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 1wa0_1_X DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPHHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.219 176.300 -0.135 0.000 2.045 2 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 2 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 3 A N 2.660 125.294 122.820 -0.311 0.000 2.015 3 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 3 A C 1.570 178.962 177.584 -0.320 0.000 1.163 3 A CA 1.282 52.940 52.037 -0.631 0.000 0.646 3 A CB -0.158 18.090 19.000 -1.253 0.000 0.806 3 A HN 0.670 nan 8.150 nan 0.000 0.448 4 D N -0.217 120.075 120.400 -0.181 0.000 2.218 4 D HA -0.061 4.579 4.640 -0.001 0.000 0.204 4 D C 2.034 178.312 176.300 -0.037 0.000 0.976 4 D CA 1.824 55.779 54.000 -0.076 0.000 0.853 4 D CB -0.039 40.725 40.800 -0.060 0.000 0.939 4 D HN 0.599 nan 8.370 nan 0.000 0.481 5 K N 0.198 120.567 120.400 -0.052 0.000 2.393 5 K HA 0.169 4.488 4.320 -0.001 0.000 0.193 5 K C 1.236 177.830 176.600 -0.011 0.000 1.026 5 K CA 0.079 56.349 56.287 -0.028 0.000 1.064 5 K CB -0.464 32.020 32.500 -0.027 0.000 0.833 5 K HN 0.120 nan 8.250 nan 0.000 0.521 6 L N 1.301 122.513 121.223 -0.018 0.000 2.418 6 L HA 0.299 4.638 4.340 -0.001 0.000 0.265 6 L C -2.208 174.709 176.870 0.079 0.000 1.143 6 L CA -2.253 52.589 54.840 0.002 0.000 0.809 6 L CB 0.986 43.018 42.059 -0.045 0.000 1.124 6 L HN 0.071 nan 8.230 nan 0.000 0.456 7 P HA 0.082 nan 4.420 nan 0.000 0.268 7 P C -0.998 176.380 177.300 0.129 0.000 1.205 7 P CA 0.120 63.273 63.100 0.087 0.000 0.771 7 P CB 0.332 32.049 31.700 0.029 0.000 0.858 8 H N -0.064 118.969 119.070 -0.061 0.000 2.479 8 H HA 0.471 5.026 4.556 -0.001 0.000 0.335 8 H C -0.028 175.253 175.328 -0.079 0.000 1.142 8 H CA -0.404 55.600 56.048 -0.074 0.000 1.234 8 H CB 1.830 31.544 29.762 -0.080 0.000 1.503 8 H HN 0.301 nan 8.280 nan 0.000 0.510 9 T N 1.628 116.171 114.554 -0.018 0.000 2.906 9 T HA 0.355 4.704 4.350 -0.001 0.000 0.295 9 T C -1.075 173.539 174.700 -0.142 0.000 1.075 9 T CA -0.909 61.152 62.100 -0.066 0.000 1.005 9 T CB 1.239 70.063 68.868 -0.073 0.000 1.136 9 T HN 0.525 nan 8.240 nan 0.000 0.498 10 K N 2.217 122.526 120.400 -0.151 0.000 2.376 10 K HA 0.689 5.009 4.320 -0.001 0.000 0.257 10 K C -1.301 175.144 176.600 -0.258 0.000 0.939 10 K CA -0.763 55.396 56.287 -0.212 0.000 0.809 10 K CB 2.228 34.654 32.500 -0.125 0.000 1.121 10 K HN 0.308 nan 8.250 nan 0.000 0.425 11 V N 2.333 121.986 119.914 -0.434 0.000 2.483 11 V HA 0.265 4.384 4.120 -0.001 0.000 0.295 11 V C -0.149 175.786 176.094 -0.265 0.000 1.035 11 V CA -0.666 61.382 62.300 -0.420 0.000 0.896 11 V CB 1.929 33.313 31.823 -0.732 0.000 0.986 11 V HN 0.749 nan 8.190 nan 0.000 0.447 12 T N 6.610 121.071 114.554 -0.154 0.000 2.743 12 T HA 0.512 4.861 4.350 -0.001 0.000 0.293 12 T C -0.004 174.686 174.700 -0.016 0.000 0.945 12 T CA -0.129 61.940 62.100 -0.051 0.000 1.030 12 T CB 0.285 69.146 68.868 -0.011 0.000 0.912 12 T HN 0.325 nan 8.240 nan 0.000 0.483 13 L N 3.740 124.994 121.223 0.053 0.000 2.436 13 L HA 0.605 4.944 4.340 -0.001 0.000 0.265 13 L C 0.475 177.428 176.870 0.139 0.000 1.168 13 L CA -0.656 54.260 54.840 0.127 0.000 0.815 13 L CB 0.693 42.846 42.059 0.157 0.000 1.109 13 L HN 0.408 nan 8.230 nan 0.000 0.462 14 V N -0.544 119.479 119.914 0.183 0.000 2.960 14 V HA 0.844 4.964 4.120 -0.001 0.000 0.315 14 V C -0.009 176.169 176.094 0.140 0.000 1.087 14 V CA -1.003 61.387 62.300 0.150 0.000 0.982 14 V CB 1.638 33.556 31.823 0.158 0.000 1.039 14 V HN 0.820 nan 8.190 nan 0.000 0.437 15 A N 3.498 126.387 122.820 0.114 0.000 2.440 15 A HA 0.704 5.023 4.320 -0.001 0.000 0.251 15 A C -2.218 175.431 177.584 0.108 0.000 1.089 15 A CA -1.221 50.878 52.037 0.102 0.000 0.779 15 A CB -0.614 18.435 19.000 0.081 0.000 1.022 15 A HN 0.844 nan 8.150 nan 0.000 0.492 16 P HA 0.050 nan 4.420 nan 0.000 0.267 16 P C -1.842 175.516 177.300 0.097 0.000 1.201 16 P CA -0.601 62.559 63.100 0.101 0.000 0.775 16 P CB 0.151 31.902 31.700 0.085 0.000 0.854 17 P HA 0.011 nan 4.420 nan 0.000 0.257 17 P C -0.112 177.335 177.300 0.245 0.000 1.281 17 P CA 0.558 63.748 63.100 0.150 0.000 0.826 17 P CB 0.417 32.180 31.700 0.105 0.000 1.237 18 Q N 0.178 120.097 119.800 0.198 0.000 2.396 18 Q HA 0.333 4.673 4.340 -0.001 0.000 0.221 18 Q C 0.038 176.106 176.000 0.115 0.000 1.025 18 Q CA -0.323 55.575 55.803 0.157 0.000 0.946 18 Q CB 0.937 29.757 28.738 0.136 0.000 1.224 18 Q HN -0.081 nan 8.270 nan 0.000 0.539 19 V N 0.552 120.515 119.914 0.081 0.000 2.656 19 V HA 0.172 4.291 4.120 -0.001 0.000 0.307 19 V C -0.456 175.701 176.094 0.104 0.000 1.051 19 V CA -1.111 61.225 62.300 0.059 0.000 0.893 19 V CB 1.536 33.352 31.823 -0.012 0.000 0.999 19 V HN 0.918 nan 8.190 nan 0.000 0.426 20 H N 3.818 122.982 119.070 0.157 0.000 2.871 20 H HA 0.322 4.878 4.556 -0.001 0.000 0.355 20 H C -2.617 172.878 175.328 0.278 0.000 1.092 20 H CA -1.626 54.530 56.048 0.180 0.000 1.420 20 H CB -0.359 29.507 29.762 0.172 0.000 1.400 20 H HN 0.374 nan 8.280 nan 0.000 0.604 21 P HA 0.011 nan 4.420 nan 0.000 0.263 21 P C -0.553 176.962 177.300 0.358 0.000 1.175 21 P CA 0.904 64.146 63.100 0.237 0.000 0.761 21 P CB 0.230 32.027 31.700 0.161 0.000 0.794 22 H N -0.310 118.818 119.070 0.097 0.000 3.003 22 H HA 0.410 4.965 4.556 -0.001 0.000 0.327 22 H C -1.113 174.268 175.328 0.089 0.000 1.353 22 H CA -0.891 55.232 56.048 0.125 0.000 1.142 22 H CB 0.910 30.720 29.762 0.081 0.000 1.864 22 H HN 0.314 nan 8.280 nan 0.000 0.529 23 E N 0.820 121.103 120.200 0.138 0.000 2.319 23 E HA 0.158 4.508 4.350 -0.001 0.000 0.268 23 E C 0.208 176.925 176.600 0.194 0.000 1.050 23 E CA -0.471 55.961 56.400 0.054 0.000 0.878 23 E CB 2.261 31.994 29.700 0.054 0.000 1.066 23 E HN 0.518 nan 8.360 nan 0.000 0.406 24 Q N 0.781 120.594 119.800 0.021 0.000 1.956 24 Q HA 0.215 4.555 4.340 -0.001 0.000 0.555 24 Q C 0.136 176.224 176.000 0.147 0.000 0.966 24 Q CA -0.100 55.738 55.803 0.058 0.000 0.791 24 Q CB -0.151 28.476 28.738 -0.186 0.000 2.750 24 Q HN 0.611 nan 8.270 nan 0.000 0.344 25 A N 0.849 123.675 122.820 0.011 0.000 2.540 25 A HA 0.260 4.579 4.320 -0.001 0.000 0.239 25 A C -0.058 177.500 177.584 -0.044 0.000 1.061 25 A CA 0.629 52.663 52.037 -0.005 0.000 0.758 25 A CB 0.164 19.139 19.000 -0.041 0.000 0.991 25 A HN 0.315 nan 8.150 nan 0.000 0.502 26 T N 0.768 115.265 114.554 -0.095 0.000 2.903 26 T HA 0.465 4.815 4.350 -0.001 0.000 0.299 26 T C 0.484 175.113 174.700 -0.119 0.000 1.093 26 T CA -0.673 61.334 62.100 -0.155 0.000 1.002 26 T CB 1.158 69.822 68.868 -0.340 0.000 1.127 26 T HN 0.611 nan 8.240 nan 0.000 0.488 27 K N 1.340 121.682 120.400 -0.097 0.000 2.393 27 K HA 0.211 4.531 4.320 -0.001 0.000 0.193 27 K C 0.891 177.446 176.600 -0.075 0.000 1.026 27 K CA -0.130 56.114 56.287 -0.073 0.000 1.064 27 K CB 0.377 32.844 32.500 -0.056 0.000 0.833 27 K HN 0.445 nan 8.250 nan 0.000 0.521 28 S N 0.580 116.218 115.700 -0.103 0.000 2.572 28 S HA 0.246 4.715 4.470 -0.001 0.000 0.279 28 S C 0.483 175.035 174.600 -0.079 0.000 1.341 28 S CA -0.643 57.503 58.200 -0.091 0.000 1.043 28 S CB 0.662 63.795 63.200 -0.112 0.000 0.887 28 S HN 0.316 nan 8.310 nan 0.000 0.516 29 G N 3.251 112.023 108.800 -0.047 0.000 2.557 29 G HA2 0.526 4.486 3.960 -0.001 0.000 0.292 29 G HA3 0.526 4.486 3.960 -0.001 0.000 0.292 29 G C -2.827 172.064 174.900 -0.015 0.000 1.237 29 G CA -1.544 43.541 45.100 -0.026 0.000 0.978 29 G HN 0.587 nan 8.290 nan 0.000 0.498 30 P HA 0.152 nan 4.420 nan 0.000 0.266 30 P C -0.447 176.876 177.300 0.039 0.000 1.193 30 P CA 0.450 63.574 63.100 0.040 0.000 0.770 30 P CB 0.520 32.268 31.700 0.079 0.000 0.836 31 K N 0.620 121.046 120.400 0.043 0.000 2.480 31 K HA 0.476 4.796 4.320 -0.001 0.000 0.258 31 K C -1.247 175.341 176.600 -0.019 0.000 0.990 31 K CA -1.120 55.166 56.287 -0.001 0.000 0.857 31 K CB 2.000 34.487 32.500 -0.022 0.000 1.384 31 K HN 0.001 nan 8.250 nan 0.000 0.446 32 V N 2.451 122.253 119.914 -0.187 0.000 2.368 32 V HA 0.129 4.249 4.120 -0.001 0.000 0.266 32 V C -0.225 175.686 176.094 -0.305 0.000 1.045 32 V CA -0.661 61.435 62.300 -0.340 0.000 0.899 32 V CB 0.963 32.268 31.823 -0.863 0.000 1.006 32 V HN 0.395 nan 8.190 nan 0.000 0.470 33 V N 5.370 125.163 119.914 -0.201 0.000 2.383 33 V HA 0.335 4.455 4.120 -0.001 0.000 0.275 33 V C 0.250 176.140 176.094 -0.339 0.000 1.036 33 V CA -0.598 61.550 62.300 -0.254 0.000 0.889 33 V CB 1.236 32.961 31.823 -0.162 0.000 0.985 33 V HN 0.866 nan 8.190 nan 0.000 0.459 34 E N 4.240 124.188 120.200 -0.421 0.000 2.175 34 E HA 0.614 4.963 4.350 -0.001 0.000 0.278 34 E C -1.375 174.915 176.600 -0.516 0.000 0.969 34 E CA -0.239 55.981 56.400 -0.301 0.000 0.796 34 E CB 1.562 31.176 29.700 -0.143 0.000 1.104 34 E HN 0.541 nan 8.360 nan 0.000 0.395 35 F N 0.332 120.230 119.950 -0.086 0.000 2.593 35 F HA 0.490 5.017 4.527 -0.001 0.000 0.320 35 F C 0.236 176.012 175.800 -0.039 0.000 1.060 35 F CA -0.718 57.238 58.000 -0.072 0.000 0.940 35 F CB 2.341 41.291 39.000 -0.083 0.000 1.268 35 F HN 0.146 nan 8.300 nan 0.000 0.475 36 T N 2.705 117.365 114.554 0.177 0.000 2.893 36 T HA 0.683 5.032 4.350 -0.001 0.000 0.293 36 T C -0.759 174.009 174.700 0.114 0.000 1.027 36 T CA -0.685 61.486 62.100 0.118 0.000 0.988 36 T CB 1.475 70.387 68.868 0.073 0.000 1.043 36 T HN 0.401 nan 8.240 nan 0.000 0.461 37 M N 1.894 121.557 119.600 0.105 0.000 2.446 37 M HA 0.461 4.941 4.480 -0.001 0.000 0.294 37 M C -0.878 175.501 176.300 0.131 0.000 1.158 37 M CA -0.745 54.627 55.300 0.120 0.000 0.899 37 M CB 2.787 35.457 32.600 0.118 0.000 1.687 37 M HN 0.458 nan 8.290 nan 0.000 0.455 38 T N 3.001 117.625 114.554 0.117 0.000 2.786 38 T HA 0.576 4.926 4.350 -0.001 0.000 0.283 38 T C -0.155 174.574 174.700 0.048 0.000 0.992 38 T CA -0.520 61.627 62.100 0.077 0.000 0.954 38 T CB 0.864 69.764 68.868 0.053 0.000 0.934 38 T HN 0.427 nan 8.240 nan 0.000 0.440 39 I N 2.950 123.510 120.570 -0.018 0.000 2.588 39 I HA 0.200 4.370 4.170 -0.001 0.000 0.283 39 I C 0.780 176.810 176.117 -0.145 0.000 1.119 39 I CA 0.173 61.367 61.300 -0.177 0.000 1.419 39 I CB 0.495 38.269 38.000 -0.377 0.000 1.394 39 I HN 0.574 nan 8.210 nan 0.000 0.562 40 E N 6.456 126.559 120.200 -0.161 0.000 2.244 40 E HA 0.291 4.640 4.350 -0.001 0.000 0.260 40 E C -1.180 175.342 176.600 -0.131 0.000 0.884 40 E CA -0.652 55.684 56.400 -0.107 0.000 0.777 40 E CB 1.078 30.743 29.700 -0.059 0.000 1.197 40 E HN 0.530 nan 8.360 nan 0.000 0.416 41 E N 4.124 124.267 120.200 -0.096 0.000 2.289 41 E HA 0.271 4.621 4.350 -0.001 0.000 0.278 41 E C -0.654 175.916 176.600 -0.050 0.000 1.032 41 E CA -0.144 56.213 56.400 -0.072 0.000 0.854 41 E CB 1.096 30.787 29.700 -0.015 0.000 1.046 41 E HN 0.405 nan 8.360 nan 0.000 0.409 42 K N 1.282 121.647 120.400 -0.057 0.000 2.587 42 K HA 0.348 4.667 4.320 -0.001 0.000 0.276 42 K C -1.231 175.343 176.600 -0.043 0.000 0.956 42 K CA -1.100 55.162 56.287 -0.041 0.000 0.857 42 K CB 1.336 33.811 32.500 -0.042 0.000 1.431 42 K HN 0.133 nan 8.250 nan 0.000 0.420 43 K N 2.277 122.662 120.400 -0.025 0.000 2.322 43 K HA 0.284 4.603 4.320 -0.001 0.000 0.283 43 K C -0.854 175.722 176.600 -0.041 0.000 1.042 43 K CA -0.081 56.193 56.287 -0.023 0.000 0.958 43 K CB 0.600 33.100 32.500 -0.000 0.000 0.984 43 K HN 0.586 nan 8.250 nan 0.000 0.473 44 M N 3.120 122.684 119.600 -0.060 0.000 2.464 44 M HA 0.263 4.742 4.480 -0.001 0.000 0.308 44 M C -0.916 175.334 176.300 -0.083 0.000 1.127 44 M CA -1.195 54.060 55.300 -0.075 0.000 0.913 44 M CB 2.297 34.836 32.600 -0.102 0.000 1.689 44 M HN 0.148 nan 8.290 nan 0.000 0.445 45 V N 3.681 123.551 119.914 -0.073 0.000 2.432 45 V HA 0.189 4.308 4.120 -0.001 0.000 0.271 45 V C 0.742 176.775 176.094 -0.101 0.000 1.046 45 V CA -0.055 62.198 62.300 -0.078 0.000 0.945 45 V CB 0.763 32.556 31.823 -0.049 0.000 0.992 45 V HN 0.886 nan 8.190 nan 0.000 0.471 46 I N 0.650 121.132 120.570 -0.148 0.000 4.082 46 I HA 0.457 4.627 4.170 -0.001 0.000 0.337 46 I C 0.249 176.289 176.117 -0.130 0.000 1.352 46 I CA -0.088 61.105 61.300 -0.178 0.000 1.097 46 I CB 0.482 38.302 38.000 -0.300 0.000 1.048 46 I HN 0.648 nan 8.210 nan 0.000 0.393 47 D N -1.144 119.208 120.400 -0.080 0.000 2.752 47 D HA 0.192 4.832 4.640 -0.001 0.000 0.313 47 D C -0.123 176.180 176.300 0.005 0.000 1.225 47 D CA -0.552 53.448 54.000 -0.001 0.000 0.976 47 D CB 0.406 41.269 40.800 0.105 0.000 1.443 47 D HN -0.161 nan 8.370 nan 0.000 0.515 48 D N -1.024 119.389 120.400 0.021 0.000 2.347 48 D HA -0.029 4.611 4.640 -0.001 0.000 0.213 48 D C 1.044 177.359 176.300 0.024 0.000 0.985 48 D CA 0.718 54.728 54.000 0.016 0.000 0.879 48 D CB 0.237 41.046 40.800 0.016 0.000 0.919 48 D HN 0.604 nan 8.370 nan 0.000 0.526 49 K N -0.568 119.856 120.400 0.041 0.000 2.372 49 K HA 0.341 4.660 4.320 -0.001 0.000 0.200 49 K C 1.039 177.665 176.600 0.044 0.000 1.022 49 K CA 0.302 56.618 56.287 0.048 0.000 1.125 49 K CB 0.573 33.117 32.500 0.073 0.000 0.855 49 K HN -0.053 nan 8.250 nan 0.000 0.524 50 G N 0.975 109.789 108.800 0.024 0.000 2.141 50 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.242 50 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.242 50 G C 0.003 174.903 174.900 0.000 0.000 0.982 50 G CA 0.165 45.270 45.100 0.009 0.000 0.662 50 G HN 0.362 nan 8.290 nan 0.000 0.527 51 T N 2.032 116.583 114.554 -0.004 0.000 2.928 51 T HA 0.464 4.813 4.350 -0.001 0.000 0.305 51 T C 0.954 175.585 174.700 -0.115 0.000 1.035 51 T CA 1.023 63.090 62.100 -0.056 0.000 1.145 51 T CB 1.068 69.834 68.868 -0.171 0.000 0.963 51 T HN 0.985 nan 8.240 nan 0.000 0.545 52 T N 1.154 115.656 114.554 -0.087 0.000 2.925 52 T HA 0.686 5.035 4.350 -0.001 0.000 0.285 52 T C -0.658 173.989 174.700 -0.089 0.000 1.021 52 T CA -1.098 60.954 62.100 -0.080 0.000 1.042 52 T CB 1.331 70.183 68.868 -0.027 0.000 1.037 52 T HN 0.356 nan 8.240 nan 0.000 0.481 53 L N 1.528 122.697 121.223 -0.091 0.000 2.341 53 L HA 0.464 4.803 4.340 -0.001 0.000 0.278 53 L C -0.328 176.527 176.870 -0.025 0.000 1.005 53 L CA -0.510 54.290 54.840 -0.067 0.000 0.818 53 L CB 1.975 43.955 42.059 -0.132 0.000 1.259 53 L HN 0.630 nan 8.230 nan 0.000 0.418 54 Q N 4.328 124.143 119.800 0.025 0.000 2.402 54 Q HA 0.450 4.790 4.340 -0.001 0.000 0.238 54 Q C -0.412 175.559 176.000 -0.048 0.000 1.126 54 Q CA 0.013 55.825 55.803 0.015 0.000 0.904 54 Q CB 0.965 29.739 28.738 0.060 0.000 1.357 54 Q HN 0.777 nan 8.270 nan 0.000 0.491 55 A N 3.605 126.375 122.820 -0.083 0.000 2.281 55 A HA 0.864 5.184 4.320 -0.001 0.000 0.329 55 A C -0.239 177.251 177.584 -0.157 0.000 1.122 55 A CA -0.531 51.423 52.037 -0.138 0.000 0.850 55 A CB 1.018 19.928 19.000 -0.150 0.000 1.207 55 A HN 0.698 nan 8.150 nan 0.000 0.495 56 M N 1.195 120.675 119.600 -0.200 0.000 2.324 56 M HA 0.470 4.950 4.480 -0.001 0.000 0.288 56 M C -0.687 175.466 176.300 -0.244 0.000 1.097 56 M CA -0.371 54.798 55.300 -0.219 0.000 0.928 56 M CB 2.630 35.088 32.600 -0.237 0.000 1.648 56 M HN 0.853 nan 8.290 nan 0.000 0.460 57 T N -1.010 113.381 114.554 -0.272 0.000 2.903 57 T HA 0.728 5.078 4.350 -0.001 0.000 0.299 57 T C -0.994 173.529 174.700 -0.295 0.000 1.093 57 T CA -0.692 61.276 62.100 -0.221 0.000 1.002 57 T CB 1.239 70.038 68.868 -0.116 0.000 1.127 57 T HN 0.311 nan 8.240 nan 0.000 0.488 58 F N 2.239 122.186 119.950 -0.004 0.000 2.420 58 F HA 0.429 4.955 4.527 -0.001 0.000 0.352 58 F C 1.321 177.140 175.800 0.031 0.000 1.108 58 F CA -0.298 57.722 58.000 0.032 0.000 1.162 58 F CB 0.397 39.481 39.000 0.140 0.000 1.118 58 F HN 0.734 nan 8.300 nan 0.000 0.510 59 N N 2.044 120.854 118.700 0.183 0.000 2.708 59 N HA -0.212 4.528 4.740 -0.001 0.000 0.251 59 N C 1.040 176.592 175.510 0.070 0.000 1.123 59 N CA 1.363 54.485 53.050 0.120 0.000 0.739 59 N CB -1.181 37.394 38.487 0.145 0.000 1.113 59 N HN 1.090 nan 8.380 nan 0.000 0.561 60 G N -2.480 106.338 108.800 0.030 0.000 2.179 60 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 60 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 60 G C 0.023 174.917 174.900 -0.009 0.000 0.977 60 G CA 1.018 46.117 45.100 -0.001 0.000 0.641 60 G HN 1.445 nan 8.290 nan 0.000 0.533 61 S N -0.762 114.945 115.700 0.012 0.000 2.566 61 S HA 0.848 5.318 4.470 -0.001 0.000 0.298 61 S C -0.413 174.159 174.600 -0.047 0.000 1.083 61 S CA -0.858 57.338 58.200 -0.007 0.000 0.978 61 S CB 2.161 65.384 63.200 0.039 0.000 1.073 61 S HN 0.364 nan 8.310 nan 0.000 0.491 62 M N 3.081 122.598 119.600 -0.139 0.000 2.167 62 M HA 0.440 4.920 4.480 -0.001 0.000 0.333 62 M C -2.467 173.800 176.300 -0.055 0.000 1.030 62 M CA -2.087 53.031 55.300 -0.303 0.000 0.963 62 M CB 2.004 34.127 32.600 -0.795 0.000 1.589 62 M HN 0.530 nan 8.290 nan 0.000 0.431 63 P HA 0.164 nan 4.420 nan 0.000 0.277 63 P C 0.161 177.554 177.300 0.155 0.000 1.276 63 P CA -0.193 63.078 63.100 0.285 0.000 0.788 63 P CB 0.333 32.182 31.700 0.248 0.000 1.114 64 G N 0.323 109.242 108.800 0.198 0.000 2.732 64 G HA2 0.228 4.188 3.960 -0.001 0.000 0.244 64 G HA3 0.228 4.188 3.960 -0.001 0.000 0.244 64 G C -2.220 172.805 174.900 0.208 0.000 1.226 64 G CA -0.768 44.492 45.100 0.266 0.000 0.860 64 G HN 0.433 nan 8.290 nan 0.000 0.583 65 P HA 0.132 nan 4.420 nan 0.000 0.272 65 P C -0.058 177.364 177.300 0.203 0.000 1.223 65 P CA -0.050 63.159 63.100 0.183 0.000 0.784 65 P CB 0.635 32.437 31.700 0.170 0.000 0.923 66 T N 2.916 117.563 114.554 0.155 0.000 2.794 66 T HA 0.295 4.645 4.350 -0.001 0.000 0.296 66 T C 0.182 174.968 174.700 0.144 0.000 0.949 66 T CA 0.041 62.218 62.100 0.129 0.000 1.101 66 T CB -0.186 68.709 68.868 0.046 0.000 0.905 66 T HN 0.130 nan 8.240 nan 0.000 0.516 67 L N 4.529 125.788 121.223 0.061 0.000 2.275 67 L HA 0.510 4.850 4.340 -0.001 0.000 0.288 67 L C -0.224 176.672 176.870 0.043 0.000 1.046 67 L CA -0.317 54.471 54.840 -0.088 0.000 0.805 67 L CB 1.470 43.116 42.059 -0.688 0.000 1.193 67 L HN 0.366 nan 8.230 nan 0.000 0.426 68 V N 4.333 124.440 119.914 0.322 0.000 2.487 68 V HA 0.799 4.919 4.120 -0.001 0.000 0.298 68 V C -0.033 176.199 176.094 0.230 0.000 1.028 68 V CA -0.672 61.661 62.300 0.055 0.000 0.860 68 V CB 1.830 33.381 31.823 -0.453 0.000 0.991 68 V HN 0.586 nan 8.190 nan 0.000 0.427 69 V N 1.810 121.771 119.914 0.077 0.000 3.105 69 V HA 0.749 4.868 4.120 -0.001 0.000 0.311 69 V C -1.051 174.980 176.094 -0.106 0.000 1.287 69 V CA -0.904 61.456 62.300 0.100 0.000 1.066 69 V CB 2.265 34.152 31.823 0.106 0.000 1.105 69 V HN 0.822 nan 8.190 nan 0.000 0.462 70 H N -0.409 118.696 119.070 0.060 0.000 2.573 70 H HA 0.565 5.121 4.556 -0.001 0.000 0.351 70 H C -0.293 175.044 175.328 0.014 0.000 1.163 70 H CA -0.292 55.785 56.048 0.047 0.000 1.205 70 H CB 1.429 31.214 29.762 0.038 0.000 1.605 70 H HN 0.926 nan 8.280 nan 0.000 0.525 71 E N 0.858 121.130 120.200 0.120 0.000 2.529 71 E HA 0.085 4.435 4.350 -0.001 0.000 0.259 71 E C 0.650 177.263 176.600 0.022 0.000 0.966 71 E CA 1.157 57.591 56.400 0.056 0.000 0.937 71 E CB 0.058 29.801 29.700 0.072 0.000 0.923 71 E HN 0.939 nan 8.360 nan 0.000 0.468 72 G N 4.020 112.783 108.800 -0.060 0.000 2.241 72 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.244 72 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.244 72 G C 0.030 174.832 174.900 -0.164 0.000 0.998 72 G CA 0.183 45.221 45.100 -0.104 0.000 0.621 72 G HN 0.642 nan 8.290 nan 0.000 0.519 73 D N -0.161 120.173 120.400 -0.110 0.000 2.363 73 D HA 0.517 5.157 4.640 -0.001 0.000 0.240 73 D C -0.002 176.107 176.300 -0.318 0.000 1.236 73 D CA 0.371 54.319 54.000 -0.087 0.000 0.927 73 D CB 0.256 41.051 40.800 -0.008 0.000 1.150 73 D HN 0.237 nan 8.370 nan 0.000 0.458 74 Y N -0.598 119.591 120.300 -0.186 0.000 2.352 74 Y HA 0.355 4.905 4.550 -0.001 0.000 0.339 74 Y C 0.126 175.793 175.900 -0.388 0.000 0.992 74 Y CA -0.926 56.997 58.100 -0.296 0.000 1.100 74 Y CB 1.459 39.770 38.460 -0.249 0.000 1.192 74 Y HN -0.070 nan 8.280 nan 0.000 0.458 75 V N 3.859 123.423 119.914 -0.583 0.000 2.432 75 V HA 0.273 4.392 4.120 -0.001 0.000 0.275 75 V C -0.369 175.434 176.094 -0.485 0.000 1.043 75 V CA -0.620 61.318 62.300 -0.603 0.000 0.925 75 V CB 1.330 32.405 31.823 -1.247 0.000 0.985 75 V HN 0.744 nan 8.190 nan 0.000 0.466 76 Q N 4.201 123.886 119.800 -0.192 0.000 2.401 76 Q HA 0.522 4.861 4.340 -0.001 0.000 0.260 76 Q C -1.426 174.579 176.000 0.008 0.000 1.034 76 Q CA -0.638 55.100 55.803 -0.108 0.000 0.737 76 Q CB 1.535 30.212 28.738 -0.102 0.000 1.227 76 Q HN 0.698 nan 8.270 nan 0.000 0.488 77 L N 3.212 124.445 121.223 0.017 0.000 2.282 77 L HA 0.537 4.876 4.340 -0.001 0.000 0.288 77 L C -0.822 176.103 176.870 0.092 0.000 1.033 77 L CA 0.241 55.137 54.840 0.092 0.000 0.807 77 L CB 1.942 44.070 42.059 0.115 0.000 1.209 77 L HN 0.473 nan 8.230 nan 0.000 0.423 78 T N 6.356 120.966 114.554 0.092 0.000 2.733 78 T HA 0.424 4.773 4.350 -0.001 0.000 0.294 78 T C -0.560 174.199 174.700 0.098 0.000 0.956 78 T CA -0.119 62.031 62.100 0.083 0.000 0.987 78 T CB 0.571 69.478 68.868 0.064 0.000 0.920 78 T HN 0.438 nan 8.240 nan 0.000 0.470 79 L N 6.082 127.371 121.223 0.109 0.000 2.272 79 L HA 0.599 4.938 4.340 -0.001 0.000 0.289 79 L C -0.806 176.128 176.870 0.108 0.000 1.032 79 L CA -0.373 54.544 54.840 0.129 0.000 0.810 79 L CB 1.010 43.166 42.059 0.163 0.000 1.205 79 L HN 0.391 nan 8.230 nan 0.000 0.422 80 V N 4.749 124.722 119.914 0.099 0.000 2.417 80 V HA 0.464 4.584 4.120 -0.001 0.000 0.291 80 V C -0.304 175.829 176.094 0.065 0.000 1.024 80 V CA -0.705 61.640 62.300 0.074 0.000 0.861 80 V CB 1.554 33.413 31.823 0.061 0.000 0.985 80 V HN 0.767 nan 8.190 nan 0.000 0.436 81 N N 6.207 124.947 118.700 0.067 0.000 2.706 81 N HA 0.427 5.167 4.740 -0.001 0.000 0.240 81 N C -2.842 172.703 175.510 0.058 0.000 1.039 81 N CA -2.061 51.029 53.050 0.067 0.000 0.888 81 N CB 1.538 40.100 38.487 0.125 0.000 1.128 81 N HN 0.282 nan 8.380 nan 0.000 0.512 82 P HA 0.049 nan 4.420 nan 0.000 0.268 82 P C 0.229 177.552 177.300 0.039 0.000 1.208 82 P CA -0.032 63.088 63.100 0.034 0.000 0.777 82 P CB 0.673 32.386 31.700 0.023 0.000 0.875 83 A N 1.904 124.743 122.820 0.033 0.000 2.178 83 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 83 A C 1.692 179.293 177.584 0.028 0.000 1.157 83 A CA 1.924 53.979 52.037 0.031 0.000 0.689 83 A CB -1.598 17.417 19.000 0.024 0.000 0.787 83 A HN 0.639 nan 8.150 nan 0.000 0.465 84 T N -1.811 112.758 114.554 0.026 0.000 3.072 84 T HA 0.001 4.351 4.350 -0.001 0.000 0.266 84 T C 0.698 175.414 174.700 0.028 0.000 1.127 84 T CA 0.229 62.342 62.100 0.022 0.000 1.107 84 T CB -0.374 68.504 68.868 0.016 0.000 0.910 84 T HN 0.311 nan 8.240 nan 0.000 0.513 85 N N 0.966 119.691 118.700 0.041 0.000 2.463 85 N HA 0.590 5.329 4.740 -0.001 0.000 0.270 85 N C 0.958 176.507 175.510 0.066 0.000 1.205 85 N CA 0.129 53.217 53.050 0.064 0.000 0.974 85 N CB 1.374 39.923 38.487 0.103 0.000 1.197 85 N HN 0.273 nan 8.380 nan 0.000 0.504 86 A N 0.498 123.362 122.820 0.072 0.000 2.140 86 A HA 0.233 4.553 4.320 -0.001 0.000 0.209 86 A C 0.396 177.999 177.584 0.031 0.000 1.181 86 A CA 0.632 52.696 52.037 0.045 0.000 0.824 86 A CB 0.207 19.228 19.000 0.035 0.000 0.879 86 A HN 0.479 nan 8.150 nan 0.000 0.480 87 M N 0.410 120.035 119.600 0.042 0.000 2.664 87 M HA 0.418 4.897 4.480 -0.001 0.000 0.314 87 M C -2.901 173.280 176.300 -0.197 0.000 1.200 87 M CA -2.778 52.478 55.300 -0.075 0.000 0.916 87 M CB 1.157 33.696 32.600 -0.102 0.000 1.717 87 M HN -0.108 nan 8.290 nan 0.000 0.470 88 P HA 0.285 nan 4.420 nan 0.000 0.274 88 P C -1.034 175.951 177.300 -0.525 0.000 1.231 88 P CA 0.235 63.202 63.100 -0.222 0.000 0.790 88 P CB 0.921 32.535 31.700 -0.142 0.000 0.951 89 H N 0.502 119.565 119.070 -0.011 0.000 2.960 89 H HA 0.449 5.004 4.556 -0.001 0.000 0.338 89 H C 0.014 175.344 175.328 0.003 0.000 1.261 89 H CA -0.317 55.714 56.048 -0.029 0.000 1.136 89 H CB 2.190 31.952 29.762 0.000 0.000 1.875 89 H HN 0.560 nan 8.280 nan 0.000 0.550 90 N N -0.907 117.903 118.700 0.183 0.000 3.449 90 N HA 0.402 5.141 4.740 -0.001 0.000 0.312 90 N C -1.859 173.785 175.510 0.223 0.000 1.557 90 N CA -0.690 52.454 53.050 0.158 0.000 0.864 90 N CB 1.787 40.322 38.487 0.080 0.000 1.799 90 N HN 0.367 nan 8.380 nan 0.000 0.554 91 V N -0.462 119.540 119.914 0.146 0.000 2.808 91 V HA 0.530 4.650 4.120 -0.001 0.000 0.308 91 V C -1.877 174.183 176.094 -0.056 0.000 1.099 91 V CA -0.554 61.780 62.300 0.058 0.000 0.920 91 V CB 1.802 33.599 31.823 -0.044 0.000 1.014 91 V HN 0.915 nan 8.190 nan 0.000 0.425 92 D N 5.453 125.716 120.400 -0.227 0.000 2.440 92 D HA 0.362 5.002 4.640 -0.001 0.000 0.239 92 D C -1.187 174.911 176.300 -0.335 0.000 1.084 92 D CA -0.168 53.684 54.000 -0.246 0.000 0.843 92 D CB 0.970 41.538 40.800 -0.386 0.000 1.097 92 D HN 0.290 nan 8.370 nan 0.000 0.531 93 F N 3.013 122.827 119.950 -0.227 0.000 2.390 93 F HA 0.248 4.774 4.527 -0.001 0.000 0.361 93 F C 1.901 177.599 175.800 -0.170 0.000 1.124 93 F CA -0.459 57.387 58.000 -0.256 0.000 1.149 93 F CB 1.047 39.697 39.000 -0.584 0.000 1.160 93 F HN 0.509 nan 8.300 nan 0.000 0.501 94 H N 2.089 121.153 119.070 -0.010 0.000 2.518 94 H HA -0.098 4.458 4.556 -0.001 0.000 0.289 94 H C 2.053 177.323 175.328 -0.097 0.000 1.051 94 H CA 0.486 56.559 56.048 0.041 0.000 1.280 94 H CB 0.329 30.214 29.762 0.205 0.000 1.380 94 H HN 0.903 nan 8.280 nan 0.000 0.566 95 G N 0.173 108.817 108.800 -0.259 0.000 2.744 95 G HA2 0.175 4.135 3.960 -0.001 0.000 0.211 95 G HA3 0.175 4.135 3.960 -0.001 0.000 0.211 95 G C 0.457 174.961 174.900 -0.661 0.000 1.143 95 G CA 0.408 44.899 45.100 -1.015 0.000 0.788 95 G HN 0.350 nan 8.290 nan 0.000 0.534 96 A N -0.639 121.802 122.820 -0.631 0.000 2.299 96 A HA 0.762 5.082 4.320 -0.001 0.000 0.332 96 A C -0.321 177.081 177.584 -0.304 0.000 1.131 96 A CA -0.372 51.253 52.037 -0.686 0.000 0.844 96 A CB 1.256 19.470 19.000 -1.309 0.000 1.251 96 A HN 0.030 nan 8.150 nan 0.000 0.486 97 T N 0.767 115.214 114.554 -0.180 0.000 2.791 97 T HA 0.676 5.026 4.350 -0.001 0.000 0.288 97 T C 0.101 174.767 174.700 -0.056 0.000 0.999 97 T CA 0.593 62.639 62.100 -0.089 0.000 0.952 97 T CB 0.808 69.648 68.868 -0.047 0.000 0.938 97 T HN 2.177 nan 8.240 nan 0.000 0.444 98 G N 1.964 110.735 108.800 -0.048 0.000 2.515 98 G HA2 0.416 4.375 3.960 -0.001 0.000 0.686 98 G HA3 0.416 4.375 3.960 -0.001 0.000 0.686 98 G C 0.152 175.039 174.900 -0.022 0.000 1.274 98 G CA -0.284 44.802 45.100 -0.023 0.000 0.874 98 G HN 1.734 nan 8.290 nan 0.000 0.631 99 A N -0.500 122.316 122.820 -0.006 0.000 2.640 99 A HA 0.096 4.416 4.320 -0.001 0.000 0.300 99 A C 1.408 178.992 177.584 -0.002 0.000 1.499 99 A CA 1.596 53.635 52.037 0.002 0.000 0.759 99 A CB -1.915 17.093 19.000 0.013 0.000 1.048 99 A HN 2.554 nan 8.150 nan 0.000 0.450 100 L N -3.823 117.395 121.223 -0.007 0.000 3.660 100 L HA -0.268 4.072 4.340 -0.001 0.000 0.440 100 L C 1.594 178.454 176.870 -0.017 0.000 1.262 100 L CA 0.796 55.633 54.840 -0.006 0.000 0.837 100 L CB -1.989 40.075 42.059 0.008 0.000 1.689 100 L HN 2.354 nan 8.230 nan 0.000 0.890 101 G N -1.605 107.171 108.800 -0.040 0.000 2.168 101 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.263 101 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.263 101 G C 1.152 176.021 174.900 -0.052 0.000 0.977 101 G CA 0.728 45.787 45.100 -0.069 0.000 0.659 101 G HN 1.869 nan 8.290 nan 0.000 0.533 102 G N -1.343 107.449 108.800 -0.013 0.000 2.218 102 G HA2 0.152 4.111 3.960 -0.001 0.000 0.216 102 G HA3 0.152 4.111 3.960 -0.001 0.000 0.216 102 G C 1.673 176.606 174.900 0.055 0.000 0.994 102 G CA 1.208 46.335 45.100 0.045 0.000 0.637 102 G HN 1.978 nan 8.290 nan 0.000 0.505 103 A N 0.558 123.394 122.820 0.028 0.000 1.940 103 A HA 0.021 4.340 4.320 -0.001 0.000 0.219 103 A C 2.175 179.779 177.584 0.033 0.000 1.176 103 A CA 2.270 54.325 52.037 0.030 0.000 0.631 103 A CB -0.387 18.621 19.000 0.012 0.000 0.814 103 A HN 0.364 nan 8.150 nan 0.000 0.446 104 K N -0.593 119.823 120.400 0.026 0.000 2.283 104 K HA 0.040 4.359 4.320 -0.001 0.000 0.202 104 K C 1.228 177.847 176.600 0.031 0.000 1.048 104 K CA 0.825 57.126 56.287 0.024 0.000 0.948 104 K CB -0.199 32.312 32.500 0.018 0.000 0.742 104 K HN 0.575 nan 8.250 nan 0.000 0.458 105 L N 0.285 121.534 121.223 0.043 0.000 2.693 105 L HA 0.068 4.407 4.340 -0.001 0.000 0.235 105 L C 0.987 177.895 176.870 0.062 0.000 1.127 105 L CA 0.305 55.175 54.840 0.050 0.000 0.914 105 L CB 0.311 42.403 42.059 0.056 0.000 1.193 105 L HN 0.046 nan 8.230 nan 0.000 0.502 106 T N -5.208 109.388 114.554 0.069 0.000 3.337 106 T HA 0.211 4.560 4.350 -0.001 0.000 0.299 106 T C 0.413 175.160 174.700 0.079 0.000 0.998 106 T CA -0.525 61.626 62.100 0.086 0.000 0.948 106 T CB -0.284 68.655 68.868 0.117 0.000 1.170 106 T HN -0.053 nan 8.240 nan 0.000 0.508 107 N N 3.180 121.913 118.700 0.055 0.000 2.416 107 N HA 0.255 4.995 4.740 -0.001 0.000 0.271 107 N C -0.202 175.336 175.510 0.046 0.000 1.245 107 N CA 0.189 53.263 53.050 0.041 0.000 0.940 107 N CB 1.364 39.862 38.487 0.018 0.000 1.175 107 N HN 0.530 nan 8.380 nan 0.000 0.483 108 V N 0.634 120.586 119.914 0.063 0.000 2.407 108 V HA 0.455 4.575 4.120 -0.001 0.000 0.291 108 V C 0.137 176.271 176.094 0.067 0.000 1.018 108 V CA -1.265 61.078 62.300 0.071 0.000 0.842 108 V CB 1.508 33.388 31.823 0.095 0.000 0.996 108 V HN 0.321 nan 8.190 nan 0.000 0.426 109 N N 4.320 123.046 118.700 0.043 0.000 2.424 109 N HA 0.444 5.183 4.740 -0.001 0.000 0.257 109 N C -2.711 172.833 175.510 0.057 0.000 1.250 109 N CA -1.503 51.567 53.050 0.034 0.000 0.946 109 N CB 0.823 39.320 38.487 0.016 0.000 1.175 109 N HN 0.427 nan 8.380 nan 0.000 0.477 110 P HA 0.046 nan 4.420 nan 0.000 0.262 110 P C 0.719 178.046 177.300 0.044 0.000 1.182 110 P CA 0.769 63.906 63.100 0.062 0.000 0.761 110 P CB 0.228 31.961 31.700 0.054 0.000 0.795 111 G N 1.467 110.294 108.800 0.044 0.000 2.176 111 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.253 111 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.253 111 G C -0.061 174.861 174.900 0.036 0.000 0.979 111 G CA -0.208 44.913 45.100 0.035 0.000 0.641 111 G HN 0.557 nan 8.290 nan 0.000 0.530 112 E N -0.161 120.066 120.200 0.044 0.000 2.281 112 E HA 0.659 5.008 4.350 -0.001 0.000 0.262 112 E C 0.100 176.732 176.600 0.054 0.000 0.933 112 E CA -0.712 55.715 56.400 0.044 0.000 0.809 112 E CB 1.347 31.072 29.700 0.043 0.000 1.242 112 E HN 0.575 nan 8.360 nan 0.000 0.418 113 Q N -0.370 119.461 119.800 0.051 0.000 2.511 113 Q HA 0.836 5.175 4.340 -0.001 0.000 0.289 113 Q C -1.788 174.246 176.000 0.058 0.000 1.021 113 Q CA -1.168 54.670 55.803 0.059 0.000 0.785 113 Q CB 2.164 30.935 28.738 0.054 0.000 1.472 113 Q HN 0.492 nan 8.270 nan 0.000 0.411 114 A N 0.575 123.436 122.820 0.068 0.000 2.606 114 A HA 0.804 5.124 4.320 -0.001 0.000 0.293 114 A C -1.236 176.391 177.584 0.072 0.000 1.082 114 A CA -0.640 51.437 52.037 0.065 0.000 0.685 114 A CB 2.358 21.400 19.000 0.071 0.000 1.284 114 A HN 0.604 nan 8.150 nan 0.000 0.408 115 T N 1.459 116.051 114.554 0.063 0.000 2.840 115 T HA 0.542 4.892 4.350 -0.001 0.000 0.287 115 T C -1.032 173.707 174.700 0.066 0.000 0.991 115 T CA -0.163 61.974 62.100 0.063 0.000 0.964 115 T CB 0.870 69.765 68.868 0.046 0.000 0.954 115 T HN 0.728 nan 8.240 nan 0.000 0.438 116 L N 3.260 124.532 121.223 0.082 0.000 2.334 116 L HA 0.741 5.080 4.340 -0.001 0.000 0.276 116 L C -0.255 176.649 176.870 0.056 0.000 1.014 116 L CA -0.625 54.272 54.840 0.095 0.000 0.815 116 L CB 1.415 43.568 42.059 0.158 0.000 1.268 116 L HN 0.538 nan 8.230 nan 0.000 0.428 117 R N 4.075 124.608 120.500 0.055 0.000 2.599 117 R HA 0.696 5.036 4.340 -0.001 0.000 0.295 117 R C -1.756 174.608 176.300 0.107 0.000 0.963 117 R CA -0.555 55.542 56.100 -0.005 0.000 0.883 117 R CB 1.261 31.553 30.300 -0.014 0.000 1.171 117 R HN 0.676 nan 8.270 nan 0.000 0.450 118 F N 0.286 120.204 119.950 -0.053 0.000 2.626 118 F HA 0.494 5.020 4.527 -0.001 0.000 0.311 118 F C -1.327 174.420 175.800 -0.087 0.000 1.088 118 F CA -1.291 56.673 58.000 -0.060 0.000 0.949 118 F CB 1.247 40.156 39.000 -0.152 0.000 1.322 118 F HN 0.284 nan 8.300 nan 0.000 0.461 119 K N 1.883 122.304 120.400 0.035 0.000 2.258 119 K HA 0.690 5.010 4.320 -0.001 0.000 0.284 119 K C -0.464 176.045 176.600 -0.152 0.000 1.051 119 K CA -0.523 55.533 56.287 -0.385 0.000 0.923 119 K CB 1.214 33.454 32.500 -0.434 0.000 1.046 119 K HN 0.923 nan 8.250 nan 0.000 0.474 120 A N 4.764 127.413 122.820 -0.285 0.000 3.004 120 A HA 0.078 4.397 4.320 -0.001 0.000 0.286 120 A C 0.033 177.535 177.584 -0.137 0.000 1.632 120 A CA -0.480 51.476 52.037 -0.135 0.000 1.339 120 A CB -0.338 18.572 19.000 -0.151 0.000 1.136 120 A HN 0.883 nan 8.150 nan 0.000 0.577 121 D N 0.389 120.720 120.400 -0.115 0.000 2.328 121 D HA 0.042 4.682 4.640 -0.001 0.000 0.221 121 D C 0.355 176.647 176.300 -0.014 0.000 1.072 121 D CA 0.222 54.174 54.000 -0.080 0.000 0.850 121 D CB 0.124 40.876 40.800 -0.080 0.000 0.922 121 D HN 0.467 nan 8.370 nan 0.000 0.516 122 R N 0.250 120.755 120.500 0.008 0.000 2.532 122 R HA 0.415 4.754 4.340 -0.001 0.000 0.297 122 R C -0.523 175.922 176.300 0.241 0.000 0.984 122 R CA -0.611 55.563 56.100 0.123 0.000 0.884 122 R CB 1.985 32.391 30.300 0.175 0.000 1.182 122 R HN 0.068 nan 8.270 nan 0.000 0.442 123 S N 1.048 116.876 115.700 0.214 0.000 2.580 123 S HA 0.827 5.296 4.470 -0.001 0.000 0.274 123 S C 0.482 175.132 174.600 0.084 0.000 1.329 123 S CA 0.129 58.466 58.200 0.228 0.000 1.036 123 S CB 1.611 64.942 63.200 0.219 0.000 0.919 123 S HN 0.913 nan 8.310 nan 0.000 0.515 124 G N 0.996 109.726 108.800 -0.117 0.000 2.369 124 G HA2 0.352 4.311 3.960 -0.001 0.000 0.307 124 G HA3 0.352 4.311 3.960 -0.001 0.000 0.307 124 G C -0.677 173.826 174.900 -0.662 0.000 1.327 124 G CA -0.435 44.062 45.100 -1.005 0.000 0.963 124 G HN 1.397 nan 8.290 nan 0.000 0.590 125 T N -1.270 112.780 114.554 -0.840 0.000 2.771 125 T HA 0.725 5.075 4.350 -0.001 0.000 0.291 125 T C -0.764 173.681 174.700 -0.425 0.000 0.954 125 T CA -0.359 61.528 62.100 -0.354 0.000 1.045 125 T CB 0.970 69.693 68.868 -0.242 0.000 0.917 125 T HN 0.626 nan 8.240 nan 0.000 0.484 126 F N 1.283 121.201 119.950 -0.054 0.000 2.540 126 F HA 0.503 5.030 4.527 -0.001 0.000 0.317 126 F C 0.067 175.843 175.800 -0.040 0.000 1.104 126 F CA -1.438 56.562 58.000 0.001 0.000 0.913 126 F CB 1.775 40.819 39.000 0.073 0.000 1.170 126 F HN 0.359 nan 8.300 nan 0.000 0.450 127 V N 3.350 123.285 119.914 0.035 0.000 2.740 127 V HA 0.020 4.139 4.120 -0.001 0.000 0.303 127 V C -0.558 175.350 176.094 -0.310 0.000 1.054 127 V CA -0.098 62.058 62.300 -0.240 0.000 1.106 127 V CB 0.156 31.756 31.823 -0.371 0.000 0.957 127 V HN 0.642 nan 8.190 nan 0.000 0.486 128 Y N 3.465 123.553 120.300 -0.354 0.000 2.468 128 Y HA 0.863 5.413 4.550 -0.001 0.000 0.342 128 Y C -0.440 175.238 175.900 -0.370 0.000 1.021 128 Y CA -1.354 56.383 58.100 -0.604 0.000 1.079 128 Y CB 1.380 39.163 38.460 -1.129 0.000 1.226 128 Y HN 0.862 nan 8.280 nan 0.000 0.460 129 H N 0.271 119.244 119.070 -0.161 0.000 3.042 129 H HA 0.476 5.031 4.556 -0.001 0.000 0.346 129 H C -1.525 173.948 175.328 0.240 0.000 1.294 129 H CA -1.561 54.533 56.048 0.077 0.000 1.141 129 H CB 0.693 30.451 29.762 -0.006 0.000 1.872 129 H HN 1.118 nan 8.280 nan 0.000 0.541 130 C N 1.743 121.378 119.300 0.558 0.000 2.652 130 C HA 0.756 5.215 4.460 -0.001 0.000 0.412 130 C C 0.770 175.972 174.990 0.354 0.000 1.294 130 C CA 0.687 59.941 59.018 0.393 0.000 2.127 130 C CB -1.011 26.910 27.740 0.301 0.000 2.691 130 C HN 0.968 nan 8.230 nan 0.000 0.615 131 A N 6.603 129.527 122.820 0.173 0.000 3.422 131 A HA 0.494 4.813 4.320 -0.001 0.000 0.271 131 A C -2.848 174.741 177.584 0.008 0.000 1.104 131 A CA -0.653 51.468 52.037 0.139 0.000 0.899 131 A CB 0.153 19.253 19.000 0.167 0.000 1.309 131 A HN 0.737 nan 8.150 nan 0.000 0.580 132 P HA 0.172 nan 4.420 nan 0.000 0.276 132 P C -0.075 177.170 177.300 -0.092 0.000 1.230 132 P CA -0.036 62.960 63.100 -0.173 0.000 0.776 132 P CB 0.635 32.086 31.700 -0.416 0.000 0.888 133 E N 2.004 122.172 120.200 -0.053 0.000 2.558 133 E HA 0.082 4.432 4.350 -0.001 0.000 0.255 133 E C 1.139 177.726 176.600 -0.022 0.000 0.968 133 E CA 1.096 57.482 56.400 -0.022 0.000 0.939 133 E CB -0.472 29.217 29.700 -0.017 0.000 0.921 133 E HN 0.817 nan 8.360 nan 0.000 0.477 134 G N 4.478 113.282 108.800 0.007 0.000 2.179 134 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 134 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 134 G C 0.525 175.462 174.900 0.062 0.000 0.977 134 G CA 0.530 45.643 45.100 0.022 0.000 0.641 134 G HN 0.527 nan 8.290 nan 0.000 0.533 135 M N 0.544 120.188 119.600 0.074 0.000 2.747 135 M HA 0.313 4.792 4.480 -0.001 0.000 0.402 135 M C 1.836 178.283 176.300 0.245 0.000 1.238 135 M CA -0.052 55.371 55.300 0.206 0.000 0.877 135 M CB 0.447 33.163 32.600 0.192 0.000 1.424 135 M HN 0.045 nan 8.290 nan 0.000 0.511 136 V N 1.797 121.801 119.914 0.150 0.000 2.261 136 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 136 V C -0.461 175.733 176.094 0.167 0.000 1.047 136 V CA 2.126 64.512 62.300 0.144 0.000 1.015 136 V CB -1.623 30.270 31.823 0.117 0.000 0.642 136 V HN 0.243 nan 8.190 nan 0.000 0.446 137 P HA -0.193 nan 4.420 nan 0.000 0.215 137 P C 1.688 179.072 177.300 0.141 0.000 1.153 137 P CA 1.672 64.822 63.100 0.083 0.000 0.853 137 P CB -0.238 31.476 31.700 0.024 0.000 0.788 138 H N -1.174 117.958 119.070 0.104 0.000 2.353 138 H HA -0.158 4.397 4.556 -0.001 0.000 0.300 138 H C 2.016 177.397 175.328 0.088 0.000 1.090 138 H CA 1.368 57.464 56.048 0.079 0.000 1.327 138 H CB -0.152 29.718 29.762 0.181 0.000 1.383 138 H HN 0.237 nan 8.280 nan 0.000 0.508 139 H N -0.474 118.595 119.070 -0.002 0.000 2.357 139 H HA -0.101 4.454 4.556 -0.001 0.000 0.301 139 H C 2.581 177.903 175.328 -0.010 0.000 1.082 139 H CA 1.317 57.334 56.048 -0.052 0.000 1.342 139 H CB 0.300 30.096 29.762 0.056 0.000 1.389 139 H HN 0.216 nan 8.280 nan 0.000 0.511 140 V N 1.231 121.236 119.914 0.150 0.000 2.270 140 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 140 V C 2.885 179.047 176.094 0.114 0.000 1.043 140 V CA 1.727 64.086 62.300 0.099 0.000 1.014 140 V CB -0.626 31.180 31.823 -0.030 0.000 0.645 140 V HN 0.389 nan 8.190 nan 0.000 0.447 141 V N -2.189 117.787 119.914 0.103 0.000 2.970 141 V HA -0.084 4.036 4.120 -0.001 0.000 0.260 141 V C 1.974 178.144 176.094 0.126 0.000 1.100 141 V CA 2.034 64.440 62.300 0.176 0.000 1.122 141 V CB -0.489 31.479 31.823 0.241 0.000 0.721 141 V HN 0.465 nan 8.190 nan 0.000 0.483 142 S N 0.526 116.211 115.700 -0.024 0.000 2.562 142 S HA 0.430 4.899 4.470 -0.001 0.000 0.221 142 S C 1.509 176.023 174.600 -0.144 0.000 0.975 142 S CA 0.901 59.020 58.200 -0.134 0.000 0.918 142 S CB 0.375 63.355 63.200 -0.367 0.000 0.772 142 S HN 1.278 nan 8.310 nan 0.000 0.531 143 G N 0.959 109.727 108.800 -0.053 0.000 2.273 143 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.162 143 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.162 143 G C 0.144 175.070 174.900 0.044 0.000 1.006 143 G CA -0.618 44.399 45.100 -0.138 0.000 0.704 143 G HN 0.390 nan 8.290 nan 0.000 0.487 144 M N 2.863 122.515 119.600 0.087 0.000 3.422 144 M HA 0.438 4.918 4.480 -0.001 0.000 0.248 144 M C 0.460 177.028 176.300 0.446 0.000 1.433 144 M CA 0.426 55.803 55.300 0.129 0.000 1.592 144 M CB 0.075 32.617 32.600 -0.096 0.000 1.078 144 M HN 0.467 nan 8.290 nan 0.000 0.578 145 S N -0.457 115.481 115.700 0.396 0.000 2.596 145 S HA 0.995 5.464 4.470 -0.001 0.000 0.270 145 S C -0.535 173.930 174.600 -0.225 0.000 1.155 145 S CA -0.474 57.772 58.200 0.076 0.000 0.827 145 S CB 2.519 65.720 63.200 0.002 0.000 1.130 145 S HN 0.581 nan 8.310 nan 0.000 0.467 146 G N 0.043 108.280 108.800 -0.938 0.000 2.570 146 G HA2 0.635 4.595 3.960 -0.001 0.000 0.310 146 G HA3 0.635 4.595 3.960 -0.001 0.000 0.310 146 G C -1.577 172.813 174.900 -0.851 0.000 1.266 146 G CA -0.524 44.063 45.100 -0.855 0.000 0.825 146 G HN 0.889 nan 8.290 nan 0.000 0.483 147 T N 0.415 114.781 114.554 -0.313 0.000 2.841 147 T HA 0.546 4.896 4.350 -0.001 0.000 0.283 147 T C -1.022 173.815 174.700 0.229 0.000 1.000 147 T CA -0.259 61.818 62.100 -0.039 0.000 0.977 147 T CB 1.717 70.566 68.868 -0.031 0.000 0.979 147 T HN 0.599 nan 8.240 nan 0.000 0.446 148 L N 3.967 125.369 121.223 0.299 0.000 2.265 148 L HA 0.674 5.014 4.340 -0.001 0.000 0.289 148 L C -0.472 176.530 176.870 0.219 0.000 1.033 148 L CA -0.480 54.524 54.840 0.273 0.000 0.814 148 L CB 0.911 43.201 42.059 0.385 0.000 1.203 148 L HN 0.723 nan 8.230 nan 0.000 0.423 149 M N 5.884 125.550 119.600 0.110 0.000 2.129 149 M HA 0.490 4.970 4.480 -0.001 0.000 0.348 149 M C -1.448 174.909 176.300 0.096 0.000 1.116 149 M CA -0.574 54.785 55.300 0.097 0.000 1.022 149 M CB 1.089 33.697 32.600 0.012 0.000 1.599 149 M HN 0.425 nan 8.290 nan 0.000 0.449 150 V N 7.212 127.237 119.914 0.185 0.000 2.294 150 V HA 0.328 4.448 4.120 -0.001 0.000 0.272 150 V C -0.067 176.130 176.094 0.171 0.000 1.027 150 V CA -0.610 61.774 62.300 0.139 0.000 0.823 150 V CB 0.665 32.598 31.823 0.184 0.000 1.030 150 V HN 0.818 nan 8.190 nan 0.000 0.457 151 L N 7.242 128.459 121.223 -0.010 0.000 2.371 151 L HA 0.394 4.734 4.340 -0.001 0.000 0.272 151 L C -2.098 174.793 176.870 0.035 0.000 1.124 151 L CA -1.699 53.120 54.840 -0.035 0.000 0.816 151 L CB 1.094 43.012 42.059 -0.236 0.000 1.129 151 L HN 0.368 nan 8.230 nan 0.000 0.448 152 P HA 0.039 nan 4.420 nan 0.000 0.267 152 P C 0.111 177.495 177.300 0.140 0.000 1.200 152 P CA -0.167 62.980 63.100 0.078 0.000 0.772 152 P CB 0.563 32.277 31.700 0.024 0.000 0.855 153 R N 1.772 122.356 120.500 0.140 0.000 2.127 153 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 153 R C 0.944 177.284 176.300 0.066 0.000 1.134 153 R CA 1.652 57.831 56.100 0.131 0.000 0.975 153 R CB -0.300 30.031 30.300 0.052 0.000 0.865 153 R HN 0.438 nan 8.270 nan 0.000 0.447 154 D N -0.497 119.924 120.400 0.037 0.000 2.395 154 D HA 0.178 4.818 4.640 -0.001 0.000 0.226 154 D C -0.184 176.109 176.300 -0.011 0.000 1.146 154 D CA 0.789 54.791 54.000 0.003 0.000 0.830 154 D CB 0.389 41.186 40.800 -0.006 0.000 0.958 154 D HN 0.441 nan 8.370 nan 0.000 0.501 155 G N -0.083 108.716 108.800 -0.002 0.000 2.796 155 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.571 155 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.571 155 G C -0.336 174.493 174.900 -0.117 0.000 1.370 155 G CA -0.470 44.595 45.100 -0.057 0.000 0.856 155 G HN 0.258 nan 8.290 nan 0.000 0.538 156 L N 0.345 121.457 121.223 -0.185 0.000 2.452 156 L HA 0.498 4.838 4.340 -0.001 0.000 0.267 156 L C 0.634 177.458 176.870 -0.077 0.000 1.188 156 L CA -0.229 54.473 54.840 -0.230 0.000 0.821 156 L CB 0.529 42.417 42.059 -0.284 0.000 1.102 156 L HN 0.466 nan 8.230 nan 0.000 0.470 157 K N 1.172 121.572 120.400 -0.000 0.000 2.469 157 K HA 0.329 4.648 4.320 -0.001 0.000 0.254 157 K C -1.071 175.480 176.600 -0.080 0.000 0.939 157 K CA -0.843 55.425 56.287 -0.031 0.000 0.812 157 K CB 2.170 34.663 32.500 -0.012 0.000 1.301 157 K HN 0.600 nan 8.250 nan 0.000 0.433 158 D N 0.835 121.055 120.400 -0.300 0.000 2.433 158 D HA 0.214 4.854 4.640 -0.001 0.000 0.255 158 D C -1.745 174.363 176.300 -0.321 0.000 1.226 158 D CA -1.650 51.980 54.000 -0.617 0.000 1.015 158 D CB 0.338 40.562 40.800 -0.959 0.000 1.091 158 D HN 0.055 nan 8.370 nan 0.000 0.527 159 P HA -0.082 nan 4.420 nan 0.000 0.221 159 P C 0.591 177.860 177.300 -0.051 0.000 1.145 159 P CA 1.317 64.360 63.100 -0.095 0.000 0.795 159 P CB 0.167 31.858 31.700 -0.014 0.000 0.775 160 Q N -1.787 117.972 119.800 -0.069 0.000 2.280 160 Q HA 0.353 4.692 4.340 -0.001 0.000 0.201 160 Q C 1.314 177.289 176.000 -0.041 0.000 0.890 160 Q CA 0.612 56.394 55.803 -0.035 0.000 0.947 160 Q CB -0.547 28.179 28.738 -0.019 0.000 1.081 160 Q HN 0.181 nan 8.270 nan 0.000 0.502 161 G N 0.115 108.880 108.800 -0.060 0.000 2.143 161 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.249 161 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.249 161 G C -0.033 174.833 174.900 -0.056 0.000 0.981 161 G CA -0.112 44.961 45.100 -0.045 0.000 0.665 161 G HN 0.139 nan 8.290 nan 0.000 0.528 162 K N 1.081 121.432 120.400 -0.082 0.000 2.237 162 K HA 0.357 4.677 4.320 -0.001 0.000 0.270 162 K C -2.244 174.302 176.600 -0.089 0.000 1.015 162 K CA -1.544 54.700 56.287 -0.073 0.000 0.949 162 K CB 1.070 33.531 32.500 -0.066 0.000 0.976 162 K HN 0.125 nan 8.250 nan 0.000 0.472 163 P HA 0.132 nan 4.420 nan 0.000 0.268 163 P C -0.545 176.731 177.300 -0.041 0.000 1.204 163 P CA 0.192 63.264 63.100 -0.047 0.000 0.768 163 P CB 0.548 32.228 31.700 -0.032 0.000 0.842 164 L N 3.579 124.779 121.223 -0.038 0.000 2.341 164 L HA 0.609 4.949 4.340 -0.001 0.000 0.267 164 L C 0.531 177.442 176.870 0.069 0.000 1.009 164 L CA -0.809 54.030 54.840 -0.002 0.000 0.819 164 L CB 1.901 43.918 42.059 -0.070 0.000 1.323 164 L HN 0.606 nan 8.230 nan 0.000 0.425 165 H N 0.267 119.326 119.070 -0.020 0.000 3.017 165 H HA 0.435 4.990 4.556 -0.001 0.000 0.346 165 H C -1.988 173.358 175.328 0.030 0.000 1.286 165 H CA -0.843 55.150 56.048 -0.090 0.000 1.120 165 H CB 1.606 31.274 29.762 -0.156 0.000 1.860 165 H HN 0.505 nan 8.280 nan 0.000 0.542 166 Y N -0.479 119.730 120.300 -0.152 0.000 2.468 166 Y HA 0.438 4.987 4.550 -0.001 0.000 0.342 166 Y C 0.077 175.980 175.900 0.006 0.000 1.021 166 Y CA -1.116 56.888 58.100 -0.160 0.000 1.079 166 Y CB 1.235 39.654 38.460 -0.068 0.000 1.226 166 Y HN 0.458 nan 8.280 nan 0.000 0.460 167 D N 1.193 121.664 120.400 0.118 0.000 2.355 167 D HA 0.048 4.688 4.640 -0.001 0.000 0.206 167 D C 0.087 176.438 176.300 0.085 0.000 1.010 167 D CA 0.622 54.683 54.000 0.102 0.000 0.875 167 D CB 0.526 41.391 40.800 0.109 0.000 0.966 167 D HN 0.749 nan 8.370 nan 0.000 0.512 168 R N -0.503 120.073 120.500 0.126 0.000 2.680 168 R HA 0.712 5.052 4.340 -0.001 0.000 0.269 168 R C -1.759 174.518 176.300 -0.038 0.000 1.026 168 R CA -0.979 55.131 56.100 0.017 0.000 0.889 168 R CB 1.542 31.758 30.300 -0.140 0.000 1.241 168 R HN -0.156 nan 8.270 nan 0.000 0.463 169 A N 1.907 124.623 122.820 -0.173 0.000 2.355 169 A HA 0.744 5.063 4.320 -0.001 0.000 0.317 169 A C -1.758 175.599 177.584 -0.379 0.000 1.094 169 A CA -0.656 51.227 52.037 -0.257 0.000 0.764 169 A CB 1.062 19.966 19.000 -0.161 0.000 1.230 169 A HN 0.569 nan 8.150 nan 0.000 0.448 170 Y N -0.166 120.105 120.300 -0.047 0.000 2.499 170 Y HA 0.671 5.221 4.550 -0.001 0.000 0.347 170 Y C 0.544 176.401 175.900 -0.071 0.000 0.987 170 Y CA -0.533 57.542 58.100 -0.041 0.000 1.044 170 Y CB 2.632 41.062 38.460 -0.050 0.000 1.245 170 Y HN 0.585 nan 8.280 nan 0.000 0.461 171 T N 3.989 118.619 114.554 0.128 0.000 2.792 171 T HA 0.719 5.068 4.350 -0.001 0.000 0.280 171 T C -1.236 173.444 174.700 -0.033 0.000 0.990 171 T CA -0.383 61.730 62.100 0.023 0.000 0.960 171 T CB -0.047 68.830 68.868 0.016 0.000 0.939 171 T HN 0.395 nan 8.240 nan 0.000 0.439 172 I N 4.326 124.806 120.570 -0.149 0.000 2.389 172 I HA 0.558 4.728 4.170 -0.001 0.000 0.288 172 I C 0.687 176.553 176.117 -0.417 0.000 0.999 172 I CA -0.352 60.753 61.300 -0.325 0.000 1.129 172 I CB 2.018 39.693 38.000 -0.541 0.000 1.288 172 I HN 0.724 nan 8.210 nan 0.000 0.444 173 G N 4.219 112.880 108.800 -0.232 0.000 2.372 173 G HA2 0.568 4.528 3.960 -0.001 0.000 0.323 173 G HA3 0.568 4.528 3.960 -0.001 0.000 0.323 173 G C -1.026 173.731 174.900 -0.237 0.000 1.152 173 G CA -0.385 44.573 45.100 -0.238 0.000 0.906 173 G HN 0.585 nan 8.290 nan 0.000 0.460 174 E N 1.778 121.708 120.200 -0.449 0.000 2.158 174 E HA 0.529 4.879 4.350 -0.001 0.000 0.271 174 E C -1.356 174.976 176.600 -0.447 0.000 0.911 174 E CA -0.712 55.616 56.400 -0.121 0.000 0.767 174 E CB 1.040 30.823 29.700 0.138 0.000 1.120 174 E HN 0.265 nan 8.360 nan 0.000 0.405 175 F N 4.012 123.997 119.950 0.058 0.000 2.445 175 F HA 0.175 4.701 4.527 -0.001 0.000 0.348 175 F C -0.256 175.535 175.800 -0.014 0.000 1.125 175 F CA -1.122 56.886 58.000 0.014 0.000 0.983 175 F CB 1.196 40.192 39.000 -0.007 0.000 1.198 175 F HN 0.348 nan 8.300 nan 0.000 0.436 176 D N 5.061 125.511 120.400 0.084 0.000 2.339 176 D HA 0.249 4.889 4.640 -0.001 0.000 0.256 176 D C -0.418 175.812 176.300 -0.115 0.000 1.214 176 D CA 0.042 54.016 54.000 -0.043 0.000 0.877 176 D CB 1.176 41.972 40.800 -0.007 0.000 1.111 176 D HN 0.384 nan 8.370 nan 0.000 0.478 177 L N 1.708 122.769 121.223 -0.270 0.000 2.334 177 L HA 0.383 4.723 4.340 -0.001 0.000 0.272 177 L C -0.648 175.919 176.870 -0.506 0.000 1.020 177 L CA -1.206 53.507 54.840 -0.213 0.000 0.812 177 L CB 1.171 43.154 42.059 -0.126 0.000 1.264 177 L HN 0.338 nan 8.230 nan 0.000 0.439 178 Y N 2.286 122.617 120.300 0.050 0.000 2.584 178 Y HA 0.369 4.918 4.550 -0.001 0.000 0.358 178 Y C -0.295 175.649 175.900 0.074 0.000 1.028 178 Y CA -0.725 57.415 58.100 0.067 0.000 1.148 178 Y CB 0.570 39.054 38.460 0.040 0.000 1.126 178 Y HN 0.252 nan 8.280 nan 0.000 0.658 179 I N 3.940 124.601 120.570 0.151 0.000 2.352 179 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 179 I C -2.325 173.993 176.117 0.335 0.000 1.036 179 I CA -3.007 58.386 61.300 0.155 0.000 1.336 179 I CB 0.583 38.516 38.000 -0.112 0.000 1.407 179 I HN 0.200 nan 8.210 nan 0.000 0.497 180 P HA 0.270 nan 4.420 nan 0.000 0.272 180 P C -0.647 176.830 177.300 0.295 0.000 1.230 180 P CA -0.370 62.905 63.100 0.291 0.000 0.788 180 P CB 0.853 32.730 31.700 0.295 0.000 0.949 181 K N 0.562 121.051 120.400 0.149 0.000 2.267 181 K HA 0.677 4.996 4.320 -0.001 0.000 0.246 181 K C 0.407 177.013 176.600 0.011 0.000 0.954 181 K CA -0.861 55.435 56.287 0.016 0.000 0.824 181 K CB 1.844 34.276 32.500 -0.113 0.000 1.167 181 K HN 0.525 nan 8.250 nan 0.000 0.431 182 G N 0.658 109.442 108.800 -0.026 0.000 2.557 182 G HA2 0.247 4.206 3.960 -0.001 0.000 0.302 182 G HA3 0.247 4.206 3.960 -0.001 0.000 0.302 182 G C -1.835 173.047 174.900 -0.030 0.000 1.311 182 G CA -1.219 43.869 45.100 -0.020 0.000 1.030 182 G HN 0.311 nan 8.290 nan 0.000 0.509 183 P HA -0.049 nan 4.420 nan 0.000 0.218 183 P C 1.079 178.359 177.300 -0.034 0.000 1.148 183 P CA 1.391 64.477 63.100 -0.023 0.000 0.822 183 P CB 0.111 31.802 31.700 -0.015 0.000 0.784 184 D N -1.534 118.842 120.400 -0.040 0.000 2.363 184 D HA 0.035 4.674 4.640 -0.001 0.000 0.226 184 D C 1.454 177.714 176.300 -0.066 0.000 1.020 184 D CA 0.810 54.782 54.000 -0.046 0.000 0.892 184 D CB -1.071 39.705 40.800 -0.041 0.000 0.900 184 D HN 0.243 nan 8.370 nan 0.000 0.531 185 G N -0.008 108.741 108.800 -0.085 0.000 2.159 185 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.256 185 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.256 185 G C 0.141 174.918 174.900 -0.204 0.000 0.977 185 G CA 0.283 45.305 45.100 -0.130 0.000 0.652 185 G HN 0.483 nan 8.290 nan 0.000 0.531 186 K N -0.306 119.997 120.400 -0.160 0.000 2.118 186 K HA 0.507 4.827 4.320 -0.001 0.000 0.267 186 K C -0.114 176.386 176.600 -0.166 0.000 0.991 186 K CA -0.854 55.333 56.287 -0.166 0.000 0.916 186 K CB 0.879 33.339 32.500 -0.068 0.000 1.041 186 K HN 0.117 nan 8.250 nan 0.000 0.455 187 Y N 1.798 122.101 120.300 0.006 0.000 2.497 187 Y HA -0.023 4.527 4.550 -0.001 0.000 0.334 187 Y C 0.959 176.832 175.900 -0.045 0.000 1.199 187 Y CA 0.385 58.492 58.100 0.013 0.000 1.425 187 Y CB 0.366 38.856 38.460 0.050 0.000 1.291 187 Y HN 0.181 nan 8.280 nan 0.000 0.562 188 K N 2.293 122.752 120.400 0.100 0.000 2.185 188 K HA 0.105 4.424 4.320 -0.001 0.000 0.271 188 K C -0.855 175.586 176.600 -0.266 0.000 1.013 188 K CA -0.526 55.654 56.287 -0.179 0.000 0.943 188 K CB 0.777 33.063 32.500 -0.356 0.000 0.998 188 K HN 0.589 nan 8.250 nan 0.000 0.468 189 D N 2.130 122.313 120.400 -0.361 0.000 2.408 189 D HA 0.210 4.850 4.640 -0.001 0.000 0.243 189 D C -1.376 174.697 176.300 -0.378 0.000 1.075 189 D CA -0.434 53.423 54.000 -0.238 0.000 0.832 189 D CB 0.510 41.248 40.800 -0.104 0.000 1.162 189 D HN 0.230 nan 8.370 nan 0.000 0.515 190 Y N 1.302 121.617 120.300 0.025 0.000 2.387 190 Y HA 0.485 5.035 4.550 -0.001 0.000 0.336 190 Y C 1.305 177.217 175.900 0.020 0.000 1.067 190 Y CA -0.882 57.233 58.100 0.026 0.000 1.114 190 Y CB 2.157 40.637 38.460 0.033 0.000 1.208 190 Y HN 0.488 nan 8.280 nan 0.000 0.458 191 A N 1.468 124.386 122.820 0.164 0.000 2.014 191 A HA 0.046 4.365 4.320 -0.001 0.000 0.218 191 A C 0.884 178.525 177.584 0.096 0.000 1.163 191 A CA 1.631 53.727 52.037 0.097 0.000 0.652 191 A CB -0.518 18.524 19.000 0.071 0.000 0.808 191 A HN 0.715 nan 8.150 nan 0.000 0.449 192 T N -5.169 109.458 114.554 0.121 0.000 2.896 192 T HA 0.476 4.825 4.350 -0.001 0.000 0.297 192 T C 0.572 175.318 174.700 0.077 0.000 1.108 192 T CA -0.240 61.909 62.100 0.081 0.000 1.004 192 T CB 1.026 69.929 68.868 0.058 0.000 1.159 192 T HN 0.094 nan 8.240 nan 0.000 0.499 193 L N 2.004 123.259 121.223 0.054 0.000 2.013 193 L HA 0.058 4.397 4.340 -0.001 0.000 0.212 193 L C 2.789 179.690 176.870 0.052 0.000 1.073 193 L CA 2.814 57.685 54.840 0.052 0.000 0.753 193 L CB -1.387 40.698 42.059 0.043 0.000 0.890 193 L HN 0.975 nan 8.230 nan 0.000 0.432 194 A N -1.095 121.748 122.820 0.038 0.000 1.933 194 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 194 A C 2.167 179.747 177.584 -0.007 0.000 1.175 194 A CA 1.831 53.880 52.037 0.018 0.000 0.628 194 A CB -0.654 18.345 19.000 -0.000 0.000 0.814 194 A HN 0.631 nan 8.150 nan 0.000 0.444 195 E N 0.128 120.322 120.200 -0.011 0.000 2.268 195 E HA -0.116 4.234 4.350 -0.001 0.000 0.195 195 E C 2.124 178.538 176.600 -0.309 0.000 0.995 195 E CA 1.062 57.447 56.400 -0.024 0.000 0.836 195 E CB -0.105 29.669 29.700 0.123 0.000 0.763 195 E HN 0.814 nan 8.360 nan 0.000 0.491 196 S N -0.399 114.979 115.700 -0.536 0.000 2.489 196 S HA -0.135 4.335 4.470 -0.001 0.000 0.228 196 S C 1.792 176.052 174.600 -0.566 0.000 0.995 196 S CA 0.108 57.656 58.200 -1.087 0.000 0.934 196 S CB -0.252 62.547 63.200 -0.668 0.000 0.771 196 S HN 0.367 nan 8.310 nan 0.000 0.522 197 Y N 2.779 122.815 120.300 -0.439 0.000 2.070 197 Y HA 0.058 4.608 4.550 -0.001 0.000 0.279 197 Y C 2.566 178.258 175.900 -0.345 0.000 1.134 197 Y CA 1.669 59.476 58.100 -0.488 0.000 1.113 197 Y CB -1.077 37.166 38.460 -0.361 0.000 0.981 197 Y HN 0.289 nan 8.280 nan 0.000 0.487 198 G N -0.380 108.377 108.800 -0.071 0.000 2.440 198 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 198 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 198 G C 1.280 176.090 174.900 -0.151 0.000 1.154 198 G CA 1.249 46.304 45.100 -0.075 0.000 0.767 198 G HN 0.409 nan 8.290 nan 0.000 0.552 199 D N 0.049 120.374 120.400 -0.124 0.000 2.144 199 D HA -0.047 4.593 4.640 -0.001 0.000 0.200 199 D C 2.725 178.976 176.300 -0.081 0.000 0.978 199 D CA 1.271 55.246 54.000 -0.041 0.000 0.833 199 D CB -0.483 40.368 40.800 0.086 0.000 0.961 199 D HN 0.212 nan 8.370 nan 0.000 0.470 200 T N 0.410 114.845 114.554 -0.199 0.000 2.777 200 T HA -0.082 4.268 4.350 -0.001 0.000 0.266 200 T C 2.242 176.806 174.700 -0.226 0.000 1.040 200 T CA 0.624 62.621 62.100 -0.172 0.000 1.141 200 T CB -0.278 68.445 68.868 -0.242 0.000 0.868 200 T HN -0.035 nan 8.240 nan 0.000 0.444 201 V N 1.766 121.438 119.914 -0.403 0.000 2.392 201 V HA -0.190 3.930 4.120 -0.001 0.000 0.249 201 V C 2.780 178.760 176.094 -0.191 0.000 1.059 201 V CA 1.515 63.599 62.300 -0.359 0.000 1.051 201 V CB -0.579 30.979 31.823 -0.443 0.000 0.658 201 V HN 0.419 nan 8.190 nan 0.000 0.455 202 Q N -0.400 119.323 119.800 -0.129 0.000 2.084 202 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 202 Q C 2.373 178.357 176.000 -0.027 0.000 0.978 202 Q CA 1.608 57.376 55.803 -0.059 0.000 0.844 202 Q CB -0.677 28.046 28.738 -0.025 0.000 0.898 202 Q HN 0.590 nan 8.270 nan 0.000 0.426 203 V N 0.889 120.805 119.914 0.004 0.000 2.358 203 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 203 V C 2.389 178.513 176.094 0.051 0.000 1.047 203 V CA 1.626 63.979 62.300 0.088 0.000 1.035 203 V CB -0.628 31.308 31.823 0.188 0.000 0.658 203 V HN 0.299 nan 8.190 nan 0.000 0.452 204 M N -0.403 119.105 119.600 -0.153 0.000 2.106 204 M HA -0.239 4.241 4.480 -0.001 0.000 0.259 204 M C 2.371 178.507 176.300 -0.275 0.000 1.068 204 M CA 1.978 56.965 55.300 -0.522 0.000 1.100 204 M CB -0.503 31.778 32.600 -0.531 0.000 1.351 204 M HN 0.193 nan 8.290 nan 0.000 0.404 205 R N -0.364 120.048 120.500 -0.147 0.000 2.237 205 R HA -0.072 4.267 4.340 -0.001 0.000 0.219 205 R C 2.203 178.484 176.300 -0.033 0.000 1.080 205 R CA 1.640 57.689 56.100 -0.085 0.000 0.995 205 R CB -0.614 29.648 30.300 -0.063 0.000 0.875 205 R HN 0.545 nan 8.270 nan 0.000 0.462 206 T N -1.430 113.125 114.554 0.001 0.000 3.035 206 T HA 0.008 4.357 4.350 -0.001 0.000 0.268 206 T C 1.180 175.920 174.700 0.066 0.000 1.109 206 T CA 0.539 62.664 62.100 0.041 0.000 1.119 206 T CB -0.169 68.741 68.868 0.069 0.000 0.900 206 T HN 0.314 nan 8.240 nan 0.000 0.503 207 L N -0.157 121.112 121.223 0.076 0.000 4.496 207 L HA -0.140 4.199 4.340 -0.001 0.000 0.419 207 L C -0.367 176.637 176.870 0.223 0.000 1.139 207 L CA 0.661 55.578 54.840 0.128 0.000 0.975 207 L CB -2.876 39.224 42.059 0.067 0.000 2.099 207 L HN 0.361 nan 8.230 nan 0.000 0.818 208 T N 0.590 115.298 114.554 0.255 0.000 2.821 208 T HA 0.488 4.838 4.350 -0.001 0.000 0.307 208 T C -2.227 172.554 174.700 0.135 0.000 1.034 208 T CA -1.151 61.048 62.100 0.166 0.000 0.953 208 T CB 1.637 70.565 68.868 0.101 0.000 0.968 208 T HN -0.120 nan 8.240 nan 0.000 0.462 209 P HA 0.133 nan 4.420 nan 0.000 0.271 209 P C 0.868 178.061 177.300 -0.179 0.000 1.218 209 P CA -0.295 62.535 63.100 -0.450 0.000 0.780 209 P CB 0.667 32.109 31.700 -0.430 0.000 0.901 210 S N 1.177 116.801 115.700 -0.126 0.000 2.414 210 S HA -0.027 4.442 4.470 -0.001 0.000 0.227 210 S C 0.467 174.951 174.600 -0.194 0.000 1.022 210 S CA 0.707 58.911 58.200 0.008 0.000 0.958 210 S CB -0.595 62.748 63.200 0.239 0.000 0.797 210 S HN 0.537 nan 8.310 nan 0.000 0.493 211 H N -0.599 118.358 119.070 -0.189 0.000 3.012 211 H HA 0.555 5.111 4.556 -0.001 0.000 0.367 211 H C -1.498 173.727 175.328 -0.172 0.000 1.211 211 H CA -0.969 54.980 56.048 -0.165 0.000 1.139 211 H CB 1.700 31.355 29.762 -0.178 0.000 1.838 211 H HN 0.129 nan 8.280 nan 0.000 0.550 212 I N 2.845 123.404 120.570 -0.019 0.000 2.497 212 I HA 0.225 4.395 4.170 -0.001 0.000 0.284 212 I C -0.297 175.794 176.117 -0.043 0.000 1.060 212 I CA -0.947 60.332 61.300 -0.035 0.000 1.071 212 I CB 1.900 39.858 38.000 -0.069 0.000 1.216 212 I HN 0.233 nan 8.210 nan 0.000 0.442 213 V N 1.988 121.930 119.914 0.046 0.000 2.769 213 V HA 0.611 4.731 4.120 -0.001 0.000 0.312 213 V C -0.673 175.580 176.094 0.264 0.000 1.061 213 V CA -0.709 61.617 62.300 0.044 0.000 0.931 213 V CB 2.109 33.955 31.823 0.038 0.000 1.010 213 V HN 0.324 nan 8.190 nan 0.000 0.433 214 F N 2.939 122.907 119.950 0.031 0.000 2.427 214 F HA 0.501 5.028 4.527 -0.001 0.000 0.352 214 F C 1.167 177.009 175.800 0.069 0.000 1.100 214 F CA -0.592 57.435 58.000 0.045 0.000 1.191 214 F CB 0.056 39.054 39.000 -0.003 0.000 1.128 214 F HN 0.843 nan 8.300 nan 0.000 0.533 215 N N 1.634 120.523 118.700 0.316 0.000 2.721 215 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 215 N C 0.954 176.485 175.510 0.036 0.000 1.072 215 N CA 1.343 54.488 53.050 0.158 0.000 0.710 215 N CB -1.239 37.313 38.487 0.108 0.000 0.993 215 N HN 1.070 nan 8.380 nan 0.000 0.547 216 G N -1.808 106.982 108.800 -0.016 0.000 2.213 216 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.236 216 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.236 216 G C -0.008 174.834 174.900 -0.097 0.000 0.991 216 G CA 0.563 45.572 45.100 -0.153 0.000 0.629 216 G HN 0.712 nan 8.290 nan 0.000 0.517 217 K N -0.167 120.211 120.400 -0.036 0.000 2.578 217 K HA 0.506 4.826 4.320 -0.001 0.000 0.269 217 K C -0.044 176.536 176.600 -0.035 0.000 0.941 217 K CA -0.653 55.603 56.287 -0.050 0.000 0.847 217 K CB 1.828 34.298 32.500 -0.051 0.000 1.397 217 K HN 0.248 nan 8.250 nan 0.000 0.422 218 V N 2.658 122.547 119.914 -0.041 0.000 2.584 218 V HA 0.115 4.235 4.120 -0.001 0.000 0.303 218 V C 1.426 177.483 176.094 -0.063 0.000 1.035 218 V CA 1.812 64.078 62.300 -0.058 0.000 1.172 218 V CB 0.373 32.179 31.823 -0.028 0.000 0.896 218 V HN 1.094 nan 8.190 nan 0.000 0.486 219 G N 3.825 112.565 108.800 -0.100 0.000 2.168 219 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.263 219 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.263 219 G C 1.016 175.882 174.900 -0.056 0.000 0.977 219 G CA 0.556 45.598 45.100 -0.097 0.000 0.659 219 G HN 1.442 nan 8.290 nan 0.000 0.533 220 A N -0.437 122.368 122.820 -0.024 0.000 1.948 220 A HA 0.160 4.480 4.320 -0.001 0.000 0.220 220 A C 1.867 179.460 177.584 0.014 0.000 1.177 220 A CA 1.714 53.755 52.037 0.007 0.000 0.636 220 A CB -0.182 18.840 19.000 0.037 0.000 0.815 220 A HN 1.004 nan 8.150 nan 0.000 0.449 221 L N 0.866 122.100 121.223 0.019 0.000 3.073 221 L HA 0.216 4.555 4.340 -0.001 0.000 0.242 221 L C 0.364 177.217 176.870 -0.029 0.000 1.317 221 L CA -0.044 54.806 54.840 0.018 0.000 1.081 221 L CB -0.303 41.804 42.059 0.080 0.000 1.456 221 L HN 0.492 nan 8.230 nan 0.000 0.525 222 T N -4.539 109.989 114.554 -0.043 0.000 2.864 222 T HA 0.786 5.136 4.350 -0.001 0.000 0.289 222 T C 0.742 175.486 174.700 0.073 0.000 1.082 222 T CA 0.037 62.132 62.100 -0.008 0.000 1.009 222 T CB 2.431 71.209 68.868 -0.150 0.000 1.234 222 T HN 0.293 nan 8.240 nan 0.000 0.526 223 G N 1.226 110.112 108.800 0.144 0.000 2.651 223 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.315 223 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.315 223 G C 1.338 176.281 174.900 0.071 0.000 1.258 223 G CA 1.303 46.461 45.100 0.097 0.000 1.002 223 G HN 1.900 nan 8.290 nan 0.000 0.551 224 A N -0.390 122.460 122.820 0.050 0.000 2.070 224 A HA 0.034 4.353 4.320 -0.001 0.000 0.220 224 A C 1.890 179.498 177.584 0.041 0.000 1.159 224 A CA 2.210 54.272 52.037 0.042 0.000 0.656 224 A CB -0.295 18.726 19.000 0.035 0.000 0.800 224 A HN 0.601 nan 8.150 nan 0.000 0.453 225 N N -0.104 118.619 118.700 0.038 0.000 2.235 225 N HA 0.259 4.998 4.740 -0.001 0.000 0.209 225 N C 0.379 175.900 175.510 0.019 0.000 1.122 225 N CA 0.607 53.674 53.050 0.028 0.000 0.845 225 N CB 0.153 38.654 38.487 0.023 0.000 1.004 225 N HN 0.429 nan 8.380 nan 0.000 0.499 226 A N 1.091 123.936 122.820 0.041 0.000 2.561 226 A HA 0.143 4.462 4.320 -0.001 0.000 0.234 226 A C 0.762 178.326 177.584 -0.034 0.000 1.055 226 A CA -0.007 52.056 52.037 0.044 0.000 0.756 226 A CB 0.105 19.171 19.000 0.109 0.000 0.986 226 A HN 0.268 nan 8.150 nan 0.000 0.505 227 L N 1.291 122.435 121.223 -0.132 0.000 2.476 227 L HA 0.397 4.736 4.340 -0.001 0.000 0.264 227 L C 1.027 177.814 176.870 -0.138 0.000 1.224 227 L CA 0.166 54.792 54.840 -0.355 0.000 0.821 227 L CB 0.295 41.924 42.059 -0.717 0.000 1.101 227 L HN 0.916 nan 8.230 nan 0.000 0.488 228 T N -1.202 113.337 114.554 -0.025 0.000 2.909 228 T HA 0.863 5.213 4.350 -0.001 0.000 0.299 228 T C -0.646 174.119 174.700 0.107 0.000 1.073 228 T CA -0.551 61.577 62.100 0.047 0.000 0.999 228 T CB 2.319 71.232 68.868 0.076 0.000 1.098 228 T HN 0.890 nan 8.240 nan 0.000 0.477 229 A N 1.327 124.117 122.820 -0.051 0.000 2.557 229 A HA 0.903 5.223 4.320 -0.001 0.000 0.292 229 A C -1.186 176.338 177.584 -0.100 0.000 1.139 229 A CA -1.069 50.935 52.037 -0.055 0.000 0.665 229 A CB 1.172 20.100 19.000 -0.119 0.000 1.285 229 A HN 0.926 nan 8.150 nan 0.000 0.433 230 K N -0.496 119.890 120.400 -0.023 0.000 2.385 230 K HA 0.668 4.988 4.320 -0.001 0.000 0.248 230 K C -0.554 176.088 176.600 0.070 0.000 0.955 230 K CA -0.705 55.587 56.287 0.009 0.000 0.816 230 K CB 1.724 34.248 32.500 0.041 0.000 1.250 230 K HN 0.983 nan 8.250 nan 0.000 0.434 231 V N 1.842 121.810 119.914 0.089 0.000 2.644 231 V HA 0.236 4.355 4.120 -0.001 0.000 0.305 231 V C 1.711 177.861 176.094 0.095 0.000 1.053 231 V CA 2.163 64.540 62.300 0.127 0.000 1.186 231 V CB 0.017 31.903 31.823 0.105 0.000 0.895 231 V HN 1.245 nan 8.190 nan 0.000 0.490 232 G N 3.499 112.349 108.800 0.084 0.000 2.217 232 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.246 232 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.246 232 G C 0.171 175.109 174.900 0.062 0.000 0.990 232 G CA 0.309 45.439 45.100 0.050 0.000 0.627 232 G HN 0.751 nan 8.290 nan 0.000 0.522 233 E N 1.055 121.318 120.200 0.106 0.000 2.283 233 E HA 0.548 4.898 4.350 -0.001 0.000 0.278 233 E C -0.261 176.399 176.600 0.100 0.000 1.027 233 E CA -0.164 56.306 56.400 0.117 0.000 0.843 233 E CB 0.608 30.397 29.700 0.148 0.000 1.062 233 E HN 0.113 nan 8.360 nan 0.000 0.401 234 T N 3.370 117.945 114.554 0.035 0.000 2.767 234 T HA 0.327 4.676 4.350 -0.001 0.000 0.288 234 T C -0.464 174.275 174.700 0.064 0.000 0.963 234 T CA -0.721 61.357 62.100 -0.035 0.000 1.019 234 T CB 0.783 69.540 68.868 -0.185 0.000 0.923 234 T HN 0.357 nan 8.240 nan 0.000 0.468 235 V N 2.534 122.507 119.914 0.097 0.000 2.547 235 V HA 0.776 4.896 4.120 -0.001 0.000 0.299 235 V C -0.444 175.694 176.094 0.074 0.000 1.040 235 V CA -1.247 61.137 62.300 0.140 0.000 0.913 235 V CB 1.408 33.407 31.823 0.294 0.000 0.992 235 V HN 0.692 nan 8.190 nan 0.000 0.449 236 L N 5.446 126.651 121.223 -0.030 0.000 2.275 236 L HA 0.606 4.945 4.340 -0.001 0.000 0.288 236 L C -0.616 176.214 176.870 -0.066 0.000 1.046 236 L CA -0.106 54.641 54.840 -0.154 0.000 0.805 236 L CB 0.909 42.568 42.059 -0.666 0.000 1.193 236 L HN 0.741 nan 8.230 nan 0.000 0.426 237 L N 7.157 128.389 121.223 0.014 0.000 2.295 237 L HA 0.466 4.806 4.340 -0.001 0.000 0.281 237 L C -0.445 176.488 176.870 0.104 0.000 1.018 237 L CA -0.375 54.485 54.840 0.033 0.000 0.841 237 L CB 0.994 43.029 42.059 -0.039 0.000 1.218 237 L HN 0.565 nan 8.230 nan 0.000 0.424 238 I N 2.400 123.002 120.570 0.053 0.000 2.371 238 I HA 0.190 4.359 4.170 -0.001 0.000 0.290 238 I C -0.230 175.943 176.117 0.093 0.000 1.028 238 I CA -0.169 61.171 61.300 0.067 0.000 1.345 238 I CB 0.770 38.767 38.000 -0.006 0.000 1.407 238 I HN 0.545 nan 8.210 nan 0.000 0.501 239 H N 4.523 123.626 119.070 0.055 0.000 2.727 239 H HA 0.420 4.976 4.556 -0.001 0.000 0.330 239 H C -0.682 174.611 175.328 -0.057 0.000 0.986 239 H CA -0.465 55.591 56.048 0.014 0.000 1.251 239 H CB 1.183 31.011 29.762 0.110 0.000 1.493 239 H HN 0.646 nan 8.280 nan 0.000 0.515 240 S N 4.536 120.183 115.700 -0.089 0.000 2.501 240 S HA 0.440 4.909 4.470 -0.001 0.000 0.301 240 S C -0.672 173.826 174.600 -0.171 0.000 1.096 240 S CA -0.976 57.153 58.200 -0.118 0.000 1.063 240 S CB 2.234 65.319 63.200 -0.191 0.000 1.042 240 S HN 0.624 nan 8.310 nan 0.000 0.494 241 Q N 1.034 120.741 119.800 -0.154 0.000 2.483 241 Q HA 0.477 4.816 4.340 -0.001 0.000 0.245 241 Q C 0.006 175.896 176.000 -0.184 0.000 0.902 241 Q CA -0.402 55.279 55.803 -0.203 0.000 0.767 241 Q CB 1.552 30.219 28.738 -0.119 0.000 1.341 241 Q HN 0.957 nan 8.270 nan 0.000 0.453 242 A N 3.086 125.763 122.820 -0.237 0.000 2.167 242 A HA -0.015 4.305 4.320 -0.001 0.000 0.214 242 A C 1.185 178.680 177.584 -0.149 0.000 1.151 242 A CA 1.390 53.313 52.037 -0.189 0.000 0.735 242 A CB 0.165 19.030 19.000 -0.225 0.000 0.802 242 A HN 0.609 nan 8.150 nan 0.000 0.467 243 N N -1.668 116.965 118.700 -0.111 0.000 2.218 243 N HA 0.139 4.879 4.740 -0.001 0.000 0.224 243 N C 0.116 175.614 175.510 -0.021 0.000 1.248 243 N CA 0.033 53.050 53.050 -0.055 0.000 0.875 243 N CB 0.568 39.051 38.487 -0.006 0.000 1.165 243 N HN 0.335 nan 8.380 nan 0.000 0.485 244 R N 0.255 120.732 120.500 -0.039 0.000 2.604 244 R HA 0.234 4.574 4.340 -0.001 0.000 0.270 244 R C -1.567 174.687 176.300 -0.078 0.000 1.052 244 R CA -0.606 55.483 56.100 -0.019 0.000 0.902 244 R CB 0.923 31.242 30.300 0.033 0.000 1.233 244 R HN 0.006 nan 8.270 nan 0.000 0.455 245 D N 1.387 121.734 120.400 -0.088 0.000 2.423 245 D HA 0.130 4.770 4.640 -0.001 0.000 0.238 245 D C -0.091 176.102 176.300 -0.178 0.000 1.142 245 D CA 0.733 54.593 54.000 -0.234 0.000 0.884 245 D CB 1.554 42.281 40.800 -0.122 0.000 1.199 245 D HN 0.450 nan 8.370 nan 0.000 0.438 246 T N -0.472 113.897 114.554 -0.308 0.000 2.816 246 T HA 0.565 4.914 4.350 -0.001 0.000 0.299 246 T C -1.490 173.076 174.700 -0.223 0.000 1.230 246 T CA -0.998 60.989 62.100 -0.188 0.000 1.007 246 T CB 1.153 69.937 68.868 -0.140 0.000 1.289 246 T HN 0.520 nan 8.240 nan 0.000 0.508 247 R N 1.782 122.186 120.500 -0.160 0.000 2.629 247 R HA 0.413 4.752 4.340 -0.001 0.000 0.275 247 R C -3.210 172.865 176.300 -0.376 0.000 1.719 247 R CA -1.789 54.230 56.100 -0.134 0.000 1.472 247 R CB 0.772 31.113 30.300 0.068 0.000 1.237 247 R HN 0.311 nan 8.270 nan 0.000 0.589 248 P HA 0.056 nan 4.420 nan 0.000 0.269 248 P C -1.065 175.530 177.300 -1.175 0.000 1.209 248 P CA 0.139 62.608 63.100 -1.051 0.000 0.776 248 P CB 0.487 31.431 31.700 -1.261 0.000 0.876 249 H N 1.390 119.940 119.070 -0.866 0.000 3.029 249 H HA 0.566 5.122 4.556 -0.001 0.000 0.358 249 H C -1.886 173.357 175.328 -0.143 0.000 1.129 249 H CA -0.897 54.850 56.048 -0.501 0.000 1.230 249 H CB 0.862 30.526 29.762 -0.164 0.000 1.827 249 H HN 0.185 nan 8.280 nan 0.000 0.530 250 L N 6.274 127.263 121.223 -0.389 0.000 2.276 250 L HA 0.431 4.771 4.340 -0.001 0.000 0.286 250 L C -0.952 175.746 176.870 -0.287 0.000 1.024 250 L CA -0.313 54.481 54.840 -0.078 0.000 0.826 250 L CB 0.348 42.402 42.059 -0.007 0.000 1.211 250 L HN 0.628 nan 8.230 nan 0.000 0.422 251 I N 6.200 126.846 120.570 0.128 0.000 2.587 251 I HA 0.220 4.390 4.170 -0.001 0.000 0.284 251 I C 1.446 177.661 176.117 0.164 0.000 1.134 251 I CA 0.731 62.175 61.300 0.240 0.000 1.410 251 I CB 0.245 38.424 38.000 0.299 0.000 1.392 251 I HN 0.925 nan 8.210 nan 0.000 0.545 252 G N 4.201 113.055 108.800 0.090 0.000 2.179 252 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.260 252 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.260 252 G C 0.310 175.329 174.900 0.198 0.000 0.977 252 G CA -0.008 45.140 45.100 0.080 0.000 0.641 252 G HN 1.041 nan 8.290 nan 0.000 0.533 253 G N -1.671 107.121 108.800 -0.013 0.000 3.135 253 G HA2 0.778 4.737 3.960 -0.001 0.000 0.278 253 G HA3 0.778 4.737 3.960 -0.001 0.000 0.278 253 G C -1.053 173.396 174.900 -0.753 0.000 1.302 253 G CA -0.298 44.618 45.100 -0.308 0.000 0.880 253 G HN 0.591 nan 8.290 nan 0.000 0.574 254 H N -2.428 116.247 119.070 -0.659 0.000 2.990 254 H HA 0.552 5.108 4.556 -0.001 0.000 0.343 254 H C 0.103 175.295 175.328 -0.227 0.000 1.270 254 H CA -0.051 55.854 56.048 -0.238 0.000 1.118 254 H CB 1.817 31.542 29.762 -0.063 0.000 1.861 254 H HN 0.787 nan 8.280 nan 0.000 0.544 255 G N 0.382 109.174 108.800 -0.013 0.000 2.393 255 G HA2 0.111 4.071 3.960 -0.001 0.000 0.311 255 G HA3 0.111 4.071 3.960 -0.001 0.000 0.311 255 G C -0.137 174.617 174.900 -0.242 0.000 1.067 255 G CA -0.332 44.520 45.100 -0.413 0.000 1.000 255 G HN 0.593 nan 8.290 nan 0.000 0.422 256 D N 2.029 122.349 120.400 -0.133 0.000 2.117 256 D HA -0.031 4.608 4.640 -0.001 0.000 0.198 256 D C -0.025 175.846 176.300 -0.715 0.000 0.982 256 D CA 1.139 54.939 54.000 -0.333 0.000 0.828 256 D CB 0.248 40.913 40.800 -0.224 0.000 0.967 256 D HN 0.572 nan 8.370 nan 0.000 0.464 257 W N -0.134 121.023 121.300 -0.239 0.000 2.830 257 W HA 0.488 5.148 4.660 -0.001 0.000 0.335 257 W C -1.186 175.026 176.519 -0.511 0.000 1.043 257 W CA -0.722 56.381 57.345 -0.403 0.000 1.239 257 W CB 1.728 30.951 29.460 -0.396 0.000 1.378 257 W HN -0.464 nan 8.180 nan 0.000 0.456 258 V N 2.879 122.567 119.914 -0.377 0.000 2.638 258 V HA 0.392 4.512 4.120 -0.001 0.000 0.306 258 V C -0.867 175.034 176.094 -0.321 0.000 1.052 258 V CA -0.946 61.126 62.300 -0.380 0.000 0.885 258 V CB 1.889 33.361 31.823 -0.585 0.000 0.999 258 V HN 0.547 nan 8.190 nan 0.000 0.424 259 W N 4.208 125.502 121.300 -0.010 0.000 2.296 259 W HA 0.300 4.959 4.660 -0.000 0.000 0.333 259 W C 1.226 177.737 176.519 -0.013 0.000 0.931 259 W CA -0.369 56.989 57.345 0.022 0.000 1.538 259 W CB 0.992 30.491 29.460 0.065 0.000 1.417 259 W HN 0.975 nan 8.180 nan 0.000 0.380 260 E N -0.104 120.191 120.200 0.158 0.000 2.150 260 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 260 E C 1.616 178.299 176.600 0.139 0.000 0.985 260 E CA 1.892 58.407 56.400 0.191 0.000 0.814 260 E CB -0.190 29.664 29.700 0.258 0.000 0.752 260 E HN 0.179 nan 8.360 nan 0.000 0.466 261 T N -3.033 111.585 114.554 0.106 0.000 3.113 261 T HA 0.276 4.625 4.350 -0.001 0.000 0.256 261 T C 1.516 176.176 174.700 -0.067 0.000 1.131 261 T CA 0.259 62.379 62.100 0.033 0.000 1.074 261 T CB 0.215 69.107 68.868 0.040 0.000 0.944 261 T HN 0.479 nan 8.240 nan 0.000 0.516 262 G N 1.638 110.407 108.800 -0.053 0.000 2.147 262 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.244 262 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.244 262 G C -0.233 174.291 174.900 -0.627 0.000 1.005 262 G CA -0.211 44.721 45.100 -0.280 0.000 0.713 262 G HN 0.546 nan 8.290 nan 0.000 0.515 263 K N -0.002 120.154 120.400 -0.407 0.000 2.507 263 K HA 0.504 4.824 4.320 -0.001 0.000 0.253 263 K C 0.345 176.800 176.600 -0.242 0.000 0.969 263 K CA -1.160 54.860 56.287 -0.444 0.000 0.908 263 K CB 0.768 33.130 32.500 -0.230 0.000 1.127 263 K HN -0.014 nan 8.250 nan 0.000 0.437 264 F N 0.880 120.659 119.950 -0.285 0.000 2.604 264 F HA -0.038 4.488 4.527 -0.001 0.000 0.298 264 F C 1.969 177.736 175.800 -0.055 0.000 1.131 264 F CA 0.364 58.113 58.000 -0.418 0.000 1.457 264 F CB -0.590 38.109 39.000 -0.502 0.000 1.095 264 F HN 0.616 nan 8.300 nan 0.000 0.574 265 A N -0.725 122.189 122.820 0.158 0.000 2.168 265 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 265 A C 1.068 178.755 177.584 0.172 0.000 1.152 265 A CA 0.374 52.500 52.037 0.147 0.000 0.716 265 A CB -0.618 18.443 19.000 0.102 0.000 0.794 265 A HN 0.163 nan 8.150 nan 0.000 0.465 266 N N 1.142 119.981 118.700 0.232 0.000 2.509 266 N HA 0.322 5.062 4.740 -0.001 0.000 0.287 266 N C -2.977 172.710 175.510 0.295 0.000 1.121 266 N CA -1.473 51.711 53.050 0.223 0.000 0.977 266 N CB 0.717 39.324 38.487 0.200 0.000 1.167 266 N HN 0.105 nan 8.380 nan 0.000 0.476 267 P HA 0.134 nan 4.420 nan 0.000 0.268 267 P C -2.489 174.766 177.300 -0.075 0.000 1.204 267 P CA -0.732 62.410 63.100 0.069 0.000 0.768 267 P CB -0.145 31.574 31.700 0.031 0.000 0.842 268 P HA 0.180 nan 4.420 nan 0.000 0.276 268 P C -0.330 176.879 177.300 -0.151 0.000 1.244 268 P CA -0.166 62.520 63.100 -0.689 0.000 0.801 268 P CB 0.904 31.777 31.700 -1.379 0.000 1.006 269 Q N 0.680 120.390 119.800 -0.150 0.000 2.227 269 Q HA 0.347 4.687 4.340 -0.001 0.000 0.245 269 Q C 0.379 176.278 176.000 -0.167 0.000 0.926 269 Q CA -0.544 55.215 55.803 -0.073 0.000 0.895 269 Q CB 1.422 30.113 28.738 -0.079 0.000 1.230 269 Q HN 0.474 nan 8.270 nan 0.000 0.450 270 R N 0.263 120.581 120.500 -0.303 0.000 2.832 270 R HA 0.411 4.751 4.340 -0.001 0.000 0.271 270 R C -0.752 175.317 176.300 -0.385 0.000 0.996 270 R CA -0.674 55.043 56.100 -0.639 0.000 0.977 270 R CB 1.065 30.668 30.300 -1.163 0.000 1.168 270 R HN 0.518 nan 8.270 nan 0.000 0.482 271 D N 0.143 120.309 120.400 -0.390 0.000 3.041 271 D HA -0.143 4.496 4.640 -0.001 0.000 0.220 271 D C -0.296 175.990 176.300 -0.022 0.000 1.157 271 D CA 0.872 54.737 54.000 -0.225 0.000 0.876 271 D CB -1.038 39.625 40.800 -0.229 0.000 1.107 271 D HN 0.472 nan 8.370 nan 0.000 0.422 272 L N 1.057 122.270 121.223 -0.017 0.000 2.485 272 L HA 0.025 4.365 4.340 -0.001 0.000 0.275 272 L C 2.258 179.295 176.870 0.279 0.000 1.207 272 L CA 0.364 55.282 54.840 0.131 0.000 0.855 272 L CB 0.448 42.596 42.059 0.149 0.000 1.114 272 L HN 0.134 nan 8.230 nan 0.000 0.485 273 E N 0.773 121.126 120.200 0.255 0.000 2.060 273 E HA 0.006 4.356 4.350 -0.001 0.000 0.189 273 E C -0.154 176.626 176.600 0.300 0.000 0.974 273 E CA 0.552 57.075 56.400 0.206 0.000 0.808 273 E CB 0.287 30.077 29.700 0.151 0.000 0.768 273 E HN 0.607 nan 8.360 nan 0.000 0.453 274 T N 0.718 115.440 114.554 0.280 0.000 2.952 274 T HA 0.431 4.780 4.350 -0.001 0.000 0.305 274 T C -1.514 173.362 174.700 0.294 0.000 1.064 274 T CA -0.862 61.318 62.100 0.132 0.000 1.008 274 T CB 1.087 69.942 68.868 -0.021 0.000 1.078 274 T HN 0.394 nan 8.240 nan 0.000 0.459 275 W N 1.665 123.009 121.300 0.073 0.000 2.869 275 W HA 0.884 5.544 4.660 -0.001 0.000 0.345 275 W C -1.509 175.107 176.519 0.163 0.000 1.191 275 W CA -1.414 55.987 57.345 0.094 0.000 1.104 275 W CB 0.698 30.203 29.460 0.075 0.000 1.471 275 W HN 0.487 nan 8.180 nan 0.000 0.612 276 F N 2.652 122.720 119.950 0.197 0.000 2.536 276 F HA 0.501 5.028 4.527 -0.000 0.000 0.322 276 F C -0.995 174.850 175.800 0.076 0.000 1.144 276 F CA -1.883 56.150 58.000 0.056 0.000 0.924 276 F CB 0.887 39.916 39.000 0.048 0.000 1.181 276 F HN 0.125 nan 8.300 nan 0.000 0.438 277 I N 6.247 126.576 120.570 -0.402 0.000 2.307 277 I HA 0.338 4.508 4.170 -0.001 0.000 0.289 277 I C 0.210 175.936 176.117 -0.652 0.000 1.021 277 I CA -0.597 60.490 61.300 -0.356 0.000 1.224 277 I CB 1.024 38.899 38.000 -0.209 0.000 1.376 277 I HN 0.530 nan 8.210 nan 0.000 0.470 278 R N 3.461 123.683 120.500 -0.464 0.000 2.537 278 R HA 0.281 4.620 4.340 -0.001 0.000 0.280 278 R C 0.876 177.052 176.300 -0.208 0.000 1.058 278 R CA -0.134 55.757 56.100 -0.349 0.000 1.057 278 R CB 0.298 30.543 30.300 -0.091 0.000 0.973 278 R HN 0.821 nan 8.270 nan 0.000 0.438 279 G N 0.794 109.495 108.800 -0.166 0.000 2.265 279 G HA2 0.294 4.254 3.960 -0.001 0.000 0.240 279 G HA3 0.294 4.254 3.960 -0.001 0.000 0.240 279 G C 0.856 175.734 174.900 -0.035 0.000 1.270 279 G CA 0.225 45.270 45.100 -0.091 0.000 0.901 279 G HN 0.836 nan 8.290 nan 0.000 0.507 280 G N 0.316 109.105 108.800 -0.019 0.000 2.142 280 G HA2 0.122 4.081 3.960 -0.001 0.000 0.225 280 G HA3 0.122 4.081 3.960 -0.001 0.000 0.225 280 G C 0.355 175.344 174.900 0.149 0.000 1.015 280 G CA 0.754 45.910 45.100 0.094 0.000 0.716 280 G HN 2.215 nan 8.290 nan 0.000 0.508 281 S N -1.737 113.980 115.700 0.028 0.000 2.625 281 S HA 0.961 5.430 4.470 -0.001 0.000 0.271 281 S C -0.445 174.128 174.600 -0.044 0.000 1.161 281 S CA 0.207 58.420 58.200 0.022 0.000 0.820 281 S CB 2.025 65.221 63.200 -0.007 0.000 1.137 281 S HN 1.997 nan 8.310 nan 0.000 0.470 282 A N 0.136 122.919 122.820 -0.062 0.000 2.365 282 A HA 0.953 5.273 4.320 -0.001 0.000 0.318 282 A C 0.208 177.752 177.584 -0.066 0.000 1.091 282 A CA -0.371 51.630 52.037 -0.060 0.000 0.763 282 A CB 1.150 20.102 19.000 -0.079 0.000 1.248 282 A HN 1.625 nan 8.150 nan 0.000 0.442 283 G N -0.527 108.292 108.800 0.031 0.000 2.685 283 G HA2 0.837 4.796 3.960 -0.001 0.000 0.298 283 G HA3 0.837 4.796 3.960 -0.001 0.000 0.298 283 G C -0.716 174.273 174.900 0.147 0.000 1.277 283 G CA -0.183 44.967 45.100 0.082 0.000 0.986 283 G HN 1.810 nan 8.290 nan 0.000 0.487 284 A N -1.093 121.850 122.820 0.204 0.000 2.459 284 A HA 0.878 5.197 4.320 -0.001 0.000 0.296 284 A C -0.460 177.283 177.584 0.264 0.000 1.039 284 A CA 0.031 52.216 52.037 0.247 0.000 0.698 284 A CB 1.483 20.654 19.000 0.285 0.000 1.261 284 A HN 2.076 nan 8.150 nan 0.000 0.405 285 A N 2.186 125.092 122.820 0.143 0.000 2.371 285 A HA 0.787 5.107 4.320 -0.001 0.000 0.311 285 A C -0.913 176.708 177.584 0.063 0.000 1.068 285 A CA -0.438 51.566 52.037 -0.056 0.000 0.744 285 A CB 0.880 19.627 19.000 -0.422 0.000 1.239 285 A HN 0.857 nan 8.150 nan 0.000 0.435 286 L N 1.801 123.080 121.223 0.093 0.000 2.322 286 L HA 0.580 4.919 4.340 -0.001 0.000 0.279 286 L C -0.923 175.993 176.870 0.077 0.000 1.036 286 L CA -0.636 54.274 54.840 0.117 0.000 0.807 286 L CB 1.443 43.631 42.059 0.214 0.000 1.226 286 L HN 0.774 nan 8.230 nan 0.000 0.433 287 Y N 0.994 121.215 120.300 -0.132 0.000 2.433 287 Y HA 0.380 4.929 4.550 -0.001 0.000 0.337 287 Y C -0.689 175.019 175.900 -0.320 0.000 1.026 287 Y CA -0.851 57.091 58.100 -0.263 0.000 1.037 287 Y CB 2.130 40.350 38.460 -0.400 0.000 1.245 287 Y HN 0.456 nan 8.280 nan 0.000 0.443 288 T N 7.292 121.296 114.554 -0.917 0.000 2.743 288 T HA 0.371 4.720 4.350 -0.001 0.000 0.292 288 T C -0.656 173.422 174.700 -1.038 0.000 0.972 288 T CA -0.240 61.446 62.100 -0.690 0.000 0.967 288 T CB -0.294 68.358 68.868 -0.360 0.000 0.926 288 T HN 0.344 nan 8.240 nan 0.000 0.459 289 F N 2.794 122.472 119.950 -0.454 0.000 2.529 289 F HA 0.205 4.732 4.527 -0.001 0.000 0.365 289 F C 1.743 177.455 175.800 -0.146 0.000 1.102 289 F CA 0.125 57.971 58.000 -0.257 0.000 1.271 289 F CB 0.738 39.695 39.000 -0.071 0.000 1.120 289 F HN 0.479 nan 8.300 nan 0.000 0.579 290 K N 1.347 121.819 120.400 0.120 0.000 2.450 290 K HA 0.167 4.486 4.320 -0.001 0.000 0.206 290 K C -0.137 176.512 176.600 0.082 0.000 1.148 290 K CA 0.070 56.392 56.287 0.058 0.000 1.014 290 K CB 0.858 33.353 32.500 -0.010 0.000 0.966 290 K HN 0.525 nan 8.250 nan 0.000 0.566 291 Q N 1.062 121.006 119.800 0.240 0.000 2.372 291 Q HA 0.375 4.714 4.340 -0.001 0.000 0.273 291 Q C -2.726 173.514 176.000 0.400 0.000 1.078 291 Q CA -2.010 53.904 55.803 0.185 0.000 0.806 291 Q CB 2.629 31.401 28.738 0.057 0.000 1.332 291 Q HN -0.038 nan 8.270 nan 0.000 0.435 292 P HA 0.572 nan 4.420 nan 0.000 0.278 292 P C -0.061 177.457 177.300 0.362 0.000 1.266 292 P CA 0.195 63.492 63.100 0.328 0.000 0.807 292 P CB 1.165 33.020 31.700 0.259 0.000 1.094 293 G N -1.536 107.418 108.800 0.256 0.000 2.343 293 G HA2 0.065 4.025 3.960 -0.001 0.000 0.465 293 G HA3 0.065 4.025 3.960 -0.001 0.000 0.465 293 G C -1.659 173.341 174.900 0.166 0.000 1.282 293 G CA -0.648 44.544 45.100 0.153 0.000 0.996 293 G HN 0.404 nan 8.290 nan 0.000 0.521 294 V N 1.266 121.215 119.914 0.057 0.000 2.350 294 V HA 0.557 4.676 4.120 -0.001 0.000 0.276 294 V C -0.367 175.766 176.094 0.065 0.000 1.028 294 V CA -0.568 61.778 62.300 0.076 0.000 0.860 294 V CB 0.454 32.246 31.823 -0.051 0.000 0.990 294 V HN 0.573 nan 8.190 nan 0.000 0.453 295 Y N 2.455 122.810 120.300 0.091 0.000 2.354 295 Y HA 0.703 5.252 4.550 -0.001 0.000 0.322 295 Y C 0.605 176.623 175.900 0.197 0.000 1.253 295 Y CA -0.582 57.620 58.100 0.169 0.000 1.272 295 Y CB 1.380 39.995 38.460 0.260 0.000 1.255 295 Y HN 0.667 nan 8.280 nan 0.000 0.500 296 A N 1.841 124.891 122.820 0.385 0.000 2.330 296 A HA 0.560 4.880 4.320 -0.001 0.000 0.327 296 A C -2.050 175.777 177.584 0.405 0.000 1.155 296 A CA -0.562 51.712 52.037 0.395 0.000 0.803 296 A CB 0.340 19.522 19.000 0.303 0.000 1.208 296 A HN 0.666 nan 8.150 nan 0.000 0.477 297 Y N 3.722 124.170 120.300 0.248 0.000 2.328 297 Y HA 0.598 5.148 4.550 -0.001 0.000 0.333 297 Y C -1.064 175.007 175.900 0.284 0.000 0.958 297 Y CA -1.287 56.950 58.100 0.228 0.000 1.167 297 Y CB 1.182 39.774 38.460 0.220 0.000 1.151 297 Y HN 0.790 nan 8.280 nan 0.000 0.470 298 L N 2.999 124.100 121.223 -0.203 0.000 2.568 298 L HA 0.538 4.878 4.340 -0.001 0.000 0.257 298 L C -1.222 175.516 176.870 -0.221 0.000 1.024 298 L CA -1.336 53.403 54.840 -0.169 0.000 0.854 298 L CB 1.106 43.002 42.059 -0.272 0.000 1.460 298 L HN 0.568 nan 8.230 nan 0.000 0.409 299 N N 0.608 119.216 118.700 -0.153 0.000 2.431 299 N HA 0.020 4.759 4.740 -0.001 0.000 0.265 299 N C 0.100 175.523 175.510 -0.145 0.000 1.184 299 N CA 0.298 53.260 53.050 -0.147 0.000 0.943 299 N CB 0.178 38.610 38.487 -0.091 0.000 1.080 299 N HN 0.803 nan 8.380 nan 0.000 0.477 300 H N 3.226 122.189 119.070 -0.179 0.000 2.645 300 H HA 0.056 4.612 4.556 -0.001 0.000 0.300 300 H C -0.331 174.938 175.328 -0.098 0.000 1.065 300 H CA -0.035 55.918 56.048 -0.159 0.000 1.173 300 H CB -0.108 29.514 29.762 -0.233 0.000 1.383 300 H HN 0.519 nan 8.280 nan 0.000 0.566 301 N N 1.527 120.227 118.700 0.000 0.000 2.439 301 N HA -0.011 4.728 4.740 -0.001 0.000 0.243 301 N C 1.097 176.570 175.510 -0.063 0.000 1.088 301 N CA -0.161 52.885 53.050 -0.007 0.000 0.940 301 N CB 0.447 38.933 38.487 -0.002 0.000 1.180 301 N HN 0.361 nan 8.380 nan 0.000 0.505 302 L N 3.776 124.961 121.223 -0.064 0.000 2.275 302 L HA -0.086 4.253 4.340 -0.001 0.000 0.215 302 L C 1.913 178.827 176.870 0.073 0.000 1.119 302 L CA 0.718 55.553 54.840 -0.008 0.000 0.790 302 L CB -0.100 41.949 42.059 -0.016 0.000 0.919 302 L HN 0.576 nan 8.230 nan 0.000 0.443 303 I N -0.240 120.337 120.570 0.013 0.000 2.202 303 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 303 I C 2.396 178.496 176.117 -0.028 0.000 1.091 303 I CA 1.307 62.610 61.300 0.005 0.000 1.368 303 I CB -0.347 37.647 38.000 -0.011 0.000 1.058 303 I HN 0.240 nan 8.210 nan 0.000 0.410 304 E N 1.135 121.302 120.200 -0.056 0.000 2.118 304 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 304 E C 2.291 178.791 176.600 -0.167 0.000 0.992 304 E CA 1.388 57.731 56.400 -0.095 0.000 0.804 304 E CB -0.188 29.465 29.700 -0.079 0.000 0.741 304 E HN 0.553 nan 8.360 nan 0.000 0.458 305 A N 0.743 123.437 122.820 -0.210 0.000 1.832 305 A HA -0.106 4.214 4.320 -0.001 0.000 0.214 305 A C 1.857 179.196 177.584 -0.409 0.000 1.204 305 A CA 1.092 52.885 52.037 -0.408 0.000 0.606 305 A CB -0.691 17.982 19.000 -0.546 0.000 0.849 305 A HN 0.153 nan 8.150 nan 0.000 0.445 306 F N -0.139 119.715 119.950 -0.160 0.000 2.270 306 F HA 0.039 4.566 4.527 -0.001 0.000 0.295 306 F C 2.568 178.302 175.800 -0.109 0.000 1.087 306 F CA 1.195 59.119 58.000 -0.126 0.000 1.365 306 F CB 0.049 38.985 39.000 -0.107 0.000 1.056 306 F HN 0.167 nan 8.300 nan 0.000 0.506 307 E N 0.037 120.273 120.200 0.061 0.000 2.102 307 E HA 0.053 4.403 4.350 -0.001 0.000 0.190 307 E C 2.209 178.768 176.600 -0.068 0.000 0.971 307 E CA 0.890 57.287 56.400 -0.005 0.000 0.821 307 E CB -0.205 29.487 29.700 -0.014 0.000 0.777 307 E HN 0.366 nan 8.360 nan 0.000 0.460 308 L N -1.024 120.140 121.223 -0.099 0.000 2.554 308 L HA 0.264 4.603 4.340 -0.001 0.000 0.225 308 L C 1.342 178.132 176.870 -0.133 0.000 1.104 308 L CA 0.588 55.349 54.840 -0.132 0.000 0.866 308 L CB 0.377 42.363 42.059 -0.121 0.000 1.047 308 L HN 0.259 nan 8.230 nan 0.000 0.468 309 G N 0.066 108.757 108.800 -0.181 0.000 2.205 309 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.180 309 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.180 309 G C 0.405 175.051 174.900 -0.423 0.000 1.004 309 G CA -0.154 44.808 45.100 -0.230 0.000 0.670 309 G HN 0.301 nan 8.290 nan 0.000 0.496 310 A N 0.241 122.751 122.820 -0.517 0.000 3.056 310 A HA 0.893 5.213 4.320 -0.001 0.000 0.274 310 A C 0.653 177.473 177.584 -1.273 0.000 1.661 310 A CA 1.165 52.654 52.037 -0.913 0.000 1.363 310 A CB -0.686 18.036 19.000 -0.463 0.000 1.139 310 A HN 2.124 nan 8.150 nan 0.000 0.598 311 A N 0.253 122.266 122.820 -1.346 0.000 2.555 311 A HA 0.785 5.105 4.320 -0.001 0.000 0.297 311 A C -0.115 177.208 177.584 -0.436 0.000 1.060 311 A CA 0.103 51.672 52.037 -0.780 0.000 0.710 311 A CB 0.793 19.400 19.000 -0.656 0.000 1.282 311 A HN 1.552 nan 8.150 nan 0.000 0.399 312 G N -0.142 108.657 108.800 -0.002 0.000 2.949 312 G HA2 0.715 4.674 3.960 -0.001 0.000 0.285 312 G HA3 0.715 4.674 3.960 -0.001 0.000 0.285 312 G C -1.246 173.711 174.900 0.095 0.000 1.395 312 G CA -0.561 44.558 45.100 0.031 0.000 0.901 312 G HN 0.857 nan 8.290 nan 0.000 0.519 313 H N -1.386 117.770 119.070 0.144 0.000 2.679 313 H HA 0.594 5.149 4.556 -0.001 0.000 0.367 313 H C -0.737 174.649 175.328 0.097 0.000 1.162 313 H CA -0.731 55.396 56.048 0.132 0.000 1.181 313 H CB 2.742 32.558 29.762 0.090 0.000 1.693 313 H HN 0.202 nan 8.280 nan 0.000 0.538 314 I N 2.195 122.922 120.570 0.263 0.000 2.447 314 I HA 0.209 4.378 4.170 -0.001 0.000 0.287 314 I C -0.626 175.551 176.117 0.099 0.000 1.023 314 I CA -0.638 60.724 61.300 0.103 0.000 1.083 314 I CB 1.924 39.964 38.000 0.066 0.000 1.245 314 I HN 0.332 nan 8.210 nan 0.000 0.434 315 K N 6.244 126.662 120.400 0.031 0.000 2.253 315 K HA 0.605 4.925 4.320 -0.001 0.000 0.277 315 K C -1.341 175.234 176.600 -0.043 0.000 1.053 315 K CA -0.410 55.897 56.287 0.032 0.000 0.892 315 K CB 1.267 33.789 32.500 0.036 0.000 1.102 315 K HN 0.431 nan 8.250 nan 0.000 0.469 316 V N 4.708 124.606 119.914 -0.025 0.000 2.409 316 V HA 0.253 4.372 4.120 -0.001 0.000 0.291 316 V C -0.361 175.743 176.094 0.016 0.000 1.020 316 V CA -0.982 61.246 62.300 -0.121 0.000 0.848 316 V CB 1.455 33.113 31.823 -0.275 0.000 0.990 316 V HN 0.766 nan 8.190 nan 0.000 0.430 317 E N 2.631 122.835 120.200 0.006 0.000 2.319 317 E HA 0.806 5.155 4.350 -0.001 0.000 0.268 317 E C 0.516 177.159 176.600 0.071 0.000 1.050 317 E CA 0.260 56.689 56.400 0.048 0.000 0.878 317 E CB 1.929 31.652 29.700 0.038 0.000 1.066 317 E HN 1.030 nan 8.360 nan 0.000 0.406 318 G N 0.794 109.648 108.800 0.090 0.000 2.325 318 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.285 318 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.285 318 G C -1.284 173.692 174.900 0.127 0.000 1.303 318 G CA -0.795 44.364 45.100 0.098 0.000 0.970 318 G HN 0.415 nan 8.290 nan 0.000 0.490 319 K N 0.232 120.705 120.400 0.121 0.000 2.183 319 K HA 0.418 4.738 4.320 -0.001 0.000 0.274 319 K C 0.132 176.842 176.600 0.182 0.000 1.009 319 K CA -0.863 55.511 56.287 0.145 0.000 0.888 319 K CB 0.922 33.481 32.500 0.100 0.000 1.078 319 K HN 0.611 nan 8.250 nan 0.000 0.459 320 W N 4.971 126.304 121.300 0.056 0.000 2.193 320 W HA 0.022 4.682 4.660 -0.001 0.000 0.338 320 W C -0.580 175.972 176.519 0.055 0.000 1.310 320 W CA 0.212 57.593 57.345 0.060 0.000 1.243 320 W CB 0.698 30.185 29.460 0.046 0.000 1.165 320 W HN 0.610 nan 8.180 nan 0.000 0.566 321 N N 4.341 122.607 118.700 -0.723 0.000 2.518 321 N HA 0.040 4.780 4.740 -0.001 0.000 0.254 321 N C 0.084 175.296 175.510 -0.496 0.000 0.979 321 N CA -0.172 52.617 53.050 -0.434 0.000 0.930 321 N CB 0.819 39.105 38.487 -0.336 0.000 1.152 321 N HN 0.315 nan 8.380 nan 0.000 0.505 322 D N 1.736 122.069 120.400 -0.111 0.000 2.269 322 D HA -0.107 4.533 4.640 -0.001 0.000 0.208 322 D C 0.981 177.292 176.300 0.018 0.000 0.963 322 D CA 0.694 54.737 54.000 0.073 0.000 0.864 322 D CB 0.319 41.221 40.800 0.169 0.000 0.936 322 D HN 0.681 nan 8.370 nan 0.000 0.505 323 D N -0.282 120.097 120.400 -0.034 0.000 2.117 323 D HA -0.078 4.562 4.640 -0.001 0.000 0.198 323 D C 2.105 178.379 176.300 -0.043 0.000 0.982 323 D CA 0.744 54.729 54.000 -0.025 0.000 0.828 323 D CB 0.037 40.819 40.800 -0.031 0.000 0.967 323 D HN 0.131 nan 8.370 nan 0.000 0.464 324 L N -1.050 120.109 121.223 -0.107 0.000 2.072 324 L HA 0.089 4.429 4.340 -0.001 0.000 0.205 324 L C 1.114 177.951 176.870 -0.055 0.000 1.079 324 L CA 0.489 55.268 54.840 -0.101 0.000 0.752 324 L CB -0.076 41.883 42.059 -0.165 0.000 0.906 324 L HN 0.185 nan 8.230 nan 0.000 0.436 325 M N -0.660 118.904 119.600 -0.060 0.000 2.365 325 M HA 0.323 4.803 4.480 -0.001 0.000 0.288 325 M C -1.724 174.777 176.300 0.336 0.000 1.152 325 M CA -0.532 54.850 55.300 0.136 0.000 0.948 325 M CB 2.306 35.040 32.600 0.223 0.000 1.729 325 M HN -0.219 nan 8.290 nan 0.000 0.487 326 K N 2.839 123.403 120.400 0.274 0.000 2.513 326 K HA 0.310 4.630 4.320 -0.001 0.000 0.251 326 K C -1.484 175.212 176.600 0.159 0.000 0.939 326 K CA -0.531 55.915 56.287 0.265 0.000 0.793 326 K CB 2.447 35.058 32.500 0.185 0.000 1.241 326 K HN 0.810 nan 8.250 nan 0.000 0.431 327 Q N 5.697 125.562 119.800 0.109 0.000 2.324 327 Q HA 0.077 4.416 4.340 -0.001 0.000 0.257 327 Q C 0.662 176.687 176.000 0.042 0.000 1.080 327 Q CA -0.277 55.554 55.803 0.047 0.000 0.907 327 Q CB 0.497 29.229 28.738 -0.009 0.000 1.274 327 Q HN 0.617 nan 8.270 nan 0.000 0.434 328 I N 2.791 123.387 120.570 0.043 0.000 2.277 328 I HA -0.088 4.081 4.170 -0.001 0.000 0.243 328 I C 0.284 176.414 176.117 0.021 0.000 1.094 328 I CA 1.453 62.775 61.300 0.035 0.000 1.393 328 I CB -0.328 37.693 38.000 0.035 0.000 1.078 328 I HN 0.523 nan 8.210 nan 0.000 0.417 329 K N 0.461 120.870 120.400 0.016 0.000 2.578 329 K HA 0.577 4.897 4.320 -0.001 0.000 0.250 329 K C -0.527 176.074 176.600 0.001 0.000 0.955 329 K CA -0.352 55.939 56.287 0.007 0.000 0.825 329 K CB 2.556 35.060 32.500 0.007 0.000 1.151 329 K HN 0.057 nan 8.250 nan 0.000 0.432 330 A N 3.603 126.419 122.820 -0.007 0.000 2.406 330 A HA 0.319 4.638 4.320 -0.001 0.000 0.243 330 A C -2.077 175.500 177.584 -0.012 0.000 1.082 330 A CA -0.878 51.151 52.037 -0.014 0.000 0.786 330 A CB -0.572 18.415 19.000 -0.022 0.000 1.029 330 A HN 0.453 nan 8.150 nan 0.000 0.495 331 P HA 0.349 nan 4.420 nan 0.000 0.261 331 P C -0.402 176.890 177.300 -0.012 0.000 1.183 331 P CA 1.014 64.106 63.100 -0.013 0.000 0.761 331 P CB 0.475 32.165 31.700 -0.017 0.000 0.785 332 A N 4.151 126.966 122.820 -0.009 0.000 2.610 332 A HA 0.665 4.984 4.320 -0.001 0.000 0.291 332 A C -2.749 174.831 177.584 -0.007 0.000 1.086 332 A CA -1.214 50.818 52.037 -0.008 0.000 0.677 332 A CB -0.274 18.721 19.000 -0.007 0.000 1.278 332 A HN 0.348 nan 8.150 nan 0.000 0.414 333 P HA 0.319 nan 4.420 nan 0.000 0.265 333 P C -0.448 176.849 177.300 -0.005 0.000 1.187 333 P CA 0.150 63.246 63.100 -0.006 0.000 0.766 333 P CB 0.111 31.808 31.700 -0.006 0.000 0.820 334 I N 3.891 124.459 120.570 -0.005 0.000 2.692 334 I HA 0.054 4.224 4.170 -0.001 0.000 0.284 334 I C -1.510 174.605 176.117 -0.003 0.000 1.159 334 I CA -1.531 59.767 61.300 -0.003 0.000 1.423 334 I CB -0.235 37.763 38.000 -0.004 0.000 1.380 334 I HN 0.313 nan 8.210 nan 0.000 0.580 335 P HA 0.187 nan 4.420 nan 0.000 0.268 335 P C -0.942 176.357 177.300 -0.002 0.000 1.205 335 P CA -0.118 62.981 63.100 -0.001 0.000 0.771 335 P CB 0.499 32.198 31.700 -0.001 0.000 0.858 336 R N 0.000 120.499 120.500 -0.002 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 -0.002 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535