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 1aql_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKLGSVYTEG GFVEGVNKKL SLFGDSIDIF KGIPFAAAPK ALEKPERHPG DATA SEQUENCE WQGTLKAKSF KKRcLQATLT QDSTYGNEDc LYLNIWVPQG RKEVSHDLPV DATA SEQUENCE MIWIYGGAFL MGASQGANFL SNYLYDGEEI ATRGNVIVVT FNYRVGPLGF DATA SEQUENCE LSTGDSNLPG NYGLWDQHMA IAWVKRNIEA FGGDPDNITL FGESAGGASV DATA SEQUENCE SLQTLSPYNK GLIKRAISQS GVGLCPWAIQ QDPLFWAKRI AEKVGcPVDD DATA SEQUENCE TSKMAGcLKI TDPRALTLAY KLPLGSTEYP KLHYLSFVPV IDGDFIPDDP DATA SEQUENCE VNLYANAADV DYIAGTNDMD GHLFVGMDVP AINSNKQDVT EEDFYKLVSG DATA SEQUENCE LTVTKGLRGA NATYEVYTEP WAQDSSQETR KKTMVDLETD ILFLIPTKIA DATA SEQUENCE VAQHKSHAKS ANTYTYLFSQ PSRMPIYPKW MGADHADDLQ YVFGKPFATP DATA SEQUENCE LGYRAQDRTV SKAMIAYWTN FARTGDPNTG HSTVPANWDP YTLEDDNYLE DATA SEQUENCE INKQMDSNSM KLHLRTNYLQ FWTQTYQALP TV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.626 177.584 0.070 0.000 1.274 1 A CA 0.000 52.078 52.037 0.068 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 K N 0.500 120.946 120.400 0.076 0.000 2.579 2 K HA 0.505 4.826 4.320 0.001 0.000 0.257 2 K C -0.667 175.994 176.600 0.102 0.000 0.950 2 K CA -0.840 55.495 56.287 0.080 0.000 0.862 2 K CB 1.018 33.549 32.500 0.052 0.000 1.317 2 K HN 0.497 nan 8.250 nan 0.000 0.436 3 L N 2.577 123.891 121.223 0.151 0.000 2.131 3 L HA 0.013 4.353 4.340 0.001 0.000 0.210 3 L C 1.371 178.339 176.870 0.163 0.000 1.092 3 L CA 2.905 57.857 54.840 0.187 0.000 0.759 3 L CB -1.041 41.219 42.059 0.336 0.000 0.903 3 L HN 1.220 nan 8.230 nan 0.000 0.435 4 G N -1.586 107.302 108.800 0.147 0.000 2.565 4 G HA2 -0.341 3.619 3.960 0.001 0.000 0.295 4 G HA3 -0.341 3.619 3.960 0.001 0.000 0.295 4 G C 0.227 175.239 174.900 0.186 0.000 1.165 4 G CA 0.239 45.410 45.100 0.120 0.000 0.977 4 G HN 0.435 nan 8.290 nan 0.000 0.546 5 S N -0.139 115.659 115.700 0.164 0.000 2.562 5 S HA 0.612 5.083 4.470 0.001 0.000 0.275 5 S C 0.172 174.899 174.600 0.212 0.000 1.281 5 S CA -0.115 58.220 58.200 0.225 0.000 1.045 5 S CB 1.760 65.074 63.200 0.190 0.000 0.962 5 S HN 1.072 nan 8.310 nan 0.000 0.503 6 V N 2.659 122.680 119.914 0.177 0.000 2.864 6 V HA 0.390 4.511 4.120 0.001 0.000 0.314 6 V C -1.322 174.750 176.094 -0.037 0.000 1.073 6 V CA -0.876 61.359 62.300 -0.108 0.000 0.956 6 V CB 1.632 33.001 31.823 -0.757 0.000 1.023 6 V HN 0.830 nan 8.190 nan 0.000 0.435 7 Y N 3.257 123.365 120.300 -0.320 0.000 2.491 7 Y HA 0.527 5.077 4.550 0.001 0.000 0.334 7 Y C 0.724 176.376 175.900 -0.414 0.000 0.969 7 Y CA -0.591 57.196 58.100 -0.521 0.000 1.241 7 Y CB 0.814 38.918 38.460 -0.593 0.000 1.105 7 Y HN 0.911 nan 8.280 nan 0.000 0.503 8 T N 0.305 114.403 114.554 -0.760 0.000 2.814 8 T HA 0.171 4.522 4.350 0.001 0.000 0.284 8 T C 1.107 175.229 174.700 -0.963 0.000 0.998 8 T CA 0.085 61.831 62.100 -0.591 0.000 0.935 8 T CB 0.906 69.759 68.868 -0.025 0.000 1.167 8 T HN 0.729 nan 8.240 nan 0.000 0.545 9 E N -0.284 119.550 120.200 -0.609 0.000 2.208 9 E HA 0.072 4.423 4.350 0.001 0.000 0.193 9 E C 1.900 178.214 176.600 -0.477 0.000 0.988 9 E CA 0.801 56.899 56.400 -0.503 0.000 0.828 9 E CB -0.684 28.843 29.700 -0.287 0.000 0.763 9 E HN 0.773 nan 8.360 nan 0.000 0.478 10 G N 0.181 108.700 108.800 -0.468 0.000 2.939 10 G HA2 0.440 4.401 3.960 0.001 0.000 0.210 10 G HA3 0.440 4.401 3.960 0.001 0.000 0.210 10 G C 0.480 174.395 174.900 -1.642 0.000 1.160 10 G CA 0.147 44.816 45.100 -0.718 0.000 0.770 10 G HN 0.590 nan 8.290 nan 0.000 0.543 11 G N -1.049 106.912 108.800 -1.398 0.000 2.352 11 G HA2 0.289 4.249 3.960 0.001 0.000 0.283 11 G HA3 0.289 4.249 3.960 0.001 0.000 0.283 11 G C -1.537 173.056 174.900 -0.511 0.000 1.308 11 G CA -1.176 43.238 45.100 -1.143 0.000 0.892 11 G HN 0.040 nan 8.290 nan 0.000 0.504 12 F N 0.957 120.993 119.950 0.145 0.000 2.411 12 F HA 0.573 5.100 4.527 0.001 0.000 0.350 12 F C 1.061 177.145 175.800 0.472 0.000 1.114 12 F CA -0.262 57.924 58.000 0.310 0.000 1.135 12 F CB 1.811 40.968 39.000 0.262 0.000 1.120 12 F HN 0.456 nan 8.300 nan 0.000 0.495 13 V N 0.423 120.641 119.914 0.508 0.000 2.919 13 V HA 0.705 4.825 4.120 0.001 0.000 0.316 13 V C -0.861 175.487 176.094 0.424 0.000 1.077 13 V CA -0.766 61.811 62.300 0.462 0.000 0.977 13 V CB 1.941 34.031 31.823 0.444 0.000 1.039 13 V HN 0.815 nan 8.190 nan 0.000 0.441 14 E N 1.030 121.467 120.200 0.394 0.000 2.294 14 E HA 0.638 4.989 4.350 0.001 0.000 0.272 14 E C -0.371 176.346 176.600 0.195 0.000 0.896 14 E CA -0.205 56.388 56.400 0.321 0.000 0.802 14 E CB 1.853 31.669 29.700 0.193 0.000 1.267 14 E HN 1.168 nan 8.360 nan 0.000 0.406 15 G N 1.634 110.420 108.800 -0.022 0.000 3.107 15 G HA2 0.630 4.590 3.960 0.001 0.000 0.232 15 G HA3 0.630 4.590 3.960 0.001 0.000 0.232 15 G C -0.265 174.397 174.900 -0.397 0.000 1.339 15 G CA -0.153 44.705 45.100 -0.403 0.000 1.033 15 G HN 0.466 nan 8.290 nan 0.000 0.567 16 V N -1.282 118.384 119.914 -0.414 0.000 3.109 16 V HA 0.692 4.812 4.120 0.001 0.000 0.317 16 V C -0.377 175.573 176.094 -0.241 0.000 1.074 16 V CA -1.120 61.028 62.300 -0.254 0.000 1.033 16 V CB 1.863 33.583 31.823 -0.171 0.000 1.111 16 V HN 0.745 nan 8.190 nan 0.000 0.458 17 N N 1.824 120.449 118.700 -0.124 0.000 2.399 17 N HA 0.384 5.125 4.740 0.001 0.000 0.284 17 N C -1.470 174.022 175.510 -0.030 0.000 1.025 17 N CA -0.564 52.448 53.050 -0.064 0.000 0.885 17 N CB 2.191 40.659 38.487 -0.031 0.000 1.339 17 N HN 0.902 nan 8.380 nan 0.000 0.487 18 K N 2.882 123.280 120.400 -0.002 0.000 2.323 18 K HA 0.306 4.627 4.320 0.001 0.000 0.259 18 K C -0.634 175.986 176.600 0.033 0.000 0.947 18 K CA -0.637 55.660 56.287 0.017 0.000 0.819 18 K CB 1.167 33.688 32.500 0.035 0.000 1.109 18 K HN 0.382 nan 8.250 nan 0.000 0.429 19 K N 4.574 124.990 120.400 0.027 0.000 2.339 19 K HA 0.119 4.439 4.320 0.001 0.000 0.286 19 K C 0.559 177.183 176.600 0.040 0.000 1.050 19 K CA -0.108 56.199 56.287 0.033 0.000 0.956 19 K CB 0.869 33.382 32.500 0.021 0.000 0.990 19 K HN 0.500 nan 8.250 nan 0.000 0.475 20 L N 0.906 122.161 121.223 0.053 0.000 2.185 20 L HA -0.020 4.321 4.340 0.001 0.000 0.198 20 L C 1.147 178.052 176.870 0.058 0.000 1.079 20 L CA 0.626 55.500 54.840 0.057 0.000 0.780 20 L CB -0.130 41.969 42.059 0.066 0.000 0.955 20 L HN 0.726 nan 8.230 nan 0.000 0.462 21 S N -1.941 113.807 115.700 0.080 0.000 2.874 21 S HA 0.360 4.831 4.470 0.001 0.000 0.318 21 S C 0.409 175.019 174.600 0.016 0.000 1.109 21 S CA -0.755 57.493 58.200 0.080 0.000 0.878 21 S CB 1.158 64.486 63.200 0.213 0.000 1.307 21 S HN -0.082 nan 8.310 nan 0.000 0.592 22 L N -0.321 120.832 121.223 -0.117 0.000 2.446 22 L HA 0.345 4.685 4.340 0.001 0.000 0.219 22 L C 1.032 177.758 176.870 -0.239 0.000 1.116 22 L CA 0.913 55.612 54.840 -0.235 0.000 0.844 22 L CB -1.403 40.435 42.059 -0.368 0.000 0.970 22 L HN 0.645 nan 8.230 nan 0.000 0.457 23 F N 0.384 120.340 119.950 0.009 0.000 2.754 23 F HA 0.246 4.774 4.527 0.001 0.000 0.303 23 F C 1.775 177.584 175.800 0.016 0.000 1.196 23 F CA 0.606 58.613 58.000 0.011 0.000 1.416 23 F CB -0.677 38.329 39.000 0.010 0.000 1.092 23 F HN 0.253 nan 8.300 nan 0.000 0.541 24 G N -0.222 108.659 108.800 0.135 0.000 2.143 24 G HA2 -0.266 3.694 3.960 0.001 0.000 0.249 24 G HA3 -0.266 3.694 3.960 0.001 0.000 0.249 24 G C -0.295 174.667 174.900 0.104 0.000 0.981 24 G CA -0.266 44.893 45.100 0.098 0.000 0.665 24 G HN 0.274 nan 8.290 nan 0.000 0.528 25 D N 1.119 121.597 120.400 0.129 0.000 2.425 25 D HA 0.525 5.166 4.640 0.001 0.000 0.247 25 D C 0.838 177.187 176.300 0.082 0.000 1.147 25 D CA 1.113 55.176 54.000 0.105 0.000 0.879 25 D CB 1.387 42.257 40.800 0.116 0.000 1.179 25 D HN 0.642 nan 8.370 nan 0.000 0.456 26 S N 1.153 116.899 115.700 0.076 0.000 2.697 26 S HA 0.755 5.225 4.470 0.001 0.000 0.289 26 S C -0.505 174.143 174.600 0.080 0.000 1.149 26 S CA -1.025 57.216 58.200 0.068 0.000 0.850 26 S CB 1.824 65.059 63.200 0.059 0.000 1.151 26 S HN 0.452 nan 8.310 nan 0.000 0.491 27 I N 1.126 121.744 120.570 0.079 0.000 2.563 27 I HA 0.302 4.473 4.170 0.001 0.000 0.285 27 I C -1.816 174.345 176.117 0.073 0.000 1.123 27 I CA -0.429 60.937 61.300 0.110 0.000 1.059 27 I CB 1.368 39.456 38.000 0.146 0.000 1.229 27 I HN 0.639 nan 8.210 nan 0.000 0.442 28 D N 8.675 129.121 120.400 0.077 0.000 2.348 28 D HA 0.399 5.040 4.640 0.001 0.000 0.253 28 D C -0.293 175.929 176.300 -0.130 0.000 1.161 28 D CA 0.501 54.473 54.000 -0.047 0.000 0.876 28 D CB 1.636 42.497 40.800 0.102 0.000 1.160 28 D HN 0.389 nan 8.370 nan 0.000 0.459 29 I N 2.901 123.242 120.570 -0.383 0.000 2.410 29 I HA 0.266 4.437 4.170 0.001 0.000 0.286 29 I C -0.686 175.054 176.117 -0.628 0.000 1.009 29 I CA -0.775 60.238 61.300 -0.478 0.000 1.111 29 I CB 0.856 38.641 38.000 -0.360 0.000 1.262 29 I HN 0.051 nan 8.210 nan 0.000 0.443 30 F N 5.307 125.062 119.950 -0.324 0.000 2.402 30 F HA 0.507 5.034 4.527 0.001 0.000 0.355 30 F C 0.029 175.623 175.800 -0.344 0.000 1.123 30 F CA -0.703 57.183 58.000 -0.190 0.000 1.021 30 F CB 1.333 40.356 39.000 0.040 0.000 1.160 30 F HN 0.243 nan 8.300 nan 0.000 0.451 31 K N 1.399 121.688 120.400 -0.186 0.000 2.376 31 K HA 0.683 5.004 4.320 0.001 0.000 0.257 31 K C 0.355 176.882 176.600 -0.122 0.000 0.939 31 K CA -0.822 55.314 56.287 -0.251 0.000 0.809 31 K CB 2.000 34.157 32.500 -0.571 0.000 1.121 31 K HN 0.795 nan 8.250 nan 0.000 0.425 32 G N 2.494 111.275 108.800 -0.031 0.000 2.135 32 G HA2 -0.194 3.767 3.960 0.001 0.000 0.183 32 G HA3 -0.194 3.767 3.960 0.001 0.000 0.183 32 G C -0.119 174.784 174.900 0.004 0.000 1.004 32 G CA -0.707 44.341 45.100 -0.086 0.000 0.677 32 G HN 0.540 nan 8.290 nan 0.000 0.512 33 I N 2.869 123.472 120.570 0.056 0.000 2.396 33 I HA 0.240 4.411 4.170 0.001 0.000 0.289 33 I C -1.514 174.612 176.117 0.014 0.000 1.056 33 I CA -2.063 59.246 61.300 0.016 0.000 1.365 33 I CB 1.076 39.095 38.000 0.033 0.000 1.407 33 I HN -0.047 nan 8.210 nan 0.000 0.509 34 P HA 0.010 nan 4.420 nan 0.000 0.276 34 P C -0.136 176.984 177.300 -0.301 0.000 1.235 34 P CA -0.012 62.878 63.100 -0.348 0.000 0.772 34 P CB 0.532 31.823 31.700 -0.683 0.000 0.871 35 F N 1.409 121.035 119.950 -0.540 0.000 2.678 35 F HA 0.713 5.241 4.527 0.001 0.000 0.305 35 F C 0.182 175.888 175.800 -0.158 0.000 1.090 35 F CA -0.907 56.773 58.000 -0.535 0.000 1.272 35 F CB 0.072 38.634 39.000 -0.730 0.000 1.060 35 F HN 0.395 nan 8.300 nan 0.000 0.576 36 A N 0.505 123.031 122.820 -0.490 0.000 2.586 36 A HA 0.805 5.125 4.320 0.001 0.000 0.290 36 A C -1.124 176.363 177.584 -0.161 0.000 1.086 36 A CA -0.624 51.233 52.037 -0.300 0.000 0.665 36 A CB 0.190 18.890 19.000 -0.500 0.000 1.279 36 A HN 0.616 nan 8.150 nan 0.000 0.423 37 A N 0.348 123.155 122.820 -0.022 0.000 2.322 37 A HA 0.716 5.037 4.320 0.001 0.000 0.269 37 A C 0.821 178.347 177.584 -0.096 0.000 1.094 37 A CA 0.209 52.268 52.037 0.037 0.000 0.807 37 A CB -0.009 18.965 19.000 -0.044 0.000 1.047 37 A HN 2.547 nan 8.150 nan 0.000 0.487 38 A N 3.268 126.046 122.820 -0.071 0.000 2.591 38 A HA 0.407 4.727 4.320 0.001 0.000 0.244 38 A C -1.704 175.819 177.584 -0.103 0.000 1.031 38 A CA -0.316 51.666 52.037 -0.092 0.000 0.767 38 A CB -0.768 18.209 19.000 -0.039 0.000 0.942 38 A HN 0.660 nan 8.150 nan 0.000 0.514 39 P HA 0.203 nan 4.420 nan 0.000 0.275 39 P C -0.942 176.285 177.300 -0.123 0.000 1.227 39 P CA -0.152 62.869 63.100 -0.131 0.000 0.781 39 P CB 0.693 32.316 31.700 -0.128 0.000 0.906 40 K N 1.965 122.277 120.400 -0.146 0.000 2.276 40 K HA 0.454 4.775 4.320 0.001 0.000 0.285 40 K C 0.399 176.889 176.600 -0.183 0.000 1.062 40 K CA -0.602 55.602 56.287 -0.138 0.000 0.918 40 K CB 0.551 32.971 32.500 -0.134 0.000 1.055 40 K HN 0.490 nan 8.250 nan 0.000 0.477 41 A N 4.050 126.784 122.820 -0.143 0.000 2.589 41 A HA -0.122 4.199 4.320 0.001 0.000 0.265 41 A C 0.616 178.051 177.584 -0.249 0.000 0.973 41 A CA 0.313 52.258 52.037 -0.155 0.000 0.902 41 A CB -0.981 17.962 19.000 -0.095 0.000 0.846 41 A HN 0.989 nan 8.150 nan 0.000 0.489 42 L N -0.426 120.573 121.223 -0.373 0.000 3.660 42 L HA -0.212 4.128 4.340 0.001 0.000 0.440 42 L C 0.081 176.374 176.870 -0.963 0.000 1.262 42 L CA 1.139 55.569 54.840 -0.684 0.000 0.837 42 L CB -1.726 40.200 42.059 -0.222 0.000 1.689 42 L HN 0.981 nan 8.230 nan 0.000 0.890 43 E N 0.020 119.647 120.200 -0.954 0.000 2.390 43 E HA 0.485 4.836 4.350 0.001 0.000 0.277 43 E C -0.574 175.732 176.600 -0.490 0.000 0.939 43 E CA -0.929 55.109 56.400 -0.605 0.000 0.769 43 E CB 1.395 30.901 29.700 -0.323 0.000 1.251 43 E HN 0.095 nan 8.360 nan 0.000 0.450 44 K N 3.656 123.855 120.400 -0.334 0.000 2.489 44 K HA 0.127 4.448 4.320 0.001 0.000 0.278 44 K C -1.968 174.474 176.600 -0.262 0.000 1.000 44 K CA -0.921 55.148 56.287 -0.364 0.000 1.012 44 K CB 0.048 32.186 32.500 -0.604 0.000 0.903 44 K HN 0.409 nan 8.250 nan 0.000 0.485 45 P HA 0.008 nan 4.420 nan 0.000 0.274 45 P C -1.095 176.133 177.300 -0.120 0.000 1.231 45 P CA -0.153 62.866 63.100 -0.134 0.000 0.790 45 P CB 0.792 32.442 31.700 -0.083 0.000 0.951 46 E N 1.004 121.142 120.200 -0.104 0.000 2.320 46 E HA 0.496 4.847 4.350 0.001 0.000 0.264 46 E C -0.333 176.245 176.600 -0.037 0.000 0.923 46 E CA -1.274 55.086 56.400 -0.066 0.000 0.796 46 E CB 1.428 31.086 29.700 -0.071 0.000 1.262 46 E HN 0.219 nan 8.360 nan 0.000 0.428 47 R N 0.271 120.776 120.500 0.008 0.000 2.861 47 R HA 0.055 4.396 4.340 0.001 0.000 0.268 47 R C -0.142 176.201 176.300 0.072 0.000 1.027 47 R CA -0.072 56.066 56.100 0.062 0.000 1.163 47 R CB 0.079 30.427 30.300 0.080 0.000 1.060 47 R HN 0.532 nan 8.270 nan 0.000 0.483 48 H N 2.058 121.152 119.070 0.041 0.000 2.582 48 H HA 0.111 4.667 4.556 0.001 0.000 0.345 48 H C -1.312 174.068 175.328 0.086 0.000 1.104 48 H CA -1.548 54.538 56.048 0.063 0.000 1.390 48 H CB 1.155 31.008 29.762 0.150 0.000 1.461 48 H HN 0.343 nan 8.280 nan 0.000 0.551 49 P HA 0.087 nan 4.420 nan 0.000 0.220 49 P C 0.046 177.319 177.300 -0.045 0.000 1.148 49 P CA 1.403 64.405 63.100 -0.162 0.000 0.803 49 P CB 0.390 31.957 31.700 -0.222 0.000 0.782 50 G N -0.255 108.601 108.800 0.093 0.000 2.408 50 G HA2 0.169 4.130 3.960 0.001 0.000 0.682 50 G HA3 0.169 4.130 3.960 0.001 0.000 0.682 50 G C -1.771 173.373 174.900 0.407 0.000 1.303 50 G CA -0.607 44.603 45.100 0.183 0.000 0.966 50 G HN 0.377 nan 8.290 nan 0.000 0.560 51 W N -1.395 120.008 121.300 0.173 0.000 3.038 51 W HA 0.756 5.417 4.660 0.001 0.000 0.347 51 W C 0.641 177.249 176.519 0.148 0.000 1.219 51 W CA -0.532 56.911 57.345 0.165 0.000 1.142 51 W CB 0.252 29.832 29.460 0.200 0.000 1.484 51 W HN 0.761 nan 8.180 nan 0.000 0.586 52 Q N 1.200 121.220 119.800 0.367 0.000 1.596 52 Q HA 0.226 4.566 4.340 0.001 0.000 0.476 52 Q C 1.633 177.781 176.000 0.247 0.000 0.959 52 Q CA 2.150 58.098 55.803 0.241 0.000 0.901 52 Q CB -1.102 27.767 28.738 0.217 0.000 0.932 52 Q HN 0.752 nan 8.270 nan 0.000 0.389 53 G N -0.731 108.249 108.800 0.300 0.000 2.766 53 G HA2 0.213 4.174 3.960 0.001 0.000 0.206 53 G HA3 0.213 4.174 3.960 0.001 0.000 0.206 53 G C -0.427 174.719 174.900 0.410 0.000 2.072 53 G CA -0.012 45.257 45.100 0.282 0.000 0.798 53 G HN 0.304 nan 8.290 nan 0.000 0.703 54 T N 1.017 115.761 114.554 0.317 0.000 2.758 54 T HA 0.507 4.858 4.350 0.001 0.000 0.285 54 T C -0.706 174.181 174.700 0.311 0.000 0.981 54 T CA -0.156 62.149 62.100 0.340 0.000 0.965 54 T CB 1.541 70.521 68.868 0.187 0.000 0.927 54 T HN 0.294 nan 8.240 nan 0.000 0.448 55 L N 4.038 125.477 121.223 0.360 0.000 2.275 55 L HA 0.481 4.822 4.340 0.001 0.000 0.288 55 L C -0.070 176.859 176.870 0.099 0.000 1.046 55 L CA -0.711 54.193 54.840 0.105 0.000 0.805 55 L CB 0.495 42.413 42.059 -0.236 0.000 1.193 55 L HN 0.276 nan 8.230 nan 0.000 0.426 56 K N 5.517 125.938 120.400 0.034 0.000 2.262 56 K HA 0.253 4.574 4.320 0.001 0.000 0.288 56 K C 0.024 176.617 176.600 -0.012 0.000 1.090 56 K CA -0.031 56.272 56.287 0.025 0.000 0.918 56 K CB 1.215 33.715 32.500 0.001 0.000 1.139 56 K HN 0.694 nan 8.250 nan 0.000 0.462 57 A N 4.121 126.963 122.820 0.038 0.000 3.074 57 A HA 0.012 4.332 4.320 0.001 0.000 0.251 57 A C 1.084 178.618 177.584 -0.084 0.000 1.695 57 A CA -0.216 51.829 52.037 0.014 0.000 1.343 57 A CB -0.475 18.643 19.000 0.196 0.000 1.078 57 A HN 0.662 nan 8.150 nan 0.000 0.644 58 K N -1.141 119.193 120.400 -0.110 0.000 2.374 58 K HA 0.345 4.666 4.320 0.001 0.000 0.196 58 K C -0.041 176.442 176.600 -0.195 0.000 1.023 58 K CA 0.231 56.429 56.287 -0.148 0.000 1.103 58 K CB 0.293 32.731 32.500 -0.103 0.000 0.848 58 K HN 0.222 nan 8.250 nan 0.000 0.528 59 S N -0.093 115.477 115.700 -0.217 0.000 2.596 59 S HA 0.432 4.902 4.470 0.001 0.000 0.270 59 S C -1.260 173.196 174.600 -0.240 0.000 1.155 59 S CA -0.932 57.118 58.200 -0.251 0.000 0.827 59 S CB 0.591 63.708 63.200 -0.138 0.000 1.130 59 S HN 0.079 nan 8.310 nan 0.000 0.467 60 F N 2.092 121.951 119.950 -0.153 0.000 2.429 60 F HA 0.488 5.016 4.527 0.001 0.000 0.348 60 F C 0.909 176.599 175.800 -0.183 0.000 1.109 60 F CA -0.264 57.636 58.000 -0.166 0.000 1.232 60 F CB 0.466 39.356 39.000 -0.184 0.000 1.157 60 F HN 0.365 nan 8.300 nan 0.000 0.564 61 K N 1.542 121.942 120.400 -0.001 0.000 2.627 61 K HA 0.332 4.652 4.320 0.001 0.000 0.269 61 K C -0.104 176.459 176.600 -0.060 0.000 1.029 61 K CA -0.534 55.627 56.287 -0.209 0.000 1.026 61 K CB 0.399 32.479 32.500 -0.699 0.000 1.350 61 K HN 0.220 nan 8.250 nan 0.000 0.506 62 K N 1.666 122.038 120.400 -0.045 0.000 2.154 62 K HA 0.186 4.506 4.320 0.001 0.000 0.264 62 K C -0.124 176.504 176.600 0.046 0.000 1.008 62 K CA -0.158 56.135 56.287 0.010 0.000 0.937 62 K CB 0.816 33.336 32.500 0.034 0.000 1.002 62 K HN 0.603 nan 8.250 nan 0.000 0.469 63 R N -0.222 120.275 120.500 -0.005 0.000 2.560 63 R HA 0.343 4.684 4.340 0.001 0.000 0.270 63 R C -0.247 176.080 176.300 0.045 0.000 1.074 63 R CA -0.677 55.414 56.100 -0.016 0.000 1.140 63 R CB 0.130 30.357 30.300 -0.122 0.000 1.073 63 R HN 0.351 nan 8.270 nan 0.000 0.527 64 c N 1.909 120.551 118.600 0.069 0.000 2.703 64 c HA 0.030 4.600 4.570 0.001 0.000 0.411 64 c C 0.807 174.949 174.090 0.087 0.000 1.290 64 c CA -0.558 55.824 56.329 0.087 0.000 2.054 64 c CB -0.471 42.100 42.510 0.100 0.000 2.732 64 c HN 0.693 nan 8.230 nan 0.000 0.650 65 L N 3.983 125.258 121.223 0.087 0.000 2.578 65 L HA 0.185 4.525 4.340 0.001 0.000 0.279 65 L C 0.247 177.189 176.870 0.118 0.000 1.227 65 L CA 1.333 56.231 54.840 0.097 0.000 0.900 65 L CB -0.282 41.821 42.059 0.073 0.000 1.144 65 L HN 0.916 nan 8.230 nan 0.000 0.496 66 Q N 4.066 123.954 119.800 0.147 0.000 2.687 66 Q HA 0.797 5.138 4.340 0.001 0.000 0.295 66 Q C -1.552 174.534 176.000 0.143 0.000 0.920 66 Q CA -0.874 55.026 55.803 0.162 0.000 0.766 66 Q CB 0.920 29.770 28.738 0.186 0.000 1.467 66 Q HN 0.761 nan 8.270 nan 0.000 0.415 67 A N 0.790 123.669 122.820 0.098 0.000 2.286 67 A HA 0.599 4.920 4.320 0.001 0.000 0.286 67 A C 0.418 177.925 177.584 -0.128 0.000 1.097 67 A CA 0.143 52.172 52.037 -0.013 0.000 0.821 67 A CB 0.681 19.678 19.000 -0.006 0.000 1.076 67 A HN 0.763 nan 8.150 nan 0.000 0.490 68 T N 0.830 115.159 114.554 -0.374 0.000 4.971 68 T HA 0.114 4.465 4.350 0.001 0.000 0.217 68 T C 0.710 175.286 174.700 -0.208 0.000 0.770 68 T CA 0.333 62.059 62.100 -0.622 0.000 2.187 68 T CB -0.326 68.199 68.868 -0.572 0.000 1.552 68 T HN 0.390 nan 8.240 nan 0.000 0.277 69 L N 2.622 123.756 121.223 -0.148 0.000 2.783 69 L HA 0.230 4.571 4.340 0.001 0.000 0.235 69 L C 1.008 177.838 176.870 -0.067 0.000 1.260 69 L CA -0.141 54.659 54.840 -0.067 0.000 1.184 69 L CB -0.836 41.198 42.059 -0.042 0.000 1.472 69 L HN 0.993 nan 8.230 nan 0.000 0.426 70 T N -3.113 111.398 114.554 -0.072 0.000 8.916 70 T HA -0.374 3.976 4.350 0.001 0.000 0.358 70 T C 0.958 175.627 174.700 -0.050 0.000 1.831 70 T CA 1.886 63.946 62.100 -0.066 0.000 2.710 70 T CB -1.135 67.683 68.868 -0.083 0.000 2.731 70 T HN 0.520 nan 8.240 nan 0.000 1.221 71 Q N 1.302 121.067 119.800 -0.057 0.000 2.360 71 Q HA 0.581 4.922 4.340 0.001 0.000 0.202 71 Q C 0.416 176.387 176.000 -0.050 0.000 0.915 71 Q CA 0.410 56.187 55.803 -0.043 0.000 0.943 71 Q CB 0.510 29.225 28.738 -0.039 0.000 1.064 71 Q HN 0.772 nan 8.270 nan 0.000 0.511 72 D N -1.332 119.023 120.400 -0.075 0.000 2.685 72 D HA 0.107 4.747 4.640 0.001 0.000 0.236 72 D C -1.166 175.068 176.300 -0.110 0.000 1.233 72 D CA -0.274 53.676 54.000 -0.082 0.000 0.760 72 D CB 1.529 42.267 40.800 -0.102 0.000 1.410 72 D HN -0.178 nan 8.370 nan 0.000 0.439 73 S N 0.861 116.518 115.700 -0.071 0.000 2.525 73 S HA 0.141 4.611 4.470 0.001 0.000 0.242 73 S C 0.523 175.096 174.600 -0.044 0.000 1.164 73 S CA -0.241 57.930 58.200 -0.049 0.000 1.154 73 S CB -0.431 62.777 63.200 0.013 0.000 0.875 73 S HN 0.412 nan 8.310 nan 0.000 0.482 74 T N 1.198 115.676 114.554 -0.127 0.000 3.584 74 T HA 0.163 4.514 4.350 0.001 0.000 0.252 74 T C -0.423 174.336 174.700 0.098 0.000 1.103 74 T CA 0.110 62.179 62.100 -0.053 0.000 0.977 74 T CB -0.673 68.144 68.868 -0.085 0.000 1.044 74 T HN 0.350 nan 8.240 nan 0.000 0.589 75 Y N 1.446 121.757 120.300 0.018 0.000 2.328 75 Y HA 0.576 5.127 4.550 0.001 0.000 0.336 75 Y C 1.020 176.932 175.900 0.019 0.000 0.960 75 Y CA -1.157 56.952 58.100 0.014 0.000 1.134 75 Y CB 1.208 39.674 38.460 0.009 0.000 1.166 75 Y HN 0.501 nan 8.280 nan 0.000 0.464 76 G N 3.178 112.082 108.800 0.173 0.000 2.741 76 G HA2 -0.199 3.762 3.960 0.001 0.000 0.222 76 G HA3 -0.199 3.762 3.960 0.001 0.000 0.222 76 G C -0.920 174.032 174.900 0.088 0.000 1.364 76 G CA -0.336 44.822 45.100 0.095 0.000 0.866 76 G HN 0.782 nan 8.290 nan 0.000 0.555 77 N N -0.920 117.826 118.700 0.077 0.000 2.494 77 N HA 0.230 4.971 4.740 0.001 0.000 0.270 77 N C 0.985 176.535 175.510 0.066 0.000 1.285 77 N CA -0.047 53.044 53.050 0.068 0.000 0.812 77 N CB 1.525 40.052 38.487 0.066 0.000 1.557 77 N HN 0.652 nan 8.380 nan 0.000 0.487 78 E N -0.214 120.015 120.200 0.048 0.000 2.153 78 E HA -0.168 4.183 4.350 0.001 0.000 0.194 78 E C -0.439 176.177 176.600 0.027 0.000 0.988 78 E CA 0.983 57.400 56.400 0.029 0.000 0.811 78 E CB 0.029 29.734 29.700 0.008 0.000 0.746 78 E HN 0.410 nan 8.360 nan 0.000 0.466 79 D N -0.234 120.198 120.400 0.054 0.000 2.352 79 D HA 0.009 4.650 4.640 0.001 0.000 0.245 79 D C 0.118 176.513 176.300 0.159 0.000 1.224 79 D CA -0.271 53.773 54.000 0.072 0.000 0.879 79 D CB 0.452 41.323 40.800 0.118 0.000 1.057 79 D HN 0.164 nan 8.370 nan 0.000 0.491 80 c N 2.176 120.827 118.600 0.085 0.000 4.405 80 c HA 0.293 4.863 4.570 0.001 0.000 0.362 80 c C 0.151 174.324 174.090 0.139 0.000 1.885 80 c CA -0.547 55.910 56.329 0.213 0.000 1.776 80 c CB -1.006 41.597 42.510 0.154 0.000 2.989 80 c HN 0.407 nan 8.230 nan 0.000 0.612 81 L N 3.187 124.276 121.223 -0.223 0.000 2.400 81 L HA 0.380 4.720 4.340 0.001 0.000 0.262 81 L C -0.450 176.118 176.870 -0.503 0.000 1.309 81 L CA 0.827 55.420 54.840 -0.412 0.000 1.186 81 L CB -2.079 39.435 42.059 -0.907 0.000 1.375 81 L HN 0.421 nan 8.230 nan 0.000 0.433 82 Y N 1.692 122.190 120.300 0.330 0.000 2.659 82 Y HA 0.777 5.328 4.550 0.001 0.000 0.333 82 Y C 0.075 176.158 175.900 0.306 0.000 1.064 82 Y CA -1.312 56.947 58.100 0.264 0.000 1.141 82 Y CB 1.738 40.249 38.460 0.085 0.000 1.316 82 Y HN 0.216 nan 8.280 nan 0.000 0.509 83 L N -0.467 120.894 121.223 0.231 0.000 2.479 83 L HA 0.748 5.088 4.340 0.001 0.000 0.255 83 L C -1.671 175.224 176.870 0.041 0.000 1.026 83 L CA -1.227 53.650 54.840 0.062 0.000 0.842 83 L CB 1.939 43.839 42.059 -0.265 0.000 1.444 83 L HN 0.508 nan 8.230 nan 0.000 0.409 84 N N 1.112 119.856 118.700 0.073 0.000 2.229 84 N HA 0.750 5.491 4.740 0.001 0.000 0.298 84 N C -1.377 174.075 175.510 -0.096 0.000 1.114 84 N CA -0.265 52.752 53.050 -0.055 0.000 0.776 84 N CB 2.784 41.252 38.487 -0.032 0.000 1.501 84 N HN 0.695 nan 8.380 nan 0.000 0.474 85 I N 0.271 120.698 120.570 -0.239 0.000 2.533 85 I HA 0.377 4.548 4.170 0.001 0.000 0.290 85 I C -0.828 175.222 176.117 -0.113 0.000 1.056 85 I CA -0.672 60.570 61.300 -0.097 0.000 1.057 85 I CB 2.356 40.177 38.000 -0.298 0.000 1.240 85 I HN 0.248 nan 8.210 nan 0.000 0.423 86 W N 5.964 127.364 121.300 0.167 0.000 2.361 86 W HA 0.535 5.196 4.660 0.001 0.000 0.314 86 W C -1.054 175.558 176.519 0.155 0.000 1.041 86 W CA -0.615 56.828 57.345 0.163 0.000 1.241 86 W CB 2.147 31.687 29.460 0.133 0.000 1.279 86 W HN 0.091 nan 8.180 nan 0.000 0.436 87 V N 5.571 125.691 119.914 0.343 0.000 2.378 87 V HA 0.260 4.380 4.120 0.001 0.000 0.288 87 V C -1.865 174.359 176.094 0.217 0.000 1.016 87 V CA -2.244 60.221 62.300 0.275 0.000 0.840 87 V CB 1.653 33.672 31.823 0.328 0.000 0.994 87 V HN 0.246 nan 8.190 nan 0.000 0.431 88 P HA 0.236 nan 4.420 nan 0.000 0.276 88 P C -0.995 176.360 177.300 0.092 0.000 1.243 88 P CA -0.158 63.004 63.100 0.104 0.000 0.768 88 P CB 1.052 32.777 31.700 0.042 0.000 0.856 89 Q N 1.686 121.541 119.800 0.093 0.000 2.353 89 Q HA 0.560 4.900 4.340 0.001 0.000 0.268 89 Q C 0.217 176.262 176.000 0.076 0.000 1.045 89 Q CA -0.511 55.346 55.803 0.089 0.000 0.811 89 Q CB 2.919 31.719 28.738 0.104 0.000 1.305 89 Q HN 0.551 nan 8.270 nan 0.000 0.447 90 G N 0.866 109.711 108.800 0.074 0.000 2.389 90 G HA2 0.365 4.326 3.960 0.001 0.000 0.328 90 G HA3 0.365 4.326 3.960 0.001 0.000 0.328 90 G C 0.854 175.800 174.900 0.077 0.000 1.133 90 G CA -0.577 44.566 45.100 0.072 0.000 0.891 90 G HN 0.670 nan 8.290 nan 0.000 0.485 91 R N 1.311 121.858 120.500 0.079 0.000 2.096 91 R HA -0.187 4.153 4.340 0.001 0.000 0.240 91 R C 2.154 178.494 176.300 0.066 0.000 1.139 91 R CA 1.787 57.930 56.100 0.072 0.000 0.952 91 R CB -0.600 29.747 30.300 0.077 0.000 0.854 91 R HN 0.603 nan 8.270 nan 0.000 0.436 92 K N 1.337 121.777 120.400 0.067 0.000 2.089 92 K HA -0.219 4.102 4.320 0.001 0.000 0.210 92 K C 0.268 176.905 176.600 0.063 0.000 1.048 92 K CA 1.898 58.222 56.287 0.061 0.000 0.926 92 K CB -0.378 32.160 32.500 0.063 0.000 0.714 92 K HN 0.726 nan 8.250 nan 0.000 0.448 93 E N -0.766 119.481 120.200 0.078 0.000 2.417 93 E HA 0.262 4.612 4.350 0.001 0.000 0.280 93 E C -0.877 175.789 176.600 0.110 0.000 1.112 93 E CA -0.995 55.456 56.400 0.084 0.000 0.863 93 E CB 0.984 30.732 29.700 0.081 0.000 1.346 93 E HN -0.017 nan 8.360 nan 0.000 0.443 94 V N -0.147 119.836 119.914 0.116 0.000 2.811 94 V HA 0.373 4.493 4.120 0.001 0.000 0.302 94 V C 0.296 176.513 176.094 0.205 0.000 1.063 94 V CA -0.577 61.807 62.300 0.140 0.000 1.088 94 V CB 1.058 32.959 31.823 0.129 0.000 0.982 94 V HN 0.665 nan 8.190 nan 0.000 0.485 95 S N 4.274 120.075 115.700 0.168 0.000 2.568 95 S HA 0.297 4.767 4.470 0.001 0.000 0.282 95 S C -0.012 174.703 174.600 0.191 0.000 1.338 95 S CA -0.111 58.166 58.200 0.128 0.000 1.045 95 S CB -0.239 63.002 63.200 0.069 0.000 0.873 95 S HN 1.214 nan 8.310 nan 0.000 0.516 96 H N -0.607 118.493 119.070 0.049 0.000 2.996 96 H HA 0.400 4.956 4.556 0.001 0.000 0.368 96 H C -1.094 174.253 175.328 0.032 0.000 1.185 96 H CA -0.850 55.224 56.048 0.044 0.000 1.160 96 H CB 0.583 30.366 29.762 0.035 0.000 1.820 96 H HN 0.515 nan 8.280 nan 0.000 0.547 97 D N 0.718 121.159 120.400 0.069 0.000 2.837 97 D HA -0.158 4.483 4.640 0.001 0.000 0.230 97 D C -0.080 176.199 176.300 -0.035 0.000 1.152 97 D CA 0.622 54.632 54.000 0.017 0.000 0.736 97 D CB -1.005 39.814 40.800 0.031 0.000 1.084 97 D HN 0.498 nan 8.370 nan 0.000 0.429 98 L N -0.065 121.142 121.223 -0.026 0.000 2.426 98 L HA 0.274 4.614 4.340 0.001 0.000 0.271 98 L C -1.669 175.191 176.870 -0.017 0.000 1.169 98 L CA -1.393 53.426 54.840 -0.036 0.000 0.836 98 L CB 0.473 42.526 42.059 -0.011 0.000 1.112 98 L HN -0.213 nan 8.230 nan 0.000 0.465 99 P HA 0.111 nan 4.420 nan 0.000 0.272 99 P C -1.026 176.270 177.300 -0.008 0.000 1.223 99 P CA -0.232 62.848 63.100 -0.034 0.000 0.784 99 P CB 0.934 32.597 31.700 -0.062 0.000 0.923 100 V N 3.085 123.003 119.914 0.007 0.000 2.667 100 V HA 0.543 4.663 4.120 0.001 0.000 0.308 100 V C 0.065 176.196 176.094 0.061 0.000 1.048 100 V CA -0.477 61.854 62.300 0.051 0.000 0.928 100 V CB 1.614 33.480 31.823 0.072 0.000 1.004 100 V HN 0.468 nan 8.190 nan 0.000 0.444 101 M N 4.687 124.363 119.600 0.127 0.000 2.090 101 M HA 0.536 5.017 4.480 0.001 0.000 0.277 101 M C -1.284 175.288 176.300 0.454 0.000 0.935 101 M CA -0.043 55.373 55.300 0.194 0.000 0.966 101 M CB 1.820 34.395 32.600 -0.042 0.000 1.635 101 M HN 0.464 nan 8.290 nan 0.000 0.446 102 I N 2.803 123.662 120.570 0.482 0.000 2.353 102 I HA 0.299 4.470 4.170 0.001 0.000 0.293 102 I C -0.685 175.752 176.117 0.533 0.000 0.992 102 I CA -0.425 61.169 61.300 0.489 0.000 1.268 102 I CB 1.021 39.257 38.000 0.393 0.000 1.387 102 I HN 0.712 nan 8.210 nan 0.000 0.478 103 W N 8.400 129.764 121.300 0.108 0.000 2.429 103 W HA 0.537 5.198 4.660 0.001 0.000 0.314 103 W C -1.573 174.689 176.519 -0.429 0.000 1.062 103 W CA -0.779 56.350 57.345 -0.361 0.000 1.211 103 W CB 1.164 30.381 29.460 -0.406 0.000 1.305 103 W HN 0.344 nan 8.180 nan 0.000 0.476 104 I N 9.118 129.099 120.570 -0.982 0.000 2.307 104 I HA 0.072 4.242 4.170 0.001 0.000 0.289 104 I C 0.169 175.498 176.117 -1.313 0.000 1.021 104 I CA -1.012 59.682 61.300 -1.011 0.000 1.224 104 I CB 0.381 38.021 38.000 -0.599 0.000 1.376 104 I HN 0.353 nan 8.210 nan 0.000 0.470 105 Y N 4.984 124.702 120.300 -0.970 0.000 2.279 105 Y HA 0.654 5.205 4.550 0.001 0.000 0.350 105 Y C 0.664 176.357 175.900 -0.346 0.000 1.288 105 Y CA -0.862 56.792 58.100 -0.743 0.000 1.547 105 Y CB 0.025 38.306 38.460 -0.299 0.000 1.381 105 Y HN 0.485 nan 8.280 nan 0.000 0.630 106 G N -1.863 106.995 108.800 0.097 0.000 2.563 106 G HA2 0.529 4.490 3.960 0.001 0.000 0.302 106 G HA3 0.529 4.490 3.960 0.001 0.000 0.302 106 G C -0.337 174.667 174.900 0.173 0.000 1.301 106 G CA -0.797 44.338 45.100 0.058 0.000 0.965 106 G HN 1.401 nan 8.290 nan 0.000 0.480 107 G N -1.033 107.830 108.800 0.105 0.000 4.890 107 G HA2 0.521 4.481 3.960 0.001 0.000 0.225 107 G HA3 0.521 4.481 3.960 0.001 0.000 0.225 107 G C 0.602 175.571 174.900 0.114 0.000 2.100 107 G CA 1.254 46.432 45.100 0.130 0.000 0.773 107 G HN 2.248 nan 8.290 nan 0.000 0.279 108 A N -0.652 122.177 122.820 0.014 0.000 2.826 108 A HA -0.137 4.183 4.320 0.001 0.000 0.274 108 A C 1.357 179.110 177.584 0.282 0.000 1.443 108 A CA 1.553 53.631 52.037 0.068 0.000 0.833 108 A CB -2.417 16.636 19.000 0.089 0.000 1.023 108 A HN 1.761 nan 8.150 nan 0.000 0.600 109 F N -5.004 115.023 119.950 0.129 0.000 2.890 109 F HA -0.354 4.174 4.527 0.001 0.000 0.346 109 F C 1.067 177.033 175.800 0.277 0.000 0.660 109 F CA 1.793 59.865 58.000 0.119 0.000 1.091 109 F CB -1.791 36.909 39.000 -0.501 0.000 1.535 109 F HN 0.883 nan 8.300 nan 0.000 0.314 110 L N -1.377 120.081 121.223 0.391 0.000 2.766 110 L HA 0.570 4.911 4.340 0.001 0.000 0.242 110 L C 0.296 177.340 176.870 0.290 0.000 1.136 110 L CA 0.279 55.346 54.840 0.378 0.000 0.933 110 L CB 0.435 42.719 42.059 0.376 0.000 1.241 110 L HN 0.182 nan 8.230 nan 0.000 0.522 111 M N -1.884 117.867 119.600 0.251 0.000 2.895 111 M HA 0.848 5.328 4.480 0.001 0.000 0.271 111 M C -0.421 175.944 176.300 0.109 0.000 1.174 111 M CA -0.232 55.168 55.300 0.168 0.000 0.816 111 M CB 1.344 34.029 32.600 0.142 0.000 1.647 111 M HN 0.081 nan 8.290 nan 0.000 0.506 112 G N 0.079 108.838 108.800 -0.068 0.000 2.406 112 G HA2 0.555 4.515 3.960 0.001 0.000 0.680 112 G HA3 0.555 4.515 3.960 0.001 0.000 0.680 112 G C -1.882 172.445 174.900 -0.955 0.000 1.338 112 G CA -0.175 44.679 45.100 -0.410 0.000 0.941 112 G HN 1.975 nan 8.290 nan 0.000 0.633 113 A N -0.442 121.650 122.820 -1.214 0.000 2.572 113 A HA 0.960 5.280 4.320 0.001 0.000 0.295 113 A C 1.279 178.454 177.584 -0.683 0.000 1.072 113 A CA 0.729 52.201 52.037 -0.943 0.000 0.691 113 A CB 1.007 19.735 19.000 -0.454 0.000 1.291 113 A HN 2.400 nan 8.150 nan 0.000 0.404 114 S N 0.755 116.299 115.700 -0.259 0.000 2.392 114 S HA -0.306 4.165 4.470 0.001 0.000 0.232 114 S C 1.617 176.228 174.600 0.019 0.000 1.041 114 S CA 1.942 60.178 58.200 0.060 0.000 1.026 114 S CB -0.499 62.781 63.200 0.133 0.000 0.845 114 S HN 0.895 nan 8.310 nan 0.000 0.465 115 Q N 2.109 121.680 119.800 -0.381 0.000 2.245 115 Q HA 0.277 4.618 4.340 0.001 0.000 0.201 115 Q C 1.363 177.238 176.000 -0.208 0.000 0.955 115 Q CA 0.829 56.263 55.803 -0.616 0.000 0.870 115 Q CB -1.185 26.672 28.738 -1.470 0.000 0.945 115 Q HN 0.771 nan 8.270 nan 0.000 0.461 116 G N 1.313 110.007 108.800 -0.177 0.000 2.741 116 G HA2 -0.104 3.856 3.960 0.001 0.000 0.222 116 G HA3 -0.104 3.856 3.960 0.001 0.000 0.222 116 G C -0.221 174.522 174.900 -0.261 0.000 1.364 116 G CA 0.036 44.935 45.100 -0.334 0.000 0.866 116 G HN 0.821 nan 8.290 nan 0.000 0.555 117 A N 0.538 123.170 122.820 -0.314 0.000 2.406 117 A HA 0.643 4.963 4.320 0.001 0.000 0.243 117 A C 0.626 178.093 177.584 -0.194 0.000 1.082 117 A CA 0.936 52.848 52.037 -0.208 0.000 0.786 117 A CB 0.211 19.098 19.000 -0.188 0.000 1.029 117 A HN 2.273 nan 8.150 nan 0.000 0.495 118 N N -0.952 117.633 118.700 -0.191 0.000 2.591 118 N HA 0.549 5.289 4.740 0.001 0.000 0.263 118 N C -1.870 173.562 175.510 -0.131 0.000 1.308 118 N CA -0.561 52.309 53.050 -0.300 0.000 0.837 118 N CB 1.568 39.555 38.487 -0.833 0.000 1.548 118 N HN 0.511 nan 8.380 nan 0.000 0.493 119 F N 2.090 121.872 119.950 -0.280 0.000 2.612 119 F HA 0.447 4.975 4.527 0.001 0.000 0.332 119 F C -0.006 175.682 175.800 -0.187 0.000 1.167 119 F CA -0.790 57.095 58.000 -0.191 0.000 0.970 119 F CB 0.542 39.458 39.000 -0.141 0.000 1.234 119 F HN 0.425 nan 8.300 nan 0.000 0.453 120 L N 6.067 126.892 121.223 -0.664 0.000 3.762 120 L HA -0.305 4.036 4.340 0.001 0.000 0.460 120 L C 0.997 177.688 176.870 -0.298 0.000 1.255 120 L CA 1.708 56.241 54.840 -0.511 0.000 0.783 120 L CB -2.489 39.197 42.059 -0.622 0.000 1.600 120 L HN 1.288 nan 8.230 nan 0.000 0.862 121 S N -2.583 112.919 115.700 -0.330 0.000 2.765 121 S HA -0.219 4.251 4.470 0.001 0.000 0.266 121 S C 0.367 174.821 174.600 -0.243 0.000 1.302 121 S CA 1.234 59.283 58.200 -0.253 0.000 1.274 121 S CB -1.436 61.739 63.200 -0.042 0.000 1.559 121 S HN 0.733 nan 8.310 nan 0.000 0.658 122 N N 1.635 120.169 118.700 -0.277 0.000 2.645 122 N HA 0.459 5.199 4.740 0.001 0.000 0.233 122 N C -1.138 174.248 175.510 -0.206 0.000 1.058 122 N CA -0.368 52.609 53.050 -0.122 0.000 0.942 122 N CB -0.140 38.343 38.487 -0.008 0.000 1.210 122 N HN 0.503 nan 8.380 nan 0.000 0.512 123 Y N 2.759 123.060 120.300 0.002 0.000 2.350 123 Y HA 0.143 4.694 4.550 0.001 0.000 0.340 123 Y C 1.340 177.117 175.900 -0.204 0.000 1.006 123 Y CA -0.797 57.258 58.100 -0.076 0.000 1.166 123 Y CB 1.302 39.793 38.460 0.051 0.000 1.168 123 Y HN 0.373 nan 8.280 nan 0.000 0.502 124 L N 3.526 124.593 121.223 -0.261 0.000 2.137 124 L HA -0.242 4.098 4.340 0.001 0.000 0.213 124 L C 0.489 176.889 176.870 -0.782 0.000 1.085 124 L CA 2.023 56.534 54.840 -0.548 0.000 0.760 124 L CB -0.482 41.091 42.059 -0.809 0.000 0.893 124 L HN 0.633 nan 8.230 nan 0.000 0.434 125 Y N -1.001 119.004 120.300 -0.492 0.000 2.751 125 Y HA 0.335 4.886 4.550 0.001 0.000 0.289 125 Y C 0.309 176.044 175.900 -0.275 0.000 1.110 125 Y CA -1.842 55.786 58.100 -0.788 0.000 1.251 125 Y CB -0.867 37.190 38.460 -0.673 0.000 1.178 125 Y HN 0.077 nan 8.280 nan 0.000 0.540 126 D N 0.632 120.992 120.400 -0.067 0.000 2.383 126 D HA 0.083 4.723 4.640 0.001 0.000 0.252 126 D C 1.175 177.132 176.300 -0.573 0.000 1.166 126 D CA 0.331 54.166 54.000 -0.274 0.000 0.879 126 D CB 1.621 42.420 40.800 -0.002 0.000 1.164 126 D HN 0.512 nan 8.370 nan 0.000 0.462 127 G N 3.417 111.272 108.800 -1.575 0.000 3.383 127 G HA2 -0.067 3.894 3.960 0.001 0.000 0.251 127 G HA3 -0.067 3.894 3.960 0.001 0.000 0.251 127 G C 1.035 175.486 174.900 -0.748 0.000 1.203 127 G CA -0.151 44.358 45.100 -0.986 0.000 0.852 127 G HN 0.626 nan 8.290 nan 0.000 0.531 128 E N 0.414 120.217 120.200 -0.663 0.000 2.007 128 E HA -0.176 4.174 4.350 0.001 0.000 0.194 128 E C 2.118 178.649 176.600 -0.115 0.000 0.999 128 E CA 1.363 57.639 56.400 -0.207 0.000 0.811 128 E CB 0.011 29.681 29.700 -0.051 0.000 0.762 128 E HN 0.289 nan 8.360 nan 0.000 0.450 129 E N 0.608 120.741 120.200 -0.112 0.000 2.033 129 E HA -0.206 4.145 4.350 0.001 0.000 0.199 129 E C 2.027 178.564 176.600 -0.106 0.000 1.011 129 E CA 1.905 58.256 56.400 -0.082 0.000 0.815 129 E CB -0.304 29.372 29.700 -0.040 0.000 0.755 129 E HN 0.416 nan 8.360 nan 0.000 0.451 130 I N 0.161 120.640 120.570 -0.152 0.000 2.163 130 I HA -0.317 3.854 4.170 0.001 0.000 0.243 130 I C 2.408 178.461 176.117 -0.106 0.000 1.085 130 I CA 1.077 62.279 61.300 -0.163 0.000 1.347 130 I CB -0.645 37.201 38.000 -0.256 0.000 1.044 130 I HN 0.156 nan 8.210 nan 0.000 0.408 131 A N 1.560 124.332 122.820 -0.079 0.000 1.849 131 A HA -0.290 4.030 4.320 0.001 0.000 0.217 131 A C 2.525 180.094 177.584 -0.025 0.000 1.202 131 A CA 3.318 55.350 52.037 -0.007 0.000 0.629 131 A CB -1.458 17.595 19.000 0.088 0.000 0.834 131 A HN 0.554 nan 8.150 nan 0.000 0.447 132 T N -1.556 112.987 114.554 -0.020 0.000 2.622 132 T HA -0.221 4.129 4.350 0.001 0.000 0.266 132 T C 1.959 176.633 174.700 -0.043 0.000 1.047 132 T CA 1.508 63.595 62.100 -0.022 0.000 1.159 132 T CB -0.508 68.352 68.868 -0.012 0.000 0.863 132 T HN 0.529 nan 8.240 nan 0.000 0.422 133 R N 1.139 121.602 120.500 -0.062 0.000 2.096 133 R HA 0.006 4.347 4.340 0.001 0.000 0.240 133 R C 2.974 179.294 176.300 0.032 0.000 1.139 133 R CA 1.601 57.672 56.100 -0.048 0.000 0.952 133 R CB -0.922 29.308 30.300 -0.117 0.000 0.854 133 R HN 0.601 nan 8.270 nan 0.000 0.436 134 G N -0.027 108.753 108.800 -0.032 0.000 2.623 134 G HA2 -0.182 3.779 3.960 0.001 0.000 0.214 134 G HA3 -0.182 3.779 3.960 0.001 0.000 0.214 134 G C 0.123 174.864 174.900 -0.264 0.000 1.138 134 G CA 0.226 45.303 45.100 -0.038 0.000 0.794 134 G HN 0.421 nan 8.290 nan 0.000 0.535 135 N N -1.233 117.288 118.700 -0.299 0.000 2.771 135 N HA -0.170 4.570 4.740 0.001 0.000 0.249 135 N C -0.351 175.025 175.510 -0.222 0.000 1.069 135 N CA 0.779 53.601 53.050 -0.380 0.000 0.688 135 N CB -1.434 36.511 38.487 -0.903 0.000 0.928 135 N HN 0.803 nan 8.380 nan 0.000 0.551 136 V N -1.985 117.862 119.914 -0.111 0.000 3.130 136 V HA 0.709 4.829 4.120 0.001 0.000 0.310 136 V C 0.555 176.663 176.094 0.022 0.000 1.158 136 V CA -1.191 61.077 62.300 -0.053 0.000 1.029 136 V CB 1.984 33.770 31.823 -0.061 0.000 1.057 136 V HN 0.124 nan 8.190 nan 0.000 0.436 137 I N 1.853 122.460 120.570 0.061 0.000 2.428 137 I HA 0.473 4.644 4.170 0.001 0.000 0.289 137 I C -0.566 175.659 176.117 0.180 0.000 1.019 137 I CA -0.666 60.715 61.300 0.135 0.000 1.351 137 I CB 1.712 39.783 38.000 0.119 0.000 1.412 137 I HN 0.413 nan 8.210 nan 0.000 0.513 138 V N 7.419 127.508 119.914 0.291 0.000 2.409 138 V HA 0.371 4.492 4.120 0.001 0.000 0.291 138 V C -0.071 176.338 176.094 0.526 0.000 1.020 138 V CA -0.531 61.994 62.300 0.374 0.000 0.848 138 V CB 2.075 34.077 31.823 0.297 0.000 0.990 138 V HN 0.406 nan 8.190 nan 0.000 0.430 139 V N 4.114 124.307 119.914 0.465 0.000 2.628 139 V HA 0.796 4.917 4.120 0.001 0.000 0.306 139 V C 0.050 176.450 176.094 0.510 0.000 1.045 139 V CA -0.499 62.064 62.300 0.438 0.000 0.905 139 V CB 2.274 34.280 31.823 0.305 0.000 0.997 139 V HN 0.977 nan 8.190 nan 0.000 0.436 140 T N 1.391 116.247 114.554 0.504 0.000 2.921 140 T HA 0.826 5.177 4.350 0.001 0.000 0.297 140 T C -0.884 174.030 174.700 0.357 0.000 1.013 140 T CA -0.540 61.822 62.100 0.437 0.000 0.990 140 T CB 1.688 70.877 68.868 0.534 0.000 1.023 140 T HN 0.676 nan 8.240 nan 0.000 0.447 141 F N 0.171 120.231 119.950 0.184 0.000 2.764 141 F HA 0.878 5.406 4.527 0.001 0.000 0.347 141 F C -1.023 174.947 175.800 0.284 0.000 1.151 141 F CA -1.389 56.669 58.000 0.096 0.000 1.021 141 F CB 0.791 39.629 39.000 -0.269 0.000 1.438 141 F HN 0.430 nan 8.300 nan 0.000 0.516 142 N N -0.548 118.570 118.700 0.696 0.000 2.384 142 N HA 0.509 5.250 4.740 0.001 0.000 0.301 142 N C -1.730 174.232 175.510 0.753 0.000 1.133 142 N CA -0.516 52.907 53.050 0.623 0.000 0.853 142 N CB 1.812 40.570 38.487 0.452 0.000 1.241 142 N HN 0.805 nan 8.380 nan 0.000 0.502 143 Y N -2.171 118.383 120.300 0.423 0.000 2.562 143 Y HA 0.565 5.116 4.550 0.001 0.000 0.345 143 Y C -0.376 175.669 175.900 0.243 0.000 1.045 143 Y CA -1.250 57.036 58.100 0.310 0.000 1.028 143 Y CB 0.915 39.498 38.460 0.205 0.000 1.297 143 Y HN 0.207 nan 8.280 nan 0.000 0.463 144 R N 1.969 122.662 120.500 0.321 0.000 2.442 144 R HA 0.522 4.863 4.340 0.001 0.000 0.291 144 R C -0.422 176.028 176.300 0.250 0.000 1.069 144 R CA -0.246 55.962 56.100 0.180 0.000 1.022 144 R CB 0.915 31.267 30.300 0.085 0.000 0.976 144 R HN 0.715 nan 8.270 nan 0.000 0.443 145 V N -0.113 119.951 119.914 0.250 0.000 3.113 145 V HA 0.921 5.042 4.120 0.001 0.000 0.316 145 V C 0.599 176.934 176.094 0.403 0.000 1.125 145 V CA -0.052 62.522 62.300 0.457 0.000 1.026 145 V CB 1.360 33.391 31.823 0.348 0.000 1.080 145 V HN 0.979 nan 8.190 nan 0.000 0.444 146 G N 2.095 111.215 108.800 0.533 0.000 2.598 146 G HA2 -0.154 3.807 3.960 0.001 0.000 0.244 146 G HA3 -0.154 3.807 3.960 0.001 0.000 0.244 146 G C -1.729 173.353 174.900 0.304 0.000 1.302 146 G CA 0.214 45.573 45.100 0.432 0.000 0.903 146 G HN 0.779 nan 8.290 nan 0.000 0.575 147 P HA -0.019 nan 4.420 nan 0.000 0.214 147 P C 2.281 179.512 177.300 -0.115 0.000 1.163 147 P CA 1.813 64.645 63.100 -0.447 0.000 0.883 147 P CB -0.152 31.248 31.700 -0.501 0.000 0.788 148 L N -1.822 119.390 121.223 -0.018 0.000 2.456 148 L HA -0.154 4.187 4.340 0.001 0.000 0.225 148 L C 2.115 179.021 176.870 0.061 0.000 1.142 148 L CA 1.620 56.471 54.840 0.018 0.000 0.796 148 L CB -1.082 40.991 42.059 0.024 0.000 0.920 148 L HN 0.167 nan 8.230 nan 0.000 0.446 149 G N -2.618 106.209 108.800 0.046 0.000 2.815 149 G HA2 0.101 4.062 3.960 0.001 0.000 0.215 149 G HA3 0.101 4.062 3.960 0.001 0.000 0.215 149 G C 0.809 175.391 174.900 -0.529 0.000 1.054 149 G CA -0.113 44.896 45.100 -0.153 0.000 0.832 149 G HN 0.243 nan 8.290 nan 0.000 0.557 150 F N -0.216 119.795 119.950 0.101 0.000 2.767 150 F HA 0.468 4.995 4.527 0.001 0.000 0.323 150 F C 0.590 176.371 175.800 -0.031 0.000 1.091 150 F CA -0.875 57.112 58.000 -0.022 0.000 1.192 150 F CB 0.395 39.399 39.000 0.007 0.000 1.056 150 F HN -0.109 nan 8.300 nan 0.000 0.571 151 L N 1.274 122.561 121.223 0.108 0.000 2.593 151 L HA 0.197 4.537 4.340 0.001 0.000 0.287 151 L C 0.375 177.314 176.870 0.116 0.000 1.243 151 L CA 0.479 55.366 54.840 0.077 0.000 0.890 151 L CB 0.023 42.070 42.059 -0.021 0.000 1.134 151 L HN 0.122 nan 8.230 nan 0.000 0.502 152 S N 1.485 117.274 115.700 0.149 0.000 2.588 152 S HA 0.644 5.114 4.470 0.001 0.000 0.269 152 S C 0.210 174.895 174.600 0.142 0.000 1.157 152 S CA 0.058 58.325 58.200 0.113 0.000 0.824 152 S CB 1.549 64.780 63.200 0.053 0.000 1.126 152 S HN 0.769 nan 8.310 nan 0.000 0.464 153 T N -0.510 114.110 114.554 0.110 0.000 3.091 153 T HA 0.478 4.829 4.350 0.001 0.000 0.277 153 T C 1.412 176.162 174.700 0.083 0.000 0.996 153 T CA 0.658 62.820 62.100 0.103 0.000 0.897 153 T CB 0.263 69.182 68.868 0.084 0.000 1.109 153 T HN 1.894 nan 8.240 nan 0.000 0.534 154 G N 2.435 111.281 108.800 0.076 0.000 2.212 154 G HA2 -0.255 3.705 3.960 0.001 0.000 0.266 154 G HA3 -0.255 3.705 3.960 0.001 0.000 0.266 154 G C -0.212 174.718 174.900 0.051 0.000 0.978 154 G CA 0.491 45.626 45.100 0.059 0.000 0.632 154 G HN 0.885 nan 8.290 nan 0.000 0.537 155 D N -1.056 119.376 120.400 0.054 0.000 2.553 155 D HA 0.649 5.290 4.640 0.001 0.000 0.249 155 D C 1.173 177.506 176.300 0.056 0.000 1.062 155 D CA -0.023 54.006 54.000 0.049 0.000 1.085 155 D CB 0.308 41.133 40.800 0.041 0.000 1.350 155 D HN -0.044 nan 8.370 nan 0.000 0.575 156 S N -0.758 114.973 115.700 0.052 0.000 2.493 156 S HA -0.140 4.330 4.470 0.001 0.000 0.243 156 S C 0.932 175.566 174.600 0.056 0.000 0.991 156 S CA 0.799 59.032 58.200 0.055 0.000 0.957 156 S CB -0.645 62.583 63.200 0.046 0.000 0.756 156 S HN 0.441 nan 8.310 nan 0.000 0.521 157 N N 0.724 119.456 118.700 0.053 0.000 2.461 157 N HA 0.208 4.949 4.740 0.001 0.000 0.188 157 N C -0.072 175.481 175.510 0.071 0.000 1.134 157 N CA 0.262 53.343 53.050 0.052 0.000 0.878 157 N CB 0.371 38.883 38.487 0.042 0.000 0.972 157 N HN 0.212 nan 8.380 nan 0.000 0.456 158 L N -1.082 120.199 121.223 0.096 0.000 2.658 158 L HA 0.104 4.445 4.340 0.001 0.000 0.245 158 L C -2.410 174.536 176.870 0.127 0.000 1.224 158 L CA -0.338 54.590 54.840 0.148 0.000 0.932 158 L CB 0.283 42.422 42.059 0.132 0.000 1.111 158 L HN -0.133 nan 8.230 nan 0.000 0.621 159 P HA 0.047 nan 4.420 nan 0.000 0.220 159 P C 0.975 178.232 177.300 -0.071 0.000 1.144 159 P CA 1.774 64.900 63.100 0.045 0.000 0.800 159 P CB 0.268 32.017 31.700 0.081 0.000 0.772 160 G N 0.509 109.153 108.800 -0.261 0.000 2.681 160 G HA2 -0.231 3.730 3.960 0.001 0.000 0.220 160 G HA3 -0.231 3.730 3.960 0.001 0.000 0.220 160 G C -0.295 174.121 174.900 -0.806 0.000 1.353 160 G CA -0.124 44.611 45.100 -0.609 0.000 0.872 160 G HN 0.229 nan 8.290 nan 0.000 0.557 161 N N -1.974 116.376 118.700 -0.583 0.000 2.780 161 N HA -0.182 4.558 4.740 0.001 0.000 0.248 161 N C 0.638 175.835 175.510 -0.522 0.000 1.102 161 N CA 1.724 54.488 53.050 -0.476 0.000 0.697 161 N CB -1.530 36.685 38.487 -0.454 0.000 1.028 161 N HN 0.683 nan 8.380 nan 0.000 0.554 162 Y N -0.508 119.674 120.300 -0.197 0.000 2.220 162 Y HA 0.080 4.631 4.550 0.001 0.000 0.291 162 Y C 2.529 178.297 175.900 -0.221 0.000 1.129 162 Y CA 1.268 59.321 58.100 -0.078 0.000 1.161 162 Y CB -0.720 37.667 38.460 -0.123 0.000 0.997 162 Y HN 0.268 nan 8.280 nan 0.000 0.522 163 G N 0.563 109.044 108.800 -0.532 0.000 2.469 163 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 163 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 163 G C 1.640 176.448 174.900 -0.154 0.000 1.150 163 G CA 0.932 45.829 45.100 -0.338 0.000 0.763 163 G HN 0.247 nan 8.290 nan 0.000 0.561 164 L N -1.068 119.976 121.223 -0.299 0.000 2.201 164 L HA 0.010 4.351 4.340 0.001 0.000 0.212 164 L C 2.501 178.984 176.870 -0.644 0.000 1.105 164 L CA 1.091 55.651 54.840 -0.467 0.000 0.775 164 L CB -1.003 40.617 42.059 -0.733 0.000 0.913 164 L HN 0.438 nan 8.230 nan 0.000 0.440 165 W N 0.782 121.825 121.300 -0.430 0.000 2.408 165 W HA -0.144 4.517 4.660 0.001 0.000 0.311 165 W C 2.377 178.888 176.519 -0.013 0.000 1.190 165 W CA 0.454 57.629 57.345 -0.283 0.000 1.321 165 W CB -0.235 29.103 29.460 -0.204 0.000 1.143 165 W HN 0.175 nan 8.180 nan 0.000 0.501 166 D N 0.135 120.694 120.400 0.265 0.000 2.106 166 D HA -0.256 4.384 4.640 0.001 0.000 0.191 166 D C 1.873 178.364 176.300 0.319 0.000 0.997 166 D CA 1.718 55.894 54.000 0.294 0.000 0.834 166 D CB -1.008 39.978 40.800 0.310 0.000 0.956 166 D HN 0.304 nan 8.370 nan 0.000 0.448 167 Q N -0.715 119.240 119.800 0.258 0.000 2.152 167 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 167 Q C 2.173 178.204 176.000 0.053 0.000 0.985 167 Q CA 1.292 57.218 55.803 0.205 0.000 0.863 167 Q CB -0.255 28.582 28.738 0.165 0.000 0.904 167 Q HN 0.593 nan 8.270 nan 0.000 0.422 168 H N -0.121 118.995 119.070 0.077 0.000 2.395 168 H HA -0.025 4.531 4.556 0.001 0.000 0.299 168 H C 1.931 177.348 175.328 0.149 0.000 1.070 168 H CA 0.895 57.035 56.048 0.153 0.000 1.356 168 H CB 0.215 30.140 29.762 0.271 0.000 1.401 168 H HN 0.214 nan 8.280 nan 0.000 0.524 169 M N 0.552 120.187 119.600 0.059 0.000 2.117 169 M HA -0.110 4.370 4.480 0.001 0.000 0.262 169 M C 2.757 179.087 176.300 0.050 0.000 1.065 169 M CA 1.190 56.544 55.300 0.091 0.000 1.114 169 M CB -0.872 31.887 32.600 0.264 0.000 1.361 169 M HN 0.367 nan 8.290 nan 0.000 0.408 170 A N 0.953 123.626 122.820 -0.245 0.000 1.873 170 A HA -0.198 4.123 4.320 0.001 0.000 0.218 170 A C 2.094 179.410 177.584 -0.446 0.000 1.193 170 A CA 1.773 53.219 52.037 -0.985 0.000 0.629 170 A CB -1.032 16.549 19.000 -2.364 0.000 0.826 170 A HN 0.487 nan 8.150 nan 0.000 0.447 171 I N -0.200 120.175 120.570 -0.325 0.000 2.208 171 I HA -0.324 3.846 4.170 0.001 0.000 0.245 171 I C 2.976 179.064 176.117 -0.048 0.000 1.097 171 I CA 1.175 62.411 61.300 -0.107 0.000 1.363 171 I CB -0.509 37.474 38.000 -0.028 0.000 1.051 171 I HN 0.380 nan 8.210 nan 0.000 0.413 172 A N 0.365 123.119 122.820 -0.111 0.000 1.865 172 A HA -0.285 4.035 4.320 0.001 0.000 0.217 172 A C 2.145 179.782 177.584 0.089 0.000 1.191 172 A CA 1.778 53.789 52.037 -0.044 0.000 0.623 172 A CB -1.359 17.572 19.000 -0.116 0.000 0.826 172 A HN 0.671 nan 8.150 nan 0.000 0.444 173 W N 0.604 121.866 121.300 -0.063 0.000 2.335 173 W HA -0.217 4.444 4.660 0.001 0.000 0.311 173 W C 1.998 178.496 176.519 -0.034 0.000 1.213 173 W CA 2.466 59.802 57.345 -0.016 0.000 1.274 173 W CB -0.305 29.176 29.460 0.035 0.000 1.148 173 W HN 0.121 nan 8.180 nan 0.000 0.498 174 V N 1.270 121.444 119.914 0.434 0.000 2.332 174 V HA -0.344 3.776 4.120 0.001 0.000 0.248 174 V C 2.314 178.442 176.094 0.057 0.000 1.055 174 V CA 2.413 64.886 62.300 0.290 0.000 1.038 174 V CB -1.118 30.828 31.823 0.206 0.000 0.651 174 V HN 0.132 nan 8.190 nan 0.000 0.450 175 K N 0.179 120.602 120.400 0.039 0.000 2.148 175 K HA -0.104 4.217 4.320 0.001 0.000 0.204 175 K C 2.186 178.757 176.600 -0.050 0.000 1.050 175 K CA 1.360 57.648 56.287 0.002 0.000 0.942 175 K CB -0.206 32.302 32.500 0.014 0.000 0.724 175 K HN 0.389 nan 8.250 nan 0.000 0.446 176 R N -0.010 120.434 120.500 -0.094 0.000 2.056 176 R HA -0.025 4.316 4.340 0.001 0.000 0.227 176 R C 0.730 176.884 176.300 -0.244 0.000 1.149 176 R CA 1.786 57.793 56.100 -0.155 0.000 0.937 176 R CB -0.428 29.769 30.300 -0.170 0.000 0.835 176 R HN 0.471 nan 8.270 nan 0.000 0.430 177 N N 0.139 118.568 118.700 -0.453 0.000 2.538 177 N HA 0.090 4.831 4.740 0.001 0.000 0.291 177 N C 0.556 175.874 175.510 -0.319 0.000 1.323 177 N CA -0.078 52.687 53.050 -0.475 0.000 0.934 177 N CB 0.655 38.721 38.487 -0.703 0.000 1.255 177 N HN 0.062 nan 8.380 nan 0.000 0.509 178 I N 0.662 121.144 120.570 -0.146 0.000 2.585 178 I HA 0.003 4.174 4.170 0.001 0.000 0.254 178 I C 2.197 178.372 176.117 0.097 0.000 1.129 178 I CA 0.867 62.179 61.300 0.022 0.000 1.455 178 I CB -0.127 37.888 38.000 0.026 0.000 1.111 178 I HN 0.354 nan 8.210 nan 0.000 0.433 179 E N 0.809 121.025 120.200 0.027 0.000 2.136 179 E HA -0.334 4.017 4.350 0.001 0.000 0.202 179 E C 2.160 178.789 176.600 0.047 0.000 1.019 179 E CA 1.672 58.095 56.400 0.038 0.000 0.819 179 E CB -0.228 29.475 29.700 0.005 0.000 0.739 179 E HN 0.582 nan 8.360 nan 0.000 0.458 180 A N -0.221 122.599 122.820 0.000 0.000 1.978 180 A HA -0.155 4.166 4.320 0.001 0.000 0.220 180 A C 1.807 179.335 177.584 -0.093 0.000 1.170 180 A CA 1.317 53.305 52.037 -0.081 0.000 0.636 180 A CB -0.703 18.172 19.000 -0.208 0.000 0.810 180 A HN 0.393 nan 8.150 nan 0.000 0.448 181 F N -1.417 118.493 119.950 -0.067 0.000 2.615 181 F HA 0.309 4.836 4.527 0.001 0.000 0.297 181 F C 1.954 177.777 175.800 0.039 0.000 1.124 181 F CA 1.058 59.032 58.000 -0.044 0.000 1.451 181 F CB 0.341 39.282 39.000 -0.099 0.000 1.103 181 F HN 0.390 nan 8.300 nan 0.000 0.569 182 G N -0.417 108.511 108.800 0.212 0.000 2.205 182 G HA2 -0.107 3.854 3.960 0.001 0.000 0.180 182 G HA3 -0.107 3.854 3.960 0.001 0.000 0.180 182 G C 0.564 175.538 174.900 0.123 0.000 1.004 182 G CA -0.447 44.752 45.100 0.165 0.000 0.670 182 G HN 0.645 nan 8.290 nan 0.000 0.496 183 G N -0.354 108.516 108.800 0.117 0.000 2.562 183 G HA2 0.475 4.436 3.960 0.001 0.000 0.275 183 G HA3 0.475 4.436 3.960 0.001 0.000 0.275 183 G C -0.824 174.107 174.900 0.052 0.000 1.196 183 G CA 0.299 45.443 45.100 0.074 0.000 0.908 183 G HN 0.214 nan 8.290 nan 0.000 0.524 184 D N 0.468 120.887 120.400 0.031 0.000 2.412 184 D HA 0.354 4.995 4.640 0.001 0.000 0.224 184 D C -1.435 174.874 176.300 0.015 0.000 1.093 184 D CA -2.255 51.757 54.000 0.020 0.000 0.850 184 D CB 1.780 42.584 40.800 0.006 0.000 1.046 184 D HN -0.070 nan 8.370 nan 0.000 0.507 185 P HA -0.107 nan 4.420 nan 0.000 0.216 185 P C -0.010 177.294 177.300 0.007 0.000 1.150 185 P CA 0.994 64.099 63.100 0.007 0.000 0.843 185 P CB 0.255 31.954 31.700 -0.002 0.000 0.787 186 D N -1.012 119.390 120.400 0.003 0.000 2.676 186 D HA 0.061 4.702 4.640 0.001 0.000 0.239 186 D C 0.283 176.577 176.300 -0.010 0.000 1.213 186 D CA 0.454 54.453 54.000 -0.001 0.000 0.835 186 D CB -0.785 40.014 40.800 -0.001 0.000 1.009 186 D HN 0.116 nan 8.370 nan 0.000 0.479 187 N N 1.097 119.790 118.700 -0.011 0.000 2.658 187 N HA 0.067 4.808 4.740 0.001 0.000 0.238 187 N C -1.297 174.200 175.510 -0.021 0.000 1.495 187 N CA -0.188 52.844 53.050 -0.030 0.000 0.883 187 N CB 0.031 38.495 38.487 -0.038 0.000 1.463 187 N HN -0.013 nan 8.380 nan 0.000 0.531 188 I N 0.946 121.515 120.570 -0.002 0.000 2.331 188 I HA 0.292 4.463 4.170 0.001 0.000 0.292 188 I C 0.088 176.218 176.117 0.022 0.000 0.998 188 I CA -0.261 61.055 61.300 0.028 0.000 1.267 188 I CB 1.589 39.622 38.000 0.054 0.000 1.386 188 I HN 0.020 nan 8.210 nan 0.000 0.476 189 T N 7.266 121.841 114.554 0.035 0.000 2.770 189 T HA 0.400 4.751 4.350 0.001 0.000 0.283 189 T C -0.389 174.420 174.700 0.182 0.000 0.988 189 T CA -0.395 61.730 62.100 0.041 0.000 0.957 189 T CB 1.232 70.064 68.868 -0.060 0.000 0.930 189 T HN 0.179 nan 8.240 nan 0.000 0.443 190 L N 6.116 127.465 121.223 0.209 0.000 2.264 190 L HA 0.665 5.006 4.340 0.001 0.000 0.289 190 L C -0.922 176.186 176.870 0.395 0.000 1.044 190 L CA -0.479 54.533 54.840 0.288 0.000 0.807 190 L CB -0.072 42.094 42.059 0.179 0.000 1.192 190 L HN 0.596 nan 8.230 nan 0.000 0.425 191 F N 2.746 122.800 119.950 0.174 0.000 2.576 191 F HA 0.998 5.526 4.527 0.001 0.000 0.313 191 F C -0.178 175.721 175.800 0.166 0.000 1.078 191 F CA -1.264 56.862 58.000 0.210 0.000 0.921 191 F CB 1.514 40.679 39.000 0.275 0.000 1.232 191 F HN 0.576 nan 8.300 nan 0.000 0.459 192 G N 1.374 110.184 108.800 0.016 0.000 2.576 192 G HA2 0.476 4.436 3.960 0.001 0.000 0.290 192 G HA3 0.476 4.436 3.960 0.001 0.000 0.290 192 G C -2.531 172.280 174.900 -0.148 0.000 1.442 192 G CA -0.814 43.977 45.100 -0.516 0.000 0.792 192 G HN 0.889 nan 8.290 nan 0.000 0.491 193 E N 0.029 120.059 120.200 -0.284 0.000 2.299 193 E HA 0.662 5.013 4.350 0.001 0.000 0.265 193 E C 0.683 177.272 176.600 -0.018 0.000 0.911 193 E CA 0.219 56.633 56.400 0.023 0.000 0.789 193 E CB 2.274 32.087 29.700 0.189 0.000 1.246 193 E HN 0.770 nan 8.360 nan 0.000 0.427 194 S N 1.214 116.975 115.700 0.101 0.000 4.054 194 S HA -0.389 4.082 4.470 0.001 0.000 0.618 194 S C 1.429 176.107 174.600 0.131 0.000 2.026 194 S CA 1.804 60.107 58.200 0.171 0.000 4.205 194 S CB -1.547 61.753 63.200 0.166 0.000 0.233 194 S HN 0.904 nan 8.310 nan 0.000 0.612 195 A N 0.723 123.473 122.820 -0.117 0.000 1.986 195 A HA 0.061 4.381 4.320 0.001 0.000 0.220 195 A C 2.427 179.773 177.584 -0.397 0.000 1.171 195 A CA 2.583 54.340 52.037 -0.467 0.000 0.640 195 A CB -1.542 16.799 19.000 -1.098 0.000 0.811 195 A HN 1.580 nan 8.150 nan 0.000 0.451 196 G N -0.865 107.750 108.800 -0.308 0.000 2.443 196 G HA2 0.082 4.043 3.960 0.001 0.000 0.219 196 G HA3 0.082 4.043 3.960 0.001 0.000 0.219 196 G C 1.431 176.215 174.900 -0.194 0.000 1.131 196 G CA 1.155 46.034 45.100 -0.367 0.000 0.775 196 G HN 0.688 nan 8.290 nan 0.000 0.547 197 G N 0.979 109.756 108.800 -0.039 0.000 2.408 197 G HA2 0.101 4.062 3.960 0.001 0.000 0.217 197 G HA3 0.101 4.062 3.960 0.001 0.000 0.217 197 G C 1.988 176.965 174.900 0.127 0.000 1.150 197 G CA 1.401 46.560 45.100 0.099 0.000 0.776 197 G HN 0.572 nan 8.290 nan 0.000 0.542 198 A N 0.967 123.882 122.820 0.158 0.000 1.873 198 A HA 0.048 4.369 4.320 0.001 0.000 0.215 198 A C 2.706 180.334 177.584 0.074 0.000 1.186 198 A CA 2.173 54.277 52.037 0.110 0.000 0.616 198 A CB -0.628 18.493 19.000 0.201 0.000 0.823 198 A HN 0.298 nan 8.150 nan 0.000 0.442 199 S N -0.170 115.559 115.700 0.048 0.000 2.370 199 S HA -0.144 4.326 4.470 0.001 0.000 0.226 199 S C 1.859 176.452 174.600 -0.011 0.000 1.033 199 S CA 1.455 59.662 58.200 0.012 0.000 1.011 199 S CB -0.578 62.538 63.200 -0.141 0.000 0.852 199 S HN 0.323 nan 8.310 nan 0.000 0.457 200 V N 1.250 121.151 119.914 -0.021 0.000 2.392 200 V HA -0.173 3.948 4.120 0.001 0.000 0.249 200 V C 2.563 178.640 176.094 -0.029 0.000 1.059 200 V CA 1.895 64.199 62.300 0.008 0.000 1.051 200 V CB -0.816 31.045 31.823 0.063 0.000 0.658 200 V HN 0.471 nan 8.190 nan 0.000 0.455 201 S N -0.368 115.315 115.700 -0.028 0.000 2.344 201 S HA -0.121 4.349 4.470 0.001 0.000 0.217 201 S C 1.925 176.425 174.600 -0.167 0.000 1.033 201 S CA 1.698 59.825 58.200 -0.122 0.000 1.017 201 S CB -0.364 62.811 63.200 -0.041 0.000 0.941 201 S HN 0.480 nan 8.310 nan 0.000 0.430 202 L N 1.522 122.688 121.223 -0.094 0.000 2.051 202 L HA -0.214 4.126 4.340 0.001 0.000 0.214 202 L C 2.866 179.677 176.870 -0.099 0.000 1.076 202 L CA 1.303 56.091 54.840 -0.087 0.000 0.758 202 L CB -0.663 41.398 42.059 0.003 0.000 0.890 202 L HN 0.372 nan 8.230 nan 0.000 0.433 203 Q N -0.593 119.185 119.800 -0.035 0.000 2.119 203 Q HA -0.132 4.208 4.340 0.001 0.000 0.201 203 Q C 2.237 178.163 176.000 -0.123 0.000 0.972 203 Q CA 1.924 57.713 55.803 -0.022 0.000 0.847 203 Q CB -0.609 28.169 28.738 0.067 0.000 0.903 203 Q HN 0.520 nan 8.270 nan 0.000 0.433 204 T N 1.284 115.744 114.554 -0.158 0.000 2.951 204 T HA 0.040 4.391 4.350 0.001 0.000 0.268 204 T C 1.932 176.474 174.700 -0.265 0.000 1.073 204 T CA 0.541 62.522 62.100 -0.199 0.000 1.134 204 T CB 0.028 68.741 68.868 -0.258 0.000 0.884 204 T HN 0.146 nan 8.240 nan 0.000 0.479 205 L N 0.600 121.626 121.223 -0.329 0.000 2.375 205 L HA 0.201 4.541 4.340 0.001 0.000 0.215 205 L C 1.441 178.125 176.870 -0.311 0.000 1.108 205 L CA 0.018 54.640 54.840 -0.363 0.000 0.830 205 L CB -0.062 41.735 42.059 -0.437 0.000 0.959 205 L HN 0.099 nan 8.230 nan 0.000 0.457 206 S N 0.436 115.908 115.700 -0.381 0.000 2.481 206 S HA 0.152 4.623 4.470 0.001 0.000 0.276 206 S C -1.493 172.864 174.600 -0.406 0.000 1.247 206 S CA -1.318 56.552 58.200 -0.549 0.000 1.053 206 S CB 0.954 63.422 63.200 -1.221 0.000 0.925 206 S HN -0.079 nan 8.310 nan 0.000 0.491 207 P HA -0.103 nan 4.420 nan 0.000 0.218 207 P C 0.504 177.666 177.300 -0.229 0.000 1.146 207 P CA 1.082 64.044 63.100 -0.229 0.000 0.813 207 P CB -0.047 31.521 31.700 -0.219 0.000 0.778 208 Y N -0.539 119.541 120.300 -0.365 0.000 2.241 208 Y HA -0.149 4.402 4.550 0.001 0.000 0.286 208 Y C 1.388 177.220 175.900 -0.112 0.000 1.166 208 Y CA 1.213 59.141 58.100 -0.286 0.000 1.203 208 Y CB -0.716 37.437 38.460 -0.512 0.000 0.977 208 Y HN 0.003 nan 8.280 nan 0.000 0.529 209 N N 0.611 119.314 118.700 0.005 0.000 2.575 209 N HA 0.005 4.746 4.740 0.001 0.000 0.275 209 N C 1.285 176.817 175.510 0.038 0.000 1.202 209 N CA 0.007 53.130 53.050 0.123 0.000 0.945 209 N CB 0.187 38.732 38.487 0.097 0.000 1.247 209 N HN 0.421 nan 8.380 nan 0.000 0.510 210 K N 0.831 121.241 120.400 0.018 0.000 1.976 210 K HA -0.183 4.137 4.320 0.001 0.000 0.233 210 K C 1.190 177.791 176.600 0.002 0.000 1.032 210 K CA 2.055 58.335 56.287 -0.012 0.000 1.032 210 K CB -0.230 32.262 32.500 -0.014 0.000 0.733 210 K HN 0.255 nan 8.250 nan 0.000 0.448 211 G N -0.137 108.675 108.800 0.021 0.000 3.936 211 G HA2 0.261 4.221 3.960 0.001 0.000 0.296 211 G HA3 0.261 4.221 3.960 0.001 0.000 0.296 211 G C 0.907 175.823 174.900 0.027 0.000 1.121 211 G CA -0.394 44.716 45.100 0.017 0.000 0.899 211 G HN 0.197 nan 8.290 nan 0.000 0.542 212 L N -0.063 121.185 121.223 0.041 0.000 2.189 212 L HA 0.297 4.637 4.340 0.001 0.000 0.199 212 L C 0.869 177.761 176.870 0.037 0.000 1.074 212 L CA 0.249 55.116 54.840 0.046 0.000 0.783 212 L CB -0.302 41.799 42.059 0.070 0.000 0.955 212 L HN 0.076 nan 8.230 nan 0.000 0.460 213 I N 1.701 122.293 120.570 0.037 0.000 2.556 213 I HA -0.034 4.136 4.170 0.001 0.000 0.284 213 I C 0.980 177.106 176.117 0.015 0.000 1.114 213 I CA 0.524 61.842 61.300 0.031 0.000 1.418 213 I CB 1.248 39.263 38.000 0.026 0.000 1.394 213 I HN 0.149 nan 8.210 nan 0.000 0.552 214 K N 7.092 127.495 120.400 0.004 0.000 2.329 214 K HA 0.243 4.564 4.320 0.001 0.000 0.198 214 K C 0.182 176.764 176.600 -0.031 0.000 1.085 214 K CA 0.962 57.238 56.287 -0.018 0.000 0.961 214 K CB 0.669 33.143 32.500 -0.042 0.000 0.971 214 K HN 0.611 nan 8.250 nan 0.000 0.502 215 R N -1.011 119.465 120.500 -0.040 0.000 2.764 215 R HA 0.776 5.116 4.340 0.001 0.000 0.270 215 R C -1.489 174.869 176.300 0.097 0.000 1.014 215 R CA -0.819 55.260 56.100 -0.034 0.000 0.904 215 R CB 1.977 32.043 30.300 -0.389 0.000 1.236 215 R HN 0.061 nan 8.270 nan 0.000 0.466 216 A N 1.151 124.135 122.820 0.274 0.000 2.606 216 A HA 0.763 5.084 4.320 0.001 0.000 0.293 216 A C -1.418 176.401 177.584 0.391 0.000 1.082 216 A CA -0.721 51.497 52.037 0.302 0.000 0.685 216 A CB 1.610 20.722 19.000 0.187 0.000 1.284 216 A HN 0.597 nan 8.150 nan 0.000 0.408 217 I N 1.467 122.210 120.570 0.288 0.000 2.497 217 I HA 0.278 4.449 4.170 0.001 0.000 0.284 217 I C -0.361 175.886 176.117 0.217 0.000 1.060 217 I CA -0.216 61.145 61.300 0.102 0.000 1.071 217 I CB 2.142 40.076 38.000 -0.110 0.000 1.216 217 I HN 0.476 nan 8.210 nan 0.000 0.442 218 S N 5.811 121.625 115.700 0.189 0.000 2.429 218 S HA 0.433 4.903 4.470 0.001 0.000 0.302 218 S C -0.462 174.264 174.600 0.210 0.000 1.115 218 S CA -0.586 57.750 58.200 0.227 0.000 1.095 218 S CB 1.093 64.476 63.200 0.305 0.000 0.987 218 S HN 0.488 nan 8.310 nan 0.000 0.474 219 Q N 1.554 121.519 119.800 0.274 0.000 2.341 219 Q HA 0.441 4.782 4.340 0.001 0.000 0.268 219 Q C -0.066 176.066 176.000 0.220 0.000 1.013 219 Q CA -0.516 55.494 55.803 0.346 0.000 0.798 219 Q CB 1.646 30.677 28.738 0.487 0.000 1.253 219 Q HN 0.750 nan 8.270 nan 0.000 0.457 220 S N 1.654 117.441 115.700 0.144 0.000 3.628 220 S HA -0.163 4.308 4.470 0.001 0.000 0.373 220 S C -0.256 174.592 174.600 0.413 0.000 0.968 220 S CA 0.586 58.855 58.200 0.116 0.000 1.215 220 S CB -1.187 61.926 63.200 -0.144 0.000 0.912 220 S HN 1.103 nan 8.310 nan 0.000 0.495 221 G N -0.651 108.421 108.800 0.453 0.000 2.380 221 G HA2 0.488 4.449 3.960 0.001 0.000 0.305 221 G HA3 0.488 4.449 3.960 0.001 0.000 0.305 221 G C -1.260 173.836 174.900 0.326 0.000 1.672 221 G CA 0.076 45.544 45.100 0.612 0.000 0.904 221 G HN 1.325 nan 8.290 nan 0.000 0.686 222 V N 1.133 121.152 119.914 0.175 0.000 3.232 222 V HA 0.806 4.927 4.120 0.001 0.000 0.303 222 V C 1.503 177.545 176.094 -0.086 0.000 1.311 222 V CA 0.606 62.955 62.300 0.083 0.000 1.061 222 V CB 1.891 33.787 31.823 0.121 0.000 1.085 222 V HN 1.669 nan 8.190 nan 0.000 0.447 223 G N 1.427 110.206 108.800 -0.036 0.000 2.476 223 G HA2 -0.164 3.797 3.960 0.001 0.000 0.218 223 G HA3 -0.164 3.797 3.960 0.001 0.000 0.218 223 G C 0.987 175.788 174.900 -0.166 0.000 1.164 223 G CA 1.310 46.349 45.100 -0.101 0.000 0.768 223 G HN 0.737 nan 8.290 nan 0.000 0.560 224 L N 0.709 121.872 121.223 -0.101 0.000 2.700 224 L HA 0.106 4.447 4.340 0.001 0.000 0.240 224 L C 0.599 177.293 176.870 -0.293 0.000 1.162 224 L CA -0.708 54.042 54.840 -0.150 0.000 0.874 224 L CB -0.987 41.017 42.059 -0.092 0.000 1.001 224 L HN 0.106 nan 8.230 nan 0.000 0.447 225 C N 2.050 121.062 119.300 -0.481 0.000 2.632 225 C HA 0.127 4.588 4.460 0.001 0.000 0.415 225 C C 0.057 174.571 174.990 -0.793 0.000 1.332 225 C CA -1.091 57.457 59.018 -0.782 0.000 1.874 225 C CB 0.844 27.673 27.740 -1.519 0.000 2.596 225 C HN 0.266 nan 8.230 nan 0.000 0.590 226 P HA -0.164 nan 4.420 nan 0.000 0.216 226 P C 1.551 178.631 177.300 -0.367 0.000 1.157 226 P CA 2.061 64.928 63.100 -0.388 0.000 0.880 226 P CB -0.226 31.300 31.700 -0.290 0.000 0.791 227 W N -0.079 121.051 121.300 -0.284 0.000 2.525 227 W HA 0.175 4.836 4.660 0.001 0.000 0.259 227 W C 1.660 178.057 176.519 -0.204 0.000 1.253 227 W CA 0.481 57.664 57.345 -0.270 0.000 1.262 227 W CB -1.753 27.520 29.460 -0.311 0.000 1.122 227 W HN -0.081 nan 8.180 nan 0.000 0.607 228 A N 2.600 125.057 122.820 -0.605 0.000 1.822 228 A HA -0.007 4.314 4.320 0.001 0.000 0.214 228 A C 1.282 178.608 177.584 -0.430 0.000 1.245 228 A CA 0.849 52.589 52.037 -0.495 0.000 0.608 228 A CB -1.145 17.472 19.000 -0.639 0.000 0.896 228 A HN 0.034 nan 8.150 nan 0.000 0.457 229 I N 0.216 120.565 120.570 -0.368 0.000 2.813 229 I HA 0.136 4.307 4.170 0.001 0.000 0.287 229 I C 0.298 176.259 176.117 -0.259 0.000 1.196 229 I CA 0.517 61.645 61.300 -0.286 0.000 1.421 229 I CB 0.281 38.156 38.000 -0.209 0.000 1.365 229 I HN 0.524 nan 8.210 nan 0.000 0.591 230 Q N 4.548 124.216 119.800 -0.221 0.000 2.331 230 Q HA 0.255 4.595 4.340 0.001 0.000 0.267 230 Q C -0.258 175.696 176.000 -0.075 0.000 1.006 230 Q CA -0.348 55.348 55.803 -0.178 0.000 0.818 230 Q CB 1.661 30.269 28.738 -0.217 0.000 1.276 230 Q HN 0.406 nan 8.270 nan 0.000 0.450 231 Q N 2.153 121.940 119.800 -0.023 0.000 2.282 231 Q HA 0.163 4.504 4.340 0.001 0.000 0.206 231 Q C -0.619 175.427 176.000 0.077 0.000 0.878 231 Q CA 0.315 56.127 55.803 0.016 0.000 0.944 231 Q CB 0.869 29.609 28.738 0.003 0.000 1.100 231 Q HN 0.654 nan 8.270 nan 0.000 0.509 232 D N -0.340 120.155 120.400 0.158 0.000 2.735 232 D HA 0.210 4.850 4.640 0.001 0.000 0.291 232 D C -2.157 174.370 176.300 0.379 0.000 1.205 232 D CA -1.797 52.339 54.000 0.227 0.000 0.777 232 D CB 1.114 42.044 40.800 0.217 0.000 1.234 232 D HN -0.153 nan 8.370 nan 0.000 0.520 233 P HA -0.102 nan 4.420 nan 0.000 0.213 233 P C 1.992 179.519 177.300 0.377 0.000 1.170 233 P CA 0.450 63.744 63.100 0.322 0.000 0.898 233 P CB 0.438 32.245 31.700 0.178 0.000 0.787 234 L N -2.110 119.256 121.223 0.237 0.000 2.123 234 L HA -0.274 4.067 4.340 0.001 0.000 0.217 234 L C 2.331 179.307 176.870 0.177 0.000 1.081 234 L CA 1.534 56.476 54.840 0.171 0.000 0.772 234 L CB -0.651 41.462 42.059 0.090 0.000 0.890 234 L HN -0.075 nan 8.230 nan 0.000 0.437 235 F N -0.225 119.711 119.950 -0.023 0.000 2.043 235 F HA -0.308 4.220 4.527 0.001 0.000 0.297 235 F C 2.156 177.806 175.800 -0.249 0.000 1.121 235 F CA 1.842 59.678 58.000 -0.274 0.000 1.199 235 F CB -0.644 37.966 39.000 -0.650 0.000 0.968 235 F HN 0.149 nan 8.300 nan 0.000 0.478 236 W N -0.088 121.410 121.300 0.330 0.000 2.518 236 W HA 0.046 4.706 4.660 0.001 0.000 0.273 236 W C 2.503 179.197 176.519 0.292 0.000 1.247 236 W CA 0.984 58.467 57.345 0.230 0.000 1.288 236 W CB -1.247 28.174 29.460 -0.066 0.000 1.107 236 W HN 0.164 nan 8.180 nan 0.000 0.586 237 A N 1.037 124.126 122.820 0.449 0.000 1.865 237 A HA -0.262 4.059 4.320 0.001 0.000 0.217 237 A C 2.051 179.759 177.584 0.206 0.000 1.191 237 A CA 2.200 54.415 52.037 0.297 0.000 0.623 237 A CB -1.026 18.102 19.000 0.212 0.000 0.826 237 A HN 0.198 nan 8.150 nan 0.000 0.444 238 K N -1.014 119.472 120.400 0.144 0.000 2.044 238 K HA -0.213 4.107 4.320 0.001 0.000 0.210 238 K C 2.312 178.960 176.600 0.078 0.000 1.049 238 K CA 1.423 57.747 56.287 0.060 0.000 0.927 238 K CB -0.155 32.322 32.500 -0.038 0.000 0.713 238 K HN 0.251 nan 8.250 nan 0.000 0.443 239 R N 0.594 121.169 120.500 0.125 0.000 2.091 239 R HA -0.116 4.225 4.340 0.001 0.000 0.238 239 R C 2.261 178.677 176.300 0.193 0.000 1.136 239 R CA 1.077 57.267 56.100 0.149 0.000 0.959 239 R CB -0.634 29.784 30.300 0.196 0.000 0.856 239 R HN 0.338 nan 8.270 nan 0.000 0.437 240 I N 0.494 121.216 120.570 0.253 0.000 2.286 240 I HA -0.136 4.035 4.170 0.001 0.000 0.245 240 I C 2.477 178.677 176.117 0.140 0.000 1.104 240 I CA 1.052 62.486 61.300 0.225 0.000 1.397 240 I CB -1.461 36.677 38.000 0.229 0.000 1.072 240 I HN 0.031 nan 8.210 nan 0.000 0.417 241 A N 1.044 123.934 122.820 0.117 0.000 1.869 241 A HA -0.269 4.052 4.320 0.001 0.000 0.218 241 A C 2.244 179.867 177.584 0.065 0.000 1.203 241 A CA 2.105 54.188 52.037 0.077 0.000 0.638 241 A CB -0.930 18.107 19.000 0.062 0.000 0.831 241 A HN 0.482 nan 8.150 nan 0.000 0.450 242 E N -0.765 119.472 120.200 0.062 0.000 2.097 242 E HA -0.233 4.118 4.350 0.001 0.000 0.196 242 E C 2.083 178.719 176.600 0.061 0.000 1.000 242 E CA 1.314 57.743 56.400 0.049 0.000 0.804 242 E CB -0.139 29.585 29.700 0.040 0.000 0.740 242 E HN 0.397 nan 8.360 nan 0.000 0.454 243 K N 0.534 120.985 120.400 0.085 0.000 2.097 243 K HA -0.087 4.233 4.320 0.001 0.000 0.205 243 K C 2.042 178.687 176.600 0.074 0.000 1.050 243 K CA 1.126 57.467 56.287 0.090 0.000 0.938 243 K CB 0.100 32.677 32.500 0.128 0.000 0.718 243 K HN 0.180 nan 8.250 nan 0.000 0.442 244 V N -2.867 117.089 119.914 0.070 0.000 3.633 244 V HA 0.317 4.438 4.120 0.001 0.000 0.283 244 V C 0.794 176.913 176.094 0.042 0.000 1.305 244 V CA 0.359 62.692 62.300 0.055 0.000 1.153 244 V CB -0.390 31.465 31.823 0.053 0.000 0.950 244 V HN 0.306 nan 8.190 nan 0.000 0.432 245 G N -0.192 108.632 108.800 0.040 0.000 2.272 245 G HA2 -0.234 3.726 3.960 0.001 0.000 0.280 245 G HA3 -0.234 3.726 3.960 0.001 0.000 0.280 245 G C 0.001 174.917 174.900 0.026 0.000 1.067 245 G CA 0.130 45.248 45.100 0.030 0.000 0.902 245 G HN 0.718 nan 8.290 nan 0.000 0.500 246 c N -0.322 118.296 118.600 0.030 0.000 2.470 246 c HA 0.669 5.240 4.570 0.001 0.000 0.341 246 c C -1.717 172.385 174.090 0.021 0.000 1.190 246 c CA -1.521 54.823 56.329 0.025 0.000 1.904 246 c CB 1.670 44.199 42.510 0.031 0.000 2.354 246 c HN 0.422 nan 8.230 nan 0.000 0.509 247 P HA 0.092 nan 4.420 nan 0.000 0.266 247 P C 0.472 177.779 177.300 0.011 0.000 1.215 247 P CA 0.284 63.390 63.100 0.011 0.000 0.763 247 P CB 0.309 32.014 31.700 0.009 0.000 0.806 248 V N -0.316 119.600 119.914 0.004 0.000 3.647 248 V HA 0.038 4.158 4.120 0.001 0.000 0.279 248 V C 1.026 177.114 176.094 -0.010 0.000 1.314 248 V CA 0.561 62.859 62.300 -0.003 0.000 1.125 248 V CB -0.510 31.304 31.823 -0.015 0.000 0.907 248 V HN 0.296 nan 8.190 nan 0.000 0.434 249 D N 2.428 122.824 120.400 -0.007 0.000 2.117 249 D HA -0.025 4.615 4.640 0.001 0.000 0.198 249 D C 0.662 176.958 176.300 -0.006 0.000 0.982 249 D CA 2.042 56.036 54.000 -0.010 0.000 0.828 249 D CB 0.311 41.106 40.800 -0.007 0.000 0.967 249 D HN 0.831 nan 8.370 nan 0.000 0.464 250 D N -1.798 118.602 120.400 0.001 0.000 2.655 250 D HA 0.037 4.678 4.640 0.001 0.000 0.229 250 D C 1.061 177.369 176.300 0.012 0.000 1.229 250 D CA -0.289 53.714 54.000 0.005 0.000 0.807 250 D CB 1.410 42.212 40.800 0.004 0.000 1.514 250 D HN -0.155 nan 8.370 nan 0.000 0.444 251 T N -0.127 114.438 114.554 0.017 0.000 2.635 251 T HA -0.221 4.129 4.350 0.001 0.000 0.267 251 T C 1.875 176.590 174.700 0.025 0.000 1.040 251 T CA 1.707 63.823 62.100 0.027 0.000 1.156 251 T CB -0.922 67.965 68.868 0.032 0.000 0.863 251 T HN 0.290 nan 8.240 nan 0.000 0.430 252 S N 1.747 117.458 115.700 0.019 0.000 2.380 252 S HA -0.186 4.285 4.470 0.001 0.000 0.229 252 S C 2.125 176.734 174.600 0.014 0.000 1.050 252 S CA 1.912 60.121 58.200 0.016 0.000 1.100 252 S CB -0.428 62.778 63.200 0.011 0.000 0.984 252 S HN 0.653 nan 8.310 nan 0.000 0.434 253 K N 0.124 120.531 120.400 0.012 0.000 2.147 253 K HA -0.042 4.278 4.320 0.001 0.000 0.205 253 K C 2.266 178.875 176.600 0.015 0.000 1.049 253 K CA 1.219 57.513 56.287 0.011 0.000 0.936 253 K CB -0.176 32.329 32.500 0.008 0.000 0.722 253 K HN 0.382 nan 8.250 nan 0.000 0.446 254 M N 0.302 119.914 119.600 0.020 0.000 2.115 254 M HA -0.083 4.398 4.480 0.001 0.000 0.261 254 M C 2.242 178.561 176.300 0.031 0.000 1.079 254 M CA 1.396 56.713 55.300 0.027 0.000 1.143 254 M CB -0.103 32.517 32.600 0.034 0.000 1.332 254 M HN 0.159 nan 8.290 nan 0.000 0.421 255 A N 0.462 123.302 122.820 0.035 0.000 1.869 255 A HA -0.183 4.138 4.320 0.001 0.000 0.218 255 A C 2.267 179.863 177.584 0.020 0.000 1.203 255 A CA 2.269 54.327 52.037 0.036 0.000 0.638 255 A CB -2.005 17.019 19.000 0.040 0.000 0.831 255 A HN 0.666 nan 8.150 nan 0.000 0.450 256 G N -1.412 107.397 108.800 0.014 0.000 2.475 256 G HA2 -0.351 3.610 3.960 0.001 0.000 0.220 256 G HA3 -0.351 3.610 3.960 0.001 0.000 0.220 256 G C 1.748 176.650 174.900 0.003 0.000 1.125 256 G CA 1.421 46.524 45.100 0.004 0.000 0.755 256 G HN 0.668 nan 8.290 nan 0.000 0.565 257 c N -0.020 118.586 118.600 0.010 0.000 2.476 257 c HA 0.179 4.750 4.570 0.001 0.000 0.278 257 c C 2.958 177.053 174.090 0.010 0.000 1.274 257 c CA 0.755 57.090 56.329 0.011 0.000 1.713 257 c CB -1.106 41.414 42.510 0.016 0.000 2.039 257 c HN 0.433 nan 8.230 nan 0.000 0.484 258 L N 0.708 121.940 121.223 0.014 0.000 1.989 258 L HA -0.153 4.188 4.340 0.001 0.000 0.211 258 L C 2.325 179.191 176.870 -0.006 0.000 1.071 258 L CA 1.710 56.557 54.840 0.012 0.000 0.749 258 L CB -0.710 41.362 42.059 0.023 0.000 0.890 258 L HN 0.319 nan 8.230 nan 0.000 0.431 259 K N 0.118 120.510 120.400 -0.014 0.000 2.665 259 K HA 0.011 4.332 4.320 0.001 0.000 0.196 259 K C 0.959 177.541 176.600 -0.031 0.000 1.021 259 K CA 0.587 56.852 56.287 -0.036 0.000 1.066 259 K CB -0.003 32.470 32.500 -0.044 0.000 0.849 259 K HN 0.451 nan 8.250 nan 0.000 0.500 260 I N -1.139 119.421 120.570 -0.017 0.000 4.765 260 I HA -0.029 4.141 4.170 0.001 0.000 0.349 260 I C -0.063 176.050 176.117 -0.006 0.000 1.278 260 I CA -0.040 61.252 61.300 -0.013 0.000 1.331 260 I CB 1.192 39.187 38.000 -0.008 0.000 1.570 260 I HN -0.107 nan 8.210 nan 0.000 0.538 261 T N 1.495 116.047 114.554 -0.003 0.000 2.913 261 T HA 0.069 4.420 4.350 0.001 0.000 0.297 261 T C -0.055 174.647 174.700 0.003 0.000 1.029 261 T CA -0.138 61.965 62.100 0.005 0.000 1.104 261 T CB 1.117 69.992 68.868 0.012 0.000 0.964 261 T HN -0.012 nan 8.240 nan 0.000 0.532 262 D N 2.558 122.963 120.400 0.009 0.000 2.472 262 D HA 0.063 4.704 4.640 0.001 0.000 0.248 262 D C -1.460 174.848 176.300 0.012 0.000 1.174 262 D CA -1.884 52.123 54.000 0.010 0.000 0.883 262 D CB 1.127 41.936 40.800 0.015 0.000 1.149 262 D HN 0.119 nan 8.370 nan 0.000 0.488 263 P HA -0.139 nan 4.420 nan 0.000 0.217 263 P C 0.966 178.281 177.300 0.025 0.000 1.148 263 P CA 1.189 64.296 63.100 0.010 0.000 0.828 263 P CB 0.364 32.068 31.700 0.007 0.000 0.783 264 R N -0.258 120.258 120.500 0.027 0.000 2.061 264 R HA 0.010 4.351 4.340 0.001 0.000 0.230 264 R C 2.356 178.679 176.300 0.039 0.000 1.140 264 R CA 1.804 57.925 56.100 0.034 0.000 0.940 264 R CB -1.869 28.448 30.300 0.028 0.000 0.839 264 R HN 0.085 nan 8.270 nan 0.000 0.429 265 A N 0.656 123.498 122.820 0.036 0.000 1.972 265 A HA -0.110 4.211 4.320 0.001 0.000 0.219 265 A C 2.044 179.662 177.584 0.056 0.000 1.169 265 A CA 1.107 53.171 52.037 0.045 0.000 0.635 265 A CB -0.529 18.494 19.000 0.039 0.000 0.810 265 A HN 0.211 nan 8.150 nan 0.000 0.446 266 L N -0.521 120.728 121.223 0.043 0.000 2.083 266 L HA -0.092 4.249 4.340 0.001 0.000 0.209 266 L C 2.503 179.401 176.870 0.048 0.000 1.083 266 L CA 2.560 57.421 54.840 0.035 0.000 0.752 266 L CB -0.790 41.273 42.059 0.007 0.000 0.899 266 L HN 0.355 nan 8.230 nan 0.000 0.433 267 T N -0.778 113.812 114.554 0.061 0.000 2.851 267 T HA -0.042 4.308 4.350 0.001 0.000 0.262 267 T C 1.707 176.491 174.700 0.141 0.000 1.043 267 T CA 0.949 63.108 62.100 0.098 0.000 1.140 267 T CB -0.131 68.791 68.868 0.090 0.000 0.872 267 T HN 0.204 nan 8.240 nan 0.000 0.446 268 L N 0.965 122.250 121.223 0.104 0.000 2.627 268 L HA 0.228 4.569 4.340 0.001 0.000 0.233 268 L C 2.375 179.326 176.870 0.135 0.000 1.144 268 L CA -0.099 54.800 54.840 0.098 0.000 0.892 268 L CB -0.355 41.738 42.059 0.057 0.000 1.039 268 L HN 0.222 nan 8.230 nan 0.000 0.442 269 A N -0.876 122.052 122.820 0.179 0.000 2.169 269 A HA -0.107 4.214 4.320 0.001 0.000 0.212 269 A C 0.493 178.286 177.584 0.348 0.000 1.153 269 A CA 0.481 52.647 52.037 0.215 0.000 0.756 269 A CB -0.105 19.010 19.000 0.192 0.000 0.813 269 A HN 0.333 nan 8.150 nan 0.000 0.471 270 Y N 0.043 120.485 120.300 0.237 0.000 2.393 270 Y HA 0.605 5.156 4.550 0.001 0.000 0.341 270 Y C -0.510 175.517 175.900 0.212 0.000 0.988 270 Y CA -1.888 56.398 58.100 0.309 0.000 1.078 270 Y CB 1.165 39.959 38.460 0.557 0.000 1.203 270 Y HN 0.055 nan 8.280 nan 0.000 0.453 271 K N 7.499 127.774 120.400 -0.208 0.000 2.652 271 K HA 0.361 4.682 4.320 0.001 0.000 0.249 271 K C -2.069 174.322 176.600 -0.349 0.000 0.986 271 K CA -0.593 55.502 56.287 -0.319 0.000 0.867 271 K CB 1.114 33.578 32.500 -0.060 0.000 1.201 271 K HN 0.887 nan 8.250 nan 0.000 0.450 272 L N 6.696 127.617 121.223 -0.503 0.000 2.462 272 L HA 0.169 4.510 4.340 0.001 0.000 0.272 272 L C -1.621 175.188 176.870 -0.101 0.000 1.166 272 L CA -1.398 53.318 54.840 -0.205 0.000 0.880 272 L CB 0.977 42.944 42.059 -0.154 0.000 1.142 272 L HN 0.688 nan 8.230 nan 0.000 0.473 273 P HA -0.216 nan 4.420 nan 0.000 0.212 273 P C 0.160 177.402 177.300 -0.097 0.000 1.174 273 P CA 0.978 64.020 63.100 -0.095 0.000 0.934 273 P CB 0.003 31.552 31.700 -0.252 0.000 0.791 274 L N -2.124 119.022 121.223 -0.130 0.000 3.632 274 L HA -0.198 4.143 4.340 0.001 0.000 0.510 274 L C 0.512 177.344 176.870 -0.062 0.000 1.299 274 L CA 0.309 55.100 54.840 -0.081 0.000 0.829 274 L CB -2.399 39.630 42.059 -0.050 0.000 1.559 274 L HN 0.425 nan 8.230 nan 0.000 0.857 275 G N -1.202 107.552 108.800 -0.077 0.000 2.489 275 G HA2 0.394 4.355 3.960 0.001 0.000 0.305 275 G HA3 0.394 4.355 3.960 0.001 0.000 0.305 275 G C -0.810 174.063 174.900 -0.045 0.000 1.311 275 G CA -0.189 44.884 45.100 -0.044 0.000 0.813 275 G HN -0.027 nan 8.290 nan 0.000 0.480 276 S N 1.265 116.956 115.700 -0.015 0.000 2.560 276 S HA 0.399 4.870 4.470 0.001 0.000 0.323 276 S C 0.692 175.300 174.600 0.013 0.000 1.191 276 S CA 0.458 58.658 58.200 -0.000 0.000 1.231 276 S CB -0.580 62.627 63.200 0.012 0.000 1.224 276 S HN 0.908 nan 8.310 nan 0.000 0.545 277 T N 0.065 114.625 114.554 0.010 0.000 2.902 277 T HA 0.396 4.746 4.350 0.001 0.000 0.283 277 T C 0.941 175.709 174.700 0.114 0.000 1.009 277 T CA -0.990 61.160 62.100 0.084 0.000 1.051 277 T CB 1.709 70.570 68.868 -0.012 0.000 0.999 277 T HN 0.529 nan 8.240 nan 0.000 0.474 278 E N 0.663 120.955 120.200 0.152 0.000 2.107 278 E HA -0.042 4.309 4.350 0.001 0.000 0.191 278 E C -0.545 175.918 176.600 -0.228 0.000 0.982 278 E CA 0.725 57.060 56.400 -0.108 0.000 0.809 278 E CB 0.115 29.648 29.700 -0.278 0.000 0.756 278 E HN 0.720 nan 8.360 nan 0.000 0.459 279 Y N -0.247 120.161 120.300 0.182 0.000 2.534 279 Y HA 0.413 4.964 4.550 0.001 0.000 0.329 279 Y C -2.163 173.927 175.900 0.318 0.000 1.154 279 Y CA -3.418 54.797 58.100 0.192 0.000 1.192 279 Y CB 0.143 38.649 38.460 0.078 0.000 1.275 279 Y HN -0.106 nan 8.280 nan 0.000 0.491 280 P HA 0.031 nan 4.420 nan 0.000 0.268 280 P C 0.296 177.804 177.300 0.346 0.000 1.205 280 P CA -0.187 63.100 63.100 0.312 0.000 0.771 280 P CB 0.769 32.594 31.700 0.209 0.000 0.858 281 K N 2.317 122.806 120.400 0.148 0.000 2.286 281 K HA -0.144 4.177 4.320 0.001 0.000 0.203 281 K C 1.709 178.385 176.600 0.127 0.000 1.045 281 K CA 1.059 57.403 56.287 0.094 0.000 0.935 281 K CB -0.831 31.648 32.500 -0.034 0.000 0.737 281 K HN 0.512 nan 8.250 nan 0.000 0.460 282 L N 0.872 122.059 121.223 -0.059 0.000 2.127 282 L HA -0.204 4.137 4.340 0.001 0.000 0.211 282 L C 0.886 177.641 176.870 -0.191 0.000 1.089 282 L CA 1.480 56.190 54.840 -0.218 0.000 0.757 282 L CB -0.252 41.573 42.059 -0.389 0.000 0.899 282 L HN 0.337 nan 8.230 nan 0.000 0.434 283 H N -1.995 117.156 119.070 0.134 0.000 2.787 283 H HA -0.004 4.552 4.556 0.001 0.000 0.302 283 H C -0.146 175.086 175.328 -0.160 0.000 1.098 283 H CA 0.258 56.294 56.048 -0.020 0.000 1.192 283 H CB -0.031 29.673 29.762 -0.097 0.000 1.316 283 H HN 0.358 nan 8.280 nan 0.000 0.590 284 Y N -1.640 118.666 120.300 0.010 0.000 2.563 284 Y HA 0.118 4.668 4.550 0.001 0.000 0.273 284 Y C 0.010 175.834 175.900 -0.126 0.000 1.034 284 Y CA -0.731 57.388 58.100 0.032 0.000 1.217 284 Y CB 0.615 39.138 38.460 0.104 0.000 1.380 284 Y HN 0.085 nan 8.280 nan 0.000 0.568 285 L N 2.101 123.278 121.223 -0.076 0.000 2.515 285 L HA 0.180 4.521 4.340 0.001 0.000 0.281 285 L C 1.132 177.615 176.870 -0.644 0.000 1.131 285 L CA 0.385 55.097 54.840 -0.214 0.000 0.905 285 L CB 0.077 42.047 42.059 -0.147 0.000 1.246 285 L HN 0.235 nan 8.230 nan 0.000 0.463 286 S N 3.850 118.928 115.700 -1.036 0.000 2.431 286 S HA 0.186 4.657 4.470 0.001 0.000 0.210 286 S C 0.460 174.233 174.600 -1.378 0.000 1.013 286 S CA -0.042 56.980 58.200 -1.964 0.000 0.920 286 S CB -0.370 61.062 63.200 -2.946 0.000 0.882 286 S HN 0.313 nan 8.310 nan 0.000 0.567 287 F N 4.251 123.815 119.950 -0.644 0.000 2.439 287 F HA 0.620 5.148 4.527 0.001 0.000 0.356 287 F C 0.282 175.852 175.800 -0.383 0.000 1.161 287 F CA -1.234 56.566 58.000 -0.332 0.000 1.151 287 F CB 0.144 39.071 39.000 -0.123 0.000 1.222 287 F HN 0.192 nan 8.300 nan 0.000 0.558 288 V N 0.779 120.440 119.914 -0.422 0.000 3.232 288 V HA 0.711 4.831 4.120 0.001 0.000 0.303 288 V C -2.767 172.871 176.094 -0.760 0.000 1.311 288 V CA -2.782 58.903 62.300 -1.025 0.000 1.061 288 V CB 2.097 33.396 31.823 -0.873 0.000 1.085 288 V HN 0.241 nan 8.190 nan 0.000 0.447 289 P HA 0.260 nan 4.420 nan 0.000 0.268 289 P C -0.349 176.788 177.300 -0.271 0.000 1.208 289 P CA 0.406 63.291 63.100 -0.358 0.000 0.777 289 P CB 1.152 32.635 31.700 -0.362 0.000 0.875 290 V N -0.527 119.297 119.914 -0.149 0.000 3.164 290 V HA 0.597 4.718 4.120 0.001 0.000 0.313 290 V C -0.003 176.045 176.094 -0.077 0.000 1.188 290 V CA -1.315 60.920 62.300 -0.108 0.000 1.058 290 V CB 1.599 33.388 31.823 -0.057 0.000 1.110 290 V HN 0.299 nan 8.190 nan 0.000 0.453 291 I N 2.106 122.647 120.570 -0.049 0.000 2.385 291 I HA 0.519 4.690 4.170 0.001 0.000 0.294 291 I C -0.156 175.961 176.117 0.001 0.000 0.988 291 I CA -0.247 61.037 61.300 -0.026 0.000 1.265 291 I CB 1.379 39.364 38.000 -0.024 0.000 1.388 291 I HN 1.025 nan 8.210 nan 0.000 0.480 292 D N 3.660 124.075 120.400 0.024 0.000 2.574 292 D HA 0.391 5.032 4.640 0.001 0.000 0.210 292 D C 0.846 177.186 176.300 0.065 0.000 1.277 292 D CA -0.288 53.745 54.000 0.055 0.000 1.121 292 D CB 0.265 41.118 40.800 0.088 0.000 1.192 292 D HN 0.493 nan 8.370 nan 0.000 0.602 293 G N -1.653 107.207 108.800 0.100 0.000 3.146 293 G HA2 0.183 4.144 3.960 0.001 0.000 0.238 293 G HA3 0.183 4.144 3.960 0.001 0.000 0.238 293 G C 0.179 175.151 174.900 0.120 0.000 1.022 293 G CA 0.528 45.681 45.100 0.088 0.000 0.880 293 G HN 0.506 nan 8.290 nan 0.000 0.533 294 D N -0.338 120.186 120.400 0.206 0.000 3.099 294 D HA 0.160 4.801 4.640 0.001 0.000 0.291 294 D C 1.677 178.209 176.300 0.386 0.000 1.209 294 D CA -0.209 53.985 54.000 0.324 0.000 1.032 294 D CB -0.343 40.778 40.800 0.535 0.000 1.324 294 D HN 0.054 nan 8.370 nan 0.000 0.440 295 F N 1.215 121.276 119.950 0.186 0.000 2.022 295 F HA 0.186 4.714 4.527 0.001 0.000 0.293 295 F C 0.853 176.596 175.800 -0.094 0.000 1.142 295 F CA 0.862 58.809 58.000 -0.088 0.000 1.177 295 F CB 0.222 38.821 39.000 -0.668 0.000 0.982 295 F HN -0.179 nan 8.300 nan 0.000 0.473 296 I N 1.979 122.602 120.570 0.089 0.000 2.313 296 I HA 0.163 4.334 4.170 0.001 0.000 0.286 296 I C -1.903 174.214 176.117 0.000 0.000 1.091 296 I CA -2.231 59.064 61.300 -0.008 0.000 1.216 296 I CB -0.036 37.969 38.000 0.009 0.000 1.434 296 I HN 0.018 nan 8.210 nan 0.000 0.487 297 P HA -0.121 nan 4.420 nan 0.000 0.205 297 P C -0.090 177.207 177.300 -0.005 0.000 1.203 297 P CA 1.306 64.403 63.100 -0.004 0.000 0.926 297 P CB 0.292 31.976 31.700 -0.027 0.000 0.767 298 D N -2.767 117.623 120.400 -0.016 0.000 2.689 298 D HA 0.163 4.804 4.640 0.001 0.000 0.255 298 D C -0.430 175.861 176.300 -0.015 0.000 1.113 298 D CA -0.838 53.157 54.000 -0.009 0.000 1.115 298 D CB -0.441 40.359 40.800 0.000 0.000 1.334 298 D HN -0.138 nan 8.370 nan 0.000 0.621 299 D N -0.041 120.355 120.400 -0.008 0.000 2.581 299 D HA -0.014 4.627 4.640 0.001 0.000 0.238 299 D C -1.345 174.959 176.300 0.007 0.000 1.145 299 D CA -0.945 53.049 54.000 -0.010 0.000 0.866 299 D CB 1.009 41.808 40.800 -0.003 0.000 1.151 299 D HN 0.059 nan 8.370 nan 0.000 0.500 300 P HA -0.260 nan 4.420 nan 0.000 0.220 300 P C 1.644 179.044 177.300 0.168 0.000 1.155 300 P CA 1.739 64.841 63.100 0.003 0.000 0.880 300 P CB -0.018 31.671 31.700 -0.018 0.000 0.790 301 V N -2.182 117.842 119.914 0.183 0.000 2.370 301 V HA -0.290 3.831 4.120 0.001 0.000 0.252 301 V C 1.768 178.006 176.094 0.240 0.000 1.068 301 V CA 2.389 64.801 62.300 0.186 0.000 1.061 301 V CB -1.453 30.378 31.823 0.013 0.000 0.656 301 V HN 0.132 nan 8.190 nan 0.000 0.455 302 N N 0.433 119.235 118.700 0.170 0.000 2.415 302 N HA 0.182 4.922 4.740 0.001 0.000 0.176 302 N C 1.693 177.307 175.510 0.172 0.000 1.042 302 N CA 1.226 54.377 53.050 0.169 0.000 0.902 302 N CB -0.034 38.506 38.487 0.090 0.000 0.986 302 N HN 0.511 nan 8.380 nan 0.000 0.447 303 L N 0.058 121.346 121.223 0.108 0.000 2.549 303 L HA -0.063 4.278 4.340 0.001 0.000 0.229 303 L C 1.320 178.161 176.870 -0.049 0.000 1.158 303 L CA 0.489 55.320 54.840 -0.016 0.000 0.842 303 L CB -0.587 41.398 42.059 -0.122 0.000 0.952 303 L HN 0.070 nan 8.230 nan 0.000 0.452 304 Y N 0.458 120.765 120.300 0.011 0.000 2.556 304 Y HA -0.195 4.355 4.550 0.001 0.000 0.290 304 Y C 2.498 178.484 175.900 0.144 0.000 1.149 304 Y CA 0.794 58.902 58.100 0.015 0.000 1.329 304 Y CB -0.513 37.826 38.460 -0.202 0.000 0.975 304 Y HN 0.190 nan 8.280 nan 0.000 0.561 305 A N -0.122 122.858 122.820 0.267 0.000 2.067 305 A HA -0.154 4.166 4.320 0.001 0.000 0.219 305 A C 2.078 179.686 177.584 0.039 0.000 1.158 305 A CA 1.357 53.480 52.037 0.144 0.000 0.661 305 A CB -0.361 18.670 19.000 0.052 0.000 0.801 305 A HN 0.402 nan 8.150 nan 0.000 0.452 306 N N 0.686 119.379 118.700 -0.011 0.000 2.171 306 N HA -0.054 4.687 4.740 0.001 0.000 0.184 306 N C 1.701 177.182 175.510 -0.048 0.000 1.021 306 N CA 1.371 54.387 53.050 -0.057 0.000 0.854 306 N CB -0.467 37.951 38.487 -0.115 0.000 0.994 306 N HN 0.423 nan 8.380 nan 0.000 0.426 307 A N 0.896 123.683 122.820 -0.056 0.000 2.248 307 A HA 0.221 4.542 4.320 0.001 0.000 0.210 307 A C 2.138 179.761 177.584 0.066 0.000 1.174 307 A CA 0.950 52.993 52.037 0.010 0.000 0.750 307 A CB -0.507 18.507 19.000 0.022 0.000 0.780 307 A HN 0.275 nan 8.150 nan 0.000 0.478 308 A N -0.268 122.556 122.820 0.006 0.000 2.042 308 A HA -0.173 4.147 4.320 0.001 0.000 0.222 308 A C 1.065 178.646 177.584 -0.005 0.000 1.167 308 A CA 1.822 53.842 52.037 -0.029 0.000 0.649 308 A CB -0.155 18.840 19.000 -0.008 0.000 0.809 308 A HN 0.370 nan 8.150 nan 0.000 0.457 309 D N -1.047 119.373 120.400 0.033 0.000 2.891 309 D HA 0.359 4.999 4.640 0.001 0.000 0.332 309 D C -1.163 175.182 176.300 0.074 0.000 1.369 309 D CA 0.094 54.123 54.000 0.047 0.000 0.827 309 D CB 0.883 41.696 40.800 0.022 0.000 1.141 309 D HN -0.003 nan 8.370 nan 0.000 0.464 310 V N 1.641 121.641 119.914 0.143 0.000 2.357 310 V HA 0.109 4.229 4.120 0.001 0.000 0.281 310 V C -0.103 176.140 176.094 0.248 0.000 1.015 310 V CA -0.940 61.442 62.300 0.137 0.000 0.827 310 V CB 1.831 33.698 31.823 0.074 0.000 1.018 310 V HN 0.069 nan 8.190 nan 0.000 0.432 311 D N 3.522 124.046 120.400 0.206 0.000 2.506 311 D HA 0.052 4.692 4.640 0.001 0.000 0.234 311 D C -0.780 175.804 176.300 0.474 0.000 1.143 311 D CA 0.968 55.175 54.000 0.344 0.000 0.871 311 D CB 1.093 42.010 40.800 0.196 0.000 1.190 311 D HN 0.431 nan 8.370 nan 0.000 0.459 312 Y N 1.155 121.612 120.300 0.263 0.000 2.562 312 Y HA 0.526 5.076 4.550 0.001 0.000 0.345 312 Y C -1.349 174.487 175.900 -0.108 0.000 1.045 312 Y CA -1.106 56.986 58.100 -0.012 0.000 1.028 312 Y CB 1.279 39.406 38.460 -0.554 0.000 1.297 312 Y HN 0.272 nan 8.280 nan 0.000 0.463 313 I N 3.937 124.154 120.570 -0.588 0.000 2.644 313 I HA 0.757 4.927 4.170 0.001 0.000 0.291 313 I C -1.126 174.539 176.117 -0.752 0.000 1.180 313 I CA -0.906 59.979 61.300 -0.692 0.000 1.040 313 I CB 1.963 39.406 38.000 -0.928 0.000 1.255 313 I HN 0.758 nan 8.210 nan 0.000 0.422 314 A N 3.990 126.467 122.820 -0.572 0.000 2.498 314 A HA 1.032 5.353 4.320 0.001 0.000 0.298 314 A C -0.606 176.810 177.584 -0.281 0.000 1.075 314 A CA -0.452 51.344 52.037 -0.403 0.000 0.714 314 A CB 2.170 20.852 19.000 -0.531 0.000 1.299 314 A HN 0.920 nan 8.150 nan 0.000 0.407 315 G N -0.778 107.748 108.800 -0.456 0.000 2.506 315 G HA2 0.751 4.712 3.960 0.001 0.000 0.292 315 G HA3 0.751 4.712 3.960 0.001 0.000 0.292 315 G C -0.627 173.845 174.900 -0.713 0.000 1.425 315 G CA 0.377 44.834 45.100 -1.072 0.000 0.788 315 G HN 1.657 nan 8.290 nan 0.000 0.490 316 T N -1.829 112.393 114.554 -0.554 0.000 2.742 316 T HA 0.704 5.055 4.350 0.001 0.000 0.282 316 T C -0.970 173.726 174.700 -0.005 0.000 1.025 316 T CA -1.017 60.980 62.100 -0.171 0.000 1.020 316 T CB 2.003 70.844 68.868 -0.044 0.000 1.317 316 T HN 0.383 nan 8.240 nan 0.000 0.538 317 N N 1.694 120.424 118.700 0.051 0.000 2.400 317 N HA 0.286 5.026 4.740 0.001 0.000 0.288 317 N C 0.678 176.261 175.510 0.121 0.000 1.024 317 N CA -0.630 52.528 53.050 0.181 0.000 0.894 317 N CB 1.585 40.164 38.487 0.155 0.000 1.173 317 N HN 0.868 nan 8.380 nan 0.000 0.487 318 D N 1.899 122.378 120.400 0.132 0.000 2.170 318 D HA -0.248 4.392 4.640 0.001 0.000 0.193 318 D C 0.495 176.859 176.300 0.106 0.000 1.004 318 D CA 1.658 55.715 54.000 0.094 0.000 0.860 318 D CB 0.066 40.912 40.800 0.077 0.000 0.931 318 D HN 0.461 nan 8.370 nan 0.000 0.448 319 M N 0.320 119.997 119.600 0.128 0.000 3.076 319 M HA 0.085 4.565 4.480 0.001 0.000 0.296 319 M C 0.385 176.783 176.300 0.164 0.000 1.185 319 M CA -0.376 55.021 55.300 0.162 0.000 0.932 319 M CB 0.658 33.376 32.600 0.196 0.000 1.288 319 M HN -0.184 nan 8.290 nan 0.000 0.536 320 D N 0.853 121.324 120.400 0.118 0.000 2.133 320 D HA -0.140 4.500 4.640 0.001 0.000 0.195 320 D C 1.763 178.156 176.300 0.155 0.000 0.997 320 D CA 1.753 55.774 54.000 0.035 0.000 0.840 320 D CB 0.215 40.897 40.800 -0.198 0.000 0.947 320 D HN 0.614 nan 8.370 nan 0.000 0.452 321 G N -0.490 108.498 108.800 0.314 0.000 2.559 321 G HA2 -0.265 3.696 3.960 0.001 0.000 0.216 321 G HA3 -0.265 3.696 3.960 0.001 0.000 0.216 321 G C 1.472 176.498 174.900 0.211 0.000 1.126 321 G CA 0.509 45.856 45.100 0.412 0.000 0.778 321 G HN 0.397 nan 8.290 nan 0.000 0.543 322 H N 0.422 119.533 119.070 0.069 0.000 2.394 322 H HA -0.151 4.405 4.556 0.001 0.000 0.297 322 H C 2.369 177.596 175.328 -0.168 0.000 1.113 322 H CA 1.674 57.707 56.048 -0.025 0.000 1.277 322 H CB -0.193 29.540 29.762 -0.049 0.000 1.370 322 H HN 0.305 nan 8.280 nan 0.000 0.506 323 L N 0.357 121.493 121.223 -0.144 0.000 1.976 323 L HA -0.172 4.168 4.340 0.001 0.000 0.209 323 L C 2.307 178.929 176.870 -0.413 0.000 1.071 323 L CA 1.867 56.488 54.840 -0.366 0.000 0.746 323 L CB -1.108 40.520 42.059 -0.718 0.000 0.890 323 L HN 0.131 nan 8.230 nan 0.000 0.432 324 F N -1.742 118.182 119.950 -0.043 0.000 2.128 324 F HA -0.078 4.449 4.527 0.001 0.000 0.295 324 F C 2.613 178.367 175.800 -0.077 0.000 1.100 324 F CA 1.311 59.271 58.000 -0.068 0.000 1.260 324 F CB -1.543 37.412 39.000 -0.075 0.000 1.009 324 F HN -0.051 nan 8.300 nan 0.000 0.476 325 V N 0.631 120.604 119.914 0.098 0.000 2.469 325 V HA -0.179 3.942 4.120 0.001 0.000 0.251 325 V C 2.372 178.424 176.094 -0.071 0.000 1.064 325 V CA 2.216 64.530 62.300 0.023 0.000 1.066 325 V CB -1.017 30.824 31.823 0.031 0.000 0.667 325 V HN 0.436 nan 8.190 nan 0.000 0.461 326 G N -0.895 107.783 108.800 -0.202 0.000 2.432 326 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 326 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 326 G C 1.519 176.361 174.900 -0.096 0.000 1.135 326 G CA 1.082 46.047 45.100 -0.225 0.000 0.767 326 G HN 0.516 nan 8.290 nan 0.000 0.550 327 M N 0.187 119.754 119.600 -0.055 0.000 2.288 327 M HA 0.060 4.540 4.480 0.001 0.000 0.266 327 M C 1.741 178.038 176.300 -0.006 0.000 1.072 327 M CA 0.869 56.158 55.300 -0.020 0.000 1.132 327 M CB -0.032 32.571 32.600 0.006 0.000 1.386 327 M HN 0.043 nan 8.290 nan 0.000 0.432 328 D N 0.032 120.438 120.400 0.009 0.000 2.154 328 D HA 0.035 4.675 4.640 0.001 0.000 0.211 328 D C 0.349 176.663 176.300 0.023 0.000 0.977 328 D CA 1.096 55.110 54.000 0.023 0.000 0.869 328 D CB 0.342 41.167 40.800 0.041 0.000 1.022 328 D HN 0.061 nan 8.370 nan 0.000 0.461 329 V N 1.878 121.806 119.914 0.023 0.000 2.409 329 V HA 0.249 4.370 4.120 0.001 0.000 0.290 329 V C -2.458 173.646 176.094 0.017 0.000 1.017 329 V CA -1.499 60.823 62.300 0.036 0.000 0.841 329 V CB 1.913 33.779 31.823 0.072 0.000 1.003 329 V HN -0.102 nan 8.190 nan 0.000 0.426 330 P HA 0.097 nan 4.420 nan 0.000 0.245 330 P C 0.810 178.128 177.300 0.030 0.000 1.670 330 P CA 0.298 63.399 63.100 0.002 0.000 1.146 330 P CB 0.294 32.001 31.700 0.010 0.000 1.954 331 A N 3.106 125.947 122.820 0.035 0.000 2.208 331 A HA -0.075 4.246 4.320 0.001 0.000 0.209 331 A C 1.730 179.414 177.584 0.167 0.000 1.161 331 A CA 0.379 52.485 52.037 0.115 0.000 0.782 331 A CB -0.889 18.195 19.000 0.140 0.000 0.816 331 A HN 0.468 nan 8.150 nan 0.000 0.477 332 I N -1.920 118.682 120.570 0.053 0.000 2.830 332 I HA -0.068 4.103 4.170 0.001 0.000 0.263 332 I C 0.494 176.633 176.117 0.036 0.000 1.230 332 I CA 1.208 62.521 61.300 0.022 0.000 1.480 332 I CB -1.250 36.727 38.000 -0.040 0.000 1.095 332 I HN 0.180 nan 8.210 nan 0.000 0.455 333 N N 2.794 121.529 118.700 0.059 0.000 3.254 333 N HA 0.017 4.758 4.740 0.001 0.000 0.308 333 N C -0.423 175.138 175.510 0.085 0.000 1.281 333 N CA 0.113 53.197 53.050 0.056 0.000 1.212 333 N CB -0.520 37.995 38.487 0.047 0.000 1.478 333 N HN 0.142 nan 8.380 nan 0.000 0.548 334 S N 1.301 117.065 115.700 0.106 0.000 4.117 334 S HA 0.081 4.551 4.470 0.001 0.000 0.191 334 S C 0.674 175.330 174.600 0.092 0.000 1.308 334 S CA -0.356 57.935 58.200 0.151 0.000 0.906 334 S CB -0.246 63.098 63.200 0.241 0.000 1.565 334 S HN 0.627 nan 8.310 nan 0.000 0.439 335 N N 1.529 120.273 118.700 0.073 0.000 2.559 335 N HA 0.071 4.812 4.740 0.001 0.000 0.311 335 N C 1.175 176.714 175.510 0.047 0.000 1.372 335 N CA -0.256 52.825 53.050 0.052 0.000 1.638 335 N CB -0.360 38.148 38.487 0.036 0.000 0.745 335 N HN 0.236 nan 8.380 nan 0.000 1.379 336 K N 0.693 121.116 120.400 0.039 0.000 1.965 336 K HA -0.022 4.298 4.320 0.001 0.000 0.214 336 K C 0.121 176.745 176.600 0.040 0.000 1.042 336 K CA 1.333 57.641 56.287 0.035 0.000 0.950 336 K CB -0.276 32.241 32.500 0.028 0.000 0.733 336 K HN 0.277 nan 8.250 nan 0.000 0.441 337 Q N 1.125 120.950 119.800 0.043 0.000 2.492 337 Q HA 0.055 4.396 4.340 0.001 0.000 0.238 337 Q C -0.715 175.319 176.000 0.057 0.000 1.045 337 Q CA 0.385 56.215 55.803 0.046 0.000 0.934 337 Q CB 0.940 29.705 28.738 0.044 0.000 1.276 337 Q HN 0.437 nan 8.270 nan 0.000 0.521 338 D N -1.630 118.804 120.400 0.056 0.000 2.570 338 D HA 0.505 5.145 4.640 0.001 0.000 0.244 338 D C -1.124 175.215 176.300 0.066 0.000 1.178 338 D CA -0.857 53.180 54.000 0.062 0.000 0.881 338 D CB 0.790 41.622 40.800 0.054 0.000 1.453 338 D HN 0.311 nan 8.370 nan 0.000 0.447 339 V N -1.844 118.112 119.914 0.069 0.000 2.667 339 V HA 0.895 5.016 4.120 0.001 0.000 0.308 339 V C 0.152 176.297 176.094 0.086 0.000 1.048 339 V CA -0.265 62.085 62.300 0.083 0.000 0.928 339 V CB 1.026 32.903 31.823 0.091 0.000 1.004 339 V HN 0.961 nan 8.190 nan 0.000 0.444 340 T N -0.265 114.356 114.554 0.111 0.000 2.940 340 T HA 0.502 4.853 4.350 0.001 0.000 0.288 340 T C 0.680 175.492 174.700 0.187 0.000 1.045 340 T CA -0.139 62.033 62.100 0.121 0.000 1.018 340 T CB 1.909 70.837 68.868 0.100 0.000 1.151 340 T HN 0.751 nan 8.240 nan 0.000 0.529 341 E N 0.292 120.610 120.200 0.196 0.000 2.118 341 E HA -0.209 4.142 4.350 0.001 0.000 0.195 341 E C 1.966 178.777 176.600 0.350 0.000 0.992 341 E CA 1.836 58.423 56.400 0.313 0.000 0.804 341 E CB -0.007 29.850 29.700 0.261 0.000 0.741 341 E HN 0.905 nan 8.360 nan 0.000 0.458 342 E N 1.037 121.363 120.200 0.210 0.000 2.072 342 E HA -0.203 4.148 4.350 0.001 0.000 0.191 342 E C 1.423 178.178 176.600 0.258 0.000 0.985 342 E CA 1.348 57.863 56.400 0.192 0.000 0.801 342 E CB -0.131 29.628 29.700 0.100 0.000 0.750 342 E HN 0.063 nan 8.360 nan 0.000 0.452 343 D N 0.522 121.055 120.400 0.222 0.000 2.106 343 D HA -0.193 4.447 4.640 0.001 0.000 0.191 343 D C 1.611 178.071 176.300 0.266 0.000 0.997 343 D CA 1.154 55.276 54.000 0.204 0.000 0.834 343 D CB -0.515 40.389 40.800 0.174 0.000 0.956 343 D HN 0.219 nan 8.370 nan 0.000 0.448 344 F N 0.174 120.237 119.950 0.188 0.000 2.134 344 F HA -0.202 4.326 4.527 0.001 0.000 0.299 344 F C 2.271 178.242 175.800 0.286 0.000 1.097 344 F CA 0.928 59.041 58.000 0.188 0.000 1.264 344 F CB -0.652 38.436 39.000 0.148 0.000 1.001 344 F HN -0.044 nan 8.300 nan 0.000 0.479 345 Y N 1.426 121.901 120.300 0.292 0.000 2.165 345 Y HA -0.271 4.280 4.550 0.001 0.000 0.286 345 Y C 2.341 178.248 175.900 0.012 0.000 1.155 345 Y CA 2.299 60.508 58.100 0.182 0.000 1.164 345 Y CB -0.509 38.008 38.460 0.096 0.000 0.978 345 Y HN 0.031 nan 8.280 nan 0.000 0.513 346 K N -0.386 120.073 120.400 0.099 0.000 2.020 346 K HA -0.245 4.075 4.320 0.001 0.000 0.212 346 K C 1.968 178.501 176.600 -0.111 0.000 1.050 346 K CA 1.808 58.085 56.287 -0.015 0.000 0.929 346 K CB -0.761 31.766 32.500 0.046 0.000 0.714 346 K HN 0.293 nan 8.250 nan 0.000 0.443 347 L N 1.393 122.555 121.223 -0.102 0.000 2.013 347 L HA -0.219 4.121 4.340 0.001 0.000 0.212 347 L C 2.127 178.863 176.870 -0.224 0.000 1.073 347 L CA 1.597 56.355 54.840 -0.136 0.000 0.753 347 L CB -0.391 41.592 42.059 -0.126 0.000 0.890 347 L HN -0.033 nan 8.230 nan 0.000 0.432 348 V N -1.065 118.608 119.914 -0.401 0.000 2.295 348 V HA -0.284 3.836 4.120 0.001 0.000 0.246 348 V C 2.540 178.512 176.094 -0.204 0.000 1.049 348 V CA 1.896 63.989 62.300 -0.344 0.000 1.024 348 V CB -0.995 30.594 31.823 -0.390 0.000 0.648 348 V HN 0.515 nan 8.190 nan 0.000 0.447 349 S N 0.930 116.445 115.700 -0.309 0.000 2.359 349 S HA -0.150 4.321 4.470 0.001 0.000 0.224 349 S C 2.056 176.621 174.600 -0.058 0.000 1.035 349 S CA 1.468 59.530 58.200 -0.229 0.000 1.018 349 S CB -0.812 62.190 63.200 -0.330 0.000 0.876 349 S HN 0.703 nan 8.310 nan 0.000 0.448 350 G N 0.704 109.484 108.800 -0.033 0.000 2.535 350 G HA2 -0.031 3.930 3.960 0.001 0.000 0.218 350 G HA3 -0.031 3.930 3.960 0.001 0.000 0.218 350 G C 0.994 176.029 174.900 0.225 0.000 1.122 350 G CA 0.401 45.562 45.100 0.101 0.000 0.769 350 G HN 0.483 nan 8.290 nan 0.000 0.549 351 L N 0.663 121.950 121.223 0.107 0.000 2.693 351 L HA 0.204 4.545 4.340 0.001 0.000 0.235 351 L C 1.609 178.560 176.870 0.135 0.000 1.127 351 L CA 0.690 55.587 54.840 0.095 0.000 0.914 351 L CB 0.542 42.598 42.059 -0.005 0.000 1.193 351 L HN 0.226 nan 8.230 nan 0.000 0.502 352 T N -5.794 108.862 114.554 0.170 0.000 3.231 352 T HA 0.136 4.487 4.350 0.001 0.000 0.292 352 T C 1.460 176.277 174.700 0.195 0.000 1.001 352 T CA -0.112 62.153 62.100 0.275 0.000 0.920 352 T CB 0.230 69.296 68.868 0.331 0.000 1.140 352 T HN -0.125 nan 8.240 nan 0.000 0.525 353 V N 2.619 122.624 119.914 0.152 0.000 2.277 353 V HA -0.294 3.826 4.120 0.001 0.000 0.255 353 V C 2.894 179.037 176.094 0.082 0.000 1.074 353 V CA 2.771 65.126 62.300 0.092 0.000 1.058 353 V CB -1.388 30.470 31.823 0.058 0.000 0.656 353 V HN 0.612 nan 8.190 nan 0.000 0.449 354 T N -1.185 113.438 114.554 0.115 0.000 2.778 354 T HA -0.226 4.124 4.350 0.001 0.000 0.269 354 T C 1.658 176.380 174.700 0.037 0.000 1.050 354 T CA 1.730 63.881 62.100 0.084 0.000 1.137 354 T CB -0.188 68.750 68.868 0.116 0.000 0.860 354 T HN 0.335 nan 8.240 nan 0.000 0.468 355 K N -0.339 120.072 120.400 0.019 0.000 2.438 355 K HA 0.441 4.762 4.320 0.001 0.000 0.206 355 K C 0.945 177.513 176.600 -0.054 0.000 1.081 355 K CA 0.287 56.518 56.287 -0.092 0.000 1.053 355 K CB 0.686 32.977 32.500 -0.349 0.000 0.908 355 K HN 0.346 nan 8.250 nan 0.000 0.556 356 G N 0.987 109.789 108.800 0.003 0.000 2.641 356 G HA2 -0.333 3.628 3.960 0.001 0.000 0.254 356 G HA3 -0.333 3.628 3.960 0.001 0.000 0.254 356 G C 0.713 175.620 174.900 0.012 0.000 1.315 356 G CA 0.021 45.127 45.100 0.010 0.000 0.907 356 G HN 0.154 nan 8.290 nan 0.000 0.572 357 L N 0.074 121.309 121.223 0.020 0.000 2.265 357 L HA -0.025 4.316 4.340 0.001 0.000 0.215 357 L C 3.109 180.009 176.870 0.051 0.000 1.117 357 L CA 1.581 56.447 54.840 0.042 0.000 0.782 357 L CB -0.451 41.656 42.059 0.080 0.000 0.914 357 L HN 0.645 nan 8.230 nan 0.000 0.441 358 R N 0.477 120.989 120.500 0.020 0.000 2.081 358 R HA -0.134 4.206 4.340 0.001 0.000 0.235 358 R C 2.211 178.515 176.300 0.007 0.000 1.131 358 R CA 1.559 57.665 56.100 0.011 0.000 0.960 358 R CB -0.282 30.008 30.300 -0.017 0.000 0.856 358 R HN 0.395 nan 8.270 nan 0.000 0.436 359 G N -0.221 108.553 108.800 -0.045 0.000 2.395 359 G HA2 -0.160 3.801 3.960 0.001 0.000 0.214 359 G HA3 -0.160 3.801 3.960 0.001 0.000 0.214 359 G C 1.507 176.508 174.900 0.168 0.000 1.177 359 G CA 0.602 45.655 45.100 -0.079 0.000 0.794 359 G HN 0.441 nan 8.290 nan 0.000 0.532 360 A N 1.937 124.837 122.820 0.133 0.000 1.869 360 A HA -0.230 4.091 4.320 0.001 0.000 0.218 360 A C 2.226 179.905 177.584 0.158 0.000 1.203 360 A CA 2.402 54.502 52.037 0.105 0.000 0.638 360 A CB -0.793 18.173 19.000 -0.058 0.000 0.831 360 A HN 0.391 nan 8.150 nan 0.000 0.450 361 N N 0.315 119.128 118.700 0.189 0.000 2.223 361 N HA -0.003 4.738 4.740 0.001 0.000 0.185 361 N C 1.678 177.336 175.510 0.246 0.000 1.016 361 N CA 1.535 54.746 53.050 0.269 0.000 0.863 361 N CB -0.519 38.090 38.487 0.203 0.000 0.983 361 N HN 0.521 nan 8.380 nan 0.000 0.429 362 A N -0.096 122.842 122.820 0.198 0.000 1.969 362 A HA -0.085 4.236 4.320 0.001 0.000 0.218 362 A C 2.268 179.930 177.584 0.129 0.000 1.169 362 A CA 1.678 53.818 52.037 0.172 0.000 0.635 362 A CB -0.919 18.201 19.000 0.200 0.000 0.810 362 A HN 0.259 nan 8.150 nan 0.000 0.445 363 T N -1.816 112.895 114.554 0.261 0.000 2.770 363 T HA -0.114 4.237 4.350 0.001 0.000 0.263 363 T C 1.763 176.539 174.700 0.127 0.000 1.039 363 T CA 1.485 63.682 62.100 0.162 0.000 1.142 363 T CB -0.420 68.599 68.868 0.252 0.000 0.868 363 T HN 0.544 nan 8.240 nan 0.000 0.435 364 Y N 2.186 122.556 120.300 0.117 0.000 2.151 364 Y HA -0.235 4.315 4.550 0.001 0.000 0.284 364 Y C 2.252 178.273 175.900 0.201 0.000 1.166 364 Y CA 1.690 59.926 58.100 0.226 0.000 1.163 364 Y CB -0.255 38.373 38.460 0.279 0.000 0.974 364 Y HN 0.345 nan 8.280 nan 0.000 0.511 365 E N -0.831 119.553 120.200 0.306 0.000 2.023 365 E HA -0.244 4.107 4.350 0.001 0.000 0.196 365 E C 2.254 178.839 176.600 -0.025 0.000 1.003 365 E CA 2.002 58.491 56.400 0.149 0.000 0.809 365 E CB -0.489 29.257 29.700 0.077 0.000 0.755 365 E HN 0.324 nan 8.360 nan 0.000 0.449 366 V N 0.485 120.283 119.914 -0.195 0.000 2.287 366 V HA -0.265 3.855 4.120 0.001 0.000 0.248 366 V C 1.999 178.004 176.094 -0.148 0.000 1.053 366 V CA 1.833 63.931 62.300 -0.336 0.000 1.027 366 V CB -0.609 30.729 31.823 -0.808 0.000 0.646 366 V HN 0.281 nan 8.190 nan 0.000 0.447 367 Y N 0.665 120.934 120.300 -0.052 0.000 2.497 367 Y HA -0.086 4.465 4.550 0.001 0.000 0.292 367 Y C 2.043 177.891 175.900 -0.086 0.000 1.137 367 Y CA 1.337 59.496 58.100 0.098 0.000 1.285 367 Y CB -0.469 38.163 38.460 0.287 0.000 0.991 367 Y HN 0.258 nan 8.280 nan 0.000 0.556 368 T N -1.038 113.487 114.554 -0.048 0.000 3.275 368 T HA 0.074 4.425 4.350 0.001 0.000 0.265 368 T C 1.267 175.916 174.700 -0.085 0.000 0.978 368 T CA -0.153 61.847 62.100 -0.166 0.000 0.923 368 T CB 0.193 68.862 68.868 -0.332 0.000 1.126 368 T HN 0.345 nan 8.240 nan 0.000 0.538 369 E N 1.776 121.911 120.200 -0.108 0.000 2.072 369 E HA -0.000 4.351 4.350 0.001 0.000 0.190 369 E C -1.117 175.403 176.600 -0.133 0.000 0.982 369 E CA 0.391 56.734 56.400 -0.095 0.000 0.803 369 E CB -0.188 29.427 29.700 -0.142 0.000 0.755 369 E HN 0.427 nan 8.360 nan 0.000 0.453 370 P HA 0.041 nan 4.420 nan 0.000 0.276 370 P C -0.753 176.246 177.300 -0.503 0.000 1.261 370 P CA -0.300 62.453 63.100 -0.579 0.000 0.800 370 P CB 0.385 31.750 31.700 -0.559 0.000 1.066 371 W N -1.728 119.533 121.300 -0.065 0.000 2.902 371 W HA 0.761 5.422 4.660 0.001 0.000 0.346 371 W C -1.565 174.916 176.519 -0.062 0.000 1.139 371 W CA -1.506 55.804 57.345 -0.058 0.000 1.139 371 W CB 1.551 30.989 29.460 -0.036 0.000 1.439 371 W HN 0.627 nan 8.180 nan 0.000 0.558 372 A N 1.541 124.528 122.820 0.279 0.000 2.540 372 A HA 0.202 4.523 4.320 0.001 0.000 0.315 372 A C -0.639 177.007 177.584 0.104 0.000 1.037 372 A CA -0.687 51.459 52.037 0.180 0.000 0.940 372 A CB 1.283 20.304 19.000 0.036 0.000 1.262 372 A HN 0.575 nan 8.150 nan 0.000 0.377 373 Q N 0.455 120.313 119.800 0.097 0.000 2.697 373 Q HA 0.061 4.402 4.340 0.001 0.000 0.196 373 Q C 0.383 176.410 176.000 0.043 0.000 1.121 373 Q CA 0.105 55.945 55.803 0.061 0.000 1.151 373 Q CB 0.445 29.211 28.738 0.047 0.000 1.250 373 Q HN 0.822 nan 8.270 nan 0.000 0.658 374 D N -0.103 120.321 120.400 0.039 0.000 2.144 374 D HA -0.115 4.526 4.640 0.001 0.000 0.199 374 D C 1.618 177.939 176.300 0.034 0.000 0.984 374 D CA 1.579 55.601 54.000 0.036 0.000 0.834 374 D CB 0.248 41.070 40.800 0.037 0.000 0.955 374 D HN 0.499 nan 8.370 nan 0.000 0.465 375 S N -0.418 115.302 115.700 0.034 0.000 2.507 375 S HA -0.019 4.452 4.470 0.001 0.000 0.235 375 S C 1.232 175.853 174.600 0.035 0.000 0.988 375 S CA 0.246 58.466 58.200 0.034 0.000 0.944 375 S CB 0.262 63.480 63.200 0.030 0.000 0.762 375 S HN -0.062 nan 8.310 nan 0.000 0.526 376 S N 1.419 117.139 115.700 0.033 0.000 2.794 376 S HA 0.155 4.626 4.470 0.001 0.000 0.244 376 S C 0.789 175.387 174.600 -0.004 0.000 1.045 376 S CA -0.699 57.515 58.200 0.023 0.000 1.114 376 S CB 0.399 63.623 63.200 0.039 0.000 1.085 376 S HN 0.705 nan 8.310 nan 0.000 0.488 377 Q N 0.934 120.733 119.800 -0.001 0.000 2.515 377 Q HA 0.036 4.377 4.340 0.001 0.000 0.214 377 Q C 1.370 177.323 176.000 -0.078 0.000 0.971 377 Q CA 0.592 56.378 55.803 -0.028 0.000 0.952 377 Q CB -0.278 28.462 28.738 0.003 0.000 0.999 377 Q HN 0.685 nan 8.270 nan 0.000 0.524 378 E N 1.668 121.812 120.200 -0.093 0.000 2.118 378 E HA -0.186 4.164 4.350 0.001 0.000 0.195 378 E C 1.081 177.462 176.600 -0.364 0.000 0.992 378 E CA 1.870 58.137 56.400 -0.222 0.000 0.804 378 E CB 0.056 29.638 29.700 -0.197 0.000 0.741 378 E HN 0.485 nan 8.360 nan 0.000 0.458 379 T N 0.509 114.908 114.554 -0.259 0.000 2.788 379 T HA -0.127 4.224 4.350 0.001 0.000 0.268 379 T C 1.833 176.352 174.700 -0.302 0.000 1.044 379 T CA 1.293 63.223 62.100 -0.284 0.000 1.139 379 T CB -0.197 68.534 68.868 -0.228 0.000 0.867 379 T HN 0.208 nan 8.240 nan 0.000 0.454 380 R N 1.125 121.474 120.500 -0.251 0.000 2.057 380 R HA 0.065 4.406 4.340 0.001 0.000 0.229 380 R C 2.616 178.775 176.300 -0.235 0.000 1.136 380 R CA 1.044 56.977 56.100 -0.277 0.000 0.952 380 R CB -0.185 30.003 30.300 -0.187 0.000 0.848 380 R HN 0.346 nan 8.270 nan 0.000 0.430 381 K N 0.828 121.123 120.400 -0.174 0.000 2.160 381 K HA -0.169 4.151 4.320 0.001 0.000 0.206 381 K C 1.953 178.419 176.600 -0.224 0.000 1.047 381 K CA 1.369 57.596 56.287 -0.101 0.000 0.930 381 K CB -0.001 32.513 32.500 0.024 0.000 0.720 381 K HN 0.151 nan 8.250 nan 0.000 0.450 382 K N -0.105 120.020 120.400 -0.459 0.000 2.186 382 K HA -0.044 4.276 4.320 0.001 0.000 0.202 382 K C 2.160 178.635 176.600 -0.208 0.000 1.052 382 K CA 1.483 57.486 56.287 -0.473 0.000 0.965 382 K CB 0.093 32.226 32.500 -0.612 0.000 0.746 382 K HN 0.263 nan 8.250 nan 0.000 0.457 383 T N 0.105 114.528 114.554 -0.219 0.000 2.867 383 T HA -0.087 4.264 4.350 0.001 0.000 0.268 383 T C 1.959 176.707 174.700 0.080 0.000 1.057 383 T CA 0.925 62.941 62.100 -0.140 0.000 1.136 383 T CB -0.166 68.491 68.868 -0.351 0.000 0.874 383 T HN 0.069 nan 8.240 nan 0.000 0.466 384 M N 1.040 120.700 119.600 0.100 0.000 2.099 384 M HA 0.001 4.482 4.480 0.001 0.000 0.262 384 M C 2.405 178.823 176.300 0.196 0.000 1.067 384 M CA 1.162 56.649 55.300 0.311 0.000 1.124 384 M CB -0.718 32.034 32.600 0.254 0.000 1.353 384 M HN 0.093 nan 8.290 nan 0.000 0.410 385 V N 0.557 120.545 119.914 0.124 0.000 3.078 385 V HA -0.213 3.907 4.120 0.001 0.000 0.265 385 V C 1.675 177.857 176.094 0.147 0.000 1.122 385 V CA 1.755 64.137 62.300 0.137 0.000 1.141 385 V CB -0.746 31.186 31.823 0.182 0.000 0.735 385 V HN 0.428 nan 8.190 nan 0.000 0.498 386 D N -0.842 119.636 120.400 0.130 0.000 2.324 386 D HA -0.032 4.609 4.640 0.001 0.000 0.212 386 D C 1.800 178.231 176.300 0.218 0.000 0.984 386 D CA 0.318 54.390 54.000 0.121 0.000 0.885 386 D CB 0.219 41.038 40.800 0.031 0.000 0.996 386 D HN 0.269 nan 8.370 nan 0.000 0.505 387 L N 1.138 122.529 121.223 0.281 0.000 1.961 387 L HA -0.086 4.254 4.340 0.001 0.000 0.210 387 L C 2.031 178.962 176.870 0.101 0.000 1.072 387 L CA 1.813 56.785 54.840 0.219 0.000 0.749 387 L CB -0.734 41.419 42.059 0.156 0.000 0.889 387 L HN -0.062 nan 8.230 nan 0.000 0.432 388 E N -0.571 119.687 120.200 0.098 0.000 2.048 388 E HA -0.267 4.084 4.350 0.001 0.000 0.202 388 E C 2.026 178.693 176.600 0.112 0.000 1.021 388 E CA 2.196 58.636 56.400 0.068 0.000 0.825 388 E CB -1.005 28.780 29.700 0.141 0.000 0.756 388 E HN 0.552 nan 8.360 nan 0.000 0.454 389 T N 2.056 116.744 114.554 0.224 0.000 2.714 389 T HA -0.202 4.149 4.350 0.001 0.000 0.268 389 T C 1.490 176.312 174.700 0.203 0.000 1.036 389 T CA 1.789 64.075 62.100 0.310 0.000 1.148 389 T CB -0.284 68.724 68.868 0.233 0.000 0.856 389 T HN 0.199 nan 8.240 nan 0.000 0.462 390 D N 0.739 121.199 120.400 0.100 0.000 2.091 390 D HA -0.032 4.608 4.640 0.001 0.000 0.199 390 D C 2.288 178.448 176.300 -0.234 0.000 0.980 390 D CA 1.446 55.452 54.000 0.011 0.000 0.831 390 D CB -0.078 40.831 40.800 0.182 0.000 0.987 390 D HN 0.512 nan 8.370 nan 0.000 0.460 391 I N -1.191 119.155 120.570 -0.373 0.000 2.277 391 I HA -0.131 4.040 4.170 0.001 0.000 0.243 391 I C 2.394 178.281 176.117 -0.383 0.000 1.094 391 I CA 0.839 61.790 61.300 -0.581 0.000 1.393 391 I CB -0.557 37.062 38.000 -0.635 0.000 1.078 391 I HN -0.107 nan 8.210 nan 0.000 0.417 392 L N -0.367 120.663 121.223 -0.322 0.000 2.056 392 L HA -0.051 4.290 4.340 0.001 0.000 0.207 392 L C 2.103 178.643 176.870 -0.550 0.000 1.078 392 L CA 1.577 56.130 54.840 -0.479 0.000 0.749 392 L CB -0.390 41.198 42.059 -0.785 0.000 0.901 392 L HN 0.264 nan 8.230 nan 0.000 0.433 393 F N -2.732 117.280 119.950 0.102 0.000 2.463 393 F HA 0.088 4.615 4.527 0.001 0.000 0.271 393 F C 1.769 177.591 175.800 0.037 0.000 0.888 393 F CA -0.323 57.758 58.000 0.136 0.000 1.149 393 F CB -0.714 38.395 39.000 0.182 0.000 1.071 393 F HN -0.262 nan 8.300 nan 0.000 0.802 394 L N 1.036 122.381 121.223 0.205 0.000 1.944 394 L HA -0.192 4.149 4.340 0.001 0.000 0.218 394 L C 2.134 179.014 176.870 0.016 0.000 1.075 394 L CA 2.006 56.898 54.840 0.085 0.000 0.767 394 L CB -0.992 41.109 42.059 0.070 0.000 0.890 394 L HN 0.092 nan 8.230 nan 0.000 0.434 395 I N -0.417 120.127 120.570 -0.043 0.000 2.179 395 I HA -0.185 3.985 4.170 0.001 0.000 0.242 395 I C -0.487 175.578 176.117 -0.087 0.000 1.088 395 I CA 1.681 62.940 61.300 -0.069 0.000 1.357 395 I CB -1.847 36.057 38.000 -0.160 0.000 1.051 395 I HN 0.231 nan 8.210 nan 0.000 0.409 396 P HA -0.161 nan 4.420 nan 0.000 0.214 396 P C 1.750 179.015 177.300 -0.059 0.000 1.163 396 P CA 1.964 64.991 63.100 -0.121 0.000 0.889 396 P CB -0.225 31.382 31.700 -0.155 0.000 0.790 397 T N -0.264 114.285 114.554 -0.007 0.000 2.746 397 T HA -0.133 4.217 4.350 0.001 0.000 0.267 397 T C 1.681 176.354 174.700 -0.046 0.000 1.039 397 T CA 1.158 63.261 62.100 0.004 0.000 1.142 397 T CB -0.482 68.401 68.868 0.025 0.000 0.866 397 T HN 0.127 nan 8.240 nan 0.000 0.444 398 K N 1.050 121.424 120.400 -0.044 0.000 1.991 398 K HA -0.008 4.313 4.320 0.001 0.000 0.212 398 K C 2.274 178.835 176.600 -0.063 0.000 1.049 398 K CA 1.249 57.509 56.287 -0.044 0.000 0.932 398 K CB -0.732 31.772 32.500 0.006 0.000 0.717 398 K HN 0.388 nan 8.250 nan 0.000 0.441 399 I N 1.150 121.681 120.570 -0.064 0.000 2.264 399 I HA -0.281 3.890 4.170 0.001 0.000 0.248 399 I C 2.535 178.541 176.117 -0.185 0.000 1.111 399 I CA 1.103 62.342 61.300 -0.102 0.000 1.382 399 I CB -0.432 37.505 38.000 -0.104 0.000 1.060 399 I HN 0.102 nan 8.210 nan 0.000 0.418 400 A N 0.747 123.482 122.820 -0.142 0.000 1.858 400 A HA -0.151 4.170 4.320 0.001 0.000 0.216 400 A C 2.422 179.968 177.584 -0.064 0.000 1.190 400 A CA 2.005 53.972 52.037 -0.118 0.000 0.617 400 A CB -1.029 18.026 19.000 0.092 0.000 0.827 400 A HN 0.226 nan 8.150 nan 0.000 0.443 401 V N -0.013 119.851 119.914 -0.083 0.000 2.343 401 V HA -0.241 3.880 4.120 0.001 0.000 0.247 401 V C 2.996 178.935 176.094 -0.258 0.000 1.051 401 V CA 1.993 64.178 62.300 -0.191 0.000 1.036 401 V CB -1.485 30.070 31.823 -0.447 0.000 0.654 401 V HN 0.610 nan 8.190 nan 0.000 0.451 402 A N -1.025 121.657 122.820 -0.231 0.000 1.898 402 A HA -0.209 4.111 4.320 0.001 0.000 0.216 402 A C 2.254 179.794 177.584 -0.073 0.000 1.181 402 A CA 1.487 53.489 52.037 -0.059 0.000 0.620 402 A CB -0.448 18.581 19.000 0.048 0.000 0.819 402 A HN 0.507 nan 8.150 nan 0.000 0.442 403 Q N -0.917 118.740 119.800 -0.238 0.000 2.050 403 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 403 Q C 2.045 177.829 176.000 -0.360 0.000 0.980 403 Q CA 1.698 57.219 55.803 -0.469 0.000 0.840 403 Q CB -0.531 27.640 28.738 -0.945 0.000 0.898 403 Q HN 0.908 nan 8.270 nan 0.000 0.424 404 H N 0.530 119.470 119.070 -0.217 0.000 2.456 404 H HA -0.108 4.449 4.556 0.001 0.000 0.296 404 H C 1.950 177.328 175.328 0.082 0.000 1.079 404 H CA 1.586 57.678 56.048 0.073 0.000 1.322 404 H CB 0.510 30.425 29.762 0.254 0.000 1.388 404 H HN -0.024 nan 8.280 nan 0.000 0.538 405 K N 0.953 121.409 120.400 0.093 0.000 2.007 405 K HA -0.094 4.226 4.320 0.001 0.000 0.206 405 K C 2.561 179.210 176.600 0.082 0.000 1.047 405 K CA 1.830 58.187 56.287 0.117 0.000 0.937 405 K CB -0.430 32.211 32.500 0.236 0.000 0.718 405 K HN 0.291 nan 8.250 nan 0.000 0.438 406 S N -0.149 115.611 115.700 0.099 0.000 2.370 406 S HA -0.196 4.274 4.470 0.001 0.000 0.226 406 S C 1.896 176.622 174.600 0.211 0.000 1.033 406 S CA 1.467 59.761 58.200 0.156 0.000 1.011 406 S CB -0.892 62.428 63.200 0.201 0.000 0.852 406 S HN 0.513 nan 8.310 nan 0.000 0.457 407 H N 1.662 120.709 119.070 -0.039 0.000 2.544 407 H HA 0.441 4.998 4.556 0.001 0.000 0.269 407 H C 1.132 176.398 175.328 -0.104 0.000 0.970 407 H CA -0.108 55.912 56.048 -0.047 0.000 1.219 407 H CB -0.101 29.661 29.762 -0.001 0.000 1.421 407 H HN 0.512 nan 8.280 nan 0.000 0.555 408 A N 2.236 125.019 122.820 -0.061 0.000 2.563 408 A HA -0.088 4.233 4.320 0.001 0.000 0.256 408 A C 1.543 179.098 177.584 -0.048 0.000 1.056 408 A CA 0.355 52.300 52.037 -0.154 0.000 0.775 408 A CB 0.091 18.994 19.000 -0.162 0.000 0.973 408 A HN 0.469 nan 8.150 nan 0.000 0.516 409 K N 1.786 122.163 120.400 -0.038 0.000 1.974 409 K HA 0.022 4.342 4.320 0.001 0.000 0.211 409 K C 0.093 176.693 176.600 0.001 0.000 1.039 409 K CA 1.577 57.856 56.287 -0.013 0.000 0.947 409 K CB 0.105 32.600 32.500 -0.009 0.000 0.735 409 K HN 0.567 nan 8.250 nan 0.000 0.441 410 S N -0.150 115.556 115.700 0.011 0.000 2.486 410 S HA 0.494 4.965 4.470 0.001 0.000 0.144 410 S C -1.588 173.041 174.600 0.048 0.000 1.542 410 S CA -0.622 57.594 58.200 0.026 0.000 1.262 410 S CB 1.592 64.805 63.200 0.022 0.000 1.462 410 S HN 0.473 nan 8.310 nan 0.000 0.381 411 A N 1.945 124.805 122.820 0.067 0.000 2.427 411 A HA 0.743 5.064 4.320 0.001 0.000 0.298 411 A C -0.673 177.013 177.584 0.170 0.000 1.036 411 A CA -0.878 51.240 52.037 0.135 0.000 0.701 411 A CB 0.827 19.938 19.000 0.185 0.000 1.250 411 A HN 0.396 nan 8.150 nan 0.000 0.412 412 N N 0.854 119.671 118.700 0.195 0.000 2.453 412 N HA 0.486 5.227 4.740 0.001 0.000 0.253 412 N C -0.260 175.341 175.510 0.153 0.000 1.252 412 N CA 0.638 53.756 53.050 0.113 0.000 0.917 412 N CB 0.675 39.285 38.487 0.205 0.000 1.117 412 N HN 0.563 nan 8.380 nan 0.000 0.442 413 T N 1.185 115.677 114.554 -0.104 0.000 2.861 413 T HA 0.555 4.905 4.350 0.001 0.000 0.287 413 T C -1.148 173.363 174.700 -0.315 0.000 1.003 413 T CA -0.408 61.693 62.100 0.000 0.000 0.977 413 T CB 0.480 69.445 68.868 0.161 0.000 0.996 413 T HN 0.263 nan 8.240 nan 0.000 0.448 414 Y N 0.246 120.477 120.300 -0.114 0.000 2.470 414 Y HA 0.630 5.180 4.550 0.001 0.000 0.341 414 Y C 0.305 176.216 175.900 0.018 0.000 1.021 414 Y CA -0.902 57.158 58.100 -0.067 0.000 1.025 414 Y CB 2.567 40.655 38.460 -0.620 0.000 1.266 414 Y HN 0.646 nan 8.280 nan 0.000 0.448 415 T N 2.253 117.078 114.554 0.452 0.000 2.916 415 T HA 0.737 5.088 4.350 0.001 0.000 0.292 415 T C -1.612 173.410 174.700 0.537 0.000 1.055 415 T CA -0.428 61.846 62.100 0.291 0.000 1.009 415 T CB 0.991 69.908 68.868 0.081 0.000 1.118 415 T HN 0.585 nan 8.240 nan 0.000 0.497 416 Y N 1.840 122.303 120.300 0.272 0.000 2.677 416 Y HA 0.868 5.419 4.550 0.001 0.000 0.334 416 Y C -2.210 173.795 175.900 0.175 0.000 1.154 416 Y CA -1.687 56.528 58.100 0.192 0.000 1.070 416 Y CB 1.190 39.742 38.460 0.154 0.000 1.294 416 Y HN 0.621 nan 8.280 nan 0.000 0.475 417 L N 2.639 124.130 121.223 0.447 0.000 2.528 417 L HA 0.468 4.809 4.340 0.001 0.000 0.267 417 L C -2.149 174.963 176.870 0.403 0.000 0.961 417 L CA -0.741 54.287 54.840 0.314 0.000 0.866 417 L CB 1.411 43.629 42.059 0.265 0.000 1.248 417 L HN 0.696 nan 8.230 nan 0.000 0.404 418 F N 3.773 123.893 119.950 0.284 0.000 2.413 418 F HA 0.397 4.924 4.527 0.001 0.000 0.359 418 F C 0.850 176.675 175.800 0.043 0.000 1.122 418 F CA 0.410 58.493 58.000 0.137 0.000 1.160 418 F CB 1.180 40.283 39.000 0.172 0.000 1.146 418 F HN 0.621 nan 8.300 nan 0.000 0.514 419 S N 2.630 118.125 115.700 -0.341 0.000 2.511 419 S HA -0.009 4.462 4.470 0.001 0.000 0.214 419 S C 0.393 174.754 174.600 -0.398 0.000 0.997 419 S CA -0.290 57.760 58.200 -0.250 0.000 0.908 419 S CB -0.193 62.920 63.200 -0.145 0.000 0.803 419 S HN 0.661 nan 8.310 nan 0.000 0.504 420 Q N 3.168 122.466 119.800 -0.837 0.000 2.339 420 Q HA 0.058 4.398 4.340 0.001 0.000 0.308 420 Q C -2.743 173.071 176.000 -0.311 0.000 1.097 420 Q CA -0.997 54.406 55.803 -0.667 0.000 1.007 420 Q CB -0.084 28.021 28.738 -1.055 0.000 1.051 420 Q HN 0.100 nan 8.270 nan 0.000 0.381 421 P HA -0.050 nan 4.420 nan 0.000 0.267 421 P C -0.956 176.337 177.300 -0.012 0.000 1.200 421 P CA -0.020 63.046 63.100 -0.057 0.000 0.772 421 P CB 0.849 32.519 31.700 -0.049 0.000 0.855 422 S N 2.491 118.194 115.700 0.005 0.000 2.562 422 S HA 0.058 4.529 4.470 0.001 0.000 0.281 422 S C 1.029 175.591 174.600 -0.065 0.000 1.333 422 S CA -0.168 58.028 58.200 -0.006 0.000 1.052 422 S CB -0.044 63.143 63.200 -0.021 0.000 0.884 422 S HN 0.229 nan 8.310 nan 0.000 0.506 423 R N 2.378 122.826 120.500 -0.085 0.000 2.359 423 R HA 0.229 4.569 4.340 0.001 0.000 0.231 423 R C 0.095 176.261 176.300 -0.223 0.000 0.913 423 R CA -0.141 55.884 56.100 -0.126 0.000 1.075 423 R CB -0.748 29.488 30.300 -0.107 0.000 1.087 423 R HN 0.716 nan 8.270 nan 0.000 0.515 424 M N 2.178 121.574 119.600 -0.340 0.000 2.219 424 M HA 0.131 4.611 4.480 0.001 0.000 0.353 424 M C -1.383 174.685 176.300 -0.387 0.000 1.304 424 M CA -1.093 53.887 55.300 -0.533 0.000 1.115 424 M CB 1.077 32.942 32.600 -1.225 0.000 1.664 424 M HN -0.185 nan 8.290 nan 0.000 0.459 425 P HA 0.001 nan 4.420 nan 0.000 0.230 425 P C 0.905 178.125 177.300 -0.133 0.000 1.168 425 P CA 1.104 64.095 63.100 -0.181 0.000 0.793 425 P CB -0.286 31.323 31.700 -0.151 0.000 0.851 426 I N -5.703 114.788 120.570 -0.133 0.000 3.578 426 I HA 0.143 4.314 4.170 0.001 0.000 0.295 426 I C 0.292 176.488 176.117 0.132 0.000 1.280 426 I CA -0.187 61.109 61.300 -0.007 0.000 1.347 426 I CB -0.682 37.332 38.000 0.023 0.000 1.051 426 I HN -0.305 nan 8.210 nan 0.000 0.460 427 Y N 2.844 123.039 120.300 -0.176 0.000 2.301 427 Y HA 0.475 5.026 4.550 0.001 0.000 0.328 427 Y C -1.992 173.695 175.900 -0.354 0.000 1.242 427 Y CA -3.636 54.310 58.100 -0.257 0.000 1.323 427 Y CB -0.440 37.801 38.460 -0.365 0.000 1.266 427 Y HN -0.099 nan 8.280 nan 0.000 0.527 428 P HA 0.011 nan 4.420 nan 0.000 0.265 428 P C 0.593 177.482 177.300 -0.685 0.000 1.187 428 P CA 0.096 62.765 63.100 -0.717 0.000 0.766 428 P CB 0.633 31.403 31.700 -1.549 0.000 0.820 429 K N 2.355 122.516 120.400 -0.399 0.000 2.442 429 K HA -0.115 4.206 4.320 0.001 0.000 0.199 429 K C 1.010 177.561 176.600 -0.082 0.000 1.044 429 K CA 1.037 57.214 56.287 -0.183 0.000 0.941 429 K CB -0.068 32.400 32.500 -0.054 0.000 0.759 429 K HN 0.681 nan 8.250 nan 0.000 0.472 430 W N -0.736 120.580 121.300 0.027 0.000 3.290 430 W HA 0.193 4.854 4.660 0.001 0.000 0.287 430 W C 0.102 176.634 176.519 0.022 0.000 1.288 430 W CA -0.909 56.448 57.345 0.019 0.000 1.725 430 W CB -0.672 28.799 29.460 0.019 0.000 1.103 430 W HN -0.072 nan 8.180 nan 0.000 0.670 431 M N 3.023 122.605 119.600 -0.030 0.000 2.245 431 M HA 0.264 4.745 4.480 0.001 0.000 0.335 431 M C 0.621 176.973 176.300 0.087 0.000 1.155 431 M CA 1.038 56.340 55.300 0.003 0.000 1.055 431 M CB 0.615 33.118 32.600 -0.161 0.000 1.670 431 M HN 0.092 nan 8.290 nan 0.000 0.447 432 G N 2.254 111.123 108.800 0.114 0.000 3.122 432 G HA2 0.751 4.711 3.960 0.001 0.000 0.180 432 G HA3 0.751 4.711 3.960 0.001 0.000 0.180 432 G C -1.373 173.568 174.900 0.069 0.000 1.279 432 G CA -0.404 44.745 45.100 0.082 0.000 0.987 432 G HN 1.010 nan 8.290 nan 0.000 0.589 433 A N 0.431 123.299 122.820 0.081 0.000 2.410 433 A HA 0.471 4.792 4.320 0.001 0.000 0.292 433 A C -0.036 177.644 177.584 0.161 0.000 1.232 433 A CA -0.079 52.053 52.037 0.157 0.000 0.893 433 A CB -0.196 18.954 19.000 0.249 0.000 1.131 433 A HN 0.461 nan 8.150 nan 0.000 0.530 434 D N 0.632 121.114 120.400 0.136 0.000 2.377 434 D HA 0.160 4.801 4.640 0.001 0.000 0.245 434 D C 0.259 176.609 176.300 0.083 0.000 1.196 434 D CA -0.024 54.041 54.000 0.109 0.000 0.962 434 D CB 0.426 41.294 40.800 0.112 0.000 1.127 434 D HN 0.671 nan 8.370 nan 0.000 0.471 435 H N 0.358 119.381 119.070 -0.079 0.000 2.929 435 H HA 0.345 4.902 4.556 0.001 0.000 0.317 435 H C 0.706 175.990 175.328 -0.072 0.000 1.031 435 H CA 1.003 56.957 56.048 -0.156 0.000 1.466 435 H CB 0.232 29.829 29.762 -0.274 0.000 1.482 435 H HN 0.454 nan 8.280 nan 0.000 0.561 436 A N 3.998 126.608 122.820 -0.350 0.000 3.384 436 A HA -0.259 4.061 4.320 0.001 0.000 0.260 436 A C 1.874 179.430 177.584 -0.047 0.000 1.168 436 A CA 1.075 53.006 52.037 -0.177 0.000 1.253 436 A CB -2.114 16.850 19.000 -0.059 0.000 1.122 436 A HN 0.769 nan 8.150 nan 0.000 0.934 437 D N 0.984 121.381 120.400 -0.004 0.000 2.265 437 D HA -0.116 4.525 4.640 0.001 0.000 0.208 437 D C 1.666 178.038 176.300 0.121 0.000 0.977 437 D CA 1.486 55.563 54.000 0.128 0.000 0.871 437 D CB -0.289 40.667 40.800 0.260 0.000 0.925 437 D HN 0.885 nan 8.370 nan 0.000 0.485 438 D N 0.278 120.520 120.400 -0.263 0.000 2.312 438 D HA -0.123 4.518 4.640 0.001 0.000 0.211 438 D C 2.244 178.503 176.300 -0.068 0.000 0.964 438 D CA 0.122 53.802 54.000 -0.534 0.000 0.877 438 D CB -0.516 39.756 40.800 -0.879 0.000 0.924 438 D HN 0.251 nan 8.370 nan 0.000 0.515 439 L N 0.934 122.192 121.223 0.058 0.000 1.944 439 L HA -0.294 4.047 4.340 0.001 0.000 0.218 439 L C 3.064 180.034 176.870 0.166 0.000 1.075 439 L CA 2.272 57.225 54.840 0.189 0.000 0.767 439 L CB -0.914 41.247 42.059 0.169 0.000 0.890 439 L HN 0.148 nan 8.230 nan 0.000 0.434 440 Q N -0.528 119.292 119.800 0.033 0.000 2.133 440 Q HA -0.290 4.050 4.340 0.001 0.000 0.208 440 Q C 2.114 178.013 176.000 -0.168 0.000 0.991 440 Q CA 2.336 58.079 55.803 -0.100 0.000 0.867 440 Q CB -0.874 27.743 28.738 -0.201 0.000 0.911 440 Q HN 0.497 nan 8.270 nan 0.000 0.417 441 Y N 1.034 121.287 120.300 -0.079 0.000 2.163 441 Y HA -0.153 4.397 4.550 0.001 0.000 0.288 441 Y C 2.595 178.393 175.900 -0.170 0.000 1.136 441 Y CA 1.263 59.286 58.100 -0.127 0.000 1.147 441 Y CB -0.276 38.161 38.460 -0.039 0.000 0.987 441 Y HN -0.048 nan 8.280 nan 0.000 0.509 442 V N -1.232 118.666 119.914 -0.027 0.000 2.358 442 V HA -0.265 3.855 4.120 0.001 0.000 0.246 442 V C 1.188 177.123 176.094 -0.265 0.000 1.047 442 V CA 1.415 63.583 62.300 -0.221 0.000 1.035 442 V CB -0.693 31.015 31.823 -0.192 0.000 0.658 442 V HN 0.236 nan 8.190 nan 0.000 0.452 443 F N 1.234 121.098 119.950 -0.142 0.000 2.740 443 F HA 0.405 4.932 4.527 0.001 0.000 0.294 443 F C 1.778 177.495 175.800 -0.139 0.000 1.225 443 F CA 0.356 58.263 58.000 -0.155 0.000 1.426 443 F CB -0.791 38.101 39.000 -0.181 0.000 1.021 443 F HN 0.251 nan 8.300 nan 0.000 0.508 444 G N 0.428 109.200 108.800 -0.046 0.000 2.309 444 G HA2 -0.400 3.561 3.960 0.001 0.000 0.286 444 G HA3 -0.400 3.561 3.960 0.001 0.000 0.286 444 G C 1.729 176.570 174.900 -0.098 0.000 1.002 444 G CA 0.608 45.713 45.100 0.009 0.000 0.786 444 G HN 0.305 nan 8.290 nan 0.000 0.511 445 K N 0.038 120.300 120.400 -0.230 0.000 2.089 445 K HA -0.160 4.161 4.320 0.001 0.000 0.210 445 K C 0.018 176.201 176.600 -0.695 0.000 1.048 445 K CA 2.051 58.115 56.287 -0.372 0.000 0.926 445 K CB -1.036 31.244 32.500 -0.366 0.000 0.714 445 K HN 0.393 nan 8.250 nan 0.000 0.448 446 P HA -0.112 nan 4.420 nan 0.000 0.219 446 P C 1.129 178.103 177.300 -0.543 0.000 1.146 446 P CA 1.134 63.513 63.100 -1.200 0.000 0.808 446 P CB -0.012 31.051 31.700 -1.061 0.000 0.779 447 F N -0.313 119.487 119.950 -0.251 0.000 2.188 447 F HA 0.132 4.659 4.527 0.001 0.000 0.289 447 F C 2.465 178.209 175.800 -0.093 0.000 1.082 447 F CA 0.912 58.836 58.000 -0.127 0.000 1.282 447 F CB -1.534 37.403 39.000 -0.105 0.000 1.060 447 F HN -0.180 nan 8.300 nan 0.000 0.493 448 A N -1.829 121.048 122.820 0.095 0.000 2.121 448 A HA -0.051 4.269 4.320 0.001 0.000 0.218 448 A C 1.362 178.965 177.584 0.032 0.000 1.154 448 A CA 1.963 54.029 52.037 0.049 0.000 0.679 448 A CB -0.692 18.322 19.000 0.024 0.000 0.795 448 A HN 0.269 nan 8.150 nan 0.000 0.458 449 T N -0.709 113.848 114.554 0.005 0.000 3.954 449 T HA 0.282 4.633 4.350 0.001 0.000 0.226 449 T C -2.021 172.759 174.700 0.133 0.000 1.049 449 T CA -0.477 61.662 62.100 0.064 0.000 1.481 449 T CB 0.596 69.515 68.868 0.085 0.000 0.853 449 T HN 0.145 nan 8.240 nan 0.000 0.632 450 P HA -0.136 nan 4.420 nan 0.000 0.216 450 P C 1.646 179.020 177.300 0.125 0.000 1.154 450 P CA 0.594 63.756 63.100 0.104 0.000 0.865 450 P CB 0.105 31.846 31.700 0.069 0.000 0.789 451 L N -0.903 120.366 121.223 0.077 0.000 2.661 451 L HA -0.082 4.258 4.340 0.001 0.000 0.236 451 L C 1.708 178.564 176.870 -0.024 0.000 1.176 451 L CA 1.965 56.820 54.840 0.026 0.000 0.836 451 L CB -1.306 40.763 42.059 0.016 0.000 0.960 451 L HN 0.123 nan 8.230 nan 0.000 0.455 452 G N -2.510 106.275 108.800 -0.025 0.000 3.863 452 G HA2 0.188 4.149 3.960 0.001 0.000 0.290 452 G HA3 0.188 4.149 3.960 0.001 0.000 0.290 452 G C -0.620 173.875 174.900 -0.675 0.000 1.018 452 G CA -0.142 44.779 45.100 -0.298 0.000 0.824 452 G HN 0.203 nan 8.290 nan 0.000 0.507 453 Y N -0.939 119.294 120.300 -0.112 0.000 2.615 453 Y HA 0.713 5.263 4.550 0.001 0.000 0.341 453 Y C 0.117 175.960 175.900 -0.095 0.000 1.089 453 Y CA -1.265 56.759 58.100 -0.126 0.000 1.049 453 Y CB 1.580 39.931 38.460 -0.182 0.000 1.296 453 Y HN -0.193 nan 8.280 nan 0.000 0.470 454 R N -0.111 120.432 120.500 0.071 0.000 2.919 454 R HA 0.690 5.030 4.340 0.001 0.000 0.260 454 R C 0.744 177.054 176.300 0.018 0.000 1.067 454 R CA 0.012 56.125 56.100 0.022 0.000 1.003 454 R CB 1.748 32.047 30.300 -0.001 0.000 1.192 454 R HN 0.911 nan 8.270 nan 0.000 0.488 455 A N 1.467 124.288 122.820 0.002 0.000 1.873 455 A HA -0.354 3.966 4.320 0.001 0.000 0.219 455 A C 1.882 179.459 177.584 -0.011 0.000 1.269 455 A CA 2.732 54.765 52.037 -0.005 0.000 0.671 455 A CB -1.024 17.976 19.000 -0.001 0.000 0.842 455 A HN 0.835 nan 8.150 nan 0.000 0.460 456 Q N -0.920 118.880 119.800 -0.001 0.000 2.156 456 Q HA -0.296 4.044 4.340 0.001 0.000 0.211 456 Q C 1.427 177.441 176.000 0.023 0.000 0.995 456 Q CA 1.807 57.609 55.803 -0.002 0.000 0.877 456 Q CB -0.823 27.911 28.738 -0.007 0.000 0.920 456 Q HN 0.657 nan 8.270 nan 0.000 0.416 457 D N 1.061 121.506 120.400 0.076 0.000 2.092 457 D HA -0.138 4.502 4.640 0.001 0.000 0.193 457 D C 1.912 178.186 176.300 -0.044 0.000 0.994 457 D CA 1.281 55.385 54.000 0.173 0.000 0.828 457 D CB -0.248 40.678 40.800 0.210 0.000 0.963 457 D HN 0.318 nan 8.370 nan 0.000 0.450 458 R N -0.039 120.335 120.500 -0.211 0.000 2.328 458 R HA -0.002 4.338 4.340 0.001 0.000 0.207 458 R C 1.878 178.046 176.300 -0.221 0.000 1.056 458 R CA 0.729 56.523 56.100 -0.511 0.000 1.016 458 R CB 0.085 30.099 30.300 -0.475 0.000 0.872 458 R HN 0.138 nan 8.270 nan 0.000 0.471 459 T N -0.403 114.108 114.554 -0.072 0.000 2.939 459 T HA -0.003 4.348 4.350 0.001 0.000 0.254 459 T C 1.881 176.581 174.700 -0.001 0.000 1.041 459 T CA 0.597 62.693 62.100 -0.007 0.000 1.142 459 T CB 0.132 68.993 68.868 -0.010 0.000 0.874 459 T HN -0.055 nan 8.240 nan 0.000 0.452 460 V N 1.530 121.439 119.914 -0.009 0.000 2.223 460 V HA -0.171 3.950 4.120 0.001 0.000 0.244 460 V C 2.732 178.845 176.094 0.031 0.000 1.045 460 V CA 2.050 64.341 62.300 -0.014 0.000 1.000 460 V CB -1.017 30.763 31.823 -0.071 0.000 0.635 460 V HN 0.489 nan 8.190 nan 0.000 0.445 461 S N -0.581 115.158 115.700 0.064 0.000 2.372 461 S HA -0.351 4.120 4.470 0.001 0.000 0.227 461 S C 2.143 176.805 174.600 0.104 0.000 1.044 461 S CA 2.506 60.723 58.200 0.028 0.000 1.050 461 S CB -0.365 62.728 63.200 -0.178 0.000 0.901 461 S HN 0.562 nan 8.310 nan 0.000 0.447 462 K N 0.398 120.910 120.400 0.186 0.000 2.032 462 K HA -0.080 4.241 4.320 0.001 0.000 0.209 462 K C 2.262 178.894 176.600 0.053 0.000 1.048 462 K CA 1.295 57.740 56.287 0.264 0.000 0.927 462 K CB -0.556 32.121 32.500 0.296 0.000 0.712 462 K HN 0.428 nan 8.250 nan 0.000 0.441 463 A N 1.063 123.891 122.820 0.013 0.000 1.851 463 A HA -0.219 4.101 4.320 0.001 0.000 0.216 463 A C 2.178 179.761 177.584 -0.001 0.000 1.195 463 A CA 2.016 54.023 52.037 -0.050 0.000 0.622 463 A CB -0.588 18.458 19.000 0.076 0.000 0.831 463 A HN 0.315 nan 8.150 nan 0.000 0.444 464 M N -0.725 118.882 119.600 0.012 0.000 2.065 464 M HA -0.143 4.338 4.480 0.001 0.000 0.259 464 M C 2.188 178.387 176.300 -0.169 0.000 1.069 464 M CA 1.777 56.968 55.300 -0.181 0.000 1.110 464 M CB -0.669 31.641 32.600 -0.484 0.000 1.328 464 M HN 0.378 nan 8.290 nan 0.000 0.405 465 I N 0.189 120.680 120.570 -0.132 0.000 2.423 465 I HA -0.280 3.891 4.170 0.001 0.000 0.254 465 I C 2.592 178.711 176.117 0.004 0.000 1.151 465 I CA 1.135 62.390 61.300 -0.075 0.000 1.421 465 I CB -0.487 37.490 38.000 -0.039 0.000 1.079 465 I HN 0.298 nan 8.210 nan 0.000 0.431 466 A N -0.162 122.647 122.820 -0.018 0.000 1.903 466 A HA -0.140 4.180 4.320 0.001 0.000 0.213 466 A C 2.054 179.659 177.584 0.034 0.000 1.185 466 A CA 0.944 52.951 52.037 -0.050 0.000 0.628 466 A CB -0.690 18.197 19.000 -0.189 0.000 0.830 466 A HN 0.287 nan 8.150 nan 0.000 0.446 467 Y N -1.307 119.116 120.300 0.206 0.000 2.114 467 Y HA -0.222 4.329 4.550 0.001 0.000 0.284 467 Y C 2.474 178.619 175.900 0.408 0.000 1.143 467 Y CA 1.008 59.318 58.100 0.350 0.000 1.135 467 Y CB -0.688 38.127 38.460 0.591 0.000 0.980 467 Y HN 0.443 nan 8.280 nan 0.000 0.499 468 W N 0.478 121.872 121.300 0.158 0.000 2.333 468 W HA -0.287 4.373 4.660 0.001 0.000 0.316 468 W C 2.610 179.134 176.519 0.007 0.000 1.215 468 W CA 1.845 59.213 57.345 0.038 0.000 1.278 468 W CB -0.689 28.732 29.460 -0.065 0.000 1.154 468 W HN 0.211 nan 8.180 nan 0.000 0.486 469 T N -1.971 112.705 114.554 0.203 0.000 2.821 469 T HA -0.173 4.178 4.350 0.001 0.000 0.267 469 T C 1.484 176.220 174.700 0.061 0.000 1.046 469 T CA 1.325 63.460 62.100 0.059 0.000 1.139 469 T CB -0.700 68.177 68.868 0.015 0.000 0.871 469 T HN -0.044 nan 8.240 nan 0.000 0.454 470 N N 0.728 119.492 118.700 0.108 0.000 2.104 470 N HA -0.033 4.708 4.740 0.001 0.000 0.190 470 N C 1.416 176.976 175.510 0.083 0.000 1.024 470 N CA 1.041 54.144 53.050 0.088 0.000 0.853 470 N CB -0.629 37.919 38.487 0.102 0.000 1.008 470 N HN 0.423 nan 8.380 nan 0.000 0.424 471 F N 1.872 121.779 119.950 -0.073 0.000 2.046 471 F HA -0.120 4.407 4.527 0.001 0.000 0.297 471 F C 2.261 177.989 175.800 -0.120 0.000 1.123 471 F CA 1.526 59.428 58.000 -0.163 0.000 1.199 471 F CB -0.944 37.887 39.000 -0.283 0.000 0.972 471 F HN 0.045 nan 8.300 nan 0.000 0.474 472 A N 0.179 122.891 122.820 -0.180 0.000 1.997 472 A HA -0.274 4.046 4.320 0.001 0.000 0.221 472 A C 2.432 179.889 177.584 -0.213 0.000 1.172 472 A CA 2.098 53.979 52.037 -0.260 0.000 0.645 472 A CB -0.896 18.014 19.000 -0.151 0.000 0.813 472 A HN 0.536 nan 8.150 nan 0.000 0.454 473 R N -1.601 118.818 120.500 -0.135 0.000 2.090 473 R HA -0.037 4.304 4.340 0.001 0.000 0.219 473 R C 1.211 177.455 176.300 -0.094 0.000 1.100 473 R CA 1.746 57.791 56.100 -0.093 0.000 0.991 473 R CB 0.101 30.377 30.300 -0.041 0.000 0.893 473 R HN 0.554 nan 8.270 nan 0.000 0.443 474 T N -3.323 111.172 114.554 -0.099 0.000 2.969 474 T HA 0.280 4.630 4.350 0.001 0.000 0.258 474 T C 0.980 175.630 174.700 -0.084 0.000 0.962 474 T CA 0.239 62.300 62.100 -0.066 0.000 0.903 474 T CB 1.477 70.341 68.868 -0.006 0.000 1.177 474 T HN 0.375 nan 8.240 nan 0.000 0.511 475 G N 1.810 110.508 108.800 -0.171 0.000 2.213 475 G HA2 -0.191 3.769 3.960 0.001 0.000 0.236 475 G HA3 -0.191 3.769 3.960 0.001 0.000 0.236 475 G C -0.281 174.751 174.900 0.221 0.000 0.991 475 G CA 0.058 45.083 45.100 -0.125 0.000 0.629 475 G HN 0.556 nan 8.290 nan 0.000 0.517 476 D N 0.856 121.328 120.400 0.121 0.000 2.392 476 D HA 0.533 5.174 4.640 0.001 0.000 0.228 476 D C -1.266 175.045 176.300 0.017 0.000 1.074 476 D CA -2.030 52.019 54.000 0.082 0.000 0.838 476 D CB 1.854 42.724 40.800 0.116 0.000 1.067 476 D HN 0.058 nan 8.370 nan 0.000 0.511 477 P HA -0.035 nan 4.420 nan 0.000 0.225 477 P C 0.583 178.024 177.300 0.234 0.000 1.148 477 P CA 0.679 63.780 63.100 0.001 0.000 0.779 477 P CB 0.368 31.881 31.700 -0.311 0.000 0.780 478 N N -1.741 117.067 118.700 0.180 0.000 2.373 478 N HA 0.038 4.779 4.740 0.001 0.000 0.181 478 N C 0.160 175.729 175.510 0.098 0.000 1.082 478 N CA 0.719 53.880 53.050 0.184 0.000 0.885 478 N CB 0.082 38.696 38.487 0.211 0.000 0.977 478 N HN 0.122 nan 8.380 nan 0.000 0.462 479 T N -0.096 114.507 114.554 0.082 0.000 2.841 479 T HA 0.704 5.055 4.350 0.001 0.000 0.283 479 T C 0.565 175.293 174.700 0.046 0.000 1.000 479 T CA -0.379 61.754 62.100 0.056 0.000 0.977 479 T CB 2.349 71.252 68.868 0.058 0.000 0.979 479 T HN 0.324 nan 8.240 nan 0.000 0.446 480 G N 1.137 109.958 108.800 0.035 0.000 2.470 480 G HA2 -0.041 3.919 3.960 0.001 0.000 0.145 480 G HA3 -0.041 3.919 3.960 0.001 0.000 0.145 480 G C 0.326 175.262 174.900 0.060 0.000 1.223 480 G CA -0.448 44.681 45.100 0.048 0.000 1.058 480 G HN 0.671 nan 8.290 nan 0.000 0.469 481 H N 0.787 119.839 119.070 -0.030 0.000 2.495 481 H HA 0.306 4.863 4.556 0.001 0.000 0.287 481 H C 0.611 175.909 175.328 -0.051 0.000 1.033 481 H CA 1.743 57.766 56.048 -0.041 0.000 1.307 481 H CB 0.190 29.925 29.762 -0.045 0.000 1.401 481 H HN 0.286 nan 8.280 nan 0.000 0.555 482 S N -0.403 115.264 115.700 -0.056 0.000 2.677 482 S HA 0.300 4.771 4.470 0.001 0.000 0.304 482 S C -0.563 173.976 174.600 -0.101 0.000 1.108 482 S CA -0.788 57.339 58.200 -0.121 0.000 0.944 482 S CB 2.211 65.364 63.200 -0.079 0.000 1.127 482 S HN 0.305 nan 8.310 nan 0.000 0.511 483 T N 0.329 114.814 114.554 -0.115 0.000 2.799 483 T HA 0.586 4.936 4.350 0.001 0.000 0.286 483 T C 0.026 174.644 174.700 -0.136 0.000 0.973 483 T CA -0.820 61.223 62.100 -0.095 0.000 1.035 483 T CB 0.670 69.490 68.868 -0.079 0.000 0.932 483 T HN 0.556 nan 8.240 nan 0.000 0.469 484 V N 1.451 121.284 119.914 -0.135 0.000 2.481 484 V HA 0.448 4.568 4.120 0.001 0.000 0.286 484 V C -1.129 174.905 176.094 -0.100 0.000 1.042 484 V CA -1.981 60.167 62.300 -0.254 0.000 0.928 484 V CB 0.855 32.505 31.823 -0.288 0.000 0.986 484 V HN 0.682 nan 8.190 nan 0.000 0.462 485 P HA 0.014 nan 4.420 nan 0.000 0.215 485 P C 0.486 177.828 177.300 0.069 0.000 1.153 485 P CA 1.745 64.846 63.100 0.003 0.000 0.853 485 P CB 0.323 32.030 31.700 0.012 0.000 0.788 486 A N -0.417 122.510 122.820 0.179 0.000 2.413 486 A HA 0.490 4.810 4.320 0.001 0.000 0.307 486 A C -0.601 177.140 177.584 0.262 0.000 1.087 486 A CA -0.600 51.542 52.037 0.174 0.000 0.750 486 A CB 0.733 19.798 19.000 0.109 0.000 1.296 486 A HN -0.016 nan 8.150 nan 0.000 0.423 487 N N 1.273 120.082 118.700 0.182 0.000 2.420 487 N HA 0.136 4.877 4.740 0.001 0.000 0.262 487 N C -0.928 174.742 175.510 0.267 0.000 1.144 487 N CA -0.030 53.157 53.050 0.228 0.000 0.952 487 N CB 0.320 38.901 38.487 0.157 0.000 1.081 487 N HN 0.584 nan 8.380 nan 0.000 0.480 488 W N 4.903 126.292 121.300 0.149 0.000 2.387 488 W HA 0.251 4.911 4.660 0.001 0.000 0.310 488 W C -0.933 175.713 176.519 0.212 0.000 1.181 488 W CA -0.712 56.691 57.345 0.097 0.000 1.333 488 W CB 0.053 29.499 29.460 -0.023 0.000 1.286 488 W HN 0.472 nan 8.180 nan 0.000 0.455 489 D N 7.856 128.603 120.400 0.578 0.000 2.277 489 D HA 0.183 4.823 4.640 0.001 0.000 0.249 489 D C -2.223 174.326 176.300 0.415 0.000 1.134 489 D CA -1.404 52.837 54.000 0.401 0.000 0.863 489 D CB 1.102 42.021 40.800 0.200 0.000 1.143 489 D HN 0.018 nan 8.370 nan 0.000 0.458 490 P HA -0.091 nan 4.420 nan 0.000 0.258 490 P C -0.282 176.998 177.300 -0.032 0.000 1.187 490 P CA 0.061 63.013 63.100 -0.246 0.000 0.767 490 P CB -0.146 31.401 31.700 -0.255 0.000 0.770 491 Y N 4.847 125.079 120.300 -0.113 0.000 2.805 491 Y HA 0.152 4.703 4.550 0.001 0.000 0.337 491 Y C 0.547 176.435 175.900 -0.019 0.000 1.252 491 Y CA 0.746 58.847 58.100 0.003 0.000 1.515 491 Y CB 0.187 38.672 38.460 0.042 0.000 1.305 491 Y HN 0.410 nan 8.280 nan 0.000 0.600 492 T N 3.563 117.780 114.554 -0.560 0.000 2.906 492 T HA 0.399 4.749 4.350 0.001 0.000 0.295 492 T C 0.599 174.904 174.700 -0.658 0.000 1.075 492 T CA -0.901 60.985 62.100 -0.358 0.000 1.005 492 T CB 1.222 69.980 68.868 -0.183 0.000 1.136 492 T HN 0.700 nan 8.240 nan 0.000 0.498 493 L N 0.290 121.390 121.223 -0.205 0.000 2.093 493 L HA -0.012 4.328 4.340 0.001 0.000 0.208 493 L C 2.603 179.431 176.870 -0.070 0.000 1.085 493 L CA 1.355 56.151 54.840 -0.073 0.000 0.755 493 L CB -0.578 41.519 42.059 0.064 0.000 0.904 493 L HN 0.718 nan 8.230 nan 0.000 0.435 494 E N 0.233 120.397 120.200 -0.060 0.000 2.006 494 E HA -0.189 4.162 4.350 0.001 0.000 0.192 494 E C 1.880 178.524 176.600 0.072 0.000 0.993 494 E CA 1.442 57.855 56.400 0.021 0.000 0.808 494 E CB -0.232 29.477 29.700 0.016 0.000 0.764 494 E HN 0.357 nan 8.360 nan 0.000 0.449 495 D N 0.406 120.752 120.400 -0.091 0.000 2.117 495 D HA -0.151 4.490 4.640 0.001 0.000 0.198 495 D C 0.334 176.272 176.300 -0.604 0.000 0.982 495 D CA 1.302 55.159 54.000 -0.239 0.000 0.828 495 D CB -0.267 40.414 40.800 -0.198 0.000 0.967 495 D HN 0.152 nan 8.370 nan 0.000 0.464 496 D N 1.428 121.525 120.400 -0.504 0.000 2.699 496 D HA -0.142 4.499 4.640 0.001 0.000 0.239 496 D C -0.997 175.217 176.300 -0.142 0.000 1.136 496 D CA 0.159 53.954 54.000 -0.341 0.000 0.668 496 D CB -1.361 39.379 40.800 -0.101 0.000 1.060 496 D HN 0.329 nan 8.370 nan 0.000 0.429 497 N N 1.124 119.718 118.700 -0.175 0.000 2.430 497 N HA 0.301 5.042 4.740 0.001 0.000 0.265 497 N C -0.160 175.511 175.510 0.269 0.000 1.100 497 N CA -0.066 52.993 53.050 0.016 0.000 0.961 497 N CB 0.411 38.869 38.487 -0.050 0.000 1.075 497 N HN 0.359 nan 8.380 nan 0.000 0.478 498 Y N -0.700 119.635 120.300 0.059 0.000 2.553 498 Y HA 0.629 5.180 4.550 0.001 0.000 0.347 498 Y C -1.149 174.719 175.900 -0.054 0.000 1.019 498 Y CA -1.876 56.279 58.100 0.092 0.000 1.032 498 Y CB 0.842 39.361 38.460 0.098 0.000 1.284 498 Y HN 0.336 nan 8.280 nan 0.000 0.466 499 L N 2.977 124.085 121.223 -0.193 0.000 2.261 499 L HA 0.405 4.745 4.340 0.001 0.000 0.289 499 L C -0.077 176.624 176.870 -0.281 0.000 1.059 499 L CA -0.083 54.451 54.840 -0.510 0.000 0.816 499 L CB 0.674 41.987 42.059 -1.243 0.000 1.191 499 L HN 0.862 nan 8.230 nan 0.000 0.431 500 E N 4.784 124.822 120.200 -0.271 0.000 2.289 500 E HA 0.327 4.678 4.350 0.001 0.000 0.278 500 E C -0.980 175.518 176.600 -0.171 0.000 1.032 500 E CA -0.287 56.051 56.400 -0.104 0.000 0.854 500 E CB 0.801 30.439 29.700 -0.104 0.000 1.046 500 E HN 0.623 nan 8.360 nan 0.000 0.409 501 I N 5.493 125.980 120.570 -0.137 0.000 2.362 501 I HA 0.321 4.491 4.170 0.001 0.000 0.289 501 I C -0.496 175.417 176.117 -0.341 0.000 0.994 501 I CA -0.528 60.645 61.300 -0.211 0.000 1.158 501 I CB 0.985 38.892 38.000 -0.154 0.000 1.315 501 I HN 0.618 nan 8.210 nan 0.000 0.451 502 N N 5.446 123.976 118.700 -0.283 0.000 3.339 502 N HA 0.083 4.824 4.740 0.001 0.000 0.275 502 N C -0.080 175.313 175.510 -0.195 0.000 1.514 502 N CA -1.013 51.846 53.050 -0.319 0.000 0.879 502 N CB 0.421 38.737 38.487 -0.286 0.000 1.557 502 N HN 0.403 nan 8.380 nan 0.000 0.524 503 K N -0.949 119.349 120.400 -0.169 0.000 2.362 503 K HA -0.158 4.162 4.320 0.001 0.000 0.202 503 K C -0.405 176.151 176.600 -0.072 0.000 1.045 503 K CA 1.328 57.554 56.287 -0.100 0.000 0.936 503 K CB -0.375 32.077 32.500 -0.081 0.000 0.747 503 K HN 0.590 nan 8.250 nan 0.000 0.467 504 Q N 1.447 121.198 119.800 -0.081 0.000 2.506 504 Q HA 0.319 4.660 4.340 0.001 0.000 0.242 504 Q C -1.080 174.884 176.000 -0.060 0.000 1.060 504 Q CA -0.348 55.419 55.803 -0.060 0.000 0.826 504 Q CB 1.353 30.056 28.738 -0.059 0.000 1.169 504 Q HN 0.112 nan 8.270 nan 0.000 0.521 505 M N 2.855 122.431 119.600 -0.039 0.000 2.205 505 M HA 0.428 4.908 4.480 0.001 0.000 0.344 505 M C -0.660 175.632 176.300 -0.013 0.000 1.085 505 M CA -0.428 54.856 55.300 -0.027 0.000 1.001 505 M CB 1.006 33.614 32.600 0.014 0.000 1.626 505 M HN 0.615 nan 8.290 nan 0.000 0.442 506 D N 0.970 121.358 120.400 -0.021 0.000 3.650 506 D HA 0.295 4.935 4.640 0.001 0.000 0.341 506 D C 0.294 176.585 176.300 -0.014 0.000 1.479 506 D CA -0.415 53.579 54.000 -0.010 0.000 0.963 506 D CB -0.226 40.564 40.800 -0.016 0.000 1.449 506 D HN 0.308 nan 8.370 nan 0.000 0.601 507 S N -0.426 115.267 115.700 -0.011 0.000 2.382 507 S HA -0.119 4.351 4.470 0.001 0.000 0.228 507 S C 1.221 175.802 174.600 -0.032 0.000 1.027 507 S CA 1.234 59.427 58.200 -0.011 0.000 0.991 507 S CB -0.698 62.499 63.200 -0.005 0.000 0.823 507 S HN 0.477 nan 8.310 nan 0.000 0.469 508 N N 1.700 120.375 118.700 -0.042 0.000 2.512 508 N HA 0.124 4.865 4.740 0.001 0.000 0.183 508 N C 1.443 176.894 175.510 -0.098 0.000 1.073 508 N CA 0.545 53.559 53.050 -0.060 0.000 0.911 508 N CB -0.585 37.873 38.487 -0.049 0.000 0.964 508 N HN 0.295 nan 8.380 nan 0.000 0.447 509 S N 0.575 116.213 115.700 -0.104 0.000 2.374 509 S HA -0.043 4.427 4.470 0.001 0.000 0.227 509 S C 0.869 175.325 174.600 -0.240 0.000 1.037 509 S CA 0.873 58.979 58.200 -0.157 0.000 1.024 509 S CB -0.117 62.999 63.200 -0.140 0.000 0.861 509 S HN 0.278 nan 8.310 nan 0.000 0.456 510 M N 2.873 122.351 119.600 -0.204 0.000 2.455 510 M HA 0.199 4.679 4.480 0.001 0.000 0.331 510 M C 0.121 176.239 176.300 -0.303 0.000 1.481 510 M CA 0.210 55.361 55.300 -0.250 0.000 1.362 510 M CB -0.265 32.263 32.600 -0.120 0.000 1.564 510 M HN 0.031 nan 8.290 nan 0.000 0.458 511 K N 3.021 123.079 120.400 -0.570 0.000 2.488 511 K HA 0.781 5.102 4.320 0.001 0.000 0.255 511 K C -0.089 176.271 176.600 -0.401 0.000 1.036 511 K CA -0.552 55.410 56.287 -0.541 0.000 0.990 511 K CB 0.908 32.957 32.500 -0.752 0.000 1.304 511 K HN 0.540 nan 8.250 nan 0.000 0.505 512 L N 0.118 121.303 121.223 -0.063 0.000 2.469 512 L HA 0.289 4.630 4.340 0.001 0.000 0.256 512 L C -0.819 176.181 176.870 0.215 0.000 1.006 512 L CA -1.004 53.842 54.840 0.010 0.000 0.832 512 L CB 1.645 43.619 42.059 -0.142 0.000 1.421 512 L HN 0.636 nan 8.230 nan 0.000 0.410 513 H N 0.982 120.200 119.070 0.248 0.000 2.542 513 H HA -0.173 4.384 4.556 0.001 0.000 0.313 513 H C -0.652 174.752 175.328 0.128 0.000 0.960 513 H CA 0.102 56.241 56.048 0.152 0.000 1.032 513 H CB -0.735 29.087 29.762 0.099 0.000 1.620 513 H HN 0.292 nan 8.280 nan 0.000 0.346 514 L N 3.878 125.146 121.223 0.074 0.000 2.283 514 L HA 0.226 4.566 4.340 0.001 0.000 0.287 514 L C 0.924 177.826 176.870 0.053 0.000 1.073 514 L CA -0.172 54.645 54.840 -0.038 0.000 0.822 514 L CB 0.552 42.343 42.059 -0.447 0.000 1.186 514 L HN 0.454 nan 8.230 nan 0.000 0.436 515 R N 1.832 122.407 120.500 0.124 0.000 3.758 515 R HA -0.224 4.117 4.340 0.001 0.000 0.299 515 R C 1.171 177.610 176.300 0.232 0.000 1.182 515 R CA 1.024 57.257 56.100 0.222 0.000 0.809 515 R CB -2.986 27.442 30.300 0.214 0.000 1.249 515 R HN 0.833 nan 8.270 nan 0.000 0.497 516 T N 1.605 116.263 114.554 0.172 0.000 2.714 516 T HA -0.245 4.106 4.350 0.001 0.000 0.268 516 T C 1.810 176.581 174.700 0.118 0.000 1.036 516 T CA 2.033 64.225 62.100 0.153 0.000 1.148 516 T CB -0.266 68.682 68.868 0.134 0.000 0.856 516 T HN 0.626 nan 8.240 nan 0.000 0.462 517 N N 0.554 119.289 118.700 0.058 0.000 2.084 517 N HA -0.163 4.578 4.740 0.001 0.000 0.190 517 N C 1.609 177.103 175.510 -0.027 0.000 1.030 517 N CA 1.734 54.751 53.050 -0.056 0.000 0.849 517 N CB -1.078 37.278 38.487 -0.219 0.000 1.012 517 N HN 0.454 nan 8.380 nan 0.000 0.423 518 Y N 0.988 121.368 120.300 0.133 0.000 2.274 518 Y HA 0.050 4.601 4.550 0.001 0.000 0.290 518 Y C 2.643 178.803 175.900 0.433 0.000 1.145 518 Y CA 0.512 58.785 58.100 0.289 0.000 1.203 518 Y CB -0.265 38.392 38.460 0.329 0.000 0.984 518 Y HN 0.068 nan 8.280 nan 0.000 0.533 519 L N 0.152 121.626 121.223 0.420 0.000 2.083 519 L HA -0.238 4.102 4.340 0.001 0.000 0.209 519 L C 1.889 178.911 176.870 0.254 0.000 1.083 519 L CA 1.840 56.868 54.840 0.313 0.000 0.752 519 L CB -0.425 41.759 42.059 0.208 0.000 0.899 519 L HN 0.339 nan 8.230 nan 0.000 0.433 520 Q N -1.149 118.771 119.800 0.200 0.000 2.172 520 Q HA -0.182 4.158 4.340 0.001 0.000 0.200 520 Q C 1.950 178.054 176.000 0.173 0.000 0.964 520 Q CA 1.139 57.030 55.803 0.147 0.000 0.855 520 Q CB -0.376 28.417 28.738 0.092 0.000 0.918 520 Q HN 0.485 nan 8.270 nan 0.000 0.444 521 F N -0.161 119.809 119.950 0.033 0.000 2.084 521 F HA -0.169 4.359 4.527 0.001 0.000 0.296 521 F C 1.615 177.445 175.800 0.050 0.000 1.111 521 F CA 1.248 59.218 58.000 -0.050 0.000 1.224 521 F CB -0.740 38.114 39.000 -0.243 0.000 0.991 521 F HN -0.004 nan 8.300 nan 0.000 0.471 522 W N 0.516 121.641 121.300 -0.291 0.000 2.402 522 W HA -0.089 4.572 4.660 0.001 0.000 0.286 522 W C 2.499 178.906 176.519 -0.188 0.000 1.221 522 W CA 1.513 58.597 57.345 -0.436 0.000 1.257 522 W CB -0.997 28.317 29.460 -0.244 0.000 1.120 522 W HN -0.077 nan 8.180 nan 0.000 0.551 523 T N -0.458 114.189 114.554 0.156 0.000 2.814 523 T HA -0.127 4.224 4.350 0.001 0.000 0.254 523 T C 1.685 176.430 174.700 0.074 0.000 1.037 523 T CA 1.191 63.352 62.100 0.103 0.000 1.143 523 T CB -0.197 68.730 68.868 0.099 0.000 0.866 523 T HN 0.135 nan 8.240 nan 0.000 0.431 524 Q N 0.054 119.897 119.800 0.072 0.000 2.084 524 Q HA 0.020 4.360 4.340 0.001 0.000 0.194 524 Q C 2.579 178.615 176.000 0.060 0.000 0.969 524 Q CA 1.095 56.936 55.803 0.063 0.000 0.829 524 Q CB -0.115 28.663 28.738 0.067 0.000 0.904 524 Q HN 0.394 nan 8.270 nan 0.000 0.464 525 T N 0.628 115.227 114.554 0.075 0.000 2.523 525 T HA -0.210 4.141 4.350 0.001 0.000 0.253 525 T C 1.544 176.273 174.700 0.048 0.000 1.139 525 T CA 1.398 63.559 62.100 0.101 0.000 1.230 525 T CB -0.932 68.106 68.868 0.283 0.000 0.871 525 T HN 0.289 nan 8.240 nan 0.000 0.396 526 Y N 1.989 122.119 120.300 -0.283 0.000 2.271 526 Y HA -0.247 4.304 4.550 0.001 0.000 0.284 526 Y C 2.575 178.416 175.900 -0.098 0.000 1.189 526 Y CA 1.413 59.348 58.100 -0.275 0.000 1.229 526 Y CB -0.353 37.713 38.460 -0.657 0.000 0.973 526 Y HN 0.142 nan 8.280 nan 0.000 0.537 527 Q N -0.454 119.424 119.800 0.130 0.000 2.172 527 Q HA -0.008 4.332 4.340 0.001 0.000 0.200 527 Q C 2.318 178.332 176.000 0.025 0.000 0.964 527 Q CA 1.298 57.161 55.803 0.100 0.000 0.855 527 Q CB -0.638 28.153 28.738 0.088 0.000 0.918 527 Q HN 0.576 nan 8.270 nan 0.000 0.444 528 A N -0.453 122.373 122.820 0.010 0.000 2.238 528 A HA 0.098 4.419 4.320 0.001 0.000 0.208 528 A C 0.523 178.090 177.584 -0.029 0.000 1.177 528 A CA -0.066 51.970 52.037 -0.002 0.000 0.804 528 A CB -0.002 19.005 19.000 0.012 0.000 0.823 528 A HN 0.160 nan 8.150 nan 0.000 0.482 529 L N 0.261 121.441 121.223 -0.073 0.000 2.395 529 L HA 0.363 4.703 4.340 0.001 0.000 0.269 529 L C -2.254 174.549 176.870 -0.111 0.000 1.133 529 L CA -1.890 52.887 54.840 -0.105 0.000 0.812 529 L CB 0.171 42.123 42.059 -0.178 0.000 1.125 529 L HN -0.057 nan 8.230 nan 0.000 0.452 530 P HA -0.045 nan 4.420 nan 0.000 0.259 530 P C -0.920 176.336 177.300 -0.073 0.000 1.163 530 P CA 0.378 63.441 63.100 -0.061 0.000 0.760 530 P CB 0.081 31.754 31.700 -0.045 0.000 0.762 531 T N 3.458 117.984 114.554 -0.047 0.000 2.737 531 T HA 0.329 4.680 4.350 0.001 0.000 0.296 531 T C 0.459 175.146 174.700 -0.022 0.000 0.922 531 T CA -0.328 61.752 62.100 -0.034 0.000 1.079 531 T CB 0.186 69.045 68.868 -0.016 0.000 0.892 531 T HN 0.008 nan 8.240 nan 0.000 0.514 532 V N 0.000 119.902 119.914 -0.019 0.000 2.409 532 V HA 0.000 4.121 4.120 0.001 0.000 0.244 532 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 532 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 532 V HN 0.000 nan 8.190 nan 0.000 0.556