 124.741 122.820 -0.030 0.000 1.969 45 A HA 0.020 4.341 4.320 0.002 0.000 0.218 45 A C 2.343 179.850 177.584 -0.128 0.000 1.169 45 A CA 1.560 53.565 52.037 -0.053 0.000 0.635 45 A CB -1.126 17.851 19.000 -0.037 0.000 0.810 45 A HN 0.606 nan 8.150 nan 0.000 0.445 46 S N -0.943 114.670 115.700 -0.144 0.000 2.383 46 S HA -0.206 4.265 4.470 0.002 0.000 0.227 46 S C 2.178 176.666 174.600 -0.187 0.000 1.026 46 S CA 1.502 59.572 58.200 -0.217 0.000 0.981 46 S CB -0.352 62.743 63.200 -0.176 0.000 0.818 46 S HN 0.678 nan 8.310 nan 0.000 0.472 47 Q N 0.056 119.788 119.800 -0.113 0.000 2.124 47 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 47 Q C 2.274 178.236 176.000 -0.064 0.000 0.977 47 Q CA 1.353 57.108 55.803 -0.079 0.000 0.850 47 Q CB -0.101 28.606 28.738 -0.053 0.000 0.901 47 Q HN 0.421 nan 8.270 nan 0.000 0.429 48 R N 0.262 120.725 120.500 -0.062 0.000 2.073 48 R HA -0.011 4.330 4.340 0.002 0.000 0.229 48 R C 2.029 178.298 176.300 -0.051 0.000 1.120 48 R CA 1.545 57.628 56.100 -0.028 0.000 0.967 48 R CB -0.734 29.561 30.300 -0.007 0.000 0.862 48 R HN 0.296 nan 8.270 nan 0.000 0.436 49 A N 1.326 124.041 122.820 -0.175 0.000 1.917 49 A HA -0.207 4.114 4.320 0.002 0.000 0.219 49 A C 1.848 179.330 177.584 -0.171 0.000 1.182 49 A CA 1.817 53.662 52.037 -0.321 0.000 0.633 49 A CB -0.499 17.976 19.000 -0.875 0.000 0.819 49 A HN 0.224 nan 8.150 nan 0.000 0.448 50 K N -0.114 120.195 120.400 -0.152 0.000 2.009 50 K HA -0.176 4.145 4.320 0.002 0.000 0.210 50 K C 2.031 178.684 176.600 0.090 0.000 1.049 50 K CA 1.858 58.125 56.287 -0.033 0.000 0.929 50 K CB -0.540 31.933 32.500 -0.044 0.000 0.714 50 K HN 0.627 nan 8.250 nan 0.000 0.440 51 K N 1.200 121.652 120.400 0.086 0.000 2.063 51 K HA -0.127 4.194 4.320 0.002 0.000 0.208 51 K C 1.867 178.651 176.600 0.306 0.000 1.048 51 K CA 1.596 57.978 56.287 0.159 0.000 0.928 51 K CB 0.047 32.612 32.500 0.109 0.000 0.713 51 K HN 0.104 nan 8.250 nan 0.000 0.442 52 V N -1.513 118.558 119.914 0.262 0.000 3.573 52 V HA 0.082 4.203 4.120 0.002 0.000 0.270 52 V C 0.255 176.475 176.094 0.210 0.000 1.221 52 V CA 0.395 62.882 62.300 0.312 0.000 1.163 52 V CB 0.056 32.034 31.823 0.258 0.000 0.847 52 V HN 0.030 nan 8.190 nan 0.000 0.468 53 T N 4.376 119.102 114.554 0.286 0.000 2.753 53 T HA 0.711 5.062 4.350 0.002 0.000 0.297 53 T C -0.765 174.077 174.700 0.236 0.000 0.981 53 T CA -0.029 62.230 62.100 0.265 0.000 0.956 53 T CB 0.212 69.369 68.868 0.482 0.000 0.936 53 T HN 0.627 nan 8.240 nan 0.000 0.463 54 F N -0.099 119.956 119.950 0.174 0.000 2.741 54 F HA 0.626 5.154 4.527 0.001 0.000 0.311 54 F C -1.095 174.742 175.800 0.062 0.000 1.149 54 F CA -1.782 56.279 58.000 0.102 0.000 0.930 54 F CB 0.673 39.722 39.000 0.081 0.000 1.312 54 F HN 0.224 nan 8.300 nan 0.000 0.450 55 D N 0.743 121.335 120.400 0.319 0.000 2.304 55 D HA 0.498 5.139 4.640 0.002 0.000 0.250 55 D C -0.849 175.597 176.300 0.244 0.000 1.107 55 D CA 0.045 54.154 54.000 0.183 0.000 0.885 55 D CB 0.806 41.676 40.800 0.118 0.000 1.192 55 D HN 0.562 nan 8.370 nan 0.000 0.436 56 R N 1.311 121.892 120.500 0.135 0.000 2.445 56 R HA 0.570 4.911 4.340 0.002 0.000 0.308 56 R C -0.383 175.948 176.300 0.052 0.000 0.961 56 R CA -0.729 55.443 56.100 0.120 0.000 0.862 56 R CB 1.782 32.130 30.300 0.079 0.000 1.144 56 R HN 0.462 nan 8.270 nan 0.000 0.447 57 T N -0.972 113.606 114.554 0.040 0.000 2.912 57 T HA 0.574 4.925 4.350 0.002 0.000 0.288 57 T C -0.645 174.055 174.700 0.001 0.000 1.030 57 T CA -0.949 61.158 62.100 0.011 0.000 1.020 57 T CB 1.964 70.835 68.868 0.005 0.000 1.056 57 T HN 0.485 nan 8.240 nan 0.000 0.480 58 Q N 1.313 121.104 119.800 -0.015 0.000 2.263 58 Q HA 0.578 4.919 4.340 0.002 0.000 0.262 58 Q C -2.191 173.790 176.000 -0.033 0.000 0.984 58 Q CA -0.736 55.052 55.803 -0.025 0.000 0.813 58 Q CB 2.034 30.742 28.738 -0.050 0.000 1.299 58 Q HN 0.692 nan 8.270 nan 0.000 0.428 59 V N 5.671 125.578 119.914 -0.011 0.000 2.407 59 V HA 0.463 4.584 4.120 0.002 0.000 0.291 59 V C -0.342 175.779 176.094 0.045 0.000 1.018 59 V CA -0.562 61.734 62.300 -0.007 0.000 0.842 59 V CB 1.322 33.141 31.823 -0.008 0.000 0.996 59 V HN 0.735 nan 8.190 nan 0.000 0.426 60 L N 4.692 125.896 121.223 -0.032 0.000 2.352 60 L HA 0.780 5.121 4.340 0.002 0.000 0.269 60 L C -0.222 176.679 176.870 0.052 0.000 1.034 60 L CA -0.506 54.290 54.840 -0.073 0.000 0.806 60 L CB 1.756 43.566 42.059 -0.414 0.000 1.244 60 L HN 0.780 nan 8.230 nan 0.000 0.447 61 D N 0.151 120.641 120.400 0.149 0.000 2.781 61 D HA 0.449 5.090 4.640 0.002 0.000 0.295 61 D C 0.444 176.802 176.300 0.096 0.000 1.143 61 D CA -0.348 53.728 54.000 0.126 0.000 1.076 61 D CB 1.039 41.946 40.800 0.179 0.000 1.444 61 D HN 0.396 nan 8.370 nan 0.000 0.567 62 A N -0.858 121.955 122.820 -0.011 0.000 1.972 62 A HA -0.198 4.123 4.320 0.002 0.000 0.219 62 A C 1.766 179.305 177.584 -0.075 0.000 1.169 62 A CA 1.317 53.306 52.037 -0.080 0.000 0.635 62 A CB -1.106 17.791 19.000 -0.172 0.000 0.810 62 A HN 0.621 nan 8.150 nan 0.000 0.446 63 H N -2.346 116.778 119.070 0.091 0.000 2.357 63 H HA -0.155 4.402 4.556 0.002 0.000 0.301 63 H C 1.984 177.328 175.328 0.028 0.000 1.082 63 H CA 1.870 57.962 56.048 0.073 0.000 1.342 63 H CB -0.690 29.145 29.762 0.122 0.000 1.389 63 H HN 0.723 nan 8.280 nan 0.000 0.511 64 Y N 2.314 122.624 120.300 0.018 0.000 2.097 64 Y HA -0.226 4.325 4.550 0.002 0.000 0.282 64 Y C 1.998 177.825 175.900 -0.121 0.000 1.152 64 Y CA 1.751 59.729 58.100 -0.203 0.000 1.136 64 Y CB -0.110 38.088 38.460 -0.438 0.000 0.975 64 Y HN 0.055 nan 8.280 nan 0.000 0.498 65 D N -0.716 119.759 120.400 0.125 0.000 2.123 65 D HA -0.200 4.440 4.640 0.002 0.000 0.196 65 D C 2.364 178.632 176.300 -0.054 0.000 0.992 65 D CA 1.592 55.623 54.000 0.053 0.000 0.833 65 D CB -0.561 40.280 40.800 0.068 0.000 0.954 65 D HN 0.331 nan 8.370 nan 0.000 0.455 66 S N -0.366 115.309 115.700 -0.041 0.000 2.368 66 S HA -0.098 4.373 4.470 0.002 0.000 0.224 66 S C 2.135 176.692 174.600 -0.071 0.000 1.029 66 S CA 0.630 58.808 58.200 -0.037 0.000 0.988 66 S CB -0.117 63.083 63.200 0.000 0.000 0.838 66 S HN 0.032 nan 8.310 nan 0.000 0.462 67 V N 1.885 121.723 119.914 -0.128 0.000 2.358 67 V HA -0.097 4.024 4.120 0.002 0.000 0.246 67 V C 2.345 178.321 176.094 -0.198 0.000 1.047 67 V CA 1.548 63.748 62.300 -0.168 0.000 1.035 67 V CB -0.655 31.026 31.823 -0.238 0.000 0.658 67 V HN 0.429 nan 8.190 nan 0.000 0.452 68 L N 0.399 121.431 121.223 -0.319 0.000 2.042 68 L HA -0.186 4.155 4.340 0.002 0.000 0.210 68 L C 2.403 179.202 176.870 -0.118 0.000 1.076 68 L CA 2.063 56.747 54.840 -0.261 0.000 0.749 68 L CB -0.849 41.015 42.059 -0.324 0.000 0.893 68 L HN 0.242 nan 8.230 nan 0.000 0.432 69 K N -0.688 119.658 120.400 -0.090 0.000 2.032 69 K HA -0.218 4.103 4.320 0.002 0.000 0.209 69 K C 1.749 178.331 176.600 -0.031 0.000 1.048 69 K CA 1.938 58.198 56.287 -0.045 0.000 0.927 69 K CB -0.174 32.306 32.500 -0.032 0.000 0.712 69 K HN 0.401 nan 8.250 nan 0.000 0.441 70 D N 0.644 121.026 120.400 -0.029 0.000 2.117 70 D HA -0.163 4.478 4.640 0.002 0.000 0.197 70 D C 1.954 178.256 176.300 0.004 0.000 0.987 70 D CA 1.071 55.067 54.000 -0.006 0.000 0.829 70 D CB -0.208 40.596 40.800 0.005 0.000 0.961 70 D HN 0.287 nan 8.370 nan 0.000 0.460 71 I N 0.892 121.461 120.570 -0.001 0.000 2.179 71 I HA -0.261 3.910 4.170 0.002 0.000 0.242 71 I C 2.297 178.412 176.117 -0.003 0.000 1.088 71 I CA 1.197 62.506 61.300 0.015 0.000 1.357 71 I CB -0.078 37.934 38.000 0.020 0.000 1.051 71 I HN -0.061 nan 8.210 nan 0.000 0.409 72 K N 0.184 120.575 120.400 -0.017 0.000 2.103 72 K HA -0.220 4.101 4.320 0.002 0.000 0.207 72 K C 2.083 178.681 176.600 -0.005 0.000 1.048 72 K CA 1.305 57.585 56.287 -0.012 0.000 0.930 72 K CB -0.341 32.148 32.500 -0.018 0.000 0.716 72 K HN 0.160 nan 8.250 nan 0.000 0.444 73 L N 1.079 122.300 121.223 -0.004 0.000 2.046 73 L HA -0.119 4.222 4.340 0.002 0.000 0.208 73 L C 2.218 179.089 176.870 0.001 0.000 1.077 73 L CA 1.713 56.553 54.840 -0.000 0.000 0.747 73 L CB -0.572 41.487 42.059 0.001 0.000 0.896 73 L HN 0.114 nan 8.230 nan 0.000 0.432 74 A N -0.507 122.314 122.820 0.002 0.000 1.898 74 A HA -0.076 4.245 4.320 0.002 0.000 0.216 74 A C 2.446 180.026 177.584 -0.008 0.000 1.181 74 A CA 1.623 53.659 52.037 -0.001 0.000 0.620 74 A CB -1.152 17.849 19.000 0.001 0.000 0.819 74 A HN 0.554 nan 8.150 nan 0.000 0.442 75 A N 0.451 123.268 122.820 -0.005 0.000 1.972 75 A HA -0.103 4.218 4.320 0.002 0.000 0.219 75 A C 2.409 179.996 177.584 0.004 0.000 1.169 75 A CA 2.192 54.228 52.037 -0.001 0.000 0.635 75 A CB -0.977 18.029 19.000 0.010 0.000 0.810 75 A HN 1.091 nan 8.150 nan 0.000 0.446 76 S N -0.313 115.389 115.700 0.004 0.000 2.500 76 S HA -0.096 4.375 4.470 0.002 0.000 0.239 76 S C 1.440 176.042 174.600 0.004 0.000 0.989 76 S CA 1.144 59.347 58.200 0.006 0.000 0.951 76 S CB -0.211 62.992 63.200 0.005 0.000 0.759 76 S HN 0.521 nan 8.310 nan 0.000 0.523 77 K N 1.065 121.465 120.400 -0.001 0.000 2.418 77 K HA 0.252 4.572 4.320 0.002 0.000 0.195 77 K C 0.255 176.852 176.600 -0.005 0.000 1.035 77 K CA 0.101 56.386 56.287 -0.002 0.000 1.003 77 K CB -0.244 32.253 32.500 -0.005 0.000 0.793 77 K HN 0.348 nan 8.250 nan 0.000 0.494 78 V N 2.278 122.188 119.914 -0.006 0.000 2.498 78 V HA 0.104 4.225 4.120 0.002 0.000 0.279 78 V C 0.194 176.287 176.094 -0.001 0.000 1.048 78 V CA -0.360 61.934 62.300 -0.009 0.000 0.967 78 V CB 1.457 33.270 31.823 -0.016 0.000 0.988 78 V HN 0.048 nan 8.190 nan 0.000 0.473 79 S N 3.454 119.153 115.700 -0.003 0.000 2.449 79 S HA 0.847 5.318 4.470 0.002 0.000 0.310 79 S C -0.068 174.533 174.600 0.000 0.000 1.096 79 S CA -0.445 57.757 58.200 0.003 0.000 1.095 79 S CB 1.683 64.886 63.200 0.005 0.000 1.007 79 S HN 1.076 nan 8.310 nan 0.000 0.474 80 A N 3.065 125.890 122.820 0.007 0.000 2.469 80 A HA 0.901 5.222 4.320 0.002 0.000 0.299 80 A C -0.433 177.163 177.584 0.019 0.000 1.098 80 A CA -1.126 50.914 52.037 0.005 0.000 0.737 80 A CB 1.389 20.386 19.000 -0.005 0.000 1.312 80 A HN 0.899 nan 8.150 nan 0.000 0.414 81 R N 0.796 121.309 120.500 0.022 0.000 2.888 81 R HA 0.784 5.125 4.340 0.002 0.000 0.266 81 R C -1.286 175.036 176.300 0.038 0.000 1.020 81 R CA -0.829 55.288 56.100 0.029 0.000 0.963 81 R CB 0.865 31.177 30.300 0.020 0.000 1.197 81 R HN 0.510 nan 8.270 nan 0.000 0.481 82 L N 1.697 122.943 121.223 0.039 0.000 2.485 82 L HA 0.090 4.431 4.340 0.002 0.000 0.275 82 L C -0.060 176.801 176.870 -0.015 0.000 1.207 82 L CA -0.493 54.360 54.840 0.021 0.000 0.855 82 L CB 0.233 42.293 42.059 0.003 0.000 1.114 82 L HN 0.423 nan 8.230 nan 0.000 0.485 83 L N 2.209 123.413 121.223 -0.031 0.000 2.371 83 L HA 0.213 4.554 4.340 0.002 0.000 0.272 83 L C 0.815 177.599 176.870 -0.144 0.000 1.124 83 L CA 0.237 55.043 54.840 -0.056 0.000 0.816 83 L CB 1.419 43.459 42.059 -0.031 0.000 1.129 83 L HN 0.697 nan 8.230 nan 0.000 0.448 84 T N 0.211 114.688 114.554 -0.127 0.000 2.856 84 T HA 0.095 4.446 4.350 0.002 0.000 0.306 84 T C 1.365 175.950 174.700 -0.192 0.000 1.062 84 T CA -0.348 61.656 62.100 -0.161 0.000 1.083 84 T CB 0.376 69.176 68.868 -0.113 0.000 0.984 84 T HN 0.597 nan 8.240 nan 0.000 0.542 85 L N 0.521 121.612 121.223 -0.219 0.000 2.043 85 L HA -0.113 4.228 4.340 0.002 0.000 0.212 85 L C 2.949 179.726 176.870 -0.155 0.000 1.075 85 L CA 2.287 57.002 54.840 -0.208 0.000 0.752 85 L CB -0.525 41.414 42.059 -0.201 0.000 0.891 85 L HN 1.033 nan 8.230 nan 0.000 0.432 86 E N -0.209 119.913 120.200 -0.131 0.000 2.085 86 E HA -0.292 4.058 4.350 0.002 0.000 0.194 86 E C 1.918 178.452 176.600 -0.111 0.000 0.994 86 E CA 1.798 58.132 56.400 -0.109 0.000 0.801 86 E CB -0.127 29.520 29.700 -0.089 0.000 0.743 86 E HN 0.597 nan 8.360 nan 0.000 0.453 87 E N 0.235 120.367 120.200 -0.113 0.000 2.077 87 E HA -0.191 4.159 4.350 0.002 0.000 0.193 87 E C 2.117 178.617 176.600 -0.166 0.000 0.989 87 E CA 0.991 57.319 56.400 -0.121 0.000 0.800 87 E CB -0.198 29.444 29.700 -0.098 0.000 0.746 87 E HN 0.432 nan 8.360 nan 0.000 0.452 88 A N 0.820 123.542 122.820 -0.164 0.000 1.902 88 A HA -0.209 4.112 4.320 0.002 0.000 0.217 88 A C 2.434 179.925 177.584 -0.154 0.000 1.181 88 A CA 1.298 53.232 52.037 -0.171 0.000 0.623 88 A CB -0.933 17.982 19.000 -0.142 0.000 0.818 88 A HN 0.379 nan 8.150 nan 0.000 0.443 89 C N -0.746 118.475 119.300 -0.132 0.000 2.413 89 C HA -0.106 4.355 4.460 0.002 0.000 0.276 89 C C 2.749 177.663 174.990 -0.126 0.000 1.248 89 C CA 1.204 60.153 59.018 -0.115 0.000 1.742 89 C CB -1.089 26.585 27.740 -0.110 0.000 2.017 89 C HN 0.597 nan 8.230 nan 0.000 0.481 90 Q N 0.323 120.046 119.800 -0.129 0.000 2.369 90 Q HA 0.088 4.428 4.340 0.002 0.000 0.206 90 Q C 1.897 177.817 176.000 -0.134 0.000 0.963 90 Q CA 0.896 56.631 55.803 -0.113 0.000 0.894 90 Q CB -0.412 28.272 28.738 -0.090 0.000 0.965 90 Q HN 0.688 nan 8.270 nan 0.000 0.475 91 L N 0.355 121.451 121.223 -0.213 0.000 2.554 91 L HA 0.032 4.373 4.340 0.002 0.000 0.226 91 L C 0.384 177.138 176.870 -0.193 0.000 1.137 91 L CA 0.144 54.806 54.840 -0.296 0.000 0.863 91 L CB -0.033 41.751 42.059 -0.457 0.000 0.985 91 L HN -0.060 nan 8.230 nan 0.000 0.451 92 T N 2.749 117.209 114.554 -0.157 0.000 2.799 92 T HA 0.147 4.498 4.350 0.002 0.000 0.296 92 T C -2.246 172.317 174.700 -0.228 0.000 0.947 92 T CA -1.053 60.958 62.100 -0.148 0.000 1.141 92 T CB 0.570 69.366 68.868 -0.120 0.000 0.891 92 T HN -0.035 nan 8.240 nan 0.000 0.533 93 P HA 0.156 nan 4.420 nan 0.000 0.269 93 P C -2.104 174.926 177.300 -0.449 0.000 1.209 93 P CA -1.644 61.239 63.100 -0.363 0.000 0.776 93 P CB 0.301 31.923 31.700 -0.130 0.000 0.876 94 P HA -0.170 nan 4.420 nan 0.000 0.217 94 P C 0.852 177.780 177.300 -0.620 0.000 1.148 94 P CA 1.797 64.502 63.100 -0.658 0.000 0.834 94 P CB -0.182 31.065 31.700 -0.755 0.000 0.783 95 H N -2.844 116.128 119.070 -0.163 0.000 2.592 95 H HA 0.240 4.797 4.556 0.001 0.000 0.279 95 H C 0.447 175.719 175.328 -0.092 0.000 1.089 95 H CA -0.257 55.732 56.048 -0.098 0.000 1.150 95 H CB 0.083 29.805 29.762 -0.067 0.000 1.575 95 H HN 0.042 nan 8.280 nan 0.000 0.547 96 S N 1.551 117.220 115.700 -0.051 0.000 2.599 96 S HA 0.092 4.563 4.470 0.002 0.000 0.303 96 S C 0.760 175.335 174.600 -0.041 0.000 1.267 96 S CA -0.306 57.856 58.200 -0.063 0.000 1.055 96 S CB 0.107 63.261 63.200 -0.077 0.000 0.790 96 S HN 0.515 nan 8.310 nan 0.000 0.500 97 A N 5.553 128.332 122.820 -0.069 0.000 2.566 97 A HA 0.194 4.515 4.320 0.002 0.000 0.245 97 A C 0.757 178.340 177.584 -0.001 0.000 1.056 97 A CA 0.067 52.084 52.037 -0.033 0.000 0.757 97 A CB -0.151 18.810 19.000 -0.065 0.000 0.979 97 A HN 0.942 nan 8.150 nan 0.000 0.508 98 R N 2.412 122.906 120.500 -0.009 0.000 2.784 98 R HA 0.337 4.678 4.340 0.002 0.000 0.266 98 R C 0.331 176.560 176.300 -0.117 0.000 1.044 98 R CA 0.304 56.370 56.100 -0.056 0.000 1.151 98 R CB 0.309 30.577 30.300 -0.054 0.000 1.037 98 R HN 0.527 nan 8.270 nan 0.000 0.478 99 S N -0.207 115.313 115.700 -0.300 0.000 2.580 99 S HA 0.037 4.508 4.470 0.002 0.000 0.274 99 S C 0.891 175.269 174.600 -0.370 0.000 1.329 99 S CA -0.632 57.314 58.200 -0.424 0.000 1.036 99 S CB 1.086 63.630 63.200 -1.093 0.000 0.919 99 S HN 0.783 nan 8.310 nan 0.000 0.515 100 K N 2.661 122.863 120.400 -0.330 0.000 2.362 100 K HA -0.062 4.259 4.320 0.002 0.000 0.200 100 K C -0.197 176.038 176.600 -0.608 0.000 1.046 100 K CA 1.185 57.192 56.287 -0.467 0.000 0.952 100 K CB -0.088 32.049 32.500 -0.605 0.000 0.753 100 K HN 0.800 nan 8.250 nan 0.000 0.466 101 Y N -0.132 119.908 120.300 -0.433 0.000 2.801 101 Y HA 0.251 4.802 4.550 0.002 0.000 0.318 101 Y C 0.881 176.606 175.900 -0.291 0.000 1.073 101 Y CA 0.003 57.866 58.100 -0.395 0.000 1.360 101 Y CB 0.845 38.921 38.460 -0.640 0.000 1.220 101 Y HN 0.183 nan 8.280 nan 0.000 0.536 102 G N 0.625 109.321 108.800 -0.173 0.000 2.149 102 G HA2 -0.277 3.684 3.960 0.002 0.000 0.235 102 G HA3 -0.277 3.684 3.960 0.002 0.000 0.235 102 G C -0.364 174.600 174.900 0.107 0.000 1.018 102 G CA 0.233 45.319 45.100 -0.024 0.000 0.728 102 G HN 0.469 nan 8.290 nan 0.000 0.508 103 F N -2.309 117.635 119.950 -0.011 0.000 2.668 103 F HA 0.848 5.376 4.527 0.001 0.000 0.309 103 F C 0.304 176.103 175.800 -0.003 0.000 1.117 103 F CA -0.947 57.049 58.000 -0.006 0.000 0.951 103 F CB 0.639 39.638 39.000 -0.002 0.000 1.323 103 F HN 0.488 nan 8.300 nan 0.000 0.451 104 G N -0.135 108.798 108.800 0.221 0.000 3.209 104 G HA2 0.572 4.533 3.960 0.002 0.000 0.236 104 G HA3 0.572 4.533 3.960 0.002 0.000 0.236 104 G C 0.260 175.247 174.900 0.146 0.000 1.329 104 G CA -0.590 44.573 45.100 0.105 0.000 1.015 104 G HN 1.138 nan 8.290 nan 0.000 0.571 105 A N -0.545 122.297 122.820 0.037 0.000 1.933 105 A HA -0.004 4.317 4.320 0.002 0.000 0.218 105 A C 2.144 179.692 177.584 -0.060 0.000 1.175 105 A CA 2.179 54.201 52.037 -0.024 0.000 0.628 105 A CB -0.491 18.445 19.000 -0.107 0.000 0.814 105 A HN 0.554 nan 8.150 nan 0.000 0.444 106 K N -0.426 119.936 120.400 -0.063 0.000 2.063 106 K HA -0.220 4.101 4.320 0.002 0.000 0.208 106 K C 1.820 178.396 176.600 -0.040 0.000 1.048 106 K CA 1.883 58.126 56.287 -0.073 0.000 0.928 106 K CB -0.115 32.351 32.500 -0.057 0.000 0.713 106 K HN 0.444 nan 8.250 nan 0.000 0.442 107 E N 0.059 120.267 120.200 0.013 0.000 2.152 107 E HA -0.105 4.246 4.350 0.002 0.000 0.192 107 E C 1.852 178.416 176.600 -0.060 0.000 0.983 107 E CA 0.634 57.033 56.400 -0.002 0.000 0.818 107 E CB 0.020 29.760 29.700 0.066 0.000 0.758 107 E HN 0.053 nan 8.360 nan 0.000 0.467 108 V N 0.835 120.740 119.914 -0.015 0.000 2.270 108 V HA -0.249 3.872 4.120 0.002 0.000 0.245 108 V C 2.083 178.124 176.094 -0.089 0.000 1.043 108 V CA 1.913 64.178 62.300 -0.058 0.000 1.014 108 V CB -0.336 31.504 31.823 0.028 0.000 0.645 108 V HN 0.201 nan 8.190 nan 0.000 0.447 109 R N 0.802 121.246 120.500 -0.093 0.000 2.148 109 R HA -0.085 4.256 4.340 0.002 0.000 0.227 109 R C 2.096 178.341 176.300 -0.093 0.000 1.103 109 R CA 1.517 57.551 56.100 -0.110 0.000 0.983 109 R CB -0.371 29.840 30.300 -0.149 0.000 0.874 109 R HN 0.657 nan 8.270 nan 0.000 0.451 110 S N 0.318 115.967 115.700 -0.084 0.000 2.597 110 S HA 0.150 4.621 4.470 0.002 0.000 0.224 110 S C 0.717 175.270 174.600 -0.078 0.000 0.955 110 S CA -0.404 57.753 58.200 -0.072 0.000 0.933 110 S CB -0.202 62.962 63.200 -0.060 0.000 0.788 110 S HN 0.298 nan 8.310 nan 0.000 0.488 111 L N 1.797 122.963 121.223 -0.096 0.000 3.742 111 L HA -0.189 4.152 4.340 0.002 0.000 0.431 111 L C 0.722 177.525 176.870 -0.111 0.000 1.220 111 L CA 0.330 55.104 54.840 -0.110 0.000 0.863 111 L CB -2.884 39.119 42.059 -0.093 0.000 1.751 111 L HN 0.654 nan 8.230 nan 0.000 0.922 112 S N -0.553 115.074 115.700 -0.121 0.000 2.573 112 S HA 0.379 4.850 4.470 0.002 0.000 0.277 112 S C 1.628 176.146 174.600 -0.136 0.000 1.346 112 S CA 0.016 58.151 58.200 -0.108 0.000 1.034 112 S CB 1.729 64.875 63.200 -0.090 0.000 0.879 112 S HN 0.395 nan 8.310 nan 0.000 0.528 113 G N 2.080 110.822 108.800 -0.097 0.000 2.446 113 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 113 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 113 G C 1.453 176.287 174.900 -0.110 0.000 1.168 113 G CA 0.925 45.971 45.100 -0.089 0.000 0.771 113 G HN 0.853 nan 8.290 nan 0.000 0.551 114 R N 0.545 120.982 120.500 -0.105 0.000 2.083 114 R HA -0.009 4.332 4.340 0.002 0.000 0.237 114 R C 2.882 178.995 176.300 -0.312 0.000 1.137 114 R CA 1.670 57.712 56.100 -0.095 0.000 0.951 114 R CB -0.440 29.861 30.300 0.001 0.000 0.851 114 R HN 0.294 nan 8.270 nan 0.000 0.434 115 A N 0.151 122.601 122.820 -0.618 0.000 1.845 115 A HA -0.130 4.191 4.320 0.002 0.000 0.215 115 A C 2.300 179.521 177.584 -0.605 0.000 1.195 115 A CA 1.792 53.085 52.037 -1.241 0.000 0.616 115 A CB -0.817 17.628 19.000 -0.924 0.000 0.832 115 A HN 0.232 nan 8.150 nan 0.000 0.443 116 V N 1.056 120.769 119.914 -0.335 0.000 2.287 116 V HA -0.283 3.838 4.120 0.002 0.000 0.248 116 V C 2.363 178.375 176.094 -0.136 0.000 1.053 116 V CA 2.222 64.404 62.300 -0.198 0.000 1.027 116 V CB -1.046 30.687 31.823 -0.150 0.000 0.646 116 V HN 0.554 nan 8.190 nan 0.000 0.447 117 N N -0.344 118.290 118.700 -0.110 0.000 2.120 117 N HA -0.202 4.539 4.740 0.002 0.000 0.188 117 N C 1.854 177.355 175.510 -0.014 0.000 1.024 117 N CA 1.949 54.970 53.050 -0.049 0.000 0.852 117 N CB -0.529 37.945 38.487 -0.023 0.000 1.003 117 N HN 0.714 nan 8.380 nan 0.000 0.424 118 H N 0.691 119.709 119.070 -0.085 0.000 2.357 118 H HA 0.122 4.679 4.556 0.002 0.000 0.301 118 H C 2.029 177.351 175.328 -0.009 0.000 1.082 118 H CA 1.372 57.409 56.048 -0.018 0.000 1.342 118 H CB -0.255 29.605 29.762 0.164 0.000 1.389 118 H HN 0.133 nan 8.280 nan 0.000 0.511 119 I N 0.295 120.825 120.570 -0.067 0.000 2.361 119 I HA -0.231 3.940 4.170 0.002 0.000 0.251 119 I C 2.341 178.422 176.117 -0.059 0.000 1.133 119 I CA 1.212 62.472 61.300 -0.068 0.000 1.413 119 I CB -0.234 37.752 38.000 -0.024 0.000 1.073 119 I HN 0.236 nan 8.210 nan 0.000 0.424 120 K N 0.641 121.004 120.400 -0.063 0.000 2.097 120 K HA -0.150 4.171 4.320 0.002 0.000 0.206 120 K C 2.336 178.944 176.600 0.014 0.000 1.049 120 K CA 1.867 58.148 56.287 -0.011 0.000 0.933 120 K CB -0.178 32.303 32.500 -0.031 0.000 0.717 120 K HN 0.420 nan 8.250 nan 0.000 0.442 121 S N 0.169 115.824 115.700 -0.076 0.000 2.436 121 S HA -0.039 4.432 4.470 0.002 0.000 0.228 121 S C 2.066 176.584 174.600 -0.136 0.000 1.014 121 S CA 0.519 58.663 58.200 -0.094 0.000 0.950 121 S CB -0.198 62.934 63.200 -0.113 0.000 0.784 121 S HN -0.017 nan 8.310 nan 0.000 0.504 122 V N 0.861 120.647 119.914 -0.214 0.000 2.379 122 V HA -0.086 4.035 4.120 0.002 0.000 0.245 122 V C 2.218 178.304 176.094 -0.014 0.000 1.044 122 V CA 1.651 63.849 62.300 -0.169 0.000 1.036 122 V CB -0.929 30.760 31.823 -0.222 0.000 0.664 122 V HN 0.714 nan 8.190 nan 0.000 0.453 123 W N 1.431 122.657 121.300 -0.124 0.000 2.355 123 W HA -0.234 4.427 4.660 0.002 0.000 0.309 123 W C 2.525 179.005 176.519 -0.066 0.000 1.206 123 W CA 2.312 59.610 57.345 -0.078 0.000 1.284 123 W CB -0.168 29.253 29.460 -0.064 0.000 1.145 123 W HN 0.230 nan 8.180 nan 0.000 0.502 124 K N 0.586 121.032 120.400 0.076 0.000 2.074 124 K HA -0.291 4.030 4.320 0.002 0.000 0.209 124 K C 1.721 178.256 176.600 -0.107 0.000 1.048 124 K CA 2.369 58.643 56.287 -0.022 0.000 0.926 124 K CB -0.612 31.902 32.500 0.024 0.000 0.713 124 K HN 0.053 nan 8.250 nan 0.000 0.444 125 D N 0.107 120.445 120.400 -0.102 0.000 2.178 125 D HA -0.121 4.520 4.640 0.002 0.000 0.202 125 D C 1.970 178.179 176.300 -0.151 0.000 0.974 125 D CA 0.752 54.688 54.000 -0.107 0.000 0.841 125 D CB 0.079 40.825 40.800 -0.091 0.000 0.953 125 D HN 0.230 nan 8.370 nan 0.000 0.478 126 L N -0.085 121.005 121.223 -0.221 0.000 2.046 126 L HA -0.140 4.201 4.340 0.002 0.000 0.208 126 L C 2.371 179.051 176.870 -0.317 0.000 1.077 126 L CA 0.781 55.442 54.840 -0.298 0.000 0.747 126 L CB -0.292 41.503 42.059 -0.440 0.000 0.896 126 L HN 0.224 nan 8.230 nan 0.000 0.432 127 L N -0.966 120.038 121.223 -0.364 0.000 2.217 127 L HA -0.153 4.188 4.340 0.002 0.000 0.211 127 L C 2.395 179.177 176.870 -0.147 0.000 1.107 127 L CA 0.954 55.628 54.840 -0.276 0.000 0.783 127 L CB -0.313 41.585 42.059 -0.269 0.000 0.919 127 L HN 0.329 nan 8.230 nan 0.000 0.442 128 E N -0.517 119.609 120.200 -0.124 0.000 2.307 128 E HA -0.091 4.260 4.350 0.002 0.000 0.195 128 E C -0.026 176.536 176.600 -0.062 0.000 0.975 128 E CA 0.130 56.484 56.400 -0.075 0.000 0.878 128 E CB 0.657 30.321 29.700 -0.060 0.000 0.845 128 E HN 0.158 nan 8.360 nan 0.000 0.488 129 D N 0.250 120.604 120.400 -0.078 0.000 2.469 129 D HA 0.141 4.782 4.640 0.002 0.000 0.251 129 D C -2.260 173.996 176.300 -0.073 0.000 1.173 129 D CA -2.286 51.677 54.000 -0.062 0.000 0.882 129 D CB 1.851 42.617 40.800 -0.057 0.000 1.129 129 D HN -0.087 nan 8.370 nan 0.000 0.549 130 P HA 0.105 nan 4.420 nan 0.000 0.268 130 P C 0.532 177.782 177.300 -0.082 0.000 1.329 130 P CA 0.250 63.313 63.100 -0.062 0.000 0.899 130 P CB 1.096 32.818 31.700 0.037 0.000 1.378 131 Q N -0.151 119.616 119.800 -0.055 0.000 2.606 131 Q HA 0.150 4.491 4.340 0.002 0.000 0.215 131 Q C 0.306 176.287 176.000 -0.033 0.000 0.908 131 Q CA 1.061 56.840 55.803 -0.039 0.000 0.908 131 Q CB -0.516 28.211 28.738 -0.018 0.000 1.120 131 Q HN -0.108 nan 8.270 nan 0.000 0.628 132 T N 4.152 118.691 114.554 -0.026 0.000 2.829 132 T HA 0.191 4.542 4.350 0.002 0.000 0.293 132 T C -2.550 172.146 174.700 -0.008 0.000 0.970 132 T CA -0.788 61.308 62.100 -0.007 0.000 1.168 132 T CB 0.675 69.541 68.868 -0.004 0.000 0.911 132 T HN 0.143 nan 8.240 nan 0.000 0.535 133 P HA 0.119 nan 4.420 nan 0.000 0.264 133 P C -0.253 177.054 177.300 0.012 0.000 1.183 133 P CA 0.016 63.129 63.100 0.021 0.000 0.763 133 P CB 0.295 32.049 31.700 0.090 0.000 0.807 134 I N 6.165 126.724 120.570 -0.018 0.000 2.342 134 I HA 0.220 4.391 4.170 0.002 0.000 0.291 134 I C -1.682 174.443 176.117 0.013 0.000 1.010 134 I CA -2.412 58.884 61.300 -0.006 0.000 1.308 134 I CB 1.095 39.076 38.000 -0.033 0.000 1.400 134 I HN 0.212 nan 8.210 nan 0.000 0.488 135 P HA 0.101 nan 4.420 nan 0.000 0.269 135 P C -0.577 176.754 177.300 0.052 0.000 1.209 135 P CA -0.109 63.056 63.100 0.108 0.000 0.776 135 P CB 0.650 32.365 31.700 0.025 0.000 0.876 136 T N -1.400 113.200 114.554 0.076 0.000 2.930 136 T HA 0.564 4.915 4.350 0.002 0.000 0.290 136 T C -0.322 174.348 174.700 -0.051 0.000 1.052 136 T CA -0.673 61.405 62.100 -0.037 0.000 1.017 136 T CB 1.067 69.901 68.868 -0.057 0.000 1.137 136 T HN 0.235 nan 8.240 nan 0.000 0.511 137 T N 1.719 116.079 114.554 -0.323 0.000 2.824 137 T HA 0.588 4.939 4.350 0.002 0.000 0.280 137 T C -0.487 174.034 174.700 -0.299 0.000 0.995 137 T CA -0.610 61.291 62.100 -0.332 0.000 1.009 137 T CB 0.869 69.401 68.868 -0.559 0.000 0.955 137 T HN 0.722 nan 8.240 nan 0.000 0.452 138 I N 4.065 124.592 120.570 -0.072 0.000 2.354 138 I HA 0.526 4.697 4.170 0.002 0.000 0.292 138 I C -0.961 175.206 176.117 0.082 0.000 0.989 138 I CA -0.764 60.554 61.300 0.030 0.000 1.188 138 I CB 0.599 38.641 38.000 0.069 0.000 1.342 138 I HN 0.398 nan 8.210 nan 0.000 0.457 139 M N 6.487 126.175 119.600 0.147 0.000 2.518 139 M HA 0.473 4.954 4.480 0.002 0.000 0.300 139 M C -0.508 175.866 176.300 0.124 0.000 1.175 139 M CA -0.600 54.791 55.300 0.152 0.000 0.890 139 M CB 1.879 34.616 32.600 0.229 0.000 1.710 139 M HN 0.618 nan 8.290 nan 0.000 0.453 140 A N 2.655 125.529 122.820 0.091 0.000 2.354 140 A HA 0.398 4.719 4.320 0.002 0.000 0.281 140 A C 0.027 177.657 177.584 0.077 0.000 1.174 140 A CA -0.323 51.760 52.037 0.076 0.000 0.828 140 A CB 0.102 19.135 19.000 0.056 0.000 1.099 140 A HN 0.783 nan 8.150 nan 0.000 0.516 141 K N 1.949 122.397 120.400 0.080 0.000 2.401 141 K HA 0.062 4.383 4.320 0.002 0.000 0.278 141 K C -0.472 176.152 176.600 0.040 0.000 1.018 141 K CA 0.276 56.599 56.287 0.061 0.000 0.981 141 K CB 0.287 32.830 32.500 0.071 0.000 0.933 141 K HN 0.796 nan 8.250 nan 0.000 0.477 142 N N 3.041 121.739 118.700 -0.003 0.000 2.500 142 N HA 0.095 4.836 4.740 0.002 0.000 0.236 142 N C -1.293 174.122 175.510 -0.157 0.000 1.022 142 N CA -0.269 52.744 53.050 -0.061 0.000 0.935 142 N CB 0.913 39.363 38.487 -0.062 0.000 1.147 142 N HN 0.396 nan 8.380 nan 0.000 0.512 143 E N 0.753 120.842 120.200 -0.185 0.000 2.312 143 E HA 0.466 4.817 4.350 0.002 0.000 0.267 143 E C -0.913 175.277 176.600 -0.683 0.000 0.894 143 E CA -0.984 55.176 56.400 -0.400 0.000 0.773 143 E CB 2.502 32.007 29.700 -0.325 0.000 1.241 143 E HN 0.069 nan 8.360 nan 0.000 0.432 144 V N 2.860 122.218 119.914 -0.927 0.000 2.472 144 V HA 0.504 4.625 4.120 0.002 0.000 0.290 144 V C -0.874 174.510 176.094 -1.182 0.000 1.037 144 V CA -0.265 61.482 62.300 -0.922 0.000 0.908 144 V CB 0.353 31.750 31.823 -0.710 0.000 0.985 144 V HN 0.506 nan 8.190 nan 0.000 0.454 145 F N 1.987 121.548 119.950 -0.649 0.000 2.664 145 F HA 0.562 5.090 4.527 0.001 0.000 0.317 145 F C 0.051 175.597 175.800 -0.422 0.000 1.108 145 F CA -0.728 56.964 58.000 -0.514 0.000 0.957 145 F CB 1.254 39.949 39.000 -0.508 0.000 1.365 145 F HN 0.488 nan 8.300 nan 0.000 0.475 146 C N 2.677 122.032 119.300 0.092 0.000 2.401 146 C HA 0.759 5.220 4.460 0.002 0.000 0.365 146 C C 0.168 175.353 174.990 0.325 0.000 1.250 146 C CA -0.697 58.423 59.018 0.169 0.000 2.131 146 C CB -0.054 27.756 27.740 0.117 0.000 2.445 146 C HN 0.689 nan 8.230 nan 0.000 0.550 147 V N 3.462 123.602 119.914 0.376 0.000 2.872 147 V HA 0.312 4.432 4.120 0.002 0.000 0.307 147 V C -0.040 176.146 176.094 0.152 0.000 1.072 147 V CA 0.320 62.796 62.300 0.294 0.000 1.148 147 V CB 0.922 32.838 31.823 0.156 0.000 0.954 147 V HN 0.893 nan 8.190 nan 0.000 0.490 148 D N 4.833 125.288 120.400 0.092 0.000 2.375 148 D HA 0.446 5.087 4.640 0.002 0.000 0.259 148 D C -1.559 174.746 176.300 0.008 0.000 1.235 148 D CA -1.999 52.026 54.000 0.042 0.000 0.924 148 D CB 2.013 42.831 40.800 0.029 0.000 1.143 148 D HN 0.420 nan 8.370 nan 0.000 0.529 149 P HA -0.090 nan 4.420 nan 0.000 0.220 149 P C 1.186 178.476 177.300 -0.016 0.000 1.148 149 P CA 0.551 63.643 63.100 -0.013 0.000 0.803 149 P CB 0.339 32.031 31.700 -0.013 0.000 0.782 150 A N 0.774 123.587 122.820 -0.011 0.000 1.940 150 A HA -0.148 4.173 4.320 0.002 0.000 0.219 150 A C 1.967 179.540 177.584 -0.019 0.000 1.176 150 A CA 1.468 53.496 52.037 -0.014 0.000 0.631 150 A CB -0.915 18.078 19.000 -0.012 0.000 0.814 150 A HN 0.177 nan 8.150 nan 0.000 0.446 151 K N -1.352 119.036 120.400 -0.020 0.000 2.681 151 K HA 0.333 4.654 4.320 0.002 0.000 0.211 151 K C 0.517 177.096 176.600 -0.036 0.000 1.075 151 K CA 0.351 56.621 56.287 -0.027 0.000 1.141 151 K CB -0.011 32.472 32.500 -0.029 0.000 0.896 151 K HN 0.616 nan 8.250 nan 0.000 0.470 152 G N 0.340 109.118 108.800 -0.036 0.000 2.132 152 G HA2 -0.250 3.711 3.960 0.002 0.000 0.228 152 G HA3 -0.250 3.711 3.960 0.002 0.000 0.228 152 G C 0.614 175.475 174.900 -0.065 0.000 1.000 152 G CA 0.082 45.154 45.100 -0.046 0.000 0.693 152 G HN 0.644 nan 8.290 nan 0.000 0.515 153 G N -0.241 108.522 108.800 -0.062 0.000 3.031 153 G HA2 -0.276 3.685 3.960 0.002 0.000 0.289 153 G HA3 -0.276 3.685 3.960 0.002 0.000 0.289 153 G C 0.241 175.048 174.900 -0.156 0.000 1.393 153 G CA 0.908 45.950 45.100 -0.096 0.000 1.010 153 G HN 1.194 nan 8.290 nan 0.000 0.579 154 K N 1.600 121.842 120.400 -0.265 0.000 2.206 154 K HA 0.454 4.775 4.320 0.002 0.000 0.264 154 K C -0.238 176.242 176.600 -0.201 0.000 0.967 154 K CA -0.654 55.355 56.287 -0.463 0.000 0.844 154 K CB 1.857 33.909 32.500 -0.747 0.000 1.099 154 K HN 0.429 nan 8.250 nan 0.000 0.441 155 K N 3.363 123.718 120.400 -0.075 0.000 2.326 155 K HA 0.158 4.479 4.320 0.002 0.000 0.275 155 K C -2.168 174.436 176.600 0.006 0.000 1.018 155 K CA -1.503 54.742 56.287 -0.070 0.000 0.962 155 K CB 0.093 32.459 32.500 -0.223 0.000 0.953 155 K HN 0.336 nan 8.250 nan 0.000 0.475 156 P HA 0.052 nan 4.420 nan 0.000 0.277 156 P C -0.832 176.509 177.300 0.069 0.000 1.240 156 P CA -0.511 62.605 63.100 0.027 0.000 0.798 156 P CB 0.703 32.403 31.700 -0.001 0.000 0.979 157 A N 3.407 126.281 122.820 0.090 0.000 2.561 157 A HA 0.022 4.343 4.320 0.002 0.000 0.234 157 A C 0.679 178.318 177.584 0.092 0.000 1.055 157 A CA 0.107 52.210 52.037 0.110 0.000 0.756 157 A CB -0.407 18.645 19.000 0.087 0.000 0.986 157 A HN 0.454 nan 8.150 nan 0.000 0.505 158 R N 0.642 121.213 120.500 0.118 0.000 2.679 158 R HA 0.415 4.756 4.340 0.002 0.000 0.269 158 R C -0.785 175.577 176.300 0.103 0.000 1.076 158 R CA -0.214 55.954 56.100 0.113 0.000 1.160 158 R CB 0.379 30.759 30.300 0.134 0.000 1.054 158 R HN 0.652 nan 8.270 nan 0.000 0.507 159 L N 2.977 124.263 121.223 0.106 0.000 2.296 159 L HA 0.470 4.811 4.340 0.002 0.000 0.286 159 L C -0.318 176.637 176.870 0.142 0.000 1.023 159 L CA -0.768 54.136 54.840 0.107 0.000 0.812 159 L CB 1.467 43.571 42.059 0.076 0.000 1.223 159 L HN 0.470 nan 8.230 nan 0.000 0.421 160 I N 3.731 124.400 120.570 0.165 0.000 2.354 160 I HA 0.421 4.592 4.170 0.002 0.000 0.292 160 I C -0.743 175.536 176.117 0.270 0.000 0.989 160 I CA -0.292 61.139 61.300 0.219 0.000 1.188 160 I CB 1.556 39.682 38.000 0.211 0.000 1.342 160 I HN 0.221 nan 8.210 nan 0.000 0.457 161 V N 9.182 129.248 119.914 0.253 0.000 2.378 161 V HA 0.493 4.614 4.120 0.002 0.000 0.288 161 V C -0.988 175.251 176.094 0.242 0.000 1.016 161 V CA -0.507 61.901 62.300 0.178 0.000 0.840 161 V CB 0.815 32.726 31.823 0.146 0.000 0.994 161 V HN 0.670 nan 8.190 nan 0.000 0.431 162 Y N 4.782 125.134 120.300 0.087 0.000 2.562 162 Y HA 0.905 5.456 4.550 0.002 0.000 0.345 162 Y C -3.110 172.837 175.900 0.079 0.000 1.045 162 Y CA -2.918 55.233 58.100 0.085 0.000 1.028 162 Y CB 1.926 40.430 38.460 0.074 0.000 1.297 162 Y HN 0.407 nan 8.280 nan 0.000 0.463 163 P HA 0.162 nan 4.420 nan 0.000 0.282 163 P C -0.968 176.447 177.300 0.191 0.000 1.287 163 P CA -0.208 62.960 63.100 0.112 0.000 0.792 163 P CB 1.206 32.977 31.700 0.118 0.000 1.163 164 D N -1.031 119.454 120.400 0.141 0.000 2.382 164 D HA -0.027 4.614 4.640 0.002 0.000 0.240 164 D C 1.371 177.782 176.300 0.185 0.000 1.146 164 D CA -0.319 53.780 54.000 0.164 0.000 0.897 164 D CB 0.265 41.179 40.800 0.191 0.000 1.197 164 D HN 0.082 nan 8.370 nan 0.000 0.432 165 L N 3.729 125.043 121.223 0.152 0.000 2.064 165 L HA -0.101 4.240 4.340 0.002 0.000 0.216 165 L C 2.040 179.042 176.870 0.220 0.000 1.077 165 L CA 2.665 57.595 54.840 0.150 0.000 0.766 165 L CB -1.162 40.950 42.059 0.088 0.000 0.890 165 L HN 0.686 nan 8.230 nan 0.000 0.435 166 G N -1.379 107.597 108.800 0.294 0.000 2.446 166 G HA2 -0.224 3.736 3.960 0.002 0.000 0.217 166 G HA3 -0.224 3.736 3.960 0.002 0.000 0.217 166 G C 1.535 176.551 174.900 0.194 0.000 1.168 166 G CA 1.189 46.496 45.100 0.346 0.000 0.771 166 G HN 0.378 nan 8.290 nan 0.000 0.551 167 V N 0.843 120.856 119.914 0.166 0.000 2.358 167 V HA -0.159 3.962 4.120 0.002 0.000 0.246 167 V C 2.902 179.080 176.094 0.139 0.000 1.047 167 V CA 1.888 64.263 62.300 0.125 0.000 1.035 167 V CB -0.486 31.395 31.823 0.097 0.000 0.658 167 V HN 0.335 nan 8.190 nan 0.000 0.452 168 R N -0.135 120.454 120.500 0.148 0.000 2.096 168 R HA -0.120 4.221 4.340 0.002 0.000 0.235 168 R C 2.219 178.583 176.300 0.106 0.000 1.127 168 R CA 1.434 57.614 56.100 0.133 0.000 0.968 168 R CB -0.647 29.725 30.300 0.119 0.000 0.861 168 R HN 0.443 nan 8.270 nan 0.000 0.440 169 V N 0.455 120.430 119.914 0.102 0.000 2.358 169 V HA -0.282 3.839 4.120 0.002 0.000 0.246 169 V C 2.513 178.648 176.094 0.068 0.000 1.047 169 V CA 1.533 63.868 62.300 0.058 0.000 1.035 169 V CB -0.495 31.357 31.823 0.050 0.000 0.658 169 V HN 0.433 nan 8.190 nan 0.000 0.452 170 C N -0.003 119.382 119.300 0.142 0.000 2.425 170 C HA -0.131 4.329 4.460 0.002 0.000 0.277 170 C C 2.677 177.851 174.990 0.306 0.000 1.280 170 C CA 0.859 60.043 59.018 0.276 0.000 1.744 170 C CB -0.992 26.970 27.740 0.370 0.000 1.989 170 C HN 0.626 nan 8.230 nan 0.000 0.491 171 E N 0.896 121.227 120.200 0.218 0.000 2.085 171 E HA -0.242 4.109 4.350 0.002 0.000 0.194 171 E C 2.134 178.848 176.600 0.190 0.000 0.994 171 E CA 1.254 57.787 56.400 0.222 0.000 0.801 171 E CB -0.170 29.668 29.700 0.229 0.000 0.743 171 E HN 0.634 nan 8.360 nan 0.000 0.453 172 K N 0.321 120.801 120.400 0.132 0.000 2.057 172 K HA -0.117 4.204 4.320 0.002 0.000 0.207 172 K C 2.209 178.863 176.600 0.090 0.000 1.049 172 K CA 1.381 57.730 56.287 0.102 0.000 0.931 172 K CB -0.121 32.369 32.500 -0.016 0.000 0.714 172 K HN 0.122 nan 8.250 nan 0.000 0.440 173 M N 0.191 119.806 119.600 0.024 0.000 2.108 173 M HA -0.196 4.285 4.480 0.002 0.000 0.261 173 M C 2.412 178.747 176.300 0.059 0.000 1.066 173 M CA 1.813 57.056 55.300 -0.095 0.000 1.107 173 M CB -0.324 32.008 32.600 -0.448 0.000 1.356 173 M HN 0.240 nan 8.290 nan 0.000 0.406 174 A N -0.518 122.458 122.820 0.260 0.000 1.898 174 A HA 0.038 4.359 4.320 0.002 0.000 0.214 174 A C 1.850 179.528 177.584 0.155 0.000 1.183 174 A CA 1.203 53.434 52.037 0.323 0.000 0.622 174 A CB -0.204 19.018 19.000 0.370 0.000 0.824 174 A HN 0.479 nan 8.150 nan 0.000 0.444 175 L N -3.209 118.083 121.223 0.115 0.000 2.878 175 L HA 0.208 4.549 4.340 0.002 0.000 0.253 175 L C 1.894 178.755 176.870 -0.014 0.000 1.135 175 L CA 0.077 54.915 54.840 -0.002 0.000 0.943 175 L CB 0.050 42.074 42.059 -0.058 0.000 1.307 175 L HN 0.459 nan 8.230 nan 0.000 0.545 176 Y N 1.352 121.633 120.300 -0.031 0.000 2.145 176 Y HA -0.308 4.243 4.550 0.001 0.000 0.286 176 Y C 2.196 178.074 175.900 -0.037 0.000 1.145 176 Y CA 2.171 60.249 58.100 -0.036 0.000 1.148 176 Y CB 0.044 38.489 38.460 -0.025 0.000 0.981 176 Y HN 0.231 nan 8.280 nan 0.000 0.507 177 D N -0.007 120.380 120.400 -0.022 0.000 2.182 177 D HA -0.212 4.429 4.640 0.002 0.000 0.201 177 D C 2.049 178.250 176.300 -0.165 0.000 0.986 177 D CA 1.738 55.685 54.000 -0.090 0.000 0.847 177 D CB -0.338 40.470 40.800 0.013 0.000 0.942 177 D HN 0.517 nan 8.370 nan 0.000 0.467 178 I N 0.145 120.624 120.570 -0.152 0.000 2.226 178 I HA -0.252 3.919 4.170 0.002 0.000 0.245 178 I C 2.423 178.406 176.117 -0.224 0.000 1.100 178 I CA 1.564 62.766 61.300 -0.164 0.000 1.374 178 I CB -0.548 37.343 38.000 -0.182 0.000 1.057 178 I HN 0.182 nan 8.210 nan 0.000 0.413 179 T N -1.708 112.667 114.554 -0.299 0.000 2.929 179 T HA -0.186 4.165 4.350 0.002 0.000 0.271 179 T C 1.722 176.241 174.700 -0.301 0.000 1.085 179 T CA 0.939 62.855 62.100 -0.305 0.000 1.125 179 T CB -0.169 68.502 68.868 -0.329 0.000 0.874 179 T HN 0.262 nan 8.240 nan 0.000 0.494 180 Q N 0.623 120.219 119.800 -0.342 0.000 2.389 180 Q HA 0.228 4.569 4.340 0.002 0.000 0.204 180 Q C 1.704 177.613 176.000 -0.152 0.000 0.944 180 Q CA 0.935 56.594 55.803 -0.241 0.000 0.908 180 Q CB 0.208 28.794 28.738 -0.252 0.000 1.002 180 Q HN 0.643 nan 8.270 nan 0.000 0.493 181 K N -1.091 119.211 120.400 -0.162 0.000 2.493 181 K HA 0.111 4.432 4.320 0.002 0.000 0.201 181 K C 1.617 178.127 176.600 -0.150 0.000 1.355 181 K CA -0.123 56.090 56.287 -0.125 0.000 0.953 181 K CB 0.288 32.737 32.500 -0.086 0.000 1.316 181 K HN -0.074 nan 8.250 nan 0.000 0.522 182 L N 2.462 123.586 121.223 -0.166 0.000 2.027 182 L HA 0.017 4.358 4.340 0.002 0.000 0.206 182 L C -1.359 175.375 176.870 -0.227 0.000 1.074 182 L CA 1.753 56.507 54.840 -0.142 0.000 0.745 182 L CB -0.645 41.372 42.059 -0.070 0.000 0.898 182 L HN -0.036 nan 8.230 nan 0.000 0.433 183 P HA -0.172 nan 4.420 nan 0.000 0.215 183 P C 1.363 178.355 177.300 -0.513 0.000 1.153 183 P CA 1.389 64.128 63.100 -0.601 0.000 0.853 183 P CB 0.003 30.911 31.700 -1.320 0.000 0.788 184 Q N -0.361 119.184 119.800 -0.425 0.000 2.124 184 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 184 Q C 2.277 178.187 176.000 -0.151 0.000 0.977 184 Q CA 1.961 57.641 55.803 -0.205 0.000 0.850 184 Q CB -1.354 27.316 28.738 -0.113 0.000 0.901 184 Q HN 0.184 nan 8.270 nan 0.000 0.429 185 A N 0.284 123.018 122.820 -0.143 0.000 1.902 185 A HA -0.141 4.180 4.320 0.002 0.000 0.217 185 A C 2.242 179.772 177.584 -0.090 0.000 1.181 185 A CA 1.795 53.778 52.037 -0.092 0.000 0.623 185 A CB -0.816 18.140 19.000 -0.073 0.000 0.818 185 A HN 0.340 nan 8.150 nan 0.000 0.443 186 V N -3.009 116.826 119.914 -0.133 0.000 2.725 186 V HA 0.093 4.214 4.120 0.002 0.000 0.247 186 V C 1.816 177.789 176.094 -0.201 0.000 1.058 186 V CA 1.682 63.911 62.300 -0.118 0.000 1.080 186 V CB -0.423 31.341 31.823 -0.098 0.000 0.713 186 V HN 0.679 nan 8.190 nan 0.000 0.465 187 M N -1.272 118.128 119.600 -0.333 0.000 2.268 187 M HA 0.661 5.142 4.480 0.002 0.000 0.355 187 M C 1.166 177.339 176.300 -0.211 0.000 0.938 187 M CA 0.407 55.415 55.300 -0.486 0.000 1.025 187 M CB 0.729 32.655 32.600 -1.124 0.000 1.773 187 M HN 0.414 nan 8.290 nan 0.000 0.613 188 G N 2.540 111.260 108.800 -0.133 0.000 2.685 188 G HA2 -0.459 3.501 3.960 0.002 0.000 0.329 188 G HA3 -0.459 3.501 3.960 0.002 0.000 0.329 188 G C 0.919 175.785 174.900 -0.057 0.000 1.271 188 G CA 1.619 46.683 45.100 -0.059 0.000 1.003 188 G HN 0.918 nan 8.290 nan 0.000 0.549 189 A N -0.626 122.189 122.820 -0.008 0.000 2.168 189 A HA 0.356 4.677 4.320 0.002 0.000 0.215 189 A C 2.544 179.982 177.584 -0.243 0.000 1.152 189 A CA 2.280 54.290 52.037 -0.045 0.000 0.716 189 A CB -0.389 18.696 19.000 0.141 0.000 0.794 189 A HN 1.117 nan 8.150 nan 0.000 0.465 190 S N -1.334 114.322 115.700 -0.075 0.000 2.453 190 S HA -0.034 4.437 4.470 0.002 0.000 0.231 190 S C 0.553 175.104 174.600 -0.082 0.000 1.005 190 S CA 0.073 58.260 58.200 -0.022 0.000 0.949 190 S CB -0.342 62.894 63.200 0.059 0.000 0.774 190 S HN 0.629 nan 8.310 nan 0.000 0.510 191 Y N 3.226 123.352 120.300 -0.290 0.000 2.587 191 Y HA 0.437 4.988 4.550 0.002 0.000 0.344 191 Y C 1.217 176.872 175.900 -0.408 0.000 1.061 191 Y CA -1.330 56.593 58.100 -0.295 0.000 1.370 191 Y CB -0.003 38.298 38.460 -0.264 0.000 1.163 191 Y HN 0.039 nan 8.280 nan 0.000 0.527 192 G N 4.434 112.828 108.800 -0.677 0.000 2.464 192 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 192 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 192 G C 1.039 175.446 174.900 -0.821 0.000 1.138 192 G CA 0.087 44.788 45.100 -0.665 0.000 0.793 192 G HN 0.639 nan 8.290 nan 0.000 0.539 193 F N 1.400 120.770 119.950 -0.968 0.000 2.604 193 F HA 0.023 4.551 4.527 0.002 0.000 0.298 193 F C 2.859 178.454 175.800 -0.343 0.000 1.131 193 F CA 0.977 58.664 58.000 -0.520 0.000 1.457 193 F CB -0.023 38.752 39.000 -0.376 0.000 1.095 193 F HN 0.362 nan 8.300 nan 0.000 0.574 194 Q N -0.806 118.671 119.800 -0.537 0.000 2.432 194 Q HA -0.082 4.259 4.340 0.002 0.000 0.205 194 Q C -0.552 175.338 176.000 -0.182 0.000 0.945 194 Q CA 0.735 56.381 55.803 -0.262 0.000 0.924 194 Q CB -0.286 28.258 28.738 -0.322 0.000 1.016 194 Q HN 0.266 nan 8.270 nan 0.000 0.503 195 Y N 1.948 122.205 120.300 -0.072 0.000 2.342 195 Y HA 0.297 4.848 4.550 0.002 0.000 0.334 195 Y C 0.596 176.216 175.900 -0.467 0.000 1.067 195 Y CA -1.555 56.441 58.100 -0.174 0.000 1.128 195 Y CB 1.477 39.822 38.460 -0.193 0.000 1.200 195 Y HN 0.105 nan 8.280 nan 0.000 0.464 196 S N 2.805 118.202 115.700 -0.505 0.000 2.589 196 S HA 0.175 4.646 4.470 0.002 0.000 0.265 196 S C -1.968 172.328 174.600 -0.506 0.000 1.342 196 S CA -0.955 56.569 58.200 -1.127 0.000 1.005 196 S CB 1.091 63.946 63.200 -0.574 0.000 0.909 196 S HN 0.433 nan 8.310 nan 0.000 0.555 197 P HA -0.122 nan 4.420 nan 0.000 0.215 197 P C 1.671 178.923 177.300 -0.080 0.000 1.157 197 P CA 2.151 65.173 63.100 -0.129 0.000 0.874 197 P CB -0.336 31.360 31.700 -0.007 0.000 0.790 198 A N -0.423 122.339 122.820 -0.097 0.000 1.908 198 A HA -0.291 4.030 4.320 0.002 0.000 0.218 198 A C 2.237 179.763 177.584 -0.097 0.000 1.181 198 A CA 1.876 53.886 52.037 -0.046 0.000 0.627 198 A CB -1.417 17.551 19.000 -0.054 0.000 0.818 198 A HN 0.234 nan 8.150 nan 0.000 0.445 199 Q N -1.250 118.463 119.800 -0.146 0.000 2.167 199 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 199 Q C 2.348 178.084 176.000 -0.440 0.000 0.970 199 Q CA 1.236 56.907 55.803 -0.221 0.000 0.855 199 Q CB -0.138 28.543 28.738 -0.095 0.000 0.911 199 Q HN 0.649 nan 8.270 nan 0.000 0.438 200 R N 0.142 120.450 120.500 -0.320 0.000 2.081 200 R HA -0.135 4.206 4.340 0.002 0.000 0.235 200 R C 2.165 178.367 176.300 -0.162 0.000 1.131 200 R CA 1.134 57.071 56.100 -0.272 0.000 0.960 200 R CB -0.122 30.120 30.300 -0.095 0.000 0.856 200 R HN 0.101 nan 8.270 nan 0.000 0.436 201 V N 1.230 121.074 119.914 -0.115 0.000 2.295 201 V HA -0.234 3.887 4.120 0.002 0.000 0.246 201 V C 2.249 178.270 176.094 -0.123 0.000 1.049 201 V CA 1.779 64.026 62.300 -0.088 0.000 1.024 201 V CB -0.397 31.415 31.823 -0.018 0.000 0.648 201 V HN 0.352 nan 8.190 nan 0.000 0.447 202 E N -0.777 119.349 120.200 -0.123 0.000 2.118 202 E HA -0.246 4.105 4.350 0.002 0.000 0.195 202 E C 2.044 178.571 176.600 -0.122 0.000 0.992 202 E CA 1.656 57.985 56.400 -0.118 0.000 0.804 202 E CB -0.342 29.304 29.700 -0.091 0.000 0.741 202 E HN 0.769 nan 8.360 nan 0.000 0.458 203 Y N 1.240 121.359 120.300 -0.301 0.000 2.163 203 Y HA -0.149 4.402 4.550 0.001 0.000 0.288 203 Y C 2.256 178.058 175.900 -0.164 0.000 1.136 203 Y CA 1.288 59.221 58.100 -0.278 0.000 1.147 203 Y CB -0.409 37.757 38.460 -0.491 0.000 0.987 203 Y HN -0.070 nan 8.280 nan 0.000 0.509 204 L N -0.657 120.449 121.223 -0.194 0.000 2.046 204 L HA -0.263 4.078 4.340 0.002 0.000 0.208 204 L C 2.500 179.257 176.870 -0.189 0.000 1.077 204 L CA 1.293 56.007 54.840 -0.210 0.000 0.747 204 L CB -0.698 41.280 42.059 -0.135 0.000 0.896 204 L HN 0.286 nan 8.230 nan 0.000 0.432 205 L N -0.140 120.961 121.223 -0.202 0.000 2.012 205 L HA -0.276 4.064 4.340 0.002 0.000 0.210 205 L C 2.724 179.517 176.870 -0.129 0.000 1.073 205 L CA 1.581 56.299 54.840 -0.203 0.000 0.748 205 L CB -0.452 41.421 42.059 -0.311 0.000 0.891 205 L HN 0.248 nan 8.230 nan 0.000 0.431 206 K N 0.118 120.420 120.400 -0.164 0.000 2.026 206 K HA -0.195 4.126 4.320 0.002 0.000 0.208 206 K C 2.135 178.640 176.600 -0.158 0.000 1.048 206 K CA 1.404 57.606 56.287 -0.142 0.000 0.929 206 K CB -0.196 32.225 32.500 -0.132 0.000 0.713 206 K HN 0.247 nan 8.250 nan 0.000 0.439 207 A N 1.337 123.992 122.820 -0.276 0.000 1.884 207 A HA -0.249 4.072 4.320 0.002 0.000 0.219 207 A C 2.149 179.691 177.584 -0.070 0.000 1.197 207 A CA 1.721 53.614 52.037 -0.240 0.000 0.637 207 A CB -1.372 17.410 19.000 -0.364 0.000 0.827 207 A HN 0.767 nan 8.150 nan 0.000 0.450 208 W N 0.139 121.315 121.300 -0.206 0.000 2.381 208 W HA -0.091 4.569 4.660 0.001 0.000 0.301 208 W C 2.437 178.889 176.519 -0.112 0.000 1.205 208 W CA 1.743 59.001 57.345 -0.144 0.000 1.285 208 W CB -0.159 29.216 29.460 -0.141 0.000 1.133 208 W HN 0.442 nan 8.180 nan 0.000 0.521 209 A N 0.916 123.760 122.820 0.040 0.000 2.066 209 A HA -0.222 4.099 4.320 0.002 0.000 0.218 209 A C 1.774 179.310 177.584 -0.081 0.000 1.157 209 A CA 1.672 53.695 52.037 -0.024 0.000 0.670 209 A CB -0.842 18.151 19.000 -0.013 0.000 0.804 209 A HN 0.601 nan 8.150 nan 0.000 0.453 210 E N -0.132 120.011 120.200 -0.095 0.000 2.358 210 E HA -0.046 4.305 4.350 0.002 0.000 0.195 210 E C -0.053 176.478 176.600 -0.114 0.000 1.010 210 E CA 0.153 56.499 56.400 -0.090 0.000 0.856 210 E CB -0.058 29.595 29.700 -0.079 0.000 0.795 210 E HN 0.191 nan 8.360 nan 0.000 0.504 211 K N 1.709 122.003 120.400 -0.176 0.000 2.270 211 K HA 0.137 4.458 4.320 0.002 0.000 0.276 211 K C 0.542 177.035 176.600 -0.178 0.000 1.023 211 K CA -0.088 56.081 56.287 -0.196 0.000 0.955 211 K CB 1.232 33.556 32.500 -0.294 0.000 0.975 211 K HN -0.022 nan 8.250 nan 0.000 0.471 212 K N 0.545 120.866 120.400 -0.131 0.000 2.057 212 K HA -0.148 4.173 4.320 0.002 0.000 0.207 212 K C 0.255 176.779 176.600 -0.126 0.000 1.049 212 K CA 1.507 57.731 56.287 -0.105 0.000 0.931 212 K CB 0.137 32.594 32.500 -0.073 0.000 0.714 212 K HN 0.503 nan 8.250 nan 0.000 0.440 213 D N -0.196 120.113 120.400 -0.152 0.000 2.381 213 D HA 0.146 4.787 4.640 0.002 0.000 0.245 213 D C -2.879 173.288 176.300 -0.222 0.000 1.297 213 D CA -2.325 51.585 54.000 -0.149 0.000 0.931 213 D CB 0.990 41.741 40.800 -0.081 0.000 1.334 213 D HN -0.154 nan 8.370 nan 0.000 0.535 214 P HA 0.228 nan 4.420 nan 0.000 0.275 214 P C -0.371 176.607 177.300 -0.537 0.000 1.227 214 P CA -0.574 62.072 63.100 -0.757 0.000 0.781 214 P CB 0.970 31.628 31.700 -1.736 0.000 0.906 215 M N 2.714 122.115 119.600 -0.332 0.000 2.327 215 M HA 0.590 5.071 4.480 0.002 0.000 0.298 215 M C -0.943 175.331 176.300 -0.043 0.000 1.065 215 M CA -0.279 54.919 55.300 -0.170 0.000 0.916 215 M CB 2.218 34.779 32.600 -0.064 0.000 1.630 215 M HN 0.522 nan 8.290 nan 0.000 0.442 216 G N 4.096 112.981 108.800 0.142 0.000 2.498 216 G HA2 0.846 4.807 3.960 0.002 0.000 0.312 216 G HA3 0.846 4.807 3.960 0.002 0.000 0.312 216 G C -1.723 173.256 174.900 0.131 0.000 1.230 216 G CA -0.597 44.599 45.100 0.160 0.000 0.968 216 G HN 0.786 nan 8.290 nan 0.000 0.481 217 F N -1.173 118.747 119.950 -0.049 0.000 2.668 217 F HA 0.805 5.333 4.527 0.002 0.000 0.309 217 F C -0.557 175.224 175.800 -0.031 0.000 1.117 217 F CA -1.353 56.608 58.000 -0.064 0.000 0.951 217 F CB 1.370 40.310 39.000 -0.100 0.000 1.323 217 F HN 0.409 nan 8.300 nan 0.000 0.451 218 S N 1.265 117.083 115.700 0.198 0.000 2.525 218 S HA 0.465 4.936 4.470 0.002 0.000 0.290 218 S C -1.820 173.010 174.600 0.383 0.000 1.152 218 S CA -0.463 57.833 58.200 0.160 0.000 1.072 218 S CB 1.040 64.292 63.200 0.086 0.000 1.027 218 S HN 0.653 nan 8.310 nan 0.000 0.500 219 Y N 2.265 122.710 120.300 0.242 0.000 2.334 219 Y HA 0.385 4.936 4.550 0.001 0.000 0.336 219 Y C -0.695 175.338 175.900 0.222 0.000 0.960 219 Y CA -1.015 57.275 58.100 0.318 0.000 1.164 219 Y CB 0.986 39.749 38.460 0.505 0.000 1.155 219 Y HN 0.603 nan 8.280 nan 0.000 0.478 220 D N 4.368 124.630 120.400 -0.229 0.000 2.412 220 D HA 0.225 4.866 4.640 0.002 0.000 0.224 220 D C -0.779 175.380 176.300 -0.234 0.000 1.093 220 D CA -0.151 53.774 54.000 -0.126 0.000 0.850 220 D CB 0.876 41.627 40.800 -0.083 0.000 1.046 220 D HN 0.461 nan 8.370 nan 0.000 0.507 221 T N 3.544 118.138 114.554 0.066 0.000 2.851 221 T HA 0.128 4.479 4.350 0.002 0.000 0.298 221 T C 0.514 175.309 174.700 0.159 0.000 0.977 221 T CA -0.393 61.832 62.100 0.209 0.000 1.126 221 T CB 0.689 69.909 68.868 0.588 0.000 0.916 221 T HN 0.291 nan 8.240 nan 0.000 0.529 222 R N 2.129 122.680 120.500 0.086 0.000 2.351 222 R HA 0.168 4.509 4.340 0.002 0.000 0.318 222 R C -0.148 176.260 176.300 0.181 0.000 1.055 222 R CA -0.307 55.837 56.100 0.072 0.000 0.968 222 R CB -0.539 29.739 30.300 -0.036 0.000 0.974 222 R HN 0.956 nan 8.270 nan 0.000 0.439 223 C N 5.474 124.916 119.300 0.237 0.000 3.112 223 C HA -0.166 4.295 4.460 0.002 0.000 0.265 223 C C 1.368 176.578 174.990 0.367 0.000 1.283 223 C CA 0.061 59.276 59.018 0.327 0.000 2.378 223 C CB -2.971 25.032 27.740 0.439 0.000 1.500 223 C HN 1.021 nan 8.230 nan 0.000 0.483 224 F N 1.760 121.836 119.950 0.210 0.000 2.087 224 F HA -0.208 4.320 4.527 0.002 0.000 0.299 224 F C 1.984 177.897 175.800 0.188 0.000 1.100 224 F CA 2.428 60.550 58.000 0.203 0.000 1.226 224 F CB 0.026 39.136 39.000 0.184 0.000 0.983 224 F HN 0.479 nan 8.300 nan 0.000 0.479 225 D N -0.452 120.185 120.400 0.394 0.000 2.149 225 D HA -0.165 4.476 4.640 0.002 0.000 0.198 225 D C 2.437 178.793 176.300 0.093 0.000 0.990 225 D CA 1.658 55.815 54.000 0.262 0.000 0.839 225 D CB -0.482 40.474 40.800 0.260 0.000 0.948 225 D HN 0.249 nan 8.370 nan 0.000 0.460 226 S N -0.528 115.232 115.700 0.100 0.000 2.428 226 S HA -0.097 4.374 4.470 0.002 0.000 0.230 226 S C 2.041 176.588 174.600 -0.089 0.000 1.014 226 S CA 1.337 59.483 58.200 -0.090 0.000 0.957 226 S CB -0.194 62.892 63.200 -0.189 0.000 0.784 226 S HN 0.524 nan 8.310 nan 0.000 0.499 227 T N -0.123 114.469 114.554 0.063 0.000 3.085 227 T HA 0.102 4.453 4.350 0.002 0.000 0.263 227 T C 0.607 175.233 174.700 -0.124 0.000 1.127 227 T CA 0.069 62.194 62.100 0.041 0.000 1.103 227 T CB -0.477 68.377 68.868 -0.023 0.000 0.921 227 T HN 0.043 nan 8.240 nan 0.000 0.510 228 V N 4.037 123.845 119.914 -0.178 0.000 2.479 228 V HA 0.308 4.429 4.120 0.002 0.000 0.281 228 V C 1.127 177.167 176.094 -0.089 0.000 1.031 228 V CA -0.295 61.922 62.300 -0.139 0.000 1.038 228 V CB -0.010 31.774 31.823 -0.065 0.000 0.981 228 V HN 0.701 nan 8.190 nan 0.000 0.478 229 T N 0.882 115.396 114.554 -0.067 0.000 2.902 229 T HA 0.355 4.706 4.350 0.002 0.000 0.280 229 T C 0.972 175.649 174.700 -0.039 0.000 0.992 229 T CA -0.620 61.445 62.100 -0.058 0.000 1.015 229 T CB 1.428 70.266 68.868 -0.050 0.000 1.044 229 T HN 0.636 nan 8.240 nan 0.000 0.520 230 E N 0.108 120.285 120.200 -0.038 0.000 2.070 230 E HA -0.216 4.135 4.350 0.002 0.000 0.197 230 E C 2.310 178.904 176.600 -0.009 0.000 1.004 230 E CA 1.264 57.654 56.400 -0.018 0.000 0.805 230 E CB -0.122 29.567 29.700 -0.018 0.000 0.744 230 E HN 0.634 nan 8.360 nan 0.000 0.451 231 R N 0.812 121.300 120.500 -0.019 0.000 2.091 231 R HA -0.194 4.146 4.340 0.002 0.000 0.238 231 R C 1.637 177.933 176.300 -0.006 0.000 1.136 231 R CA 1.872 57.962 56.100 -0.016 0.000 0.959 231 R CB -0.054 30.225 30.300 -0.035 0.000 0.856 231 R HN 0.120 nan 8.270 nan 0.000 0.437 232 D N 0.384 120.779 120.400 -0.009 0.000 2.116 232 D HA -0.192 4.449 4.640 0.002 0.000 0.193 232 D C 1.854 178.163 176.300 0.015 0.000 0.998 232 D CA 1.471 55.480 54.000 0.014 0.000 0.836 232 D CB -0.154 40.652 40.800 0.009 0.000 0.951 232 D HN 0.333 nan 8.370 nan 0.000 0.449 233 I N 0.330 120.909 120.570 0.015 0.000 2.439 233 I HA -0.155 4.016 4.170 0.002 0.000 0.251 233 I C 2.407 178.534 176.117 0.016 0.000 1.139 233 I CA 0.797 62.115 61.300 0.030 0.000 1.438 233 I CB 0.017 38.055 38.000 0.064 0.000 1.085 233 I HN -0.108 nan 8.210 nan 0.000 0.427 234 R N -0.305 120.204 120.500 0.015 0.000 2.119 234 R HA -0.044 4.297 4.340 0.002 0.000 0.222 234 R C 2.243 178.534 176.300 -0.015 0.000 1.088 234 R CA 1.440 57.550 56.100 0.017 0.000 0.984 234 R CB -0.468 29.849 30.300 0.029 0.000 0.884 234 R HN 0.270 nan 8.270 nan 0.000 0.447 235 T N 1.142 115.685 114.554 -0.018 0.000 2.746 235 T HA -0.148 4.203 4.350 0.002 0.000 0.267 235 T C 1.466 176.092 174.700 -0.124 0.000 1.039 235 T CA 1.403 63.485 62.100 -0.029 0.000 1.142 235 T CB -0.080 68.810 68.868 0.037 0.000 0.866 235 T HN 0.354 nan 8.240 nan 0.000 0.444 236 E N 0.720 120.809 120.200 -0.185 0.000 2.058 236 E HA -0.174 4.177 4.350 0.002 0.000 0.194 236 E C 2.309 178.391 176.600 -0.863 0.000 0.997 236 E CA 1.071 57.194 56.400 -0.462 0.000 0.801 236 E CB -0.112 29.364 29.700 -0.372 0.000 0.746 236 E HN 0.543 nan 8.360 nan 0.000 0.450 237 E N 0.512 120.429 120.200 -0.471 0.000 2.085 237 E HA -0.228 4.123 4.350 0.002 0.000 0.194 237 E C 2.101 178.631 176.600 -0.117 0.000 0.994 237 E CA 1.661 57.930 56.400 -0.217 0.000 0.801 237 E CB 0.000 29.740 29.700 0.066 0.000 0.743 237 E HN 0.251 nan 8.360 nan 0.000 0.453 238 S N 0.061 115.703 115.700 -0.096 0.000 2.423 238 S HA -0.127 4.344 4.470 0.002 0.000 0.231 238 S C 1.998 176.568 174.600 -0.051 0.000 1.014 238 S CA 0.925 59.101 58.200 -0.040 0.000 0.965 238 S CB -0.447 62.739 63.200 -0.023 0.000 0.785 238 S HN 0.292 nan 8.310 nan 0.000 0.495 239 I N 0.162 120.655 120.570 -0.128 0.000 2.233 239 I HA -0.099 4.072 4.170 0.002 0.000 0.243 239 I C 2.252 178.383 176.117 0.024 0.000 1.093 239 I CA 1.099 62.349 61.300 -0.082 0.000 1.380 239 I CB -0.526 37.401 38.000 -0.121 0.000 1.067 239 I HN 0.191 nan 8.210 nan 0.000 0.413 240 Y N 1.120 121.436 120.300 0.026 0.000 2.207 240 Y HA -0.224 4.327 4.550 0.001 0.000 0.287 240 Y C 2.563 178.481 175.900 0.030 0.000 1.156 240 Y CA 0.721 58.838 58.100 0.028 0.000 1.182 240 Y CB -1.089 37.403 38.460 0.053 0.000 0.979 240 Y HN 0.273 nan 8.280 nan 0.000 0.521 241 Q N -0.649 119.247 119.800 0.160 0.000 2.432 241 Q HA 0.129 4.470 4.340 0.002 0.000 0.205 241 Q C 2.284 178.320 176.000 0.060 0.000 0.945 241 Q CA 0.790 56.654 55.803 0.102 0.000 0.924 241 Q CB -0.211 28.573 28.738 0.075 0.000 1.016 241 Q HN 0.514 nan 8.270 nan 0.000 0.503 242 A N 0.281 123.132 122.820 0.051 0.000 2.067 242 A HA -0.043 4.278 4.320 0.002 0.000 0.217 242 A C 1.241 178.844 177.584 0.032 0.000 1.156 242 A CA 0.123 52.178 52.037 0.030 0.000 0.683 242 A CB -0.263 18.747 19.000 0.017 0.000 0.808 242 A HN 0.350 nan 8.150 nan 0.000 0.455 243 C N 0.830 120.158 119.300 0.047 0.000 2.727 243 C HA 0.360 4.821 4.460 0.002 0.000 0.401 243 C C 1.026 176.036 174.990 0.033 0.000 1.294 243 C CA -0.578 58.463 59.018 0.037 0.000 2.134 243 C CB 0.200 27.967 27.740 0.045 0.000 2.724 243 C HN 0.505 nan 8.230 nan 0.000 0.677 244 S N 2.184 117.898 115.700 0.023 0.000 2.448 244 S HA 0.567 5.038 4.470 0.002 0.000 0.279 244 S C -0.476 174.141 174.600 0.028 0.000 1.195 244 S CA -0.259 57.955 58.200 0.023 0.000 1.051 244 S CB -0.134 63.076 63.200 0.016 0.000 0.948 244 S HN 0.469 nan 8.310 nan 0.000 0.493 245 L N 3.911 125.155 121.223 0.035 0.000 2.371 245 L HA 0.569 4.910 4.340 0.002 0.000 0.262 245 L C -2.298 174.598 176.870 0.043 0.000 1.006 245 L CA -2.532 52.334 54.840 0.044 0.000 0.818 245 L CB 1.965 44.059 42.059 0.059 0.000 1.354 245 L HN 0.363 nan 8.230 nan 0.000 0.415 246 P HA 0.042 nan 4.420 nan 0.000 0.269 246 P C 0.053 177.389 177.300 0.059 0.000 1.209 246 P CA -0.164 62.968 63.100 0.052 0.000 0.776 246 P CB 1.259 32.996 31.700 0.062 0.000 0.876 247 E N 1.602 121.830 120.200 0.047 0.000 2.160 247 E HA -0.239 4.112 4.350 0.002 0.000 0.195 247 E C 1.787 178.417 176.600 0.051 0.000 0.991 247 E CA 1.634 58.058 56.400 0.039 0.000 0.810 247 E CB -0.341 29.374 29.700 0.025 0.000 0.742 247 E HN 0.620 nan 8.360 nan 0.000 0.466 248 E N -0.700 119.548 120.200 0.080 0.000 2.077 248 E HA -0.229 4.122 4.350 0.002 0.000 0.193 248 E C 1.904 178.587 176.600 0.137 0.000 0.989 248 E CA 1.117 57.586 56.400 0.116 0.000 0.800 248 E CB -0.213 29.604 29.700 0.194 0.000 0.746 248 E HN 0.328 nan 8.360 nan 0.000 0.452 249 A N 1.384 124.304 122.820 0.167 0.000 1.902 249 A HA -0.190 4.131 4.320 0.002 0.000 0.217 249 A C 2.139 179.785 177.584 0.104 0.000 1.181 249 A CA 1.426 53.569 52.037 0.177 0.000 0.623 249 A CB -0.484 18.609 19.000 0.155 0.000 0.818 249 A HN 0.190 nan 8.150 nan 0.000 0.443 250 R N -0.830 119.717 120.500 0.079 0.000 2.096 250 R HA -0.135 4.206 4.340 0.002 0.000 0.240 250 R C 2.291 178.624 176.300 0.054 0.000 1.139 250 R CA 1.992 58.132 56.100 0.066 0.000 0.952 250 R CB -1.083 29.241 30.300 0.040 0.000 0.854 250 R HN 0.554 nan 8.270 nan 0.000 0.436 251 T N 1.009 115.570 114.554 0.012 0.000 2.674 251 T HA -0.138 4.213 4.350 0.002 0.000 0.265 251 T C 1.999 176.655 174.700 -0.074 0.000 1.039 251 T CA 1.518 63.605 62.100 -0.022 0.000 1.150 251 T CB -0.319 68.508 68.868 -0.068 0.000 0.864 251 T HN 0.414 nan 8.240 nan 0.000 0.427 252 A N 1.117 123.827 122.820 -0.183 0.000 1.883 252 A HA -0.040 4.281 4.320 0.002 0.000 0.217 252 A C 2.320 179.828 177.584 -0.126 0.000 1.186 252 A CA 1.318 53.156 52.037 -0.332 0.000 0.624 252 A CB -0.869 17.758 19.000 -0.623 0.000 0.822 252 A HN 0.526 nan 8.150 nan 0.000 0.444 253 I N -1.415 119.164 120.570 0.015 0.000 2.286 253 I HA -0.280 3.891 4.170 0.002 0.000 0.248 253 I C 2.522 178.711 176.117 0.120 0.000 1.115 253 I CA 1.875 63.242 61.300 0.112 0.000 1.392 253 I CB -0.429 37.680 38.000 0.182 0.000 1.065 253 I HN 0.558 nan 8.210 nan 0.000 0.418 254 H N 0.536 119.614 119.070 0.013 0.000 2.357 254 H HA -0.111 4.446 4.556 0.001 0.000 0.301 254 H C 2.414 177.715 175.328 -0.045 0.000 1.082 254 H CA 1.969 58.019 56.048 0.003 0.000 1.342 254 H CB 0.023 29.779 29.762 -0.009 0.000 1.389 254 H HN 0.091 nan 8.280 nan 0.000 0.511 255 S N -0.101 115.508 115.700 -0.152 0.000 2.356 255 S HA -0.120 4.351 4.470 0.002 0.000 0.223 255 S C 2.313 176.754 174.600 -0.266 0.000 1.032 255 S CA 1.276 59.340 58.200 -0.226 0.000 1.005 255 S CB -0.359 62.726 63.200 -0.191 0.000 0.867 255 S HN 0.346 nan 8.310 nan 0.000 0.449 256 L N 0.951 122.011 121.223 -0.272 0.000 2.042 256 L HA -0.172 4.169 4.340 0.002 0.000 0.210 256 L C 2.707 179.234 176.870 -0.572 0.000 1.076 256 L CA 1.317 55.885 54.840 -0.453 0.000 0.749 256 L CB -1.169 40.614 42.059 -0.460 0.000 0.893 256 L HN 0.319 nan 8.230 nan 0.000 0.432 257 T N -0.994 113.400 114.554 -0.267 0.000 2.652 257 T HA -0.179 4.172 4.350 0.002 0.000 0.267 257 T C 1.786 176.404 174.700 -0.137 0.000 1.039 257 T CA 1.345 63.413 62.100 -0.055 0.000 1.153 257 T CB -0.138 68.779 68.868 0.081 0.000 0.863 257 T HN 0.277 nan 8.240 nan 0.000 0.428 258 E N 0.737 120.785 120.200 -0.254 0.000 2.208 258 E HA 0.026 4.377 4.350 0.002 0.000 0.193 258 E C 2.287 178.801 176.600 -0.144 0.000 0.988 258 E CA 0.739 57.013 56.400 -0.209 0.000 0.828 258 E CB -0.054 29.458 29.700 -0.314 0.000 0.763 258 E HN 0.458 nan 8.360 nan 0.000 0.478 259 R N -0.706 119.687 120.500 -0.178 0.000 2.237 259 R HA 0.143 4.484 4.340 0.002 0.000 0.195 259 R C 1.735 177.955 176.300 -0.133 0.000 0.956 259 R CA 0.227 56.246 56.100 -0.134 0.000 1.029 259 R CB 0.388 30.604 30.300 -0.140 0.000 0.972 259 R HN 0.025 nan 8.270 nan 0.000 0.493 260 L N -2.201 118.903 121.223 -0.199 0.000 2.678 260 L HA 0.190 4.530 4.340 0.002 0.000 0.187 260 L C 1.197 178.050 176.870 -0.028 0.000 1.073 260 L CA 0.666 55.408 54.840 -0.165 0.000 0.883 260 L CB -0.208 41.694 42.059 -0.262 0.000 1.501 260 L HN -0.136 nan 8.230 nan 0.000 0.488 261 Y N 0.771 121.074 120.300 0.005 0.000 2.224 261 Y HA -0.084 4.467 4.550 0.002 0.000 0.289 261 Y C 2.647 178.546 175.900 -0.002 0.000 1.146 261 Y CA 1.603 59.718 58.100 0.024 0.000 1.182 261 Y CB -1.449 37.052 38.460 0.068 0.000 0.983 261 Y HN 0.218 nan 8.280 nan 0.000 0.524 262 V N -2.719 117.263 119.914 0.113 0.000 2.809 262 V HA 0.430 4.551 4.120 0.002 0.000 0.256 262 V C 1.027 177.125 176.094 0.007 0.000 1.080 262 V CA 0.955 63.284 62.300 0.049 0.000 1.102 262 V CB -0.876 30.961 31.823 0.024 0.000 0.705 262 V HN 0.429 nan 8.190 nan 0.000 0.475 263 G N -2.216 106.572 108.800 -0.020 0.000 2.356 263 G HA2 0.580 4.541 3.960 0.002 0.000 0.300 263 G HA3 0.580 4.541 3.960 0.002 0.000 0.300 263 G C -0.475 174.296 174.900 -0.216 0.000 1.331 263 G CA -0.058 44.979 45.100 -0.105 0.000 0.905 263 G HN 1.690 nan 8.290 nan 0.000 0.587 264 G N -0.833 107.587 108.800 -0.633 0.000 2.347 264 G HA2 0.674 4.635 3.960 0.002 0.000 0.303 264 G HA3 0.674 4.635 3.960 0.002 0.000 0.303 264 G C -3.472 170.732 174.900 -1.160 0.000 1.481 264 G CA 0.145 44.777 45.100 -0.780 0.000 0.914 264 G HN 0.837 nan 8.290 nan 0.000 0.638 265 P HA 0.384 nan 4.420 nan 0.000 0.271 265 P C -0.431 176.695 177.300 -0.291 0.000 1.218 265 P CA 0.030 62.882 63.100 -0.413 0.000 0.780 265 P CB 0.820 32.488 31.700 -0.054 0.000 0.901 266 M N 2.505 121.878 119.600 -0.377 0.000 2.311 266 M HA 0.447 4.928 4.480 0.002 0.000 0.325 266 M C -0.575 175.480 176.300 -0.409 0.000 1.061 266 M CA -0.474 54.683 55.300 -0.239 0.000 0.957 266 M CB 1.392 33.885 32.600 -0.179 0.000 1.646 266 M HN 0.185 nan 8.290 nan 0.000 0.434 267 F N 1.360 121.274 119.950 -0.061 0.000 2.522 267 F HA 0.437 4.965 4.527 0.001 0.000 0.324 267 F C 0.495 176.277 175.800 -0.030 0.000 1.077 267 F CA -0.884 57.095 58.000 -0.035 0.000 0.944 267 F CB 1.270 40.239 39.000 -0.050 0.000 1.175 267 F HN 0.591 nan 8.300 nan 0.000 0.468 268 N N -0.766 118.032 118.700 0.163 0.000 2.364 268 N HA 0.120 4.861 4.740 0.002 0.000 0.264 268 N C 0.769 176.335 175.510 0.093 0.000 1.263 268 N CA -0.082 53.031 53.050 0.105 0.000 0.959 268 N CB 0.200 38.736 38.487 0.083 0.000 1.204 268 N HN 0.537 nan 8.380 nan 0.000 0.550 269 S N -1.329 114.411 115.700 0.066 0.000 2.474 269 S HA -0.078 4.393 4.470 0.002 0.000 0.235 269 S C 0.930 175.551 174.600 0.036 0.000 0.997 269 S CA 0.595 58.824 58.200 0.049 0.000 0.949 269 S CB -0.438 62.795 63.200 0.055 0.000 0.766 269 S HN 0.612 nan 8.310 nan 0.000 0.517 270 K N 0.506 120.934 120.400 0.047 0.000 2.404 270 K HA 0.271 4.592 4.320 0.002 0.000 0.194 270 K C 1.223 177.848 176.600 0.041 0.000 1.023 270 K CA 0.390 56.699 56.287 0.036 0.000 1.094 270 K CB 0.015 32.539 32.500 0.039 0.000 0.841 270 K HN 0.531 nan 8.250 nan 0.000 0.523 271 G N 2.017 110.860 108.800 0.071 0.000 2.141 271 G HA2 -0.285 3.676 3.960 0.002 0.000 0.242 271 G HA3 -0.285 3.676 3.960 0.002 0.000 0.242 271 G C -0.257 174.784 174.900 0.235 0.000 0.982 271 G CA -0.120 45.033 45.100 0.088 0.000 0.662 271 G HN 0.346 nan 8.290 nan 0.000 0.527 272 Q N 0.927 120.851 119.800 0.208 0.000 2.293 272 Q HA 0.466 4.807 4.340 0.002 0.000 0.251 272 Q C 0.318 176.430 176.000 0.187 0.000 0.930 272 Q CA 0.127 56.046 55.803 0.193 0.000 0.893 272 Q CB 0.728 29.525 28.738 0.099 0.000 1.215 272 Q HN 0.254 nan 8.270 nan 0.000 0.425 273 T N 0.979 115.564 114.554 0.051 0.000 2.829 273 T HA -0.041 4.310 4.350 0.002 0.000 0.293 273 T C 0.467 175.061 174.700 -0.177 0.000 0.970 273 T CA -0.281 61.606 62.100 -0.355 0.000 1.168 273 T CB 0.453 69.151 68.868 -0.282 0.000 0.911 273 T HN 0.769 nan 8.240 nan 0.000 0.535 274 C N 3.010 122.180 119.300 -0.216 0.000 2.563 274 C HA 0.624 5.085 4.460 0.002 0.000 0.346 274 C C 1.339 176.363 174.990 0.058 0.000 1.334 274 C CA 0.863 59.880 59.018 -0.001 0.000 1.938 274 C CB -0.808 26.966 27.740 0.058 0.000 2.445 274 C HN 1.114 nan 8.230 nan 0.000 0.541 275 G N -1.673 107.043 108.800 -0.140 0.000 2.348 275 G HA2 0.406 4.366 3.960 0.002 0.000 0.296 275 G HA3 0.406 4.366 3.960 0.002 0.000 0.296 275 G C -2.330 172.440 174.900 -0.216 0.000 1.258 275 G CA -0.234 44.737 45.100 -0.216 0.000 0.868 275 G HN 0.203 nan 8.290 nan 0.000 0.488 276 Y N 0.357 120.445 120.300 -0.354 0.000 2.457 276 Y HA 0.744 5.295 4.550 0.002 0.000 0.343 276 Y C 0.013 175.768 175.900 -0.241 0.000 0.994 276 Y CA -0.920 57.031 58.100 -0.248 0.000 1.031 276 Y CB 2.060 40.402 38.460 -0.196 0.000 1.246 276 Y HN 0.651 nan 8.280 nan 0.000 0.449 277 R N 4.672 124.945 120.500 -0.377 0.000 2.460 277 R HA 0.535 4.876 4.340 0.002 0.000 0.303 277 R C -0.703 175.454 176.300 -0.239 0.000 0.968 277 R CA -0.592 55.309 56.100 -0.332 0.000 0.889 277 R CB 0.910 31.064 30.300 -0.243 0.000 1.123 277 R HN 0.911 nan 8.270 nan 0.000 0.455 278 R N 3.082 123.403 120.500 -0.299 0.000 2.690 278 R HA 0.217 4.558 4.340 0.002 0.000 0.419 278 R C -0.639 175.526 176.300 -0.225 0.000 1.090 278 R CA -0.316 55.685 56.100 -0.165 0.000 1.064 278 R CB 0.418 30.655 30.300 -0.104 0.000 1.391 278 R HN 0.767 nan 8.270 nan 0.000 0.586 279 C N -2.005 117.118 119.300 -0.296 0.000 3.311 279 C HA 0.609 5.069 4.460 0.002 0.000 0.366 279 C C -0.376 174.542 174.990 -0.120 0.000 1.694 279 C CA -1.573 57.305 59.018 -0.233 0.000 1.244 279 C CB 1.194 28.719 27.740 -0.358 0.000 2.038 279 C HN 0.401 nan 8.230 nan 0.000 0.436 280 R N 1.352 121.829 120.500 -0.039 0.000 2.502 280 R HA 0.446 4.787 4.340 0.002 0.000 0.292 280 R C 0.170 176.515 176.300 0.075 0.000 0.998 280 R CA 1.032 57.162 56.100 0.050 0.000 1.056 280 R CB -0.204 30.165 30.300 0.115 0.000 0.939 280 R HN 1.286 nan 8.270 nan 0.000 0.411 281 A N 3.857 126.739 122.820 0.103 0.000 2.454 281 A HA 0.182 4.503 4.320 0.002 0.000 0.260 281 A C 1.031 178.709 177.584 0.156 0.000 1.106 281 A CA 0.185 52.305 52.037 0.139 0.000 0.780 281 A CB 0.244 19.338 19.000 0.158 0.000 1.044 281 A HN 1.020 nan 8.150 nan 0.000 0.498 282 S N 1.997 117.805 115.700 0.180 0.000 2.522 282 S HA 0.112 4.583 4.470 0.002 0.000 0.227 282 S C 1.011 175.704 174.600 0.154 0.000 0.986 282 S CA 0.677 58.980 58.200 0.171 0.000 0.929 282 S CB 0.098 63.409 63.200 0.185 0.000 0.769 282 S HN 1.324 nan 8.310 nan 0.000 0.529 283 G N 1.645 110.554 108.800 0.181 0.000 4.637 283 G HA2 0.517 4.478 3.960 0.002 0.000 0.294 283 G HA3 0.517 4.478 3.960 0.002 0.000 0.294 283 G C -0.187 174.823 174.900 0.184 0.000 1.215 283 G CA -0.076 45.131 45.100 0.178 0.000 0.943 283 G HN 0.556 nan 8.290 nan 0.000 0.572 284 V N -2.376 117.629 119.914 0.153 0.000 3.103 284 V HA 0.609 4.730 4.120 0.002 0.000 0.318 284 V C 1.442 177.588 176.094 0.086 0.000 1.114 284 V CA -0.921 61.482 62.300 0.171 0.000 1.020 284 V CB 1.726 33.713 31.823 0.274 0.000 1.085 284 V HN 0.074 nan 8.190 nan 0.000 0.446 285 L N 2.098 123.384 121.223 0.104 0.000 2.131 285 L HA -0.045 4.296 4.340 0.002 0.000 0.210 285 L C 2.297 179.140 176.870 -0.046 0.000 1.092 285 L CA 2.956 57.824 54.840 0.048 0.000 0.759 285 L CB -0.551 41.568 42.059 0.100 0.000 0.903 285 L HN 1.097 nan 8.230 nan 0.000 0.435 286 T N -6.338 108.115 114.554 -0.168 0.000 3.107 286 T HA 0.012 4.363 4.350 0.002 0.000 0.249 286 T C 1.588 176.218 174.700 -0.117 0.000 1.096 286 T CA 0.670 62.629 62.100 -0.235 0.000 1.012 286 T CB -0.579 67.955 68.868 -0.556 0.000 0.977 286 T HN 0.240 nan 8.240 nan 0.000 0.527 287 T N 1.900 116.419 114.554 -0.059 0.000 2.635 287 T HA -0.152 4.199 4.350 0.002 0.000 0.267 287 T C 2.186 176.915 174.700 0.049 0.000 1.040 287 T CA 1.847 63.960 62.100 0.022 0.000 1.156 287 T CB -0.626 68.275 68.868 0.056 0.000 0.863 287 T HN 0.485 nan 8.240 nan 0.000 0.430 288 S N 0.214 115.920 115.700 0.010 0.000 2.345 288 S HA 0.052 4.523 4.470 0.002 0.000 0.219 288 S C 2.089 176.738 174.600 0.081 0.000 1.031 288 S CA 1.218 59.427 58.200 0.015 0.000 0.984 288 S CB -0.371 62.739 63.200 -0.149 0.000 0.874 288 S HN 0.483 nan 8.310 nan 0.000 0.451 289 M N 0.906 120.532 119.600 0.043 0.000 2.086 289 M HA -0.042 4.439 4.480 0.002 0.000 0.261 289 M C 2.024 178.398 176.300 0.124 0.000 1.067 289 M CA 1.954 57.298 55.300 0.075 0.000 1.116 289 M CB -0.868 31.729 32.600 -0.006 0.000 1.348 289 M HN 0.414 nan 8.290 nan 0.000 0.407 290 G N 0.561 109.436 108.800 0.125 0.000 2.459 290 G HA2 -0.290 3.670 3.960 0.002 0.000 0.217 290 G HA3 -0.290 3.670 3.960 0.002 0.000 0.217 290 G C 1.184 176.201 174.900 0.195 0.000 1.183 290 G CA 1.279 46.475 45.100 0.160 0.000 0.776 290 G HN 0.472 nan 8.290 nan 0.000 0.552 291 N N 0.402 119.223 118.700 0.201 0.000 2.069 291 N HA -0.092 4.649 4.740 0.002 0.000 0.191 291 N C 2.405 177.992 175.510 0.128 0.000 1.031 291 N CA 1.690 54.867 53.050 0.211 0.000 0.852 291 N CB -0.917 37.606 38.487 0.061 0.000 1.018 291 N HN 0.256 nan 8.380 nan 0.000 0.423 292 T N 1.576 116.221 114.554 0.151 0.000 2.684 292 T HA -0.035 4.316 4.350 0.002 0.000 0.267 292 T C 2.094 176.907 174.700 0.188 0.000 1.036 292 T CA 0.893 63.100 62.100 0.180 0.000 1.148 292 T CB -0.225 68.815 68.868 0.286 0.000 0.863 292 T HN 0.184 nan 8.240 nan 0.000 0.436 293 I N 0.842 121.512 120.570 0.167 0.000 2.202 293 I HA -0.145 4.026 4.170 0.002 0.000 0.242 293 I C 2.717 178.969 176.117 0.225 0.000 1.091 293 I CA 1.107 62.505 61.300 0.164 0.000 1.368 293 I CB -0.553 37.506 38.000 0.100 0.000 1.058 293 I HN 0.235 nan 8.210 nan 0.000 0.410 294 T N -0.286 114.410 114.554 0.238 0.000 2.821 294 T HA -0.216 4.135 4.350 0.002 0.000 0.267 294 T C 2.050 176.966 174.700 0.359 0.000 1.046 294 T CA 1.364 63.629 62.100 0.275 0.000 1.139 294 T CB -0.502 68.547 68.868 0.301 0.000 0.871 294 T HN 0.496 nan 8.240 nan 0.000 0.454 295 C N 0.665 120.223 119.300 0.430 0.000 2.429 295 C HA -0.083 4.378 4.460 0.002 0.000 0.277 295 C C 2.362 177.531 174.990 0.299 0.000 1.262 295 C CA 0.407 59.667 59.018 0.404 0.000 1.733 295 C CB -1.418 26.422 27.740 0.166 0.000 2.010 295 C HN 0.630 nan 8.230 nan 0.000 0.483 296 Y N 1.337 121.723 120.300 0.143 0.000 2.145 296 Y HA -0.122 4.429 4.550 0.002 0.000 0.286 296 Y C 2.298 178.238 175.900 0.068 0.000 1.145 296 Y CA 2.362 60.522 58.100 0.100 0.000 1.148 296 Y CB -0.606 37.896 38.460 0.070 0.000 0.981 296 Y HN 0.202 nan 8.280 nan 0.000 0.507 297 V N 0.761 120.692 119.914 0.028 0.000 2.255 297 V HA -0.349 3.772 4.120 0.002 0.000 0.247 297 V C 2.295 178.286 176.094 -0.172 0.000 1.051 297 V CA 2.471 64.672 62.300 -0.166 0.000 1.018 297 V CB -0.668 31.057 31.823 -0.164 0.000 0.641 297 V HN 0.335 nan 8.190 nan 0.000 0.445 298 K N 0.137 120.546 120.400 0.015 0.000 2.057 298 K HA -0.100 4.221 4.320 0.002 0.000 0.207 298 K C 2.336 178.989 176.600 0.088 0.000 1.049 298 K CA 1.464 57.809 56.287 0.097 0.000 0.931 298 K CB -0.441 32.198 32.500 0.232 0.000 0.714 298 K HN 0.469 nan 8.250 nan 0.000 0.440 299 A N 1.344 124.207 122.820 0.071 0.000 1.877 299 A HA -0.151 4.170 4.320 0.002 0.000 0.216 299 A C 2.098 179.748 177.584 0.111 0.000 1.186 299 A CA 1.162 53.284 52.037 0.142 0.000 0.620 299 A CB -0.520 18.624 19.000 0.239 0.000 0.822 299 A HN 0.219 nan 8.150 nan 0.000 0.443 300 L N -0.300 120.853 121.223 -0.118 0.000 2.056 300 L HA -0.004 4.337 4.340 0.002 0.000 0.207 300 L C 2.672 179.507 176.870 -0.058 0.000 1.078 300 L CA 2.035 56.778 54.840 -0.162 0.000 0.749 300 L CB -0.782 40.999 42.059 -0.463 0.000 0.901 300 L HN 0.344 nan 8.230 nan 0.000 0.433 301 A N -0.502 122.281 122.820 -0.061 0.000 1.902 301 A HA -0.120 4.201 4.320 0.002 0.000 0.217 301 A C 2.443 180.104 177.584 0.129 0.000 1.181 301 A CA 1.792 53.853 52.037 0.040 0.000 0.623 301 A CB -1.135 17.857 19.000 -0.013 0.000 0.818 301 A HN 0.545 nan 8.150 nan 0.000 0.443 302 A N -1.054 121.849 122.820 0.137 0.000 1.933 302 A HA -0.146 4.175 4.320 0.002 0.000 0.218 302 A C 2.278 179.899 177.584 0.061 0.000 1.175 302 A CA 1.595 53.581 52.037 -0.084 0.000 0.628 302 A CB -1.258 17.323 19.000 -0.699 0.000 0.814 302 A HN 0.602 nan 8.150 nan 0.000 0.444 303 C N -0.496 118.955 119.300 0.252 0.000 2.413 303 C HA -0.114 4.347 4.460 0.002 0.000 0.276 303 C C 2.733 177.757 174.990 0.056 0.000 1.248 303 C CA 1.406 60.576 59.018 0.254 0.000 1.742 303 C CB -1.042 26.808 27.740 0.184 0.000 2.017 303 C HN 0.625 nan 8.230 nan 0.000 0.481 304 K N 1.106 121.475 120.400 -0.052 0.000 2.025 304 K HA -0.089 4.232 4.320 0.002 0.000 0.207 304 K C 2.315 178.644 176.600 -0.452 0.000 1.049 304 K CA 1.546 57.704 56.287 -0.215 0.000 0.933 304 K CB -0.387 31.987 32.500 -0.210 0.000 0.714 304 K HN 0.464 nan 8.250 nan 0.000 0.438 305 A N 1.542 124.064 122.820 -0.496 0.000 1.908 305 A HA -0.161 4.160 4.320 0.002 0.000 0.218 305 A C 2.302 179.804 177.584 -0.136 0.000 1.181 305 A CA 2.069 53.892 52.037 -0.357 0.000 0.627 305 A CB -0.653 18.266 19.000 -0.135 0.000 0.818 305 A HN 0.361 nan 8.150 nan 0.000 0.445 306 A N -2.004 120.785 122.820 -0.052 0.000 2.169 306 A HA 0.409 4.730 4.320 0.002 0.000 0.212 306 A C 1.794 179.389 177.584 0.018 0.000 1.153 306 A CA 1.222 53.271 52.037 0.020 0.000 0.756 306 A CB -0.897 18.181 19.000 0.131 0.000 0.813 306 A HN 1.990 nan 8.150 nan 0.000 0.471 307 G N -0.229 108.569 108.800 -0.003 0.000 2.225 307 G HA2 -0.187 3.774 3.960 0.002 0.000 0.264 307 G HA3 -0.187 3.774 3.960 0.002 0.000 0.264 307 G C -0.062 174.855 174.900 0.028 0.000 1.060 307 G CA 0.099 45.203 45.100 0.007 0.000 0.833 307 G HN 0.304 nan 8.290 nan 0.000 0.498 308 I N 0.584 121.185 120.570 0.053 0.000 2.533 308 I HA 0.159 4.330 4.170 0.002 0.000 0.284 308 I C 1.029 177.167 176.117 0.036 0.000 1.109 308 I CA -0.282 61.056 61.300 0.063 0.000 1.412 308 I CB 1.017 39.084 38.000 0.111 0.000 1.396 308 I HN -0.070 nan 8.210 nan 0.000 0.543 309 V N 6.418 126.345 119.914 0.022 0.000 2.383 309 V HA 0.445 4.566 4.120 0.002 0.000 0.275 309 V C 0.783 176.875 176.094 -0.004 0.000 1.036 309 V CA -0.609 61.696 62.300 0.008 0.000 0.889 309 V CB 0.941 32.765 31.823 0.001 0.000 0.985 309 V HN 0.988 nan 8.190 nan 0.000 0.459 310 A N 5.994 128.813 122.820 -0.002 0.000 2.475 310 A HA -0.082 4.239 4.320 0.002 0.000 0.295 310 A C -1.859 175.717 177.584 -0.014 0.000 1.457 310 A CA -0.031 52.001 52.037 -0.009 0.000 0.734 310 A CB -1.578 17.408 19.000 -0.023 0.000 1.118 310 A HN 0.632 nan 8.150 nan 0.000 0.400 311 P HA 0.386 nan 4.420 nan 0.000 0.276 311 P C -0.194 177.111 177.300 0.009 0.000 1.235 311 P CA 0.452 63.547 63.100 -0.007 0.000 0.772 311 P CB 1.064 32.771 31.700 0.012 0.000 0.871 312 T N 4.743 119.289 114.554 -0.012 0.000 2.809 312 T HA 0.521 4.872 4.350 0.002 0.000 0.284 312 T C 0.134 174.857 174.700 0.039 0.000 0.992 312 T CA -0.387 61.728 62.100 0.025 0.000 0.957 312 T CB 0.558 69.399 68.868 -0.046 0.000 0.942 312 T HN 0.289 nan 8.240 nan 0.000 0.439 313 M N 3.127 122.817 119.600 0.149 0.000 2.598 313 M HA 0.622 5.103 4.480 0.002 0.000 0.317 313 M C -1.272 175.184 176.300 0.259 0.000 1.179 313 M CA -1.179 54.209 55.300 0.146 0.000 0.936 313 M CB 2.151 34.858 32.600 0.179 0.000 1.713 313 M HN 0.301 nan 8.290 nan 0.000 0.460 314 L N 2.806 124.135 121.223 0.176 0.000 2.372 314 L HA 0.608 4.949 4.340 0.002 0.000 0.273 314 L C -1.405 175.486 176.870 0.034 0.000 0.989 314 L CA -0.468 54.461 54.840 0.148 0.000 0.841 314 L CB 1.659 43.824 42.059 0.178 0.000 1.225 314 L HN 0.486 nan 8.230 nan 0.000 0.414 315 V N 4.097 124.013 119.914 0.002 0.000 2.378 315 V HA 0.440 4.561 4.120 0.002 0.000 0.288 315 V C -0.619 175.383 176.094 -0.152 0.000 1.016 315 V CA -0.485 61.812 62.300 -0.004 0.000 0.840 315 V CB 1.411 33.310 31.823 0.126 0.000 0.994 315 V HN 0.842 nan 8.190 nan 0.000 0.431 316 C N 4.772 123.927 119.300 -0.242 0.000 2.437 316 C HA 0.782 5.243 4.460 0.002 0.000 0.307 316 C C 1.320 176.269 174.990 -0.069 0.000 1.093 316 C CA -0.071 58.636 59.018 -0.518 0.000 1.463 316 C CB -0.359 26.834 27.740 -0.912 0.000 1.926 316 C HN 1.357 nan 8.230 nan 0.000 0.420 317 G N 4.441 113.382 108.800 0.233 0.000 2.622 317 G HA2 -0.318 3.643 3.960 0.002 0.000 0.307 317 G HA3 -0.318 3.643 3.960 0.002 0.000 0.307 317 G C 0.750 175.550 174.900 -0.167 0.000 1.226 317 G CA 1.000 46.176 45.100 0.126 0.000 0.997 317 G HN 0.749 nan 8.290 nan 0.000 0.551 318 D N 1.240 121.442 120.400 -0.330 0.000 2.349 318 D HA 0.077 4.718 4.640 0.002 0.000 0.224 318 D C 0.498 176.678 176.300 -0.200 0.000 1.029 318 D CA 0.958 54.580 54.000 -0.630 0.000 0.879 318 D CB -0.134 40.278 40.800 -0.646 0.000 0.906 318 D HN 0.439 nan 8.370 nan 0.000 0.528 319 D N 0.639 120.981 120.400 -0.098 0.000 2.313 319 D HA 0.269 4.910 4.640 0.002 0.000 0.239 319 D C -1.046 175.245 176.300 -0.015 0.000 1.142 319 D CA -0.595 53.384 54.000 -0.035 0.000 0.847 319 D CB 0.984 41.750 40.800 -0.056 0.000 1.082 319 D HN 0.035 nan 8.370 nan 0.000 0.480 320 L N 5.001 126.256 121.223 0.054 0.000 2.381 320 L HA 0.442 4.783 4.340 0.002 0.000 0.274 320 L C -1.612 175.268 176.870 0.016 0.000 0.988 320 L CA -0.612 54.273 54.840 0.075 0.000 0.824 320 L CB 1.911 44.088 42.059 0.196 0.000 1.263 320 L HN 0.114 nan 8.230 nan 0.000 0.410 321 V N 5.533 125.415 119.914 -0.053 0.000 2.495 321 V HA 0.661 4.782 4.120 0.002 0.000 0.298 321 V C -0.748 175.194 176.094 -0.254 0.000 1.031 321 V CA -0.603 61.605 62.300 -0.152 0.000 0.871 321 V CB 2.133 33.906 31.823 -0.083 0.000 0.988 321 V HN 0.530 nan 8.190 nan 0.000 0.432 322 V N 6.385 125.959 119.914 -0.568 0.000 2.483 322 V HA 0.540 4.661 4.120 0.002 0.000 0.297 322 V C -0.460 175.351 176.094 -0.472 0.000 1.027 322 V CA -0.389 61.545 62.300 -0.610 0.000 0.855 322 V CB 1.765 32.940 31.823 -1.081 0.000 0.995 322 V HN 0.682 nan 8.190 nan 0.000 0.424 323 I N 4.814 125.262 120.570 -0.203 0.000 2.378 323 I HA 0.691 4.862 4.170 0.002 0.000 0.291 323 I C 0.267 176.320 176.117 -0.106 0.000 0.992 323 I CA 0.196 61.443 61.300 -0.090 0.000 1.154 323 I CB 1.969 39.977 38.000 0.014 0.000 1.315 323 I HN 0.831 nan 8.210 nan 0.000 0.448 324 S N 4.207 119.844 115.700 -0.106 0.000 2.776 324 S HA 0.505 4.976 4.470 0.002 0.000 0.292 324 S C -0.980 173.554 174.600 -0.109 0.000 1.187 324 S CA -1.068 57.082 58.200 -0.083 0.000 0.834 324 S CB 1.735 64.918 63.200 -0.028 0.000 1.199 324 S HN 0.393 nan 8.310 nan 0.000 0.514 325 E N 1.895 122.051 120.200 -0.074 0.000 2.257 325 E HA 0.256 4.607 4.350 0.002 0.000 0.278 325 E C -0.193 176.390 176.600 -0.028 0.000 1.049 325 E CA 0.043 56.401 56.400 -0.071 0.000 0.876 325 E CB 1.382 31.051 29.700 -0.052 0.000 1.035 325 E HN 0.567 nan 8.360 nan 0.000 0.419 326 S N 2.777 118.467 115.700 -0.015 0.000 2.549 326 S HA -0.041 4.430 4.470 0.002 0.000 0.286 326 S C 0.727 175.344 174.600 0.029 0.000 1.314 326 S CA -0.151 58.083 58.200 0.056 0.000 1.062 326 S CB 0.342 63.617 63.200 0.125 0.000 0.865 326 S HN 0.270 nan 8.310 nan 0.000 0.498 327 Q N 2.661 122.485 119.800 0.041 0.000 2.220 327 Q HA 0.304 4.645 4.340 0.002 0.000 0.205 327 Q C 0.881 176.892 176.000 0.019 0.000 0.865 327 Q CA 0.567 56.383 55.803 0.021 0.000 0.960 327 Q CB 0.243 28.994 28.738 0.020 0.000 1.097 327 Q HN 1.015 nan 8.270 nan 0.000 0.493 328 G N -0.343 108.472 108.800 0.026 0.000 2.570 328 G HA2 -0.205 3.756 3.960 0.002 0.000 0.686 328 G HA3 -0.205 3.756 3.960 0.002 0.000 0.686 328 G C 0.481 175.400 174.900 0.033 0.000 1.257 328 G CA -0.262 44.841 45.100 0.006 0.000 0.846 328 G HN 0.003 nan 8.290 nan 0.000 0.627 329 T N 0.305 114.859 114.554 0.001 0.000 2.674 329 T HA -0.045 4.305 4.350 0.002 0.000 0.265 329 T C 2.115 176.848 174.700 0.055 0.000 1.039 329 T CA 2.330 64.447 62.100 0.029 0.000 1.150 329 T CB -0.243 68.608 68.868 -0.028 0.000 0.864 329 T HN 0.620 nan 8.240 nan 0.000 0.427 330 E N 0.672 120.887 120.200 0.026 0.000 2.107 330 E HA -0.097 4.254 4.350 0.002 0.000 0.191 330 E C 2.357 178.970 176.600 0.022 0.000 0.982 330 E CA 0.847 57.260 56.400 0.022 0.000 0.809 330 E CB -0.057 29.649 29.700 0.010 0.000 0.756 330 E HN 0.483 nan 8.360 nan 0.000 0.459 331 E N 1.010 121.223 120.200 0.022 0.000 2.077 331 E HA -0.183 4.168 4.350 0.002 0.000 0.193 331 E C 1.590 178.205 176.600 0.024 0.000 0.989 331 E CA 1.251 57.663 56.400 0.020 0.000 0.800 331 E CB -0.044 29.667 29.700 0.018 0.000 0.746 331 E HN 0.182 nan 8.360 nan 0.000 0.452 332 D N 0.486 120.915 120.400 0.047 0.000 2.117 332 D HA -0.141 4.500 4.640 0.002 0.000 0.197 332 D C 1.772 178.072 176.300 0.000 0.000 0.987 332 D CA 0.818 54.845 54.000 0.045 0.000 0.829 332 D CB -0.127 40.747 40.800 0.123 0.000 0.961 332 D HN 0.146 nan 8.370 nan 0.000 0.460 333 E N 0.623 120.834 120.200 0.019 0.000 2.058 333 E HA -0.189 4.162 4.350 0.002 0.000 0.194 333 E C 2.125 178.712 176.600 -0.022 0.000 0.997 333 E CA 0.590 56.987 56.400 -0.006 0.000 0.801 333 E CB -0.175 29.533 29.700 0.013 0.000 0.746 333 E HN 0.202 nan 8.360 nan 0.000 0.450 334 R N 1.206 121.702 120.500 -0.008 0.000 2.081 334 R HA -0.113 4.227 4.340 0.002 0.000 0.235 334 R C 1.590 177.883 176.300 -0.012 0.000 1.131 334 R CA 1.258 57.354 56.100 -0.007 0.000 0.960 334 R CB -0.379 29.922 30.300 0.000 0.000 0.856 334 R HN 0.120 nan 8.270 nan 0.000 0.436 335 N N 0.897 119.589 118.700 -0.013 0.000 2.223 335 N HA -0.143 4.598 4.740 0.002 0.000 0.185 335 N C 1.758 177.251 175.510 -0.029 0.000 1.016 335 N CA 0.868 53.913 53.050 -0.008 0.000 0.863 335 N CB -0.274 38.214 38.487 0.003 0.000 0.983 335 N HN 0.135 nan 8.380 nan 0.000 0.429 336 L N 1.221 122.375 121.223 -0.116 0.000 2.109 336 L HA 0.006 4.347 4.340 0.002 0.000 0.207 336 L C 2.296 179.134 176.870 -0.054 0.000 1.086 336 L CA 1.190 55.892 54.840 -0.230 0.000 0.760 336 L CB -0.299 41.521 42.059 -0.399 0.000 0.910 336 L HN 0.075 nan 8.230 nan 0.000 0.437 337 R N -0.953 119.530 120.500 -0.029 0.000 2.073 337 R HA -0.117 4.224 4.340 0.002 0.000 0.234 337 R C 2.279 178.586 176.300 0.013 0.000 1.134 337 R CA 1.301 57.403 56.100 0.003 0.000 0.952 337 R CB -0.634 29.661 30.300 -0.007 0.000 0.850 337 R HN 0.371 nan 8.270 nan 0.000 0.433 338 A N 1.025 123.850 122.820 0.009 0.000 1.908 338 A HA -0.218 4.103 4.320 0.002 0.000 0.218 338 A C 1.990 179.571 177.584 -0.005 0.000 1.181 338 A CA 1.288 53.323 52.037 -0.003 0.000 0.627 338 A CB -0.719 18.283 19.000 0.002 0.000 0.818 338 A HN 0.383 nan 8.150 nan 0.000 0.445 339 F N 1.304 121.189 119.950 -0.108 0.000 2.095 339 F HA -0.203 4.325 4.527 0.002 0.000 0.298 339 F C 2.515 178.227 175.800 -0.146 0.000 1.104 339 F CA 2.453 60.380 58.000 -0.122 0.000 1.232 339 F CB -0.658 38.265 39.000 -0.128 0.000 0.987 339 F HN 0.216 nan 8.300 nan 0.000 0.475 340 T N 0.099 114.718 114.554 0.108 0.000 2.684 340 T HA -0.237 4.114 4.350 0.002 0.000 0.267 340 T C 1.699 176.361 174.700 -0.063 0.000 1.036 340 T CA 1.953 64.120 62.100 0.112 0.000 1.148 340 T CB -0.390 68.612 68.868 0.223 0.000 0.863 340 T HN 0.404 nan 8.240 nan 0.000 0.436 341 E N 0.811 120.958 120.200 -0.088 0.000 2.110 341 E HA -0.041 4.310 4.350 0.002 0.000 0.193 341 E C 2.526 178.975 176.600 -0.251 0.000 0.988 341 E CA 0.948 57.273 56.400 -0.126 0.000 0.804 341 E CB -0.214 29.431 29.700 -0.090 0.000 0.745 341 E HN 0.483 nan 8.360 nan 0.000 0.458 342 A N 1.169 123.773 122.820 -0.361 0.000 1.877 342 A HA -0.194 4.127 4.320 0.002 0.000 0.216 342 A C 2.152 179.211 177.584 -0.876 0.000 1.186 342 A CA 1.270 52.925 52.037 -0.637 0.000 0.620 342 A CB -0.331 18.331 19.000 -0.565 0.000 0.822 342 A HN 0.111 nan 8.150 nan 0.000 0.443 343 M N -0.123 119.081 119.600 -0.660 0.000 2.080 343 M HA -0.139 4.342 4.480 0.002 0.000 0.260 343 M C 2.235 178.411 176.300 -0.206 0.000 1.068 343 M CA 2.217 57.261 55.300 -0.428 0.000 1.109 343 M CB -2.111 30.165 32.600 -0.541 0.000 1.342 343 M HN 0.483 nan 8.290 nan 0.000 0.405 344 T N 0.309 114.767 114.554 -0.160 0.000 2.635 344 T HA -0.187 4.164 4.350 0.002 0.000 0.267 344 T C 1.976 176.604 174.700 -0.119 0.000 1.040 344 T CA 1.512 63.562 62.100 -0.082 0.000 1.156 344 T CB -0.338 68.494 68.868 -0.061 0.000 0.863 344 T HN 0.368 nan 8.240 nan 0.000 0.430 345 R N 0.073 120.440 120.500 -0.221 0.000 2.113 345 R HA -0.135 4.206 4.340 0.002 0.000 0.244 345 R C 2.072 178.327 176.300 -0.075 0.000 1.142 345 R CA 1.637 57.622 56.100 -0.192 0.000 0.953 345 R CB -0.491 29.631 30.300 -0.296 0.000 0.860 345 R HN 0.456 nan 8.270 nan 0.000 0.438 346 Y N 0.169 120.415 120.300 -0.091 0.000 2.553 346 Y HA 0.042 4.593 4.550 0.001 0.000 0.303 346 Y C 0.922 176.768 175.900 -0.090 0.000 1.194 346 Y CA 0.083 58.116 58.100 -0.111 0.000 1.305 346 Y CB -0.460 37.957 38.460 -0.072 0.000 1.045 346 Y HN 0.035 nan 8.280 nan 0.000 0.514 347 S N -0.260 115.474 115.700 0.057 0.000 3.968 347 S HA -0.083 4.388 4.470 0.002 0.000 0.373 347 S C -0.133 174.478 174.600 0.018 0.000 0.974 347 S CA 0.415 58.632 58.200 0.028 0.000 1.124 347 S CB -1.445 61.762 63.200 0.012 0.000 0.862 347 S HN 0.781 nan 8.310 nan 0.000 0.492 348 A N 1.956 124.806 122.820 0.051 0.000 3.409 348 A HA 0.613 4.934 4.320 0.002 0.000 0.282 348 A C -2.408 175.301 177.584 0.208 0.000 1.064 348 A CA -0.781 51.323 52.037 0.111 0.000 0.889 348 A CB 0.961 20.065 19.000 0.173 0.000 1.251 348 A HN 0.431 nan 8.150 nan 0.000 0.538 349 P HA 0.363 nan 4.420 nan 0.000 0.274 349 P C -2.934 174.424 177.300 0.097 0.000 1.237 349 P CA -1.288 61.871 63.100 0.099 0.000 0.793 349 P CB 0.441 32.126 31.700 -0.025 0.000 0.977 350 P HA 0.135 nan 4.420 nan 0.000 0.281 350 P C 0.656 177.879 177.300 -0.129 0.000 1.249 350 P CA -0.027 62.966 63.100 -0.178 0.000 0.810 350 P CB 0.998 32.603 31.700 -0.157 0.000 1.008 351 G N 2.149 110.859 108.800 -0.151 0.000 2.624 351 G HA2 -0.000 3.960 3.960 0.002 0.000 0.216 351 G HA3 -0.000 3.960 3.960 0.002 0.000 0.216 351 G C -0.135 174.716 174.900 -0.082 0.000 1.274 351 G CA 0.080 45.128 45.100 -0.086 0.000 0.856 351 G HN 0.552 nan 8.290 nan 0.000 0.555 352 D N 2.625 122.972 120.400 -0.088 0.000 2.225 352 D HA 0.309 4.950 4.640 0.002 0.000 0.248 352 D C -2.445 173.796 176.300 -0.099 0.000 1.096 352 D CA -1.354 52.602 54.000 -0.074 0.000 0.863 352 D CB 1.583 42.353 40.800 -0.050 0.000 1.156 352 D HN 0.117 nan 8.370 nan 0.000 0.450 353 P HA 0.052 nan 4.420 nan 0.000 0.265 353 P C -2.345 174.937 177.300 -0.030 0.000 1.187 353 P CA -0.734 62.341 63.100 -0.042 0.000 0.766 353 P CB -0.352 31.336 31.700 -0.020 0.000 0.820 354 P HA 0.218 nan 4.420 nan 0.000 0.272 354 P C -0.317 176.955 177.300 -0.046 0.000 1.223 354 P CA -0.028 63.082 63.100 0.017 0.000 0.784 354 P CB 0.830 32.536 31.700 0.011 0.000 0.923 355 R N 2.670 123.165 120.500 -0.008 0.000 2.561 355 R HA 0.505 4.846 4.340 0.002 0.000 0.297 355 R C -2.718 173.570 176.300 -0.020 0.000 0.969 355 R CA -2.209 53.879 56.100 -0.019 0.000 0.879 355 R CB 1.391 31.693 30.300 0.004 0.000 1.178 355 R HN 0.224 nan 8.270 nan 0.000 0.445 356 P HA 0.098 nan 4.420 nan 0.000 0.271 356 P C -1.309 175.823 177.300 -0.280 0.000 1.226 356 P CA 0.049 63.049 63.100 -0.167 0.000 0.765 356 P CB 0.851 32.472 31.700 -0.132 0.000 0.835 357 E N 1.712 121.707 120.200 -0.342 0.000 2.222 357 E HA 0.332 4.682 4.350 0.002 0.000 0.267 357 E C -0.703 175.723 176.600 -0.290 0.000 0.884 357 E CA -0.356 55.911 56.400 -0.222 0.000 0.764 357 E CB 1.148 30.824 29.700 -0.039 0.000 1.169 357 E HN 0.415 nan 8.360 nan 0.000 0.413 358 Y N 0.302 120.767 120.300 0.275 0.000 2.641 358 Y HA 0.272 4.823 4.550 0.001 0.000 0.248 358 Y C -0.482 175.703 175.900 0.474 0.000 1.170 358 Y CA -0.461 57.871 58.100 0.387 0.000 1.201 358 Y CB 1.000 39.578 38.460 0.197 0.000 1.232 358 Y HN 0.296 nan 8.280 nan 0.000 0.537 359 D N 0.471 121.056 120.400 0.308 0.000 2.757 359 D HA 0.133 4.773 4.640 0.002 0.000 0.249 359 D C 0.700 176.726 176.300 -0.458 0.000 1.168 359 D CA -0.359 53.676 54.000 0.058 0.000 0.870 359 D CB 2.890 43.726 40.800 0.062 0.000 1.411 359 D HN 0.050 nan 8.370 nan 0.000 0.525 360 L N 3.385 124.035 121.223 -0.954 0.000 2.079 360 L HA -0.187 4.154 4.340 0.002 0.000 0.210 360 L C 2.106 178.616 176.870 -0.600 0.000 1.081 360 L CA 2.039 56.085 54.840 -1.323 0.000 0.752 360 L CB -0.507 40.739 42.059 -1.355 0.000 0.896 360 L HN 0.529 nan 8.230 nan 0.000 0.433 361 E N -1.087 118.908 120.200 -0.342 0.000 2.338 361 E HA -0.193 4.158 4.350 0.002 0.000 0.197 361 E C 1.855 178.367 176.600 -0.146 0.000 1.007 361 E CA 1.076 57.364 56.400 -0.186 0.000 0.849 361 E CB -0.477 29.181 29.700 -0.071 0.000 0.774 361 E HN 0.599 nan 8.360 nan 0.000 0.506 362 L N 0.876 122.001 121.223 -0.164 0.000 2.509 362 L HA 0.139 4.480 4.340 0.002 0.000 0.222 362 L C 0.749 177.546 176.870 -0.122 0.000 1.123 362 L CA -0.265 54.509 54.840 -0.109 0.000 0.856 362 L CB -0.030 41.989 42.059 -0.067 0.000 0.985 362 L HN 0.194 nan 8.230 nan 0.000 0.456 363 I N 1.648 122.101 120.570 -0.195 0.000 2.517 363 I HA 0.024 4.195 4.170 0.002 0.000 0.285 363 I C 0.603 176.653 176.117 -0.113 0.000 1.106 363 I CA 0.639 61.844 61.300 -0.158 0.000 1.402 363 I CB 0.604 38.468 38.000 -0.228 0.000 1.399 363 I HN 0.112 nan 8.210 nan 0.000 0.535 364 T N 2.077 116.590 114.554 -0.069 0.000 2.786 364 T HA 0.405 4.756 4.350 0.002 0.000 0.283 364 T C -0.215 174.461 174.700 -0.040 0.000 0.992 364 T CA -0.728 61.344 62.100 -0.047 0.000 0.954 364 T CB 1.609 70.458 68.868 -0.031 0.000 0.934 364 T HN 0.492 nan 8.240 nan 0.000 0.440 365 S N 2.522 118.197 115.700 -0.041 0.000 2.474 365 S HA 0.419 4.890 4.470 0.002 0.000 0.321 365 S C 0.635 175.203 174.600 -0.053 0.000 1.080 365 S CA -0.575 57.592 58.200 -0.056 0.000 1.106 365 S CB -0.802 62.357 63.200 -0.068 0.000 0.984 365 S HN 1.158 nan 8.310 nan 0.000 0.464 366 C N 3.920 123.186 119.300 -0.056 0.000 4.167 366 C HA -0.172 4.289 4.460 0.002 0.000 0.302 366 C C 1.307 176.312 174.990 0.025 0.000 1.384 366 C CA 0.635 59.633 59.018 -0.032 0.000 2.041 366 C CB -3.305 24.378 27.740 -0.095 0.000 1.303 366 C HN 1.234 nan 8.230 nan 0.000 0.718 367 S N -2.772 112.940 115.700 0.019 0.000 2.929 367 S HA -0.199 4.271 4.470 0.002 0.000 0.271 367 S C 0.345 174.964 174.600 0.032 0.000 1.295 367 S CA 1.366 59.580 58.200 0.023 0.000 1.277 367 S CB -0.926 62.295 63.200 0.035 0.000 1.557 367 S HN 1.004 nan 8.310 nan 0.000 0.666 368 S N 2.856 118.592 115.700 0.060 0.000 2.565 368 S HA 0.663 5.133 4.470 0.002 0.000 0.290 368 S C 0.052 174.671 174.600 0.032 0.000 1.150 368 S CA -0.787 57.477 58.200 0.105 0.000 1.058 368 S CB 1.150 64.466 63.200 0.194 0.000 1.032 368 S HN 0.617 nan 8.310 nan 0.000 0.510 369 N N -0.033 118.679 118.700 0.021 0.000 2.405 369 N HA 0.419 5.160 4.740 0.002 0.000 0.285 369 N C -1.439 174.028 175.510 -0.071 0.000 1.262 369 N CA -0.690 52.333 53.050 -0.046 0.000 0.773 369 N CB 0.983 39.431 38.487 -0.066 0.000 1.490 369 N HN 0.281 nan 8.380 nan 0.000 0.486 370 V N 0.551 120.393 119.914 -0.121 0.000 2.530 370 V HA 0.356 4.477 4.120 0.002 0.000 0.282 370 V C 0.534 176.520 176.094 -0.181 0.000 1.048 370 V CA -0.115 62.096 62.300 -0.148 0.000 0.997 370 V CB 0.705 32.444 31.823 -0.141 0.000 0.987 370 V HN 0.834 nan 8.190 nan 0.000 0.477 371 S N 3.375 118.865 115.700 -0.350 0.000 2.709 371 S HA 0.820 5.291 4.470 0.002 0.000 0.302 371 S C -1.153 173.251 174.600 -0.327 0.000 1.127 371 S CA -0.529 57.466 58.200 -0.342 0.000 0.905 371 S CB 2.087 65.047 63.200 -0.400 0.000 1.151 371 S HN 0.632 nan 8.310 nan 0.000 0.510 372 V N 1.106 120.932 119.914 -0.146 0.000 2.823 372 V HA 0.977 5.098 4.120 0.002 0.000 0.312 372 V C -0.344 175.732 176.094 -0.030 0.000 1.072 372 V CA 0.218 62.403 62.300 -0.193 0.000 0.937 372 V CB 1.298 32.874 31.823 -0.412 0.000 1.013 372 V HN 1.299 nan 8.190 nan 0.000 0.430 373 A N 5.328 128.069 122.820 -0.131 0.000 2.533 373 A HA 0.882 5.203 4.320 0.002 0.000 0.293 373 A C -1.728 175.610 177.584 -0.410 0.000 1.228 373 A CA -0.828 51.016 52.037 -0.323 0.000 0.689 373 A CB 1.496 20.128 19.000 -0.614 0.000 1.303 373 A HN 0.845 nan 8.150 nan 0.000 0.444 374 L N 0.814 121.698 121.223 -0.566 0.000 2.317 374 L HA 0.636 4.977 4.340 0.002 0.000 0.281 374 L C 0.897 177.407 176.870 -0.600 0.000 1.024 374 L CA -0.591 53.904 54.840 -0.575 0.000 0.810 374 L CB 1.448 43.102 42.059 -0.674 0.000 1.240 374 L HN 0.929 nan 8.230 nan 0.000 0.427 375 G N 2.249 110.869 108.800 -0.300 0.000 2.606 375 G HA2 0.591 4.552 3.960 0.002 0.000 0.262 375 G HA3 0.591 4.552 3.960 0.002 0.000 0.262 375 G C -2.717 172.210 174.900 0.044 0.000 1.394 375 G CA -1.179 43.843 45.100 -0.130 0.000 1.044 375 G HN 0.342 nan 8.290 nan 0.000 0.553 376 P HA 0.216 nan 4.420 nan 0.000 0.272 376 P C 0.017 177.351 177.300 0.056 0.000 1.230 376 P CA -0.168 62.984 63.100 0.087 0.000 0.788 376 P CB 0.708 32.436 31.700 0.047 0.000 0.949 377 R N 0.997 121.529 120.500 0.053 0.000 3.922 377 R HA -0.177 4.164 4.340 0.002 0.000 0.447 377 R C 1.124 177.443 176.300 0.031 0.000 1.035 377 R CA 1.312 57.430 56.100 0.031 0.000 1.289 377 R CB -2.838 27.473 30.300 0.017 0.000 1.906 377 R HN 1.004 nan 8.270 nan 0.000 0.540 378 G N 0.398 109.230 108.800 0.054 0.000 2.137 378 G HA2 -0.366 3.595 3.960 0.002 0.000 0.237 378 G HA3 -0.366 3.595 3.960 0.002 0.000 0.237 378 G C 0.106 174.980 174.900 -0.044 0.000 1.002 378 G CA 0.531 45.644 45.100 0.022 0.000 0.702 378 G HN 0.374 nan 8.290 nan 0.000 0.515 379 R N 0.031 120.499 120.500 -0.052 0.000 2.490 379 R HA 0.402 4.743 4.340 0.002 0.000 0.280 379 R C 0.801 177.023 176.300 -0.131 0.000 1.077 379 R CA -0.603 55.457 56.100 -0.067 0.000 1.065 379 R CB 0.670 30.945 30.300 -0.040 0.000 1.003 379 R HN 0.275 nan 8.270 nan 0.000 0.470 380 R N 2.287 122.703 120.500 -0.140 0.000 2.522 380 R HA 0.057 4.398 4.340 0.002 0.000 0.284 380 R C -0.115 176.029 176.300 -0.260 0.000 1.032 380 R CA 0.290 56.243 56.100 -0.245 0.000 1.049 380 R CB 0.442 30.596 30.300 -0.244 0.000 0.956 380 R HN 0.195 nan 8.270 nan 0.000 0.422 381 R N 3.317 123.616 120.500 -0.336 0.000 2.513 381 R HA 0.249 4.590 4.340 0.002 0.000 0.301 381 R C -1.125 175.036 176.300 -0.232 0.000 0.968 381 R CA -0.945 55.033 56.100 -0.204 0.000 0.872 381 R CB 1.144 31.365 30.300 -0.132 0.000 1.177 381 R HN 0.496 nan 8.270 nan 0.000 0.444 382 Y N 2.828 123.162 120.300 0.057 0.000 2.352 382 Y HA 0.460 5.011 4.550 0.001 0.000 0.326 382 Y C 0.372 176.360 175.900 0.147 0.000 1.166 382 Y CA -0.395 57.738 58.100 0.055 0.000 1.182 382 Y CB 1.183 39.625 38.460 -0.030 0.000 1.216 382 Y HN 0.562 nan 8.280 nan 0.000 0.474 383 Y N -0.122 120.259 120.300 0.135 0.000 2.656 383 Y HA 0.647 5.197 4.550 0.001 0.000 0.334 383 Y C -2.251 173.720 175.900 0.119 0.000 1.179 383 Y CA -1.758 56.399 58.100 0.094 0.000 1.050 383 Y CB 0.702 39.184 38.460 0.037 0.000 1.308 383 Y HN 0.478 nan 8.280 nan 0.000 0.456 384 L N 2.222 123.553 121.223 0.179 0.000 2.312 384 L HA 0.766 5.107 4.340 0.002 0.000 0.281 384 L C 0.044 177.150 176.870 0.394 0.000 1.070 384 L CA 0.493 55.436 54.840 0.173 0.000 0.805 384 L CB 1.473 43.642 42.059 0.184 0.000 1.174 384 L HN 1.014 nan 8.230 nan 0.000 0.434 385 T N 4.177 118.920 114.554 0.315 0.000 2.754 385 T HA 0.845 5.196 4.350 0.002 0.000 0.296 385 T C -1.299 173.501 174.700 0.166 0.000 1.205 385 T CA -0.610 61.714 62.100 0.373 0.000 1.009 385 T CB 1.153 70.231 68.868 0.350 0.000 1.368 385 T HN 0.843 nan 8.240 nan 0.000 0.509 386 R N 0.528 121.038 120.500 0.015 0.000 2.728 386 R HA 0.485 4.826 4.340 0.002 0.000 0.274 386 R C -1.532 174.570 176.300 -0.330 0.000 1.030 386 R CA -0.999 55.006 56.100 -0.158 0.000 0.876 386 R CB 0.379 30.531 30.300 -0.247 0.000 1.259 386 R HN 0.522 nan 8.270 nan 0.000 0.468 387 D N 1.608 121.826 120.400 -0.304 0.000 2.458 387 D HA 0.049 4.690 4.640 0.002 0.000 0.243 387 D C -1.396 174.507 176.300 -0.663 0.000 1.146 387 D CA -1.259 52.508 54.000 -0.387 0.000 0.877 387 D CB 1.291 41.956 40.800 -0.225 0.000 1.176 387 D HN 0.347 nan 8.370 nan 0.000 0.461 388 P HA 0.022 nan 4.420 nan 0.000 0.249 388 P C 1.128 178.111 177.300 -0.528 0.000 1.229 388 P CA 0.124 62.524 63.100 -1.167 0.000 0.788 388 P CB 0.325 31.228 31.700 -1.329 0.000 1.072 389 T N -0.162 114.191 114.554 -0.334 0.000 2.652 389 T HA -0.134 4.217 4.350 0.002 0.000 0.267 389 T C 1.754 176.390 174.700 -0.106 0.000 1.039 389 T CA 2.398 64.400 62.100 -0.163 0.000 1.153 389 T CB -1.083 67.729 68.868 -0.093 0.000 0.863 389 T HN 0.193 nan 8.240 nan 0.000 0.428 390 T N 2.146 116.641 114.554 -0.098 0.000 2.737 390 T HA -0.043 4.308 4.350 0.002 0.000 0.265 390 T C -0.539 174.133 174.700 -0.048 0.000 1.038 390 T CA 1.148 63.220 62.100 -0.046 0.000 1.144 390 T CB -1.251 67.623 68.868 0.010 0.000 0.866 390 T HN 0.318 nan 8.240 nan 0.000 0.434 391 P HA -0.063 nan 4.420 nan 0.000 0.216 391 P C 1.451 178.808 177.300 0.095 0.000 1.154 391 P CA 1.046 64.177 63.100 0.050 0.000 0.865 391 P CB -0.208 31.517 31.700 0.040 0.000 0.789 392 L N -1.437 119.792 121.223 0.011 0.000 2.044 392 L HA -0.113 4.228 4.340 0.002 0.000 0.205 392 L C 2.549 179.458 176.870 0.066 0.000 1.075 392 L CA 1.436 56.298 54.840 0.037 0.000 0.747 392 L CB -1.298 40.742 42.059 -0.033 0.000 0.903 392 L HN -0.072 nan 8.230 nan 0.000 0.435 393 A N 0.397 123.244 122.820 0.045 0.000 1.917 393 A HA -0.252 4.069 4.320 0.002 0.000 0.219 393 A C 2.400 180.058 177.584 0.123 0.000 1.182 393 A CA 1.901 53.981 52.037 0.073 0.000 0.633 393 A CB -0.529 18.482 19.000 0.018 0.000 0.819 393 A HN 0.343 nan 8.150 nan 0.000 0.448 394 R N -0.864 119.688 120.500 0.087 0.000 2.073 394 R HA 0.040 4.381 4.340 0.002 0.000 0.229 394 R C 2.531 179.006 176.300 0.291 0.000 1.120 394 R CA 1.005 57.184 56.100 0.132 0.000 0.967 394 R CB -0.454 29.872 30.300 0.043 0.000 0.862 394 R HN 0.509 nan 8.270 nan 0.000 0.436 395 A N 1.431 124.440 122.820 0.315 0.000 1.908 395 A HA -0.186 4.135 4.320 0.002 0.000 0.218 395 A C 2.362 180.154 177.584 0.348 0.000 1.181 395 A CA 1.908 54.227 52.037 0.471 0.000 0.627 395 A CB -0.683 18.604 19.000 0.480 0.000 0.818 395 A HN 0.408 nan 8.150 nan 0.000 0.445 396 A N -1.635 121.304 122.820 0.200 0.000 1.898 396 A HA -0.147 4.174 4.320 0.002 0.000 0.216 396 A C 2.091 179.796 177.584 0.201 0.000 1.181 396 A CA 1.312 53.429 52.037 0.134 0.000 0.620 396 A CB -0.787 18.271 19.000 0.096 0.000 0.819 396 A HN 0.833 nan 8.150 nan 0.000 0.442 397 W N 1.024 122.383 121.300 0.099 0.000 2.355 397 W HA -0.137 4.524 4.660 0.001 0.000 0.309 397 W C 1.616 178.212 176.519 0.129 0.000 1.206 397 W CA 1.919 59.319 57.345 0.091 0.000 1.284 397 W CB -0.354 29.138 29.460 0.053 0.000 1.145 397 W HN 0.530 nan 8.180 nan 0.000 0.502 398 E N -0.718 119.769 120.200 0.478 0.000 2.409 398 E HA -0.129 4.222 4.350 0.002 0.000 0.198 398 E C 1.961 178.774 176.600 0.355 0.000 1.024 398 E CA 1.420 58.078 56.400 0.430 0.000 0.861 398 E CB -0.055 29.951 29.700 0.511 0.000 0.788 398 E HN 0.101 nan 8.360 nan 0.000 0.521 399 T N -0.048 114.678 114.554 0.287 0.000 2.812 399 T HA -0.092 4.259 4.350 0.002 0.000 0.264 399 T C 1.906 176.668 174.700 0.104 0.000 1.042 399 T CA 0.958 63.171 62.100 0.190 0.000 1.140 399 T CB 0.080 69.046 68.868 0.165 0.000 0.870 399 T HN 0.089 nan 8.240 nan 0.000 0.445 400 V N 0.377 120.311 119.914 0.033 0.000 2.992 400 V HA 0.275 4.396 4.120 0.002 0.000 0.250 400 V C 0.110 176.173 176.094 -0.051 0.000 1.090 400 V CA 0.490 62.763 62.300 -0.046 0.000 1.101 400 V CB -0.013 31.729 31.823 -0.136 0.000 0.743 400 V HN 0.134 nan 8.190 nan 0.000 0.468 401 R N 1.293 121.766 120.500 -0.044 0.000 2.337 401 R HA 0.319 4.660 4.340 0.002 0.000 0.319 401 R C -0.999 175.417 176.300 0.193 0.000 0.954 401 R CA -0.582 55.542 56.100 0.040 0.000 0.840 401 R CB 0.748 31.031 30.300 -0.029 0.000 1.164 401 R HN 0.560 nan 8.270 nan 0.000 0.472 402 H N 0.899 120.040 119.070 0.117 0.000 2.975 402 H HA 0.140 4.697 4.556 0.001 0.000 0.303 402 H C -0.539 174.878 175.328 0.148 0.000 1.023 402 H CA 0.609 56.747 56.048 0.150 0.000 1.473 402 H CB 0.613 30.444 29.762 0.114 0.000 1.498 402 H HN 0.346 nan 8.280 nan 0.000 0.549 403 S N 6.859 122.375 115.700 -0.307 0.000 2.462 403 S HA 0.152 4.623 4.470 0.002 0.000 0.294 403 S C -1.588 172.747 174.600 -0.441 0.000 1.144 403 S CA -1.146 56.919 58.200 -0.224 0.000 1.088 403 S CB 1.618 64.793 63.200 -0.042 0.000 1.009 403 S HN 0.706 nan 8.310 nan 0.000 0.484 404 P HA 0.069 nan 4.420 nan 0.000 0.218 404 P C -0.200 177.040 177.300 -0.101 0.000 1.149 404 P CA 0.920 63.877 63.100 -0.238 0.000 0.817 404 P CB 0.119 31.520 31.700 -0.498 0.000 0.785 405 I N 0.394 120.913 120.570 -0.084 0.000 2.420 405 I HA 0.218 4.389 4.170 0.002 0.000 0.282 405 I C 0.174 176.268 176.117 -0.037 0.000 1.019 405 I CA -1.650 59.637 61.300 -0.021 0.000 1.130 405 I CB 0.579 38.575 38.000 -0.006 0.000 1.262 405 I HN -0.034 nan 8.210 nan 0.000 0.454 406 N N 3.513 122.180 118.700 -0.056 0.000 2.405 406 N HA 0.329 5.070 4.740 0.002 0.000 0.269 406 N C 0.733 176.201 175.510 -0.069 0.000 1.249 406 N CA -0.273 52.724 53.050 -0.088 0.000 0.974 406 N CB 0.949 39.286 38.487 -0.250 0.000 1.204 406 N HN 0.423 nan 8.380 nan 0.000 0.565 407 S N -1.923 113.755 115.700 -0.036 0.000 2.564 407 S HA 0.004 4.475 4.470 0.002 0.000 0.231 407 S C 1.537 176.133 174.600 -0.007 0.000 1.067 407 S CA -0.344 57.872 58.200 0.026 0.000 0.908 407 S CB -0.769 62.480 63.200 0.082 0.000 0.809 407 S HN 0.781 nan 8.310 nan 0.000 0.491 408 W N 1.758 123.013 121.300 -0.076 0.000 2.342 408 W HA -0.007 4.654 4.660 0.001 0.000 0.297 408 W C 1.506 177.873 176.519 -0.253 0.000 1.213 408 W CA 0.425 57.655 57.345 -0.191 0.000 1.251 408 W CB -0.984 28.123 29.460 -0.588 0.000 1.136 408 W HN 0.354 nan 8.180 nan 0.000 0.526 409 L N 2.852 123.442 121.223 -1.056 0.000 2.093 409 L HA 0.139 4.480 4.340 0.002 0.000 0.208 409 L C 2.670 179.073 176.870 -0.778 0.000 1.085 409 L CA 2.566 56.756 54.840 -1.083 0.000 0.755 409 L CB -1.354 39.746 42.059 -1.598 0.000 0.904 409 L HN 0.056 nan 8.230 nan 0.000 0.435 410 G N -0.767 107.733 108.800 -0.500 0.000 2.440 410 G HA2 -0.335 3.626 3.960 0.002 0.000 0.218 410 G HA3 -0.335 3.626 3.960 0.002 0.000 0.218 410 G C 1.426 176.346 174.900 0.033 0.000 1.154 410 G CA 1.061 46.121 45.100 -0.067 0.000 0.767 410 G HN 0.548 nan 8.290 nan 0.000 0.552 411 N N 0.122 118.898 118.700 0.127 0.000 2.120 411 N HA -0.028 4.713 4.740 0.002 0.000 0.188 411 N C 2.171 177.797 175.510 0.193 0.000 1.024 411 N CA 0.833 54.077 53.050 0.323 0.000 0.852 411 N CB -0.149 38.605 38.487 0.445 0.000 1.003 411 N HN 0.306 nan 8.380 nan 0.000 0.424 412 I N 0.749 121.368 120.570 0.081 0.000 2.226 412 I HA -0.259 3.912 4.170 0.002 0.000 0.245 412 I C 1.844 177.959 176.117 -0.004 0.000 1.100 412 I CA 1.145 62.468 61.300 0.038 0.000 1.374 412 I CB -0.220 37.844 38.000 0.107 0.000 1.057 412 I HN 0.172 nan 8.210 nan 0.000 0.413 413 I N -0.120 120.434 120.570 -0.027 0.000 2.233 413 I HA -0.253 3.918 4.170 0.002 0.000 0.243 413 I C 2.631 178.830 176.117 0.137 0.000 1.093 413 I CA 1.207 62.538 61.300 0.052 0.000 1.380 413 I CB -0.410 37.602 38.000 0.021 0.000 1.067 413 I HN 0.245 nan 8.210 nan 0.000 0.413 414 Q N 0.043 119.861 119.800 0.030 0.000 2.084 414 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 414 Q C 0.847 176.649 176.000 -0.330 0.000 0.978 414 Q CA 1.633 57.351 55.803 -0.142 0.000 0.844 414 Q CB 0.092 28.613 28.738 -0.362 0.000 0.898 414 Q HN 0.542 nan 8.270 nan 0.000 0.426 415 Y N -1.378 118.911 120.300 -0.018 0.000 2.720 415 Y HA 0.343 4.894 4.550 0.001 0.000 0.277 415 Y C 1.335 176.967 175.900 -0.446 0.000 1.144 415 Y CA -0.094 57.875 58.100 -0.219 0.000 1.221 415 Y CB -0.190 38.076 38.460 -0.323 0.000 1.163 415 Y HN 0.073 nan 8.280 nan 0.000 0.537 416 A N 1.376 123.987 122.820 -0.348 0.000 1.929 416 A HA -0.232 4.089 4.320 0.002 0.000 0.221 416 A C -0.319 176.991 177.584 -0.458 0.000 1.211 416 A CA 2.097 53.893 52.037 -0.402 0.000 0.657 416 A CB -1.542 17.209 19.000 -0.415 0.000 0.827 416 A HN 0.294 nan 8.150 nan 0.000 0.462 417 P HA 0.044 nan 4.420 nan 0.000 0.241 417 P C 0.615 177.634 177.300 -0.469 0.000 1.191 417 P CA 1.186 64.002 63.100 -0.473 0.000 0.771 417 P CB -0.613 30.808 31.700 -0.464 0.000 0.929 418 T N -2.819 111.467 114.554 -0.446 0.000 2.918 418 T HA 0.169 4.520 4.350 0.002 0.000 0.302 418 T C 1.254 175.567 174.700 -0.646 0.000 1.045 418 T CA -0.574 61.238 62.100 -0.479 0.000 1.114 418 T CB 0.591 69.044 68.868 -0.692 0.000 0.965 418 T HN -0.116 nan 8.240 nan 0.000 0.540 419 I N 1.952 122.026 120.570 -0.827 0.000 2.361 419 I HA -0.063 4.108 4.170 0.002 0.000 0.251 419 I C 2.069 177.868 176.117 -0.530 0.000 1.133 419 I CA 1.170 61.933 61.300 -0.895 0.000 1.413 419 I CB -0.129 37.127 38.000 -1.241 0.000 1.073 419 I HN 0.881 nan 8.210 nan 0.000 0.424 420 W N -0.300 120.772 121.300 -0.379 0.000 2.418 420 W HA -0.017 4.644 4.660 0.002 0.000 0.292 420 W C 1.892 178.262 176.519 -0.249 0.000 1.213 420 W CA 0.564 57.727 57.345 -0.303 0.000 1.283 420 W CB -1.579 27.742 29.460 -0.231 0.000 1.119 420 W HN -0.058 nan 8.180 nan 0.000 0.542 421 V N 2.470 121.974 119.914 -0.684 0.000 2.307 421 V HA -0.271 3.849 4.120 0.002 0.000 0.245 421 V C 2.878 178.811 176.094 -0.268 0.000 1.045 421 V CA 2.349 64.375 62.300 -0.455 0.000 1.024 421 V CB -0.800 30.654 31.823 -0.617 0.000 0.651 421 V HN 0.055 nan 8.190 nan 0.000 0.449 422 R N -0.563 119.697 120.500 -0.400 0.000 2.073 422 R HA -0.094 4.247 4.340 0.002 0.000 0.234 422 R C 2.272 178.335 176.300 -0.395 0.000 1.134 422 R CA 1.734 57.590 56.100 -0.406 0.000 0.952 422 R CB -0.312 29.611 30.300 -0.627 0.000 0.850 422 R HN 0.436 nan 8.270 nan 0.000 0.433 423 M N -0.545 118.707 119.600 -0.580 0.000 2.394 423 M HA -0.033 4.448 4.480 0.002 0.000 0.266 423 M C 1.906 178.129 176.300 -0.130 0.000 1.098 423 M CA 0.952 55.993 55.300 -0.432 0.000 1.149 423 M CB 0.422 32.702 32.600 -0.534 0.000 1.369 423 M HN -0.014 nan 8.290 nan 0.000 0.450 424 V N -0.534 119.152 119.914 -0.380 0.000 2.602 424 V HA -0.054 4.067 4.120 0.002 0.000 0.235 424 V C 2.041 177.913 176.094 -0.370 0.000 1.087 424 V CA 0.611 62.403 62.300 -0.846 0.000 1.117 424 V CB -0.441 30.830 31.823 -0.920 0.000 0.820 424 V HN 0.212 nan 8.190 nan 0.000 0.490 425 L N -0.437 120.749 121.223 -0.061 0.000 2.017 425 L HA -0.089 4.252 4.340 0.002 0.000 0.208 425 L C 2.368 179.488 176.870 0.417 0.000 1.073 425 L CA 2.088 57.072 54.840 0.241 0.000 0.745 425 L CB -0.753 41.492 42.059 0.311 0.000 0.894 425 L HN 0.246 nan 8.230 nan 0.000 0.432 426 M N -1.744 118.073 119.600 0.362 0.000 2.117 426 M HA -0.204 4.277 4.480 0.002 0.000 0.262 426 M C 2.097 178.888 176.300 0.817 0.000 1.065 426 M CA 1.999 57.643 55.300 0.574 0.000 1.114 426 M CB -0.604 32.174 32.600 0.297 0.000 1.361 426 M HN 0.242 nan 8.290 nan 0.000 0.408 427 T N -1.306 113.686 114.554 0.730 0.000 2.652 427 T HA -0.235 4.116 4.350 0.002 0.000 0.267 427 T C 1.650 176.634 174.700 0.473 0.000 1.039 427 T CA 1.960 64.482 62.100 0.704 0.000 1.153 427 T CB -0.567 68.745 68.868 0.740 0.000 0.863 427 T HN 0.477 nan 8.240 nan 0.000 0.428 428 H N 0.353 119.576 119.070 0.255 0.000 2.321 428 H HA -0.009 4.548 4.556 0.001 0.000 0.300 428 H C 1.805 176.993 175.328 -0.235 0.000 1.087 428 H CA 1.566 57.620 56.048 0.010 0.000 1.319 428 H CB -0.487 29.144 29.762 -0.218 0.000 1.379 428 H HN 0.340 nan 8.280 nan 0.000 0.501 429 F N -0.963 118.956 119.950 -0.052 0.000 2.206 429 F HA -0.023 4.504 4.527 0.001 0.000 0.298 429 F C 2.018 177.670 175.800 -0.248 0.000 1.090 429 F CA 0.730 58.504 58.000 -0.378 0.000 1.323 429 F CB -0.615 37.955 39.000 -0.718 0.000 1.028 429 F HN 0.147 nan 8.300 nan 0.000 0.492 430 F N -0.556 119.510 119.950 0.193 0.000 2.186 430 F HA -0.205 4.324 4.527 0.002 0.000 0.299 430 F C 2.750 178.569 175.800 0.031 0.000 1.090 430 F CA 1.527 59.627 58.000 0.167 0.000 1.307 430 F CB -0.917 38.255 39.000 0.287 0.000 1.019 430 F HN -0.084 nan 8.300 nan 0.000 0.489 431 S N 0.458 116.230 115.700 0.120 0.000 2.353 431 S HA -0.176 4.295 4.470 0.002 0.000 0.222 431 S C 2.188 176.737 174.600 -0.086 0.000 1.035 431 S CA 1.409 59.604 58.200 -0.009 0.000 1.025 431 S CB -0.394 62.782 63.200 -0.040 0.000 0.902 431 S HN 0.183 nan 8.310 nan 0.000 0.440 432 I N 1.746 122.182 120.570 -0.223 0.000 2.226 432 I HA -0.136 4.035 4.170 0.002 0.000 0.245 432 I C 2.307 178.366 176.117 -0.096 0.000 1.100 432 I CA 1.231 62.387 61.300 -0.240 0.000 1.374 432 I CB -1.395 36.327 38.000 -0.464 0.000 1.057 432 I HN 0.376 nan 8.210 nan 0.000 0.413 433 L N -0.610 120.579 121.223 -0.058 0.000 2.141 433 L HA -0.188 4.153 4.340 0.002 0.000 0.209 433 L C 2.649 179.535 176.870 0.027 0.000 1.094 433 L CA 1.141 55.983 54.840 0.003 0.000 0.763 433 L CB -0.397 41.655 42.059 -0.012 0.000 0.908 433 L HN 0.198 nan 8.230 nan 0.000 0.437 434 M N -1.143 118.478 119.600 0.034 0.000 2.200 434 M HA -0.150 4.331 4.480 0.002 0.000 0.265 434 M C 2.315 178.620 176.300 0.008 0.000 1.066 434 M CA 1.163 56.484 55.300 0.036 0.000 1.127 434 M CB -0.222 32.405 32.600 0.044 0.000 1.379 434 M HN 0.058 nan 8.290 nan 0.000 0.420 435 V N 0.667 120.572 119.914 -0.014 0.000 2.332 435 V HA -0.285 3.836 4.120 0.002 0.000 0.248 435 V C 1.981 178.067 176.094 -0.013 0.000 1.055 435 V CA 1.857 64.142 62.300 -0.023 0.000 1.038 435 V CB -0.724 31.071 31.823 -0.047 0.000 0.651 435 V HN 0.565 nan 8.190 nan 0.000 0.450 436 Q N -0.963 118.833 119.800 -0.008 0.000 2.425 436 Q HA 0.024 4.365 4.340 0.002 0.000 0.204 436 Q C 0.649 176.656 176.000 0.012 0.000 0.933 436 Q CA 0.441 56.245 55.803 0.002 0.000 0.939 436 Q CB 0.083 28.826 28.738 0.008 0.000 1.044 436 Q HN 0.598 nan 8.270 nan 0.000 0.513 437 D N 1.044 121.455 120.400 0.018 0.000 2.723 437 D HA -0.137 4.504 4.640 0.002 0.000 0.236 437 D C -0.218 176.104 176.300 0.037 0.000 1.138 437 D CA 1.449 55.466 54.000 0.027 0.000 0.676 437 D CB -1.094 39.718 40.800 0.020 0.000 1.069 437 D HN 0.468 nan 8.370 nan 0.000 0.430 438 T N -3.261 111.321 114.554 0.047 0.000 3.296 438 T HA 0.326 4.677 4.350 0.002 0.000 0.285 438 T C 2.038 176.785 174.700 0.078 0.000 1.014 438 T CA -0.328 61.808 62.100 0.060 0.000 0.920 438 T CB -0.220 68.685 68.868 0.062 0.000 1.143 438 T HN 0.221 nan 8.240 nan 0.000 0.522 439 L N 0.700 121.971 121.223 0.079 0.000 2.013 439 L HA -0.029 4.312 4.340 0.002 0.000 0.212 439 L C 1.377 178.308 176.870 0.102 0.000 1.073 439 L CA 1.470 56.367 54.840 0.097 0.000 0.753 439 L CB -0.218 41.920 42.059 0.131 0.000 0.890 439 L HN 0.349 nan 8.230 nan 0.000 0.432 440 D N 0.515 120.970 120.400 0.092 0.000 2.631 440 D HA 0.120 4.761 4.640 0.002 0.000 0.227 440 D C -0.438 175.912 176.300 0.082 0.000 1.146 440 D CA 0.188 54.240 54.000 0.087 0.000 1.009 440 D CB 0.048 40.892 40.800 0.074 0.000 1.057 440 D HN 0.138 nan 8.370 nan 0.000 0.509 441 Q N 2.150 122.006 119.800 0.094 0.000 2.364 441 Q HA 0.194 4.535 4.340 0.002 0.000 0.251 441 Q C -1.352 174.717 176.000 0.116 0.000 0.927 441 Q CA -0.805 55.057 55.803 0.098 0.000 0.924 441 Q CB 0.687 29.484 28.738 0.098 0.000 1.419 441 Q HN 0.033 nan 8.270 nan 0.000 0.427 442 N N 2.987 121.758 118.700 0.119 0.000 2.454 442 N HA 0.264 5.005 4.740 0.002 0.000 0.260 442 N C -1.036 174.572 175.510 0.164 0.000 1.218 442 N CA 0.643 53.779 53.050 0.143 0.000 0.904 442 N CB 0.472 39.048 38.487 0.149 0.000 1.065 442 N HN 0.420 nan 8.380 nan 0.000 0.462 443 L N 1.794 123.121 121.223 0.173 0.000 2.362 443 L HA 0.438 4.779 4.340 0.002 0.000 0.271 443 L C -0.104 176.916 176.870 0.251 0.000 1.002 443 L CA -0.907 54.039 54.840 0.176 0.000 0.818 443 L CB 1.767 43.874 42.059 0.080 0.000 1.298 443 L HN 0.495 nan 8.230 nan 0.000 0.420 444 N N 2.363 121.195 118.700 0.219 0.000 2.499 444 N HA 0.622 5.363 4.740 0.002 0.000 0.281 444 N C -1.133 174.485 175.510 0.179 0.000 1.098 444 N CA -0.332 52.841 53.050 0.204 0.000 0.979 444 N CB 0.972 39.574 38.487 0.191 0.000 1.121 444 N HN 0.392 nan 8.380 nan 0.000 0.466 445 F N -1.450 118.481 119.950 -0.031 0.000 2.662 445 F HA 0.584 5.112 4.527 0.001 0.000 0.312 445 F C -0.630 175.161 175.800 -0.015 0.000 1.113 445 F CA -1.398 56.538 58.000 -0.106 0.000 0.951 445 F CB 1.336 40.191 39.000 -0.240 0.000 1.344 445 F HN 0.195 nan 8.300 nan 0.000 0.462 446 E N 2.086 122.343 120.200 0.094 0.000 2.216 446 E HA 0.584 4.935 4.350 0.002 0.000 0.279 446 E C -1.295 175.415 176.600 0.184 0.000 0.997 446 E CA -0.650 55.787 56.400 0.060 0.000 0.817 446 E CB 1.500 31.238 29.700 0.063 0.000 1.096 446 E HN 0.785 nan 8.360 nan 0.000 0.393 447 M N 4.599 124.300 119.600 0.170 0.000 2.284 447 M HA 0.228 4.709 4.480 0.002 0.000 0.281 447 M C -1.393 175.119 176.300 0.353 0.000 1.083 447 M CA -0.520 54.914 55.300 0.223 0.000 0.965 447 M CB 0.958 33.551 32.600 -0.012 0.000 1.717 447 M HN 0.675 nan 8.290 nan 0.000 0.479 448 Y N 2.512 122.923 120.300 0.185 0.000 3.491 448 Y HA -0.185 4.366 4.550 0.001 0.000 0.215 448 Y C 1.145 177.108 175.900 0.106 0.000 1.219 448 Y CA 1.968 60.214 58.100 0.242 0.000 1.485 448 Y CB -2.314 36.351 38.460 0.342 0.000 1.450 448 Y HN 1.146 nan 8.280 nan 0.000 0.603 449 G N -0.886 108.038 108.800 0.206 0.000 2.168 449 G HA2 -0.187 3.774 3.960 0.002 0.000 0.263 449 G HA3 -0.187 3.774 3.960 0.002 0.000 0.263 449 G C 0.366 175.267 174.900 0.001 0.000 0.977 449 G CA 0.994 46.138 45.100 0.073 0.000 0.659 449 G HN 1.504 nan 8.290 nan 0.000 0.533 450 S N -1.768 113.932 115.700 -0.000 0.000 2.671 450 S HA 0.830 5.301 4.470 0.002 0.000 0.299 450 S C -0.378 174.088 174.600 -0.223 0.000 1.116 450 S CA -0.295 57.825 58.200 -0.134 0.000 0.912 450 S CB 2.862 65.937 63.200 -0.209 0.000 1.130 450 S HN 1.006 nan 8.310 nan 0.000 0.501 451 V N 1.862 121.563 119.914 -0.356 0.000 2.472 451 V HA 0.542 4.663 4.120 0.002 0.000 0.290 451 V C -1.228 174.410 176.094 -0.760 0.000 1.037 451 V CA -0.376 61.721 62.300 -0.339 0.000 0.908 451 V CB 0.301 32.096 31.823 -0.048 0.000 0.985 451 V HN 0.885 nan 8.190 nan 0.000 0.454 452 Y N 1.300 121.099 120.300 -0.836 0.000 2.605 452 Y HA 0.652 5.203 4.550 0.002 0.000 0.343 452 Y C 0.242 175.686 175.900 -0.760 0.000 1.036 452 Y CA -0.748 56.726 58.100 -1.043 0.000 1.065 452 Y CB 2.338 39.950 38.460 -1.414 0.000 1.288 452 Y HN 0.528 nan 8.280 nan 0.000 0.481 453 S N 1.147 116.739 115.700 -0.181 0.000 2.594 453 S HA 0.820 5.291 4.470 0.002 0.000 0.296 453 S C -1.931 172.871 174.600 0.337 0.000 1.124 453 S CA -0.416 57.891 58.200 0.179 0.000 1.011 453 S CB 0.794 64.152 63.200 0.263 0.000 1.016 453 S HN 0.448 nan 8.310 nan 0.000 0.485 454 V N 4.920 125.089 119.914 0.426 0.000 2.808 454 V HA 0.472 4.593 4.120 0.002 0.000 0.308 454 V C -0.526 175.673 176.094 0.175 0.000 1.099 454 V CA -1.085 61.404 62.300 0.314 0.000 0.920 454 V CB 2.208 34.238 31.823 0.346 0.000 1.014 454 V HN 0.915 nan 8.190 nan 0.000 0.425 455 N N 5.388 124.167 118.700 0.132 0.000 2.442 455 N HA 0.261 5.002 4.740 0.002 0.000 0.265 455 N C -1.822 173.745 175.510 0.095 0.000 1.138 455 N CA -1.691 51.422 53.050 0.105 0.000 0.956 455 N CB 2.018 40.563 38.487 0.097 0.000 1.067 455 N HN 0.269 nan 8.380 nan 0.000 0.474 456 P HA -0.079 nan 4.420 nan 0.000 0.219 456 P C 1.302 178.742 177.300 0.232 0.000 1.146 456 P CA 0.946 64.103 63.100 0.095 0.000 0.808 456 P CB 0.298 31.992 31.700 -0.009 0.000 0.779 457 L N -0.784 120.562 121.223 0.205 0.000 2.456 457 L HA -0.101 4.240 4.340 0.002 0.000 0.224 457 L C 1.063 178.021 176.870 0.146 0.000 1.148 457 L CA 1.118 56.091 54.840 0.222 0.000 0.825 457 L CB -0.606 41.551 42.059 0.162 0.000 0.937 457 L HN -0.004 nan 8.230 nan 0.000 0.450 458 D N -0.420 120.048 120.400 0.115 0.000 2.340 458 D HA 0.050 4.691 4.640 0.002 0.000 0.217 458 D C 2.155 178.497 176.300 0.070 0.000 1.081 458 D CA 0.169 54.207 54.000 0.063 0.000 0.842 458 D CB 0.459 41.281 40.800 0.037 0.000 0.934 458 D HN 0.296 nan 8.370 nan 0.000 0.511 459 L N 0.973 122.278 121.223 0.138 0.000 2.042 459 L HA -0.138 4.203 4.340 0.002 0.000 0.210 459 L C -0.456 176.507 176.870 0.156 0.000 1.076 459 L CA 1.530 56.467 54.840 0.162 0.000 0.749 459 L CB -1.353 40.867 42.059 0.268 0.000 0.893 459 L HN 0.032 nan 8.230 nan 0.000 0.432 460 P HA -0.202 nan 4.420 nan 0.000 0.215 460 P C 1.460 178.815 177.300 0.091 0.000 1.157 460 P CA 1.887 65.010 63.100 0.038 0.000 0.868 460 P CB -0.021 31.508 31.700 -0.286 0.000 0.788 461 A N -0.922 121.888 122.820 -0.017 0.000 1.902 461 A HA -0.177 4.144 4.320 0.002 0.000 0.217 461 A C 2.218 179.801 177.584 -0.003 0.000 1.181 461 A CA 1.511 53.533 52.037 -0.025 0.000 0.623 461 A CB -1.648 17.314 19.000 -0.063 0.000 0.818 461 A HN 0.113 nan 8.150 nan 0.000 0.443 462 I N -0.429 120.140 120.570 -0.003 0.000 2.202 462 I HA -0.235 3.936 4.170 0.002 0.000 0.242 462 I C 2.277 178.406 176.117 0.021 0.000 1.091 462 I CA 1.249 62.518 61.300 -0.050 0.000 1.368 462 I CB -0.272 37.696 38.000 -0.053 0.000 1.058 462 I HN 0.293 nan 8.210 nan 0.000 0.410 463 I N 0.444 121.089 120.570 0.125 0.000 2.252 463 I HA -0.286 3.885 4.170 0.002 0.000 0.245 463 I C 2.620 178.773 176.117 0.060 0.000 1.102 463 I CA 1.434 62.831 61.300 0.161 0.000 1.385 463 I CB -0.389 37.721 38.000 0.183 0.000 1.064 463 I HN 0.295 nan 8.210 nan 0.000 0.414 464 E N 1.178 121.451 120.200 0.122 0.000 2.051 464 E HA -0.310 4.041 4.350 0.002 0.000 0.192 464 E C 2.307 178.917 176.600 0.017 0.000 0.991 464 E CA 1.315 57.767 56.400 0.087 0.000 0.799 464 E CB 0.025 29.857 29.700 0.220 0.000 0.748 464 E HN 0.150 nan 8.360 nan 0.000 0.449 465 R N 0.489 120.985 120.500 -0.006 0.000 2.081 465 R HA -0.072 4.269 4.340 0.002 0.000 0.235 465 R C 2.224 178.477 176.300 -0.077 0.000 1.131 465 R CA 1.469 57.538 56.100 -0.052 0.000 0.960 465 R CB -0.417 29.825 30.300 -0.096 0.000 0.856 465 R HN 0.296 nan 8.270 nan 0.000 0.436 466 L N -1.551 119.606 121.223 -0.110 0.000 2.249 466 L HA -0.003 4.338 4.340 0.002 0.000 0.207 466 L C 1.587 178.216 176.870 -0.401 0.000 1.090 466 L CA 0.800 55.494 54.840 -0.243 0.000 0.802 466 L CB -0.185 41.694 42.059 -0.299 0.000 0.947 466 L HN 0.341 nan 8.230 nan 0.000 0.453 467 H N -0.921 118.108 119.070 -0.068 0.000 2.986 467 H HA 0.300 4.857 4.556 0.001 0.000 0.267 467 H C 0.870 176.124 175.328 -0.124 0.000 1.072 467 H CA 0.698 56.684 56.048 -0.103 0.000 1.202 467 H CB 0.945 30.612 29.762 -0.160 0.000 1.535 467 H HN 0.261 nan 8.280 nan 0.000 0.522 468 G N 1.137 109.924 108.800 -0.021 0.000 2.787 468 G HA2 -0.253 3.708 3.960 0.002 0.000 0.685 468 G HA3 -0.253 3.708 3.960 0.002 0.000 0.685 468 G C 0.780 175.623 174.900 -0.095 0.000 1.437 468 G CA -0.126 44.957 45.100 -0.029 0.000 0.872 468 G HN 0.263 nan 8.290 nan 0.000 0.566 469 L N 0.188 121.416 121.223 0.008 0.000 2.261 469 L HA -0.088 4.253 4.340 0.002 0.000 0.216 469 L C 2.525 179.389 176.870 -0.010 0.000 1.114 469 L CA 1.550 56.451 54.840 0.101 0.000 0.777 469 L CB -0.344 41.842 42.059 0.211 0.000 0.910 469 L HN 0.627 nan 8.230 nan 0.000 0.440 470 D N 0.397 120.761 120.400 -0.059 0.000 2.190 470 D HA -0.209 4.432 4.640 0.002 0.000 0.200 470 D C 2.180 178.374 176.300 -0.178 0.000 0.992 470 D CA 1.434 55.385 54.000 -0.083 0.000 0.854 470 D CB 0.040 40.796 40.800 -0.074 0.000 0.936 470 D HN 0.357 nan 8.370 nan 0.000 0.462 471 A N -0.340 122.270 122.820 -0.350 0.000 2.125 471 A HA -0.130 4.191 4.320 0.002 0.000 0.219 471 A C 1.420 178.776 177.584 -0.379 0.000 1.156 471 A CA 0.773 52.530 52.037 -0.467 0.000 0.671 471 A CB -0.595 18.027 19.000 -0.630 0.000 0.794 471 A HN 0.166 nan 8.150 nan 0.000 0.459 472 F N -0.329 119.628 119.950 0.011 0.000 2.749 472 F HA 0.131 4.659 4.527 0.001 0.000 0.300 472 F C 1.934 177.761 175.800 0.045 0.000 1.103 472 F CA 0.478 58.504 58.000 0.043 0.000 1.342 472 F CB 0.056 39.103 39.000 0.078 0.000 1.098 472 F HN 0.266 nan 8.300 nan 0.000 0.586 473 S N -1.794 113.986 115.700 0.133 0.000 2.847 473 S HA 0.271 4.742 4.470 0.002 0.000 0.254 473 S C 0.324 174.980 174.600 0.093 0.000 1.039 473 S CA -0.447 57.826 58.200 0.121 0.000 1.113 473 S CB -0.350 62.912 63.200 0.102 0.000 1.092 473 S HN 0.007 nan 8.310 nan 0.000 0.620 474 M N 5.098 124.669 119.600 -0.048 0.000 2.284 474 M HA 0.218 4.699 4.480 0.002 0.000 0.351 474 M C 0.230 176.399 176.300 -0.218 0.000 1.443 474 M CA 0.764 55.910 55.300 -0.257 0.000 1.031 474 M CB -0.116 32.235 32.600 -0.414 0.000 1.893 474 M HN 0.590 nan 8.290 nan 0.000 0.456 475 H N 0.983 119.813 119.070 -0.400 0.000 2.943 475 H HA 0.463 5.020 4.556 0.001 0.000 0.323 475 H C -0.723 174.378 175.328 -0.378 0.000 1.296 475 H CA -0.523 55.347 56.048 -0.297 0.000 1.155 475 H CB 0.305 30.009 29.762 -0.095 0.000 1.882 475 H HN 0.513 nan 8.280 nan 0.000 0.553 476 T N 0.865 115.343 114.554 -0.127 0.000 3.506 476 T HA -0.230 4.121 4.350 0.002 0.000 0.407 476 T C -0.393 174.142 174.700 -0.275 0.000 0.766 476 T CA 0.750 62.753 62.100 -0.161 0.000 2.070 476 T CB -2.646 66.126 68.868 -0.159 0.000 1.712 476 T HN 0.434 nan 8.240 nan 0.000 0.692 477 Y N 1.409 121.643 120.300 -0.109 0.000 2.426 477 Y HA 0.298 4.850 4.550 0.002 0.000 0.344 477 Y C 1.516 177.350 175.900 -0.109 0.000 1.256 477 Y CA 0.214 58.270 58.100 -0.073 0.000 1.451 477 Y CB 0.472 38.915 38.460 -0.027 0.000 1.342 477 Y HN 0.562 nan 8.280 nan 0.000 0.600 478 S N 1.074 116.838 115.700 0.106 0.000 2.579 478 S HA 0.009 4.480 4.470 0.002 0.000 0.275 478 S C 0.883 175.482 174.600 -0.001 0.000 1.345 478 S CA -0.632 57.552 58.200 -0.026 0.000 1.031 478 S CB 0.506 63.699 63.200 -0.012 0.000 0.892 478 S HN 0.724 nan 8.310 nan 0.000 0.529 479 H N 1.936 121.018 119.070 0.020 0.000 2.352 479 H HA -0.096 4.461 4.556 0.002 0.000 0.299 479 H C 1.937 177.355 175.328 0.150 0.000 1.097 479 H CA 2.536 58.623 56.048 0.066 0.000 1.311 479 H CB -0.692 29.096 29.762 0.044 0.000 1.377 479 H HN 0.878 nan 8.280 nan 0.000 0.504 480 H N -0.366 118.799 119.070 0.158 0.000 2.387 480 H HA -0.128 4.429 4.556 0.002 0.000 0.299 480 H C 2.375 177.746 175.328 0.071 0.000 1.090 480 H CA 0.976 57.078 56.048 0.089 0.000 1.332 480 H CB 0.413 30.207 29.762 0.054 0.000 1.386 480 H HN 0.288 nan 8.280 nan 0.000 0.516 481 E N 1.353 121.678 120.200 0.208 0.000 2.046 481 E HA -0.105 4.246 4.350 0.002 0.000 0.190 481 E C 2.175 178.845 176.600 0.117 0.000 0.982 481 E CA 0.697 57.190 56.400 0.155 0.000 0.800 481 E CB -0.258 29.564 29.700 0.203 0.000 0.756 481 E HN 0.374 nan 8.360 nan 0.000 0.449 482 L N 0.110 121.410 121.223 0.129 0.000 2.042 482 L HA -0.196 4.144 4.340 0.002 0.000 0.210 482 L C 2.536 179.462 176.870 0.093 0.000 1.076 482 L CA 1.763 56.661 54.840 0.097 0.000 0.749 482 L CB -0.755 41.384 42.059 0.133 0.000 0.893 482 L HN 0.212 nan 8.230 nan 0.000 0.432 483 T N -0.921 113.708 114.554 0.125 0.000 2.684 483 T HA -0.264 4.086 4.350 0.002 0.000 0.267 483 T C 2.022 176.748 174.700 0.043 0.000 1.036 483 T CA 1.593 63.746 62.100 0.089 0.000 1.148 483 T CB -0.215 68.715 68.868 0.102 0.000 0.863 483 T HN 0.257 nan 8.240 nan 0.000 0.436 484 R N 0.406 120.926 120.500 0.033 0.000 2.083 484 R HA -0.090 4.251 4.340 0.002 0.000 0.237 484 R C 2.346 178.616 176.300 -0.050 0.000 1.137 484 R CA 1.311 57.400 56.100 -0.018 0.000 0.951 484 R CB -0.521 29.759 30.300 -0.033 0.000 0.851 484 R HN 0.233 nan 8.270 nan 0.000 0.434 485 V N 0.892 120.784 119.914 -0.038 0.000 2.295 485 V HA -0.229 3.892 4.120 0.002 0.000 0.246 485 V C 2.464 178.541 176.094 -0.029 0.000 1.049 485 V CA 1.976 64.239 62.300 -0.061 0.000 1.024 485 V CB -0.765 31.049 31.823 -0.016 0.000 0.648 485 V HN 0.568 nan 8.190 nan 0.000 0.447 486 A N -0.579 122.247 122.820 0.008 0.000 1.902 486 A HA -0.232 4.089 4.320 0.002 0.000 0.217 486 A C 2.571 180.168 177.584 0.021 0.000 1.181 486 A CA 2.213 54.268 52.037 0.030 0.000 0.623 486 A CB -0.793 18.236 19.000 0.048 0.000 0.818 486 A HN 0.505 nan 8.150 nan 0.000 0.443 487 S N -0.283 115.423 115.700 0.009 0.000 2.368 487 S HA -0.039 4.432 4.470 0.002 0.000 0.225 487 S C 2.156 176.755 174.600 -0.002 0.000 1.030 487 S CA 1.594 59.798 58.200 0.007 0.000 0.999 487 S CB -0.477 62.722 63.200 -0.002 0.000 0.844 487 S HN 0.823 nan 8.310 nan 0.000 0.459 488 A N 1.487 124.288 122.820 -0.032 0.000 1.902 488 A HA 0.090 4.411 4.320 0.002 0.000 0.217 488 A C 2.241 179.812 177.584 -0.022 0.000 1.181 488 A CA 1.401 53.408 52.037 -0.050 0.000 0.623 488 A CB -0.775 18.151 19.000 -0.125 0.000 0.818 488 A HN 0.585 nan 8.150 nan 0.000 0.443 489 L N -1.050 120.168 121.223 -0.008 0.000 2.046 489 L HA -0.189 4.152 4.340 0.002 0.000 0.208 489 L C 2.882 179.763 176.870 0.019 0.000 1.077 489 L CA 1.443 56.298 54.840 0.024 0.000 0.747 489 L CB -0.544 41.558 42.059 0.073 0.000 0.896 489 L HN 0.367 nan 8.230 nan 0.000 0.432 490 R N 0.270 120.788 120.500 0.030 0.000 2.081 490 R HA -0.197 4.144 4.340 0.002 0.000 0.235 490 R C 2.316 178.667 176.300 0.084 0.000 1.131 490 R CA 1.369 57.495 56.100 0.043 0.000 0.960 490 R CB -0.345 29.989 30.300 0.057 0.000 0.856 490 R HN 0.292 nan 8.270 nan 0.000 0.436 491 K N 1.230 121.680 120.400 0.084 0.000 2.103 491 K HA -0.127 4.194 4.320 0.002 0.000 0.207 491 K C 1.732 178.457 176.600 0.208 0.000 1.048 491 K CA 1.281 57.648 56.287 0.133 0.000 0.930 491 K CB 0.017 32.562 32.500 0.074 0.000 0.716 491 K HN 0.155 nan 8.250 nan 0.000 0.444 492 L N -0.303 120.976 121.223 0.093 0.000 2.592 492 L HA 0.172 4.513 4.340 0.002 0.000 0.227 492 L C 0.847 177.614 176.870 -0.171 0.000 1.127 492 L CA 0.338 55.221 54.840 0.071 0.000 0.884 492 L CB 0.331 42.410 42.059 0.033 0.000 1.065 492 L HN 0.532 nan 8.230 nan 0.000 0.457 493 G N 0.902 109.422 108.800 -0.467 0.000 2.225 493 G HA2 -0.232 3.729 3.960 0.002 0.000 0.264 493 G HA3 -0.232 3.729 3.960 0.002 0.000 0.264 493 G C 0.228 174.878 174.900 -0.417 0.000 1.060 493 G CA 0.165 44.656 45.100 -1.016 0.000 0.833 493 G HN 0.476 nan 8.290 nan 0.000 0.498 494 A N -0.067 122.658 122.820 -0.159 0.000 2.293 494 A HA 0.862 5.183 4.320 0.002 0.000 0.302 494 A C -1.514 176.104 177.584 0.057 0.000 1.119 494 A CA -1.409 50.643 52.037 0.026 0.000 0.823 494 A CB 0.781 19.872 19.000 0.151 0.000 1.097 494 A HN 0.187 nan 8.150 nan 0.000 0.491 495 P HA 0.174 nan 4.420 nan 0.000 0.267 495 P C -2.368 174.996 177.300 0.106 0.000 1.200 495 P CA -0.590 62.450 63.100 -0.100 0.000 0.772 495 P CB -0.019 31.351 31.700 -0.549 0.000 0.855 496 P HA 0.092 nan 4.420 nan 0.000 0.274 496 P C 0.759 178.219 177.300 0.267 0.000 1.256 496 P CA -0.117 63.074 63.100 0.152 0.000 0.795 496 P CB 0.776 32.523 31.700 0.077 0.000 1.038 497 L N 0.218 121.612 121.223 0.285 0.000 2.191 497 L HA -0.163 4.178 4.340 0.002 0.000 0.212 497 L C 2.866 179.904 176.870 0.280 0.000 1.103 497 L CA 1.552 56.594 54.840 0.336 0.000 0.769 497 L CB -0.809 41.361 42.059 0.185 0.000 0.908 497 L HN 0.449 nan 8.230 nan 0.000 0.438 498 R N -0.280 120.326 120.500 0.177 0.000 2.120 498 R HA -0.104 4.237 4.340 0.002 0.000 0.234 498 R C 1.910 178.271 176.300 0.103 0.000 1.123 498 R CA 1.441 57.624 56.100 0.139 0.000 0.975 498 R CB -0.955 29.399 30.300 0.090 0.000 0.866 498 R HN 0.118 nan 8.270 nan 0.000 0.446 499 V N 0.309 120.240 119.914 0.027 0.000 2.379 499 V HA -0.146 3.975 4.120 0.002 0.000 0.245 499 V C 1.910 177.932 176.094 -0.120 0.000 1.044 499 V CA 1.601 63.835 62.300 -0.110 0.000 1.036 499 V CB -0.677 30.993 31.823 -0.254 0.000 0.664 499 V HN 0.385 nan 8.190 nan 0.000 0.453 500 W N 0.549 121.919 121.300 0.117 0.000 2.342 500 W HA -0.177 4.484 4.660 0.001 0.000 0.297 500 W C 2.570 179.268 176.519 0.298 0.000 1.213 500 W CA 1.734 59.191 57.345 0.186 0.000 1.251 500 W CB -0.165 29.399 29.460 0.173 0.000 1.136 500 W HN 0.111 nan 8.180 nan 0.000 0.526 501 K N 0.123 120.823 120.400 0.500 0.000 2.097 501 K HA -0.147 4.174 4.320 0.002 0.000 0.205 501 K C 2.023 178.738 176.600 0.192 0.000 1.050 501 K CA 1.727 58.292 56.287 0.464 0.000 0.938 501 K CB -0.294 32.462 32.500 0.428 0.000 0.718 501 K HN -0.023 nan 8.250 nan 0.000 0.442 502 S N 0.686 116.454 115.700 0.115 0.000 2.368 502 S HA -0.107 4.364 4.470 0.002 0.000 0.224 502 S C 1.872 176.473 174.600 0.001 0.000 1.029 502 S CA 1.054 59.269 58.200 0.025 0.000 0.988 502 S CB -0.223 62.974 63.200 -0.006 0.000 0.838 502 S HN 0.357 nan 8.310 nan 0.000 0.462 503 R N 1.121 121.637 120.500 0.027 0.000 2.081 503 R HA -0.081 4.260 4.340 0.002 0.000 0.235 503 R C 2.370 178.683 176.300 0.021 0.000 1.131 503 R CA 1.331 57.440 56.100 0.016 0.000 0.960 503 R CB -0.438 29.873 30.300 0.018 0.000 0.856 503 R HN 0.394 nan 8.270 nan 0.000 0.436 504 A N 0.866 123.745 122.820 0.098 0.000 1.933 504 A HA -0.158 4.163 4.320 0.002 0.000 0.218 504 A C 2.097 179.509 177.584 -0.287 0.000 1.175 504 A CA 1.321 53.323 52.037 -0.059 0.000 0.628 504 A CB -0.388 18.696 19.000 0.139 0.000 0.814 504 A HN 0.339 nan 8.150 nan 0.000 0.444 505 R N -0.514 119.869 120.500 -0.194 0.000 2.096 505 R HA -0.090 4.251 4.340 0.002 0.000 0.235 505 R C 2.401 178.589 176.300 -0.188 0.000 1.127 505 R CA 1.276 57.256 56.100 -0.200 0.000 0.968 505 R CB -0.410 29.814 30.300 -0.128 0.000 0.861 505 R HN 0.517 nan 8.270 nan 0.000 0.440 506 A N 0.486 123.214 122.820 -0.153 0.000 1.930 506 A HA -0.039 4.282 4.320 0.002 0.000 0.215 506 A C 2.322 179.802 177.584 -0.174 0.000 1.176 506 A CA 0.832 52.789 52.037 -0.133 0.000 0.632 506 A CB -0.290 18.654 19.000 -0.093 0.000 0.819 506 A HN 0.092 nan 8.150 nan 0.000 0.445 507 V N 0.363 120.133 119.914 -0.240 0.000 2.343 507 V HA -0.261 3.860 4.120 0.002 0.000 0.247 507 V C 2.669 178.517 176.094 -0.409 0.000 1.051 507 V CA 2.315 64.429 62.300 -0.310 0.000 1.036 507 V CB -0.786 30.795 31.823 -0.403 0.000 0.654 507 V HN 0.693 nan 8.190 nan 0.000 0.451 508 R N 0.309 120.489 120.500 -0.532 0.000 2.081 508 R HA -0.157 4.184 4.340 0.002 0.000 0.235 508 R C 2.297 178.471 176.300 -0.211 0.000 1.131 508 R CA 1.711 57.563 56.100 -0.412 0.000 0.960 508 R CB -0.461 29.630 30.300 -0.349 0.000 0.856 508 R HN 0.463 nan 8.270 nan 0.000 0.436 509 A N 0.233 122.947 122.820 -0.177 0.000 1.908 509 A HA -0.136 4.185 4.320 0.002 0.000 0.218 509 A C 2.204 179.734 177.584 -0.090 0.000 1.181 509 A CA 1.967 53.936 52.037 -0.114 0.000 0.627 509 A CB -0.511 18.429 19.000 -0.100 0.000 0.818 509 A HN 0.456 nan 8.150 nan 0.000 0.445 510 S N -0.276 115.366 115.700 -0.097 0.000 2.387 510 S HA -0.021 4.450 4.470 0.002 0.000 0.226 510 S C 1.812 176.387 174.600 -0.041 0.000 1.026 510 S CA 1.228 59.391 58.200 -0.061 0.000 0.972 510 S CB -0.394 62.772 63.200 -0.057 0.000 0.814 510 S HN 0.501 nan 8.310 nan 0.000 0.477 511 L N 0.944 122.132 121.223 -0.058 0.000 2.017 511 L HA -0.072 4.269 4.340 0.002 0.000 0.208 511 L C 2.215 179.075 176.870 -0.016 0.000 1.073 511 L CA 1.166 55.994 54.840 -0.020 0.000 0.745 511 L CB -0.531 41.501 42.059 -0.046 0.000 0.894 511 L HN 0.280 nan 8.230 nan 0.000 0.432 512 I N -0.193 120.353 120.570 -0.039 0.000 2.226 512 I HA -0.304 3.866 4.170 0.002 0.000 0.245 512 I C 2.694 178.800 176.117 -0.018 0.000 1.100 512 I CA 1.654 62.937 61.300 -0.027 0.000 1.374 512 I CB -0.265 37.711 38.000 -0.041 0.000 1.057 512 I HN 0.355 nan 8.210 nan 0.000 0.413 513 S N 0.549 116.235 115.700 -0.023 0.000 2.507 513 S HA -0.115 4.356 4.470 0.002 0.000 0.235 513 S C 1.925 176.523 174.600 -0.004 0.000 0.988 513 S CA 0.612 58.802 58.200 -0.016 0.000 0.944 513 S CB -0.397 62.790 63.200 -0.021 0.000 0.762 513 S HN 0.417 nan 8.310 nan 0.000 0.526 514 R N 1.024 121.526 120.500 0.003 0.000 2.275 514 R HA 0.298 4.639 4.340 0.002 0.000 0.199 514 R C 1.521 177.831 176.300 0.017 0.000 0.989 514 R CA 0.391 56.500 56.100 0.015 0.000 1.016 514 R CB -0.520 29.798 30.300 0.030 0.000 0.918 514 R HN 0.567 nan 8.270 nan 0.000 0.473 515 G N -0.066 108.742 108.800 0.013 0.000 2.749 515 G HA2 -0.122 3.839 3.960 0.002 0.000 0.242 515 G HA3 -0.122 3.839 3.960 0.002 0.000 0.242 515 G C 0.476 175.389 174.900 0.021 0.000 1.364 515 G CA -0.352 44.756 45.100 0.013 0.000 0.888 515 G HN 0.623 nan 8.290 nan 0.000 0.566 516 G N -0.903 107.908 108.800 0.018 0.000 2.596 516 G HA2 -0.280 3.681 3.960 0.002 0.000 0.295 516 G HA3 -0.280 3.681 3.960 0.002 0.000 0.295 516 G C 1.166 176.079 174.900 0.022 0.000 1.240 516 G CA 1.371 46.484 45.100 0.020 0.000 0.985 516 G HN 1.412 nan 8.290 nan 0.000 0.555 517 K N 0.513 120.932 120.400 0.032 0.000 2.057 517 K HA 0.107 4.428 4.320 0.002 0.000 0.206 517 K C 3.125 179.760 176.600 0.058 0.000 1.050 517 K CA 1.542 57.851 56.287 0.036 0.000 0.935 517 K CB -0.419 32.113 32.500 0.053 0.000 0.715 517 K HN 0.664 nan 8.250 nan 0.000 0.439 518 A N 1.784 124.652 122.820 0.079 0.000 1.917 518 A HA -0.207 4.114 4.320 0.002 0.000 0.219 518 A C 2.387 179.999 177.584 0.047 0.000 1.182 518 A CA 2.134 54.228 52.037 0.096 0.000 0.633 518 A CB -0.702 18.357 19.000 0.097 0.000 0.819 518 A HN 0.360 nan 8.150 nan 0.000 0.448 519 A N -0.792 122.046 122.820 0.030 0.000 1.969 519 A HA 0.075 4.396 4.320 0.002 0.000 0.218 519 A C 2.195 179.794 177.584 0.025 0.000 1.169 519 A CA 1.617 53.663 52.037 0.016 0.000 0.635 519 A CB -0.761 18.247 19.000 0.013 0.000 0.810 519 A HN 0.402 nan 8.150 nan 0.000 0.445 520 V N -0.826 119.102 119.914 0.023 0.000 2.358 520 V HA -0.311 3.810 4.120 0.002 0.000 0.246 520 V C 2.625 178.724 176.094 0.008 0.000 1.047 520 V CA 1.984 64.297 62.300 0.022 0.000 1.035 520 V CB -1.210 30.571 31.823 -0.070 0.000 0.658 520 V HN 0.705 nan 8.190 nan 0.000 0.452 521 C N 0.866 120.149 119.300 -0.028 0.000 2.432 521 C HA -0.077 4.384 4.460 0.002 0.000 0.277 521 C C 2.981 177.940 174.990 -0.053 0.000 1.249 521 C CA 0.826 59.781 59.018 -0.105 0.000 1.725 521 C CB -1.726 25.905 27.740 -0.182 0.000 2.028 521 C HN 0.681 nan 8.230 nan 0.000 0.477 522 G N 0.269 109.069 108.800 -0.000 0.000 2.491 522 G HA2 -0.245 3.716 3.960 0.002 0.000 0.218 522 G HA3 -0.245 3.716 3.960 0.002 0.000 0.218 522 G C 1.785 176.723 174.900 0.063 0.000 1.180 522 G CA 0.799 45.932 45.100 0.055 0.000 0.774 522 G HN 0.600 nan 8.290 nan 0.000 0.562 523 R N -1.204 119.310 120.500 0.023 0.000 2.073 523 R HA 0.010 4.351 4.340 0.002 0.000 0.229 523 R C 2.430 178.645 176.300 -0.143 0.000 1.120 523 R CA 1.283 57.357 56.100 -0.044 0.000 0.967 523 R CB -0.384 29.902 30.300 -0.024 0.000 0.862 523 R HN 0.464 nan 8.270 nan 0.000 0.436 524 Y N 0.613 120.752 120.300 -0.268 0.000 2.231 524 Y HA -0.011 4.540 4.550 0.001 0.000 0.294 524 Y C 2.145 177.775 175.900 -0.451 0.000 1.120 524 Y CA 0.910 58.701 58.100 -0.515 0.000 1.141 524 Y CB -0.198 37.735 38.460 -0.879 0.000 1.022 524 Y HN -0.079 nan 8.280 nan 0.000 0.523 525 L N -1.923 119.172 121.223 -0.214 0.000 2.291 525 L HA -0.108 4.233 4.340 0.002 0.000 0.214 525 L C 0.640 177.246 176.870 -0.441 0.000 1.120 525 L CA 1.133 55.789 54.840 -0.306 0.000 0.799 525 L CB -0.300 41.432 42.059 -0.545 0.000 0.925 525 L HN 0.162 nan 8.230 nan 0.000 0.446 526 F N -1.608 118.291 119.950 -0.085 0.000 2.698 526 F HA 0.188 4.716 4.527 0.002 0.000 0.304 526 F C 1.599 177.074 175.800 -0.542 0.000 1.108 526 F CA -0.379 57.366 58.000 -0.425 0.000 1.263 526 F CB -0.399 38.368 39.000 -0.388 0.000 1.013 526 F HN -0.085 nan 8.300 nan 0.000 0.532 527 N N 1.143 119.749 118.700 -0.157 0.000 2.272 527 N HA -0.199 4.542 4.740 0.002 0.000 0.185 527 N C 1.958 177.421 175.510 -0.077 0.000 1.014 527 N CA 1.616 54.593 53.050 -0.122 0.000 0.870 527 N CB -0.193 38.242 38.487 -0.087 0.000 0.975 527 N HN 0.541 nan 8.380 nan 0.000 0.433 528 W N -0.534 120.795 121.300 0.049 0.000 2.525 528 W HA 0.131 4.792 4.660 0.001 0.000 0.259 528 W C 1.257 177.826 176.519 0.083 0.000 1.253 528 W CA 0.690 58.073 57.345 0.064 0.000 1.262 528 W CB -0.810 28.698 29.460 0.081 0.000 1.122 528 W HN 0.050 nan 8.180 nan 0.000 0.607 529 A N 1.496 123.914 122.820 -0.671 0.000 2.081 529 A HA 0.189 4.510 4.320 0.002 0.000 0.214 529 A C 1.124 178.565 177.584 -0.238 0.000 1.158 529 A CA 0.953 52.609 52.037 -0.635 0.000 0.724 529 A CB -0.814 17.550 19.000 -1.060 0.000 0.826 529 A HN 0.106 nan 8.150 nan 0.000 0.463 530 V N -2.699 117.103 119.914 -0.187 0.000 2.617 530 V HA 0.411 4.532 4.120 0.002 0.000 0.298 530 V C 1.026 177.087 176.094 -0.056 0.000 1.048 530 V CA -0.521 61.712 62.300 -0.111 0.000 0.964 530 V CB 1.465 33.219 31.823 -0.115 0.000 1.004 530 V HN 0.347 nan 8.190 nan 0.000 0.466 531 K N 1.495 121.869 120.400 -0.042 0.000 2.001 531 K HA -0.006 4.315 4.320 0.002 0.000 0.208 531 K C 0.792 177.371 176.600 -0.034 0.000 1.048 531 K CA 1.534 57.806 56.287 -0.026 0.000 0.932 531 K CB -0.167 32.321 32.500 -0.020 0.000 0.715 531 K HN 0.877 nan 8.250 nan 0.000 0.437 532 T N 3.302 117.831 114.554 -0.042 0.000 2.776 532 T HA 0.127 4.478 4.350 0.002 0.000 0.292 532 T C -0.496 174.170 174.700 -0.057 0.000 0.921 532 T CA -0.198 61.875 62.100 -0.045 0.000 1.038 532 T CB 0.691 69.533 68.868 -0.043 0.000 0.910 532 T HN 0.028 nan 8.240 nan 0.000 0.536 533 K N 3.277 123.643 120.400 -0.056 0.000 2.326 533 K HA 0.286 4.607 4.320 0.002 0.000 0.275 533 K C 0.290 176.844 176.600 -0.077 0.000 1.018 533 K CA -0.334 55.913 56.287 -0.067 0.000 0.962 533 K CB 1.161 33.626 32.500 -0.059 0.000 0.953 533 K HN 0.515 nan 8.250 nan 0.000 0.475 534 L N 2.150 123.312 121.223 -0.102 0.000 2.395 534 L HA 0.215 4.556 4.340 0.002 0.000 0.269 534 L C 0.787 177.581 176.870 -0.128 0.000 1.133 534 L CA -0.367 54.402 54.840 -0.117 0.000 0.812 534 L CB 0.444 42.411 42.059 -0.153 0.000 1.125 534 L HN 0.383 nan 8.230 nan 0.000 0.452 535 K N 3.204 123.539 120.400 -0.107 0.000 2.284 535 K HA 0.363 4.684 4.320 0.002 0.000 0.287 535 K C -0.922 175.596 176.600 -0.138 0.000 1.081 535 K CA -0.317 55.914 56.287 -0.094 0.000 0.910 535 K CB 0.384 32.851 32.500 -0.054 0.000 1.088 535 K HN 0.439 nan 8.250 nan 0.000 0.478 536 L N 4.527 125.642 121.223 -0.179 0.000 2.276 536 L HA 0.261 4.602 4.340 0.002 0.000 0.286 536 L C 0.545 177.398 176.870 -0.029 0.000 1.061 536 L CA -0.569 54.094 54.840 -0.295 0.000 0.807 536 L CB 1.149 42.926 42.059 -0.468 0.000 1.177 536 L HN 0.701 nan 8.230 nan 0.000 0.429 537 T N 0.636 115.244 114.554 0.090 0.000 2.945 537 T HA 0.546 4.897 4.350 0.002 0.000 0.286 537 T C -2.628 172.212 174.700 0.233 0.000 1.025 537 T CA -2.444 59.740 62.100 0.140 0.000 1.039 537 T CB 1.506 70.431 68.868 0.095 0.000 1.068 537 T HN 0.203 nan 8.240 nan 0.000 0.497 538 P HA 0.184 nan 4.420 nan 0.000 0.264 538 P C -0.600 176.750 177.300 0.083 0.000 1.193 538 P CA -0.163 63.015 63.100 0.130 0.000 0.763 538 P CB 0.147 31.895 31.700 0.080 0.000 0.810 539 L N 6.980 128.219 121.223 0.027 0.000 2.360 539 L HA 0.159 4.500 4.340 0.002 0.000 0.276 539 L C -1.115 175.735 176.870 -0.032 0.000 1.121 539 L CA -1.442 53.361 54.840 -0.063 0.000 0.845 539 L CB 0.598 42.542 42.059 -0.193 0.000 1.143 539 L HN 0.334 nan 8.230 nan 0.000 0.452 540 P HA -0.165 nan 4.420 nan 0.000 0.218 540 P C 0.863 178.144 177.300 -0.032 0.000 1.148 540 P CA 1.035 64.123 63.100 -0.021 0.000 0.822 540 P CB 0.287 31.977 31.700 -0.016 0.000 0.784 541 E N -0.163 120.008 120.200 -0.047 0.000 2.204 541 E HA -0.102 4.249 4.350 0.002 0.000 0.195 541 E C 2.081 178.647 176.600 -0.057 0.000 0.990 541 E CA 1.263 57.632 56.400 -0.052 0.000 0.821 541 E CB -1.040 28.624 29.700 -0.061 0.000 0.750 541 E HN 0.197 nan 8.360 nan 0.000 0.477 542 A N 1.034 123.823 122.820 -0.052 0.000 1.969 542 A HA -0.144 4.177 4.320 0.002 0.000 0.218 542 A C 2.008 179.561 177.584 -0.051 0.000 1.169 542 A CA 1.174 53.181 52.037 -0.049 0.000 0.635 542 A CB -0.225 18.763 19.000 -0.020 0.000 0.810 542 A HN 0.058 nan 8.150 nan 0.000 0.445 543 R N -1.188 119.290 120.500 -0.037 0.000 2.193 543 R HA 0.028 4.369 4.340 0.002 0.000 0.213 543 R C 1.484 177.758 176.300 -0.043 0.000 1.055 543 R CA 0.587 56.667 56.100 -0.034 0.000 0.995 543 R CB -0.283 30.005 30.300 -0.020 0.000 0.893 543 R HN 0.375 nan 8.270 nan 0.000 0.459 544 L N 0.760 121.954 121.223 -0.047 0.000 2.201 544 L HA -0.046 4.295 4.340 0.002 0.000 0.212 544 L C 0.780 177.607 176.870 -0.071 0.000 1.105 544 L CA 1.277 56.087 54.840 -0.050 0.000 0.775 544 L CB -0.405 41.627 42.059 -0.046 0.000 0.913 544 L HN 0.056 nan 8.230 nan 0.000 0.440 545 L N 0.056 121.221 121.223 -0.096 0.000 2.331 545 L HA 0.162 4.503 4.340 0.002 0.000 0.278 545 L C -0.161 176.620 176.870 -0.149 0.000 1.106 545 L CA -0.257 54.495 54.840 -0.148 0.000 0.824 545 L CB 0.545 42.484 42.059 -0.199 0.000 1.142 545 L HN -0.061 nan 8.230 nan 0.000 0.443 546 D N 3.542 123.843 120.400 -0.164 0.000 2.485 546 D HA 0.258 4.899 4.640 0.002 0.000 0.229 546 D C 0.055 176.233 176.300 -0.203 0.000 1.101 546 D CA -0.304 53.614 54.000 -0.137 0.000 0.906 546 D CB 1.126 41.878 40.800 -0.080 0.000 1.019 546 D HN 0.199 nan 8.370 nan 0.000 0.516 547 L N 2.486 123.579 121.223 -0.216 0.000 2.728 547 L HA 0.109 4.450 4.340 0.002 0.000 0.238 547 L C 2.167 179.031 176.870 -0.010 0.000 1.143 547 L CA 0.333 55.011 54.840 -0.270 0.000 0.937 547 L CB -0.505 41.314 42.059 -0.400 0.000 1.225 547 L HN 0.421 nan 8.230 nan 0.000 0.507 548 S N -1.327 114.375 115.700 0.004 0.000 2.469 548 S HA -0.088 4.383 4.470 0.002 0.000 0.238 548 S C 1.450 176.115 174.600 0.110 0.000 0.998 548 S CA 1.065 59.301 58.200 0.061 0.000 0.957 548 S CB -0.269 62.949 63.200 0.030 0.000 0.764 548 S HN 0.451 nan 8.310 nan 0.000 0.514 549 S N -1.783 113.981 115.700 0.106 0.000 2.843 549 S HA 0.260 4.731 4.470 0.002 0.000 0.249 549 S C 0.497 175.176 174.600 0.131 0.000 1.047 549 S CA -0.602 57.670 58.200 0.120 0.000 1.042 549 S CB -0.673 62.568 63.200 0.067 0.000 0.936 549 S HN 0.522 nan 8.310 nan 0.000 0.531 550 W N 1.930 123.157 121.300 -0.121 0.000 2.350 550 W HA 0.110 4.771 4.660 0.002 0.000 0.289 550 W C 0.859 177.119 176.519 -0.432 0.000 1.215 550 W CA 0.530 57.675 57.345 -0.335 0.000 1.236 550 W CB -0.565 28.583 29.460 -0.520 0.000 1.130 550 W HN 0.487 nan 8.180 nan 0.000 0.541 551 F N -1.337 118.619 119.950 0.011 0.000 2.220 551 F HA -0.067 4.461 4.527 0.001 0.000 0.290 551 F C 2.807 178.611 175.800 0.007 0.000 1.080 551 F CA 1.810 59.746 58.000 -0.106 0.000 1.318 551 F CB -1.444 37.453 39.000 -0.172 0.000 1.063 551 F HN -0.259 nan 8.300 nan 0.000 0.498 552 T N 0.186 114.854 114.554 0.190 0.000 2.788 552 T HA -0.156 4.195 4.350 0.002 0.000 0.268 552 T C 2.115 176.855 174.700 0.065 0.000 1.044 552 T CA 1.815 64.003 62.100 0.146 0.000 1.139 552 T CB -0.810 68.141 68.868 0.138 0.000 0.867 552 T HN 0.141 nan 8.240 nan 0.000 0.454 553 V N 0.065 119.969 119.914 -0.016 0.000 2.688 553 V HA 0.149 4.270 4.120 0.002 0.000 0.256 553 V C 2.697 178.820 176.094 0.048 0.000 1.084 553 V CA 1.825 64.091 62.300 -0.056 0.000 1.103 553 V CB -1.736 29.848 31.823 -0.399 0.000 0.688 553 V HN 0.526 nan 8.190 nan 0.000 0.480 554 G N -0.280 108.501 108.800 -0.032 0.000 2.448 554 G HA2 0.172 4.132 3.960 0.002 0.000 0.218 554 G HA3 0.172 4.132 3.960 0.002 0.000 0.218 554 G C 1.348 176.249 174.900 0.002 0.000 1.135 554 G CA 0.775 45.865 45.100 -0.017 0.000 0.784 554 G HN 1.753 nan 8.290 nan 0.000 0.543 555 A N -1.227 121.597 122.820 0.008 0.000 2.816 555 A HA 0.088 4.409 4.320 0.002 0.000 0.270 555 A C 2.048 179.469 177.584 -0.272 0.000 1.413 555 A CA 1.577 53.589 52.037 -0.042 0.000 0.866 555 A CB -1.899 17.068 19.000 -0.055 0.000 1.032 555 A HN 2.268 nan 8.150 nan 0.000 0.642 556 G N -2.037 106.441 108.800 -0.536 0.000 2.402 556 G HA2 0.049 4.010 3.960 0.002 0.000 0.300 556 G HA3 0.049 4.010 3.960 0.002 0.000 0.300 556 G C 1.386 175.997 174.900 -0.482 0.000 0.987 556 G CA 1.264 45.753 45.100 -1.019 0.000 0.881 556 G HN 2.411 nan 8.290 nan 0.000 0.512 557 G N -1.645 107.019 108.800 -0.226 0.000 3.899 557 G HA2 0.589 4.549 3.960 0.002 0.000 0.293 557 G HA3 0.589 4.549 3.960 0.002 0.000 0.293 557 G C 1.315 176.178 174.900 -0.062 0.000 1.054 557 G CA 1.333 46.359 45.100 -0.123 0.000 0.846 557 G HN 1.749 nan 8.290 nan 0.000 0.525 558 G N 1.088 109.848 108.800 -0.067 0.000 4.163 558 G HA2 -0.353 3.608 3.960 0.002 0.000 0.300 558 G HA3 -0.353 3.608 3.960 0.002 0.000 0.300 558 G C 0.590 175.454 174.900 -0.060 0.000 1.488 558 G CA 0.394 45.466 45.100 -0.047 0.000 1.052 558 G HN 0.428 nan 8.290 nan 0.000 0.687 559 D N 1.994 122.366 120.400 -0.046 0.000 3.008 559 D HA 0.419 5.060 4.640 0.002 0.000 0.242 559 D C 0.191 176.445 176.300 -0.077 0.000 1.222 559 D CA 0.046 54.011 54.000 -0.058 0.000 0.883 559 D CB -0.458 40.321 40.800 -0.035 0.000 1.110 559 D HN 0.320 nan 8.370 nan 0.000 0.455 560 I N 1.251 121.758 120.570 -0.104 0.000 2.498 560 I HA 0.352 4.523 4.170 0.002 0.000 0.290 560 I C -0.784 175.194 176.117 -0.231 0.000 1.032 560 I CA -0.979 60.221 61.300 -0.166 0.000 1.073 560 I CB 1.418 39.356 38.000 -0.104 0.000 1.251 560 I HN -0.087 nan 8.210 nan 0.000 0.426 561 F N 6.139 125.773 119.950 -0.527 0.000 2.529 561 F HA 0.571 5.100 4.527 0.002 0.000 0.320 561 F C -0.873 174.448 175.800 -0.799 0.000 1.118 561 F CA -0.174 57.487 58.000 -0.566 0.000 0.915 561 F CB 1.175 39.944 39.000 -0.384 0.000 1.161 561 F HN 0.396 nan 8.300 nan 0.000 0.445 562 H N 3.235 121.495 119.070 -1.351 0.000 2.806 562 H HA 0.411 4.968 4.556 0.002 0.000 0.367 562 H C -0.657 174.137 175.328 -0.890 0.000 1.136 562 H CA -0.738 54.739 56.048 -0.953 0.000 1.178 562 H CB 2.294 31.692 29.762 -0.606 0.000 1.718 562 H HN 0.559 nan 8.280 nan 0.000 0.540 563 S N 0.621 116.141 115.700 -0.300 0.000 2.686 563 S HA 0.245 4.716 4.470 0.002 0.000 0.270 563 S C 0.344 175.103 174.600 0.266 0.000 1.194 563 S CA -0.834 57.348 58.200 -0.029 0.000 0.990 563 S CB 1.148 64.366 63.200 0.031 0.000 1.029 563 S HN 0.279 nan 8.310 nan 0.000 0.560 564 V N 2.503 122.542 119.914 0.209 0.000 2.521 564 V HA 0.100 4.221 4.120 0.002 0.000 0.286 564 V C 0.127 176.198 176.094 -0.038 0.000 1.034 564 V CA -0.186 62.142 62.300 0.048 0.000 1.045 564 V CB 0.464 32.263 31.823 -0.039 0.000 0.974 564 V HN 0.848 nan 8.190 nan 0.000 0.480 565 S N 5.005 120.615 115.700 -0.149 0.000 2.405 565 S HA 0.386 4.857 4.470 0.002 0.000 0.291 565 S C -0.149 174.373 174.600 -0.131 0.000 1.137 565 S CA -0.322 57.817 58.200 -0.103 0.000 1.061 565 S CB 1.064 64.204 63.200 -0.100 0.000 1.001 565 S HN 0.535 nan 8.310 nan 0.000 0.507 566 V N 0.000 119.869 119.914 -0.075 0.000 2.409 566 V HA 0.000 4.121 4.120 0.002 0.000 0.244 566 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 566 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 566 V HN 0.000 nan 8.190 nan 0.000 0.556