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 2bp0_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 SGLSGTLMVL 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 0.000 176.221 176.300 -0.132 0.000 2.045 2 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 2 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 3 A N 3.127 125.773 122.820 -0.291 0.000 1.898 3 A HA -0.100 4.219 4.320 -0.001 0.000 0.214 3 A C 1.372 178.780 177.584 -0.294 0.000 1.183 3 A CA 1.908 53.601 52.037 -0.574 0.000 0.622 3 A CB -0.287 18.056 19.000 -1.095 0.000 0.824 3 A HN 0.641 nan 8.150 nan 0.000 0.444 4 D N -0.232 120.066 120.400 -0.171 0.000 2.378 4 D HA 0.085 4.725 4.640 -0.001 0.000 0.222 4 D C 1.294 177.581 176.300 -0.021 0.000 0.980 4 D CA 1.344 55.314 54.000 -0.051 0.000 0.907 4 D CB -0.360 40.416 40.800 -0.040 0.000 0.899 4 D HN 0.439 nan 8.370 nan 0.000 0.527 5 K N 0.268 120.641 120.400 -0.046 0.000 2.374 5 K HA 0.312 4.632 4.320 -0.001 0.000 0.196 5 K C 0.844 177.437 176.600 -0.011 0.000 1.023 5 K CA 0.096 56.366 56.287 -0.028 0.000 1.103 5 K CB -0.519 31.964 32.500 -0.030 0.000 0.848 5 K HN 0.231 nan 8.250 nan 0.000 0.528 6 L N 1.067 122.286 121.223 -0.006 0.000 2.416 6 L HA 0.372 4.712 4.340 -0.001 0.000 0.262 6 L C -2.192 174.731 176.870 0.089 0.000 1.093 6 L CA -2.414 52.436 54.840 0.016 0.000 0.801 6 L CB 1.310 43.358 42.059 -0.017 0.000 1.191 6 L HN 0.055 nan 8.230 nan 0.000 0.459 7 P HA 0.075 nan 4.420 nan 0.000 0.268 7 P C -1.063 176.337 177.300 0.167 0.000 1.204 7 P CA 0.162 63.318 63.100 0.094 0.000 0.768 7 P CB 0.263 31.985 31.700 0.036 0.000 0.842 8 H N 0.505 119.539 119.070 -0.060 0.000 2.472 8 H HA 0.454 5.010 4.556 -0.001 0.000 0.335 8 H C -0.103 175.180 175.328 -0.075 0.000 1.136 8 H CA -0.443 55.561 56.048 -0.073 0.000 1.264 8 H CB 1.365 31.080 29.762 -0.078 0.000 1.486 8 H HN 0.313 nan 8.280 nan 0.000 0.517 9 T N 2.799 117.348 114.554 -0.008 0.000 2.912 9 T HA 0.255 4.605 4.350 -0.001 0.000 0.299 9 T C -0.442 174.174 174.700 -0.140 0.000 1.052 9 T CA -0.962 61.103 62.100 -0.058 0.000 0.996 9 T CB 1.995 70.824 68.868 -0.065 0.000 1.070 9 T HN 0.415 nan 8.240 nan 0.000 0.465 10 K N 1.721 122.039 120.400 -0.137 0.000 2.206 10 K HA 0.725 5.044 4.320 -0.001 0.000 0.264 10 K C -1.041 175.416 176.600 -0.239 0.000 0.967 10 K CA -0.737 55.431 56.287 -0.198 0.000 0.844 10 K CB 1.895 34.325 32.500 -0.116 0.000 1.099 10 K HN 0.246 nan 8.250 nan 0.000 0.441 11 V N 2.204 121.882 119.914 -0.395 0.000 2.555 11 V HA 0.249 4.369 4.120 -0.001 0.000 0.302 11 V C -0.220 175.736 176.094 -0.230 0.000 1.038 11 V CA -0.746 61.336 62.300 -0.364 0.000 0.887 11 V CB 2.051 33.501 31.823 -0.622 0.000 0.991 11 V HN 0.755 nan 8.190 nan 0.000 0.434 12 T N 6.349 120.828 114.554 -0.125 0.000 2.733 12 T HA 0.525 4.875 4.350 -0.001 0.000 0.294 12 T C -0.011 174.681 174.700 -0.015 0.000 0.956 12 T CA -0.142 61.934 62.100 -0.040 0.000 0.987 12 T CB 0.279 69.146 68.868 -0.002 0.000 0.920 12 T HN 0.326 nan 8.240 nan 0.000 0.470 13 L N 3.711 124.958 121.223 0.039 0.000 2.452 13 L HA 0.564 4.903 4.340 -0.001 0.000 0.267 13 L C 0.544 177.486 176.870 0.120 0.000 1.188 13 L CA -0.569 54.329 54.840 0.096 0.000 0.821 13 L CB 0.532 42.663 42.059 0.120 0.000 1.102 13 L HN 0.409 nan 8.230 nan 0.000 0.470 14 V N -0.442 119.571 119.914 0.165 0.000 2.960 14 V HA 0.869 4.989 4.120 -0.001 0.000 0.315 14 V C -0.008 176.164 176.094 0.130 0.000 1.087 14 V CA -0.951 61.433 62.300 0.140 0.000 0.982 14 V CB 1.661 33.574 31.823 0.150 0.000 1.039 14 V HN 0.827 nan 8.190 nan 0.000 0.437 15 A N 3.443 126.327 122.820 0.107 0.000 2.388 15 A HA 0.741 5.060 4.320 -0.001 0.000 0.257 15 A C -2.267 175.380 177.584 0.104 0.000 1.095 15 A CA -1.340 50.755 52.037 0.096 0.000 0.791 15 A CB -0.548 18.498 19.000 0.075 0.000 1.029 15 A HN 0.854 nan 8.150 nan 0.000 0.489 16 P HA 0.069 nan 4.420 nan 0.000 0.267 16 P C -1.885 175.470 177.300 0.092 0.000 1.201 16 P CA -0.593 62.565 63.100 0.098 0.000 0.775 16 P CB 0.113 31.863 31.700 0.083 0.000 0.854 17 P HA 0.024 nan 4.420 nan 0.000 0.257 17 P C -0.110 177.335 177.300 0.242 0.000 1.281 17 P CA 0.530 63.714 63.100 0.139 0.000 0.826 17 P CB 0.416 32.166 31.700 0.083 0.000 1.237 18 Q N 0.188 120.109 119.800 0.201 0.000 2.396 18 Q HA 0.354 4.694 4.340 -0.001 0.000 0.221 18 Q C 0.045 176.121 176.000 0.127 0.000 1.025 18 Q CA -0.382 55.523 55.803 0.169 0.000 0.946 18 Q CB 0.959 29.782 28.738 0.142 0.000 1.224 18 Q HN -0.087 nan 8.270 nan 0.000 0.539 19 V N 0.841 120.813 119.914 0.096 0.000 2.735 19 V HA 0.188 4.308 4.120 -0.001 0.000 0.310 19 V C 0.043 176.205 176.094 0.112 0.000 1.061 19 V CA -1.049 61.301 62.300 0.083 0.000 0.913 19 V CB 1.644 33.484 31.823 0.028 0.000 1.005 19 V HN 0.868 nan 8.190 nan 0.000 0.428 20 H N 2.834 122.004 119.070 0.166 0.000 2.871 20 H HA 0.255 4.810 4.556 -0.001 0.000 0.355 20 H C -2.658 172.833 175.328 0.272 0.000 1.092 20 H CA -1.774 54.383 56.048 0.181 0.000 1.420 20 H CB 0.392 30.257 29.762 0.173 0.000 1.400 20 H HN 0.325 nan 8.280 nan 0.000 0.604 21 P HA 0.061 nan 4.420 nan 0.000 0.265 21 P C -0.284 177.155 177.300 0.233 0.000 1.193 21 P CA 0.690 63.877 63.100 0.144 0.000 0.765 21 P CB 0.325 32.090 31.700 0.108 0.000 0.823 22 H N -0.516 118.576 119.070 0.037 0.000 3.042 22 H HA 0.405 4.961 4.556 -0.001 0.000 0.346 22 H C -1.178 174.185 175.328 0.058 0.000 1.294 22 H CA -0.903 55.184 56.048 0.066 0.000 1.141 22 H CB 0.967 30.724 29.762 -0.009 0.000 1.872 22 H HN 0.321 nan 8.280 nan 0.000 0.541 23 E N 1.176 121.479 120.200 0.172 0.000 2.301 23 E HA 0.121 4.471 4.350 -0.001 0.000 0.275 23 E C 0.292 177.049 176.600 0.262 0.000 1.030 23 E CA -0.380 56.088 56.400 0.113 0.000 0.852 23 E CB 2.262 32.029 29.700 0.111 0.000 1.060 23 E HN 0.512 nan 8.360 nan 0.000 0.401 24 Q N 1.153 120.994 119.800 0.069 0.000 1.506 24 Q HA 0.138 4.478 4.340 -0.001 0.000 0.553 24 Q C 0.254 176.332 176.000 0.131 0.000 0.912 24 Q CA 0.052 55.904 55.803 0.083 0.000 0.898 24 Q CB -0.169 28.480 28.738 -0.148 0.000 1.064 24 Q HN 0.607 nan 8.270 nan 0.000 0.369 25 A N 1.303 124.131 122.820 0.012 0.000 2.520 25 A HA 0.275 4.595 4.320 -0.001 0.000 0.245 25 A C -0.241 177.313 177.584 -0.051 0.000 1.072 25 A CA 0.238 52.269 52.037 -0.010 0.000 0.761 25 A CB -0.136 18.842 19.000 -0.037 0.000 1.004 25 A HN 0.410 nan 8.150 nan 0.000 0.499 26 S N 1.607 117.237 115.700 -0.117 0.000 2.536 26 S HA 0.484 4.954 4.470 -0.001 0.000 0.287 26 S C 0.302 174.823 174.600 -0.132 0.000 1.101 26 S CA -0.694 57.402 58.200 -0.173 0.000 0.950 26 S CB 2.006 64.983 63.200 -0.372 0.000 1.056 26 S HN 0.490 nan 8.310 nan 0.000 0.481 27 K N 0.529 120.870 120.400 -0.099 0.000 2.400 27 K HA 0.236 4.555 4.320 -0.001 0.000 0.194 27 K C 0.703 177.259 176.600 -0.074 0.000 1.033 27 K CA 0.536 56.779 56.287 -0.073 0.000 1.021 27 K CB -0.495 31.973 32.500 -0.054 0.000 0.808 27 K HN 0.844 nan 8.250 nan 0.000 0.505 28 T N 1.533 116.030 114.554 -0.095 0.000 2.946 28 T HA 0.230 4.579 4.350 -0.001 0.000 0.312 28 T C 0.886 175.542 174.700 -0.073 0.000 1.066 28 T CA 0.557 62.608 62.100 -0.082 0.000 1.138 28 T CB 0.715 69.521 68.868 -0.103 0.000 1.014 28 T HN 0.479 nan 8.240 nan 0.000 0.544 29 G N 2.895 111.671 108.800 -0.041 0.000 2.580 29 G HA2 0.491 4.451 3.960 -0.001 0.000 0.278 29 G HA3 0.491 4.451 3.960 -0.001 0.000 0.278 29 G C -2.536 172.360 174.900 -0.007 0.000 1.212 29 G CA -1.415 43.672 45.100 -0.021 0.000 0.939 29 G HN 0.447 nan 8.290 nan 0.000 0.513 30 P HA 0.156 nan 4.420 nan 0.000 0.264 30 P C -0.495 176.838 177.300 0.053 0.000 1.183 30 P CA 0.461 63.590 63.100 0.048 0.000 0.763 30 P CB 0.514 32.263 31.700 0.083 0.000 0.807 31 K N 1.043 121.477 120.400 0.057 0.000 2.395 31 K HA 0.508 4.828 4.320 -0.001 0.000 0.247 31 K C -0.995 175.612 176.600 0.011 0.000 0.973 31 K CA -1.182 55.120 56.287 0.024 0.000 0.828 31 K CB 1.888 34.390 32.500 0.004 0.000 1.272 31 K HN 0.024 nan 8.250 nan 0.000 0.439 32 V N 2.713 122.557 119.914 -0.116 0.000 2.389 32 V HA 0.112 4.232 4.120 -0.001 0.000 0.264 32 V C -0.336 175.599 176.094 -0.266 0.000 1.049 32 V CA -0.594 61.545 62.300 -0.267 0.000 0.932 32 V CB 0.769 32.182 31.823 -0.684 0.000 1.011 32 V HN 0.406 nan 8.190 nan 0.000 0.475 33 V N 5.331 125.126 119.914 -0.199 0.000 2.370 33 V HA 0.374 4.494 4.120 -0.001 0.000 0.279 33 V C 0.177 176.049 176.094 -0.369 0.000 1.029 33 V CA -0.688 61.454 62.300 -0.263 0.000 0.870 33 V CB 1.313 33.029 31.823 -0.179 0.000 0.984 33 V HN 0.865 nan 8.190 nan 0.000 0.451 34 E N 4.187 124.118 120.200 -0.449 0.000 2.175 34 E HA 0.644 4.994 4.350 -0.001 0.000 0.278 34 E C -1.422 174.854 176.600 -0.540 0.000 0.969 34 E CA -0.268 55.927 56.400 -0.343 0.000 0.796 34 E CB 1.735 31.325 29.700 -0.182 0.000 1.104 34 E HN 0.540 nan 8.360 nan 0.000 0.395 35 F N 0.309 120.201 119.950 -0.097 0.000 2.603 35 F HA 0.437 4.963 4.527 -0.001 0.000 0.317 35 F C 0.240 176.009 175.800 -0.052 0.000 1.066 35 F CA -0.766 57.182 58.000 -0.085 0.000 0.941 35 F CB 2.289 41.229 39.000 -0.100 0.000 1.291 35 F HN 0.263 nan 8.300 nan 0.000 0.472 36 T N -0.130 114.525 114.554 0.168 0.000 2.893 36 T HA 0.817 5.166 4.350 -0.001 0.000 0.293 36 T C -0.886 173.872 174.700 0.097 0.000 1.027 36 T CA -0.754 61.410 62.100 0.107 0.000 0.988 36 T CB 1.657 70.566 68.868 0.068 0.000 1.043 36 T HN 0.576 nan 8.240 nan 0.000 0.461 37 M N 1.800 121.452 119.600 0.087 0.000 2.501 37 M HA 0.482 4.962 4.480 -0.001 0.000 0.293 37 M C -1.036 175.335 176.300 0.118 0.000 1.192 37 M CA -0.661 54.701 55.300 0.103 0.000 0.886 37 M CB 3.105 35.762 32.600 0.095 0.000 1.710 37 M HN 0.731 nan 8.290 nan 0.000 0.457 38 T N 2.683 117.302 114.554 0.109 0.000 2.812 38 T HA 0.576 4.926 4.350 -0.001 0.000 0.282 38 T C -0.268 174.448 174.700 0.028 0.000 0.990 38 T CA -0.514 61.626 62.100 0.066 0.000 0.960 38 T CB 0.962 69.855 68.868 0.041 0.000 0.948 38 T HN 0.413 nan 8.240 nan 0.000 0.438 39 I N 2.905 123.447 120.570 -0.045 0.000 2.588 39 I HA 0.186 4.356 4.170 -0.001 0.000 0.283 39 I C 0.774 176.785 176.117 -0.177 0.000 1.119 39 I CA 0.194 61.363 61.300 -0.219 0.000 1.419 39 I CB 0.532 38.275 38.000 -0.429 0.000 1.394 39 I HN 0.572 nan 8.210 nan 0.000 0.562 40 E N 6.448 126.526 120.200 -0.203 0.000 2.220 40 E HA 0.281 4.630 4.350 -0.001 0.000 0.256 40 E C -1.121 175.367 176.600 -0.187 0.000 0.881 40 E CA -0.654 55.657 56.400 -0.147 0.000 0.766 40 E CB 0.971 30.616 29.700 -0.091 0.000 1.187 40 E HN 0.511 nan 8.360 nan 0.000 0.419 41 E N 4.290 124.395 120.200 -0.158 0.000 2.259 41 E HA 0.187 4.537 4.350 -0.001 0.000 0.281 41 E C -0.458 176.082 176.600 -0.101 0.000 1.037 41 E CA -0.047 56.264 56.400 -0.148 0.000 0.854 41 E CB 0.998 30.635 29.700 -0.104 0.000 1.051 41 E HN 0.358 nan 8.360 nan 0.000 0.409 42 K N 2.096 122.433 120.400 -0.103 0.000 2.562 42 K HA 0.308 4.628 4.320 -0.001 0.000 0.267 42 K C -1.304 175.258 176.600 -0.063 0.000 0.938 42 K CA -0.989 55.255 56.287 -0.070 0.000 0.840 42 K CB 1.620 34.078 32.500 -0.069 0.000 1.390 42 K HN 0.212 nan 8.250 nan 0.000 0.428 43 K N 2.855 123.234 120.400 -0.035 0.000 2.270 43 K HA 0.318 4.637 4.320 -0.001 0.000 0.276 43 K C -0.992 175.584 176.600 -0.040 0.000 1.023 43 K CA -0.259 56.015 56.287 -0.022 0.000 0.955 43 K CB 0.820 33.323 32.500 0.005 0.000 0.975 43 K HN 0.714 nan 8.250 nan 0.000 0.471 44 M N 3.580 123.149 119.600 -0.052 0.000 2.371 44 M HA 0.205 4.685 4.480 -0.001 0.000 0.287 44 M C -1.452 174.803 176.300 -0.076 0.000 1.149 44 M CA -0.909 54.349 55.300 -0.069 0.000 0.929 44 M CB 2.154 34.696 32.600 -0.097 0.000 1.683 44 M HN 0.255 nan 8.290 nan 0.000 0.470 45 V N 5.291 125.163 119.914 -0.068 0.000 2.461 45 V HA 0.217 4.336 4.120 -0.001 0.000 0.275 45 V C 0.782 176.816 176.094 -0.099 0.000 1.047 45 V CA 0.067 62.322 62.300 -0.074 0.000 0.955 45 V CB 1.028 32.823 31.823 -0.048 0.000 0.988 45 V HN 0.865 nan 8.190 nan 0.000 0.471 46 I N 0.467 120.950 120.570 -0.145 0.000 4.082 46 I HA 0.451 4.621 4.170 -0.001 0.000 0.337 46 I C 0.148 176.177 176.117 -0.146 0.000 1.352 46 I CA -0.129 61.064 61.300 -0.179 0.000 1.097 46 I CB 0.672 38.489 38.000 -0.304 0.000 1.048 46 I HN 0.662 nan 8.210 nan 0.000 0.393 47 D N -0.087 120.254 120.400 -0.097 0.000 2.759 47 D HA 0.272 4.911 4.640 -0.001 0.000 0.321 47 D C 0.178 176.476 176.300 -0.004 0.000 1.267 47 D CA 0.249 54.235 54.000 -0.023 0.000 0.933 47 D CB 0.884 41.718 40.800 0.057 0.000 1.431 47 D HN -0.079 nan 8.370 nan 0.000 0.504 48 D N -1.449 118.962 120.400 0.018 0.000 2.349 48 D HA 0.043 4.683 4.640 -0.001 0.000 0.215 48 D C 1.308 177.624 176.300 0.027 0.000 1.016 48 D CA 0.431 54.441 54.000 0.017 0.000 0.870 48 D CB -0.249 40.561 40.800 0.017 0.000 0.917 48 D HN 0.144 nan 8.370 nan 0.000 0.524 49 K N -1.159 119.269 120.400 0.046 0.000 2.426 49 K HA 0.440 4.760 4.320 -0.001 0.000 0.193 49 K C 1.977 178.605 176.600 0.046 0.000 1.028 49 K CA 0.442 56.764 56.287 0.058 0.000 1.047 49 K CB 0.299 32.862 32.500 0.106 0.000 0.821 49 K HN 1.023 nan 8.250 nan 0.000 0.513 50 G N 0.836 109.651 108.800 0.024 0.000 2.157 50 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.248 50 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.248 50 G C 0.308 175.210 174.900 0.002 0.000 0.979 50 G CA 0.307 45.413 45.100 0.010 0.000 0.650 50 G HN 0.442 nan 8.290 nan 0.000 0.529 51 T N 1.943 116.495 114.554 -0.004 0.000 2.928 51 T HA 0.473 4.822 4.350 -0.001 0.000 0.305 51 T C 0.910 175.547 174.700 -0.105 0.000 1.035 51 T CA 1.028 63.098 62.100 -0.051 0.000 1.145 51 T CB 1.143 69.917 68.868 -0.158 0.000 0.963 51 T HN 1.017 nan 8.240 nan 0.000 0.545 52 T N 0.856 115.363 114.554 -0.077 0.000 2.918 52 T HA 0.688 5.037 4.350 -0.001 0.000 0.286 52 T C -0.770 173.891 174.700 -0.065 0.000 1.026 52 T CA -1.100 60.959 62.100 -0.068 0.000 1.031 52 T CB 1.390 70.249 68.868 -0.015 0.000 1.046 52 T HN 0.355 nan 8.240 nan 0.000 0.479 53 L N 1.579 122.762 121.223 -0.066 0.000 2.341 53 L HA 0.465 4.805 4.340 -0.001 0.000 0.278 53 L C -0.330 176.541 176.870 0.001 0.000 1.005 53 L CA -0.503 54.316 54.840 -0.035 0.000 0.818 53 L CB 1.912 43.910 42.059 -0.101 0.000 1.259 53 L HN 0.637 nan 8.230 nan 0.000 0.418 54 Q N 4.383 124.221 119.800 0.065 0.000 2.381 54 Q HA 0.439 4.779 4.340 -0.001 0.000 0.243 54 Q C -0.387 175.592 176.000 -0.035 0.000 1.154 54 Q CA 0.040 55.872 55.803 0.047 0.000 0.899 54 Q CB 0.906 29.718 28.738 0.123 0.000 1.396 54 Q HN 0.771 nan 8.270 nan 0.000 0.485 55 A N 3.665 126.426 122.820 -0.098 0.000 2.294 55 A HA 0.835 5.154 4.320 -0.001 0.000 0.330 55 A C -0.225 177.218 177.584 -0.236 0.000 1.133 55 A CA -0.543 51.389 52.037 -0.174 0.000 0.836 55 A CB 0.955 19.851 19.000 -0.174 0.000 1.190 55 A HN 0.702 nan 8.150 nan 0.000 0.492 56 M N 1.653 121.070 119.600 -0.305 0.000 2.267 56 M HA 0.439 4.919 4.480 -0.001 0.000 0.289 56 M C -0.596 175.483 176.300 -0.369 0.000 1.043 56 M CA -0.325 54.752 55.300 -0.372 0.000 0.928 56 M CB 2.465 34.769 32.600 -0.493 0.000 1.613 56 M HN 0.848 nan 8.290 nan 0.000 0.450 57 T N -0.834 113.499 114.554 -0.367 0.000 2.903 57 T HA 0.720 5.069 4.350 -0.001 0.000 0.299 57 T C -0.929 173.573 174.700 -0.330 0.000 1.093 57 T CA -0.681 61.242 62.100 -0.295 0.000 1.002 57 T CB 1.266 70.032 68.868 -0.170 0.000 1.127 57 T HN 0.295 nan 8.240 nan 0.000 0.488 58 F N 2.390 122.305 119.950 -0.060 0.000 2.424 58 F HA 0.404 4.930 4.527 -0.001 0.000 0.356 58 F C 1.279 177.077 175.800 -0.003 0.000 1.110 58 F CA -0.334 57.659 58.000 -0.012 0.000 1.161 58 F CB 0.345 39.399 39.000 0.090 0.000 1.115 58 F HN 0.705 nan 8.300 nan 0.000 0.507 59 N N 2.211 121.006 118.700 0.159 0.000 2.708 59 N HA -0.224 4.515 4.740 -0.001 0.000 0.251 59 N C 1.093 176.631 175.510 0.048 0.000 1.123 59 N CA 1.416 54.522 53.050 0.095 0.000 0.739 59 N CB -1.184 37.373 38.487 0.116 0.000 1.113 59 N HN 1.080 nan 8.380 nan 0.000 0.561 60 G N -2.635 106.170 108.800 0.008 0.000 2.176 60 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.253 60 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.253 60 G C 0.036 174.921 174.900 -0.025 0.000 0.979 60 G CA 0.909 45.997 45.100 -0.020 0.000 0.641 60 G HN 1.384 nan 8.290 nan 0.000 0.530 61 S N -0.644 115.056 115.700 -0.000 0.000 2.568 61 S HA 0.855 5.325 4.470 -0.001 0.000 0.302 61 S C -0.403 174.171 174.600 -0.044 0.000 1.082 61 S CA -0.807 57.386 58.200 -0.010 0.000 1.009 61 S CB 2.209 65.431 63.200 0.037 0.000 1.069 61 S HN 0.352 nan 8.310 nan 0.000 0.500 62 M N 3.031 122.563 119.600 -0.113 0.000 2.167 62 M HA 0.448 4.928 4.480 -0.001 0.000 0.333 62 M C -2.462 173.846 176.300 0.014 0.000 1.030 62 M CA -2.088 53.078 55.300 -0.223 0.000 0.963 62 M CB 2.210 34.411 32.600 -0.666 0.000 1.589 62 M HN 0.544 nan 8.290 nan 0.000 0.431 63 P HA 0.170 nan 4.420 nan 0.000 0.277 63 P C 0.126 177.522 177.300 0.161 0.000 1.276 63 P CA -0.226 63.049 63.100 0.291 0.000 0.788 63 P CB 0.313 32.162 31.700 0.248 0.000 1.114 64 G N 0.429 109.351 108.800 0.203 0.000 2.690 64 G HA2 0.199 4.159 3.960 -0.001 0.000 0.239 64 G HA3 0.199 4.159 3.960 -0.001 0.000 0.239 64 G C -2.186 172.818 174.900 0.174 0.000 1.233 64 G CA -0.694 44.552 45.100 0.244 0.000 0.847 64 G HN 0.436 nan 8.290 nan 0.000 0.588 65 P HA 0.113 nan 4.420 nan 0.000 0.269 65 P C -0.020 177.379 177.300 0.165 0.000 1.215 65 P CA -0.016 63.175 63.100 0.152 0.000 0.780 65 P CB 0.583 32.365 31.700 0.136 0.000 0.898 66 T N 3.130 117.768 114.554 0.140 0.000 2.794 66 T HA 0.286 4.635 4.350 -0.001 0.000 0.296 66 T C 0.231 175.018 174.700 0.145 0.000 0.949 66 T CA 0.028 62.202 62.100 0.123 0.000 1.101 66 T CB -0.195 68.709 68.868 0.061 0.000 0.905 66 T HN 0.135 nan 8.240 nan 0.000 0.516 67 L N 4.545 125.800 121.223 0.053 0.000 2.289 67 L HA 0.520 4.859 4.340 -0.001 0.000 0.285 67 L C -0.234 176.673 176.870 0.063 0.000 1.049 67 L CA -0.288 54.497 54.840 -0.092 0.000 0.804 67 L CB 1.496 43.171 42.059 -0.641 0.000 1.195 67 L HN 0.369 nan 8.230 nan 0.000 0.428 68 V N 4.320 124.415 119.914 0.301 0.000 2.444 68 V HA 0.772 4.892 4.120 -0.001 0.000 0.294 68 V C -0.110 176.072 176.094 0.147 0.000 1.022 68 V CA -0.688 61.626 62.300 0.024 0.000 0.850 68 V CB 1.862 33.418 31.823 -0.445 0.000 0.992 68 V HN 0.577 nan 8.190 nan 0.000 0.426 69 V N 1.803 121.723 119.914 0.010 0.000 3.119 69 V HA 0.743 4.863 4.120 -0.001 0.000 0.311 69 V C -0.958 175.008 176.094 -0.213 0.000 1.259 69 V CA -0.923 61.373 62.300 -0.008 0.000 1.067 69 V CB 2.254 34.115 31.823 0.064 0.000 1.123 69 V HN 0.838 nan 8.190 nan 0.000 0.463 70 H N -0.263 118.840 119.070 0.055 0.000 2.499 70 H HA 0.539 5.095 4.556 -0.001 0.000 0.340 70 H C -0.230 175.107 175.328 0.015 0.000 1.148 70 H CA -0.254 55.820 56.048 0.043 0.000 1.215 70 H CB 1.408 31.191 29.762 0.035 0.000 1.529 70 H HN 0.920 nan 8.280 nan 0.000 0.510 71 E N 1.222 121.504 120.200 0.136 0.000 2.558 71 E HA 0.054 4.403 4.350 -0.001 0.000 0.255 71 E C 0.658 177.274 176.600 0.026 0.000 0.968 71 E CA 1.074 57.513 56.400 0.065 0.000 0.939 71 E CB -0.006 29.741 29.700 0.077 0.000 0.921 71 E HN 0.956 nan 8.360 nan 0.000 0.477 72 G N 4.110 112.880 108.800 -0.051 0.000 2.241 72 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.244 72 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.244 72 G C -0.009 174.807 174.900 -0.139 0.000 0.998 72 G CA 0.157 45.198 45.100 -0.098 0.000 0.621 72 G HN 0.649 nan 8.290 nan 0.000 0.519 73 D N -0.118 120.235 120.400 -0.078 0.000 2.361 73 D HA 0.494 5.133 4.640 -0.001 0.000 0.239 73 D C 0.071 176.226 176.300 -0.241 0.000 1.200 73 D CA 0.394 54.363 54.000 -0.050 0.000 0.915 73 D CB 0.277 41.086 40.800 0.016 0.000 1.170 73 D HN 0.241 nan 8.370 nan 0.000 0.444 74 Y N -0.644 119.552 120.300 -0.173 0.000 2.377 74 Y HA 0.360 4.909 4.550 -0.000 0.000 0.339 74 Y C 0.208 175.880 175.900 -0.380 0.000 1.011 74 Y CA -0.920 57.008 58.100 -0.285 0.000 1.093 74 Y CB 1.463 39.780 38.460 -0.240 0.000 1.201 74 Y HN -0.068 nan 8.280 nan 0.000 0.455 75 V N 3.675 123.250 119.914 -0.565 0.000 2.407 75 V HA 0.308 4.428 4.120 -0.001 0.000 0.278 75 V C -0.444 175.360 176.094 -0.483 0.000 1.037 75 V CA -0.687 61.249 62.300 -0.606 0.000 0.900 75 V CB 1.339 32.435 31.823 -1.212 0.000 0.983 75 V HN 0.751 nan 8.190 nan 0.000 0.459 76 Q N 4.311 123.988 119.800 -0.205 0.000 2.394 76 Q HA 0.540 4.880 4.340 -0.001 0.000 0.261 76 Q C -1.534 174.458 176.000 -0.013 0.000 1.023 76 Q CA -0.645 55.080 55.803 -0.130 0.000 0.720 76 Q CB 1.633 30.287 28.738 -0.141 0.000 1.241 76 Q HN 0.703 nan 8.270 nan 0.000 0.483 77 L N 3.095 124.323 121.223 0.008 0.000 2.295 77 L HA 0.563 4.903 4.340 -0.001 0.000 0.285 77 L C -0.839 176.079 176.870 0.080 0.000 1.035 77 L CA 0.232 55.122 54.840 0.083 0.000 0.806 77 L CB 2.059 44.178 42.059 0.101 0.000 1.214 77 L HN 0.489 nan 8.230 nan 0.000 0.426 78 T N 6.325 120.927 114.554 0.081 0.000 2.733 78 T HA 0.453 4.803 4.350 -0.001 0.000 0.294 78 T C -0.678 174.074 174.700 0.085 0.000 0.956 78 T CA -0.085 62.059 62.100 0.073 0.000 0.987 78 T CB 0.550 69.451 68.868 0.055 0.000 0.920 78 T HN 0.460 nan 8.240 nan 0.000 0.470 79 L N 6.199 127.478 121.223 0.095 0.000 2.287 79 L HA 0.627 4.967 4.340 -0.001 0.000 0.287 79 L C -0.876 176.051 176.870 0.095 0.000 1.022 79 L CA -0.426 54.481 54.840 0.112 0.000 0.814 79 L CB 1.075 43.218 42.059 0.142 0.000 1.217 79 L HN 0.382 nan 8.230 nan 0.000 0.420 80 V N 4.586 124.552 119.914 0.086 0.000 2.417 80 V HA 0.474 4.594 4.120 -0.001 0.000 0.291 80 V C -0.302 175.827 176.094 0.058 0.000 1.024 80 V CA -0.684 61.655 62.300 0.065 0.000 0.861 80 V CB 1.480 33.334 31.823 0.052 0.000 0.985 80 V HN 0.763 nan 8.190 nan 0.000 0.436 81 N N 6.183 124.920 118.700 0.062 0.000 2.707 81 N HA 0.437 5.177 4.740 -0.001 0.000 0.235 81 N C -2.857 172.684 175.510 0.051 0.000 1.028 81 N CA -2.047 51.043 53.050 0.067 0.000 0.906 81 N CB 1.628 40.188 38.487 0.121 0.000 1.131 81 N HN 0.294 nan 8.380 nan 0.000 0.509 82 P HA 0.079 nan 4.420 nan 0.000 0.269 82 P C 0.158 177.473 177.300 0.026 0.000 1.215 82 P CA -0.087 63.028 63.100 0.024 0.000 0.780 82 P CB 0.711 32.419 31.700 0.013 0.000 0.898 83 A N 1.871 124.704 122.820 0.021 0.000 2.172 83 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 83 A C 1.704 179.298 177.584 0.016 0.000 1.154 83 A CA 1.888 53.936 52.037 0.019 0.000 0.701 83 A CB -1.605 17.404 19.000 0.016 0.000 0.789 83 A HN 0.635 nan 8.150 nan 0.000 0.465 84 T N -1.779 112.783 114.554 0.013 0.000 3.072 84 T HA -0.010 4.340 4.350 -0.001 0.000 0.266 84 T C 0.712 175.418 174.700 0.009 0.000 1.127 84 T CA 0.328 62.433 62.100 0.009 0.000 1.107 84 T CB -0.388 68.481 68.868 0.003 0.000 0.910 84 T HN 0.305 nan 8.240 nan 0.000 0.513 85 N N 0.885 119.595 118.700 0.017 0.000 2.463 85 N HA 0.608 5.347 4.740 -0.001 0.000 0.270 85 N C 0.967 176.494 175.510 0.028 0.000 1.205 85 N CA 0.110 53.176 53.050 0.027 0.000 0.974 85 N CB 1.385 39.909 38.487 0.061 0.000 1.197 85 N HN 0.265 nan 8.380 nan 0.000 0.504 86 A N 0.504 123.339 122.820 0.025 0.000 2.085 86 A HA 0.226 4.546 4.320 -0.001 0.000 0.208 86 A C 0.405 177.983 177.584 -0.010 0.000 1.191 86 A CA 0.648 52.692 52.037 0.012 0.000 0.799 86 A CB 0.179 19.189 19.000 0.018 0.000 0.877 86 A HN 0.481 nan 8.150 nan 0.000 0.473 87 M N 0.353 119.928 119.600 -0.042 0.000 2.644 87 M HA 0.422 4.901 4.480 -0.001 0.000 0.316 87 M C -2.889 173.225 176.300 -0.310 0.000 1.200 87 M CA -2.826 52.377 55.300 -0.162 0.000 0.944 87 M CB 0.927 33.381 32.600 -0.244 0.000 1.691 87 M HN -0.107 nan 8.290 nan 0.000 0.471 88 P HA 0.327 nan 4.420 nan 0.000 0.277 88 P C -1.083 175.931 177.300 -0.477 0.000 1.240 88 P CA 0.194 63.147 63.100 -0.245 0.000 0.798 88 P CB 0.922 32.550 31.700 -0.120 0.000 0.979 89 H N 0.586 119.689 119.070 0.053 0.000 2.966 89 H HA 0.463 5.019 4.556 -0.001 0.000 0.330 89 H C -0.007 175.355 175.328 0.058 0.000 1.292 89 H CA -0.299 55.787 56.048 0.063 0.000 1.127 89 H CB 2.208 31.986 29.762 0.027 0.000 1.863 89 H HN 0.566 nan 8.280 nan 0.000 0.543 90 N N -0.904 117.930 118.700 0.224 0.000 3.449 90 N HA 0.414 5.154 4.740 -0.001 0.000 0.312 90 N C -1.865 173.763 175.510 0.196 0.000 1.557 90 N CA -0.698 52.452 53.050 0.167 0.000 0.864 90 N CB 1.815 40.364 38.487 0.102 0.000 1.799 90 N HN 0.370 nan 8.380 nan 0.000 0.554 91 V N -0.397 119.596 119.914 0.132 0.000 2.777 91 V HA 0.498 4.618 4.120 -0.001 0.000 0.306 91 V C -1.886 174.184 176.094 -0.040 0.000 1.112 91 V CA -0.559 61.772 62.300 0.052 0.000 0.917 91 V CB 1.756 33.574 31.823 -0.009 0.000 1.018 91 V HN 0.910 nan 8.190 nan 0.000 0.426 92 D N 5.569 125.851 120.400 -0.197 0.000 2.414 92 D HA 0.368 5.008 4.640 -0.001 0.000 0.232 92 D C -1.101 174.998 176.300 -0.335 0.000 1.070 92 D CA -0.159 53.709 54.000 -0.219 0.000 0.839 92 D CB 0.972 41.574 40.800 -0.331 0.000 1.079 92 D HN 0.293 nan 8.370 nan 0.000 0.521 93 F N 3.113 122.932 119.950 -0.218 0.000 2.390 93 F HA 0.239 4.765 4.527 -0.001 0.000 0.361 93 F C 1.893 177.595 175.800 -0.164 0.000 1.124 93 F CA -0.432 57.422 58.000 -0.242 0.000 1.149 93 F CB 0.973 39.650 39.000 -0.538 0.000 1.160 93 F HN 0.523 nan 8.300 nan 0.000 0.501 94 H N 2.096 121.167 119.070 0.002 0.000 2.489 94 H HA -0.119 4.436 4.556 -0.001 0.000 0.295 94 H C 2.096 177.365 175.328 -0.097 0.000 1.082 94 H CA 0.521 56.593 56.048 0.040 0.000 1.295 94 H CB 0.302 30.179 29.762 0.191 0.000 1.380 94 H HN 0.902 nan 8.280 nan 0.000 0.548 95 G N 0.178 108.847 108.800 -0.219 0.000 2.679 95 G HA2 0.136 4.096 3.960 -0.001 0.000 0.212 95 G HA3 0.136 4.096 3.960 -0.001 0.000 0.212 95 G C 0.493 175.020 174.900 -0.622 0.000 1.137 95 G CA 0.429 44.969 45.100 -0.932 0.000 0.787 95 G HN 0.370 nan 8.290 nan 0.000 0.534 96 A N -0.663 121.801 122.820 -0.594 0.000 2.281 96 A HA 0.761 5.080 4.320 -0.001 0.000 0.329 96 A C -0.269 177.143 177.584 -0.287 0.000 1.122 96 A CA -0.342 51.313 52.037 -0.636 0.000 0.850 96 A CB 1.191 19.476 19.000 -1.191 0.000 1.207 96 A HN 0.042 nan 8.150 nan 0.000 0.495 97 T N 0.601 115.051 114.554 -0.175 0.000 2.786 97 T HA 0.677 5.027 4.350 -0.001 0.000 0.283 97 T C 0.073 174.740 174.700 -0.055 0.000 0.992 97 T CA 0.606 62.654 62.100 -0.087 0.000 0.954 97 T CB 0.931 69.770 68.868 -0.048 0.000 0.934 97 T HN 2.203 nan 8.240 nan 0.000 0.440 98 G N 1.917 110.691 108.800 -0.043 0.000 2.587 98 G HA2 0.402 4.361 3.960 -0.001 0.000 0.686 98 G HA3 0.402 4.361 3.960 -0.001 0.000 0.686 98 G C 0.173 175.063 174.900 -0.017 0.000 1.236 98 G CA -0.301 44.787 45.100 -0.020 0.000 0.820 98 G HN 1.827 nan 8.290 nan 0.000 0.645 99 A N 0.007 122.825 122.820 -0.003 0.000 2.687 99 A HA 0.109 4.428 4.320 -0.001 0.000 0.299 99 A C 1.402 178.988 177.584 0.004 0.000 1.497 99 A CA 1.507 53.547 52.037 0.006 0.000 0.751 99 A CB -1.919 17.090 19.000 0.015 0.000 1.048 99 A HN 2.575 nan 8.150 nan 0.000 0.464 100 L N -3.683 117.540 121.223 -0.000 0.000 3.678 100 L HA -0.268 4.071 4.340 -0.001 0.000 0.425 100 L C 1.591 178.457 176.870 -0.007 0.000 1.240 100 L CA 0.782 55.624 54.840 0.003 0.000 0.876 100 L CB -2.048 40.021 42.059 0.016 0.000 1.766 100 L HN 2.372 nan 8.230 nan 0.000 0.917 101 G N -1.374 107.408 108.800 -0.029 0.000 2.166 101 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.260 101 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.260 101 G C 1.154 176.030 174.900 -0.039 0.000 0.986 101 G CA 0.837 45.902 45.100 -0.058 0.000 0.683 101 G HN 1.886 nan 8.290 nan 0.000 0.527 102 G N -1.659 107.139 108.800 -0.004 0.000 2.218 102 G HA2 0.158 4.118 3.960 -0.001 0.000 0.216 102 G HA3 0.158 4.118 3.960 -0.001 0.000 0.216 102 G C 1.586 176.522 174.900 0.061 0.000 0.994 102 G CA 1.173 46.303 45.100 0.050 0.000 0.637 102 G HN 1.946 nan 8.290 nan 0.000 0.505 103 A N 0.565 123.407 122.820 0.037 0.000 1.933 103 A HA 0.089 4.409 4.320 -0.001 0.000 0.218 103 A C 2.065 179.674 177.584 0.042 0.000 1.175 103 A CA 2.248 54.309 52.037 0.040 0.000 0.628 103 A CB -0.431 18.584 19.000 0.025 0.000 0.814 103 A HN 0.461 nan 8.150 nan 0.000 0.444 104 K N -0.715 119.705 120.400 0.033 0.000 2.360 104 K HA 0.035 4.355 4.320 -0.001 0.000 0.201 104 K C 0.966 177.588 176.600 0.036 0.000 1.046 104 K CA 0.872 57.177 56.287 0.030 0.000 0.945 104 K CB -0.191 32.323 32.500 0.023 0.000 0.750 104 K HN 0.515 nan 8.250 nan 0.000 0.464 105 L N -0.151 121.099 121.223 0.046 0.000 2.693 105 L HA 0.070 4.410 4.340 -0.001 0.000 0.235 105 L C 0.942 177.850 176.870 0.063 0.000 1.127 105 L CA 0.227 55.098 54.840 0.051 0.000 0.914 105 L CB 0.547 42.640 42.059 0.056 0.000 1.193 105 L HN 0.078 nan 8.230 nan 0.000 0.502 106 T N -5.124 109.472 114.554 0.071 0.000 3.288 106 T HA 0.219 4.568 4.350 -0.001 0.000 0.293 106 T C 0.417 175.166 174.700 0.082 0.000 1.008 106 T CA -0.499 61.652 62.100 0.085 0.000 0.929 106 T CB -0.258 68.678 68.868 0.114 0.000 1.152 106 T HN -0.058 nan 8.240 nan 0.000 0.517 107 N N 3.146 121.883 118.700 0.061 0.000 2.406 107 N HA 0.286 5.025 4.740 -0.001 0.000 0.265 107 N C -0.251 175.290 175.510 0.051 0.000 1.203 107 N CA 0.104 53.184 53.050 0.051 0.000 0.945 107 N CB 1.506 40.011 38.487 0.030 0.000 1.165 107 N HN 0.513 nan 8.380 nan 0.000 0.485 108 V N 0.746 120.700 119.914 0.066 0.000 2.407 108 V HA 0.456 4.576 4.120 -0.001 0.000 0.291 108 V C 0.204 176.331 176.094 0.055 0.000 1.018 108 V CA -1.262 61.078 62.300 0.066 0.000 0.842 108 V CB 1.410 33.285 31.823 0.087 0.000 0.996 108 V HN 0.314 nan 8.190 nan 0.000 0.426 109 N N 4.572 123.291 118.700 0.033 0.000 2.467 109 N HA 0.408 5.147 4.740 -0.001 0.000 0.262 109 N C -2.663 172.868 175.510 0.036 0.000 1.234 109 N CA -1.450 51.612 53.050 0.019 0.000 0.952 109 N CB 0.753 39.245 38.487 0.010 0.000 1.158 109 N HN 0.445 nan 8.380 nan 0.000 0.463 110 P HA 0.059 nan 4.420 nan 0.000 0.265 110 P C 0.688 178.006 177.300 0.030 0.000 1.193 110 P CA 0.690 63.814 63.100 0.040 0.000 0.765 110 P CB 0.291 32.008 31.700 0.029 0.000 0.823 111 G N 1.315 110.134 108.800 0.032 0.000 2.176 111 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.253 111 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.253 111 G C -0.102 174.815 174.900 0.029 0.000 0.979 111 G CA -0.199 44.917 45.100 0.026 0.000 0.641 111 G HN 0.557 nan 8.290 nan 0.000 0.530 112 E N -0.315 119.907 120.200 0.037 0.000 2.359 112 E HA 0.660 5.009 4.350 -0.001 0.000 0.266 112 E C 0.007 176.635 176.600 0.047 0.000 0.920 112 E CA -0.802 55.620 56.400 0.038 0.000 0.788 112 E CB 1.402 31.125 29.700 0.037 0.000 1.279 112 E HN 0.542 nan 8.360 nan 0.000 0.438 113 Q N -0.217 119.610 119.800 0.045 0.000 2.501 113 Q HA 0.855 5.194 4.340 -0.001 0.000 0.288 113 Q C -1.694 174.337 176.000 0.052 0.000 1.051 113 Q CA -1.215 54.620 55.803 0.053 0.000 0.788 113 Q CB 2.239 31.006 28.738 0.048 0.000 1.469 113 Q HN 0.480 nan 8.270 nan 0.000 0.416 114 A N 0.634 123.491 122.820 0.061 0.000 2.556 114 A HA 0.836 5.155 4.320 -0.001 0.000 0.294 114 A C -1.180 176.443 177.584 0.064 0.000 1.091 114 A CA -0.649 51.424 52.037 0.060 0.000 0.704 114 A CB 2.380 21.420 19.000 0.066 0.000 1.300 114 A HN 0.621 nan 8.150 nan 0.000 0.406 115 T N 1.306 115.893 114.554 0.056 0.000 2.841 115 T HA 0.562 4.912 4.350 -0.001 0.000 0.285 115 T C -1.089 173.644 174.700 0.055 0.000 0.991 115 T CA -0.191 61.941 62.100 0.053 0.000 0.966 115 T CB 1.010 69.900 68.868 0.037 0.000 0.962 115 T HN 0.802 nan 8.240 nan 0.000 0.438 116 L N 2.880 124.143 121.223 0.066 0.000 2.362 116 L HA 0.789 5.128 4.340 -0.001 0.000 0.271 116 L C -0.493 176.403 176.870 0.043 0.000 1.002 116 L CA -0.672 54.216 54.840 0.080 0.000 0.818 116 L CB 1.691 43.833 42.059 0.138 0.000 1.298 116 L HN 0.581 nan 8.230 nan 0.000 0.420 117 R N 3.764 124.289 120.500 0.042 0.000 2.621 117 R HA 0.717 5.057 4.340 -0.001 0.000 0.292 117 R C -1.850 174.501 176.300 0.086 0.000 0.969 117 R CA -0.558 55.530 56.100 -0.020 0.000 0.887 117 R CB 1.395 31.672 30.300 -0.038 0.000 1.180 117 R HN 0.679 nan 8.270 nan 0.000 0.450 118 F N 0.269 120.193 119.950 -0.043 0.000 2.613 118 F HA 0.493 5.019 4.527 -0.001 0.000 0.310 118 F C -1.235 174.512 175.800 -0.088 0.000 1.085 118 F CA -1.262 56.706 58.000 -0.053 0.000 0.945 118 F CB 1.251 40.160 39.000 -0.152 0.000 1.298 118 F HN 0.268 nan 8.300 nan 0.000 0.455 119 K N 1.916 122.315 120.400 -0.002 0.000 2.297 119 K HA 0.649 4.968 4.320 -0.001 0.000 0.286 119 K C -0.334 176.174 176.600 -0.153 0.000 1.053 119 K CA -0.411 55.619 56.287 -0.428 0.000 0.940 119 K CB 1.161 33.368 32.500 -0.488 0.000 1.019 119 K HN 0.927 nan 8.250 nan 0.000 0.475 120 A N 4.735 127.394 122.820 -0.268 0.000 3.056 120 A HA 0.063 4.383 4.320 -0.001 0.000 0.274 120 A C 0.172 177.680 177.584 -0.126 0.000 1.661 120 A CA -0.446 51.517 52.037 -0.122 0.000 1.363 120 A CB -0.360 18.558 19.000 -0.135 0.000 1.139 120 A HN 0.862 nan 8.150 nan 0.000 0.598 121 D N 0.284 120.617 120.400 -0.112 0.000 2.339 121 D HA 0.021 4.660 4.640 -0.001 0.000 0.217 121 D C 0.391 176.681 176.300 -0.018 0.000 1.050 121 D CA 0.278 54.230 54.000 -0.079 0.000 0.856 121 D CB 0.131 40.882 40.800 -0.082 0.000 0.922 121 D HN 0.472 nan 8.370 nan 0.000 0.518 122 R N 0.284 120.785 120.500 0.001 0.000 2.532 122 R HA 0.405 4.744 4.340 -0.001 0.000 0.297 122 R C -0.448 175.985 176.300 0.222 0.000 0.984 122 R CA -0.618 55.546 56.100 0.107 0.000 0.884 122 R CB 1.997 32.387 30.300 0.149 0.000 1.182 122 R HN 0.074 nan 8.270 nan 0.000 0.442 123 S N 1.111 116.934 115.700 0.204 0.000 2.592 123 S HA 0.812 5.282 4.470 -0.001 0.000 0.271 123 S C 0.495 175.139 174.600 0.073 0.000 1.326 123 S CA 0.212 58.546 58.200 0.223 0.000 1.024 123 S CB 1.575 64.903 63.200 0.214 0.000 0.921 123 S HN 0.917 nan 8.310 nan 0.000 0.527 124 G N 0.945 109.656 108.800 -0.149 0.000 2.361 124 G HA2 0.336 4.296 3.960 -0.001 0.000 0.331 124 G HA3 0.336 4.296 3.960 -0.001 0.000 0.331 124 G C -0.623 173.855 174.900 -0.705 0.000 1.324 124 G CA -0.431 44.049 45.100 -1.034 0.000 0.984 124 G HN 1.488 nan 8.290 nan 0.000 0.586 125 T N -1.367 112.674 114.554 -0.855 0.000 2.799 125 T HA 0.739 5.089 4.350 -0.001 0.000 0.286 125 T C -0.747 173.663 174.700 -0.484 0.000 0.973 125 T CA -0.387 61.480 62.100 -0.389 0.000 1.035 125 T CB 1.048 69.763 68.868 -0.255 0.000 0.932 125 T HN 0.680 nan 8.240 nan 0.000 0.469 126 F N 1.202 121.123 119.950 -0.048 0.000 2.556 126 F HA 0.510 5.037 4.527 -0.000 0.000 0.314 126 F C 0.035 175.816 175.800 -0.031 0.000 1.106 126 F CA -1.413 56.592 58.000 0.009 0.000 0.911 126 F CB 1.841 40.886 39.000 0.075 0.000 1.190 126 F HN 0.364 nan 8.300 nan 0.000 0.448 127 V N 3.269 123.213 119.914 0.050 0.000 2.740 127 V HA 0.044 4.164 4.120 -0.001 0.000 0.303 127 V C -0.577 175.328 176.094 -0.316 0.000 1.054 127 V CA -0.135 62.030 62.300 -0.226 0.000 1.106 127 V CB 0.249 31.885 31.823 -0.312 0.000 0.957 127 V HN 0.644 nan 8.190 nan 0.000 0.486 128 Y N 3.250 123.339 120.300 -0.351 0.000 2.468 128 Y HA 0.869 5.419 4.550 -0.000 0.000 0.342 128 Y C -0.420 175.277 175.900 -0.338 0.000 1.021 128 Y CA -1.354 56.394 58.100 -0.587 0.000 1.079 128 Y CB 1.379 39.188 38.460 -1.084 0.000 1.226 128 Y HN 0.856 nan 8.280 nan 0.000 0.460 129 H N -0.003 118.990 119.070 -0.128 0.000 3.042 129 H HA 0.489 5.044 4.556 -0.001 0.000 0.346 129 H C -1.470 173.982 175.328 0.207 0.000 1.294 129 H CA -1.535 54.564 56.048 0.085 0.000 1.141 129 H CB 0.731 30.497 29.762 0.006 0.000 1.872 129 H HN 1.123 nan 8.280 nan 0.000 0.541 130 C N 1.780 121.356 119.300 0.460 0.000 2.652 130 C HA 0.750 5.210 4.460 -0.001 0.000 0.412 130 C C 0.695 175.882 174.990 0.329 0.000 1.294 130 C CA 0.711 59.927 59.018 0.331 0.000 2.127 130 C CB -1.014 26.889 27.740 0.273 0.000 2.691 130 C HN 0.975 nan 8.230 nan 0.000 0.615 131 A N 6.800 129.730 122.820 0.183 0.000 3.277 131 A HA 0.495 4.814 4.320 -0.001 0.000 0.281 131 A C -2.835 174.766 177.584 0.028 0.000 1.179 131 A CA -0.621 51.499 52.037 0.140 0.000 0.879 131 A CB 0.298 19.403 19.000 0.175 0.000 1.374 131 A HN 0.757 nan 8.150 nan 0.000 0.590 132 P HA 0.244 nan 4.420 nan 0.000 0.285 132 P C -0.168 177.075 177.300 -0.095 0.000 1.259 132 P CA -0.080 62.945 63.100 -0.125 0.000 0.794 132 P CB 0.917 32.431 31.700 -0.310 0.000 0.940 133 E N 1.731 121.900 120.200 -0.051 0.000 2.529 133 E HA 0.171 4.520 4.350 -0.001 0.000 0.259 133 E C 1.210 177.791 176.600 -0.032 0.000 0.966 133 E CA 1.028 57.413 56.400 -0.025 0.000 0.937 133 E CB -0.523 29.169 29.700 -0.014 0.000 0.923 133 E HN 0.793 nan 8.360 nan 0.000 0.468 134 G N 4.048 112.844 108.800 -0.007 0.000 2.212 134 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.266 134 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.266 134 G C 0.548 175.467 174.900 0.032 0.000 0.978 134 G CA 0.744 45.849 45.100 0.008 0.000 0.632 134 G HN 0.588 nan 8.290 nan 0.000 0.537 135 M N 0.068 119.671 119.600 0.005 0.000 2.747 135 M HA 0.409 4.888 4.480 -0.001 0.000 0.402 135 M C 1.535 177.878 176.300 0.072 0.000 1.238 135 M CA -0.291 55.055 55.300 0.077 0.000 0.877 135 M CB 0.784 33.382 32.600 -0.002 0.000 1.424 135 M HN -0.042 nan 8.290 nan 0.000 0.511 136 V N 2.108 122.059 119.914 0.063 0.000 2.237 136 V HA -0.123 3.997 4.120 -0.001 0.000 0.245 136 V C -0.260 175.921 176.094 0.145 0.000 1.046 136 V CA 2.134 64.483 62.300 0.081 0.000 1.007 136 V CB -1.662 30.213 31.823 0.086 0.000 0.638 136 V HN 0.327 nan 8.190 nan 0.000 0.445 137 P HA -0.194 nan 4.420 nan 0.000 0.217 137 P C 1.414 178.867 177.300 0.255 0.000 1.150 137 P CA 1.635 64.819 63.100 0.140 0.000 0.832 137 P CB -0.191 31.556 31.700 0.078 0.000 0.787 138 W N 1.048 122.434 121.300 0.144 0.000 2.358 138 W HA -0.145 4.515 4.660 -0.001 0.000 0.303 138 W C 2.423 179.083 176.519 0.235 0.000 1.208 138 W CA 1.518 58.982 57.345 0.198 0.000 1.274 138 W CB -1.358 28.294 29.460 0.320 0.000 1.138 138 W HN 0.114 nan 8.180 nan 0.000 0.515 139 H N -1.317 117.751 119.070 -0.003 0.000 2.357 139 H HA -0.140 4.416 4.556 -0.001 0.000 0.301 139 H C 2.166 177.455 175.328 -0.065 0.000 1.082 139 H CA 1.831 57.776 56.048 -0.172 0.000 1.342 139 H CB -0.297 29.435 29.762 -0.049 0.000 1.389 139 H HN -0.021 nan 8.280 nan 0.000 0.511 140 V N 1.221 121.230 119.914 0.158 0.000 2.261 140 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 140 V C 2.811 178.994 176.094 0.148 0.000 1.047 140 V CA 1.763 64.133 62.300 0.116 0.000 1.015 140 V CB -0.554 31.275 31.823 0.009 0.000 0.642 140 V HN 0.409 nan 8.190 nan 0.000 0.446 141 V N -2.298 117.717 119.914 0.168 0.000 2.970 141 V HA -0.052 4.068 4.120 -0.001 0.000 0.260 141 V C 1.939 178.144 176.094 0.185 0.000 1.100 141 V CA 1.915 64.362 62.300 0.246 0.000 1.122 141 V CB -0.394 31.631 31.823 0.336 0.000 0.721 141 V HN 0.459 nan 8.190 nan 0.000 0.483 142 S N 0.533 116.255 115.700 0.037 0.000 2.562 142 S HA 0.435 4.904 4.470 -0.001 0.000 0.221 142 S C 1.542 176.036 174.600 -0.176 0.000 0.975 142 S CA 0.897 59.034 58.200 -0.105 0.000 0.918 142 S CB 0.390 63.379 63.200 -0.351 0.000 0.772 142 S HN 1.262 nan 8.310 nan 0.000 0.531 143 G N 0.706 109.442 108.800 -0.107 0.000 2.273 143 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.162 143 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.162 143 G C 0.034 174.902 174.900 -0.054 0.000 1.006 143 G CA -0.709 44.249 45.100 -0.237 0.000 0.704 143 G HN 0.385 nan 8.290 nan 0.000 0.487 144 L N 3.265 124.479 121.223 -0.014 0.000 2.391 144 L HA 0.534 4.874 4.340 -0.001 0.000 0.249 144 L C 0.695 177.791 176.870 0.377 0.000 1.308 144 L CA 0.494 55.345 54.840 0.019 0.000 1.209 144 L CB 0.040 41.967 42.059 -0.220 0.000 1.401 144 L HN 0.447 nan 8.230 nan 0.000 0.416 145 S N -0.222 115.717 115.700 0.398 0.000 2.570 145 S HA 0.956 5.426 4.470 -0.001 0.000 0.270 145 S C -0.491 174.023 174.600 -0.144 0.000 1.149 145 S CA -0.255 58.016 58.200 0.119 0.000 0.837 145 S CB 2.488 65.706 63.200 0.031 0.000 1.124 145 S HN 0.376 nan 8.310 nan 0.000 0.465 146 G N 0.068 108.376 108.800 -0.820 0.000 2.561 146 G HA2 0.642 4.601 3.960 -0.001 0.000 0.310 146 G HA3 0.642 4.601 3.960 -0.001 0.000 0.310 146 G C -1.611 172.750 174.900 -0.898 0.000 1.292 146 G CA -0.552 44.033 45.100 -0.858 0.000 0.811 146 G HN 0.880 nan 8.290 nan 0.000 0.482 147 T N 0.411 114.750 114.554 -0.358 0.000 2.841 147 T HA 0.539 4.889 4.350 -0.001 0.000 0.283 147 T C -1.034 173.783 174.700 0.195 0.000 1.000 147 T CA -0.273 61.787 62.100 -0.067 0.000 0.977 147 T CB 1.667 70.508 68.868 -0.045 0.000 0.979 147 T HN 0.612 nan 8.240 nan 0.000 0.446 148 L N 4.089 125.479 121.223 0.279 0.000 2.272 148 L HA 0.698 5.038 4.340 -0.001 0.000 0.289 148 L C -0.481 176.520 176.870 0.219 0.000 1.032 148 L CA -0.492 54.506 54.840 0.265 0.000 0.810 148 L CB 0.975 43.263 42.059 0.382 0.000 1.205 148 L HN 0.734 nan 8.230 nan 0.000 0.422 149 M N 5.895 125.565 119.600 0.116 0.000 2.129 149 M HA 0.528 5.007 4.480 -0.001 0.000 0.348 149 M C -1.512 174.846 176.300 0.097 0.000 1.116 149 M CA -0.574 54.785 55.300 0.099 0.000 1.022 149 M CB 1.165 33.773 32.600 0.013 0.000 1.599 149 M HN 0.429 nan 8.290 nan 0.000 0.449 150 V N 7.128 127.153 119.914 0.186 0.000 2.293 150 V HA 0.355 4.475 4.120 -0.001 0.000 0.275 150 V C -0.137 176.072 176.094 0.193 0.000 1.021 150 V CA -0.637 61.752 62.300 0.148 0.000 0.815 150 V CB 0.804 32.744 31.823 0.195 0.000 1.025 150 V HN 0.826 nan 8.190 nan 0.000 0.448 151 L N 7.025 128.281 121.223 0.056 0.000 2.371 151 L HA 0.428 4.768 4.340 -0.001 0.000 0.272 151 L C -2.156 174.775 176.870 0.102 0.000 1.124 151 L CA -1.711 53.158 54.840 0.049 0.000 0.816 151 L CB 1.286 43.303 42.059 -0.070 0.000 1.129 151 L HN 0.372 nan 8.230 nan 0.000 0.448 152 P HA 0.109 nan 4.420 nan 0.000 0.269 152 P C 0.091 177.460 177.300 0.114 0.000 1.209 152 P CA -0.283 62.866 63.100 0.081 0.000 0.776 152 P CB 0.546 32.261 31.700 0.026 0.000 0.876 153 R N 1.385 121.946 120.500 0.101 0.000 2.105 153 R HA -0.164 4.176 4.340 -0.001 0.000 0.239 153 R C 0.774 177.089 176.300 0.025 0.000 1.135 153 R CA 1.559 57.701 56.100 0.069 0.000 0.967 153 R CB -0.459 29.852 30.300 0.018 0.000 0.861 153 R HN 0.539 nan 8.270 nan 0.000 0.442 154 D N -0.240 120.169 120.400 0.015 0.000 2.395 154 D HA 0.148 4.788 4.640 -0.001 0.000 0.226 154 D C 0.126 176.419 176.300 -0.012 0.000 1.146 154 D CA 0.487 54.484 54.000 -0.006 0.000 0.830 154 D CB 0.156 40.950 40.800 -0.010 0.000 0.958 154 D HN 0.359 nan 8.370 nan 0.000 0.501 155 G N -0.072 108.727 108.800 -0.003 0.000 2.828 155 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.463 155 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.463 155 G C -0.330 174.516 174.900 -0.090 0.000 1.394 155 G CA -0.477 44.599 45.100 -0.040 0.000 0.862 155 G HN 0.267 nan 8.290 nan 0.000 0.540 156 L N 0.482 121.619 121.223 -0.143 0.000 2.461 156 L HA 0.451 4.791 4.340 -0.001 0.000 0.272 156 L C 0.652 177.496 176.870 -0.043 0.000 1.197 156 L CA -0.144 54.585 54.840 -0.185 0.000 0.836 156 L CB 0.527 42.450 42.059 -0.227 0.000 1.105 156 L HN 0.457 nan 8.230 nan 0.000 0.477 157 K N 1.486 121.898 120.400 0.020 0.000 2.422 157 K HA 0.316 4.635 4.320 -0.001 0.000 0.251 157 K C -1.002 175.548 176.600 -0.085 0.000 0.933 157 K CA -0.867 55.408 56.287 -0.021 0.000 0.798 157 K CB 2.229 34.720 32.500 -0.015 0.000 1.238 157 K HN 0.593 nan 8.250 nan 0.000 0.428 158 D N 1.214 121.423 120.400 -0.318 0.000 2.414 158 D HA 0.144 4.784 4.640 -0.001 0.000 0.251 158 D C -1.697 174.367 176.300 -0.393 0.000 1.252 158 D CA -1.458 52.137 54.000 -0.675 0.000 0.999 158 D CB 0.253 40.453 40.800 -0.999 0.000 1.093 158 D HN 0.072 nan 8.370 nan 0.000 0.515 159 P HA -0.064 nan 4.420 nan 0.000 0.221 159 P C 0.346 177.594 177.300 -0.086 0.000 1.145 159 P CA 1.201 64.204 63.100 -0.163 0.000 0.795 159 P CB 0.160 31.812 31.700 -0.080 0.000 0.775 160 E N -1.735 118.407 120.200 -0.096 0.000 2.465 160 E HA 0.275 4.624 4.350 -0.001 0.000 0.191 160 E C 1.357 177.928 176.600 -0.049 0.000 1.053 160 E CA 0.487 56.858 56.400 -0.047 0.000 0.869 160 E CB -0.718 28.967 29.700 -0.024 0.000 0.977 160 E HN 0.122 nan 8.360 nan 0.000 0.483 161 G N 0.993 109.751 108.800 -0.070 0.000 2.159 161 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.256 161 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.256 161 G C 0.091 174.958 174.900 -0.055 0.000 0.977 161 G CA 0.186 45.256 45.100 -0.050 0.000 0.652 161 G HN 0.245 nan 8.290 nan 0.000 0.531 162 K N 1.511 121.865 120.400 -0.077 0.000 2.237 162 K HA 0.446 4.766 4.320 -0.001 0.000 0.270 162 K C -2.083 174.475 176.600 -0.070 0.000 1.015 162 K CA -1.477 54.773 56.287 -0.061 0.000 0.949 162 K CB 1.005 33.475 32.500 -0.050 0.000 0.976 162 K HN 0.106 nan 8.250 nan 0.000 0.472 163 P HA 0.105 nan 4.420 nan 0.000 0.275 163 P C -0.877 176.425 177.300 0.004 0.000 1.227 163 P CA 0.098 63.184 63.100 -0.023 0.000 0.781 163 P CB 0.680 32.370 31.700 -0.017 0.000 0.906 164 L N 3.433 124.668 121.223 0.020 0.000 2.354 164 L HA 0.561 4.901 4.340 -0.001 0.000 0.264 164 L C 0.437 177.387 176.870 0.133 0.000 1.008 164 L CA -0.817 54.068 54.840 0.075 0.000 0.819 164 L CB 2.039 44.116 42.059 0.030 0.000 1.339 164 L HN 0.608 nan 8.230 nan 0.000 0.420 165 H N 0.559 119.643 119.070 0.023 0.000 2.985 165 H HA 0.489 5.045 4.556 -0.001 0.000 0.360 165 H C -1.925 173.450 175.328 0.077 0.000 1.221 165 H CA -0.839 55.186 56.048 -0.038 0.000 1.121 165 H CB 1.760 31.456 29.762 -0.110 0.000 1.854 165 H HN 0.500 nan 8.280 nan 0.000 0.551 166 Y N -0.531 119.700 120.300 -0.116 0.000 2.485 166 Y HA 0.422 4.972 4.550 -0.001 0.000 0.345 166 Y C 0.008 175.902 175.900 -0.011 0.000 0.998 166 Y CA -1.111 56.897 58.100 -0.154 0.000 1.059 166 Y CB 1.243 39.657 38.460 -0.077 0.000 1.234 166 Y HN 0.434 nan 8.280 nan 0.000 0.461 167 D N 1.389 121.846 120.400 0.096 0.000 2.301 167 D HA 0.028 4.668 4.640 -0.001 0.000 0.206 167 D C 0.084 176.415 176.300 0.052 0.000 0.979 167 D CA 0.796 54.838 54.000 0.070 0.000 0.874 167 D CB 0.422 41.272 40.800 0.083 0.000 0.968 167 D HN 0.739 nan 8.370 nan 0.000 0.510 168 R N -0.347 120.204 120.500 0.085 0.000 2.668 168 R HA 0.744 5.084 4.340 -0.001 0.000 0.272 168 R C -1.476 174.789 176.300 -0.058 0.000 1.019 168 R CA -0.983 55.100 56.100 -0.029 0.000 0.894 168 R CB 1.805 31.985 30.300 -0.199 0.000 1.228 168 R HN -0.157 nan 8.270 nan 0.000 0.460 169 A N 2.147 124.877 122.820 -0.149 0.000 2.330 169 A HA 0.719 5.039 4.320 -0.001 0.000 0.327 169 A C -1.631 175.750 177.584 -0.338 0.000 1.155 169 A CA -0.643 51.258 52.037 -0.225 0.000 0.803 169 A CB 0.883 19.813 19.000 -0.116 0.000 1.208 169 A HN 0.590 nan 8.150 nan 0.000 0.477 170 Y N -0.206 120.072 120.300 -0.036 0.000 2.485 170 Y HA 0.657 5.207 4.550 -0.001 0.000 0.345 170 Y C 0.569 176.430 175.900 -0.067 0.000 0.998 170 Y CA -0.568 57.509 58.100 -0.038 0.000 1.059 170 Y CB 2.584 41.011 38.460 -0.055 0.000 1.234 170 Y HN 0.581 nan 8.280 nan 0.000 0.461 171 T N 4.011 118.642 114.554 0.127 0.000 2.786 171 T HA 0.714 5.063 4.350 -0.001 0.000 0.283 171 T C -1.240 173.437 174.700 -0.039 0.000 0.992 171 T CA -0.381 61.733 62.100 0.023 0.000 0.954 171 T CB -0.091 68.792 68.868 0.025 0.000 0.934 171 T HN 0.398 nan 8.240 nan 0.000 0.440 172 I N 4.364 124.843 120.570 -0.153 0.000 2.418 172 I HA 0.536 4.706 4.170 -0.001 0.000 0.287 172 I C 0.669 176.553 176.117 -0.388 0.000 1.008 172 I CA -0.381 60.724 61.300 -0.324 0.000 1.104 172 I CB 2.014 39.666 38.000 -0.579 0.000 1.264 172 I HN 0.718 nan 8.210 nan 0.000 0.438 173 G N 4.348 113.020 108.800 -0.214 0.000 2.368 173 G HA2 0.536 4.495 3.960 -0.001 0.000 0.320 173 G HA3 0.536 4.495 3.960 -0.001 0.000 0.320 173 G C -0.935 173.847 174.900 -0.196 0.000 1.158 173 G CA -0.384 44.587 45.100 -0.216 0.000 0.912 173 G HN 0.590 nan 8.290 nan 0.000 0.456 174 E N 1.971 121.958 120.200 -0.355 0.000 2.151 174 E HA 0.517 4.867 4.350 -0.001 0.000 0.275 174 E C -1.308 175.053 176.600 -0.399 0.000 0.936 174 E CA -0.709 55.655 56.400 -0.059 0.000 0.777 174 E CB 0.940 30.763 29.700 0.205 0.000 1.108 174 E HN 0.270 nan 8.360 nan 0.000 0.401 175 F N 4.115 124.114 119.950 0.081 0.000 2.434 175 F HA 0.166 4.692 4.527 -0.000 0.000 0.355 175 F C -0.261 175.544 175.800 0.007 0.000 1.115 175 F CA -1.145 56.877 58.000 0.036 0.000 1.010 175 F CB 1.150 40.158 39.000 0.014 0.000 1.234 175 F HN 0.360 nan 8.300 nan 0.000 0.439 176 D N 4.908 125.373 120.400 0.109 0.000 2.358 176 D HA 0.211 4.850 4.640 -0.001 0.000 0.258 176 D C -0.401 175.860 176.300 -0.065 0.000 1.223 176 D CA 0.093 54.087 54.000 -0.010 0.000 0.886 176 D CB 1.169 41.980 40.800 0.019 0.000 1.120 176 D HN 0.388 nan 8.370 nan 0.000 0.482 177 L N 1.744 122.829 121.223 -0.229 0.000 2.331 177 L HA 0.369 4.708 4.340 -0.001 0.000 0.275 177 L C -0.669 175.923 176.870 -0.465 0.000 1.022 177 L CA -1.202 53.534 54.840 -0.173 0.000 0.812 177 L CB 1.186 43.202 42.059 -0.071 0.000 1.257 177 L HN 0.344 nan 8.230 nan 0.000 0.435 178 Y N 2.522 122.887 120.300 0.109 0.000 2.748 178 Y HA 0.373 4.923 4.550 -0.001 0.000 0.359 178 Y C -0.252 175.724 175.900 0.127 0.000 1.030 178 Y CA -0.697 57.472 58.100 0.116 0.000 1.169 178 Y CB 0.603 39.123 38.460 0.099 0.000 1.127 178 Y HN 0.257 nan 8.280 nan 0.000 0.644 179 I N 4.194 124.879 120.570 0.193 0.000 2.325 179 I HA 0.278 4.448 4.170 -0.001 0.000 0.291 179 I C -2.315 174.006 176.117 0.339 0.000 1.019 179 I CA -2.847 58.571 61.300 0.196 0.000 1.302 179 I CB 0.626 38.601 38.000 -0.041 0.000 1.401 179 I HN 0.214 nan 8.210 nan 0.000 0.485 180 P HA 0.288 nan 4.420 nan 0.000 0.272 180 P C -0.580 176.889 177.300 0.282 0.000 1.230 180 P CA -0.402 62.870 63.100 0.287 0.000 0.788 180 P CB 0.945 32.814 31.700 0.282 0.000 0.949 181 K N 0.320 120.808 120.400 0.147 0.000 2.267 181 K HA 0.675 4.994 4.320 -0.001 0.000 0.246 181 K C 0.350 176.954 176.600 0.007 0.000 0.954 181 K CA -0.826 55.474 56.287 0.022 0.000 0.824 181 K CB 1.811 34.258 32.500 -0.089 0.000 1.167 181 K HN 0.556 nan 8.250 nan 0.000 0.431 182 G N 0.601 109.382 108.800 -0.030 0.000 2.531 182 G HA2 0.238 4.197 3.960 -0.001 0.000 0.313 182 G HA3 0.238 4.197 3.960 -0.001 0.000 0.313 182 G C -1.667 173.213 174.900 -0.034 0.000 1.238 182 G CA -1.139 43.945 45.100 -0.026 0.000 0.994 182 G HN 0.366 nan 8.290 nan 0.000 0.493 183 P HA -0.069 nan 4.420 nan 0.000 0.220 183 P C 0.813 178.092 177.300 -0.035 0.000 1.148 183 P CA 1.313 64.398 63.100 -0.026 0.000 0.803 183 P CB 0.079 31.768 31.700 -0.018 0.000 0.782 184 D N -0.905 119.471 120.400 -0.041 0.000 2.363 184 D HA 0.032 4.672 4.640 -0.001 0.000 0.226 184 D C 1.475 177.735 176.300 -0.066 0.000 1.020 184 D CA 0.760 54.732 54.000 -0.046 0.000 0.892 184 D CB -1.144 39.631 40.800 -0.041 0.000 0.900 184 D HN 0.263 nan 8.370 nan 0.000 0.531 185 G N -0.041 108.709 108.800 -0.083 0.000 2.148 185 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.254 185 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.254 185 G C 0.096 174.876 174.900 -0.199 0.000 0.981 185 G CA 0.345 45.369 45.100 -0.126 0.000 0.670 185 G HN 0.500 nan 8.290 nan 0.000 0.528 186 K N -0.505 119.797 120.400 -0.165 0.000 2.098 186 K HA 0.537 4.856 4.320 -0.001 0.000 0.258 186 K C -0.001 176.486 176.600 -0.189 0.000 0.973 186 K CA -0.944 55.232 56.287 -0.186 0.000 0.898 186 K CB 0.849 33.302 32.500 -0.078 0.000 1.057 186 K HN 0.116 nan 8.250 nan 0.000 0.447 187 Y N 1.760 122.064 120.300 0.007 0.000 2.597 187 Y HA -0.035 4.514 4.550 -0.001 0.000 0.336 187 Y C 0.752 176.624 175.900 -0.046 0.000 1.216 187 Y CA 0.357 58.464 58.100 0.013 0.000 1.463 187 Y CB 0.258 38.749 38.460 0.051 0.000 1.303 187 Y HN 0.238 nan 8.280 nan 0.000 0.576 188 K N 2.250 122.703 120.400 0.089 0.000 2.218 188 K HA 0.126 4.445 4.320 -0.001 0.000 0.276 188 K C -0.791 175.643 176.600 -0.278 0.000 1.022 188 K CA -0.579 55.598 56.287 -0.182 0.000 0.946 188 K CB 0.581 32.874 32.500 -0.346 0.000 1.000 188 K HN 0.538 nan 8.250 nan 0.000 0.468 189 D N 2.159 122.348 120.400 -0.352 0.000 2.391 189 D HA 0.211 4.850 4.640 -0.001 0.000 0.245 189 D C -1.392 174.699 176.300 -0.348 0.000 1.069 189 D CA -0.429 53.434 54.000 -0.229 0.000 0.831 189 D CB 0.613 41.357 40.800 -0.093 0.000 1.204 189 D HN 0.249 nan 8.370 nan 0.000 0.503 190 Y N 1.087 121.415 120.300 0.046 0.000 2.409 190 Y HA 0.497 5.046 4.550 -0.001 0.000 0.339 190 Y C 1.229 177.154 175.900 0.041 0.000 1.033 190 Y CA -0.905 57.225 58.100 0.049 0.000 1.094 190 Y CB 2.166 40.667 38.460 0.067 0.000 1.210 190 Y HN 0.469 nan 8.280 nan 0.000 0.456 191 A N 1.174 124.111 122.820 0.196 0.000 1.970 191 A HA 0.071 4.391 4.320 -0.001 0.000 0.216 191 A C 0.907 178.560 177.584 0.113 0.000 1.170 191 A CA 1.541 53.648 52.037 0.117 0.000 0.645 191 A CB -0.479 18.573 19.000 0.087 0.000 0.816 191 A HN 0.712 nan 8.150 nan 0.000 0.447 192 T N -4.832 109.806 114.554 0.140 0.000 2.901 192 T HA 0.487 4.837 4.350 -0.001 0.000 0.293 192 T C 0.635 175.408 174.700 0.122 0.000 1.084 192 T CA -0.174 61.991 62.100 0.107 0.000 1.008 192 T CB 1.122 70.040 68.868 0.084 0.000 1.170 192 T HN 0.142 nan 8.240 nan 0.000 0.509 193 L N 1.824 123.112 121.223 0.108 0.000 2.017 193 L HA 0.159 4.499 4.340 -0.001 0.000 0.208 193 L C 2.761 179.778 176.870 0.246 0.000 1.073 193 L CA 2.599 57.533 54.840 0.158 0.000 0.745 193 L CB -1.342 40.770 42.059 0.089 0.000 0.894 193 L HN 0.948 nan 8.230 nan 0.000 0.432 194 A N -0.829 122.099 122.820 0.180 0.000 1.940 194 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 194 A C 2.151 179.756 177.584 0.036 0.000 1.176 194 A CA 1.854 53.972 52.037 0.135 0.000 0.631 194 A CB -0.674 18.370 19.000 0.075 0.000 0.814 194 A HN 0.641 nan 8.150 nan 0.000 0.446 195 E N 0.194 120.406 120.200 0.020 0.000 2.268 195 E HA -0.122 4.228 4.350 -0.001 0.000 0.195 195 E C 2.120 178.515 176.600 -0.341 0.000 0.995 195 E CA 1.124 57.505 56.400 -0.032 0.000 0.836 195 E CB -0.126 29.643 29.700 0.115 0.000 0.763 195 E HN 0.818 nan 8.360 nan 0.000 0.491 196 S N -0.246 115.131 115.700 -0.537 0.000 2.489 196 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 196 S C 1.801 176.086 174.600 -0.525 0.000 0.995 196 S CA 0.077 57.654 58.200 -1.038 0.000 0.934 196 S CB -0.271 62.590 63.200 -0.566 0.000 0.771 196 S HN 0.364 nan 8.310 nan 0.000 0.522 197 Y N 3.059 123.032 120.300 -0.544 0.000 2.049 197 Y HA 0.021 4.571 4.550 -0.001 0.000 0.277 197 Y C 2.514 178.066 175.900 -0.581 0.000 1.143 197 Y CA 1.539 59.125 58.100 -0.857 0.000 1.115 197 Y CB -1.188 36.674 38.460 -0.997 0.000 0.975 197 Y HN 0.245 nan 8.280 nan 0.000 0.487 198 G N -0.132 108.348 108.800 -0.532 0.000 2.476 198 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.218 198 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.218 198 G C 1.348 176.037 174.900 -0.352 0.000 1.164 198 G CA 1.295 46.115 45.100 -0.467 0.000 0.768 198 G HN 0.451 nan 8.290 nan 0.000 0.560 199 D N 0.015 120.278 120.400 -0.228 0.000 2.117 199 D HA -0.061 4.578 4.640 -0.001 0.000 0.197 199 D C 2.737 178.970 176.300 -0.112 0.000 0.987 199 D CA 1.428 55.371 54.000 -0.095 0.000 0.829 199 D CB -0.602 40.237 40.800 0.066 0.000 0.961 199 D HN 0.234 nan 8.370 nan 0.000 0.460 200 T N 0.389 114.823 114.554 -0.201 0.000 2.821 200 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 200 T C 2.224 176.807 174.700 -0.196 0.000 1.046 200 T CA 0.541 62.568 62.100 -0.121 0.000 1.139 200 T CB -0.245 68.561 68.868 -0.104 0.000 0.871 200 T HN -0.030 nan 8.240 nan 0.000 0.454 201 V N 1.697 121.362 119.914 -0.414 0.000 2.392 201 V HA -0.184 3.936 4.120 -0.001 0.000 0.249 201 V C 2.772 178.733 176.094 -0.221 0.000 1.059 201 V CA 1.495 63.567 62.300 -0.380 0.000 1.051 201 V CB -0.551 30.927 31.823 -0.575 0.000 0.658 201 V HN 0.415 nan 8.190 nan 0.000 0.455 202 Q N -0.383 119.311 119.800 -0.178 0.000 2.084 202 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 202 Q C 2.383 178.359 176.000 -0.041 0.000 0.978 202 Q CA 1.627 57.373 55.803 -0.095 0.000 0.844 202 Q CB -0.716 27.982 28.738 -0.067 0.000 0.898 202 Q HN 0.583 nan 8.270 nan 0.000 0.426 203 V N 1.044 120.958 119.914 0.000 0.000 2.295 203 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 203 V C 2.412 178.545 176.094 0.065 0.000 1.049 203 V CA 1.779 64.135 62.300 0.093 0.000 1.024 203 V CB -0.665 31.277 31.823 0.199 0.000 0.648 203 V HN 0.310 nan 8.190 nan 0.000 0.447 204 M N -0.450 119.079 119.600 -0.119 0.000 2.106 204 M HA -0.245 4.234 4.480 -0.001 0.000 0.259 204 M C 2.388 178.538 176.300 -0.250 0.000 1.068 204 M CA 1.985 57.013 55.300 -0.454 0.000 1.100 204 M CB -0.548 31.782 32.600 -0.450 0.000 1.351 204 M HN 0.191 nan 8.290 nan 0.000 0.404 205 R N -0.252 120.167 120.500 -0.136 0.000 2.237 205 R HA -0.089 4.251 4.340 -0.001 0.000 0.219 205 R C 2.230 178.510 176.300 -0.032 0.000 1.080 205 R CA 1.691 57.743 56.100 -0.081 0.000 0.995 205 R CB -0.661 29.597 30.300 -0.070 0.000 0.875 205 R HN 0.557 nan 8.270 nan 0.000 0.462 206 T N -1.343 113.211 114.554 0.001 0.000 3.035 206 T HA -0.001 4.349 4.350 -0.001 0.000 0.268 206 T C 1.177 175.917 174.700 0.066 0.000 1.109 206 T CA 0.553 62.678 62.100 0.041 0.000 1.119 206 T CB -0.238 68.671 68.868 0.068 0.000 0.900 206 T HN 0.321 nan 8.240 nan 0.000 0.503 207 L N -0.017 121.250 121.223 0.074 0.000 4.367 207 L HA -0.146 4.194 4.340 -0.001 0.000 0.424 207 L C -0.316 176.690 176.870 0.227 0.000 1.152 207 L CA 0.666 55.585 54.840 0.131 0.000 0.974 207 L CB -2.951 39.151 42.059 0.072 0.000 2.012 207 L HN 0.351 nan 8.230 nan 0.000 0.922 208 T N 0.573 115.280 114.554 0.256 0.000 2.821 208 T HA 0.494 4.843 4.350 -0.001 0.000 0.307 208 T C -2.194 172.595 174.700 0.150 0.000 1.034 208 T CA -1.175 61.030 62.100 0.176 0.000 0.953 208 T CB 1.588 70.519 68.868 0.105 0.000 0.968 208 T HN -0.106 nan 8.240 nan 0.000 0.462 209 P HA 0.145 nan 4.420 nan 0.000 0.271 209 P C 0.874 178.068 177.300 -0.177 0.000 1.216 209 P CA -0.293 62.557 63.100 -0.417 0.000 0.776 209 P CB 0.703 32.153 31.700 -0.416 0.000 0.881 210 S N 1.331 116.950 115.700 -0.134 0.000 2.414 210 S HA -0.035 4.435 4.470 -0.001 0.000 0.227 210 S C 0.535 174.949 174.600 -0.310 0.000 1.022 210 S CA 0.716 58.879 58.200 -0.062 0.000 0.958 210 S CB -0.589 62.697 63.200 0.144 0.000 0.797 210 S HN 0.540 nan 8.310 nan 0.000 0.493 211 H N -0.497 118.468 119.070 -0.175 0.000 2.930 211 H HA 0.575 5.131 4.556 -0.000 0.000 0.371 211 H C -1.430 173.801 175.328 -0.161 0.000 1.169 211 H CA -0.930 55.023 56.048 -0.158 0.000 1.157 211 H CB 1.737 31.394 29.762 -0.174 0.000 1.789 211 H HN 0.142 nan 8.280 nan 0.000 0.547 212 I N 2.718 123.276 120.570 -0.019 0.000 2.497 212 I HA 0.246 4.416 4.170 -0.001 0.000 0.284 212 I C -0.337 175.744 176.117 -0.060 0.000 1.060 212 I CA -0.979 60.299 61.300 -0.036 0.000 1.071 212 I CB 1.973 39.931 38.000 -0.070 0.000 1.216 212 I HN 0.233 nan 8.210 nan 0.000 0.442 213 V N 1.997 121.927 119.914 0.027 0.000 2.735 213 V HA 0.611 4.731 4.120 -0.001 0.000 0.310 213 V C -0.751 175.470 176.094 0.213 0.000 1.061 213 V CA -0.716 61.590 62.300 0.010 0.000 0.913 213 V CB 2.043 33.879 31.823 0.021 0.000 1.005 213 V HN 0.339 nan 8.190 nan 0.000 0.428 214 F N 3.036 123.004 119.950 0.031 0.000 2.427 214 F HA 0.506 5.032 4.527 -0.001 0.000 0.352 214 F C 1.180 177.021 175.800 0.068 0.000 1.100 214 F CA -0.653 57.372 58.000 0.042 0.000 1.191 214 F CB 0.112 39.110 39.000 -0.004 0.000 1.128 214 F HN 0.833 nan 8.300 nan 0.000 0.533 215 N N 1.533 120.424 118.700 0.318 0.000 2.721 215 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 215 N C 0.934 176.481 175.510 0.062 0.000 1.072 215 N CA 1.362 54.516 53.050 0.174 0.000 0.710 215 N CB -1.269 37.285 38.487 0.113 0.000 0.993 215 N HN 1.074 nan 8.380 nan 0.000 0.547 216 G N -3.834 104.979 108.800 0.022 0.000 2.213 216 G HA2 0.164 4.123 3.960 -0.001 0.000 0.226 216 G HA3 0.164 4.123 3.960 -0.001 0.000 0.226 216 G C 0.104 174.954 174.900 -0.083 0.000 0.992 216 G CA 0.783 45.816 45.100 -0.111 0.000 0.632 216 G HN 1.223 nan 8.290 nan 0.000 0.511 217 K N -0.678 119.702 120.400 -0.033 0.000 2.642 217 K HA 0.828 5.148 4.320 -0.001 0.000 0.290 217 K C -0.139 176.436 176.600 -0.043 0.000 1.006 217 K CA 0.017 56.272 56.287 -0.053 0.000 0.869 217 K CB 0.966 nan 32.500 nan 0.000 1.499 217 K HN 1.394 nan 8.250 nan 0.000 0.403 218 V N 1.783 121.665 119.914 -0.054 0.000 2.557 218 V HA 0.388 4.508 4.120 -0.001 0.000 0.301 218 V C 1.857 177.911 176.094 -0.066 0.000 1.026 218 V CA 1.861 64.121 62.300 -0.066 0.000 1.137 218 V CB 0.378 32.180 31.823 -0.036 0.000 0.917 218 V HN 2.173 nan 8.190 nan 0.000 0.484 219 G N 4.077 112.818 108.800 -0.098 0.000 2.153 219 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.252 219 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.252 219 G C 1.004 175.874 174.900 -0.050 0.000 0.994 219 G CA 0.510 45.555 45.100 -0.091 0.000 0.698 219 G HN 1.394 nan 8.290 nan 0.000 0.521 220 A N -0.578 122.229 122.820 -0.022 0.000 1.948 220 A HA 0.179 4.498 4.320 -0.001 0.000 0.220 220 A C 1.816 179.409 177.584 0.015 0.000 1.177 220 A CA 1.678 53.721 52.037 0.009 0.000 0.636 220 A CB -0.146 18.880 19.000 0.042 0.000 0.815 220 A HN 1.007 nan 8.150 nan 0.000 0.449 221 L N 0.952 122.188 121.223 0.021 0.000 3.096 221 L HA 0.240 4.579 4.340 -0.001 0.000 0.247 221 L C 0.168 177.030 176.870 -0.013 0.000 1.321 221 L CA -0.094 54.759 54.840 0.021 0.000 1.044 221 L CB -0.156 41.947 42.059 0.074 0.000 1.434 221 L HN 0.467 nan 8.230 nan 0.000 0.533 222 T N -4.464 110.075 114.554 -0.026 0.000 2.838 222 T HA 0.786 5.136 4.350 -0.001 0.000 0.292 222 T C 0.677 175.413 174.700 0.059 0.000 1.113 222 T CA 0.009 62.107 62.100 -0.005 0.000 1.008 222 T CB 2.430 71.217 68.868 -0.136 0.000 1.259 222 T HN 0.314 nan 8.240 nan 0.000 0.520 223 G N 1.254 110.126 108.800 0.120 0.000 2.622 223 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.307 223 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.307 223 G C 1.338 176.276 174.900 0.064 0.000 1.226 223 G CA 1.280 46.431 45.100 0.086 0.000 0.997 223 G HN 1.923 nan 8.290 nan 0.000 0.551 224 A N -0.316 122.531 122.820 0.045 0.000 2.070 224 A HA 0.028 4.348 4.320 -0.001 0.000 0.220 224 A C 1.855 179.460 177.584 0.035 0.000 1.159 224 A CA 2.183 54.243 52.037 0.038 0.000 0.656 224 A CB -0.302 18.717 19.000 0.031 0.000 0.800 224 A HN 0.611 nan 8.150 nan 0.000 0.453 225 N N -0.087 118.632 118.700 0.032 0.000 2.214 225 N HA 0.266 5.006 4.740 -0.001 0.000 0.214 225 N C 0.339 175.855 175.510 0.010 0.000 1.132 225 N CA 0.585 53.648 53.050 0.022 0.000 0.856 225 N CB 0.230 38.727 38.487 0.018 0.000 1.020 225 N HN 0.428 nan 8.380 nan 0.000 0.509 226 A N 1.107 123.946 122.820 0.031 0.000 2.520 226 A HA 0.155 4.475 4.320 -0.001 0.000 0.235 226 A C 0.784 178.335 177.584 -0.054 0.000 1.065 226 A CA -0.064 51.990 52.037 0.030 0.000 0.764 226 A CB 0.135 19.191 19.000 0.095 0.000 1.002 226 A HN 0.276 nan 8.150 nan 0.000 0.502 227 L N 1.398 122.528 121.223 -0.155 0.000 2.483 227 L HA 0.334 4.674 4.340 -0.001 0.000 0.275 227 L C 1.075 177.856 176.870 -0.149 0.000 1.220 227 L CA 0.251 54.862 54.840 -0.381 0.000 0.833 227 L CB 0.112 41.746 42.059 -0.709 0.000 1.102 227 L HN 0.922 nan 8.230 nan 0.000 0.490 228 T N -0.861 113.673 114.554 -0.034 0.000 2.906 228 T HA 0.880 5.229 4.350 -0.001 0.000 0.295 228 T C -0.565 174.213 174.700 0.131 0.000 1.061 228 T CA -0.438 61.694 62.100 0.053 0.000 1.000 228 T CB 2.420 71.335 68.868 0.078 0.000 1.103 228 T HN 0.898 nan 8.240 nan 0.000 0.486 229 A N 1.375 124.181 122.820 -0.023 0.000 2.493 229 A HA 0.899 5.218 4.320 -0.001 0.000 0.300 229 A C -1.540 175.990 177.584 -0.090 0.000 1.152 229 A CA -1.139 50.877 52.037 -0.036 0.000 0.643 229 A CB 1.320 20.255 19.000 -0.109 0.000 1.316 229 A HN 1.252 nan 8.150 nan 0.000 0.469 230 K N -0.151 120.233 120.400 -0.028 0.000 2.482 230 K HA 0.723 5.043 4.320 -0.001 0.000 0.257 230 K C -1.051 175.587 176.600 0.064 0.000 0.969 230 K CA -0.794 55.494 56.287 0.001 0.000 0.842 230 K CB 1.723 34.242 32.500 0.032 0.000 1.359 230 K HN 0.449 nan 8.250 nan 0.000 0.441 231 V N 1.600 121.562 119.914 0.080 0.000 2.720 231 V HA 0.116 4.236 4.120 -0.001 0.000 0.307 231 V C 1.471 177.617 176.094 0.088 0.000 1.071 231 V CA 2.031 64.400 62.300 0.116 0.000 1.199 231 V CB 0.086 31.969 31.823 0.100 0.000 0.900 231 V HN 1.150 nan 8.190 nan 0.000 0.494 232 G N 3.443 112.290 108.800 0.078 0.000 2.195 232 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.246 232 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.246 232 G C 0.172 175.105 174.900 0.056 0.000 0.984 232 G CA 0.332 45.459 45.100 0.046 0.000 0.633 232 G HN 0.747 nan 8.290 nan 0.000 0.525 233 E N 0.809 121.066 120.200 0.096 0.000 2.266 233 E HA 0.577 4.927 4.350 -0.001 0.000 0.277 233 E C -0.383 176.261 176.600 0.075 0.000 1.018 233 E CA -0.208 56.254 56.400 0.104 0.000 0.840 233 E CB 0.723 30.504 29.700 0.135 0.000 1.082 233 E HN 0.093 nan 8.360 nan 0.000 0.395 234 T N 3.047 117.609 114.554 0.013 0.000 2.771 234 T HA 0.352 4.702 4.350 -0.001 0.000 0.281 234 T C -0.651 174.068 174.700 0.032 0.000 0.982 234 T CA -0.713 61.345 62.100 -0.070 0.000 0.978 234 T CB 0.898 69.624 68.868 -0.236 0.000 0.930 234 T HN 0.358 nan 8.240 nan 0.000 0.447 235 V N 2.585 122.538 119.914 0.065 0.000 2.513 235 V HA 0.778 4.898 4.120 -0.001 0.000 0.299 235 V C -0.509 175.616 176.094 0.052 0.000 1.035 235 V CA -1.206 61.161 62.300 0.112 0.000 0.889 235 V CB 1.426 33.409 31.823 0.267 0.000 0.988 235 V HN 0.695 nan 8.190 nan 0.000 0.440 236 L N 5.622 126.818 121.223 -0.044 0.000 2.264 236 L HA 0.595 4.935 4.340 -0.001 0.000 0.289 236 L C -0.572 176.263 176.870 -0.058 0.000 1.044 236 L CA -0.075 54.676 54.840 -0.148 0.000 0.807 236 L CB 0.869 42.575 42.059 -0.589 0.000 1.192 236 L HN 0.744 nan 8.230 nan 0.000 0.425 237 L N 7.113 128.348 121.223 0.020 0.000 2.295 237 L HA 0.470 4.809 4.340 -0.001 0.000 0.281 237 L C -0.480 176.451 176.870 0.101 0.000 1.018 237 L CA -0.367 54.498 54.840 0.042 0.000 0.841 237 L CB 1.052 43.113 42.059 0.004 0.000 1.218 237 L HN 0.555 nan 8.230 nan 0.000 0.424 238 I N 2.481 123.084 120.570 0.054 0.000 2.342 238 I HA 0.225 4.395 4.170 -0.001 0.000 0.291 238 I C -0.252 175.918 176.117 0.089 0.000 1.010 238 I CA -0.223 61.117 61.300 0.067 0.000 1.308 238 I CB 0.867 38.868 38.000 0.002 0.000 1.400 238 I HN 0.552 nan 8.210 nan 0.000 0.488 239 H N 4.516 123.614 119.070 0.046 0.000 2.823 239 H HA 0.439 4.995 4.556 -0.000 0.000 0.332 239 H C -0.726 174.568 175.328 -0.056 0.000 0.980 239 H CA -0.504 55.547 56.048 0.006 0.000 1.286 239 H CB 1.196 31.018 29.762 0.100 0.000 1.541 239 H HN 0.665 nan 8.280 nan 0.000 0.521 240 S N 4.572 120.258 115.700 -0.024 0.000 2.501 240 S HA 0.428 4.897 4.470 -0.001 0.000 0.301 240 S C -0.683 173.846 174.600 -0.118 0.000 1.096 240 S CA -0.979 57.175 58.200 -0.078 0.000 1.063 240 S CB 2.264 65.366 63.200 -0.164 0.000 1.042 240 S HN 0.629 nan 8.310 nan 0.000 0.494 241 Q N 0.927 120.653 119.800 -0.124 0.000 2.350 241 Q HA 0.500 4.840 4.340 -0.001 0.000 0.255 241 Q C -0.042 175.863 176.000 -0.159 0.000 0.951 241 Q CA -0.433 55.265 55.803 -0.176 0.000 0.751 241 Q CB 1.640 30.314 28.738 -0.107 0.000 1.296 241 Q HN 0.951 nan 8.270 nan 0.000 0.453 242 A N 3.230 125.929 122.820 -0.202 0.000 2.169 242 A HA 0.003 4.322 4.320 -0.001 0.000 0.212 242 A C 1.163 178.678 177.584 -0.116 0.000 1.153 242 A CA 1.288 53.235 52.037 -0.150 0.000 0.756 242 A CB 0.184 19.076 19.000 -0.180 0.000 0.813 242 A HN 0.618 nan 8.150 nan 0.000 0.471 243 N N -1.679 116.971 118.700 -0.083 0.000 2.218 243 N HA 0.152 4.891 4.740 -0.001 0.000 0.224 243 N C 0.155 175.665 175.510 -0.001 0.000 1.248 243 N CA 0.050 53.082 53.050 -0.030 0.000 0.875 243 N CB 0.549 39.050 38.487 0.022 0.000 1.165 243 N HN 0.320 nan 8.380 nan 0.000 0.485 244 R N 0.166 120.655 120.500 -0.018 0.000 2.668 244 R HA 0.265 4.605 4.340 -0.001 0.000 0.272 244 R C -1.530 174.732 176.300 -0.065 0.000 1.019 244 R CA -0.639 55.459 56.100 -0.003 0.000 0.894 244 R CB 1.009 31.336 30.300 0.045 0.000 1.228 244 R HN 0.030 nan 8.270 nan 0.000 0.460 245 D N 1.148 121.506 120.400 -0.070 0.000 2.399 245 D HA 0.143 4.782 4.640 -0.001 0.000 0.241 245 D C -0.111 176.076 176.300 -0.188 0.000 1.133 245 D CA 0.671 54.545 54.000 -0.211 0.000 0.890 245 D CB 1.665 42.407 40.800 -0.097 0.000 1.201 245 D HN 0.418 nan 8.370 nan 0.000 0.432 246 T N -0.454 113.900 114.554 -0.334 0.000 2.812 246 T HA 0.573 4.923 4.350 -0.001 0.000 0.294 246 T C -1.450 173.098 174.700 -0.253 0.000 1.159 246 T CA -0.985 60.988 62.100 -0.213 0.000 1.008 246 T CB 1.142 69.916 68.868 -0.156 0.000 1.289 246 T HN 0.509 nan 8.240 nan 0.000 0.514 247 R N 1.724 122.118 120.500 -0.176 0.000 2.629 247 R HA 0.415 4.755 4.340 -0.001 0.000 0.275 247 R C -3.189 172.890 176.300 -0.368 0.000 1.719 247 R CA -1.795 54.218 56.100 -0.146 0.000 1.472 247 R CB 0.751 31.085 30.300 0.056 0.000 1.237 247 R HN 0.315 nan 8.270 nan 0.000 0.589 248 P HA 0.061 nan 4.420 nan 0.000 0.269 248 P C -1.067 175.566 177.300 -1.110 0.000 1.209 248 P CA 0.094 62.590 63.100 -1.006 0.000 0.776 248 P CB 0.494 31.473 31.700 -1.201 0.000 0.876 249 H N 1.344 119.914 119.070 -0.834 0.000 3.029 249 H HA 0.559 5.115 4.556 -0.000 0.000 0.358 249 H C -1.878 173.360 175.328 -0.150 0.000 1.129 249 H CA -0.845 54.925 56.048 -0.464 0.000 1.230 249 H CB 0.845 30.534 29.762 -0.121 0.000 1.827 249 H HN 0.174 nan 8.280 nan 0.000 0.530 250 L N 6.357 127.318 121.223 -0.437 0.000 2.276 250 L HA 0.440 4.779 4.340 -0.001 0.000 0.286 250 L C -0.980 175.701 176.870 -0.315 0.000 1.024 250 L CA -0.310 54.463 54.840 -0.113 0.000 0.826 250 L CB 0.319 42.392 42.059 0.023 0.000 1.211 250 L HN 0.634 nan 8.230 nan 0.000 0.422 251 I N 6.230 126.827 120.570 0.044 0.000 2.517 251 I HA 0.250 4.419 4.170 -0.001 0.000 0.285 251 I C 1.418 177.611 176.117 0.125 0.000 1.106 251 I CA 0.622 62.013 61.300 0.152 0.000 1.402 251 I CB 0.307 38.456 38.000 0.248 0.000 1.399 251 I HN 0.921 nan 8.210 nan 0.000 0.535 252 G N 4.247 113.084 108.800 0.062 0.000 2.179 252 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.260 252 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.260 252 G C 0.323 175.323 174.900 0.167 0.000 0.977 252 G CA -0.021 45.117 45.100 0.064 0.000 0.641 252 G HN 1.001 nan 8.290 nan 0.000 0.533 253 G N -1.587 107.185 108.800 -0.046 0.000 3.243 253 G HA2 0.791 4.750 3.960 -0.001 0.000 0.248 253 G HA3 0.791 4.750 3.960 -0.001 0.000 0.248 253 G C -0.883 173.526 174.900 -0.818 0.000 1.267 253 G CA -0.184 44.707 45.100 -0.348 0.000 0.906 253 G HN 0.626 nan 8.290 nan 0.000 0.592 254 H N -2.557 116.144 119.070 -0.616 0.000 2.960 254 H HA 0.550 5.106 4.556 -0.001 0.000 0.323 254 H C -0.060 175.107 175.328 -0.269 0.000 1.326 254 H CA -0.140 55.761 56.048 -0.244 0.000 1.124 254 H CB 1.683 31.400 29.762 -0.076 0.000 1.853 254 H HN 0.792 nan 8.280 nan 0.000 0.536 255 G N 0.301 109.082 108.800 -0.033 0.000 2.504 255 G HA2 0.140 4.100 3.960 -0.001 0.000 0.326 255 G HA3 0.140 4.100 3.960 -0.001 0.000 0.326 255 G C -0.189 174.572 174.900 -0.233 0.000 1.073 255 G CA -0.359 44.516 45.100 -0.375 0.000 1.030 255 G HN 0.563 nan 8.290 nan 0.000 0.448 256 D N 1.995 122.327 120.400 -0.113 0.000 2.104 256 D HA -0.062 4.577 4.640 -0.001 0.000 0.194 256 D C -0.026 175.898 176.300 -0.627 0.000 0.994 256 D CA 1.288 55.108 54.000 -0.300 0.000 0.830 256 D CB 0.216 40.900 40.800 -0.195 0.000 0.959 256 D HN 0.571 nan 8.370 nan 0.000 0.452 257 W N -0.507 120.656 121.300 -0.229 0.000 2.900 257 W HA 0.485 5.144 4.660 -0.001 0.000 0.336 257 W C -1.234 174.991 176.519 -0.490 0.000 1.064 257 W CA -0.732 56.383 57.345 -0.383 0.000 1.237 257 W CB 1.735 30.954 29.460 -0.401 0.000 1.391 257 W HN -0.457 nan 8.180 nan 0.000 0.468 258 V N 2.703 122.412 119.914 -0.340 0.000 2.638 258 V HA 0.393 4.513 4.120 -0.001 0.000 0.306 258 V C -0.892 175.009 176.094 -0.323 0.000 1.052 258 V CA -0.974 61.109 62.300 -0.360 0.000 0.885 258 V CB 1.946 33.443 31.823 -0.542 0.000 0.999 258 V HN 0.543 nan 8.190 nan 0.000 0.424 259 W N 4.061 125.361 121.300 -0.001 0.000 2.243 259 W HA 0.303 4.963 4.660 -0.000 0.000 0.331 259 W C 1.241 177.756 176.519 -0.006 0.000 0.895 259 W CA -0.364 56.994 57.345 0.022 0.000 1.580 259 W CB 0.935 30.429 29.460 0.056 0.000 1.568 259 W HN 0.987 nan 8.180 nan 0.000 0.372 260 E N -0.219 120.082 120.200 0.168 0.000 2.150 260 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 260 E C 1.621 178.306 176.600 0.142 0.000 0.985 260 E CA 1.893 58.409 56.400 0.193 0.000 0.814 260 E CB -0.224 29.626 29.700 0.251 0.000 0.752 260 E HN 0.169 nan 8.360 nan 0.000 0.466 261 T N -3.051 111.570 114.554 0.113 0.000 3.113 261 T HA 0.270 4.619 4.350 -0.001 0.000 0.256 261 T C 1.567 176.232 174.700 -0.059 0.000 1.131 261 T CA 0.290 62.414 62.100 0.040 0.000 1.074 261 T CB 0.223 69.119 68.868 0.046 0.000 0.944 261 T HN 0.488 nan 8.240 nan 0.000 0.516 262 G N 1.498 110.271 108.800 -0.046 0.000 2.136 262 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.242 262 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.242 262 G C -0.193 174.324 174.900 -0.639 0.000 0.989 262 G CA -0.209 44.724 45.100 -0.278 0.000 0.682 262 G HN 0.537 nan 8.290 nan 0.000 0.522 263 K N 0.163 120.308 120.400 -0.425 0.000 2.507 263 K HA 0.517 4.837 4.320 -0.001 0.000 0.253 263 K C 0.445 176.876 176.600 -0.282 0.000 0.969 263 K CA -1.135 54.878 56.287 -0.456 0.000 0.908 263 K CB 0.689 33.056 32.500 -0.221 0.000 1.127 263 K HN -0.003 nan 8.250 nan 0.000 0.437 264 F N 0.866 120.617 119.950 -0.332 0.000 2.451 264 F HA -0.074 4.453 4.527 -0.001 0.000 0.299 264 F C 2.029 177.784 175.800 -0.075 0.000 1.101 264 F CA 0.562 58.280 58.000 -0.471 0.000 1.436 264 F CB -0.645 38.031 39.000 -0.539 0.000 1.074 264 F HN 0.608 nan 8.300 nan 0.000 0.553 265 A N -0.606 122.301 122.820 0.145 0.000 2.119 265 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 265 A C 1.119 178.802 177.584 0.164 0.000 1.153 265 A CA 0.445 52.566 52.037 0.139 0.000 0.692 265 A CB -0.665 18.392 19.000 0.095 0.000 0.799 265 A HN 0.197 nan 8.150 nan 0.000 0.458 266 N N 1.073 119.903 118.700 0.217 0.000 2.524 266 N HA 0.317 5.057 4.740 -0.001 0.000 0.283 266 N C -2.984 172.702 175.510 0.294 0.000 1.142 266 N CA -1.427 51.753 53.050 0.216 0.000 0.984 266 N CB 0.477 39.080 38.487 0.194 0.000 1.155 266 N HN 0.075 nan 8.380 nan 0.000 0.467 267 P HA 0.144 nan 4.420 nan 0.000 0.268 267 P C -2.373 174.870 177.300 -0.095 0.000 1.204 267 P CA -0.729 62.397 63.100 0.043 0.000 0.768 267 P CB -0.220 31.485 31.700 0.009 0.000 0.842 268 P HA 0.172 nan 4.420 nan 0.000 0.274 268 P C -0.406 176.815 177.300 -0.133 0.000 1.246 268 P CA -0.151 62.545 63.100 -0.674 0.000 0.795 268 P CB 0.906 31.837 31.700 -1.281 0.000 1.006 269 Q N 0.254 119.991 119.800 -0.105 0.000 2.226 269 Q HA 0.393 4.732 4.340 -0.001 0.000 0.256 269 Q C 0.293 176.238 176.000 -0.092 0.000 0.962 269 Q CA -0.718 55.079 55.803 -0.010 0.000 0.887 269 Q CB 1.779 30.490 28.738 -0.045 0.000 1.282 269 Q HN 0.461 nan 8.270 nan 0.000 0.449 270 R N 0.291 120.637 120.500 -0.256 0.000 2.787 270 R HA 0.409 4.749 4.340 -0.001 0.000 0.271 270 R C -0.807 175.273 176.300 -0.367 0.000 0.993 270 R CA -0.597 55.138 56.100 -0.608 0.000 0.993 270 R CB 1.024 30.634 30.300 -1.150 0.000 1.155 270 R HN 0.529 nan 8.270 nan 0.000 0.486 271 D N 0.267 120.443 120.400 -0.373 0.000 3.041 271 D HA -0.136 4.503 4.640 -0.001 0.000 0.220 271 D C -0.342 175.932 176.300 -0.042 0.000 1.157 271 D CA 0.882 54.744 54.000 -0.229 0.000 0.876 271 D CB -1.036 39.623 40.800 -0.235 0.000 1.107 271 D HN 0.476 nan 8.370 nan 0.000 0.422 272 L N 1.059 122.272 121.223 -0.016 0.000 2.453 272 L HA 0.073 4.413 4.340 -0.001 0.000 0.272 272 L C 2.229 179.281 176.870 0.302 0.000 1.182 272 L CA 0.172 55.092 54.840 0.132 0.000 0.858 272 L CB 0.516 42.659 42.059 0.140 0.000 1.120 272 L HN 0.116 nan 8.230 nan 0.000 0.474 273 E N 0.875 121.252 120.200 0.295 0.000 2.060 273 E HA 0.001 4.351 4.350 -0.001 0.000 0.189 273 E C -0.161 176.674 176.600 0.392 0.000 0.974 273 E CA 0.568 57.145 56.400 0.295 0.000 0.808 273 E CB 0.236 30.058 29.700 0.204 0.000 0.768 273 E HN 0.596 nan 8.360 nan 0.000 0.453 274 T N 0.811 115.555 114.554 0.317 0.000 2.952 274 T HA 0.422 4.771 4.350 -0.001 0.000 0.305 274 T C -1.437 173.443 174.700 0.300 0.000 1.064 274 T CA -0.881 61.308 62.100 0.148 0.000 1.008 274 T CB 1.033 69.881 68.868 -0.033 0.000 1.078 274 T HN 0.387 nan 8.240 nan 0.000 0.459 275 W N 1.800 123.147 121.300 0.078 0.000 3.075 275 W HA 0.886 5.546 4.660 -0.001 0.000 0.334 275 W C -1.434 175.176 176.519 0.152 0.000 1.288 275 W CA -1.402 56.000 57.345 0.094 0.000 1.095 275 W CB 0.687 30.193 29.460 0.076 0.000 1.564 275 W HN 0.488 nan 8.180 nan 0.000 0.629 276 F N 2.478 122.538 119.950 0.182 0.000 2.562 276 F HA 0.489 5.016 4.527 -0.000 0.000 0.319 276 F C -1.147 174.692 175.800 0.065 0.000 1.154 276 F CA -1.765 56.261 58.000 0.044 0.000 0.931 276 F CB 0.915 39.941 39.000 0.043 0.000 1.198 276 F HN 0.130 nan 8.300 nan 0.000 0.444 277 I N 6.146 126.463 120.570 -0.422 0.000 2.307 277 I HA 0.355 4.524 4.170 -0.001 0.000 0.289 277 I C 0.193 175.928 176.117 -0.637 0.000 1.021 277 I CA -0.616 60.470 61.300 -0.358 0.000 1.224 277 I CB 1.160 39.014 38.000 -0.244 0.000 1.376 277 I HN 0.538 nan 8.210 nan 0.000 0.470 278 R N 3.427 123.667 120.500 -0.434 0.000 2.537 278 R HA 0.281 4.620 4.340 -0.001 0.000 0.280 278 R C 0.866 177.055 176.300 -0.185 0.000 1.058 278 R CA -0.148 55.763 56.100 -0.316 0.000 1.057 278 R CB 0.329 30.590 30.300 -0.064 0.000 0.973 278 R HN 0.827 nan 8.270 nan 0.000 0.438 279 G N 0.892 109.607 108.800 -0.143 0.000 2.178 279 G HA2 0.271 4.231 3.960 -0.001 0.000 0.244 279 G HA3 0.271 4.231 3.960 -0.001 0.000 0.244 279 G C 0.876 175.765 174.900 -0.019 0.000 1.213 279 G CA 0.294 45.352 45.100 -0.070 0.000 0.912 279 G HN 0.839 nan 8.290 nan 0.000 0.474 280 G N 0.374 109.174 108.800 0.000 0.000 2.130 280 G HA2 0.119 4.079 3.960 -0.001 0.000 0.216 280 G HA3 0.119 4.079 3.960 -0.001 0.000 0.216 280 G C 0.366 175.371 174.900 0.176 0.000 0.999 280 G CA 0.719 45.888 45.100 0.115 0.000 0.686 280 G HN 2.217 nan 8.290 nan 0.000 0.515 281 S N -1.594 114.138 115.700 0.054 0.000 2.671 281 S HA 0.967 5.437 4.470 -0.001 0.000 0.277 281 S C -0.441 174.141 174.600 -0.029 0.000 1.165 281 S CA 0.233 58.457 58.200 0.040 0.000 0.822 281 S CB 2.052 65.256 63.200 0.006 0.000 1.150 281 S HN 2.000 nan 8.310 nan 0.000 0.479 282 A N 0.037 122.826 122.820 -0.051 0.000 2.355 282 A HA 0.940 5.259 4.320 -0.001 0.000 0.317 282 A C 0.162 177.706 177.584 -0.066 0.000 1.094 282 A CA -0.366 51.638 52.037 -0.055 0.000 0.764 282 A CB 1.148 20.103 19.000 -0.075 0.000 1.230 282 A HN 1.621 nan 8.150 nan 0.000 0.448 283 G N -0.442 108.373 108.800 0.024 0.000 2.685 283 G HA2 0.843 4.803 3.960 -0.001 0.000 0.298 283 G HA3 0.843 4.803 3.960 -0.001 0.000 0.298 283 G C -0.716 174.272 174.900 0.147 0.000 1.277 283 G CA -0.161 44.985 45.100 0.076 0.000 0.986 283 G HN 1.791 nan 8.290 nan 0.000 0.487 284 A N -1.041 121.901 122.820 0.204 0.000 2.455 284 A HA 0.897 5.216 4.320 -0.001 0.000 0.300 284 A C -0.463 177.274 177.584 0.255 0.000 1.040 284 A CA -0.018 52.165 52.037 0.244 0.000 0.697 284 A CB 1.591 20.753 19.000 0.270 0.000 1.265 284 A HN 2.092 nan 8.150 nan 0.000 0.407 285 A N 2.010 124.915 122.820 0.142 0.000 2.371 285 A HA 0.769 5.089 4.320 -0.001 0.000 0.311 285 A C -1.027 176.587 177.584 0.049 0.000 1.068 285 A CA -0.402 51.602 52.037 -0.054 0.000 0.744 285 A CB 0.887 19.681 19.000 -0.343 0.000 1.239 285 A HN 0.848 nan 8.150 nan 0.000 0.435 286 L N 2.135 123.395 121.223 0.062 0.000 2.295 286 L HA 0.564 4.903 4.340 -0.001 0.000 0.285 286 L C -0.980 175.929 176.870 0.066 0.000 1.035 286 L CA -0.610 54.283 54.840 0.089 0.000 0.806 286 L CB 1.458 43.621 42.059 0.172 0.000 1.214 286 L HN 0.778 nan 8.230 nan 0.000 0.426 287 Y N 1.363 121.574 120.300 -0.147 0.000 2.492 287 Y HA 0.424 4.974 4.550 -0.001 0.000 0.346 287 Y C -0.601 175.100 175.900 -0.332 0.000 0.997 287 Y CA -0.909 57.029 58.100 -0.269 0.000 1.025 287 Y CB 2.262 40.487 38.460 -0.391 0.000 1.263 287 Y HN 0.421 nan 8.280 nan 0.000 0.454 288 T N 7.215 121.175 114.554 -0.990 0.000 2.770 288 T HA 0.377 4.726 4.350 -0.001 0.000 0.297 288 T C -0.760 173.283 174.700 -1.095 0.000 0.997 288 T CA -0.264 61.378 62.100 -0.763 0.000 0.949 288 T CB -0.433 68.195 68.868 -0.400 0.000 0.941 288 T HN 0.332 nan 8.240 nan 0.000 0.457 289 F N 2.635 122.288 119.950 -0.495 0.000 2.529 289 F HA 0.220 4.746 4.527 -0.001 0.000 0.365 289 F C 1.654 177.363 175.800 -0.152 0.000 1.102 289 F CA 0.057 57.891 58.000 -0.276 0.000 1.271 289 F CB 0.730 39.668 39.000 -0.103 0.000 1.120 289 F HN 0.484 nan 8.300 nan 0.000 0.579 290 K N 1.023 121.487 120.400 0.107 0.000 2.450 290 K HA 0.168 4.488 4.320 -0.001 0.000 0.206 290 K C -0.152 176.497 176.600 0.082 0.000 1.148 290 K CA 0.023 56.344 56.287 0.057 0.000 1.014 290 K CB 0.707 33.207 32.500 -0.000 0.000 0.966 290 K HN 0.511 nan 8.250 nan 0.000 0.566 291 Q N 0.988 120.925 119.800 0.228 0.000 2.372 291 Q HA 0.363 4.703 4.340 -0.001 0.000 0.273 291 Q C -2.743 173.492 176.000 0.391 0.000 1.078 291 Q CA -2.061 53.857 55.803 0.191 0.000 0.806 291 Q CB 2.479 31.282 28.738 0.107 0.000 1.332 291 Q HN -0.041 nan 8.270 nan 0.000 0.435 292 P HA 0.588 nan 4.420 nan 0.000 0.278 292 P C -0.130 177.386 177.300 0.361 0.000 1.266 292 P CA 0.157 63.450 63.100 0.322 0.000 0.807 292 P CB 1.315 33.162 31.700 0.245 0.000 1.094 293 G N -1.280 107.675 108.800 0.258 0.000 2.347 293 G HA2 0.085 4.045 3.960 -0.001 0.000 0.341 293 G HA3 0.085 4.045 3.960 -0.001 0.000 0.341 293 G C -1.677 173.316 174.900 0.156 0.000 1.287 293 G CA -0.696 44.493 45.100 0.148 0.000 0.984 293 G HN 0.385 nan 8.290 nan 0.000 0.526 294 V N 1.396 121.335 119.914 0.042 0.000 2.348 294 V HA 0.508 4.628 4.120 -0.001 0.000 0.270 294 V C -0.387 175.739 176.094 0.053 0.000 1.037 294 V CA -0.474 61.852 62.300 0.044 0.000 0.872 294 V CB 0.226 31.992 31.823 -0.095 0.000 1.002 294 V HN 0.536 nan 8.190 nan 0.000 0.464 295 Y N 2.612 122.949 120.300 0.062 0.000 2.335 295 Y HA 0.674 5.223 4.550 -0.001 0.000 0.323 295 Y C 0.620 176.626 175.900 0.177 0.000 1.224 295 Y CA -0.685 57.503 58.100 0.145 0.000 1.241 295 Y CB 1.219 39.824 38.460 0.241 0.000 1.235 295 Y HN 0.657 nan 8.280 nan 0.000 0.492 296 A N 2.163 125.196 122.820 0.356 0.000 2.312 296 A HA 0.565 4.884 4.320 -0.001 0.000 0.326 296 A C -1.980 175.840 177.584 0.394 0.000 1.172 296 A CA -0.542 51.727 52.037 0.386 0.000 0.821 296 A CB 0.306 19.497 19.000 0.319 0.000 1.166 296 A HN 0.675 nan 8.150 nan 0.000 0.493 297 Y N 3.423 123.869 120.300 0.243 0.000 2.326 297 Y HA 0.582 5.131 4.550 -0.000 0.000 0.331 297 Y C -1.049 175.018 175.900 0.278 0.000 0.962 297 Y CA -1.299 56.929 58.100 0.214 0.000 1.167 297 Y CB 1.298 39.878 38.460 0.200 0.000 1.148 297 Y HN 0.800 nan 8.280 nan 0.000 0.463 298 L N 3.046 124.150 121.223 -0.199 0.000 2.479 298 L HA 0.596 4.936 4.340 -0.001 0.000 0.255 298 L C -1.249 175.510 176.870 -0.185 0.000 1.026 298 L CA -1.285 53.477 54.840 -0.131 0.000 0.842 298 L CB 1.272 43.193 42.059 -0.231 0.000 1.444 298 L HN 0.563 nan 8.230 nan 0.000 0.409 299 N N 0.519 119.158 118.700 -0.102 0.000 2.420 299 N HA 0.054 4.793 4.740 -0.001 0.000 0.262 299 N C 0.099 175.535 175.510 -0.122 0.000 1.144 299 N CA 0.253 53.235 53.050 -0.114 0.000 0.952 299 N CB 0.166 38.616 38.487 -0.061 0.000 1.081 299 N HN 0.800 nan 8.380 nan 0.000 0.480 300 H N 3.131 122.108 119.070 -0.155 0.000 2.592 300 H HA 0.061 4.616 4.556 -0.001 0.000 0.291 300 H C -0.317 174.961 175.328 -0.083 0.000 1.052 300 H CA -0.027 55.942 56.048 -0.132 0.000 1.175 300 H CB -0.059 29.586 29.762 -0.194 0.000 1.378 300 H HN 0.518 nan 8.280 nan 0.000 0.576 301 N N 1.590 120.304 118.700 0.023 0.000 2.415 301 N HA -0.019 4.720 4.740 -0.001 0.000 0.250 301 N C 1.157 176.636 175.510 -0.052 0.000 1.127 301 N CA -0.129 52.926 53.050 0.008 0.000 0.945 301 N CB 0.322 38.814 38.487 0.007 0.000 1.196 301 N HN 0.367 nan 8.380 nan 0.000 0.499 302 L N 3.678 124.870 121.223 -0.051 0.000 2.191 302 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 302 L C 1.926 178.836 176.870 0.067 0.000 1.103 302 L CA 0.816 55.652 54.840 -0.006 0.000 0.769 302 L CB -0.150 41.915 42.059 0.011 0.000 0.908 302 L HN 0.567 nan 8.230 nan 0.000 0.438 303 I N -0.188 120.393 120.570 0.019 0.000 2.179 303 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 303 I C 2.413 178.513 176.117 -0.029 0.000 1.088 303 I CA 1.371 62.677 61.300 0.009 0.000 1.357 303 I CB -0.381 37.617 38.000 -0.004 0.000 1.051 303 I HN 0.249 nan 8.210 nan 0.000 0.409 304 E N 1.085 121.251 120.200 -0.057 0.000 2.118 304 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 304 E C 2.297 178.792 176.600 -0.175 0.000 0.992 304 E CA 1.368 57.710 56.400 -0.097 0.000 0.804 304 E CB -0.180 29.473 29.700 -0.078 0.000 0.741 304 E HN 0.558 nan 8.360 nan 0.000 0.458 305 A N 0.590 123.274 122.820 -0.226 0.000 1.843 305 A HA -0.083 4.236 4.320 -0.001 0.000 0.213 305 A C 1.795 179.099 177.584 -0.467 0.000 1.202 305 A CA 1.005 52.779 52.037 -0.440 0.000 0.607 305 A CB -0.529 18.118 19.000 -0.587 0.000 0.847 305 A HN 0.147 nan 8.150 nan 0.000 0.445 306 F N -0.197 119.668 119.950 -0.142 0.000 2.387 306 F HA 0.092 4.618 4.527 -0.001 0.000 0.294 306 F C 2.474 178.216 175.800 -0.096 0.000 1.093 306 F CA 1.009 58.942 58.000 -0.112 0.000 1.420 306 F CB 0.085 39.029 39.000 -0.094 0.000 1.086 306 F HN 0.147 nan 8.300 nan 0.000 0.531 307 E N 0.062 120.299 120.200 0.062 0.000 2.102 307 E HA 0.068 4.417 4.350 -0.001 0.000 0.190 307 E C 2.231 178.795 176.600 -0.060 0.000 0.971 307 E CA 0.876 57.277 56.400 0.001 0.000 0.821 307 E CB -0.170 29.526 29.700 -0.006 0.000 0.777 307 E HN 0.355 nan 8.360 nan 0.000 0.460 308 L N -1.179 119.987 121.223 -0.096 0.000 2.513 308 L HA 0.267 4.607 4.340 -0.001 0.000 0.222 308 L C 1.387 178.180 176.870 -0.129 0.000 1.096 308 L CA 0.657 55.420 54.840 -0.129 0.000 0.857 308 L CB 0.357 42.341 42.059 -0.124 0.000 1.026 308 L HN 0.259 nan 8.230 nan 0.000 0.469 309 G N -0.048 108.641 108.800 -0.184 0.000 2.227 309 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.168 309 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.168 309 G C 0.421 175.054 174.900 -0.446 0.000 1.006 309 G CA -0.156 44.803 45.100 -0.235 0.000 0.684 309 G HN 0.280 nan 8.290 nan 0.000 0.489 310 A N 0.285 122.783 122.820 -0.536 0.000 3.091 310 A HA 0.886 5.206 4.320 -0.001 0.000 0.264 310 A C 0.687 177.543 177.584 -1.213 0.000 1.673 310 A CA 1.226 52.708 52.037 -0.924 0.000 1.362 310 A CB -0.781 17.944 19.000 -0.459 0.000 1.137 310 A HN 2.118 nan 8.150 nan 0.000 0.617 311 A N -0.005 122.049 122.820 -1.278 0.000 2.577 311 A HA 0.806 5.125 4.320 -0.001 0.000 0.297 311 A C -0.145 177.251 177.584 -0.314 0.000 1.060 311 A CA 0.080 51.719 52.037 -0.663 0.000 0.697 311 A CB 0.752 19.379 19.000 -0.622 0.000 1.281 311 A HN 1.639 nan 8.150 nan 0.000 0.402 312 G N -0.261 108.585 108.800 0.076 0.000 2.788 312 G HA2 0.700 4.660 3.960 -0.001 0.000 0.293 312 G HA3 0.700 4.660 3.960 -0.001 0.000 0.293 312 G C -1.417 173.580 174.900 0.161 0.000 1.392 312 G CA -0.542 44.603 45.100 0.075 0.000 0.810 312 G HN 0.870 nan 8.290 nan 0.000 0.508 313 H N -1.179 117.979 119.070 0.146 0.000 2.690 313 H HA 0.563 5.119 4.556 -0.001 0.000 0.368 313 H C -0.684 174.694 175.328 0.084 0.000 1.150 313 H CA -0.741 55.384 56.048 0.129 0.000 1.174 313 H CB 2.665 32.481 29.762 0.090 0.000 1.684 313 H HN 0.208 nan 8.280 nan 0.000 0.538 314 I N 2.470 123.182 120.570 0.238 0.000 2.410 314 I HA 0.223 4.393 4.170 -0.001 0.000 0.286 314 I C -0.470 175.693 176.117 0.076 0.000 1.009 314 I CA -0.666 60.686 61.300 0.086 0.000 1.111 314 I CB 1.811 39.843 38.000 0.052 0.000 1.262 314 I HN 0.330 nan 8.210 nan 0.000 0.443 315 K N 6.124 126.534 120.400 0.017 0.000 2.253 315 K HA 0.573 4.893 4.320 -0.001 0.000 0.277 315 K C -1.253 175.315 176.600 -0.054 0.000 1.053 315 K CA -0.404 55.892 56.287 0.016 0.000 0.892 315 K CB 1.225 33.739 32.500 0.023 0.000 1.102 315 K HN 0.444 nan 8.250 nan 0.000 0.469 316 V N 4.756 124.645 119.914 -0.042 0.000 2.409 316 V HA 0.256 4.375 4.120 -0.001 0.000 0.291 316 V C -0.284 175.812 176.094 0.004 0.000 1.020 316 V CA -0.972 61.248 62.300 -0.134 0.000 0.848 316 V CB 1.421 33.070 31.823 -0.290 0.000 0.990 316 V HN 0.766 nan 8.190 nan 0.000 0.430 317 E N 2.451 122.652 120.200 0.001 0.000 2.280 317 E HA 0.820 5.170 4.350 -0.001 0.000 0.264 317 E C 0.534 177.173 176.600 0.065 0.000 1.064 317 E CA 0.357 56.783 56.400 0.043 0.000 0.900 317 E CB 1.978 31.698 29.700 0.034 0.000 1.123 317 E HN 1.023 nan 8.360 nan 0.000 0.418 318 G N -0.307 108.543 108.800 0.083 0.000 2.293 318 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.282 318 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.282 318 G C -1.249 173.725 174.900 0.122 0.000 1.299 318 G CA -0.405 44.750 45.100 0.092 0.000 1.018 318 G HN 0.375 nan 8.290 nan 0.000 0.478 319 K N 0.277 120.749 120.400 0.119 0.000 2.213 319 K HA 0.515 4.835 4.320 -0.001 0.000 0.270 319 K C 0.065 176.774 176.600 0.181 0.000 1.002 319 K CA -0.467 55.905 56.287 0.142 0.000 0.868 319 K CB 0.841 33.399 32.500 0.095 0.000 1.093 319 K HN 0.918 nan 8.250 nan 0.000 0.454 320 W N 4.306 125.638 121.300 0.053 0.000 2.158 320 W HA 0.187 4.847 4.660 -0.001 0.000 0.339 320 W C -0.151 176.400 176.519 0.053 0.000 1.294 320 W CA 0.216 57.595 57.345 0.057 0.000 1.231 320 W CB 0.626 30.112 29.460 0.044 0.000 1.143 320 W HN 0.716 nan 8.180 nan 0.000 0.571 321 N N 4.064 122.282 118.700 -0.803 0.000 2.573 321 N HA 0.053 4.792 4.740 -0.001 0.000 0.262 321 N C 0.052 175.217 175.510 -0.575 0.000 1.029 321 N CA -0.238 52.516 53.050 -0.494 0.000 0.882 321 N CB 0.724 38.998 38.487 -0.355 0.000 1.204 321 N HN 0.281 nan 8.380 nan 0.000 0.519 322 D N 1.404 121.700 120.400 -0.173 0.000 2.264 322 D HA -0.121 4.519 4.640 -0.001 0.000 0.208 322 D C 1.003 177.298 176.300 -0.007 0.000 0.966 322 D CA 0.770 54.791 54.000 0.035 0.000 0.864 322 D CB 0.338 41.226 40.800 0.145 0.000 0.933 322 D HN 0.662 nan 8.370 nan 0.000 0.499 323 D N -0.469 119.898 120.400 -0.055 0.000 2.117 323 D HA -0.073 4.566 4.640 -0.001 0.000 0.198 323 D C 2.075 178.346 176.300 -0.048 0.000 0.982 323 D CA 0.732 54.710 54.000 -0.036 0.000 0.828 323 D CB 0.007 40.784 40.800 -0.038 0.000 0.967 323 D HN 0.162 nan 8.370 nan 0.000 0.464 324 L N -1.092 120.066 121.223 -0.109 0.000 2.109 324 L HA 0.092 4.432 4.340 -0.001 0.000 0.207 324 L C 1.139 177.982 176.870 -0.045 0.000 1.086 324 L CA 0.462 55.248 54.840 -0.091 0.000 0.760 324 L CB -0.102 41.875 42.059 -0.136 0.000 0.910 324 L HN 0.170 nan 8.230 nan 0.000 0.437 325 M N -0.602 118.971 119.600 -0.047 0.000 2.365 325 M HA 0.324 4.804 4.480 -0.001 0.000 0.288 325 M C -1.786 174.683 176.300 0.281 0.000 1.152 325 M CA -0.513 54.857 55.300 0.117 0.000 0.948 325 M CB 2.342 35.056 32.600 0.191 0.000 1.729 325 M HN -0.214 nan 8.290 nan 0.000 0.487 326 K N 2.790 123.333 120.400 0.239 0.000 2.513 326 K HA 0.306 4.625 4.320 -0.001 0.000 0.251 326 K C -1.485 175.205 176.600 0.150 0.000 0.939 326 K CA -0.520 55.911 56.287 0.239 0.000 0.793 326 K CB 2.486 35.086 32.500 0.168 0.000 1.241 326 K HN 0.811 nan 8.250 nan 0.000 0.431 327 Q N 5.792 125.660 119.800 0.114 0.000 2.348 327 Q HA 0.082 4.421 4.340 -0.001 0.000 0.251 327 Q C 0.761 176.788 176.000 0.046 0.000 1.113 327 Q CA -0.283 55.552 55.803 0.054 0.000 0.902 327 Q CB 0.484 29.225 28.738 0.005 0.000 1.333 327 Q HN 0.614 nan 8.270 nan 0.000 0.457 328 I N 2.510 123.107 120.570 0.044 0.000 2.233 328 I HA -0.125 4.044 4.170 -0.001 0.000 0.243 328 I C 0.478 176.609 176.117 0.022 0.000 1.093 328 I CA 1.558 62.880 61.300 0.035 0.000 1.380 328 I CB -0.410 37.610 38.000 0.034 0.000 1.067 328 I HN 0.528 nan 8.210 nan 0.000 0.413 329 K N 0.909 121.320 120.400 0.017 0.000 2.507 329 K HA 0.580 4.899 4.320 -0.001 0.000 0.252 329 K C -0.621 175.981 176.600 0.003 0.000 0.943 329 K CA -0.471 55.821 56.287 0.008 0.000 0.808 329 K CB 2.825 35.330 32.500 0.008 0.000 1.142 329 K HN -0.016 nan 8.250 nan 0.000 0.426 330 A N 3.712 126.529 122.820 -0.004 0.000 2.406 330 A HA 0.324 4.644 4.320 -0.001 0.000 0.243 330 A C -2.049 175.530 177.584 -0.010 0.000 1.082 330 A CA -0.818 51.212 52.037 -0.012 0.000 0.786 330 A CB -0.699 18.290 19.000 -0.019 0.000 1.029 330 A HN 0.417 nan 8.150 nan 0.000 0.495 331 P HA 0.366 nan 4.420 nan 0.000 0.262 331 P C -0.390 176.903 177.300 -0.011 0.000 1.182 331 P CA 1.001 64.094 63.100 -0.011 0.000 0.761 331 P CB 0.553 32.243 31.700 -0.015 0.000 0.795 332 A N 3.951 126.766 122.820 -0.008 0.000 2.601 332 A HA 0.650 4.970 4.320 -0.001 0.000 0.291 332 A C -2.776 174.804 177.584 -0.006 0.000 1.075 332 A CA -1.141 50.892 52.037 -0.007 0.000 0.671 332 A CB -0.313 18.683 19.000 -0.006 0.000 1.277 332 A HN 0.363 nan 8.150 nan 0.000 0.417 333 P HA 0.348 nan 4.420 nan 0.000 0.267 333 P C -0.504 176.794 177.300 -0.004 0.000 1.200 333 P CA 0.029 63.126 63.100 -0.005 0.000 0.772 333 P CB 0.141 31.838 31.700 -0.005 0.000 0.855 334 I N 4.247 124.814 120.570 -0.004 0.000 2.662 334 I HA 0.026 4.195 4.170 -0.001 0.000 0.285 334 I C -1.501 174.615 176.117 -0.002 0.000 1.161 334 I CA -1.404 59.895 61.300 -0.003 0.000 1.415 334 I CB -0.233 37.765 38.000 -0.003 0.000 1.385 334 I HN 0.293 nan 8.210 nan 0.000 0.552 335 P HA 0.197 nan 4.420 nan 0.000 0.268 335 P C -0.803 176.497 177.300 -0.001 0.000 1.204 335 P CA -0.223 62.876 63.100 -0.001 0.000 0.768 335 P CB 0.511 32.211 31.700 0.000 0.000 0.842 336 R N 0.000 120.499 120.500 -0.001 0.000 2.786 336 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.001 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