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 2bp8_1_A DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQASKTGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGQSGTLMVL DATA SEQUENCE PRDGLKDPEG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIPR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.219 176.300 -0.135 0.000 2.045 2 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 2 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 3 A N 3.250 125.880 122.820 -0.317 0.000 2.015 3 A HA -0.121 3.288 4.320 -1.519 0.000 0.219 3 A C 1.518 178.929 177.584 -0.288 0.000 1.163 3 A CA 1.275 52.962 52.037 -0.583 0.000 0.646 3 A CB -0.024 18.233 19.000 -1.239 0.000 0.806 3 A HN 0.590 nan 8.150 nan 0.000 0.448 4 D N -0.038 120.261 120.400 -0.169 0.000 2.190 4 D HA -0.119 3.610 4.640 -1.519 0.000 0.200 4 D C 2.047 178.328 176.300 -0.031 0.000 0.992 4 D CA 2.041 56.002 54.000 -0.066 0.000 0.854 4 D CB -0.104 40.663 40.800 -0.054 0.000 0.936 4 D HN 0.594 nan 8.370 nan 0.000 0.462 5 K N 0.139 120.510 120.400 -0.048 0.000 2.444 5 K HA 0.164 3.572 4.320 -1.519 0.000 0.193 5 K C 1.202 177.795 176.600 -0.011 0.000 1.024 5 K CA 0.155 56.425 56.287 -0.028 0.000 1.077 5 K CB -0.475 32.008 32.500 -0.028 0.000 0.833 5 K HN 0.144 nan 8.250 nan 0.000 0.517 6 L N 1.272 122.490 121.223 -0.009 0.000 2.399 6 L HA 0.366 3.795 4.340 -1.519 0.000 0.265 6 L C -2.107 174.818 176.870 0.090 0.000 1.089 6 L CA -2.439 52.408 54.840 0.012 0.000 0.802 6 L CB 1.251 43.292 42.059 -0.029 0.000 1.180 6 L HN 0.085 nan 8.230 nan 0.000 0.454 7 P HA 0.090 nan 4.420 nan 0.000 0.271 7 P C -1.110 176.290 177.300 0.168 0.000 1.218 7 P CA 0.081 63.243 63.100 0.103 0.000 0.780 7 P CB 0.376 32.099 31.700 0.038 0.000 0.901 8 H N 0.059 119.092 119.070 -0.061 0.000 2.463 8 H HA 0.440 4.085 4.556 -1.518 0.000 0.332 8 H C -0.139 175.143 175.328 -0.077 0.000 1.127 8 H CA -0.485 55.518 56.048 -0.075 0.000 1.238 8 H CB 1.616 31.330 29.762 -0.080 0.000 1.478 8 H HN 0.304 nan 8.280 nan 0.000 0.499 9 T N 2.922 117.466 114.554 -0.017 0.000 2.893 9 T HA 0.250 3.689 4.350 -1.519 0.000 0.293 9 T C -0.419 174.194 174.700 -0.144 0.000 1.027 9 T CA -0.894 61.167 62.100 -0.065 0.000 0.988 9 T CB 1.754 70.579 68.868 -0.072 0.000 1.043 9 T HN 0.418 nan 8.240 nan 0.000 0.461 10 K N 1.896 122.213 120.400 -0.137 0.000 2.206 10 K HA 0.720 4.129 4.320 -1.519 0.000 0.264 10 K C -1.069 175.388 176.600 -0.238 0.000 0.967 10 K CA -0.716 55.453 56.287 -0.196 0.000 0.844 10 K CB 1.873 34.305 32.500 -0.114 0.000 1.099 10 K HN 0.240 nan 8.250 nan 0.000 0.441 11 V N 2.340 122.017 119.914 -0.395 0.000 2.555 11 V HA 0.251 3.460 4.120 -1.519 0.000 0.302 11 V C -0.280 175.676 176.094 -0.230 0.000 1.038 11 V CA -0.750 61.333 62.300 -0.363 0.000 0.887 11 V CB 2.094 33.544 31.823 -0.622 0.000 0.991 11 V HN 0.765 nan 8.190 nan 0.000 0.434 12 T N 6.388 120.871 114.554 -0.119 0.000 2.743 12 T HA 0.545 3.984 4.350 -1.519 0.000 0.293 12 T C -0.021 174.674 174.700 -0.009 0.000 0.945 12 T CA -0.151 61.928 62.100 -0.034 0.000 1.030 12 T CB 0.457 69.326 68.868 0.002 0.000 0.912 12 T HN 0.325 nan 8.240 nan 0.000 0.483 13 L N 3.571 124.823 121.223 0.048 0.000 2.436 13 L HA 0.608 4.037 4.340 -1.519 0.000 0.265 13 L C 0.495 177.439 176.870 0.124 0.000 1.168 13 L CA -0.641 54.258 54.840 0.098 0.000 0.815 13 L CB 0.660 42.791 42.059 0.121 0.000 1.109 13 L HN 0.422 nan 8.230 nan 0.000 0.462 14 V N -0.596 119.419 119.914 0.169 0.000 2.960 14 V HA 0.870 4.079 4.120 -1.519 0.000 0.315 14 V C -0.050 176.124 176.094 0.133 0.000 1.087 14 V CA -0.950 61.436 62.300 0.143 0.000 0.982 14 V CB 1.670 33.585 31.823 0.153 0.000 1.039 14 V HN 0.820 nan 8.190 nan 0.000 0.437 15 A N 3.221 126.106 122.820 0.109 0.000 2.388 15 A HA 0.756 4.164 4.320 -1.519 0.000 0.257 15 A C -2.288 175.359 177.584 0.105 0.000 1.095 15 A CA -1.403 50.693 52.037 0.098 0.000 0.791 15 A CB -0.492 18.555 19.000 0.077 0.000 1.029 15 A HN 0.846 nan 8.150 nan 0.000 0.489 16 P HA 0.065 nan 4.420 nan 0.000 0.267 16 P C -1.863 175.494 177.300 0.095 0.000 1.201 16 P CA -0.598 62.562 63.100 0.100 0.000 0.775 16 P CB 0.130 31.881 31.700 0.084 0.000 0.854 17 P HA 0.017 nan 4.420 nan 0.000 0.257 17 P C -0.112 177.332 177.300 0.241 0.000 1.281 17 P CA 0.532 63.721 63.100 0.150 0.000 0.826 17 P CB 0.423 32.187 31.700 0.107 0.000 1.237 18 Q N 0.232 120.150 119.800 0.196 0.000 2.382 18 Q HA 0.324 3.753 4.340 -1.519 0.000 0.229 18 Q C 0.049 176.123 176.000 0.123 0.000 1.006 18 Q CA -0.309 55.589 55.803 0.158 0.000 0.916 18 Q CB 0.978 29.796 28.738 0.134 0.000 1.235 18 Q HN -0.075 nan 8.270 nan 0.000 0.512 19 V N 1.197 121.164 119.914 0.090 0.000 2.656 19 V HA 0.185 3.393 4.120 -1.519 0.000 0.307 19 V C 0.078 176.236 176.094 0.107 0.000 1.051 19 V CA -1.029 61.323 62.300 0.087 0.000 0.893 19 V CB 1.616 33.463 31.823 0.039 0.000 0.999 19 V HN 0.865 nan 8.190 nan 0.000 0.426 20 H N 3.103 122.276 119.070 0.172 0.000 2.871 20 H HA 0.262 3.907 4.556 -1.519 0.000 0.355 20 H C -2.647 172.837 175.328 0.261 0.000 1.092 20 H CA -1.799 54.358 56.048 0.182 0.000 1.420 20 H CB 0.354 30.223 29.762 0.178 0.000 1.400 20 H HN 0.326 nan 8.280 nan 0.000 0.604 21 P HA 0.075 nan 4.420 nan 0.000 0.266 21 P C -0.250 177.173 177.300 0.204 0.000 1.195 21 P CA 0.646 63.812 63.100 0.111 0.000 0.768 21 P CB 0.384 32.139 31.700 0.092 0.000 0.838 22 H N -0.963 118.127 119.070 0.034 0.000 3.037 22 H HA 0.388 4.033 4.556 -1.519 0.000 0.336 22 H C -1.221 174.141 175.328 0.057 0.000 1.323 22 H CA -0.881 55.205 56.048 0.063 0.000 1.159 22 H CB 0.885 30.644 29.762 -0.005 0.000 1.882 22 H HN 0.333 nan 8.280 nan 0.000 0.535 23 E N 1.159 121.478 120.200 0.198 0.000 2.301 23 E HA 0.133 3.571 4.350 -1.519 0.000 0.275 23 E C 0.256 177.024 176.600 0.280 0.000 1.030 23 E CA -0.435 56.045 56.400 0.132 0.000 0.852 23 E CB 2.336 32.105 29.700 0.115 0.000 1.060 23 E HN 0.508 nan 8.360 nan 0.000 0.401 24 Q N 1.126 120.981 119.800 0.092 0.000 1.506 24 Q HA 0.126 3.555 4.340 -1.519 0.000 0.553 24 Q C 0.266 176.348 176.000 0.137 0.000 0.912 24 Q CA 0.151 56.011 55.803 0.094 0.000 0.898 24 Q CB -0.150 28.499 28.738 -0.148 0.000 1.064 24 Q HN 0.618 nan 8.270 nan 0.000 0.369 25 A N 1.209 124.035 122.820 0.011 0.000 2.520 25 A HA 0.304 3.713 4.320 -1.519 0.000 0.245 25 A C -0.222 177.327 177.584 -0.058 0.000 1.072 25 A CA 0.207 52.234 52.037 -0.017 0.000 0.761 25 A CB -0.094 18.880 19.000 -0.043 0.000 1.004 25 A HN 0.407 nan 8.150 nan 0.000 0.499 26 S N 1.006 116.626 115.700 -0.134 0.000 2.570 26 S HA 0.733 4.292 4.470 -1.519 0.000 0.286 26 S C 0.408 174.924 174.600 -0.140 0.000 1.099 26 S CA -0.075 58.017 58.200 -0.179 0.000 0.913 26 S CB 1.841 64.822 63.200 -0.365 0.000 1.085 26 S HN 1.212 nan 8.310 nan 0.000 0.480 27 K N 0.558 120.896 120.400 -0.104 0.000 2.379 27 K HA 0.353 3.762 4.320 -1.519 0.000 0.194 27 K C 0.818 177.371 176.600 -0.077 0.000 1.031 27 K CA 0.760 57.001 56.287 -0.077 0.000 1.037 27 K CB -0.926 31.541 32.500 -0.056 0.000 0.824 27 K HN 0.778 nan 8.250 nan 0.000 0.516 28 T N 1.255 115.750 114.554 -0.098 0.000 2.937 28 T HA 0.382 3.821 4.350 -1.519 0.000 0.316 28 T C 0.977 175.634 174.700 -0.073 0.000 1.079 28 T CA 0.136 62.187 62.100 -0.080 0.000 1.131 28 T CB 1.148 69.962 68.868 -0.090 0.000 1.000 28 T HN 0.525 nan 8.240 nan 0.000 0.549 29 G N 1.991 110.767 108.800 -0.041 0.000 2.557 29 G HA2 0.506 3.555 3.960 -1.519 0.000 0.292 29 G HA3 0.506 3.555 3.960 -1.519 0.000 0.292 29 G C -2.573 172.322 174.900 -0.008 0.000 1.237 29 G CA -1.496 43.591 45.100 -0.022 0.000 0.978 29 G HN 0.448 nan 8.290 nan 0.000 0.498 30 P HA 0.156 nan 4.420 nan 0.000 0.264 30 P C -0.480 176.850 177.300 0.049 0.000 1.183 30 P CA 0.503 63.631 63.100 0.047 0.000 0.763 30 P CB 0.504 32.253 31.700 0.082 0.000 0.807 31 K N 1.144 121.574 120.400 0.050 0.000 2.395 31 K HA 0.514 3.922 4.320 -1.519 0.000 0.247 31 K C -1.021 175.576 176.600 -0.006 0.000 0.973 31 K CA -1.128 55.166 56.287 0.012 0.000 0.828 31 K CB 1.915 34.413 32.500 -0.003 0.000 1.272 31 K HN 0.031 nan 8.250 nan 0.000 0.439 32 V N 2.797 122.626 119.914 -0.143 0.000 2.389 32 V HA 0.140 3.349 4.120 -1.519 0.000 0.264 32 V C -0.422 175.502 176.094 -0.283 0.000 1.049 32 V CA -0.623 61.504 62.300 -0.290 0.000 0.932 32 V CB 0.918 32.308 31.823 -0.722 0.000 1.011 32 V HN 0.403 nan 8.190 nan 0.000 0.475 33 V N 5.383 125.170 119.914 -0.211 0.000 2.347 33 V HA 0.373 3.581 4.120 -1.519 0.000 0.280 33 V C 0.153 176.026 176.094 -0.368 0.000 1.021 33 V CA -0.689 61.447 62.300 -0.273 0.000 0.847 33 V CB 1.331 33.036 31.823 -0.195 0.000 0.990 33 V HN 0.870 nan 8.190 nan 0.000 0.444 34 E N 4.415 124.353 120.200 -0.437 0.000 2.156 34 E HA 0.630 4.069 4.350 -1.519 0.000 0.279 34 E C -1.393 174.904 176.600 -0.504 0.000 0.965 34 E CA -0.224 55.982 56.400 -0.322 0.000 0.789 34 E CB 1.633 31.232 29.700 -0.168 0.000 1.098 34 E HN 0.544 nan 8.360 nan 0.000 0.397 35 F N 0.325 120.220 119.950 -0.091 0.000 2.603 35 F HA 0.468 4.085 4.527 -1.517 0.000 0.317 35 F C 0.328 176.102 175.800 -0.042 0.000 1.066 35 F CA -0.844 57.109 58.000 -0.078 0.000 0.941 35 F CB 2.392 41.336 39.000 -0.093 0.000 1.291 35 F HN 0.201 nan 8.300 nan 0.000 0.472 36 T N 2.297 116.959 114.554 0.179 0.000 2.912 36 T HA 0.758 4.196 4.350 -1.519 0.000 0.299 36 T C -1.135 173.631 174.700 0.109 0.000 1.052 36 T CA -0.524 61.646 62.100 0.117 0.000 0.996 36 T CB 0.970 69.882 68.868 0.073 0.000 1.070 36 T HN 0.589 nan 8.240 nan 0.000 0.465 37 M N 2.976 122.638 119.600 0.103 0.000 2.501 37 M HA 0.448 4.017 4.480 -1.519 0.000 0.293 37 M C -0.715 175.659 176.300 0.123 0.000 1.192 37 M CA -0.891 54.480 55.300 0.119 0.000 0.886 37 M CB 2.794 35.474 32.600 0.132 0.000 1.710 37 M HN 0.810 nan 8.290 nan 0.000 0.457 38 T N 0.292 114.908 114.554 0.104 0.000 2.809 38 T HA 0.681 4.119 4.350 -1.519 0.000 0.284 38 T C -0.433 174.269 174.700 0.003 0.000 0.992 38 T CA -0.696 61.436 62.100 0.053 0.000 0.957 38 T CB 0.601 69.487 68.868 0.031 0.000 0.942 38 T HN 0.457 nan 8.240 nan 0.000 0.439 39 I N 2.963 123.485 120.570 -0.080 0.000 2.692 39 I HA 0.234 3.493 4.170 -1.519 0.000 0.284 39 I C 0.654 176.644 176.117 -0.212 0.000 1.159 39 I CA 0.290 61.428 61.300 -0.269 0.000 1.423 39 I CB 0.477 38.194 38.000 -0.471 0.000 1.380 39 I HN 0.670 nan 8.210 nan 0.000 0.580 40 E N 5.809 125.862 120.200 -0.245 0.000 2.241 40 E HA 0.341 3.780 4.350 -1.519 0.000 0.263 40 E C -1.284 175.190 176.600 -0.210 0.000 0.882 40 E CA -0.722 55.576 56.400 -0.171 0.000 0.769 40 E CB 1.602 31.238 29.700 -0.107 0.000 1.185 40 E HN 0.495 nan 8.360 nan 0.000 0.415 41 E N 3.585 123.686 120.200 -0.166 0.000 2.200 41 E HA 0.240 3.679 4.350 -1.519 0.000 0.283 41 E C -0.405 176.133 176.600 -0.103 0.000 1.015 41 E CA -0.376 55.934 56.400 -0.151 0.000 0.819 41 E CB 1.030 30.667 29.700 -0.106 0.000 1.081 41 E HN 0.329 nan 8.360 nan 0.000 0.397 42 K N 2.269 122.606 120.400 -0.105 0.000 2.557 42 K HA 0.307 3.716 4.320 -1.519 0.000 0.261 42 K C -1.267 175.295 176.600 -0.064 0.000 0.932 42 K CA -0.987 55.257 56.287 -0.071 0.000 0.829 42 K CB 1.771 34.229 32.500 -0.070 0.000 1.358 42 K HN 0.224 nan 8.250 nan 0.000 0.430 43 K N 3.340 123.718 120.400 -0.036 0.000 2.298 43 K HA 0.280 3.689 4.320 -1.519 0.000 0.280 43 K C -0.988 175.589 176.600 -0.040 0.000 1.032 43 K CA -0.182 56.091 56.287 -0.023 0.000 0.958 43 K CB 0.775 33.278 32.500 0.005 0.000 0.978 43 K HN 0.722 nan 8.250 nan 0.000 0.472 44 M N 3.653 123.222 119.600 -0.052 0.000 2.433 44 M HA 0.221 3.790 4.480 -1.519 0.000 0.290 44 M C -1.368 174.888 176.300 -0.073 0.000 1.173 44 M CA -0.972 54.288 55.300 -0.067 0.000 0.905 44 M CB 2.238 34.782 32.600 -0.093 0.000 1.692 44 M HN 0.263 nan 8.290 nan 0.000 0.462 45 V N 4.946 124.821 119.914 -0.065 0.000 2.498 45 V HA 0.220 3.429 4.120 -1.519 0.000 0.279 45 V C 0.699 176.740 176.094 -0.090 0.000 1.048 45 V CA 0.050 62.309 62.300 -0.068 0.000 0.967 45 V CB 1.042 32.839 31.823 -0.043 0.000 0.988 45 V HN 0.868 nan 8.190 nan 0.000 0.473 46 I N 0.301 120.795 120.570 -0.127 0.000 4.154 46 I HA 0.474 3.733 4.170 -1.519 0.000 0.334 46 I C 0.144 176.200 176.117 -0.101 0.000 1.371 46 I CA -0.161 61.049 61.300 -0.150 0.000 1.110 46 I CB 0.641 38.481 38.000 -0.266 0.000 1.085 46 I HN 0.661 nan 8.210 nan 0.000 0.398 47 D N -0.120 120.244 120.400 -0.059 0.000 2.759 47 D HA 0.092 3.821 4.640 -1.519 0.000 0.321 47 D C -0.039 176.268 176.300 0.010 0.000 1.267 47 D CA -0.116 53.887 54.000 0.005 0.000 0.933 47 D CB 0.364 41.220 40.800 0.093 0.000 1.431 47 D HN 0.012 nan 8.370 nan 0.000 0.504 48 D N -1.179 119.236 120.400 0.025 0.000 2.347 48 D HA -0.036 3.693 4.640 -1.519 0.000 0.215 48 D C 0.849 177.167 176.300 0.030 0.000 0.976 48 D CA 0.466 54.479 54.000 0.021 0.000 0.884 48 D CB -0.125 40.687 40.800 0.020 0.000 0.915 48 D HN 0.131 nan 8.370 nan 0.000 0.526 49 K N -0.810 119.619 120.400 0.048 0.000 2.374 49 K HA 0.435 3.844 4.320 -1.519 0.000 0.196 49 K C 1.547 178.178 176.600 0.051 0.000 1.023 49 K CA 0.337 56.660 56.287 0.060 0.000 1.103 49 K CB 0.004 32.567 32.500 0.105 0.000 0.848 49 K HN 0.482 nan 8.250 nan 0.000 0.528 50 G N 1.088 109.906 108.800 0.030 0.000 2.143 50 G HA2 -0.265 2.784 3.960 -1.519 0.000 0.249 50 G HA3 -0.265 2.784 3.960 -1.519 0.000 0.249 50 G C 0.314 175.218 174.900 0.007 0.000 0.981 50 G CA 0.419 45.528 45.100 0.014 0.000 0.665 50 G HN 0.454 nan 8.290 nan 0.000 0.528 51 T N 1.831 116.388 114.554 0.005 0.000 2.940 51 T HA 0.469 3.908 4.350 -1.519 0.000 0.309 51 T C 0.914 175.556 174.700 -0.098 0.000 1.056 51 T CA 1.000 63.075 62.100 -0.042 0.000 1.137 51 T CB 1.125 69.906 68.868 -0.146 0.000 0.976 51 T HN 1.007 nan 8.240 nan 0.000 0.547 52 T N 0.840 115.349 114.554 -0.076 0.000 2.918 52 T HA 0.679 4.118 4.350 -1.519 0.000 0.286 52 T C -0.768 173.892 174.700 -0.067 0.000 1.026 52 T CA -1.098 60.963 62.100 -0.066 0.000 1.031 52 T CB 1.388 70.246 68.868 -0.016 0.000 1.046 52 T HN 0.354 nan 8.240 nan 0.000 0.479 53 L N 1.695 122.877 121.223 -0.068 0.000 2.333 53 L HA 0.463 3.892 4.340 -1.519 0.000 0.280 53 L C -0.333 176.536 176.870 -0.002 0.000 1.004 53 L CA -0.502 54.314 54.840 -0.040 0.000 0.820 53 L CB 1.872 43.868 42.059 -0.104 0.000 1.247 53 L HN 0.635 nan 8.230 nan 0.000 0.416 54 Q N 4.395 124.232 119.800 0.061 0.000 2.381 54 Q HA 0.456 3.885 4.340 -1.519 0.000 0.243 54 Q C -0.393 175.584 176.000 -0.037 0.000 1.154 54 Q CA 0.042 55.871 55.803 0.043 0.000 0.899 54 Q CB 0.956 29.764 28.738 0.117 0.000 1.396 54 Q HN 0.779 nan 8.270 nan 0.000 0.485 55 A N 3.656 126.417 122.820 -0.098 0.000 2.281 55 A HA 0.862 4.270 4.320 -1.519 0.000 0.329 55 A C -0.260 177.184 177.584 -0.233 0.000 1.122 55 A CA -0.555 51.380 52.037 -0.170 0.000 0.850 55 A CB 1.040 19.939 19.000 -0.168 0.000 1.207 55 A HN 0.700 nan 8.150 nan 0.000 0.495 56 M N 1.343 120.768 119.600 -0.292 0.000 2.326 56 M HA 0.471 4.040 4.480 -1.519 0.000 0.292 56 M C -0.613 175.488 176.300 -0.331 0.000 1.081 56 M CA -0.353 54.734 55.300 -0.356 0.000 0.919 56 M CB 2.594 34.907 32.600 -0.477 0.000 1.634 56 M HN 0.881 nan 8.290 nan 0.000 0.451 57 T N -1.110 113.235 114.554 -0.350 0.000 2.896 57 T HA 0.727 4.166 4.350 -1.519 0.000 0.297 57 T C -1.009 173.478 174.700 -0.354 0.000 1.108 57 T CA -0.715 61.224 62.100 -0.269 0.000 1.004 57 T CB 1.323 70.099 68.868 -0.153 0.000 1.159 57 T HN 0.306 nan 8.240 nan 0.000 0.499 58 F N 2.084 122.007 119.950 -0.046 0.000 2.420 58 F HA 0.443 4.058 4.527 -1.520 0.000 0.352 58 F C 1.260 177.062 175.800 0.002 0.000 1.108 58 F CA -0.268 57.733 58.000 0.001 0.000 1.162 58 F CB 0.506 39.575 39.000 0.115 0.000 1.118 58 F HN 0.738 nan 8.300 nan 0.000 0.510 59 N N 2.077 120.861 118.700 0.141 0.000 2.753 59 N HA -0.212 3.616 4.740 -1.519 0.000 0.251 59 N C 1.040 176.576 175.510 0.043 0.000 1.097 59 N CA 1.374 54.478 53.050 0.091 0.000 0.786 59 N CB -1.197 37.364 38.487 0.123 0.000 1.137 59 N HN 1.086 nan 8.380 nan 0.000 0.566 60 G N -2.385 106.415 108.800 -0.000 0.000 2.179 60 G HA2 -0.279 2.770 3.960 -1.519 0.000 0.260 60 G HA3 -0.279 2.770 3.960 -1.519 0.000 0.260 60 G C 0.025 174.908 174.900 -0.028 0.000 0.977 60 G CA 1.018 46.102 45.100 -0.027 0.000 0.641 60 G HN 1.427 nan 8.290 nan 0.000 0.533 61 S N -0.847 114.850 115.700 -0.004 0.000 2.566 61 S HA 0.849 4.407 4.470 -1.519 0.000 0.298 61 S C -0.411 174.161 174.600 -0.046 0.000 1.083 61 S CA -0.846 57.346 58.200 -0.013 0.000 0.978 61 S CB 2.238 65.459 63.200 0.034 0.000 1.073 61 S HN 0.339 nan 8.310 nan 0.000 0.491 62 M N 3.150 122.680 119.600 -0.118 0.000 2.114 62 M HA 0.435 4.004 4.480 -1.519 0.000 0.332 62 M C -2.463 173.832 176.300 -0.008 0.000 1.014 62 M CA -2.066 53.089 55.300 -0.243 0.000 0.956 62 M CB 2.177 34.373 32.600 -0.673 0.000 1.551 62 M HN 0.550 nan 8.290 nan 0.000 0.427 63 P HA 0.196 nan 4.420 nan 0.000 0.277 63 P C 0.122 177.506 177.300 0.141 0.000 1.276 63 P CA -0.229 63.031 63.100 0.266 0.000 0.788 63 P CB 0.368 32.199 31.700 0.218 0.000 1.114 64 G N 0.287 109.187 108.800 0.167 0.000 2.664 64 G HA2 0.246 3.294 3.960 -1.519 0.000 0.242 64 G HA3 0.246 3.294 3.960 -1.519 0.000 0.242 64 G C -2.222 172.781 174.900 0.172 0.000 1.225 64 G CA -0.775 44.458 45.100 0.221 0.000 0.849 64 G HN 0.428 nan 8.290 nan 0.000 0.581 65 P HA 0.129 nan 4.420 nan 0.000 0.269 65 P C -0.071 177.336 177.300 0.178 0.000 1.215 65 P CA -0.027 63.169 63.100 0.160 0.000 0.780 65 P CB 0.617 32.403 31.700 0.143 0.000 0.898 66 T N 2.910 117.555 114.554 0.150 0.000 2.780 66 T HA 0.318 3.756 4.350 -1.519 0.000 0.294 66 T C 0.155 174.944 174.700 0.148 0.000 0.949 66 T CA -0.025 62.156 62.100 0.134 0.000 1.074 66 T CB -0.132 68.781 68.868 0.075 0.000 0.910 66 T HN 0.127 nan 8.240 nan 0.000 0.501 67 L N 4.512 125.762 121.223 0.046 0.000 2.275 67 L HA 0.512 3.941 4.340 -1.519 0.000 0.288 67 L C -0.235 176.664 176.870 0.048 0.000 1.046 67 L CA -0.308 54.463 54.840 -0.114 0.000 0.805 67 L CB 1.467 43.124 42.059 -0.670 0.000 1.193 67 L HN 0.371 nan 8.230 nan 0.000 0.426 68 V N 4.297 124.388 119.914 0.296 0.000 2.448 68 V HA 0.817 4.026 4.120 -1.519 0.000 0.295 68 V C -0.075 176.103 176.094 0.140 0.000 1.025 68 V CA -0.688 61.627 62.300 0.024 0.000 0.859 68 V CB 1.855 33.413 31.823 -0.440 0.000 0.988 68 V HN 0.585 nan 8.190 nan 0.000 0.431 69 V N 1.732 121.639 119.914 -0.012 0.000 3.156 69 V HA 0.729 3.938 4.120 -1.519 0.000 0.310 69 V C -1.050 174.909 176.094 -0.226 0.000 1.234 69 V CA -0.929 61.356 62.300 -0.024 0.000 1.065 69 V CB 2.253 34.106 31.823 0.051 0.000 1.088 69 V HN 0.844 nan 8.190 nan 0.000 0.451 70 H N -0.226 118.870 119.070 0.043 0.000 2.533 70 H HA 0.546 4.191 4.556 -1.518 0.000 0.343 70 H C -0.229 175.103 175.328 0.007 0.000 1.160 70 H CA -0.222 55.845 56.048 0.033 0.000 1.218 70 H CB 1.473 31.251 29.762 0.027 0.000 1.566 70 H HN 0.923 nan 8.280 nan 0.000 0.522 71 E N 1.157 121.438 120.200 0.135 0.000 2.480 71 E HA 0.065 3.503 4.350 -1.519 0.000 0.258 71 E C 0.625 177.238 176.600 0.022 0.000 0.984 71 E CA 1.047 57.483 56.400 0.060 0.000 0.930 71 E CB -0.014 29.730 29.700 0.074 0.000 0.936 71 E HN 0.951 nan 8.360 nan 0.000 0.466 72 G N 4.119 112.886 108.800 -0.055 0.000 2.234 72 G HA2 -0.223 2.825 3.960 -1.519 0.000 0.235 72 G HA3 -0.223 2.825 3.960 -1.519 0.000 0.235 72 G C -0.002 174.814 174.900 -0.141 0.000 0.997 72 G CA 0.115 45.155 45.100 -0.101 0.000 0.623 72 G HN 0.643 nan 8.290 nan 0.000 0.514 73 D N -0.107 120.244 120.400 -0.081 0.000 2.361 73 D HA 0.493 4.222 4.640 -1.519 0.000 0.239 73 D C 0.031 176.187 176.300 -0.240 0.000 1.200 73 D CA 0.433 54.401 54.000 -0.054 0.000 0.915 73 D CB 0.263 41.064 40.800 0.002 0.000 1.170 73 D HN 0.238 nan 8.370 nan 0.000 0.444 74 Y N -0.610 119.578 120.300 -0.187 0.000 2.377 74 Y HA 0.351 3.991 4.550 -1.518 0.000 0.339 74 Y C 0.185 175.849 175.900 -0.393 0.000 1.011 74 Y CA -0.922 57.000 58.100 -0.296 0.000 1.093 74 Y CB 1.463 39.777 38.460 -0.242 0.000 1.201 74 Y HN -0.063 nan 8.280 nan 0.000 0.455 75 V N 3.808 123.371 119.914 -0.584 0.000 2.432 75 V HA 0.276 3.485 4.120 -1.519 0.000 0.275 75 V C -0.394 175.417 176.094 -0.472 0.000 1.043 75 V CA -0.611 61.315 62.300 -0.623 0.000 0.925 75 V CB 1.311 32.376 31.823 -1.264 0.000 0.985 75 V HN 0.747 nan 8.190 nan 0.000 0.466 76 Q N 4.313 123.993 119.800 -0.199 0.000 2.363 76 Q HA 0.543 3.972 4.340 -1.519 0.000 0.265 76 Q C -1.514 174.483 176.000 -0.005 0.000 1.032 76 Q CA -0.657 55.076 55.803 -0.118 0.000 0.746 76 Q CB 1.625 30.289 28.738 -0.124 0.000 1.237 76 Q HN 0.691 nan 8.270 nan 0.000 0.475 77 L N 3.215 124.451 121.223 0.021 0.000 2.307 77 L HA 0.564 3.993 4.340 -1.519 0.000 0.284 77 L C -0.879 176.047 176.870 0.093 0.000 1.023 77 L CA 0.216 55.113 54.840 0.095 0.000 0.810 77 L CB 2.078 44.212 42.059 0.125 0.000 1.231 77 L HN 0.506 nan 8.230 nan 0.000 0.423 78 T N 6.345 120.954 114.554 0.092 0.000 2.743 78 T HA 0.470 3.909 4.350 -1.519 0.000 0.292 78 T C -0.710 174.048 174.700 0.096 0.000 0.972 78 T CA -0.091 62.058 62.100 0.081 0.000 0.967 78 T CB 0.581 69.486 68.868 0.061 0.000 0.926 78 T HN 0.459 nan 8.240 nan 0.000 0.459 79 L N 6.047 127.332 121.223 0.104 0.000 2.305 79 L HA 0.655 4.083 4.340 -1.519 0.000 0.284 79 L C -0.941 175.988 176.870 0.097 0.000 1.013 79 L CA -0.457 54.456 54.840 0.122 0.000 0.819 79 L CB 1.162 43.314 42.059 0.154 0.000 1.227 79 L HN 0.386 nan 8.230 nan 0.000 0.417 80 V N 4.634 124.599 119.914 0.085 0.000 2.417 80 V HA 0.473 3.682 4.120 -1.519 0.000 0.291 80 V C -0.346 175.778 176.094 0.049 0.000 1.024 80 V CA -0.686 61.651 62.300 0.061 0.000 0.861 80 V CB 1.540 33.393 31.823 0.050 0.000 0.985 80 V HN 0.762 nan 8.190 nan 0.000 0.436 81 N N 6.315 125.047 118.700 0.053 0.000 2.707 81 N HA 0.428 4.257 4.740 -1.519 0.000 0.235 81 N C -2.812 172.723 175.510 0.041 0.000 1.028 81 N CA -2.057 51.025 53.050 0.053 0.000 0.906 81 N CB 1.519 40.068 38.487 0.104 0.000 1.131 81 N HN 0.289 nan 8.380 nan 0.000 0.509 82 P HA 0.054 nan 4.420 nan 0.000 0.268 82 P C 0.114 177.426 177.300 0.021 0.000 1.208 82 P CA -0.035 63.076 63.100 0.018 0.000 0.777 82 P CB 0.701 32.404 31.700 0.006 0.000 0.875 83 A N 1.711 124.542 122.820 0.018 0.000 2.168 83 A HA -0.096 3.313 4.320 -1.519 0.000 0.215 83 A C 1.727 179.320 177.584 0.014 0.000 1.152 83 A CA 1.743 53.790 52.037 0.017 0.000 0.716 83 A CB -1.589 17.419 19.000 0.015 0.000 0.794 83 A HN 0.626 nan 8.150 nan 0.000 0.465 84 T N -1.574 112.986 114.554 0.010 0.000 3.051 84 T HA -0.028 3.411 4.350 -1.519 0.000 0.269 84 T C 0.702 175.406 174.700 0.007 0.000 1.127 84 T CA 0.373 62.477 62.100 0.006 0.000 1.107 84 T CB -0.450 68.418 68.868 0.001 0.000 0.898 84 T HN 0.302 nan 8.240 nan 0.000 0.517 85 N N 0.989 119.697 118.700 0.013 0.000 2.483 85 N HA 0.575 4.403 4.740 -1.519 0.000 0.269 85 N C 1.008 176.536 175.510 0.030 0.000 1.209 85 N CA 0.189 53.254 53.050 0.025 0.000 0.969 85 N CB 1.383 39.904 38.487 0.056 0.000 1.173 85 N HN 0.281 nan 8.380 nan 0.000 0.475 86 A N 0.966 123.803 122.820 0.029 0.000 2.063 86 A HA 0.206 3.615 4.320 -1.519 0.000 0.211 86 A C 0.540 178.124 177.584 0.000 0.000 1.177 86 A CA 0.708 52.756 52.037 0.017 0.000 0.759 86 A CB 0.161 19.172 19.000 0.020 0.000 0.857 86 A HN 0.525 nan 8.150 nan 0.000 0.468 87 M N 0.371 119.960 119.600 -0.018 0.000 2.664 87 M HA 0.399 3.967 4.480 -1.519 0.000 0.314 87 M C -2.899 173.234 176.300 -0.278 0.000 1.200 87 M CA -2.425 52.793 55.300 -0.136 0.000 0.916 87 M CB 1.361 33.837 32.600 -0.207 0.000 1.717 87 M HN -0.112 nan 8.290 nan 0.000 0.470 88 P HA 0.297 nan 4.420 nan 0.000 0.277 88 P C -1.173 175.814 177.300 -0.521 0.000 1.240 88 P CA 0.233 63.183 63.100 -0.250 0.000 0.798 88 P CB 0.958 32.582 31.700 -0.126 0.000 0.979 89 H N 0.575 119.668 119.070 0.038 0.000 2.960 89 H HA 0.453 4.098 4.556 -1.519 0.000 0.338 89 H C 0.007 175.359 175.328 0.040 0.000 1.261 89 H CA -0.303 55.770 56.048 0.041 0.000 1.136 89 H CB 2.204 31.968 29.762 0.002 0.000 1.875 89 H HN 0.571 nan 8.280 nan 0.000 0.550 90 N N -0.887 117.937 118.700 0.206 0.000 3.449 90 N HA 0.389 4.218 4.740 -1.519 0.000 0.312 90 N C -1.873 173.765 175.510 0.214 0.000 1.557 90 N CA -0.684 52.465 53.050 0.164 0.000 0.864 90 N CB 1.772 40.317 38.487 0.096 0.000 1.799 90 N HN 0.369 nan 8.380 nan 0.000 0.554 91 V N -0.372 119.630 119.914 0.147 0.000 2.733 91 V HA 0.516 3.724 4.120 -1.519 0.000 0.306 91 V C -1.848 174.218 176.094 -0.048 0.000 1.084 91 V CA -0.547 61.791 62.300 0.063 0.000 0.905 91 V CB 1.737 33.552 31.823 -0.013 0.000 1.010 91 V HN 0.910 nan 8.190 nan 0.000 0.424 92 D N 5.514 125.790 120.400 -0.206 0.000 2.440 92 D HA 0.367 4.096 4.640 -1.519 0.000 0.239 92 D C -1.163 174.934 176.300 -0.339 0.000 1.084 92 D CA -0.152 53.708 54.000 -0.234 0.000 0.843 92 D CB 0.976 41.575 40.800 -0.336 0.000 1.097 92 D HN 0.286 nan 8.370 nan 0.000 0.531 93 F N 3.090 122.907 119.950 -0.222 0.000 2.371 93 F HA 0.248 3.863 4.527 -1.519 0.000 0.363 93 F C 1.858 177.560 175.800 -0.163 0.000 1.122 93 F CA -0.438 57.413 58.000 -0.248 0.000 1.129 93 F CB 1.024 39.692 39.000 -0.553 0.000 1.173 93 F HN 0.529 nan 8.300 nan 0.000 0.489 94 H N 2.067 121.135 119.070 -0.003 0.000 2.489 94 H HA -0.108 3.535 4.556 -1.523 0.000 0.293 94 H C 2.070 177.346 175.328 -0.086 0.000 1.066 94 H CA 0.528 56.601 56.048 0.041 0.000 1.305 94 H CB 0.329 30.206 29.762 0.192 0.000 1.386 94 H HN 0.893 nan 8.280 nan 0.000 0.551 95 G N 0.187 108.864 108.800 -0.206 0.000 2.744 95 G HA2 0.150 3.199 3.960 -1.519 0.000 0.211 95 G HA3 0.150 3.199 3.960 -1.519 0.000 0.211 95 G C 0.480 175.020 174.900 -0.601 0.000 1.143 95 G CA 0.410 44.977 45.100 -0.888 0.000 0.788 95 G HN 0.357 nan 8.290 nan 0.000 0.534 96 A N -0.563 121.902 122.820 -0.592 0.000 2.294 96 A HA 0.744 4.153 4.320 -1.519 0.000 0.330 96 A C -0.227 177.187 177.584 -0.284 0.000 1.133 96 A CA -0.337 51.315 52.037 -0.641 0.000 0.836 96 A CB 1.146 19.440 19.000 -1.176 0.000 1.190 96 A HN 0.040 nan 8.150 nan 0.000 0.492 97 T N 0.767 115.217 114.554 -0.172 0.000 2.770 97 T HA 0.674 4.113 4.350 -1.519 0.000 0.283 97 T C 0.123 174.788 174.700 -0.058 0.000 0.988 97 T CA 0.622 62.669 62.100 -0.088 0.000 0.957 97 T CB 0.857 69.695 68.868 -0.048 0.000 0.930 97 T HN 2.156 nan 8.240 nan 0.000 0.443 98 G N 1.927 110.698 108.800 -0.048 0.000 2.539 98 G HA2 0.416 3.464 3.960 -1.519 0.000 0.686 98 G HA3 0.416 3.464 3.960 -1.519 0.000 0.686 98 G C 0.134 175.021 174.900 -0.022 0.000 1.258 98 G CA -0.324 44.763 45.100 -0.023 0.000 0.846 98 G HN 1.748 nan 8.290 nan 0.000 0.647 99 A N -0.125 122.692 122.820 -0.006 0.000 2.640 99 A HA 0.104 3.512 4.320 -1.519 0.000 0.300 99 A C 1.432 179.015 177.584 -0.001 0.000 1.499 99 A CA 1.566 53.605 52.037 0.002 0.000 0.759 99 A CB -1.907 17.100 19.000 0.012 0.000 1.048 99 A HN 2.554 nan 8.150 nan 0.000 0.450 100 L N -3.601 117.618 121.223 -0.006 0.000 3.678 100 L HA -0.279 3.150 4.340 -1.519 0.000 0.425 100 L C 1.594 178.455 176.870 -0.016 0.000 1.240 100 L CA 0.784 55.622 54.840 -0.003 0.000 0.876 100 L CB -2.069 39.996 42.059 0.011 0.000 1.766 100 L HN 2.367 nan 8.230 nan 0.000 0.917 101 G N -1.380 107.397 108.800 -0.039 0.000 2.166 101 G HA2 -0.013 3.036 3.960 -1.519 0.000 0.260 101 G HA3 -0.013 3.036 3.960 -1.519 0.000 0.260 101 G C 1.137 176.004 174.900 -0.054 0.000 0.986 101 G CA 0.812 45.869 45.100 -0.071 0.000 0.683 101 G HN 1.884 nan 8.290 nan 0.000 0.527 102 G N -1.677 107.114 108.800 -0.015 0.000 2.201 102 G HA2 0.158 3.207 3.960 -1.519 0.000 0.212 102 G HA3 0.158 3.207 3.960 -1.519 0.000 0.212 102 G C 1.571 176.504 174.900 0.054 0.000 0.994 102 G CA 1.169 46.293 45.100 0.040 0.000 0.644 102 G HN 1.955 nan 8.290 nan 0.000 0.508 103 A N 0.397 123.235 122.820 0.030 0.000 1.933 103 A HA 0.112 3.521 4.320 -1.519 0.000 0.218 103 A C 2.025 179.631 177.584 0.038 0.000 1.175 103 A CA 2.435 54.493 52.037 0.035 0.000 0.628 103 A CB -0.382 18.630 19.000 0.020 0.000 0.814 103 A HN 0.485 nan 8.150 nan 0.000 0.444 104 K N -0.674 119.744 120.400 0.030 0.000 2.280 104 K HA 0.072 3.481 4.320 -1.519 0.000 0.202 104 K C 1.181 177.802 176.600 0.034 0.000 1.047 104 K CA 0.890 57.193 56.287 0.027 0.000 0.942 104 K CB -0.180 32.333 32.500 0.021 0.000 0.739 104 K HN 0.527 nan 8.250 nan 0.000 0.457 105 L N -0.563 120.687 121.223 0.045 0.000 2.693 105 L HA 0.133 3.561 4.340 -1.519 0.000 0.235 105 L C 0.622 177.529 176.870 0.063 0.000 1.127 105 L CA 0.288 55.158 54.840 0.051 0.000 0.914 105 L CB 0.593 42.686 42.059 0.056 0.000 1.193 105 L HN 0.128 nan 8.230 nan 0.000 0.502 106 T N -5.118 109.478 114.554 0.070 0.000 3.288 106 T HA 0.214 3.653 4.350 -1.519 0.000 0.293 106 T C 0.423 175.171 174.700 0.080 0.000 1.008 106 T CA -0.506 61.645 62.100 0.086 0.000 0.929 106 T CB -0.265 68.673 68.868 0.116 0.000 1.152 106 T HN -0.058 nan 8.240 nan 0.000 0.517 107 N N 3.195 121.930 118.700 0.058 0.000 2.416 107 N HA 0.265 4.093 4.740 -1.519 0.000 0.271 107 N C -0.211 175.327 175.510 0.047 0.000 1.245 107 N CA 0.145 53.222 53.050 0.046 0.000 0.940 107 N CB 1.419 39.922 38.487 0.025 0.000 1.175 107 N HN 0.527 nan 8.380 nan 0.000 0.483 108 V N 0.670 120.621 119.914 0.060 0.000 2.407 108 V HA 0.459 3.668 4.120 -1.519 0.000 0.291 108 V C 0.170 176.295 176.094 0.051 0.000 1.018 108 V CA -1.262 61.075 62.300 0.061 0.000 0.842 108 V CB 1.444 33.316 31.823 0.082 0.000 0.996 108 V HN 0.298 nan 8.190 nan 0.000 0.426 109 N N 4.501 123.219 118.700 0.031 0.000 2.424 109 N HA 0.426 4.254 4.740 -1.519 0.000 0.257 109 N C -2.664 172.868 175.510 0.037 0.000 1.250 109 N CA -1.597 51.464 53.050 0.019 0.000 0.946 109 N CB 0.668 39.161 38.487 0.009 0.000 1.175 109 N HN 0.442 nan 8.380 nan 0.000 0.477 110 P HA 0.045 nan 4.420 nan 0.000 0.264 110 P C 0.677 177.994 177.300 0.029 0.000 1.183 110 P CA 0.834 63.958 63.100 0.040 0.000 0.763 110 P CB 0.287 32.006 31.700 0.031 0.000 0.807 111 G N 1.368 110.186 108.800 0.030 0.000 2.176 111 G HA2 -0.209 2.840 3.960 -1.519 0.000 0.253 111 G HA3 -0.209 2.840 3.960 -1.519 0.000 0.253 111 G C -0.083 174.833 174.900 0.027 0.000 0.979 111 G CA -0.208 44.907 45.100 0.024 0.000 0.641 111 G HN 0.556 nan 8.290 nan 0.000 0.530 112 E N -0.241 119.980 120.200 0.034 0.000 2.320 112 E HA 0.650 4.088 4.350 -1.519 0.000 0.264 112 E C 0.019 176.645 176.600 0.045 0.000 0.923 112 E CA -0.777 55.644 56.400 0.036 0.000 0.796 112 E CB 1.421 31.142 29.700 0.035 0.000 1.262 112 E HN 0.557 nan 8.360 nan 0.000 0.428 113 Q N -0.229 119.597 119.800 0.044 0.000 2.501 113 Q HA 0.858 4.287 4.340 -1.519 0.000 0.288 113 Q C -1.682 174.350 176.000 0.053 0.000 1.051 113 Q CA -1.215 54.620 55.803 0.053 0.000 0.788 113 Q CB 2.208 30.975 28.738 0.048 0.000 1.469 113 Q HN 0.477 nan 8.270 nan 0.000 0.416 114 A N 0.555 123.413 122.820 0.063 0.000 2.587 114 A HA 0.833 4.242 4.320 -1.519 0.000 0.293 114 A C -1.197 176.428 177.584 0.068 0.000 1.087 114 A CA -0.647 51.427 52.037 0.063 0.000 0.692 114 A CB 2.384 21.425 19.000 0.069 0.000 1.291 114 A HN 0.613 nan 8.150 nan 0.000 0.407 115 T N 1.322 115.912 114.554 0.061 0.000 2.840 115 T HA 0.554 3.993 4.350 -1.519 0.000 0.287 115 T C -1.133 173.605 174.700 0.063 0.000 0.991 115 T CA -0.173 61.963 62.100 0.060 0.000 0.964 115 T CB 0.969 69.863 68.868 0.044 0.000 0.954 115 T HN 0.750 nan 8.240 nan 0.000 0.438 116 L N 3.031 124.300 121.223 0.078 0.000 2.346 116 L HA 0.772 4.201 4.340 -1.519 0.000 0.274 116 L C -0.421 176.486 176.870 0.061 0.000 1.007 116 L CA -0.633 54.263 54.840 0.093 0.000 0.818 116 L CB 1.583 43.732 42.059 0.151 0.000 1.284 116 L HN 0.559 nan 8.230 nan 0.000 0.424 117 R N 3.930 124.466 120.500 0.060 0.000 2.621 117 R HA 0.699 4.128 4.340 -1.519 0.000 0.292 117 R C -1.836 174.532 176.300 0.112 0.000 0.969 117 R CA -0.568 55.535 56.100 0.005 0.000 0.887 117 R CB 1.396 31.684 30.300 -0.020 0.000 1.180 117 R HN 0.668 nan 8.270 nan 0.000 0.450 118 F N 0.344 120.269 119.950 -0.040 0.000 2.613 118 F HA 0.491 4.107 4.527 -1.518 0.000 0.310 118 F C -1.226 174.519 175.800 -0.091 0.000 1.085 118 F CA -1.258 56.708 58.000 -0.057 0.000 0.945 118 F CB 1.269 40.180 39.000 -0.150 0.000 1.298 118 F HN 0.274 nan 8.300 nan 0.000 0.455 119 K N 2.081 122.483 120.400 0.003 0.000 2.312 119 K HA 0.642 4.050 4.320 -1.519 0.000 0.287 119 K C -0.304 176.193 176.600 -0.172 0.000 1.062 119 K CA -0.393 55.644 56.287 -0.418 0.000 0.934 119 K CB 1.089 33.296 32.500 -0.488 0.000 1.027 119 K HN 0.921 nan 8.250 nan 0.000 0.478 120 A N 4.816 127.460 122.820 -0.293 0.000 3.004 120 A HA 0.061 3.469 4.320 -1.519 0.000 0.286 120 A C 0.125 177.626 177.584 -0.137 0.000 1.632 120 A CA -0.428 51.523 52.037 -0.143 0.000 1.339 120 A CB -0.360 18.544 19.000 -0.159 0.000 1.136 120 A HN 0.869 nan 8.150 nan 0.000 0.577 121 D N 0.334 120.663 120.400 -0.118 0.000 2.328 121 D HA 0.036 3.765 4.640 -1.519 0.000 0.221 121 D C 0.348 176.635 176.300 -0.022 0.000 1.072 121 D CA 0.198 54.147 54.000 -0.086 0.000 0.850 121 D CB 0.133 40.878 40.800 -0.091 0.000 0.922 121 D HN 0.478 nan 8.370 nan 0.000 0.516 122 R N 0.305 120.803 120.500 -0.002 0.000 2.532 122 R HA 0.406 3.834 4.340 -1.519 0.000 0.297 122 R C -0.458 175.975 176.300 0.221 0.000 0.984 122 R CA -0.628 55.535 56.100 0.106 0.000 0.884 122 R CB 1.982 32.374 30.300 0.154 0.000 1.182 122 R HN 0.072 nan 8.270 nan 0.000 0.442 123 S N 1.139 116.962 115.700 0.205 0.000 2.580 123 S HA 0.813 4.372 4.470 -1.519 0.000 0.274 123 S C 0.497 175.149 174.600 0.088 0.000 1.329 123 S CA 0.229 58.566 58.200 0.227 0.000 1.036 123 S CB 1.561 64.892 63.200 0.218 0.000 0.919 123 S HN 0.918 nan 8.310 nan 0.000 0.515 124 G N 0.987 109.707 108.800 -0.134 0.000 2.369 124 G HA2 0.341 3.390 3.960 -1.519 0.000 0.307 124 G HA3 0.341 3.390 3.960 -1.519 0.000 0.307 124 G C -0.616 173.877 174.900 -0.679 0.000 1.327 124 G CA -0.417 44.084 45.100 -0.998 0.000 0.963 124 G HN 1.478 nan 8.290 nan 0.000 0.590 125 T N -1.412 112.640 114.554 -0.836 0.000 2.806 125 T HA 0.735 4.174 4.350 -1.519 0.000 0.290 125 T C -0.763 173.659 174.700 -0.463 0.000 0.966 125 T CA -0.367 61.507 62.100 -0.377 0.000 1.060 125 T CB 1.030 69.744 68.868 -0.257 0.000 0.927 125 T HN 0.677 nan 8.240 nan 0.000 0.485 126 F N 1.275 121.193 119.950 -0.053 0.000 2.556 126 F HA 0.495 4.114 4.527 -1.513 0.000 0.314 126 F C 0.032 175.809 175.800 -0.038 0.000 1.106 126 F CA -1.390 56.611 58.000 0.002 0.000 0.911 126 F CB 1.859 40.901 39.000 0.071 0.000 1.190 126 F HN 0.374 nan 8.300 nan 0.000 0.448 127 V N 3.390 123.318 119.914 0.022 0.000 2.740 127 V HA 0.025 3.234 4.120 -1.519 0.000 0.303 127 V C -0.546 175.359 176.094 -0.314 0.000 1.054 127 V CA -0.087 62.067 62.300 -0.243 0.000 1.106 127 V CB 0.195 31.800 31.823 -0.362 0.000 0.957 127 V HN 0.646 nan 8.190 nan 0.000 0.486 128 Y N 3.244 123.324 120.300 -0.367 0.000 2.468 128 Y HA 0.867 4.508 4.550 -1.516 0.000 0.342 128 Y C -0.436 175.235 175.900 -0.383 0.000 1.021 128 Y CA -1.334 56.405 58.100 -0.602 0.000 1.079 128 Y CB 1.409 39.216 38.460 -1.090 0.000 1.226 128 Y HN 0.855 nan 8.280 nan 0.000 0.460 129 H N 0.046 119.017 119.070 -0.166 0.000 3.042 129 H HA 0.487 4.132 4.556 -1.518 0.000 0.346 129 H C -1.476 173.981 175.328 0.215 0.000 1.294 129 H CA -1.564 54.516 56.048 0.053 0.000 1.141 129 H CB 0.728 30.483 29.762 -0.011 0.000 1.872 129 H HN 1.120 nan 8.280 nan 0.000 0.541 130 C N 1.678 121.291 119.300 0.522 0.000 2.652 130 C HA 0.731 4.279 4.460 -1.519 0.000 0.412 130 C C 0.760 175.959 174.990 0.349 0.000 1.294 130 C CA 0.757 60.001 59.018 0.376 0.000 2.127 130 C CB -1.018 26.901 27.740 0.297 0.000 2.691 130 C HN 0.969 nan 8.230 nan 0.000 0.615 131 A N 6.517 129.447 122.820 0.185 0.000 3.399 131 A HA 0.475 3.884 4.320 -1.519 0.000 0.262 131 A C -2.844 174.749 177.584 0.014 0.000 1.145 131 A CA -0.596 51.523 52.037 0.136 0.000 0.916 131 A CB 0.198 19.306 19.000 0.180 0.000 1.360 131 A HN 0.736 nan 8.150 nan 0.000 0.628 132 P HA 0.233 nan 4.420 nan 0.000 0.280 132 P C -0.143 177.098 177.300 -0.099 0.000 1.244 132 P CA -0.048 62.967 63.100 -0.142 0.000 0.784 132 P CB 0.798 32.305 31.700 -0.321 0.000 0.913 133 E N 1.667 121.836 120.200 -0.051 0.000 2.465 133 E HA 0.172 3.610 4.350 -1.519 0.000 0.260 133 E C 1.175 177.761 176.600 -0.024 0.000 0.980 133 E CA 0.942 57.329 56.400 -0.022 0.000 0.927 133 E CB -0.422 29.270 29.700 -0.012 0.000 0.934 133 E HN 0.795 nan 8.360 nan 0.000 0.459 134 G N 4.271 113.071 108.800 0.001 0.000 2.212 134 G HA2 -0.237 2.812 3.960 -1.519 0.000 0.266 134 G HA3 -0.237 2.812 3.960 -1.519 0.000 0.266 134 G C 0.512 175.441 174.900 0.047 0.000 0.978 134 G CA 0.669 45.779 45.100 0.017 0.000 0.632 134 G HN 0.506 nan 8.290 nan 0.000 0.537 135 M N 0.271 119.889 119.600 0.030 0.000 2.625 135 M HA 0.362 3.931 4.480 -1.519 0.000 0.396 135 M C 1.724 178.087 176.300 0.106 0.000 1.174 135 M CA -0.080 55.286 55.300 0.110 0.000 0.898 135 M CB -0.148 32.462 32.600 0.018 0.000 1.450 135 M HN 0.026 nan 8.290 nan 0.000 0.522 136 V N 2.269 122.231 119.914 0.080 0.000 2.237 136 V HA -0.129 3.080 4.120 -1.519 0.000 0.245 136 V C -0.294 175.887 176.094 0.146 0.000 1.046 136 V CA 2.165 64.517 62.300 0.088 0.000 1.007 136 V CB -1.814 30.062 31.823 0.088 0.000 0.638 136 V HN 0.231 nan 8.190 nan 0.000 0.445 137 P HA -0.186 nan 4.420 nan 0.000 0.216 137 P C 1.382 178.830 177.300 0.247 0.000 1.150 137 P CA 1.545 64.725 63.100 0.133 0.000 0.837 137 P CB -0.179 31.568 31.700 0.079 0.000 0.786 138 W N 0.811 122.193 121.300 0.137 0.000 2.355 138 W HA -0.162 3.585 4.660 -1.521 0.000 0.309 138 W C 2.402 179.054 176.519 0.222 0.000 1.206 138 W CA 1.580 59.038 57.345 0.188 0.000 1.284 138 W CB -1.410 28.237 29.460 0.311 0.000 1.145 138 W HN 0.132 nan 8.180 nan 0.000 0.502 139 H N -1.321 117.747 119.070 -0.003 0.000 2.389 139 H HA -0.137 3.507 4.556 -1.520 0.000 0.299 139 H C 2.159 177.457 175.328 -0.051 0.000 1.081 139 H CA 1.833 57.782 56.048 -0.164 0.000 1.345 139 H CB -0.287 29.447 29.762 -0.047 0.000 1.393 139 H HN -0.003 nan 8.280 nan 0.000 0.520 140 V N 1.179 121.189 119.914 0.160 0.000 2.270 140 V HA -0.209 3.000 4.120 -1.519 0.000 0.245 140 V C 2.803 178.985 176.094 0.147 0.000 1.043 140 V CA 1.692 64.061 62.300 0.115 0.000 1.014 140 V CB -0.513 31.309 31.823 -0.002 0.000 0.645 140 V HN 0.403 nan 8.190 nan 0.000 0.447 141 V N -2.361 117.652 119.914 0.165 0.000 3.141 141 V HA -0.047 3.162 4.120 -1.519 0.000 0.265 141 V C 1.912 178.121 176.094 0.192 0.000 1.126 141 V CA 1.917 64.361 62.300 0.241 0.000 1.141 141 V CB -0.364 31.653 31.823 0.324 0.000 0.743 141 V HN 0.452 nan 8.190 nan 0.000 0.492 142 S N 0.499 116.232 115.700 0.055 0.000 2.603 142 S HA 0.448 4.007 4.470 -1.519 0.000 0.220 142 S C 1.520 176.038 174.600 -0.137 0.000 0.967 142 S CA 0.863 59.015 58.200 -0.079 0.000 0.920 142 S CB 0.394 63.405 63.200 -0.314 0.000 0.773 142 S HN 1.259 nan 8.310 nan 0.000 0.529 143 G N 0.943 109.708 108.800 -0.058 0.000 2.273 143 G HA2 -0.145 2.904 3.960 -1.519 0.000 0.162 143 G HA3 -0.145 2.904 3.960 -1.519 0.000 0.162 143 G C -0.097 174.808 174.900 0.008 0.000 1.006 143 G CA -0.665 44.330 45.100 -0.176 0.000 0.704 143 G HN 0.433 nan 8.290 nan 0.000 0.487 144 Q N 1.619 121.459 119.800 0.067 0.000 2.844 144 Q HA 0.492 3.921 4.340 -1.519 0.000 0.235 144 Q C 0.044 176.288 176.000 0.407 0.000 1.336 144 Q CA 0.554 56.449 55.803 0.153 0.000 1.026 144 Q CB 0.366 29.063 28.738 -0.068 0.000 1.513 144 Q HN 0.672 nan 8.270 nan 0.000 0.577 145 S N -1.007 114.905 115.700 0.353 0.000 2.547 145 S HA 0.900 4.459 4.470 -1.519 0.000 0.270 145 S C -0.416 174.033 174.600 -0.251 0.000 1.150 145 S CA -0.439 57.770 58.200 0.016 0.000 0.850 145 S CB 2.139 65.328 63.200 -0.019 0.000 1.118 145 S HN 0.416 nan 8.310 nan 0.000 0.461 146 G N 0.251 108.479 108.800 -0.954 0.000 2.634 146 G HA2 0.680 3.729 3.960 -1.519 0.000 0.309 146 G HA3 0.680 3.729 3.960 -1.519 0.000 0.309 146 G C -1.550 172.827 174.900 -0.871 0.000 1.299 146 G CA -0.556 44.019 45.100 -0.875 0.000 0.798 146 G HN 0.894 nan 8.290 nan 0.000 0.490 147 T N 0.384 114.750 114.554 -0.313 0.000 2.841 147 T HA 0.534 3.973 4.350 -1.519 0.000 0.283 147 T C -1.089 173.744 174.700 0.222 0.000 1.000 147 T CA -0.258 61.819 62.100 -0.037 0.000 0.977 147 T CB 1.712 70.560 68.868 -0.034 0.000 0.979 147 T HN 0.585 nan 8.240 nan 0.000 0.446 148 L N 4.068 125.465 121.223 0.290 0.000 2.265 148 L HA 0.672 4.101 4.340 -1.519 0.000 0.289 148 L C -0.452 176.548 176.870 0.216 0.000 1.033 148 L CA -0.473 54.525 54.840 0.263 0.000 0.814 148 L CB 0.873 43.156 42.059 0.375 0.000 1.203 148 L HN 0.724 nan 8.230 nan 0.000 0.423 149 M N 5.894 125.561 119.600 0.111 0.000 2.129 149 M HA 0.497 4.066 4.480 -1.519 0.000 0.348 149 M C -1.441 174.911 176.300 0.087 0.000 1.116 149 M CA -0.552 54.804 55.300 0.094 0.000 1.022 149 M CB 1.045 33.653 32.600 0.013 0.000 1.599 149 M HN 0.427 nan 8.290 nan 0.000 0.449 150 V N 7.212 127.232 119.914 0.175 0.000 2.311 150 V HA 0.342 3.551 4.120 -1.519 0.000 0.275 150 V C -0.117 176.088 176.094 0.186 0.000 1.022 150 V CA -0.636 61.746 62.300 0.136 0.000 0.830 150 V CB 0.754 32.683 31.823 0.178 0.000 1.012 150 V HN 0.816 nan 8.190 nan 0.000 0.452 151 L N 7.266 128.518 121.223 0.049 0.000 2.371 151 L HA 0.422 3.851 4.340 -1.519 0.000 0.272 151 L C -2.139 174.798 176.870 0.113 0.000 1.124 151 L CA -1.706 53.165 54.840 0.051 0.000 0.816 151 L CB 1.180 43.194 42.059 -0.075 0.000 1.129 151 L HN 0.375 nan 8.230 nan 0.000 0.448 152 P HA 0.105 nan 4.420 nan 0.000 0.269 152 P C 0.076 177.448 177.300 0.121 0.000 1.209 152 P CA -0.270 62.883 63.100 0.088 0.000 0.776 152 P CB 0.538 32.258 31.700 0.033 0.000 0.876 153 R N 1.285 121.845 120.500 0.100 0.000 2.120 153 R HA -0.150 3.279 4.340 -1.519 0.000 0.234 153 R C 0.692 176.998 176.300 0.010 0.000 1.123 153 R CA 1.424 57.557 56.100 0.056 0.000 0.975 153 R CB -0.377 29.921 30.300 -0.002 0.000 0.866 153 R HN 0.528 nan 8.270 nan 0.000 0.446 154 D N -0.236 120.169 120.400 0.008 0.000 2.395 154 D HA 0.153 3.882 4.640 -1.519 0.000 0.226 154 D C 0.135 176.424 176.300 -0.019 0.000 1.146 154 D CA 0.433 54.425 54.000 -0.013 0.000 0.830 154 D CB 0.200 40.991 40.800 -0.016 0.000 0.958 154 D HN 0.339 nan 8.370 nan 0.000 0.501 155 G N -0.025 108.769 108.800 -0.009 0.000 2.828 155 G HA2 -0.237 2.811 3.960 -1.519 0.000 0.463 155 G HA3 -0.237 2.811 3.960 -1.519 0.000 0.463 155 G C -0.318 174.521 174.900 -0.101 0.000 1.394 155 G CA -0.479 44.592 45.100 -0.049 0.000 0.862 155 G HN 0.264 nan 8.290 nan 0.000 0.540 156 L N 0.445 121.573 121.223 -0.158 0.000 2.439 156 L HA 0.467 3.896 4.340 -1.519 0.000 0.269 156 L C 0.641 177.478 176.870 -0.055 0.000 1.179 156 L CA -0.165 54.555 54.840 -0.200 0.000 0.828 156 L CB 0.542 42.454 42.059 -0.244 0.000 1.106 156 L HN 0.466 nan 8.230 nan 0.000 0.467 157 K N 1.377 121.784 120.400 0.011 0.000 2.464 157 K HA 0.315 3.724 4.320 -1.519 0.000 0.253 157 K C -1.046 175.503 176.600 -0.086 0.000 0.933 157 K CA -0.861 55.410 56.287 -0.026 0.000 0.801 157 K CB 2.231 34.720 32.500 -0.017 0.000 1.271 157 K HN 0.594 nan 8.250 nan 0.000 0.430 158 D N 1.197 121.411 120.400 -0.310 0.000 2.414 158 D HA 0.157 3.886 4.640 -1.519 0.000 0.251 158 D C -1.684 174.391 176.300 -0.376 0.000 1.252 158 D CA -1.488 52.123 54.000 -0.649 0.000 0.999 158 D CB 0.262 40.478 40.800 -0.974 0.000 1.093 158 D HN 0.074 nan 8.370 nan 0.000 0.515 159 P HA -0.063 nan 4.420 nan 0.000 0.221 159 P C 0.357 177.609 177.300 -0.081 0.000 1.145 159 P CA 1.177 64.186 63.100 -0.150 0.000 0.795 159 P CB 0.171 31.828 31.700 -0.072 0.000 0.775 160 E N -1.800 118.344 120.200 -0.094 0.000 2.474 160 E HA 0.281 3.720 4.350 -1.519 0.000 0.195 160 E C 1.370 177.941 176.600 -0.048 0.000 1.039 160 E CA 0.491 56.862 56.400 -0.048 0.000 0.881 160 E CB -0.649 29.034 29.700 -0.029 0.000 0.970 160 E HN 0.125 nan 8.360 nan 0.000 0.486 161 G N 1.056 109.815 108.800 -0.069 0.000 2.159 161 G HA2 -0.344 2.705 3.960 -1.519 0.000 0.256 161 G HA3 -0.344 2.705 3.960 -1.519 0.000 0.256 161 G C 0.093 174.959 174.900 -0.058 0.000 0.977 161 G CA 0.183 45.253 45.100 -0.051 0.000 0.652 161 G HN 0.233 nan 8.290 nan 0.000 0.531 162 K N 1.439 121.792 120.400 -0.079 0.000 2.237 162 K HA 0.427 3.836 4.320 -1.519 0.000 0.270 162 K C -2.101 174.454 176.600 -0.075 0.000 1.015 162 K CA -1.381 54.867 56.287 -0.066 0.000 0.949 162 K CB 0.932 33.399 32.500 -0.056 0.000 0.976 162 K HN 0.115 nan 8.250 nan 0.000 0.472 163 P HA 0.127 nan 4.420 nan 0.000 0.275 163 P C -0.885 176.411 177.300 -0.006 0.000 1.227 163 P CA 0.063 63.145 63.100 -0.030 0.000 0.781 163 P CB 0.676 32.362 31.700 -0.023 0.000 0.906 164 L N 3.553 124.780 121.223 0.007 0.000 2.370 164 L HA 0.559 3.988 4.340 -1.519 0.000 0.266 164 L C 0.454 177.390 176.870 0.110 0.000 1.002 164 L CA -0.807 54.068 54.840 0.058 0.000 0.818 164 L CB 1.994 44.064 42.059 0.017 0.000 1.325 164 L HN 0.603 nan 8.230 nan 0.000 0.418 165 H N 0.692 119.765 119.070 0.005 0.000 2.985 165 H HA 0.490 4.135 4.556 -1.517 0.000 0.360 165 H C -1.901 173.454 175.328 0.046 0.000 1.221 165 H CA -0.838 55.170 56.048 -0.068 0.000 1.121 165 H CB 1.759 31.444 29.762 -0.129 0.000 1.854 165 H HN 0.502 nan 8.280 nan 0.000 0.551 166 Y N -0.541 119.702 120.300 -0.096 0.000 2.485 166 Y HA 0.423 4.063 4.550 -1.516 0.000 0.345 166 Y C 0.044 175.949 175.900 0.009 0.000 0.998 166 Y CA -1.115 56.903 58.100 -0.136 0.000 1.059 166 Y CB 1.243 39.663 38.460 -0.066 0.000 1.234 166 Y HN 0.445 nan 8.280 nan 0.000 0.461 167 D N 1.209 121.682 120.400 0.121 0.000 2.301 167 D HA 0.042 3.770 4.640 -1.519 0.000 0.206 167 D C 0.077 176.419 176.300 0.070 0.000 0.979 167 D CA 0.724 54.779 54.000 0.092 0.000 0.874 167 D CB 0.476 41.334 40.800 0.097 0.000 0.968 167 D HN 0.744 nan 8.370 nan 0.000 0.510 168 R N -0.432 120.130 120.500 0.104 0.000 2.707 168 R HA 0.738 4.166 4.340 -1.519 0.000 0.272 168 R C -1.565 174.701 176.300 -0.058 0.000 1.011 168 R CA -0.992 55.101 56.100 -0.012 0.000 0.893 168 R CB 1.711 31.902 30.300 -0.181 0.000 1.233 168 R HN -0.156 nan 8.270 nan 0.000 0.464 169 A N 1.941 124.656 122.820 -0.175 0.000 2.342 169 A HA 0.722 4.131 4.320 -1.519 0.000 0.323 169 A C -1.680 175.696 177.584 -0.346 0.000 1.125 169 A CA -0.655 51.233 52.037 -0.250 0.000 0.785 169 A CB 0.949 19.846 19.000 -0.172 0.000 1.221 169 A HN 0.575 nan 8.150 nan 0.000 0.463 170 Y N -0.120 120.158 120.300 -0.037 0.000 2.485 170 Y HA 0.663 4.300 4.550 -1.520 0.000 0.345 170 Y C 0.583 176.448 175.900 -0.057 0.000 0.998 170 Y CA -0.557 57.523 58.100 -0.032 0.000 1.059 170 Y CB 2.591 41.026 38.460 -0.043 0.000 1.234 170 Y HN 0.578 nan 8.280 nan 0.000 0.461 171 T N 4.234 118.871 114.554 0.139 0.000 2.809 171 T HA 0.710 4.149 4.350 -1.519 0.000 0.284 171 T C -1.208 173.478 174.700 -0.023 0.000 0.992 171 T CA -0.386 61.735 62.100 0.034 0.000 0.957 171 T CB -0.112 68.774 68.868 0.030 0.000 0.942 171 T HN 0.403 nan 8.240 nan 0.000 0.439 172 I N 4.321 124.810 120.570 -0.134 0.000 2.389 172 I HA 0.555 3.814 4.170 -1.519 0.000 0.288 172 I C 0.678 176.555 176.117 -0.401 0.000 0.999 172 I CA -0.406 60.713 61.300 -0.301 0.000 1.129 172 I CB 2.039 39.738 38.000 -0.501 0.000 1.288 172 I HN 0.713 nan 8.210 nan 0.000 0.444 173 G N 4.317 112.974 108.800 -0.238 0.000 2.368 173 G HA2 0.546 3.595 3.960 -1.519 0.000 0.320 173 G HA3 0.546 3.595 3.960 -1.519 0.000 0.320 173 G C -1.014 173.741 174.900 -0.242 0.000 1.158 173 G CA -0.393 44.553 45.100 -0.257 0.000 0.912 173 G HN 0.591 nan 8.290 nan 0.000 0.456 174 E N 1.887 121.833 120.200 -0.423 0.000 2.166 174 E HA 0.535 3.973 4.350 -1.519 0.000 0.275 174 E C -1.323 175.027 176.600 -0.417 0.000 0.941 174 E CA -0.712 55.624 56.400 -0.107 0.000 0.784 174 E CB 0.978 30.753 29.700 0.126 0.000 1.115 174 E HN 0.263 nan 8.360 nan 0.000 0.399 175 F N 4.009 124.001 119.950 0.070 0.000 2.445 175 F HA 0.169 3.790 4.527 -1.510 0.000 0.348 175 F C -0.309 175.495 175.800 0.008 0.000 1.125 175 F CA -1.139 56.880 58.000 0.031 0.000 0.983 175 F CB 1.200 40.207 39.000 0.011 0.000 1.198 175 F HN 0.355 nan 8.300 nan 0.000 0.436 176 D N 4.947 125.415 120.400 0.113 0.000 2.339 176 D HA 0.229 3.958 4.640 -1.519 0.000 0.256 176 D C -0.419 175.842 176.300 -0.065 0.000 1.214 176 D CA 0.051 54.047 54.000 -0.006 0.000 0.877 176 D CB 1.192 42.007 40.800 0.024 0.000 1.111 176 D HN 0.388 nan 8.370 nan 0.000 0.478 177 L N 1.770 122.861 121.223 -0.221 0.000 2.331 177 L HA 0.348 3.777 4.340 -1.519 0.000 0.275 177 L C -0.649 175.946 176.870 -0.459 0.000 1.022 177 L CA -1.208 53.528 54.840 -0.173 0.000 0.812 177 L CB 1.116 43.122 42.059 -0.089 0.000 1.257 177 L HN 0.335 nan 8.230 nan 0.000 0.435 178 Y N 2.641 122.997 120.300 0.093 0.000 2.837 178 Y HA 0.373 4.008 4.550 -1.524 0.000 0.356 178 Y C -0.192 175.775 175.900 0.113 0.000 1.035 178 Y CA -0.736 57.426 58.100 0.104 0.000 1.165 178 Y CB 0.463 38.977 38.460 0.089 0.000 1.147 178 Y HN 0.260 nan 8.280 nan 0.000 0.628 179 I N 4.226 124.901 120.570 0.174 0.000 2.337 179 I HA 0.276 3.535 4.170 -1.519 0.000 0.291 179 I C -2.293 174.021 176.117 0.328 0.000 1.046 179 I CA -2.984 58.422 61.300 0.176 0.000 1.324 179 I CB 0.616 38.566 38.000 -0.083 0.000 1.409 179 I HN 0.216 nan 8.210 nan 0.000 0.494 180 P HA 0.268 nan 4.420 nan 0.000 0.272 180 P C -0.617 176.850 177.300 0.279 0.000 1.230 180 P CA -0.355 62.914 63.100 0.282 0.000 0.788 180 P CB 0.873 32.744 31.700 0.284 0.000 0.949 181 K N 0.355 120.842 120.400 0.146 0.000 2.328 181 K HA 0.659 4.068 4.320 -1.519 0.000 0.246 181 K C 0.345 176.949 176.600 0.008 0.000 0.955 181 K CA -0.842 55.460 56.287 0.025 0.000 0.817 181 K CB 1.874 34.317 32.500 -0.094 0.000 1.208 181 K HN 0.538 nan 8.250 nan 0.000 0.432 182 G N 0.688 109.472 108.800 -0.028 0.000 2.537 182 G HA2 0.221 3.270 3.960 -1.519 0.000 0.297 182 G HA3 0.221 3.270 3.960 -1.519 0.000 0.297 182 G C -1.649 173.232 174.900 -0.032 0.000 1.310 182 G CA -1.095 43.991 45.100 -0.024 0.000 1.027 182 G HN 0.369 nan 8.290 nan 0.000 0.505 183 P HA -0.033 nan 4.420 nan 0.000 0.223 183 P C 0.738 178.018 177.300 -0.033 0.000 1.151 183 P CA 1.140 64.226 63.100 -0.025 0.000 0.787 183 P CB 0.102 31.792 31.700 -0.016 0.000 0.788 184 D N -1.065 119.311 120.400 -0.039 0.000 2.349 184 D HA 0.066 3.794 4.640 -1.519 0.000 0.224 184 D C 1.466 177.727 176.300 -0.065 0.000 1.029 184 D CA 0.589 54.563 54.000 -0.045 0.000 0.879 184 D CB -1.052 39.724 40.800 -0.039 0.000 0.906 184 D HN 0.236 nan 8.370 nan 0.000 0.528 185 G N -0.032 108.719 108.800 -0.082 0.000 2.162 185 G HA2 -0.328 2.720 3.960 -1.519 0.000 0.260 185 G HA3 -0.328 2.720 3.960 -1.519 0.000 0.260 185 G C 0.120 174.901 174.900 -0.198 0.000 0.976 185 G CA 0.366 45.391 45.100 -0.125 0.000 0.655 185 G HN 0.501 nan 8.290 nan 0.000 0.533 186 K N -0.460 119.843 120.400 -0.161 0.000 2.098 186 K HA 0.554 3.962 4.320 -1.519 0.000 0.258 186 K C -0.099 176.398 176.600 -0.172 0.000 0.973 186 K CA -0.956 55.224 56.287 -0.178 0.000 0.898 186 K CB 0.893 33.350 32.500 -0.073 0.000 1.057 186 K HN 0.107 nan 8.250 nan 0.000 0.447 187 Y N 1.760 122.064 120.300 0.008 0.000 2.597 187 Y HA -0.013 3.626 4.550 -1.519 0.000 0.336 187 Y C 0.734 176.606 175.900 -0.047 0.000 1.216 187 Y CA 0.298 58.405 58.100 0.012 0.000 1.463 187 Y CB 0.316 38.807 38.460 0.052 0.000 1.303 187 Y HN 0.235 nan 8.280 nan 0.000 0.576 188 K N 2.198 122.649 120.400 0.085 0.000 2.218 188 K HA 0.137 3.546 4.320 -1.519 0.000 0.276 188 K C -0.810 175.623 176.600 -0.279 0.000 1.022 188 K CA -0.637 55.541 56.287 -0.181 0.000 0.946 188 K CB 0.625 32.915 32.500 -0.350 0.000 1.000 188 K HN 0.542 nan 8.250 nan 0.000 0.468 189 D N 1.957 122.148 120.400 -0.348 0.000 2.308 189 D HA 0.220 3.949 4.640 -1.519 0.000 0.242 189 D C -1.418 174.673 176.300 -0.348 0.000 1.059 189 D CA -0.416 53.444 54.000 -0.233 0.000 0.830 189 D CB 0.634 41.377 40.800 -0.094 0.000 1.161 189 D HN 0.248 nan 8.370 nan 0.000 0.494 190 Y N 1.057 121.383 120.300 0.043 0.000 2.409 190 Y HA 0.497 4.136 4.550 -1.519 0.000 0.339 190 Y C 1.168 177.092 175.900 0.040 0.000 1.033 190 Y CA -0.903 57.226 58.100 0.048 0.000 1.094 190 Y CB 2.243 40.743 38.460 0.066 0.000 1.210 190 Y HN 0.473 nan 8.280 nan 0.000 0.456 191 A N 1.250 124.184 122.820 0.191 0.000 1.970 191 A HA 0.079 3.488 4.320 -1.519 0.000 0.216 191 A C 0.880 178.531 177.584 0.111 0.000 1.170 191 A CA 1.511 53.616 52.037 0.114 0.000 0.645 191 A CB -0.446 18.603 19.000 0.083 0.000 0.816 191 A HN 0.700 nan 8.150 nan 0.000 0.447 192 T N -4.747 109.889 114.554 0.137 0.000 2.906 192 T HA 0.486 3.924 4.350 -1.519 0.000 0.295 192 T C 0.637 175.410 174.700 0.121 0.000 1.075 192 T CA -0.232 61.931 62.100 0.105 0.000 1.005 192 T CB 1.135 70.053 68.868 0.082 0.000 1.136 192 T HN 0.112 nan 8.240 nan 0.000 0.498 193 L N 1.898 123.185 121.223 0.107 0.000 2.012 193 L HA 0.117 3.546 4.340 -1.519 0.000 0.210 193 L C 2.755 179.774 176.870 0.249 0.000 1.073 193 L CA 2.672 57.604 54.840 0.153 0.000 0.748 193 L CB -1.412 40.694 42.059 0.078 0.000 0.891 193 L HN 0.956 nan 8.230 nan 0.000 0.431 194 A N -0.976 121.955 122.820 0.184 0.000 1.933 194 A HA -0.233 3.176 4.320 -1.519 0.000 0.218 194 A C 2.161 179.771 177.584 0.043 0.000 1.175 194 A CA 1.822 53.947 52.037 0.146 0.000 0.628 194 A CB -0.651 18.396 19.000 0.079 0.000 0.814 194 A HN 0.639 nan 8.150 nan 0.000 0.444 195 E N 0.138 120.353 120.200 0.025 0.000 2.268 195 E HA -0.109 3.330 4.350 -1.519 0.000 0.195 195 E C 2.106 178.514 176.600 -0.320 0.000 0.995 195 E CA 1.018 57.402 56.400 -0.026 0.000 0.836 195 E CB -0.096 29.671 29.700 0.112 0.000 0.763 195 E HN 0.816 nan 8.360 nan 0.000 0.491 196 S N -0.277 115.122 115.700 -0.500 0.000 2.489 196 S HA -0.136 3.423 4.470 -1.519 0.000 0.228 196 S C 1.822 176.112 174.600 -0.517 0.000 0.995 196 S CA 0.099 57.698 58.200 -1.001 0.000 0.934 196 S CB -0.264 62.612 63.200 -0.540 0.000 0.771 196 S HN 0.371 nan 8.310 nan 0.000 0.522 197 Y N 2.979 122.965 120.300 -0.522 0.000 2.089 197 Y HA 0.055 3.693 4.550 -1.519 0.000 0.282 197 Y C 2.506 178.071 175.900 -0.558 0.000 1.139 197 Y CA 1.492 59.100 58.100 -0.819 0.000 1.123 197 Y CB -1.156 36.715 38.460 -0.983 0.000 0.980 197 Y HN 0.252 nan 8.280 nan 0.000 0.493 198 G N -0.117 108.407 108.800 -0.459 0.000 2.446 198 G HA2 -0.303 2.746 3.960 -1.519 0.000 0.217 198 G HA3 -0.303 2.746 3.960 -1.519 0.000 0.217 198 G C 1.331 176.035 174.900 -0.327 0.000 1.168 198 G CA 1.297 46.156 45.100 -0.402 0.000 0.771 198 G HN 0.437 nan 8.290 nan 0.000 0.551 199 D N -0.031 120.240 120.400 -0.215 0.000 2.144 199 D HA -0.051 3.677 4.640 -1.519 0.000 0.199 199 D C 2.734 178.968 176.300 -0.110 0.000 0.984 199 D CA 1.353 55.300 54.000 -0.088 0.000 0.834 199 D CB -0.567 40.277 40.800 0.073 0.000 0.955 199 D HN 0.225 nan 8.370 nan 0.000 0.465 200 T N 0.366 114.797 114.554 -0.204 0.000 2.777 200 T HA -0.078 3.361 4.350 -1.519 0.000 0.266 200 T C 2.215 176.791 174.700 -0.207 0.000 1.040 200 T CA 0.570 62.591 62.100 -0.132 0.000 1.141 200 T CB -0.228 68.572 68.868 -0.114 0.000 0.868 200 T HN -0.030 nan 8.240 nan 0.000 0.444 201 V N 1.787 121.446 119.914 -0.426 0.000 2.407 201 V HA -0.177 3.032 4.120 -1.519 0.000 0.248 201 V C 2.761 178.719 176.094 -0.228 0.000 1.055 201 V CA 1.462 63.525 62.300 -0.395 0.000 1.049 201 V CB -0.558 30.909 31.823 -0.593 0.000 0.662 201 V HN 0.459 nan 8.190 nan 0.000 0.455 202 Q N -0.405 119.287 119.800 -0.179 0.000 2.084 202 Q HA -0.141 3.288 4.340 -1.519 0.000 0.202 202 Q C 2.406 178.381 176.000 -0.041 0.000 0.978 202 Q CA 1.632 57.379 55.803 -0.094 0.000 0.844 202 Q CB -0.584 28.116 28.738 -0.065 0.000 0.898 202 Q HN 0.584 nan 8.270 nan 0.000 0.426 203 V N 1.111 121.023 119.914 -0.002 0.000 2.307 203 V HA -0.270 2.939 4.120 -1.519 0.000 0.245 203 V C 2.418 178.554 176.094 0.070 0.000 1.045 203 V CA 1.661 64.016 62.300 0.092 0.000 1.024 203 V CB -0.612 31.328 31.823 0.195 0.000 0.651 203 V HN 0.302 nan 8.190 nan 0.000 0.449 204 M N -0.494 119.039 119.600 -0.112 0.000 2.106 204 M HA -0.248 3.321 4.480 -1.519 0.000 0.259 204 M C 2.380 178.535 176.300 -0.243 0.000 1.068 204 M CA 1.998 57.032 55.300 -0.443 0.000 1.100 204 M CB -0.517 31.819 32.600 -0.440 0.000 1.351 204 M HN 0.181 nan 8.290 nan 0.000 0.404 205 R N -0.345 120.075 120.500 -0.133 0.000 2.237 205 R HA -0.089 3.340 4.340 -1.519 0.000 0.219 205 R C 2.168 178.452 176.300 -0.027 0.000 1.080 205 R CA 1.678 57.730 56.100 -0.079 0.000 0.995 205 R CB -0.632 29.626 30.300 -0.069 0.000 0.875 205 R HN 0.554 nan 8.270 nan 0.000 0.462 206 T N -1.496 113.063 114.554 0.008 0.000 3.072 206 T HA 0.024 3.463 4.350 -1.519 0.000 0.266 206 T C 1.169 175.913 174.700 0.073 0.000 1.127 206 T CA 0.444 62.572 62.100 0.046 0.000 1.107 206 T CB -0.207 68.705 68.868 0.073 0.000 0.910 206 T HN 0.311 nan 8.240 nan 0.000 0.513 207 L N -0.069 121.204 121.223 0.084 0.000 4.367 207 L HA -0.148 3.281 4.340 -1.519 0.000 0.424 207 L C -0.330 176.678 176.870 0.230 0.000 1.152 207 L CA 0.701 55.624 54.840 0.138 0.000 0.974 207 L CB -2.914 39.191 42.059 0.077 0.000 2.012 207 L HN 0.358 nan 8.230 nan 0.000 0.922 208 T N 0.746 115.455 114.554 0.258 0.000 2.821 208 T HA 0.487 3.926 4.350 -1.519 0.000 0.307 208 T C -2.187 172.599 174.700 0.144 0.000 1.034 208 T CA -1.151 61.054 62.100 0.176 0.000 0.953 208 T CB 1.595 70.528 68.868 0.108 0.000 0.968 208 T HN -0.090 nan 8.240 nan 0.000 0.462 209 P HA 0.157 nan 4.420 nan 0.000 0.271 209 P C 0.852 178.047 177.300 -0.175 0.000 1.216 209 P CA -0.315 62.514 63.100 -0.452 0.000 0.776 209 P CB 0.746 32.181 31.700 -0.441 0.000 0.881 210 S N 1.170 116.800 115.700 -0.117 0.000 2.414 210 S HA -0.018 3.541 4.470 -1.519 0.000 0.227 210 S C 0.520 175.011 174.600 -0.182 0.000 1.022 210 S CA 0.623 58.830 58.200 0.012 0.000 0.958 210 S CB -0.590 62.745 63.200 0.225 0.000 0.797 210 S HN 0.556 nan 8.310 nan 0.000 0.493 211 H N -0.468 118.493 119.070 -0.182 0.000 2.930 211 H HA 0.566 4.210 4.556 -1.520 0.000 0.371 211 H C -1.457 173.775 175.328 -0.159 0.000 1.169 211 H CA -0.959 54.993 56.048 -0.160 0.000 1.157 211 H CB 1.765 31.421 29.762 -0.176 0.000 1.789 211 H HN 0.138 nan 8.280 nan 0.000 0.547 212 I N 2.861 123.422 120.570 -0.016 0.000 2.468 212 I HA 0.257 3.516 4.170 -1.519 0.000 0.284 212 I C -0.270 175.821 176.117 -0.043 0.000 1.038 212 I CA -0.978 60.305 61.300 -0.028 0.000 1.083 212 I CB 1.903 39.866 38.000 -0.061 0.000 1.223 212 I HN 0.234 nan 8.210 nan 0.000 0.443 213 V N 2.021 121.964 119.914 0.048 0.000 2.823 213 V HA 0.613 3.822 4.120 -1.519 0.000 0.312 213 V C -0.822 175.429 176.094 0.261 0.000 1.072 213 V CA -0.715 61.609 62.300 0.041 0.000 0.937 213 V CB 2.186 34.033 31.823 0.041 0.000 1.013 213 V HN 0.340 nan 8.190 nan 0.000 0.430 214 F N 2.824 122.794 119.950 0.033 0.000 2.410 214 F HA 0.522 4.134 4.527 -1.526 0.000 0.348 214 F C 1.111 176.952 175.800 0.069 0.000 1.106 214 F CA -0.745 57.283 58.000 0.046 0.000 1.163 214 F CB 0.203 39.203 39.000 0.001 0.000 1.129 214 F HN 0.840 nan 8.300 nan 0.000 0.516 215 N N 1.711 120.597 118.700 0.309 0.000 2.721 215 N HA -0.185 3.644 4.740 -1.519 0.000 0.249 215 N C 0.938 176.479 175.510 0.051 0.000 1.072 215 N CA 1.354 54.502 53.050 0.163 0.000 0.710 215 N CB -1.219 37.334 38.487 0.110 0.000 0.993 215 N HN 1.065 nan 8.380 nan 0.000 0.547 216 G N -3.763 105.037 108.800 -0.001 0.000 2.232 216 G HA2 0.149 3.197 3.960 -1.519 0.000 0.226 216 G HA3 0.149 3.197 3.960 -1.519 0.000 0.226 216 G C 0.093 174.941 174.900 -0.085 0.000 0.996 216 G CA 0.736 45.762 45.100 -0.123 0.000 0.626 216 G HN 1.216 nan 8.290 nan 0.000 0.509 217 K N -0.487 119.894 120.400 -0.031 0.000 2.587 217 K HA 0.822 4.230 4.320 -1.519 0.000 0.276 217 K C -0.143 176.438 176.600 -0.031 0.000 0.956 217 K CA 0.008 56.269 56.287 -0.044 0.000 0.857 217 K CB 1.145 nan 32.500 nan 0.000 1.431 217 K HN 1.395 nan 8.250 nan 0.000 0.420 218 V N 1.861 121.752 119.914 -0.039 0.000 2.557 218 V HA 0.386 3.595 4.120 -1.519 0.000 0.301 218 V C 1.849 177.906 176.094 -0.062 0.000 1.026 218 V CA 1.860 64.126 62.300 -0.057 0.000 1.137 218 V CB 0.350 32.155 31.823 -0.030 0.000 0.917 218 V HN 2.154 nan 8.190 nan 0.000 0.484 219 G N 4.043 112.785 108.800 -0.097 0.000 2.148 219 G HA2 -0.237 2.812 3.960 -1.519 0.000 0.254 219 G HA3 -0.237 2.812 3.960 -1.519 0.000 0.254 219 G C 0.994 175.860 174.900 -0.055 0.000 0.981 219 G CA 0.465 45.508 45.100 -0.095 0.000 0.670 219 G HN 1.400 nan 8.290 nan 0.000 0.528 220 A N -0.541 122.265 122.820 -0.023 0.000 1.948 220 A HA 0.190 3.598 4.320 -1.519 0.000 0.220 220 A C 1.799 179.391 177.584 0.013 0.000 1.177 220 A CA 1.676 53.718 52.037 0.007 0.000 0.636 220 A CB -0.154 18.869 19.000 0.039 0.000 0.815 220 A HN 1.012 nan 8.150 nan 0.000 0.449 221 L N 0.942 122.175 121.223 0.016 0.000 3.096 221 L HA 0.243 3.672 4.340 -1.519 0.000 0.247 221 L C 0.207 177.062 176.870 -0.025 0.000 1.321 221 L CA -0.068 54.783 54.840 0.018 0.000 1.044 221 L CB -0.196 41.910 42.059 0.077 0.000 1.434 221 L HN 0.462 nan 8.230 nan 0.000 0.533 222 T N -4.444 110.086 114.554 -0.039 0.000 2.838 222 T HA 0.784 4.222 4.350 -1.519 0.000 0.292 222 T C 0.648 175.379 174.700 0.053 0.000 1.113 222 T CA 0.016 62.102 62.100 -0.024 0.000 1.008 222 T CB 2.398 71.160 68.868 -0.175 0.000 1.259 222 T HN 0.319 nan 8.240 nan 0.000 0.520 223 G N 1.214 110.083 108.800 0.116 0.000 2.634 223 G HA2 -0.102 2.947 3.960 -1.519 0.000 0.309 223 G HA3 -0.102 2.947 3.960 -1.519 0.000 0.309 223 G C 1.333 176.271 174.900 0.063 0.000 1.265 223 G CA 1.296 46.447 45.100 0.084 0.000 0.998 223 G HN 1.938 nan 8.290 nan 0.000 0.551 224 A N -0.363 122.484 122.820 0.045 0.000 2.076 224 A HA 0.011 3.420 4.320 -1.519 0.000 0.220 224 A C 1.855 179.461 177.584 0.037 0.000 1.160 224 A CA 2.199 54.259 52.037 0.038 0.000 0.653 224 A CB -0.307 18.712 19.000 0.032 0.000 0.801 224 A HN 0.620 nan 8.150 nan 0.000 0.455 225 N N -0.111 118.609 118.700 0.033 0.000 2.214 225 N HA 0.274 4.103 4.740 -1.519 0.000 0.214 225 N C 0.349 175.867 175.510 0.013 0.000 1.132 225 N CA 0.586 53.651 53.050 0.024 0.000 0.856 225 N CB 0.238 38.737 38.487 0.020 0.000 1.020 225 N HN 0.436 nan 8.380 nan 0.000 0.509 226 A N 1.016 123.856 122.820 0.032 0.000 2.520 226 A HA 0.184 3.593 4.320 -1.519 0.000 0.235 226 A C 0.742 178.296 177.584 -0.049 0.000 1.065 226 A CA -0.057 51.999 52.037 0.032 0.000 0.764 226 A CB 0.177 19.236 19.000 0.099 0.000 1.002 226 A HN 0.271 nan 8.150 nan 0.000 0.502 227 L N 1.164 122.298 121.223 -0.148 0.000 2.473 227 L HA 0.393 3.822 4.340 -1.519 0.000 0.268 227 L C 1.022 177.805 176.870 -0.145 0.000 1.215 227 L CA 0.111 54.719 54.840 -0.386 0.000 0.823 227 L CB 0.339 41.955 42.059 -0.739 0.000 1.099 227 L HN 0.915 nan 8.230 nan 0.000 0.483 228 T N -0.893 113.645 114.554 -0.026 0.000 2.906 228 T HA 0.875 4.314 4.350 -1.519 0.000 0.295 228 T C -0.584 174.191 174.700 0.126 0.000 1.061 228 T CA -0.485 61.648 62.100 0.054 0.000 1.000 228 T CB 2.378 71.293 68.868 0.078 0.000 1.103 228 T HN 0.881 nan 8.240 nan 0.000 0.486 229 A N 1.217 124.016 122.820 -0.035 0.000 2.515 229 A HA 0.983 4.392 4.320 -1.519 0.000 0.299 229 A C -0.780 176.742 177.584 -0.103 0.000 1.179 229 A CA -0.711 51.296 52.037 -0.049 0.000 0.656 229 A CB 1.073 20.002 19.000 -0.118 0.000 1.306 229 A HN 1.652 nan 8.150 nan 0.000 0.459 230 K N -0.756 119.618 120.400 -0.043 0.000 2.482 230 K HA 0.765 4.174 4.320 -1.519 0.000 0.257 230 K C -0.676 175.952 176.600 0.047 0.000 0.969 230 K CA -0.384 55.897 56.287 -0.010 0.000 0.842 230 K CB 0.750 33.265 32.500 0.026 0.000 1.359 230 K HN 1.386 nan 8.250 nan 0.000 0.441 231 V N 1.876 121.830 119.914 0.067 0.000 2.644 231 V HA 0.341 3.550 4.120 -1.519 0.000 0.305 231 V C 1.893 178.036 176.094 0.082 0.000 1.053 231 V CA 2.071 64.435 62.300 0.106 0.000 1.186 231 V CB -0.043 31.835 31.823 0.092 0.000 0.895 231 V HN 1.518 nan 8.190 nan 0.000 0.490 232 G N 3.546 112.392 108.800 0.076 0.000 2.217 232 G HA2 -0.232 2.817 3.960 -1.519 0.000 0.246 232 G HA3 -0.232 2.817 3.960 -1.519 0.000 0.246 232 G C 0.170 175.104 174.900 0.057 0.000 0.990 232 G CA 0.277 45.405 45.100 0.046 0.000 0.627 232 G HN 0.720 nan 8.290 nan 0.000 0.522 233 E N 0.966 121.223 120.200 0.096 0.000 2.301 233 E HA 0.559 3.998 4.350 -1.519 0.000 0.275 233 E C -0.339 176.309 176.600 0.080 0.000 1.030 233 E CA -0.118 56.346 56.400 0.106 0.000 0.852 233 E CB 0.645 30.426 29.700 0.136 0.000 1.060 233 E HN 0.108 nan 8.360 nan 0.000 0.401 234 T N 3.007 117.572 114.554 0.018 0.000 2.749 234 T HA 0.342 3.780 4.350 -1.519 0.000 0.287 234 T C -0.634 174.089 174.700 0.040 0.000 0.970 234 T CA -0.628 61.436 62.100 -0.061 0.000 0.980 234 T CB 0.966 69.693 68.868 -0.234 0.000 0.924 234 T HN 0.173 nan 8.240 nan 0.000 0.456 235 V N 4.290 124.249 119.914 0.074 0.000 2.547 235 V HA 0.504 3.713 4.120 -1.519 0.000 0.299 235 V C -0.193 175.936 176.094 0.058 0.000 1.040 235 V CA -1.015 61.356 62.300 0.119 0.000 0.913 235 V CB 1.726 33.712 31.823 0.273 0.000 0.992 235 V HN 0.696 nan 8.190 nan 0.000 0.449 236 L N 5.717 126.919 121.223 -0.035 0.000 2.272 236 L HA 0.561 3.990 4.340 -1.519 0.000 0.289 236 L C -0.725 176.111 176.870 -0.058 0.000 1.032 236 L CA 0.196 54.952 54.840 -0.140 0.000 0.810 236 L CB 0.841 42.549 42.059 -0.584 0.000 1.205 236 L HN 0.554 nan 8.230 nan 0.000 0.422 237 L N 7.114 128.349 121.223 0.019 0.000 2.295 237 L HA 0.474 3.903 4.340 -1.519 0.000 0.281 237 L C -0.489 176.446 176.870 0.108 0.000 1.018 237 L CA -0.363 54.504 54.840 0.044 0.000 0.841 237 L CB 1.059 43.111 42.059 -0.012 0.000 1.218 237 L HN 0.556 nan 8.230 nan 0.000 0.424 238 I N 2.441 123.049 120.570 0.062 0.000 2.371 238 I HA 0.213 3.472 4.170 -1.519 0.000 0.290 238 I C -0.257 175.915 176.117 0.091 0.000 1.028 238 I CA -0.215 61.128 61.300 0.071 0.000 1.345 238 I CB 0.792 38.795 38.000 0.005 0.000 1.407 238 I HN 0.550 nan 8.210 nan 0.000 0.501 239 H N 4.544 123.643 119.070 0.048 0.000 2.658 239 H HA 0.446 4.097 4.556 -1.509 0.000 0.337 239 H C -0.728 174.565 175.328 -0.058 0.000 1.009 239 H CA -0.473 55.580 56.048 0.009 0.000 1.231 239 H CB 1.237 31.063 29.762 0.107 0.000 1.508 239 H HN 0.649 nan 8.280 nan 0.000 0.517 240 S N 4.659 120.304 115.700 -0.092 0.000 2.482 240 S HA 0.420 3.979 4.470 -1.519 0.000 0.303 240 S C -0.741 173.757 174.600 -0.170 0.000 1.091 240 S CA -0.991 57.138 58.200 -0.118 0.000 1.057 240 S CB 2.217 65.303 63.200 -0.190 0.000 1.031 240 S HN 0.627 nan 8.310 nan 0.000 0.485 241 Q N 1.247 120.962 119.800 -0.142 0.000 2.444 241 Q HA 0.488 3.917 4.340 -1.519 0.000 0.251 241 Q C 0.082 175.984 176.000 -0.164 0.000 0.939 241 Q CA -0.425 55.266 55.803 -0.187 0.000 0.740 241 Q CB 1.609 30.283 28.738 -0.107 0.000 1.308 241 Q HN 0.963 nan 8.270 nan 0.000 0.461 242 A N 3.150 125.845 122.820 -0.209 0.000 2.206 242 A HA -0.023 3.386 4.320 -1.519 0.000 0.211 242 A C 1.184 178.700 177.584 -0.114 0.000 1.158 242 A CA 1.413 53.358 52.037 -0.154 0.000 0.761 242 A CB 0.152 19.042 19.000 -0.183 0.000 0.801 242 A HN 0.629 nan 8.150 nan 0.000 0.473 243 N N -1.836 116.816 118.700 -0.081 0.000 2.218 243 N HA 0.147 3.976 4.740 -1.519 0.000 0.224 243 N C 0.144 175.655 175.510 0.002 0.000 1.248 243 N CA 0.011 53.044 53.050 -0.028 0.000 0.875 243 N CB 0.580 39.078 38.487 0.019 0.000 1.165 243 N HN 0.294 nan 8.380 nan 0.000 0.485 244 R N 0.257 120.748 120.500 -0.014 0.000 2.668 244 R HA 0.262 3.691 4.340 -1.519 0.000 0.272 244 R C -1.532 174.732 176.300 -0.059 0.000 1.019 244 R CA -0.631 55.470 56.100 0.001 0.000 0.894 244 R CB 1.033 31.362 30.300 0.049 0.000 1.228 244 R HN 0.055 nan 8.270 nan 0.000 0.460 245 D N 1.142 121.503 120.400 -0.065 0.000 2.399 245 D HA 0.138 3.867 4.640 -1.519 0.000 0.241 245 D C -0.105 176.086 176.300 -0.181 0.000 1.133 245 D CA 0.727 54.601 54.000 -0.210 0.000 0.890 245 D CB 1.630 42.380 40.800 -0.085 0.000 1.201 245 D HN 0.405 nan 8.370 nan 0.000 0.432 246 T N -0.348 114.012 114.554 -0.324 0.000 2.841 246 T HA 0.563 4.002 4.350 -1.519 0.000 0.296 246 T C -1.452 173.101 174.700 -0.245 0.000 1.166 246 T CA -0.992 60.990 62.100 -0.196 0.000 1.007 246 T CB 1.094 69.886 68.868 -0.127 0.000 1.253 246 T HN 0.497 nan 8.240 nan 0.000 0.511 247 R N 1.900 122.305 120.500 -0.159 0.000 2.547 247 R HA 0.417 3.846 4.340 -1.519 0.000 0.280 247 R C -3.167 172.921 176.300 -0.353 0.000 1.630 247 R CA -1.807 54.217 56.100 -0.126 0.000 1.470 247 R CB 0.717 31.061 30.300 0.072 0.000 1.178 247 R HN 0.313 nan 8.270 nan 0.000 0.591 248 P HA 0.049 nan 4.420 nan 0.000 0.269 248 P C -1.046 175.607 177.300 -1.078 0.000 1.209 248 P CA 0.112 62.622 63.100 -0.984 0.000 0.776 248 P CB 0.480 31.460 31.700 -1.200 0.000 0.876 249 H N 1.143 119.721 119.070 -0.820 0.000 3.029 249 H HA 0.557 4.200 4.556 -1.521 0.000 0.358 249 H C -1.919 173.334 175.328 -0.125 0.000 1.129 249 H CA -0.831 54.940 56.048 -0.462 0.000 1.230 249 H CB 0.789 30.480 29.762 -0.119 0.000 1.827 249 H HN 0.174 nan 8.280 nan 0.000 0.530 250 L N 6.209 127.187 121.223 -0.409 0.000 2.276 250 L HA 0.440 3.868 4.340 -1.519 0.000 0.286 250 L C -0.916 175.747 176.870 -0.346 0.000 1.024 250 L CA -0.313 54.455 54.840 -0.121 0.000 0.826 250 L CB 0.410 42.465 42.059 -0.007 0.000 1.211 250 L HN 0.639 nan 8.230 nan 0.000 0.422 251 I N 6.230 126.804 120.570 0.006 0.000 2.517 251 I HA 0.238 3.497 4.170 -1.519 0.000 0.285 251 I C 1.402 177.578 176.117 0.097 0.000 1.106 251 I CA 0.650 62.018 61.300 0.113 0.000 1.402 251 I CB 0.265 38.400 38.000 0.224 0.000 1.399 251 I HN 0.921 nan 8.210 nan 0.000 0.535 252 G N 4.231 113.048 108.800 0.029 0.000 2.179 252 G HA2 -0.173 2.876 3.960 -1.519 0.000 0.260 252 G HA3 -0.173 2.876 3.960 -1.519 0.000 0.260 252 G C 0.300 175.264 174.900 0.107 0.000 0.977 252 G CA -0.048 45.069 45.100 0.028 0.000 0.641 252 G HN 1.008 nan 8.290 nan 0.000 0.533 253 G N -1.623 107.104 108.800 -0.121 0.000 3.222 253 G HA2 0.802 3.851 3.960 -1.519 0.000 0.263 253 G HA3 0.802 3.851 3.960 -1.519 0.000 0.263 253 G C -0.920 173.453 174.900 -0.877 0.000 1.312 253 G CA -0.238 44.593 45.100 -0.449 0.000 0.934 253 G HN 0.624 nan 8.290 nan 0.000 0.577 254 H N -2.538 116.160 119.070 -0.620 0.000 2.960 254 H HA 0.549 4.193 4.556 -1.521 0.000 0.323 254 H C -0.046 175.144 175.328 -0.229 0.000 1.326 254 H CA -0.218 55.696 56.048 -0.223 0.000 1.124 254 H CB 1.738 31.465 29.762 -0.058 0.000 1.853 254 H HN 0.794 nan 8.280 nan 0.000 0.536 255 G N 0.285 109.092 108.800 0.011 0.000 2.475 255 G HA2 0.126 3.175 3.960 -1.519 0.000 0.322 255 G HA3 0.126 3.175 3.960 -1.519 0.000 0.322 255 G C -0.203 174.552 174.900 -0.241 0.000 1.044 255 G CA -0.363 44.517 45.100 -0.365 0.000 1.047 255 G HN 0.574 nan 8.290 nan 0.000 0.436 256 D N 2.001 122.322 120.400 -0.131 0.000 2.097 256 D HA -0.058 3.670 4.640 -1.519 0.000 0.195 256 D C -0.023 175.872 176.300 -0.676 0.000 0.989 256 D CA 1.265 55.066 54.000 -0.332 0.000 0.827 256 D CB 0.224 40.889 40.800 -0.226 0.000 0.966 256 D HN 0.572 nan 8.370 nan 0.000 0.456 257 W N -0.367 120.790 121.300 -0.237 0.000 2.900 257 W HA 0.480 4.227 4.660 -1.523 0.000 0.336 257 W C -1.229 174.991 176.519 -0.499 0.000 1.064 257 W CA -0.720 56.390 57.345 -0.391 0.000 1.237 257 W CB 1.754 30.976 29.460 -0.397 0.000 1.391 257 W HN -0.453 nan 8.180 nan 0.000 0.468 258 V N 2.769 122.471 119.914 -0.353 0.000 2.638 258 V HA 0.393 3.602 4.120 -1.519 0.000 0.306 258 V C -0.878 175.019 176.094 -0.330 0.000 1.052 258 V CA -0.964 61.117 62.300 -0.364 0.000 0.885 258 V CB 1.942 33.446 31.823 -0.531 0.000 0.999 258 V HN 0.540 nan 8.190 nan 0.000 0.424 259 W N 4.069 125.372 121.300 0.006 0.000 2.243 259 W HA 0.302 4.047 4.660 -1.525 0.000 0.331 259 W C 1.229 177.746 176.519 -0.004 0.000 0.895 259 W CA -0.360 57.001 57.345 0.027 0.000 1.580 259 W CB 0.933 30.430 29.460 0.062 0.000 1.568 259 W HN 0.984 nan 8.180 nan 0.000 0.372 260 E N -0.195 120.104 120.200 0.164 0.000 2.204 260 E HA -0.177 3.262 4.350 -1.519 0.000 0.194 260 E C 1.581 178.266 176.600 0.141 0.000 0.989 260 E CA 1.836 58.350 56.400 0.190 0.000 0.824 260 E CB -0.158 29.691 29.700 0.248 0.000 0.756 260 E HN 0.173 nan 8.360 nan 0.000 0.477 261 T N -3.115 111.506 114.554 0.112 0.000 3.088 261 T HA 0.284 3.723 4.350 -1.519 0.000 0.259 261 T C 1.564 176.230 174.700 -0.056 0.000 1.122 261 T CA 0.263 62.388 62.100 0.042 0.000 1.095 261 T CB 0.284 69.180 68.868 0.047 0.000 0.930 261 T HN 0.470 nan 8.240 nan 0.000 0.508 262 G N 1.584 110.359 108.800 -0.042 0.000 2.136 262 G HA2 -0.190 2.859 3.960 -1.519 0.000 0.242 262 G HA3 -0.190 2.859 3.960 -1.519 0.000 0.242 262 G C -0.200 174.330 174.900 -0.616 0.000 0.989 262 G CA -0.221 44.719 45.100 -0.267 0.000 0.682 262 G HN 0.536 nan 8.290 nan 0.000 0.522 263 K N 0.176 120.339 120.400 -0.396 0.000 2.449 263 K HA 0.528 3.936 4.320 -1.519 0.000 0.257 263 K C 0.434 176.893 176.600 -0.235 0.000 0.989 263 K CA -1.175 54.856 56.287 -0.427 0.000 0.916 263 K CB 0.733 33.105 32.500 -0.214 0.000 1.136 263 K HN -0.010 nan 8.250 nan 0.000 0.439 264 F N 0.912 120.681 119.950 -0.301 0.000 2.451 264 F HA -0.067 3.551 4.527 -1.515 0.000 0.299 264 F C 2.003 177.766 175.800 -0.062 0.000 1.101 264 F CA 0.531 58.265 58.000 -0.442 0.000 1.436 264 F CB -0.627 38.067 39.000 -0.511 0.000 1.074 264 F HN 0.614 nan 8.300 nan 0.000 0.553 265 A N -0.680 122.233 122.820 0.155 0.000 2.168 265 A HA -0.044 3.364 4.320 -1.519 0.000 0.215 265 A C 1.060 178.742 177.584 0.164 0.000 1.152 265 A CA 0.366 52.489 52.037 0.143 0.000 0.716 265 A CB -0.660 18.399 19.000 0.100 0.000 0.794 265 A HN 0.181 nan 8.150 nan 0.000 0.465 266 N N 1.103 119.935 118.700 0.220 0.000 2.509 266 N HA 0.326 4.155 4.740 -1.519 0.000 0.287 266 N C -2.981 172.703 175.510 0.291 0.000 1.121 266 N CA -1.430 51.749 53.050 0.216 0.000 0.977 266 N CB 0.672 39.276 38.487 0.196 0.000 1.167 266 N HN 0.099 nan 8.380 nan 0.000 0.476 267 P HA 0.161 nan 4.420 nan 0.000 0.268 267 P C -2.457 174.796 177.300 -0.078 0.000 1.204 267 P CA -0.756 62.376 63.100 0.053 0.000 0.768 267 P CB -0.063 31.646 31.700 0.014 0.000 0.842 268 P HA 0.207 nan 4.420 nan 0.000 0.276 268 P C -0.446 176.781 177.300 -0.120 0.000 1.252 268 P CA -0.230 62.490 63.100 -0.633 0.000 0.802 268 P CB 0.986 31.920 31.700 -1.276 0.000 1.035 269 Q N 0.337 120.075 119.800 -0.105 0.000 2.235 269 Q HA 0.387 3.816 4.340 -1.519 0.000 0.256 269 Q C 0.273 176.206 176.000 -0.111 0.000 0.951 269 Q CA -0.696 55.095 55.803 -0.020 0.000 0.890 269 Q CB 1.838 30.544 28.738 -0.053 0.000 1.279 269 Q HN 0.466 nan 8.270 nan 0.000 0.444 270 R N 0.357 120.693 120.500 -0.273 0.000 2.787 270 R HA 0.412 3.840 4.340 -1.519 0.000 0.271 270 R C -0.782 175.285 176.300 -0.388 0.000 0.993 270 R CA -0.595 55.125 56.100 -0.633 0.000 0.993 270 R CB 1.037 30.636 30.300 -1.169 0.000 1.155 270 R HN 0.526 nan 8.270 nan 0.000 0.486 271 D N 0.225 120.386 120.400 -0.399 0.000 3.068 271 D HA -0.138 3.590 4.640 -1.519 0.000 0.218 271 D C -0.304 175.938 176.300 -0.097 0.000 1.145 271 D CA 0.877 54.714 54.000 -0.272 0.000 0.896 271 D CB -1.047 39.593 40.800 -0.267 0.000 1.105 271 D HN 0.483 nan 8.370 nan 0.000 0.423 272 L N 1.129 122.324 121.223 -0.047 0.000 2.453 272 L HA 0.050 3.479 4.340 -1.519 0.000 0.272 272 L C 2.234 179.291 176.870 0.312 0.000 1.182 272 L CA 0.293 55.206 54.840 0.122 0.000 0.858 272 L CB 0.467 42.614 42.059 0.148 0.000 1.120 272 L HN 0.128 nan 8.230 nan 0.000 0.474 273 E N 0.830 121.218 120.200 0.314 0.000 2.060 273 E HA 0.004 3.443 4.350 -1.519 0.000 0.189 273 E C -0.132 176.725 176.600 0.428 0.000 0.974 273 E CA 0.545 57.156 56.400 0.353 0.000 0.808 273 E CB 0.234 30.079 29.700 0.242 0.000 0.768 273 E HN 0.589 nan 8.360 nan 0.000 0.453 274 T N 0.878 115.629 114.554 0.330 0.000 2.921 274 T HA 0.420 3.858 4.350 -1.519 0.000 0.297 274 T C -1.445 173.436 174.700 0.302 0.000 1.013 274 T CA -0.889 61.307 62.100 0.160 0.000 0.990 274 T CB 1.016 69.872 68.868 -0.020 0.000 1.023 274 T HN 0.376 nan 8.240 nan 0.000 0.447 275 W N 1.881 123.236 121.300 0.093 0.000 3.075 275 W HA 0.886 4.627 4.660 -1.531 0.000 0.334 275 W C -1.410 175.209 176.519 0.166 0.000 1.288 275 W CA -1.382 56.026 57.345 0.106 0.000 1.095 275 W CB 0.668 30.179 29.460 0.084 0.000 1.564 275 W HN 0.478 nan 8.180 nan 0.000 0.629 276 F N 2.407 122.475 119.950 0.197 0.000 2.562 276 F HA 0.492 5.026 4.527 0.012 0.000 0.319 276 F C -1.157 174.691 175.800 0.079 0.000 1.154 276 F CA -1.808 56.229 58.000 0.061 0.000 0.931 276 F CB 0.952 39.984 39.000 0.053 0.000 1.198 276 F HN 0.128 nan 8.300 nan 0.000 0.444 277 I N 6.163 126.468 120.570 -0.441 0.000 2.328 277 I HA 0.351 3.610 4.170 -1.519 0.000 0.287 277 I C 0.113 175.864 176.117 -0.609 0.000 1.012 277 I CA -0.633 60.460 61.300 -0.345 0.000 1.195 277 I CB 1.184 39.059 38.000 -0.208 0.000 1.350 277 I HN 0.526 nan 8.210 nan 0.000 0.464 278 R N 3.490 123.744 120.500 -0.410 0.000 2.489 278 R HA 0.266 3.694 4.340 -1.519 0.000 0.287 278 R C 0.901 177.101 176.300 -0.167 0.000 1.053 278 R CA -0.139 55.788 56.100 -0.287 0.000 1.036 278 R CB 0.290 30.564 30.300 -0.044 0.000 0.966 278 R HN 0.817 nan 8.270 nan 0.000 0.432 279 G N 1.145 109.864 108.800 -0.134 0.000 2.138 279 G HA2 0.249 3.298 3.960 -1.519 0.000 0.244 279 G HA3 0.249 3.298 3.960 -1.519 0.000 0.244 279 G C 0.914 175.806 174.900 -0.012 0.000 1.166 279 G CA 0.295 45.357 45.100 -0.063 0.000 0.902 279 G HN 0.858 nan 8.290 nan 0.000 0.460 280 G N 0.460 109.262 108.800 0.003 0.000 2.132 280 G HA2 0.115 3.163 3.960 -1.519 0.000 0.228 280 G HA3 0.115 3.163 3.960 -1.519 0.000 0.228 280 G C 0.380 175.381 174.900 0.168 0.000 1.000 280 G CA 0.741 45.909 45.100 0.113 0.000 0.693 280 G HN 2.232 nan 8.290 nan 0.000 0.515 281 S N -1.622 114.106 115.700 0.046 0.000 2.671 281 S HA 0.971 4.530 4.470 -1.519 0.000 0.277 281 S C -0.408 174.171 174.600 -0.035 0.000 1.165 281 S CA 0.233 58.453 58.200 0.034 0.000 0.822 281 S CB 2.075 65.281 63.200 0.009 0.000 1.150 281 S HN 1.997 nan 8.310 nan 0.000 0.479 282 A N -0.042 122.744 122.820 -0.057 0.000 2.365 282 A HA 0.958 4.366 4.320 -1.519 0.000 0.318 282 A C 0.171 177.716 177.584 -0.065 0.000 1.091 282 A CA -0.382 51.620 52.037 -0.058 0.000 0.763 282 A CB 1.195 20.147 19.000 -0.079 0.000 1.248 282 A HN 1.638 nan 8.150 nan 0.000 0.442 283 G N -0.657 108.159 108.800 0.027 0.000 2.816 283 G HA2 0.856 3.904 3.960 -1.519 0.000 0.288 283 G HA3 0.856 3.904 3.960 -1.519 0.000 0.288 283 G C -0.757 174.229 174.900 0.144 0.000 1.334 283 G CA -0.183 44.962 45.100 0.076 0.000 0.978 283 G HN 1.851 nan 8.290 nan 0.000 0.493 284 A N -1.205 121.739 122.820 0.207 0.000 2.488 284 A HA 0.895 4.304 4.320 -1.519 0.000 0.298 284 A C -0.518 177.227 177.584 0.269 0.000 1.044 284 A CA 0.053 52.240 52.037 0.251 0.000 0.693 284 A CB 1.501 20.668 19.000 0.279 0.000 1.272 284 A HN 2.133 nan 8.150 nan 0.000 0.402 285 A N 1.939 124.850 122.820 0.151 0.000 2.386 285 A HA 0.788 4.197 4.320 -1.519 0.000 0.311 285 A C -1.077 176.539 177.584 0.054 0.000 1.068 285 A CA -0.419 51.593 52.037 -0.041 0.000 0.743 285 A CB 0.966 19.751 19.000 -0.357 0.000 1.258 285 A HN 0.869 nan 8.150 nan 0.000 0.429 286 L N 2.031 123.293 121.223 0.065 0.000 2.307 286 L HA 0.553 3.982 4.340 -1.519 0.000 0.284 286 L C -1.038 175.867 176.870 0.059 0.000 1.023 286 L CA -0.601 54.294 54.840 0.092 0.000 0.810 286 L CB 1.470 43.637 42.059 0.180 0.000 1.231 286 L HN 0.780 nan 8.230 nan 0.000 0.423 287 Y N 1.471 121.681 120.300 -0.150 0.000 2.457 287 Y HA 0.415 4.055 4.550 -1.516 0.000 0.343 287 Y C -0.536 175.169 175.900 -0.324 0.000 0.994 287 Y CA -0.851 57.084 58.100 -0.275 0.000 1.031 287 Y CB 2.193 40.410 38.460 -0.405 0.000 1.246 287 Y HN 0.429 nan 8.280 nan 0.000 0.449 288 T N 7.278 121.277 114.554 -0.926 0.000 2.743 288 T HA 0.363 3.802 4.350 -1.519 0.000 0.292 288 T C -0.732 173.336 174.700 -1.052 0.000 0.972 288 T CA -0.235 61.432 62.100 -0.721 0.000 0.967 288 T CB -0.395 68.244 68.868 -0.382 0.000 0.926 288 T HN 0.339 nan 8.240 nan 0.000 0.459 289 F N 2.712 122.374 119.950 -0.479 0.000 2.538 289 F HA 0.223 3.840 4.527 -1.518 0.000 0.371 289 F C 1.660 177.368 175.800 -0.154 0.000 1.087 289 F CA 0.025 57.859 58.000 -0.277 0.000 1.250 289 F CB 0.747 39.683 39.000 -0.106 0.000 1.110 289 F HN 0.485 nan 8.300 nan 0.000 0.570 290 K N 1.341 121.802 120.400 0.102 0.000 2.412 290 K HA 0.171 3.579 4.320 -1.519 0.000 0.202 290 K C -0.113 176.531 176.600 0.073 0.000 1.102 290 K CA 0.073 56.391 56.287 0.052 0.000 1.027 290 K CB 0.687 33.189 32.500 0.002 0.000 0.931 290 K HN 0.529 nan 8.250 nan 0.000 0.557 291 Q N 0.855 120.784 119.800 0.215 0.000 2.359 291 Q HA 0.356 3.784 4.340 -1.519 0.000 0.274 291 Q C -2.759 173.462 176.000 0.369 0.000 1.074 291 Q CA -2.029 53.876 55.803 0.170 0.000 0.810 291 Q CB 2.545 31.334 28.738 0.085 0.000 1.342 291 Q HN -0.045 nan 8.270 nan 0.000 0.427 292 P HA 0.590 nan 4.420 nan 0.000 0.278 292 P C -0.123 177.388 177.300 0.353 0.000 1.266 292 P CA 0.163 63.448 63.100 0.308 0.000 0.807 292 P CB 1.250 33.093 31.700 0.238 0.000 1.094 293 G N -1.399 107.553 108.800 0.253 0.000 2.347 293 G HA2 0.086 3.135 3.960 -1.519 0.000 0.341 293 G HA3 0.086 3.135 3.960 -1.519 0.000 0.341 293 G C -1.665 173.327 174.900 0.154 0.000 1.287 293 G CA -0.698 44.490 45.100 0.147 0.000 0.984 293 G HN 0.384 nan 8.290 nan 0.000 0.526 294 V N 1.348 121.284 119.914 0.037 0.000 2.348 294 V HA 0.509 3.718 4.120 -1.519 0.000 0.270 294 V C -0.395 175.719 176.094 0.035 0.000 1.037 294 V CA -0.498 61.828 62.300 0.043 0.000 0.872 294 V CB 0.221 31.993 31.823 -0.086 0.000 1.002 294 V HN 0.541 nan 8.190 nan 0.000 0.464 295 Y N 2.595 122.934 120.300 0.065 0.000 2.335 295 Y HA 0.674 4.312 4.550 -1.520 0.000 0.323 295 Y C 0.623 176.624 175.900 0.167 0.000 1.224 295 Y CA -0.632 57.553 58.100 0.141 0.000 1.241 295 Y CB 1.280 39.883 38.460 0.238 0.000 1.235 295 Y HN 0.664 nan 8.280 nan 0.000 0.492 296 A N 2.329 125.350 122.820 0.335 0.000 2.312 296 A HA 0.553 3.962 4.320 -1.519 0.000 0.326 296 A C -1.957 175.851 177.584 0.373 0.000 1.172 296 A CA -0.530 51.723 52.037 0.360 0.000 0.821 296 A CB 0.277 19.452 19.000 0.291 0.000 1.166 296 A HN 0.673 nan 8.150 nan 0.000 0.493 297 Y N 3.542 123.978 120.300 0.226 0.000 2.326 297 Y HA 0.624 4.264 4.550 -1.516 0.000 0.331 297 Y C -0.738 175.317 175.900 0.258 0.000 0.962 297 Y CA -1.092 57.131 58.100 0.205 0.000 1.167 297 Y CB 1.210 39.794 38.460 0.208 0.000 1.148 297 Y HN 0.809 nan 8.280 nan 0.000 0.463 298 L N 3.395 124.475 121.223 -0.239 0.000 2.568 298 L HA 0.635 4.064 4.340 -1.519 0.000 0.257 298 L C -1.344 175.392 176.870 -0.224 0.000 1.024 298 L CA -1.289 53.434 54.840 -0.195 0.000 0.854 298 L CB 1.972 43.863 42.059 -0.280 0.000 1.460 298 L HN 0.532 nan 8.230 nan 0.000 0.409 299 N N 0.968 119.578 118.700 -0.150 0.000 2.431 299 N HA 0.011 3.840 4.740 -1.519 0.000 0.265 299 N C 0.145 175.572 175.510 -0.138 0.000 1.184 299 N CA 0.248 53.217 53.050 -0.134 0.000 0.943 299 N CB 0.240 38.676 38.487 -0.085 0.000 1.080 299 N HN 0.756 nan 8.380 nan 0.000 0.477 300 H N 3.128 122.102 119.070 -0.159 0.000 2.592 300 H HA 0.051 3.694 4.556 -1.521 0.000 0.291 300 H C -0.299 174.979 175.328 -0.084 0.000 1.052 300 H CA 0.005 55.971 56.048 -0.136 0.000 1.175 300 H CB -0.111 29.528 29.762 -0.205 0.000 1.378 300 H HN 0.517 nan 8.280 nan 0.000 0.576 301 N N 1.501 120.215 118.700 0.025 0.000 2.439 301 N HA -0.014 3.815 4.740 -1.519 0.000 0.243 301 N C 1.102 176.586 175.510 -0.043 0.000 1.088 301 N CA -0.153 52.906 53.050 0.015 0.000 0.940 301 N CB 0.433 38.927 38.487 0.012 0.000 1.180 301 N HN 0.348 nan 8.380 nan 0.000 0.505 302 L N 3.781 124.983 121.223 -0.034 0.000 2.275 302 L HA -0.091 3.338 4.340 -1.519 0.000 0.215 302 L C 1.927 178.842 176.870 0.074 0.000 1.119 302 L CA 0.726 55.570 54.840 0.007 0.000 0.790 302 L CB -0.115 41.959 42.059 0.025 0.000 0.919 302 L HN 0.571 nan 8.230 nan 0.000 0.443 303 I N -0.169 120.415 120.570 0.023 0.000 2.202 303 I HA -0.255 3.004 4.170 -1.519 0.000 0.242 303 I C 2.418 178.519 176.117 -0.027 0.000 1.091 303 I CA 1.340 62.647 61.300 0.012 0.000 1.368 303 I CB -0.336 37.663 38.000 -0.002 0.000 1.058 303 I HN 0.241 nan 8.210 nan 0.000 0.410 304 E N 1.076 121.244 120.200 -0.054 0.000 2.118 304 E HA -0.240 3.199 4.350 -1.519 0.000 0.195 304 E C 2.289 178.785 176.600 -0.173 0.000 0.992 304 E CA 1.401 57.744 56.400 -0.094 0.000 0.804 304 E CB -0.199 29.456 29.700 -0.075 0.000 0.741 304 E HN 0.555 nan 8.360 nan 0.000 0.458 305 A N 0.702 123.386 122.820 -0.226 0.000 1.832 305 A HA -0.099 3.309 4.320 -1.519 0.000 0.214 305 A C 1.831 179.142 177.584 -0.455 0.000 1.204 305 A CA 1.090 52.864 52.037 -0.438 0.000 0.606 305 A CB -0.646 18.003 19.000 -0.586 0.000 0.849 305 A HN 0.160 nan 8.150 nan 0.000 0.445 306 F N -0.247 119.614 119.950 -0.147 0.000 2.387 306 F HA 0.078 3.694 4.527 -1.519 0.000 0.294 306 F C 2.482 178.221 175.800 -0.101 0.000 1.093 306 F CA 1.027 58.958 58.000 -0.116 0.000 1.420 306 F CB 0.109 39.051 39.000 -0.096 0.000 1.086 306 F HN 0.158 nan 8.300 nan 0.000 0.531 307 E N -0.018 120.216 120.200 0.056 0.000 2.102 307 E HA 0.091 3.530 4.350 -1.519 0.000 0.190 307 E C 2.204 178.763 176.600 -0.069 0.000 0.971 307 E CA 0.818 57.216 56.400 -0.004 0.000 0.821 307 E CB -0.102 29.593 29.700 -0.009 0.000 0.777 307 E HN 0.361 nan 8.360 nan 0.000 0.460 308 L N -1.166 119.995 121.223 -0.102 0.000 2.556 308 L HA 0.274 3.703 4.340 -1.519 0.000 0.226 308 L C 1.347 178.133 176.870 -0.140 0.000 1.089 308 L CA 0.639 55.397 54.840 -0.137 0.000 0.864 308 L CB 0.434 42.419 42.059 -0.124 0.000 1.067 308 L HN 0.255 nan 8.230 nan 0.000 0.477 309 G N -0.020 108.667 108.800 -0.189 0.000 2.227 309 G HA2 -0.155 2.894 3.960 -1.519 0.000 0.168 309 G HA3 -0.155 2.894 3.960 -1.519 0.000 0.168 309 G C 0.411 175.055 174.900 -0.427 0.000 1.006 309 G CA -0.154 44.807 45.100 -0.233 0.000 0.684 309 G HN 0.275 nan 8.290 nan 0.000 0.489 310 A N 0.270 122.776 122.820 -0.524 0.000 3.091 310 A HA 0.894 4.303 4.320 -1.519 0.000 0.264 310 A C 0.685 177.521 177.584 -1.246 0.000 1.673 310 A CA 1.222 52.705 52.037 -0.922 0.000 1.362 310 A CB -0.757 17.966 19.000 -0.462 0.000 1.137 310 A HN 2.114 nan 8.150 nan 0.000 0.617 311 A N -0.045 122.003 122.820 -1.287 0.000 2.594 311 A HA 0.829 4.238 4.320 -1.519 0.000 0.296 311 A C -0.153 177.211 177.584 -0.368 0.000 1.061 311 A CA 0.056 51.658 52.037 -0.725 0.000 0.689 311 A CB 0.797 19.411 19.000 -0.643 0.000 1.280 311 A HN 1.652 nan 8.150 nan 0.000 0.406 312 G N -0.381 108.425 108.800 0.009 0.000 2.788 312 G HA2 0.691 3.740 3.960 -1.519 0.000 0.293 312 G HA3 0.691 3.740 3.960 -1.519 0.000 0.293 312 G C -1.471 173.524 174.900 0.158 0.000 1.392 312 G CA -0.545 44.586 45.100 0.051 0.000 0.810 312 G HN 0.869 nan 8.290 nan 0.000 0.508 313 H N -1.125 118.031 119.070 0.142 0.000 2.637 313 H HA 0.550 4.195 4.556 -1.519 0.000 0.363 313 H C -0.682 174.701 175.328 0.092 0.000 1.131 313 H CA -0.721 55.404 56.048 0.128 0.000 1.183 313 H CB 2.675 32.489 29.762 0.087 0.000 1.637 313 H HN 0.197 nan 8.280 nan 0.000 0.531 314 I N 2.668 123.387 120.570 0.248 0.000 2.382 314 I HA 0.204 3.462 4.170 -1.519 0.000 0.286 314 I C -0.412 175.760 176.117 0.092 0.000 1.002 314 I CA -0.621 60.741 61.300 0.103 0.000 1.135 314 I CB 1.683 39.730 38.000 0.080 0.000 1.288 314 I HN 0.336 nan 8.210 nan 0.000 0.448 315 K N 6.225 126.643 120.400 0.030 0.000 2.248 315 K HA 0.565 3.973 4.320 -1.519 0.000 0.281 315 K C -1.254 175.318 176.600 -0.047 0.000 1.054 315 K CA -0.398 55.904 56.287 0.025 0.000 0.903 315 K CB 1.187 33.704 32.500 0.029 0.000 1.077 315 K HN 0.430 nan 8.250 nan 0.000 0.474 316 V N 4.905 124.799 119.914 -0.033 0.000 2.409 316 V HA 0.240 3.449 4.120 -1.519 0.000 0.291 316 V C -0.305 175.790 176.094 0.002 0.000 1.020 316 V CA -0.970 61.252 62.300 -0.129 0.000 0.848 316 V CB 1.415 33.068 31.823 -0.283 0.000 0.990 316 V HN 0.784 nan 8.190 nan 0.000 0.430 317 E N 2.577 122.775 120.200 -0.003 0.000 2.318 317 E HA 0.791 4.230 4.350 -1.519 0.000 0.265 317 E C 0.552 177.188 176.600 0.060 0.000 1.069 317 E CA 0.347 56.770 56.400 0.039 0.000 0.893 317 E CB 1.928 31.646 29.700 0.031 0.000 1.076 317 E HN 1.020 nan 8.360 nan 0.000 0.414 318 G N -0.230 108.617 108.800 0.079 0.000 2.293 318 G HA2 -0.051 2.998 3.960 -1.519 0.000 0.282 318 G HA3 -0.051 2.998 3.960 -1.519 0.000 0.282 318 G C -1.250 173.721 174.900 0.117 0.000 1.299 318 G CA -0.404 44.749 45.100 0.088 0.000 1.018 318 G HN 0.383 nan 8.290 nan 0.000 0.478 319 K N 0.287 120.755 120.400 0.113 0.000 2.213 319 K HA 0.520 3.929 4.320 -1.519 0.000 0.270 319 K C 0.044 176.746 176.600 0.170 0.000 1.002 319 K CA -0.464 55.904 56.287 0.135 0.000 0.868 319 K CB 0.850 33.404 32.500 0.090 0.000 1.093 319 K HN 0.944 nan 8.250 nan 0.000 0.454 320 W N 4.391 125.722 121.300 0.052 0.000 2.158 320 W HA 0.203 3.951 4.660 -1.520 0.000 0.339 320 W C -0.172 176.379 176.519 0.053 0.000 1.294 320 W CA 0.143 57.521 57.345 0.056 0.000 1.231 320 W CB 0.631 30.116 29.460 0.042 0.000 1.143 320 W HN 0.713 nan 8.180 nan 0.000 0.571 321 N N 4.131 122.338 118.700 -0.822 0.000 2.626 321 N HA 0.040 3.869 4.740 -1.519 0.000 0.249 321 N C 0.179 175.367 175.510 -0.536 0.000 1.021 321 N CA -0.213 52.544 53.050 -0.488 0.000 0.886 321 N CB 0.607 38.883 38.487 -0.352 0.000 1.149 321 N HN 0.294 nan 8.380 nan 0.000 0.517 322 D N 1.474 121.797 120.400 -0.129 0.000 2.218 322 D HA -0.158 3.571 4.640 -1.519 0.000 0.204 322 D C 1.023 177.332 176.300 0.016 0.000 0.976 322 D CA 0.940 54.984 54.000 0.074 0.000 0.853 322 D CB 0.295 41.188 40.800 0.156 0.000 0.939 322 D HN 0.664 nan 8.370 nan 0.000 0.481 323 D N -0.363 120.015 120.400 -0.037 0.000 2.117 323 D HA -0.088 3.641 4.640 -1.519 0.000 0.197 323 D C 2.084 178.363 176.300 -0.034 0.000 0.987 323 D CA 0.748 54.734 54.000 -0.024 0.000 0.829 323 D CB -0.035 40.747 40.800 -0.029 0.000 0.961 323 D HN 0.165 nan 8.370 nan 0.000 0.460 324 L N -1.165 120.003 121.223 -0.091 0.000 2.109 324 L HA 0.112 3.541 4.340 -1.519 0.000 0.207 324 L C 1.079 177.934 176.870 -0.025 0.000 1.086 324 L CA 0.411 55.208 54.840 -0.072 0.000 0.760 324 L CB -0.085 41.902 42.059 -0.119 0.000 0.910 324 L HN 0.154 nan 8.230 nan 0.000 0.437 325 M N -0.451 119.138 119.600 -0.018 0.000 2.333 325 M HA 0.319 3.888 4.480 -1.519 0.000 0.286 325 M C -1.752 174.742 176.300 0.322 0.000 1.113 325 M CA -0.484 54.903 55.300 0.144 0.000 0.959 325 M CB 2.090 34.815 32.600 0.208 0.000 1.776 325 M HN -0.207 nan 8.290 nan 0.000 0.492 326 K N 2.976 123.528 120.400 0.254 0.000 2.513 326 K HA 0.314 3.723 4.320 -1.519 0.000 0.251 326 K C -1.501 175.186 176.600 0.145 0.000 0.939 326 K CA -0.529 55.902 56.287 0.240 0.000 0.793 326 K CB 2.449 35.052 32.500 0.171 0.000 1.241 326 K HN 0.815 nan 8.250 nan 0.000 0.431 327 Q N 5.897 125.757 119.800 0.100 0.000 2.348 327 Q HA 0.083 3.511 4.340 -1.519 0.000 0.251 327 Q C 0.750 176.773 176.000 0.038 0.000 1.113 327 Q CA -0.276 55.553 55.803 0.044 0.000 0.902 327 Q CB 0.485 29.220 28.738 -0.006 0.000 1.333 327 Q HN 0.628 nan 8.270 nan 0.000 0.457 328 I N 2.362 122.956 120.570 0.040 0.000 2.233 328 I HA -0.101 3.158 4.170 -1.519 0.000 0.243 328 I C 0.507 176.635 176.117 0.019 0.000 1.093 328 I CA 1.446 62.765 61.300 0.032 0.000 1.380 328 I CB -0.361 37.658 38.000 0.032 0.000 1.067 328 I HN 0.507 nan 8.210 nan 0.000 0.413 329 K N 1.176 121.584 120.400 0.014 0.000 2.545 329 K HA 0.536 3.945 4.320 -1.519 0.000 0.252 329 K C -0.628 175.972 176.600 -0.000 0.000 0.948 329 K CA -0.388 55.903 56.287 0.006 0.000 0.827 329 K CB 2.671 35.175 32.500 0.006 0.000 1.128 329 K HN -0.009 nan 8.250 nan 0.000 0.429 330 A N 3.988 126.803 122.820 -0.007 0.000 2.448 330 A HA 0.310 3.719 4.320 -1.519 0.000 0.239 330 A C -1.959 175.618 177.584 -0.012 0.000 1.080 330 A CA -0.688 51.340 52.037 -0.015 0.000 0.779 330 A CB -0.711 18.276 19.000 -0.022 0.000 1.026 330 A HN 0.391 nan 8.150 nan 0.000 0.499 331 P HA 0.348 nan 4.420 nan 0.000 0.260 331 P C -0.335 176.958 177.300 -0.012 0.000 1.172 331 P CA 1.097 64.189 63.100 -0.013 0.000 0.760 331 P CB 0.480 32.170 31.700 -0.017 0.000 0.773 332 A N 4.114 126.929 122.820 -0.009 0.000 2.599 332 A HA 0.670 4.079 4.320 -1.519 0.000 0.290 332 A C -2.748 174.832 177.584 -0.007 0.000 1.101 332 A CA -1.169 50.863 52.037 -0.008 0.000 0.674 332 A CB -0.355 18.641 19.000 -0.007 0.000 1.277 332 A HN 0.355 nan 8.150 nan 0.000 0.419 333 P HA 0.334 nan 4.420 nan 0.000 0.266 333 P C -0.556 176.741 177.300 -0.005 0.000 1.195 333 P CA 0.080 63.177 63.100 -0.006 0.000 0.768 333 P CB 0.126 31.823 31.700 -0.006 0.000 0.838 334 I N 4.372 124.940 120.570 -0.004 0.000 2.662 334 I HA 0.024 3.283 4.170 -1.519 0.000 0.285 334 I C -1.523 174.593 176.117 -0.003 0.000 1.161 334 I CA -1.415 59.883 61.300 -0.003 0.000 1.415 334 I CB -0.223 37.775 38.000 -0.004 0.000 1.385 334 I HN 0.293 nan 8.210 nan 0.000 0.552 335 P HA 0.127 nan 4.420 nan 0.000 0.265 335 P C -0.802 176.497 177.300 -0.001 0.000 1.193 335 P CA -0.055 63.044 63.100 -0.001 0.000 0.765 335 P CB 0.454 32.154 31.700 -0.000 0.000 0.823 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 3.429 4.340 -1.519 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535