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 5gal_1_B DATA FIRST_RESID 4 DATA SEQUENCE PHKSSLPEGI RPGTVLRIRG LVPPNASRFH VNLLCGEEQG SDAALHFNPR DATA SEQUENCE LDTSEVVFNS KEQGSWGREE RGPGVPFQRG QPFEVLIIAS DDGFKAVVGD DATA SEQUENCE AQYHHFRHRL PLARVRLVEV GGDVQLDSVR IF 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.319 177.300 0.032 0.000 1.155 4 P CA 0.000 63.125 63.100 0.042 0.000 0.800 4 P CB 0.000 31.733 31.700 0.055 0.000 0.726 5 H N 2.120 121.175 119.070 -0.026 0.000 3.038 5 H HA 0.432 4.988 4.556 0.001 0.000 0.338 5 H C -0.302 175.017 175.328 -0.016 0.000 1.041 5 H CA 1.074 57.107 56.048 -0.025 0.000 1.394 5 H CB 0.730 30.470 29.762 -0.037 0.000 1.357 5 H HN 0.167 nan 8.280 nan 0.000 0.600 6 K N 2.106 122.080 120.400 -0.711 0.000 2.502 6 K HA 0.488 4.808 4.320 0.001 0.000 0.257 6 K C -1.624 174.729 176.600 -0.412 0.000 0.938 6 K CA -0.757 55.329 56.287 -0.335 0.000 0.819 6 K CB 2.159 34.557 32.500 -0.170 0.000 1.333 6 K HN 0.775 nan 8.250 nan 0.000 0.434 7 S N -0.104 115.535 115.700 -0.101 0.000 2.563 7 S HA 0.369 4.839 4.470 0.001 0.000 0.279 7 S C -0.874 173.733 174.600 0.012 0.000 1.155 7 S CA -1.101 57.088 58.200 -0.019 0.000 0.928 7 S CB 1.356 64.634 63.200 0.130 0.000 1.107 7 S HN 0.378 nan 8.310 nan 0.000 0.462 8 S N 1.753 117.451 115.700 -0.003 0.000 2.600 8 S HA 0.492 4.962 4.470 0.001 0.000 0.265 8 S C -0.177 174.430 174.600 0.012 0.000 1.325 8 S CA -0.666 57.537 58.200 0.004 0.000 1.002 8 S CB 0.025 63.224 63.200 -0.002 0.000 0.921 8 S HN 0.644 nan 8.310 nan 0.000 0.554 9 L N 2.476 123.709 121.223 0.015 0.000 2.356 9 L HA 0.306 4.646 4.340 0.001 0.000 0.264 9 L C -1.866 175.013 176.870 0.016 0.000 1.029 9 L CA -1.708 53.143 54.840 0.018 0.000 0.897 9 L CB 1.075 43.153 42.059 0.032 0.000 1.256 9 L HN 0.437 nan 8.230 nan 0.000 0.444 10 P HA -0.240 nan 4.420 nan 0.000 0.216 10 P C 0.980 178.288 177.300 0.013 0.000 1.167 10 P CA 1.234 64.339 63.100 0.008 0.000 0.914 10 P CB 0.410 32.112 31.700 0.004 0.000 0.793 11 E N -1.046 119.164 120.200 0.017 0.000 2.437 11 E HA 0.290 4.640 4.350 0.001 0.000 0.189 11 E C 0.888 177.503 176.600 0.026 0.000 1.054 11 E CA 0.319 56.731 56.400 0.020 0.000 0.874 11 E CB -0.686 29.028 29.700 0.023 0.000 1.011 11 E HN 0.228 nan 8.360 nan 0.000 0.474 12 G N 0.650 109.467 108.800 0.028 0.000 2.698 12 G HA2 -0.287 3.673 3.960 0.001 0.000 0.233 12 G HA3 -0.287 3.673 3.960 0.001 0.000 0.233 12 G C -0.031 174.900 174.900 0.051 0.000 1.352 12 G CA -0.168 44.955 45.100 0.037 0.000 0.879 12 G HN 0.484 nan 8.290 nan 0.000 0.567 13 I N -1.591 119.019 120.570 0.066 0.000 2.646 13 I HA 0.996 5.167 4.170 0.001 0.000 0.299 13 I C 0.002 176.161 176.117 0.070 0.000 1.036 13 I CA -1.337 60.017 61.300 0.091 0.000 1.074 13 I CB 2.261 40.352 38.000 0.150 0.000 1.258 13 I HN 1.104 nan 8.210 nan 0.000 0.430 14 R N 2.537 123.078 120.500 0.070 0.000 2.734 14 R HA 0.563 4.903 4.340 0.001 0.000 0.271 14 R C -3.167 173.165 176.300 0.053 0.000 1.021 14 R CA -2.071 54.052 56.100 0.039 0.000 0.893 14 R CB 0.450 30.768 30.300 0.030 0.000 1.244 14 R HN 0.277 nan 8.270 nan 0.000 0.464 15 P HA -0.023 nan 4.420 nan 0.000 0.256 15 P C 0.546 177.882 177.300 0.061 0.000 1.173 15 P CA 1.853 64.984 63.100 0.051 0.000 0.768 15 P CB 0.122 31.845 31.700 0.038 0.000 0.758 16 G N 1.707 110.554 108.800 0.078 0.000 2.229 16 G HA2 -0.165 3.796 3.960 0.001 0.000 0.189 16 G HA3 -0.165 3.796 3.960 0.001 0.000 0.189 16 G C 0.209 175.171 174.900 0.104 0.000 1.000 16 G CA -0.368 44.780 45.100 0.080 0.000 0.663 16 G HN 0.528 nan 8.290 nan 0.000 0.493 17 T N 1.553 116.178 114.554 0.119 0.000 2.794 17 T HA 0.541 4.892 4.350 0.001 0.000 0.296 17 T C 0.156 174.955 174.700 0.166 0.000 0.949 17 T CA -0.001 62.182 62.100 0.138 0.000 1.101 17 T CB 2.148 71.097 68.868 0.136 0.000 0.905 17 T HN 0.425 nan 8.240 nan 0.000 0.516 18 V N 5.007 125.030 119.914 0.183 0.000 2.555 18 V HA 0.493 4.613 4.120 0.001 0.000 0.302 18 V C -0.328 175.877 176.094 0.184 0.000 1.038 18 V CA -0.892 61.528 62.300 0.199 0.000 0.887 18 V CB 1.812 33.773 31.823 0.230 0.000 0.991 18 V HN 0.653 nan 8.190 nan 0.000 0.434 19 L N 5.025 126.333 121.223 0.142 0.000 2.305 19 L HA 0.597 4.937 4.340 0.001 0.000 0.284 19 L C 0.065 177.000 176.870 0.109 0.000 1.013 19 L CA -0.028 54.862 54.840 0.084 0.000 0.819 19 L CB 1.339 43.424 42.059 0.043 0.000 1.227 19 L HN 0.568 nan 8.230 nan 0.000 0.417 20 R N 4.997 125.561 120.500 0.106 0.000 2.360 20 R HA 0.611 4.952 4.340 0.001 0.000 0.318 20 R C -1.362 174.982 176.300 0.074 0.000 0.950 20 R CA -0.542 55.641 56.100 0.138 0.000 0.837 20 R CB 0.798 31.246 30.300 0.247 0.000 1.165 20 R HN 0.575 nan 8.270 nan 0.000 0.458 21 I N 4.817 125.449 120.570 0.103 0.000 2.362 21 I HA 0.418 4.588 4.170 0.001 0.000 0.289 21 I C 0.071 176.234 176.117 0.077 0.000 0.994 21 I CA -0.593 60.761 61.300 0.089 0.000 1.158 21 I CB 1.615 39.722 38.000 0.179 0.000 1.315 21 I HN 0.382 nan 8.210 nan 0.000 0.451 22 R N 4.544 124.987 120.500 -0.095 0.000 2.562 22 R HA 0.850 5.191 4.340 0.001 0.000 0.298 22 R C -0.113 175.881 176.300 -0.510 0.000 0.961 22 R CA -0.766 55.168 56.100 -0.277 0.000 0.881 22 R CB 2.304 32.503 30.300 -0.168 0.000 1.159 22 R HN 0.861 nan 8.270 nan 0.000 0.450 23 G N 1.438 109.616 108.800 -1.036 0.000 2.570 23 G HA2 0.491 4.451 3.960 0.001 0.000 0.310 23 G HA3 0.491 4.451 3.960 0.001 0.000 0.310 23 G C -2.124 172.229 174.900 -0.913 0.000 1.266 23 G CA -0.619 43.930 45.100 -0.917 0.000 0.825 23 G HN 0.421 nan 8.290 nan 0.000 0.483 24 L N 0.102 121.068 121.223 -0.428 0.000 2.493 24 L HA 0.693 5.033 4.340 0.001 0.000 0.265 24 L C -0.913 175.980 176.870 0.039 0.000 0.954 24 L CA -0.823 53.945 54.840 -0.121 0.000 0.844 24 L CB 2.269 44.264 42.059 -0.106 0.000 1.302 24 L HN 0.428 nan 8.230 nan 0.000 0.405 25 V N 5.940 125.959 119.914 0.175 0.000 2.405 25 V HA 0.277 4.397 4.120 0.001 0.000 0.264 25 V C -1.966 174.151 176.094 0.038 0.000 1.048 25 V CA -1.384 60.967 62.300 0.085 0.000 0.966 25 V CB 0.469 32.396 31.823 0.174 0.000 1.015 25 V HN 0.662 nan 8.190 nan 0.000 0.477 26 P HA 0.087 nan 4.420 nan 0.000 0.264 26 P C -1.934 175.375 177.300 0.014 0.000 1.183 26 P CA -0.957 62.140 63.100 -0.005 0.000 0.763 26 P CB 0.071 31.759 31.700 -0.020 0.000 0.807 27 P HA -0.238 nan 4.420 nan 0.000 0.219 27 P C 0.710 178.021 177.300 0.018 0.000 1.153 27 P CA 1.784 64.895 63.100 0.018 0.000 0.865 27 P CB -0.248 31.458 31.700 0.011 0.000 0.788 28 N N -1.818 116.889 118.700 0.012 0.000 2.328 28 N HA 0.184 4.924 4.740 0.001 0.000 0.247 28 N C -0.258 175.261 175.510 0.014 0.000 1.165 28 N CA -0.444 52.613 53.050 0.012 0.000 0.873 28 N CB -0.290 38.202 38.487 0.007 0.000 1.125 28 N HN -0.132 nan 8.380 nan 0.000 0.513 29 A N 0.111 122.943 122.820 0.020 0.000 2.498 29 A HA 0.333 4.653 4.320 0.001 0.000 0.239 29 A C 1.231 178.829 177.584 0.024 0.000 1.068 29 A CA 0.195 52.248 52.037 0.026 0.000 0.766 29 A CB 0.394 19.418 19.000 0.040 0.000 1.003 29 A HN 0.483 nan 8.150 nan 0.000 0.497 30 S N 1.932 117.643 115.700 0.020 0.000 2.506 30 S HA 0.261 4.732 4.470 0.001 0.000 0.230 30 S C 0.667 175.257 174.600 -0.017 0.000 1.066 30 S CA 0.713 58.914 58.200 0.001 0.000 0.940 30 S CB -0.049 63.149 63.200 -0.002 0.000 0.818 30 S HN 1.175 nan 8.310 nan 0.000 0.518 31 R N -0.912 119.590 120.500 0.005 0.000 2.829 31 R HA 0.494 4.834 4.340 0.001 0.000 0.283 31 R C -1.590 174.751 176.300 0.069 0.000 1.013 31 R CA -0.828 55.241 56.100 -0.052 0.000 0.848 31 R CB 0.012 30.236 30.300 -0.126 0.000 1.291 31 R HN 0.440 nan 8.270 nan 0.000 0.496 32 F N -1.356 118.462 119.950 -0.219 0.000 2.779 32 F HA 0.721 5.248 4.527 0.001 0.000 0.316 32 F C -1.494 174.183 175.800 -0.204 0.000 1.164 32 F CA -0.919 56.975 58.000 -0.176 0.000 0.924 32 F CB 1.662 40.516 39.000 -0.243 0.000 1.348 32 F HN 0.891 nan 8.300 nan 0.000 0.467 33 H N -0.913 118.135 119.070 -0.036 0.000 3.017 33 H HA 0.801 5.357 4.556 0.001 0.000 0.346 33 H C -2.299 173.036 175.328 0.012 0.000 1.286 33 H CA -1.208 54.703 56.048 -0.229 0.000 1.120 33 H CB 1.394 31.044 29.762 -0.186 0.000 1.860 33 H HN 0.758 nan 8.280 nan 0.000 0.542 34 V N 2.295 122.185 119.914 -0.039 0.000 2.577 34 V HA 0.302 4.423 4.120 0.001 0.000 0.303 34 V C -0.749 175.403 176.094 0.097 0.000 1.042 34 V CA -0.832 61.484 62.300 0.026 0.000 0.872 34 V CB 1.513 33.400 31.823 0.106 0.000 0.998 34 V HN 0.696 nan 8.190 nan 0.000 0.423 35 N N 3.987 122.774 118.700 0.144 0.000 2.284 35 N HA 0.646 5.386 4.740 0.001 0.000 0.300 35 N C -1.065 174.479 175.510 0.055 0.000 1.047 35 N CA -0.495 52.651 53.050 0.159 0.000 0.821 35 N CB 2.658 41.307 38.487 0.271 0.000 1.337 35 N HN 0.552 nan 8.380 nan 0.000 0.482 36 L N 2.803 124.025 121.223 -0.001 0.000 2.283 36 L HA 0.472 4.813 4.340 0.001 0.000 0.281 36 L C -0.286 176.598 176.870 0.025 0.000 1.033 36 L CA -0.527 54.297 54.840 -0.026 0.000 0.848 36 L CB 0.422 42.398 42.059 -0.139 0.000 1.226 36 L HN 0.247 nan 8.230 nan 0.000 0.429 37 L N 1.815 123.059 121.223 0.035 0.000 2.375 37 L HA 0.362 4.703 4.340 0.001 0.000 0.268 37 L C 0.619 177.509 176.870 0.032 0.000 1.058 37 L CA -0.638 54.221 54.840 0.032 0.000 0.803 37 L CB 1.912 43.987 42.059 0.027 0.000 1.212 37 L HN 0.668 nan 8.230 nan 0.000 0.451 38 C N 0.323 119.639 119.300 0.025 0.000 2.906 38 C HA 0.483 4.944 4.460 0.001 0.000 0.274 38 C C 0.951 175.950 174.990 0.014 0.000 1.257 38 C CA -0.399 58.635 59.018 0.026 0.000 1.695 38 C CB -0.910 26.847 27.740 0.028 0.000 1.958 38 C HN 0.888 nan 8.230 nan 0.000 0.619 39 G N -0.069 108.735 108.800 0.007 0.000 2.660 39 G HA2 0.458 4.418 3.960 0.001 0.000 0.290 39 G HA3 0.458 4.418 3.960 0.001 0.000 0.290 39 G C -0.339 174.560 174.900 -0.001 0.000 1.432 39 G CA -0.254 44.846 45.100 0.001 0.000 0.807 39 G HN 0.241 nan 8.290 nan 0.000 0.485 40 E N -0.342 119.856 120.200 -0.004 0.000 2.474 40 E HA 0.059 4.409 4.350 0.001 0.000 0.194 40 E C -0.161 176.433 176.600 -0.009 0.000 1.041 40 E CA 0.101 56.497 56.400 -0.007 0.000 0.874 40 E CB 0.520 30.214 29.700 -0.009 0.000 0.914 40 E HN 0.535 nan 8.360 nan 0.000 0.498 41 E N 1.802 121.995 120.200 -0.012 0.000 2.392 41 E HA 0.030 4.380 4.350 0.001 0.000 0.264 41 E C -0.264 176.325 176.600 -0.019 0.000 1.024 41 E CA 0.054 56.445 56.400 -0.015 0.000 0.903 41 E CB 0.457 30.146 29.700 -0.018 0.000 0.963 41 E HN 0.008 nan 8.360 nan 0.000 0.432 42 Q N 0.834 120.623 119.800 -0.019 0.000 2.361 42 Q HA 0.244 4.584 4.340 0.001 0.000 0.276 42 Q C 0.407 176.385 176.000 -0.036 0.000 1.022 42 Q CA 0.978 56.768 55.803 -0.021 0.000 0.898 42 Q CB 0.444 29.172 28.738 -0.017 0.000 1.246 42 Q HN 0.785 nan 8.270 nan 0.000 0.410 43 G N 2.298 111.068 108.800 -0.050 0.000 2.351 43 G HA2 -0.233 3.728 3.960 0.001 0.000 0.297 43 G HA3 -0.233 3.728 3.960 0.001 0.000 0.297 43 G C -0.254 174.592 174.900 -0.091 0.000 1.054 43 G CA 0.298 45.347 45.100 -0.085 0.000 1.123 43 G HN 0.472 nan 8.290 nan 0.000 0.512 44 S N -0.374 115.279 115.700 -0.079 0.000 2.713 44 S HA 0.530 5.000 4.470 0.001 0.000 0.283 44 S C 0.260 174.805 174.600 -0.091 0.000 1.161 44 S CA -0.721 57.440 58.200 -0.066 0.000 0.999 44 S CB 0.874 64.054 63.200 -0.034 0.000 1.039 44 S HN 0.394 nan 8.310 nan 0.000 0.548 45 D N 1.812 122.173 120.400 -0.065 0.000 2.455 45 D HA 0.371 5.011 4.640 0.001 0.000 0.241 45 D C -0.301 175.979 176.300 -0.034 0.000 1.138 45 D CA 0.326 54.289 54.000 -0.061 0.000 0.877 45 D CB 0.661 41.450 40.800 -0.018 0.000 1.187 45 D HN 0.511 nan 8.370 nan 0.000 0.451 46 A N 1.820 124.617 122.820 -0.038 0.000 2.256 46 A HA 0.554 4.874 4.320 0.001 0.000 0.317 46 A C 1.013 178.656 177.584 0.097 0.000 1.318 46 A CA -0.431 51.621 52.037 0.025 0.000 0.894 46 A CB 1.062 20.077 19.000 0.026 0.000 1.165 46 A HN 0.527 nan 8.150 nan 0.000 0.525 47 A N 2.430 125.321 122.820 0.118 0.000 2.019 47 A HA 0.289 4.609 4.320 0.001 0.000 0.219 47 A C 0.602 178.320 177.584 0.223 0.000 1.164 47 A CA 1.477 53.645 52.037 0.218 0.000 0.644 47 A CB -0.215 18.939 19.000 0.258 0.000 0.805 47 A HN 1.409 nan 8.150 nan 0.000 0.449 48 L N -1.892 119.357 121.223 0.044 0.000 2.526 48 L HA 0.534 4.874 4.340 0.001 0.000 0.263 48 L C -1.406 175.451 176.870 -0.020 0.000 0.943 48 L CA -0.533 54.219 54.840 -0.145 0.000 0.859 48 L CB 1.986 43.757 42.059 -0.481 0.000 1.313 48 L HN 0.302 nan 8.230 nan 0.000 0.406 49 H N 4.552 123.577 119.070 -0.075 0.000 2.800 49 H HA 0.539 5.095 4.556 0.001 0.000 0.322 49 H C -2.055 173.228 175.328 -0.075 0.000 0.979 49 H CA -0.467 55.605 56.048 0.039 0.000 1.277 49 H CB 1.029 30.943 29.762 0.254 0.000 1.484 49 H HN 0.503 nan 8.280 nan 0.000 0.512 50 F N 5.450 124.998 119.950 -0.669 0.000 2.411 50 F HA 0.375 4.902 4.527 0.000 0.000 0.352 50 F C -0.820 174.466 175.800 -0.857 0.000 1.123 50 F CA -0.722 56.777 58.000 -0.836 0.000 1.044 50 F CB 0.869 39.486 39.000 -0.639 0.000 1.135 50 F HN 0.718 nan 8.300 nan 0.000 0.461 51 N N 7.851 125.771 118.700 -1.299 0.000 2.762 51 N HA 0.329 5.070 4.740 0.001 0.000 0.252 51 N C -2.986 171.907 175.510 -1.029 0.000 1.269 51 N CA -1.796 50.618 53.050 -1.061 0.000 0.799 51 N CB 1.213 39.269 38.487 -0.719 0.000 1.173 51 N HN 0.189 nan 8.380 nan 0.000 0.516 52 P HA 0.074 nan 4.420 nan 0.000 0.267 52 P C -0.916 175.960 177.300 -0.707 0.000 1.209 52 P CA 0.256 62.706 63.100 -1.084 0.000 0.763 52 P CB 0.409 31.098 31.700 -1.684 0.000 0.816 53 R N 3.679 123.941 120.500 -0.396 0.000 2.335 53 R HA 0.240 4.580 4.340 0.001 0.000 0.302 53 R C 0.977 177.191 176.300 -0.143 0.000 1.147 53 R CA -0.655 55.299 56.100 -0.243 0.000 1.111 53 R CB 0.465 30.652 30.300 -0.189 0.000 1.122 53 R HN 0.388 nan 8.270 nan 0.000 0.557 54 L N 1.962 123.117 121.223 -0.112 0.000 2.265 54 L HA -0.196 4.145 4.340 0.001 0.000 0.215 54 L C 1.647 178.502 176.870 -0.025 0.000 1.117 54 L CA 1.779 56.597 54.840 -0.038 0.000 0.782 54 L CB -0.779 41.281 42.059 0.001 0.000 0.914 54 L HN 0.611 nan 8.230 nan 0.000 0.441 55 D N -1.417 118.960 120.400 -0.038 0.000 2.201 55 D HA -0.128 4.512 4.640 0.001 0.000 0.209 55 D C 1.685 177.968 176.300 -0.030 0.000 0.961 55 D CA 1.371 55.354 54.000 -0.027 0.000 0.861 55 D CB -0.607 40.177 40.800 -0.027 0.000 0.997 55 D HN 0.300 nan 8.370 nan 0.000 0.486 56 T N -3.017 111.510 114.554 -0.044 0.000 3.144 56 T HA 0.208 4.558 4.350 0.001 0.000 0.249 56 T C 0.477 175.158 174.700 -0.032 0.000 1.089 56 T CA 0.046 62.122 62.100 -0.039 0.000 0.989 56 T CB -0.597 68.240 68.868 -0.052 0.000 0.992 56 T HN 0.018 nan 8.240 nan 0.000 0.540 57 S N 2.168 117.850 115.700 -0.030 0.000 3.524 57 S HA -0.140 4.330 4.470 0.001 0.000 0.377 57 S C -0.028 174.566 174.600 -0.009 0.000 0.949 57 S CA 1.003 59.195 58.200 -0.013 0.000 1.264 57 S CB -1.551 61.650 63.200 0.001 0.000 0.918 57 S HN 1.034 nan 8.310 nan 0.000 0.517 58 E N -1.654 118.526 120.200 -0.033 0.000 2.407 58 E HA 0.597 4.947 4.350 0.001 0.000 0.279 58 E C -1.480 175.077 176.600 -0.071 0.000 1.012 58 E CA -1.132 55.256 56.400 -0.020 0.000 0.800 58 E CB 1.578 31.263 29.700 -0.024 0.000 1.276 58 E HN 0.059 nan 8.360 nan 0.000 0.452 59 V N 2.040 121.946 119.914 -0.013 0.000 2.349 59 V HA 0.276 4.396 4.120 0.001 0.000 0.284 59 V C -0.351 175.716 176.094 -0.045 0.000 1.014 59 V CA -0.736 61.494 62.300 -0.118 0.000 0.826 59 V CB 1.359 33.206 31.823 0.040 0.000 1.009 59 V HN 0.547 nan 8.190 nan 0.000 0.431 60 V N 5.679 125.472 119.914 -0.201 0.000 2.465 60 V HA 0.509 4.629 4.120 0.001 0.000 0.279 60 V C -0.365 175.670 176.094 -0.098 0.000 1.045 60 V CA -0.333 61.933 62.300 -0.057 0.000 0.938 60 V CB 1.292 33.057 31.823 -0.096 0.000 0.986 60 V HN 0.603 nan 8.190 nan 0.000 0.467 61 F N 3.473 123.454 119.950 0.050 0.000 2.492 61 F HA 0.695 5.222 4.527 0.000 0.000 0.327 61 F C 0.413 176.375 175.800 0.269 0.000 1.079 61 F CA -0.424 57.653 58.000 0.127 0.000 0.967 61 F CB 1.796 40.978 39.000 0.304 0.000 1.169 61 F HN 0.489 nan 8.300 nan 0.000 0.472 62 N N -0.190 118.757 118.700 0.411 0.000 3.185 62 N HA 0.319 5.059 4.740 0.001 0.000 0.238 62 N C -1.734 174.096 175.510 0.533 0.000 1.451 62 N CA -0.422 52.951 53.050 0.539 0.000 0.888 62 N CB 2.163 40.897 38.487 0.412 0.000 1.413 62 N HN 0.477 nan 8.380 nan 0.000 0.511 63 S N -0.042 115.998 115.700 0.567 0.000 2.638 63 S HA 0.667 5.137 4.470 0.001 0.000 0.302 63 S C -1.385 173.389 174.600 0.290 0.000 1.096 63 S CA -0.606 57.846 58.200 0.419 0.000 0.953 63 S CB 0.893 64.341 63.200 0.413 0.000 1.107 63 S HN 0.434 nan 8.310 nan 0.000 0.503 64 K N 2.414 122.842 120.400 0.047 0.000 2.601 64 K HA 0.390 4.711 4.320 0.001 0.000 0.249 64 K C -1.540 174.981 176.600 -0.132 0.000 0.966 64 K CA -0.299 55.845 56.287 -0.237 0.000 0.827 64 K CB 1.376 33.448 32.500 -0.713 0.000 1.178 64 K HN 0.734 nan 8.250 nan 0.000 0.437 65 E N 2.535 122.681 120.200 -0.091 0.000 2.343 65 E HA 0.118 4.468 4.350 0.001 0.000 0.270 65 E C -0.728 175.834 176.600 -0.063 0.000 0.895 65 E CA -0.312 56.060 56.400 -0.047 0.000 0.767 65 E CB 1.571 31.279 29.700 0.013 0.000 1.248 65 E HN 0.528 nan 8.360 nan 0.000 0.440 66 Q N 1.618 121.388 119.800 -0.050 0.000 2.374 66 Q HA -0.311 4.030 4.340 0.001 0.000 0.281 66 Q C 0.603 176.560 176.000 -0.071 0.000 1.154 66 Q CA 1.950 57.725 55.803 -0.047 0.000 0.926 66 Q CB -1.505 27.218 28.738 -0.024 0.000 1.308 66 Q HN 1.019 nan 8.270 nan 0.000 0.520 67 G N -2.927 105.802 108.800 -0.119 0.000 2.234 67 G HA2 -0.294 3.666 3.960 0.001 0.000 0.235 67 G HA3 -0.294 3.666 3.960 0.001 0.000 0.235 67 G C 0.045 174.821 174.900 -0.207 0.000 0.997 67 G CA 0.335 45.341 45.100 -0.156 0.000 0.623 67 G HN 1.181 nan 8.290 nan 0.000 0.514 68 S N -0.512 115.090 115.700 -0.164 0.000 2.537 68 S HA 0.718 5.189 4.470 0.001 0.000 0.301 68 S C -0.016 174.506 174.600 -0.129 0.000 1.092 68 S CA -0.818 57.304 58.200 -0.130 0.000 1.048 68 S CB 1.746 64.938 63.200 -0.013 0.000 1.053 68 S HN 0.422 nan 8.310 nan 0.000 0.501 69 W N 0.911 122.207 121.300 -0.007 0.000 1.975 69 W HA 0.522 5.182 4.660 0.000 0.000 0.359 69 W C 1.131 177.671 176.519 0.036 0.000 1.363 69 W CA 0.423 57.769 57.345 0.001 0.000 1.376 69 W CB 0.313 29.760 29.460 -0.021 0.000 1.231 69 W HN 1.043 nan 8.180 nan 0.000 0.641 70 G N -0.403 108.640 108.800 0.404 0.000 3.222 70 G HA2 0.401 4.362 3.960 0.001 0.000 0.263 70 G HA3 0.401 4.362 3.960 0.001 0.000 0.263 70 G C -1.442 173.591 174.900 0.221 0.000 1.312 70 G CA -1.237 44.018 45.100 0.259 0.000 0.934 70 G HN 0.402 nan 8.290 nan 0.000 0.577 71 R N 1.252 121.858 120.500 0.177 0.000 2.343 71 R HA 0.165 4.506 4.340 0.001 0.000 0.326 71 R C 0.410 176.820 176.300 0.184 0.000 1.055 71 R CA 0.009 56.193 56.100 0.139 0.000 0.961 71 R CB -0.002 30.354 30.300 0.093 0.000 0.978 71 R HN 0.662 nan 8.270 nan 0.000 0.443 72 E N 3.836 124.131 120.200 0.157 0.000 2.349 72 E HA 0.125 4.476 4.350 0.001 0.000 0.265 72 E C -1.006 175.701 176.600 0.179 0.000 1.064 72 E CA -0.473 56.042 56.400 0.192 0.000 0.886 72 E CB 1.271 31.030 29.700 0.098 0.000 1.036 72 E HN 0.556 nan 8.360 nan 0.000 0.413 73 E N 1.656 122.012 120.200 0.260 0.000 2.256 73 E HA 0.453 4.804 4.350 0.001 0.000 0.267 73 E C -0.833 175.855 176.600 0.147 0.000 0.892 73 E CA -0.936 55.572 56.400 0.179 0.000 0.775 73 E CB 2.320 32.159 29.700 0.232 0.000 1.207 73 E HN 0.334 nan 8.360 nan 0.000 0.420 74 R N 0.416 120.930 120.500 0.022 0.000 2.637 74 R HA 0.486 4.827 4.340 0.001 0.000 0.291 74 R C -0.110 176.117 176.300 -0.123 0.000 0.963 74 R CA -0.450 55.671 56.100 0.034 0.000 0.901 74 R CB 1.830 32.151 30.300 0.037 0.000 1.160 74 R HN 0.652 nan 8.270 nan 0.000 0.457 75 G N 1.983 110.784 108.800 0.002 0.000 2.562 75 G HA2 0.332 4.292 3.960 0.001 0.000 0.275 75 G HA3 0.332 4.292 3.960 0.001 0.000 0.275 75 G C -2.249 172.642 174.900 -0.016 0.000 1.196 75 G CA -1.100 43.883 45.100 -0.195 0.000 0.908 75 G HN 0.416 nan 8.290 nan 0.000 0.524 76 P HA 0.393 nan 4.420 nan 0.000 0.283 76 P C 0.522 177.930 177.300 0.179 0.000 1.412 76 P CA 0.639 63.764 63.100 0.042 0.000 0.912 76 P CB 0.525 32.222 31.700 -0.005 0.000 1.132 77 G N 2.285 111.184 108.800 0.165 0.000 2.796 77 G HA2 -0.109 3.852 3.960 0.001 0.000 0.571 77 G HA3 -0.109 3.852 3.960 0.001 0.000 0.571 77 G C -1.216 173.804 174.900 0.199 0.000 1.370 77 G CA -0.646 44.547 45.100 0.157 0.000 0.856 77 G HN 0.403 nan 8.290 nan 0.000 0.538 78 V N 1.893 121.866 119.914 0.099 0.000 2.326 78 V HA 0.496 4.616 4.120 0.001 0.000 0.281 78 V C -1.233 174.824 176.094 -0.063 0.000 1.015 78 V CA -0.407 61.922 62.300 0.049 0.000 0.823 78 V CB 1.801 33.662 31.823 0.064 0.000 1.009 78 V HN 0.747 nan 8.190 nan 0.000 0.436 79 P HA 0.292 nan 4.420 nan 0.000 0.243 79 P C -0.680 176.137 177.300 -0.806 0.000 1.668 79 P CA 0.085 62.886 63.100 -0.499 0.000 0.898 79 P CB -0.300 31.030 31.700 -0.616 0.000 1.637 80 F N -0.358 119.547 119.950 -0.075 0.000 2.563 80 F HA 0.592 5.119 4.527 0.000 0.000 0.316 80 F C 0.367 176.171 175.800 0.007 0.000 1.076 80 F CA -0.945 57.034 58.000 -0.034 0.000 0.921 80 F CB 2.211 41.162 39.000 -0.082 0.000 1.209 80 F HN -0.271 nan 8.300 nan 0.000 0.462 81 Q N 2.020 121.958 119.800 0.229 0.000 2.323 81 Q HA 0.446 4.786 4.340 0.001 0.000 0.271 81 Q C -0.737 175.353 176.000 0.150 0.000 1.048 81 Q CA -0.693 55.197 55.803 0.144 0.000 0.792 81 Q CB 1.691 30.487 28.738 0.096 0.000 1.280 81 Q HN 0.551 nan 8.270 nan 0.000 0.441 82 R N 1.451 122.015 120.500 0.107 0.000 2.640 82 R HA 0.284 4.624 4.340 0.001 0.000 0.270 82 R C 0.799 177.143 176.300 0.073 0.000 1.024 82 R CA 1.436 57.587 56.100 0.085 0.000 1.085 82 R CB 0.174 30.508 30.300 0.056 0.000 0.963 82 R HN 1.024 nan 8.270 nan 0.000 0.426 83 G N 1.400 110.237 108.800 0.063 0.000 2.196 83 G HA2 -0.266 3.695 3.960 0.001 0.000 0.268 83 G HA3 -0.266 3.695 3.960 0.001 0.000 0.268 83 G C -0.023 174.910 174.900 0.056 0.000 0.975 83 G CA 0.188 45.316 45.100 0.046 0.000 0.648 83 G HN 0.466 nan 8.290 nan 0.000 0.538 84 Q N 0.546 120.402 119.800 0.094 0.000 2.245 84 Q HA 0.514 4.854 4.340 0.001 0.000 0.256 84 Q C -2.323 173.767 176.000 0.150 0.000 0.942 84 Q CA -1.908 53.959 55.803 0.106 0.000 0.896 84 Q CB 2.436 31.246 28.738 0.121 0.000 1.272 84 Q HN 0.326 nan 8.270 nan 0.000 0.442 85 P HA 0.401 nan 4.420 nan 0.000 0.281 85 P C -1.004 176.375 177.300 0.132 0.000 1.249 85 P CA -0.291 62.822 63.100 0.021 0.000 0.810 85 P CB 0.666 32.337 31.700 -0.048 0.000 1.008 86 F N -2.006 117.991 119.950 0.079 0.000 2.664 86 F HA 0.757 5.285 4.527 0.001 0.000 0.317 86 F C -1.233 174.627 175.800 0.101 0.000 1.108 86 F CA -1.288 56.784 58.000 0.120 0.000 0.957 86 F CB 1.731 40.914 39.000 0.305 0.000 1.365 86 F HN 0.248 nan 8.300 nan 0.000 0.475 87 E N 1.665 122.101 120.200 0.393 0.000 2.274 87 E HA 0.553 4.903 4.350 0.001 0.000 0.269 87 E C -2.194 174.624 176.600 0.364 0.000 0.891 87 E CA -0.589 55.971 56.400 0.267 0.000 0.784 87 E CB 2.810 32.576 29.700 0.110 0.000 1.225 87 E HN 0.663 nan 8.360 nan 0.000 0.412 88 V N 5.519 125.672 119.914 0.398 0.000 2.555 88 V HA 0.471 4.592 4.120 0.001 0.000 0.302 88 V C -0.185 176.010 176.094 0.167 0.000 1.038 88 V CA -0.640 61.830 62.300 0.283 0.000 0.887 88 V CB 1.746 33.777 31.823 0.346 0.000 0.991 88 V HN 0.613 nan 8.190 nan 0.000 0.434 89 L N 5.854 127.145 121.223 0.113 0.000 2.313 89 L HA 0.616 4.956 4.340 0.001 0.000 0.283 89 L C -0.784 176.125 176.870 0.065 0.000 1.013 89 L CA -0.439 54.462 54.840 0.102 0.000 0.816 89 L CB 1.903 44.025 42.059 0.106 0.000 1.236 89 L HN 0.488 nan 8.230 nan 0.000 0.419 90 I N 5.060 125.667 120.570 0.062 0.000 2.390 90 I HA 0.372 4.542 4.170 0.001 0.000 0.283 90 I C -0.472 175.736 176.117 0.153 0.000 1.016 90 I CA -0.280 61.051 61.300 0.052 0.000 1.151 90 I CB 1.479 39.451 38.000 -0.047 0.000 1.293 90 I HN 0.428 nan 8.210 nan 0.000 0.458 91 I N 5.757 126.441 120.570 0.189 0.000 2.339 91 I HA 0.469 4.639 4.170 0.001 0.000 0.290 91 I C 0.524 176.793 176.117 0.254 0.000 0.994 91 I CA -0.475 60.947 61.300 0.202 0.000 1.191 91 I CB 1.672 39.758 38.000 0.143 0.000 1.343 91 I HN 0.548 nan 8.210 nan 0.000 0.458 92 A N 5.333 128.315 122.820 0.270 0.000 2.309 92 A HA 0.613 4.933 4.320 0.001 0.000 0.290 92 A C 0.281 177.916 177.584 0.084 0.000 1.206 92 A CA -0.269 51.866 52.037 0.163 0.000 0.850 92 A CB 0.281 19.413 19.000 0.220 0.000 1.118 92 A HN 0.771 nan 8.150 nan 0.000 0.523 93 S N 1.170 116.888 115.700 0.030 0.000 2.689 93 S HA 0.481 4.951 4.470 0.001 0.000 0.306 93 S C 0.371 175.026 174.600 0.092 0.000 1.104 93 S CA -0.089 58.148 58.200 0.061 0.000 0.973 93 S CB 1.184 64.428 63.200 0.075 0.000 1.121 93 S HN 0.612 nan 8.310 nan 0.000 0.523 94 D N 0.346 120.790 120.400 0.073 0.000 2.271 94 D HA -0.147 4.493 4.640 0.001 0.000 0.207 94 D C 0.813 177.192 176.300 0.132 0.000 0.983 94 D CA 1.820 55.867 54.000 0.077 0.000 0.878 94 D CB -0.539 40.287 40.800 0.043 0.000 0.920 94 D HN 0.842 nan 8.370 nan 0.000 0.479 95 D N -1.684 118.773 120.400 0.095 0.000 2.500 95 D HA 0.344 4.984 4.640 0.001 0.000 0.217 95 D C 0.793 176.931 176.300 -0.271 0.000 1.159 95 D CA -0.094 53.945 54.000 0.065 0.000 0.828 95 D CB 0.813 41.638 40.800 0.041 0.000 1.039 95 D HN 0.251 nan 8.370 nan 0.000 0.512 96 G N -0.989 107.341 108.800 -0.784 0.000 2.315 96 G HA2 0.360 4.320 3.960 0.001 0.000 0.294 96 G HA3 0.360 4.320 3.960 0.001 0.000 0.294 96 G C -1.906 172.369 174.900 -1.042 0.000 1.300 96 G CA -1.167 43.089 45.100 -1.407 0.000 0.843 96 G HN 0.001 nan 8.290 nan 0.000 0.527 97 F N 0.693 120.363 119.950 -0.466 0.000 2.436 97 F HA 0.676 5.203 4.527 0.000 0.000 0.340 97 F C 0.605 176.257 175.800 -0.245 0.000 1.113 97 F CA -0.588 57.311 58.000 -0.169 0.000 1.022 97 F CB 2.316 41.325 39.000 0.015 0.000 1.128 97 F HN 0.130 nan 8.300 nan 0.000 0.466 98 K N 2.012 122.469 120.400 0.094 0.000 2.185 98 K HA 0.747 5.067 4.320 0.001 0.000 0.269 98 K C -0.739 175.954 176.600 0.154 0.000 0.987 98 K CA -0.462 55.891 56.287 0.109 0.000 0.865 98 K CB 1.511 34.101 32.500 0.151 0.000 1.090 98 K HN 0.678 nan 8.250 nan 0.000 0.450 99 A N 2.940 125.876 122.820 0.193 0.000 2.273 99 A HA 0.513 4.833 4.320 0.001 0.000 0.315 99 A C -0.913 176.810 177.584 0.232 0.000 1.256 99 A CA -0.663 51.484 52.037 0.183 0.000 0.851 99 A CB 0.667 19.863 19.000 0.326 0.000 1.172 99 A HN 0.457 nan 8.150 nan 0.000 0.508 100 V N 3.252 123.256 119.914 0.149 0.000 2.459 100 V HA 0.450 4.570 4.120 0.001 0.000 0.295 100 V C -0.401 175.763 176.094 0.116 0.000 1.029 100 V CA -0.484 61.906 62.300 0.150 0.000 0.874 100 V CB 1.726 33.617 31.823 0.112 0.000 0.985 100 V HN 0.601 nan 8.190 nan 0.000 0.438 101 V N 3.643 123.612 119.914 0.092 0.000 2.349 101 V HA 0.679 4.799 4.120 0.001 0.000 0.284 101 V C 0.661 176.760 176.094 0.008 0.000 1.014 101 V CA -0.165 62.137 62.300 0.003 0.000 0.826 101 V CB 1.012 32.694 31.823 -0.235 0.000 1.009 101 V HN 1.238 nan 8.190 nan 0.000 0.431 102 G N 4.410 113.243 108.800 0.054 0.000 2.345 102 G HA2 -0.161 3.799 3.960 0.001 0.000 0.205 102 G HA3 -0.161 3.799 3.960 0.001 0.000 0.205 102 G C 0.207 175.130 174.900 0.038 0.000 0.534 102 G CA 0.323 45.451 45.100 0.047 0.000 0.968 102 G HN 1.022 nan 8.290 nan 0.000 0.330 103 D N -1.806 118.620 120.400 0.044 0.000 3.059 103 D HA -0.135 4.505 4.640 0.001 0.000 0.222 103 D C 0.897 177.225 176.300 0.046 0.000 1.185 103 D CA 2.857 56.880 54.000 0.039 0.000 0.904 103 D CB -1.277 39.540 40.800 0.028 0.000 1.122 103 D HN 1.870 nan 8.370 nan 0.000 0.410 104 A N -0.006 122.852 122.820 0.062 0.000 2.408 104 A HA 0.591 4.911 4.320 0.001 0.000 0.295 104 A C -0.291 177.365 177.584 0.119 0.000 1.040 104 A CA -0.730 51.354 52.037 0.079 0.000 0.707 104 A CB 1.623 20.670 19.000 0.078 0.000 1.235 104 A HN -0.029 nan 8.150 nan 0.000 0.418 105 Q N 1.439 121.304 119.800 0.108 0.000 2.274 105 Q HA 0.172 4.512 4.340 0.001 0.000 0.280 105 Q C -0.264 175.848 176.000 0.188 0.000 1.047 105 Q CA 0.819 56.700 55.803 0.130 0.000 0.907 105 Q CB 0.199 28.986 28.738 0.081 0.000 1.171 105 Q HN 0.800 nan 8.270 nan 0.000 0.381 106 Y N 3.721 124.091 120.300 0.117 0.000 2.539 106 Y HA 0.267 4.817 4.550 0.001 0.000 0.284 106 Y C -0.347 175.693 175.900 0.234 0.000 1.134 106 Y CA 0.809 59.008 58.100 0.165 0.000 1.251 106 Y CB 0.451 39.034 38.460 0.206 0.000 1.260 106 Y HN 0.873 nan 8.280 nan 0.000 0.528 107 H N -0.642 118.401 119.070 -0.044 0.000 3.060 107 H HA 0.283 4.839 4.556 0.000 0.000 0.330 107 H C -1.955 173.337 175.328 -0.061 0.000 1.305 107 H CA -0.994 54.913 56.048 -0.235 0.000 1.209 107 H CB 0.791 30.213 29.762 -0.565 0.000 1.913 107 H HN 0.157 nan 8.280 nan 0.000 0.534 108 H N 4.295 122.870 119.070 -0.824 0.000 2.489 108 H HA 0.341 4.897 4.556 0.000 0.000 0.343 108 H C -1.551 173.451 175.328 -0.544 0.000 1.086 108 H CA -0.615 55.161 56.048 -0.454 0.000 1.198 108 H CB 1.071 30.639 29.762 -0.324 0.000 1.490 108 H HN 0.461 nan 8.280 nan 0.000 0.504 109 F N 5.417 124.995 119.950 -0.620 0.000 2.477 109 F HA 0.400 4.928 4.527 0.001 0.000 0.335 109 F C -0.319 175.294 175.800 -0.312 0.000 1.130 109 F CA -0.767 57.085 58.000 -0.247 0.000 0.948 109 F CB 0.747 39.824 39.000 0.128 0.000 1.154 109 F HN 0.462 nan 8.300 nan 0.000 0.439 110 R N 4.443 124.681 120.500 -0.437 0.000 2.438 110 R HA 0.161 4.502 4.340 0.001 0.000 0.287 110 R C -0.350 175.827 176.300 -0.205 0.000 1.077 110 R CA -0.674 55.242 56.100 -0.306 0.000 1.034 110 R CB 0.361 30.552 30.300 -0.181 0.000 0.993 110 R HN 0.587 nan 8.270 nan 0.000 0.459 111 H N 3.313 122.374 119.070 -0.016 0.000 3.034 111 H HA -0.029 4.527 4.556 0.000 0.000 0.324 111 H C 0.970 176.344 175.328 0.076 0.000 1.015 111 H CA 0.764 56.854 56.048 0.070 0.000 1.429 111 H CB 0.724 30.469 29.762 -0.029 0.000 1.429 111 H HN 0.500 nan 8.280 nan 0.000 0.585 112 R N 1.940 122.625 120.500 0.308 0.000 2.167 112 R HA 0.266 4.606 4.340 0.001 0.000 0.195 112 R C 0.431 176.837 176.300 0.177 0.000 1.027 112 R CA 0.048 56.269 56.100 0.201 0.000 1.114 112 R CB 0.619 31.058 30.300 0.232 0.000 1.075 112 R HN 0.296 nan 8.270 nan 0.000 0.538 113 L N 2.768 124.118 121.223 0.212 0.000 2.400 113 L HA 0.461 4.801 4.340 0.001 0.000 0.264 113 L C -2.200 174.729 176.870 0.099 0.000 1.061 113 L CA -2.210 52.713 54.840 0.138 0.000 0.799 113 L CB 0.418 42.562 42.059 0.142 0.000 1.240 113 L HN -0.102 nan 8.230 nan 0.000 0.461 114 P HA 0.179 nan 4.420 nan 0.000 0.286 114 P C 0.897 178.166 177.300 -0.051 0.000 1.269 114 P CA -0.454 62.631 63.100 -0.025 0.000 0.787 114 P CB 1.356 33.049 31.700 -0.012 0.000 0.920 115 L N 2.552 123.661 121.223 -0.189 0.000 2.103 115 L HA -0.288 4.052 4.340 0.001 0.000 0.215 115 L C 2.104 178.957 176.870 -0.027 0.000 1.080 115 L CA 2.160 56.906 54.840 -0.156 0.000 0.764 115 L CB -0.660 41.217 42.059 -0.305 0.000 0.890 115 L HN 0.434 nan 8.230 nan 0.000 0.435 116 A N -0.997 121.803 122.820 -0.033 0.000 2.248 116 A HA -0.121 4.199 4.320 0.001 0.000 0.210 116 A C 2.143 179.736 177.584 0.014 0.000 1.174 116 A CA 0.761 52.797 52.037 -0.003 0.000 0.750 116 A CB -0.414 18.581 19.000 -0.009 0.000 0.780 116 A HN 0.379 nan 8.150 nan 0.000 0.478 117 R N -1.004 119.510 120.500 0.025 0.000 2.290 117 R HA 0.143 4.484 4.340 0.001 0.000 0.197 117 R C -0.293 176.034 176.300 0.046 0.000 0.913 117 R CA 0.020 56.140 56.100 0.033 0.000 1.040 117 R CB 0.306 30.628 30.300 0.037 0.000 0.992 117 R HN 0.320 nan 8.270 nan 0.000 0.500 118 V N 1.577 121.530 119.914 0.065 0.000 2.521 118 V HA 0.035 4.155 4.120 0.001 0.000 0.286 118 V C 0.878 177.004 176.094 0.054 0.000 1.034 118 V CA 0.600 62.945 62.300 0.075 0.000 1.045 118 V CB 1.378 33.275 31.823 0.124 0.000 0.974 118 V HN 0.223 nan 8.190 nan 0.000 0.480 119 R N 3.145 123.670 120.500 0.041 0.000 2.435 119 R HA 0.463 4.804 4.340 0.001 0.000 0.221 119 R C -0.423 175.892 176.300 0.026 0.000 0.885 119 R CA -0.021 56.097 56.100 0.029 0.000 1.018 119 R CB 0.650 30.962 30.300 0.020 0.000 1.259 119 R HN 0.738 nan 8.270 nan 0.000 0.597 120 L N -3.466 117.774 121.223 0.028 0.000 2.540 120 L HA 0.699 5.040 4.340 0.001 0.000 0.256 120 L C -1.048 175.842 176.870 0.034 0.000 1.001 120 L CA -1.302 53.553 54.840 0.026 0.000 0.843 120 L CB 1.723 43.790 42.059 0.014 0.000 1.436 120 L HN -0.317 nan 8.230 nan 0.000 0.410 121 V N 0.446 120.388 119.914 0.046 0.000 2.612 121 V HA 0.700 4.820 4.120 0.001 0.000 0.301 121 V C -0.377 175.773 176.094 0.094 0.000 1.046 121 V CA -0.352 61.985 62.300 0.061 0.000 0.946 121 V CB 1.392 33.258 31.823 0.071 0.000 1.003 121 V HN 0.931 nan 8.190 nan 0.000 0.459 122 E N 2.525 122.782 120.200 0.095 0.000 2.263 122 E HA 0.645 4.995 4.350 0.001 0.000 0.268 122 E C -2.089 174.547 176.600 0.060 0.000 0.884 122 E CA -0.504 55.958 56.400 0.103 0.000 0.766 122 E CB 2.354 32.118 29.700 0.107 0.000 1.196 122 E HN 0.488 nan 8.360 nan 0.000 0.416 123 V N 3.313 123.263 119.914 0.060 0.000 2.487 123 V HA 0.837 4.957 4.120 0.001 0.000 0.298 123 V C 0.390 176.404 176.094 -0.133 0.000 1.028 123 V CA -0.170 62.088 62.300 -0.070 0.000 0.860 123 V CB 1.363 33.169 31.823 -0.029 0.000 0.991 123 V HN 0.795 nan 8.190 nan 0.000 0.427 124 G N 1.661 110.226 108.800 -0.391 0.000 2.749 124 G HA2 0.857 4.818 3.960 0.001 0.000 0.300 124 G HA3 0.857 4.818 3.960 0.001 0.000 0.300 124 G C -0.150 174.692 174.900 -0.098 0.000 1.352 124 G CA 0.217 45.196 45.100 -0.201 0.000 0.789 124 G HN 1.564 nan 8.290 nan 0.000 0.509 125 G N -0.507 108.349 108.800 0.093 0.000 2.587 125 G HA2 -0.023 3.937 3.960 0.001 0.000 0.212 125 G HA3 -0.023 3.937 3.960 0.001 0.000 0.212 125 G C -0.863 174.075 174.900 0.064 0.000 1.327 125 G CA 0.070 45.258 45.100 0.147 0.000 0.898 125 G HN 0.855 nan 8.290 nan 0.000 0.551 126 D N 0.887 121.333 120.400 0.076 0.000 2.551 126 D HA 0.451 5.092 4.640 0.001 0.000 0.223 126 D C 0.067 176.312 176.300 -0.092 0.000 1.144 126 D CA 0.645 54.652 54.000 0.012 0.000 1.025 126 D CB 0.963 41.783 40.800 0.034 0.000 1.085 126 D HN 0.753 nan 8.370 nan 0.000 0.506 127 V N 1.194 121.006 119.914 -0.170 0.000 3.012 127 V HA 0.221 4.341 4.120 0.001 0.000 0.307 127 V C -1.503 174.477 176.094 -0.190 0.000 1.166 127 V CA -0.755 61.349 62.300 -0.327 0.000 0.974 127 V CB 2.606 34.018 31.823 -0.685 0.000 1.040 127 V HN 0.138 nan 8.190 nan 0.000 0.428 128 Q N 4.535 124.234 119.800 -0.168 0.000 2.430 128 Q HA 0.353 4.693 4.340 0.001 0.000 0.245 128 Q C -0.931 174.966 176.000 -0.171 0.000 1.021 128 Q CA -0.601 55.123 55.803 -0.132 0.000 0.867 128 Q CB 1.670 30.343 28.738 -0.108 0.000 1.210 128 Q HN 0.601 nan 8.270 nan 0.000 0.487 129 L N 3.153 124.285 121.223 -0.151 0.000 2.278 129 L HA 0.113 4.453 4.340 0.001 0.000 0.287 129 L C 0.674 177.447 176.870 -0.162 0.000 1.072 129 L CA 0.535 55.270 54.840 -0.174 0.000 0.819 129 L CB 0.828 42.792 42.059 -0.158 0.000 1.176 129 L HN 0.446 nan 8.230 nan 0.000 0.435 130 D N 2.122 122.405 120.400 -0.195 0.000 2.201 130 D HA 0.077 4.717 4.640 0.001 0.000 0.209 130 D C -0.091 176.130 176.300 -0.132 0.000 0.961 130 D CA 1.106 55.016 54.000 -0.151 0.000 0.861 130 D CB 0.505 41.208 40.800 -0.163 0.000 0.997 130 D HN 0.558 nan 8.370 nan 0.000 0.486 131 S N -1.228 114.379 115.700 -0.156 0.000 2.558 131 S HA 0.514 4.985 4.470 0.001 0.000 0.277 131 S C -1.499 173.007 174.600 -0.156 0.000 1.143 131 S CA -0.996 57.120 58.200 -0.139 0.000 0.865 131 S CB 1.407 64.555 63.200 -0.087 0.000 1.102 131 S HN -0.051 nan 8.310 nan 0.000 0.454 132 V N 3.164 122.970 119.914 -0.180 0.000 2.444 132 V HA 0.723 4.843 4.120 0.001 0.000 0.294 132 V C -0.588 175.423 176.094 -0.138 0.000 1.022 132 V CA -0.629 61.573 62.300 -0.163 0.000 0.850 132 V CB 1.540 33.213 31.823 -0.250 0.000 0.992 132 V HN 0.884 nan 8.190 nan 0.000 0.426 133 R N 4.743 125.149 120.500 -0.157 0.000 2.621 133 R HA 0.663 5.004 4.340 0.001 0.000 0.292 133 R C -1.175 174.882 176.300 -0.404 0.000 0.969 133 R CA -0.633 55.266 56.100 -0.334 0.000 0.887 133 R CB 2.697 32.725 30.300 -0.452 0.000 1.180 133 R HN 0.624 nan 8.270 nan 0.000 0.450 134 I N 3.290 123.584 120.570 -0.459 0.000 2.362 134 I HA 0.402 4.573 4.170 0.001 0.000 0.289 134 I C -0.416 175.437 176.117 -0.440 0.000 0.994 134 I CA -0.488 60.634 61.300 -0.296 0.000 1.158 134 I CB 0.781 38.705 38.000 -0.126 0.000 1.315 134 I HN 0.265 nan 8.210 nan 0.000 0.451 135 F N 0.000 119.973 119.950 0.038 0.000 2.286 135 F HA 0.000 4.527 4.527 0.001 0.000 0.279 135 F CA 0.000 58.021 58.000 0.035 0.000 1.383 135 F CB 0.000 39.020 39.000 0.033 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574