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 3mcw_1_B DATA FIRST_RESID 2 DATA SEQUENCE PAPLRFSSDK PLLLLIDXQQ AVDDPSWGPR NHPQAEQACA GLLQAWRARG DATA SEQUENCE LPLIHIRHDS VEPNSTYRPG QPGHAFKPEV EPRPGETVIA KQTNSAFIGT DATA SEQUENCE GLEALLRANG WLELVVAGVS TSNSVEATVR XAGNLGFAVC LAEDGCFTFD DATA SEQUENCE KTDWHGRRRS ADEVHAXSLA NLDGEYCRVC GSADILAALG NI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.294 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 A N 2.091 124.904 122.820 -0.012 0.000 2.466 3 A HA 0.576 4.898 4.320 0.004 0.000 0.238 3 A C -1.871 175.700 177.584 -0.023 0.000 1.074 3 A CA -0.523 51.505 52.037 -0.015 0.000 0.774 3 A CB -1.035 17.956 19.000 -0.015 0.000 1.015 3 A HN 0.468 nan 8.150 nan 0.000 0.498 4 P HA 0.247 nan 4.420 nan 0.000 0.270 4 P C -0.238 177.026 177.300 -0.061 0.000 1.223 4 P CA -0.568 62.510 63.100 -0.037 0.000 0.785 4 P CB 0.229 31.910 31.700 -0.031 0.000 0.923 5 L N 2.248 123.420 121.223 -0.086 0.000 2.578 5 L HA 0.136 4.478 4.340 0.004 0.000 0.279 5 L C 0.152 176.900 176.870 -0.203 0.000 1.227 5 L CA 1.007 55.755 54.840 -0.153 0.000 0.900 5 L CB 0.053 41.998 42.059 -0.190 0.000 1.144 5 L HN 0.148 nan 8.230 nan 0.000 0.496 6 R N 4.101 124.467 120.500 -0.224 0.000 2.574 6 R HA 0.520 4.862 4.340 0.004 0.000 0.288 6 R C -0.929 175.242 176.300 -0.214 0.000 1.004 6 R CA -0.878 55.107 56.100 -0.192 0.000 0.895 6 R CB 1.238 31.501 30.300 -0.062 0.000 1.191 6 R HN 0.485 nan 8.270 nan 0.000 0.444 7 F N 0.494 120.468 119.950 0.040 0.000 2.471 7 F HA 0.215 4.744 4.527 0.004 0.000 0.353 7 F C 1.819 177.646 175.800 0.045 0.000 1.113 7 F CA 0.004 58.036 58.000 0.053 0.000 1.262 7 F CB 1.256 40.288 39.000 0.052 0.000 1.146 7 F HN 0.597 nan 8.300 nan 0.000 0.578 8 S N -0.058 115.795 115.700 0.254 0.000 2.446 8 S HA -0.019 4.454 4.470 0.004 0.000 0.225 8 S C 0.697 175.383 174.600 0.142 0.000 1.016 8 S CA 0.468 58.761 58.200 0.154 0.000 0.943 8 S CB -0.198 63.078 63.200 0.127 0.000 0.786 8 S HN 0.638 nan 8.310 nan 0.000 0.508 9 S N 1.715 117.517 115.700 0.171 0.000 2.704 9 S HA 0.433 4.906 4.470 0.004 0.000 0.305 9 S C -0.152 174.501 174.600 0.088 0.000 1.107 9 S CA -0.553 57.719 58.200 0.119 0.000 0.993 9 S CB 1.471 64.748 63.200 0.127 0.000 1.110 9 S HN 0.174 nan 8.310 nan 0.000 0.534 10 D N -0.889 119.544 120.400 0.055 0.000 2.328 10 D HA 0.067 4.709 4.640 0.004 0.000 0.221 10 D C 0.337 176.616 176.300 -0.035 0.000 1.072 10 D CA -0.097 53.908 54.000 0.008 0.000 0.850 10 D CB -0.353 40.455 40.800 0.013 0.000 0.922 10 D HN 0.763 nan 8.370 nan 0.000 0.516 11 K N -0.013 120.386 120.400 -0.002 0.000 3.253 11 K HA 0.326 4.648 4.320 0.004 0.000 0.174 11 K C -2.911 173.677 176.600 -0.020 0.000 1.071 11 K CA -1.423 54.861 56.287 -0.005 0.000 0.836 11 K CB 1.007 33.599 32.500 0.152 0.000 0.922 11 K HN -0.117 nan 8.250 nan 0.000 0.565 12 P HA -0.039 nan 4.420 nan 0.000 0.268 12 P C -0.542 176.811 177.300 0.090 0.000 1.205 12 P CA -0.242 62.788 63.100 -0.116 0.000 0.771 12 P CB 1.071 32.404 31.700 -0.612 0.000 0.858 13 L N 3.863 125.105 121.223 0.030 0.000 2.296 13 L HA 0.405 4.748 4.340 0.004 0.000 0.286 13 L C -0.488 176.224 176.870 -0.264 0.000 1.023 13 L CA -1.227 53.542 54.840 -0.118 0.000 0.812 13 L CB 1.172 43.070 42.059 -0.269 0.000 1.223 13 L HN 0.180 nan 8.230 nan 0.000 0.421 14 L N 5.731 126.583 121.223 -0.619 0.000 2.281 14 L HA 0.418 4.761 4.340 0.004 0.000 0.285 14 L C -1.034 175.490 176.870 -0.577 0.000 1.074 14 L CA 0.060 54.333 54.840 -0.945 0.000 0.817 14 L CB 1.253 42.303 42.059 -1.683 0.000 1.168 14 L HN 0.638 nan 8.230 nan 0.000 0.434 15 L N 6.532 127.502 121.223 -0.421 0.000 2.318 15 L HA 0.505 4.848 4.340 0.004 0.000 0.277 15 L C -1.223 175.497 176.870 -0.249 0.000 1.008 15 L CA -0.062 54.593 54.840 -0.307 0.000 0.846 15 L CB 0.981 42.897 42.059 -0.238 0.000 1.220 15 L HN 0.533 nan 8.230 nan 0.000 0.423 16 L N 6.197 127.281 121.223 -0.233 0.000 2.264 16 L HA 0.496 4.839 4.340 0.004 0.000 0.289 16 L C -0.457 176.402 176.870 -0.018 0.000 1.044 16 L CA -0.351 54.416 54.840 -0.121 0.000 0.807 16 L CB 1.330 43.328 42.059 -0.103 0.000 1.192 16 L HN 0.509 nan 8.230 nan 0.000 0.425 17 I N 3.708 124.275 120.570 -0.005 0.000 2.330 17 I HA 0.296 4.469 4.170 0.004 0.000 0.289 17 I C -0.588 175.557 176.117 0.046 0.000 1.001 17 I CA -0.448 60.857 61.300 0.009 0.000 1.193 17 I CB 1.184 39.161 38.000 -0.038 0.000 1.345 17 I HN 0.630 nan 8.210 nan 0.000 0.461 21 Q N 0.226 119.970 119.800 -0.092 0.000 2.291 21 Q HA -0.113 4.229 4.340 0.004 0.000 0.205 21 Q C 1.688 177.556 176.000 -0.220 0.000 0.970 21 Q CA 1.290 57.027 55.803 -0.109 0.000 0.876 21 Q CB -0.023 28.660 28.738 -0.091 0.000 0.935 21 Q HN 0.698 nan 8.270 nan 0.000 0.455 22 A N 1.007 123.634 122.820 -0.322 0.000 1.948 22 A HA -0.182 4.140 4.320 0.004 0.000 0.220 22 A C 2.267 179.363 177.584 -0.815 0.000 1.177 22 A CA 1.779 53.496 52.037 -0.533 0.000 0.636 22 A CB -0.877 17.646 19.000 -0.796 0.000 0.815 22 A HN 0.372 nan 8.150 nan 0.000 0.449 23 V N -2.832 116.737 119.914 -0.575 0.000 3.380 23 V HA -0.043 4.080 4.120 0.004 0.000 0.268 23 V C 0.900 176.762 176.094 -0.386 0.000 1.168 23 V CA 1.825 63.731 62.300 -0.656 0.000 1.156 23 V CB -0.587 31.308 31.823 0.121 0.000 0.785 23 V HN 0.369 nan 8.190 nan 0.000 0.487 24 D N 0.543 120.753 120.400 -0.317 0.000 2.349 24 D HA 0.042 4.685 4.640 0.004 0.000 0.224 24 D C 0.675 176.821 176.300 -0.256 0.000 1.029 24 D CA 0.494 54.387 54.000 -0.178 0.000 0.879 24 D CB -0.228 40.504 40.800 -0.114 0.000 0.906 24 D HN 0.559 nan 8.370 nan 0.000 0.528 25 D N 1.610 121.708 120.400 -0.504 0.000 2.434 25 D HA -0.037 4.606 4.640 0.004 0.000 0.252 25 D C -1.337 174.847 176.300 -0.193 0.000 1.185 25 D CA -1.455 52.317 54.000 -0.380 0.000 0.886 25 D CB 1.562 42.031 40.800 -0.553 0.000 1.148 25 D HN 0.012 nan 8.370 nan 0.000 0.483 26 P HA -0.135 nan 4.420 nan 0.000 0.225 26 P C 1.107 178.458 177.300 0.085 0.000 1.148 26 P CA 0.705 63.822 63.100 0.028 0.000 0.779 26 P CB 0.002 31.712 31.700 0.018 0.000 0.780 27 S N -2.615 113.147 115.700 0.102 0.000 2.507 27 S HA -0.108 4.364 4.470 0.004 0.000 0.235 27 S C 1.583 176.337 174.600 0.257 0.000 0.988 27 S CA 0.207 58.503 58.200 0.159 0.000 0.944 27 S CB -1.165 62.125 63.200 0.150 0.000 0.762 27 S HN 0.075 nan 8.310 nan 0.000 0.526 28 W N 2.498 123.720 121.300 -0.130 0.000 2.453 28 W HA 0.455 5.120 4.660 0.008 0.000 0.289 28 W C 1.624 178.035 176.519 -0.180 0.000 1.215 28 W CA -0.267 56.903 57.345 -0.291 0.000 1.297 28 W CB -1.207 27.866 29.460 -0.645 0.000 1.113 28 W HN 0.396 nan 8.180 nan 0.000 0.551 29 G N -0.492 108.470 108.800 0.271 0.000 2.613 29 G HA2 0.586 4.548 3.960 0.004 0.000 0.303 29 G HA3 0.586 4.548 3.960 0.004 0.000 0.303 29 G C -2.668 172.384 174.900 0.253 0.000 1.312 29 G CA -1.054 44.305 45.100 0.431 0.000 1.036 29 G HN -0.286 nan 8.290 nan 0.000 0.513 30 P HA 0.478 nan 4.420 nan 0.000 0.285 30 P C -0.745 176.722 177.300 0.279 0.000 1.285 30 P CA -0.742 62.486 63.100 0.214 0.000 0.854 30 P CB 1.313 33.082 31.700 0.114 0.000 1.180 31 R N 0.453 121.053 120.500 0.167 0.000 2.828 31 R HA 0.613 4.955 4.340 0.004 0.000 0.264 31 R C -0.058 176.202 176.300 -0.066 0.000 1.022 31 R CA -0.867 55.235 56.100 0.002 0.000 1.021 31 R CB 0.676 30.931 30.300 -0.075 0.000 1.163 31 R HN 0.383 nan 8.270 nan 0.000 0.494 32 N N -0.413 118.209 118.700 -0.131 0.000 2.538 32 N HA 0.081 4.823 4.740 0.004 0.000 0.292 32 N C -0.659 174.774 175.510 -0.128 0.000 1.262 32 N CA -0.554 52.392 53.050 -0.172 0.000 0.976 32 N CB 0.022 38.302 38.487 -0.344 0.000 1.161 32 N HN 0.904 nan 8.380 nan 0.000 0.598 33 H N -1.175 117.787 119.070 -0.180 0.000 2.604 33 H HA -0.062 4.497 4.556 0.004 0.000 0.324 33 H C -1.519 173.682 175.328 -0.213 0.000 1.068 33 H CA -0.045 55.901 56.048 -0.169 0.000 1.091 33 H CB -0.815 28.863 29.762 -0.141 0.000 1.611 33 H HN 0.570 nan 8.280 nan 0.000 0.387 34 P HA -0.181 nan 4.420 nan 0.000 0.222 34 P C 0.949 178.165 177.300 -0.139 0.000 1.147 34 P CA 1.143 64.153 63.100 -0.150 0.000 0.790 34 P CB 0.348 31.991 31.700 -0.096 0.000 0.780 35 Q N -0.906 118.832 119.800 -0.103 0.000 2.320 35 Q HA 0.253 4.595 4.340 0.004 0.000 0.201 35 Q C 1.962 177.917 176.000 -0.076 0.000 0.910 35 Q CA 0.111 55.861 55.803 -0.088 0.000 0.946 35 Q CB -0.536 28.152 28.738 -0.083 0.000 1.062 35 Q HN 0.204 nan 8.270 nan 0.000 0.503 36 A N 1.002 123.782 122.820 -0.067 0.000 1.940 36 A HA -0.232 4.091 4.320 0.004 0.000 0.219 36 A C 1.922 179.536 177.584 0.051 0.000 1.176 36 A CA 1.601 53.655 52.037 0.028 0.000 0.631 36 A CB -0.141 18.978 19.000 0.199 0.000 0.814 36 A HN 0.253 nan 8.150 nan 0.000 0.446 37 E N -0.250 119.963 120.200 0.022 0.000 2.077 37 E HA -0.178 4.175 4.350 0.004 0.000 0.193 37 E C 2.280 178.893 176.600 0.023 0.000 0.989 37 E CA 1.424 57.850 56.400 0.044 0.000 0.800 37 E CB -0.158 29.554 29.700 0.019 0.000 0.746 37 E HN 0.536 nan 8.360 nan 0.000 0.452 38 Q N -0.359 119.440 119.800 -0.002 0.000 2.172 38 Q HA 0.022 4.364 4.340 0.004 0.000 0.200 38 Q C 2.153 178.154 176.000 0.003 0.000 0.964 38 Q CA 1.246 57.047 55.803 -0.003 0.000 0.855 38 Q CB -0.240 28.489 28.738 -0.015 0.000 0.918 38 Q HN 0.309 nan 8.270 nan 0.000 0.444 39 A N 0.199 123.018 122.820 -0.003 0.000 1.877 39 A HA -0.175 4.147 4.320 0.004 0.000 0.216 39 A C 2.526 180.120 177.584 0.016 0.000 1.186 39 A CA 1.445 53.483 52.037 0.003 0.000 0.620 39 A CB -0.930 18.061 19.000 -0.015 0.000 0.822 39 A HN 0.453 nan 8.150 nan 0.000 0.443 40 C N -0.961 118.352 119.300 0.022 0.000 2.429 40 C HA 0.055 4.518 4.460 0.004 0.000 0.277 40 C C 3.308 178.304 174.990 0.009 0.000 1.262 40 C CA 0.741 59.766 59.018 0.011 0.000 1.733 40 C CB -1.362 26.398 27.740 0.033 0.000 2.010 40 C HN 0.699 nan 8.230 nan 0.000 0.483 41 A N 0.757 123.590 122.820 0.021 0.000 1.933 41 A HA 0.057 4.379 4.320 0.004 0.000 0.218 41 A C 2.383 179.986 177.584 0.032 0.000 1.175 41 A CA 2.054 54.105 52.037 0.023 0.000 0.628 41 A CB -1.119 17.893 19.000 0.020 0.000 0.814 41 A HN 0.558 nan 8.150 nan 0.000 0.444 42 G N -0.218 108.603 108.800 0.036 0.000 2.402 42 G HA2 -0.120 3.842 3.960 0.004 0.000 0.216 42 G HA3 -0.120 3.842 3.960 0.004 0.000 0.216 42 G C 1.550 176.506 174.900 0.093 0.000 1.162 42 G CA 0.961 46.092 45.100 0.053 0.000 0.777 42 G HN 0.429 nan 8.290 nan 0.000 0.539 43 L N -0.372 120.904 121.223 0.089 0.000 2.017 43 L HA -0.038 4.305 4.340 0.004 0.000 0.208 43 L C 2.693 179.666 176.870 0.173 0.000 1.073 43 L CA 0.579 55.510 54.840 0.151 0.000 0.745 43 L CB -0.455 41.599 42.059 -0.008 0.000 0.894 43 L HN 0.220 nan 8.230 nan 0.000 0.432 44 L N -0.110 121.141 121.223 0.048 0.000 2.046 44 L HA -0.253 4.089 4.340 0.004 0.000 0.208 44 L C 2.582 179.516 176.870 0.105 0.000 1.077 44 L CA 1.779 56.642 54.840 0.038 0.000 0.747 44 L CB -0.679 41.378 42.059 -0.003 0.000 0.896 44 L HN 0.288 nan 8.230 nan 0.000 0.432 45 Q N -0.980 118.872 119.800 0.087 0.000 2.084 45 Q HA -0.201 4.141 4.340 0.004 0.000 0.202 45 Q C 2.114 178.167 176.000 0.088 0.000 0.978 45 Q CA 1.735 57.581 55.803 0.072 0.000 0.844 45 Q CB -0.170 28.596 28.738 0.048 0.000 0.898 45 Q HN 0.644 nan 8.270 nan 0.000 0.426 46 A N 0.404 123.301 122.820 0.127 0.000 1.902 46 A HA -0.187 4.136 4.320 0.004 0.000 0.217 46 A C 1.837 179.457 177.584 0.059 0.000 1.181 46 A CA 1.080 53.171 52.037 0.090 0.000 0.623 46 A CB -1.231 17.838 19.000 0.116 0.000 0.818 46 A HN 0.695 nan 8.150 nan 0.000 0.443 47 W N 0.137 121.399 121.300 -0.063 0.000 2.355 47 W HA -0.155 4.509 4.660 0.006 0.000 0.309 47 W C 2.638 179.106 176.519 -0.086 0.000 1.206 47 W CA 1.677 58.965 57.345 -0.095 0.000 1.284 47 W CB -0.295 29.087 29.460 -0.131 0.000 1.145 47 W HN 0.400 nan 8.180 nan 0.000 0.502 48 R N -0.014 120.568 120.500 0.138 0.000 2.073 48 R HA -0.139 4.204 4.340 0.004 0.000 0.234 48 R C 2.362 178.669 176.300 0.010 0.000 1.134 48 R CA 1.770 57.903 56.100 0.056 0.000 0.952 48 R CB -0.910 29.419 30.300 0.048 0.000 0.850 48 R HN 0.026 nan 8.270 nan 0.000 0.433 49 A N 0.877 123.699 122.820 0.002 0.000 2.015 49 A HA -0.115 4.207 4.320 0.004 0.000 0.219 49 A C 1.847 179.401 177.584 -0.050 0.000 1.163 49 A CA 1.088 53.114 52.037 -0.019 0.000 0.646 49 A CB -0.176 18.815 19.000 -0.014 0.000 0.806 49 A HN 0.210 nan 8.150 nan 0.000 0.448 50 R N -1.533 118.912 120.500 -0.093 0.000 2.334 50 R HA 0.221 4.563 4.340 0.004 0.000 0.216 50 R C 1.116 177.341 176.300 -0.124 0.000 0.905 50 R CA 0.466 56.484 56.100 -0.138 0.000 1.064 50 R CB 0.053 30.206 30.300 -0.247 0.000 1.046 50 R HN 0.601 nan 8.270 nan 0.000 0.508 51 G N 1.778 110.527 108.800 -0.084 0.000 2.221 51 G HA2 -0.281 3.681 3.960 0.004 0.000 0.265 51 G HA3 -0.281 3.681 3.960 0.004 0.000 0.265 51 G C 0.018 174.869 174.900 -0.080 0.000 1.041 51 G CA 0.065 45.131 45.100 -0.057 0.000 0.807 51 G HN 0.160 nan 8.290 nan 0.000 0.502 52 L N 0.106 121.245 121.223 -0.141 0.000 2.421 52 L HA 0.465 4.808 4.340 0.004 0.000 0.263 52 L C -1.576 175.273 176.870 -0.036 0.000 1.122 52 L CA -2.319 52.412 54.840 -0.182 0.000 0.804 52 L CB 0.851 42.562 42.059 -0.580 0.000 1.150 52 L HN -0.086 nan 8.230 nan 0.000 0.457 53 P HA 0.246 nan 4.420 nan 0.000 0.271 53 P C -1.374 175.767 177.300 -0.265 0.000 1.216 53 P CA -0.155 62.693 63.100 -0.419 0.000 0.776 53 P CB 0.730 31.743 31.700 -1.145 0.000 0.881 54 L N 0.898 121.918 121.223 -0.338 0.000 2.505 54 L HA 0.712 5.055 4.340 0.004 0.000 0.259 54 L C -1.386 175.265 176.870 -0.365 0.000 0.952 54 L CA -0.519 54.102 54.840 -0.365 0.000 0.840 54 L CB 1.673 43.541 42.059 -0.319 0.000 1.358 54 L HN 0.164 nan 8.230 nan 0.000 0.409 55 I N 2.227 122.559 120.570 -0.396 0.000 2.499 55 I HA 0.419 4.591 4.170 0.004 0.000 0.288 55 I C -0.787 175.129 176.117 -0.336 0.000 1.048 55 I CA -0.547 60.584 61.300 -0.281 0.000 1.062 55 I CB 1.925 39.813 38.000 -0.186 0.000 1.238 55 I HN 0.659 nan 8.210 nan 0.000 0.426 56 H N 6.331 125.326 119.070 -0.124 0.000 2.562 56 H HA 0.416 4.974 4.556 0.004 0.000 0.314 56 H C -0.465 174.882 175.328 0.031 0.000 1.079 56 H CA -0.498 55.501 56.048 -0.081 0.000 1.349 56 H CB 1.868 31.506 29.762 -0.208 0.000 1.432 56 H HN 0.226 nan 8.280 nan 0.000 0.479 57 I N 3.261 123.924 120.570 0.155 0.000 2.359 57 I HA 0.272 4.445 4.170 0.004 0.000 0.294 57 I C 0.590 176.819 176.117 0.185 0.000 0.987 57 I CA -0.297 61.068 61.300 0.108 0.000 1.225 57 I CB 1.501 39.497 38.000 -0.007 0.000 1.366 57 I HN 0.449 nan 8.210 nan 0.000 0.466 58 R N 4.023 124.588 120.500 0.108 0.000 2.686 58 R HA 0.409 4.752 4.340 0.004 0.000 0.286 58 R C -1.226 175.053 176.300 -0.034 0.000 0.969 58 R CA -0.770 55.299 56.100 -0.052 0.000 0.898 58 R CB 1.654 31.879 30.300 -0.124 0.000 1.183 58 R HN 0.614 nan 8.270 nan 0.000 0.456 59 H N 1.516 120.491 119.070 -0.160 0.000 2.489 59 H HA 0.307 4.863 4.556 0.000 0.000 0.322 59 H C -1.149 174.170 175.328 -0.014 0.000 1.091 59 H CA 0.103 56.040 56.048 -0.184 0.000 1.291 59 H CB 1.033 30.513 29.762 -0.470 0.000 1.436 59 H HN 0.483 nan 8.280 nan 0.000 0.480 60 D N 1.608 121.769 120.400 -0.398 0.000 2.340 60 D HA 0.382 5.024 4.640 0.004 0.000 0.240 60 D C -0.790 175.359 176.300 -0.253 0.000 1.001 60 D CA -0.518 53.416 54.000 -0.110 0.000 0.888 60 D CB 2.096 42.852 40.800 -0.074 0.000 1.310 60 D HN 0.408 nan 8.370 nan 0.000 0.474 61 S N -0.386 115.290 115.700 -0.039 0.000 2.546 61 S HA 0.378 4.850 4.470 0.004 0.000 0.274 61 S C 0.355 174.950 174.600 -0.008 0.000 1.121 61 S CA -0.750 57.448 58.200 -0.004 0.000 0.887 61 S CB 1.335 64.614 63.200 0.132 0.000 1.094 61 S HN 0.248 nan 8.310 nan 0.000 0.474 62 V N 0.434 120.342 119.914 -0.010 0.000 3.647 62 V HA 0.356 4.479 4.120 0.004 0.000 0.279 62 V C 0.351 176.449 176.094 0.006 0.000 1.314 62 V CA 0.109 62.403 62.300 -0.011 0.000 1.125 62 V CB -0.398 31.416 31.823 -0.016 0.000 0.907 62 V HN 0.636 nan 8.190 nan 0.000 0.434 63 E N 2.792 123.008 120.200 0.027 0.000 2.376 63 E HA 0.173 4.526 4.350 0.004 0.000 0.266 63 E C -1.426 175.191 176.600 0.029 0.000 1.009 63 E CA -0.430 55.989 56.400 0.032 0.000 0.902 63 E CB 0.801 30.531 29.700 0.050 0.000 0.972 63 E HN 0.669 nan 8.360 nan 0.000 0.439 64 P HA -0.050 nan 4.420 nan 0.000 0.230 64 P C 0.274 177.584 177.300 0.017 0.000 1.158 64 P CA 0.776 63.883 63.100 0.012 0.000 0.769 64 P CB 0.372 32.077 31.700 0.007 0.000 0.807 65 N N -0.825 117.892 118.700 0.027 0.000 2.203 65 N HA 0.024 4.767 4.740 0.004 0.000 0.207 65 N C 0.372 175.912 175.510 0.049 0.000 1.130 65 N CA 0.126 53.194 53.050 0.030 0.000 0.861 65 N CB 0.252 38.755 38.487 0.027 0.000 1.005 65 N HN 0.028 nan 8.380 nan 0.000 0.507 66 S N 0.768 116.509 115.700 0.068 0.000 2.549 66 S HA 0.067 4.539 4.470 0.004 0.000 0.279 66 S C 1.583 176.234 174.600 0.085 0.000 1.321 66 S CA -0.290 57.980 58.200 0.118 0.000 1.054 66 S CB 0.638 63.944 63.200 0.177 0.000 0.899 66 S HN 0.417 nan 8.310 nan 0.000 0.497 67 T N 2.787 117.377 114.554 0.059 0.000 3.098 67 T HA -0.011 4.341 4.350 0.004 0.000 0.266 67 T C 0.828 175.437 174.700 -0.152 0.000 1.145 67 T CA 0.869 62.925 62.100 -0.073 0.000 1.092 67 T CB -0.487 68.292 68.868 -0.148 0.000 0.908 67 T HN 0.739 nan 8.240 nan 0.000 0.526 68 Y N 1.970 122.354 120.300 0.140 0.000 2.458 68 Y HA 0.336 4.886 4.550 -0.001 0.000 0.256 68 Y C 1.286 177.220 175.900 0.057 0.000 1.159 68 Y CA -1.284 56.937 58.100 0.202 0.000 1.261 68 Y CB -0.051 38.579 38.460 0.283 0.000 1.119 68 Y HN 0.302 nan 8.280 nan 0.000 0.524 69 R N 0.824 121.374 120.500 0.083 0.000 2.679 69 R HA 0.288 4.631 4.340 0.004 0.000 0.269 69 R C -2.881 173.295 176.300 -0.207 0.000 1.076 69 R CA -1.760 54.307 56.100 -0.054 0.000 1.160 69 R CB -0.446 29.843 30.300 -0.018 0.000 1.054 69 R HN -0.121 nan 8.270 nan 0.000 0.507 70 P HA 0.051 nan 4.420 nan 0.000 0.268 70 P C 0.360 177.573 177.300 -0.146 0.000 1.204 70 P CA 1.104 64.026 63.100 -0.297 0.000 0.768 70 P CB 0.886 32.472 31.700 -0.191 0.000 0.842 71 G N 0.906 109.644 108.800 -0.103 0.000 2.199 71 G HA2 -0.200 3.763 3.960 0.004 0.000 0.254 71 G HA3 -0.200 3.763 3.960 0.004 0.000 0.254 71 G C 0.113 175.002 174.900 -0.019 0.000 0.982 71 G CA -0.326 44.752 45.100 -0.037 0.000 0.632 71 G HN 0.521 nan 8.290 nan 0.000 0.529 72 Q N 0.206 119.992 119.800 -0.023 0.000 2.293 72 Q HA 0.372 4.715 4.340 0.004 0.000 0.251 72 Q C -1.276 174.724 176.000 0.001 0.000 0.930 72 Q CA -1.550 54.245 55.803 -0.014 0.000 0.893 72 Q CB 1.335 30.060 28.738 -0.022 0.000 1.215 72 Q HN 0.162 nan 8.270 nan 0.000 0.425 73 P HA -0.129 nan 4.420 nan 0.000 0.218 73 P C 1.061 178.326 177.300 -0.060 0.000 1.148 73 P CA 1.437 64.519 63.100 -0.030 0.000 0.822 73 P CB 0.178 31.854 31.700 -0.041 0.000 0.784 74 G N -1.162 107.575 108.800 -0.104 0.000 2.470 74 G HA2 -0.271 3.692 3.960 0.004 0.000 0.220 74 G HA3 -0.271 3.692 3.960 0.004 0.000 0.220 74 G C 1.578 176.355 174.900 -0.206 0.000 1.121 74 G CA 0.472 45.449 45.100 -0.205 0.000 0.766 74 G HN 0.366 nan 8.290 nan 0.000 0.553 75 H N 0.808 119.770 119.070 -0.180 0.000 2.502 75 H HA 0.354 4.913 4.556 0.004 0.000 0.283 75 H C 1.619 176.861 175.328 -0.143 0.000 1.015 75 H CA 0.542 56.526 56.048 -0.108 0.000 1.298 75 H CB -0.009 29.730 29.762 -0.039 0.000 1.411 75 H HN 0.288 nan 8.280 nan 0.000 0.556 76 A N 0.843 123.592 122.820 -0.118 0.000 2.445 76 A HA 0.202 4.525 4.320 0.004 0.000 0.242 76 A C -0.455 177.023 177.584 -0.177 0.000 1.075 76 A CA -0.337 51.629 52.037 -0.118 0.000 0.777 76 A CB -0.377 18.619 19.000 -0.008 0.000 1.013 76 A HN 0.246 nan 8.150 nan 0.000 0.493 77 F N 1.128 121.026 119.950 -0.087 0.000 2.553 77 F HA 0.126 4.657 4.527 0.007 0.000 0.356 77 F C 1.290 177.066 175.800 -0.039 0.000 1.142 77 F CA 0.802 58.762 58.000 -0.067 0.000 1.322 77 F CB 0.590 39.534 39.000 -0.093 0.000 1.126 77 F HN 0.499 nan 8.300 nan 0.000 0.599 78 K N 4.899 125.416 120.400 0.196 0.000 2.448 78 K HA 0.009 4.331 4.320 0.004 0.000 0.278 78 K C -1.516 175.143 176.600 0.099 0.000 1.009 78 K CA -0.977 55.380 56.287 0.116 0.000 0.995 78 K CB 0.239 32.812 32.500 0.121 0.000 0.917 78 K HN 0.312 nan 8.250 nan 0.000 0.481 79 P HA -0.142 nan 4.420 nan 0.000 0.220 79 P C 0.201 177.513 177.300 0.021 0.000 1.148 79 P CA 1.262 64.380 63.100 0.031 0.000 0.803 79 P CB 0.306 32.016 31.700 0.017 0.000 0.782 80 E N 0.026 120.244 120.200 0.030 0.000 2.204 80 E HA -0.095 4.257 4.350 0.004 0.000 0.195 80 E C 1.363 177.978 176.600 0.024 0.000 0.990 80 E CA 1.236 57.651 56.400 0.025 0.000 0.821 80 E CB -0.420 29.298 29.700 0.030 0.000 0.750 80 E HN 0.269 nan 8.360 nan 0.000 0.477 81 V N -1.880 118.051 119.914 0.029 0.000 2.925 81 V HA 0.240 4.362 4.120 0.004 0.000 0.361 81 V C -0.014 176.018 176.094 -0.105 0.000 1.361 81 V CA -0.699 61.609 62.300 0.013 0.000 1.184 81 V CB -0.039 31.822 31.823 0.064 0.000 1.245 81 V HN 0.001 nan 8.190 nan 0.000 0.575 82 E N 2.679 122.809 120.200 -0.117 0.000 2.415 82 E HA 0.250 4.602 4.350 0.004 0.000 0.263 82 E C -2.292 174.062 176.600 -0.411 0.000 0.995 82 E CA -1.437 54.818 56.400 -0.242 0.000 0.915 82 E CB 0.764 30.410 29.700 -0.091 0.000 0.951 82 E HN 0.377 nan 8.360 nan 0.000 0.449 83 P HA 0.020 nan 4.420 nan 0.000 0.269 83 P C -0.878 176.251 177.300 -0.285 0.000 1.209 83 P CA 0.282 62.938 63.100 -0.740 0.000 0.776 83 P CB 0.600 31.722 31.700 -0.962 0.000 0.876 84 R N 2.819 123.233 120.500 -0.144 0.000 2.596 84 R HA 0.450 4.792 4.340 0.004 0.000 0.267 84 R C -2.158 174.111 176.300 -0.051 0.000 1.026 84 R CA -1.960 54.097 56.100 -0.071 0.000 1.087 84 R CB -0.274 30.008 30.300 -0.030 0.000 1.132 84 R HN 0.349 nan 8.270 nan 0.000 0.531 85 P HA -0.037 nan 4.420 nan 0.000 0.264 85 P C 0.478 177.777 177.300 -0.002 0.000 1.183 85 P CA 1.016 64.109 63.100 -0.013 0.000 0.763 85 P CB 0.516 32.213 31.700 -0.005 0.000 0.807 86 G N 1.604 110.407 108.800 0.006 0.000 2.253 86 G HA2 -0.247 3.716 3.960 0.004 0.000 0.251 86 G HA3 -0.247 3.716 3.960 0.004 0.000 0.251 86 G C 0.140 175.055 174.900 0.025 0.000 0.998 86 G CA -0.224 44.886 45.100 0.018 0.000 0.621 86 G HN 0.567 nan 8.290 nan 0.000 0.524 87 E N 1.213 121.426 120.200 0.022 0.000 2.390 87 E HA 0.405 4.757 4.350 0.004 0.000 0.261 87 E C 0.090 176.727 176.600 0.061 0.000 1.076 87 E CA 0.275 56.704 56.400 0.047 0.000 0.905 87 E CB 0.453 30.207 29.700 0.089 0.000 0.984 87 E HN 0.162 nan 8.360 nan 0.000 0.427 88 T N 2.038 116.630 114.554 0.064 0.000 2.779 88 T HA 0.205 4.557 4.350 0.004 0.000 0.296 88 T C -0.306 174.457 174.700 0.105 0.000 0.938 88 T CA -0.366 61.773 62.100 0.064 0.000 1.119 88 T CB 0.327 69.217 68.868 0.037 0.000 0.891 88 T HN 0.084 nan 8.240 nan 0.000 0.526 89 V N 5.647 125.619 119.914 0.097 0.000 2.487 89 V HA 0.499 4.622 4.120 0.004 0.000 0.298 89 V C -0.110 176.044 176.094 0.101 0.000 1.028 89 V CA -0.816 61.562 62.300 0.130 0.000 0.860 89 V CB 1.600 33.504 31.823 0.136 0.000 0.991 89 V HN 0.788 nan 8.190 nan 0.000 0.427 90 I N 3.935 124.559 120.570 0.090 0.000 2.406 90 I HA 0.704 4.877 4.170 0.004 0.000 0.290 90 I C 0.368 176.513 176.117 0.046 0.000 0.999 90 I CA -0.532 60.796 61.300 0.047 0.000 1.124 90 I CB 1.918 39.919 38.000 0.002 0.000 1.289 90 I HN 0.690 nan 8.210 nan 0.000 0.441 91 A N 7.180 130.020 122.820 0.033 0.000 2.304 91 A HA 0.728 5.051 4.320 0.004 0.000 0.301 91 A C -0.434 177.132 177.584 -0.031 0.000 1.132 91 A CA -0.474 51.569 52.037 0.010 0.000 0.819 91 A CB 0.802 19.817 19.000 0.026 0.000 1.094 91 A HN 0.786 nan 8.150 nan 0.000 0.492 92 K N 0.788 121.144 120.400 -0.074 0.000 2.443 92 K HA 0.583 4.905 4.320 0.004 0.000 0.251 92 K C -0.678 175.776 176.600 -0.244 0.000 0.972 92 K CA -0.745 55.484 56.287 -0.096 0.000 0.833 92 K CB 1.645 34.123 32.500 -0.038 0.000 1.317 92 K HN 0.573 nan 8.250 nan 0.000 0.441 93 Q N 0.180 119.870 119.800 -0.184 0.000 2.189 93 Q HA 0.083 4.426 4.340 0.004 0.000 0.223 93 Q C -0.153 175.804 176.000 -0.071 0.000 0.828 93 Q CA 0.121 55.775 55.803 -0.248 0.000 0.967 93 Q CB 1.560 30.220 28.738 -0.130 0.000 1.139 93 Q HN 0.877 nan 8.270 nan 0.000 0.497 94 T N -3.592 110.985 114.554 0.039 0.000 2.773 94 T HA 0.283 4.636 4.350 0.004 0.000 0.278 94 T C 0.430 175.211 174.700 0.135 0.000 1.011 94 T CA -0.594 61.571 62.100 0.108 0.000 1.014 94 T CB 0.922 69.817 68.868 0.045 0.000 1.293 94 T HN -0.126 nan 8.240 nan 0.000 0.554 95 N N 0.649 119.381 118.700 0.054 0.000 2.106 95 N HA 0.029 4.772 4.740 0.004 0.000 0.188 95 N C 0.857 176.376 175.510 0.015 0.000 1.029 95 N CA 0.960 54.010 53.050 -0.000 0.000 0.848 95 N CB -0.120 38.346 38.487 -0.036 0.000 1.007 95 N HN 0.593 nan 8.380 nan 0.000 0.423 96 S N -0.251 115.471 115.700 0.037 0.000 2.528 96 S HA 0.390 4.863 4.470 0.004 0.000 0.277 96 S C 1.081 175.705 174.600 0.040 0.000 1.297 96 S CA -0.559 57.682 58.200 0.068 0.000 1.052 96 S CB 0.929 64.208 63.200 0.131 0.000 0.917 96 S HN 0.344 nan 8.310 nan 0.000 0.492 97 A N 4.681 127.472 122.820 -0.049 0.000 2.172 97 A HA 0.108 4.431 4.320 0.004 0.000 0.216 97 A C 1.214 178.620 177.584 -0.297 0.000 1.154 97 A CA 0.929 52.845 52.037 -0.201 0.000 0.701 97 A CB -0.598 18.201 19.000 -0.334 0.000 0.789 97 A HN 0.862 nan 8.150 nan 0.000 0.465 98 F N -0.399 119.543 119.950 -0.014 0.000 2.569 98 F HA 0.294 4.823 4.527 0.003 0.000 0.295 98 F C 0.813 176.620 175.800 0.011 0.000 1.115 98 F CA 0.119 58.118 58.000 -0.002 0.000 1.450 98 F CB 0.024 39.029 39.000 0.009 0.000 1.107 98 F HN -0.018 nan 8.300 nan 0.000 0.563 99 I N 0.450 121.115 120.570 0.159 0.000 2.352 99 I HA 0.257 4.429 4.170 0.004 0.000 0.290 99 I C 1.249 177.401 176.117 0.058 0.000 1.036 99 I CA 0.101 61.464 61.300 0.105 0.000 1.336 99 I CB 0.329 38.378 38.000 0.083 0.000 1.407 99 I HN 0.377 nan 8.210 nan 0.000 0.497 100 G N 3.781 112.614 108.800 0.055 0.000 2.162 100 G HA2 -0.267 3.696 3.960 0.004 0.000 0.260 100 G HA3 -0.267 3.696 3.960 0.004 0.000 0.260 100 G C 0.286 175.200 174.900 0.025 0.000 0.976 100 G CA 0.490 45.609 45.100 0.032 0.000 0.655 100 G HN 0.739 nan 8.290 nan 0.000 0.533 101 T N -3.144 111.429 114.554 0.031 0.000 2.938 101 T HA 0.648 5.000 4.350 0.004 0.000 0.285 101 T C 1.110 175.837 174.700 0.043 0.000 1.028 101 T CA 0.376 62.488 62.100 0.019 0.000 1.005 101 T CB 1.983 70.841 68.868 -0.016 0.000 1.157 101 T HN 1.226 nan 8.240 nan 0.000 0.550 102 G N 0.209 109.033 108.800 0.039 0.000 3.591 102 G HA2 0.324 4.286 3.960 0.004 0.000 0.282 102 G HA3 0.324 4.286 3.960 0.004 0.000 0.282 102 G C 0.819 175.763 174.900 0.073 0.000 1.238 102 G CA -0.260 44.877 45.100 0.061 0.000 0.993 102 G HN 0.626 nan 8.290 nan 0.000 0.542 103 L N 0.091 121.344 121.223 0.050 0.000 2.027 103 L HA 0.091 4.434 4.340 0.004 0.000 0.206 103 L C 2.478 179.432 176.870 0.140 0.000 1.074 103 L CA 2.240 57.079 54.840 -0.002 0.000 0.745 103 L CB -0.307 41.591 42.059 -0.269 0.000 0.898 103 L HN 0.400 nan 8.230 nan 0.000 0.433 104 E N -0.504 119.891 120.200 0.324 0.000 2.058 104 E HA -0.256 4.096 4.350 0.004 0.000 0.194 104 E C 2.056 178.840 176.600 0.305 0.000 0.997 104 E CA 1.280 57.946 56.400 0.444 0.000 0.801 104 E CB -0.199 29.768 29.700 0.444 0.000 0.746 104 E HN 0.606 nan 8.360 nan 0.000 0.450 105 A N 1.312 124.251 122.820 0.197 0.000 1.933 105 A HA -0.158 4.164 4.320 0.004 0.000 0.218 105 A C 2.215 179.863 177.584 0.106 0.000 1.175 105 A CA 1.260 53.375 52.037 0.129 0.000 0.628 105 A CB -0.697 18.357 19.000 0.089 0.000 0.814 105 A HN 0.442 nan 8.150 nan 0.000 0.444 106 L N -0.487 120.806 121.223 0.116 0.000 2.017 106 L HA -0.138 4.205 4.340 0.004 0.000 0.208 106 L C 2.411 179.352 176.870 0.119 0.000 1.073 106 L CA 1.426 56.327 54.840 0.102 0.000 0.745 106 L CB -0.249 41.889 42.059 0.132 0.000 0.894 106 L HN 0.421 nan 8.230 nan 0.000 0.432 107 L N -0.515 120.846 121.223 0.230 0.000 2.012 107 L HA -0.228 4.114 4.340 0.004 0.000 0.210 107 L C 2.841 179.834 176.870 0.205 0.000 1.073 107 L CA 1.472 56.515 54.840 0.338 0.000 0.748 107 L CB -0.584 41.725 42.059 0.417 0.000 0.891 107 L HN 0.240 nan 8.230 nan 0.000 0.431 108 R N -0.161 120.460 120.500 0.202 0.000 2.092 108 R HA -0.085 4.257 4.340 0.004 0.000 0.231 108 R C 2.409 178.687 176.300 -0.037 0.000 1.119 108 R CA 1.148 57.302 56.100 0.089 0.000 0.970 108 R CB -0.450 29.903 30.300 0.087 0.000 0.864 108 R HN 0.348 nan 8.270 nan 0.000 0.440 109 A N 1.417 124.199 122.820 -0.063 0.000 1.972 109 A HA -0.123 4.200 4.320 0.004 0.000 0.219 109 A C 1.583 179.014 177.584 -0.254 0.000 1.169 109 A CA 1.271 53.235 52.037 -0.122 0.000 0.635 109 A CB -0.212 18.733 19.000 -0.092 0.000 0.810 109 A HN 0.273 nan 8.150 nan 0.000 0.446 110 N N -1.248 117.175 118.700 -0.461 0.000 2.280 110 N HA 0.136 4.878 4.740 0.004 0.000 0.192 110 N C 1.008 176.042 175.510 -0.793 0.000 1.109 110 N CA 0.836 53.354 53.050 -0.887 0.000 0.855 110 N CB 0.548 37.816 38.487 -2.030 0.000 0.974 110 N HN 0.584 nan 8.380 nan 0.000 0.482 111 G N 0.778 109.352 108.800 -0.376 0.000 2.160 111 G HA2 -0.207 3.755 3.960 0.004 0.000 0.251 111 G HA3 -0.207 3.755 3.960 0.004 0.000 0.251 111 G C -0.482 174.439 174.900 0.036 0.000 1.008 111 G CA -0.319 44.692 45.100 -0.148 0.000 0.724 111 G HN 0.305 nan 8.290 nan 0.000 0.514 112 W N 0.837 122.217 121.300 0.133 0.000 1.864 112 W HA 0.588 5.250 4.660 0.004 0.000 0.425 112 W C 1.037 177.721 176.519 0.275 0.000 0.791 112 W CA -0.752 56.686 57.345 0.155 0.000 1.650 112 W CB -0.760 28.770 29.460 0.116 0.000 1.791 112 W HN 0.190 nan 8.180 nan 0.000 0.266 113 L N 0.486 121.966 121.223 0.428 0.000 2.616 113 L HA 0.199 4.541 4.340 0.004 0.000 0.229 113 L C 0.707 177.830 176.870 0.422 0.000 1.110 113 L CA 0.538 55.629 54.840 0.419 0.000 0.884 113 L CB 0.145 42.284 42.059 0.134 0.000 1.115 113 L HN -0.050 nan 8.230 nan 0.000 0.481 114 E N 1.698 122.103 120.200 0.341 0.000 2.145 114 E HA 0.550 4.902 4.350 0.004 0.000 0.270 114 E C -1.023 175.715 176.600 0.230 0.000 0.906 114 E CA -0.305 56.264 56.400 0.282 0.000 0.761 114 E CB 2.037 31.885 29.700 0.246 0.000 1.116 114 E HN 0.136 nan 8.360 nan 0.000 0.408 115 L N 2.589 123.939 121.223 0.211 0.000 2.365 115 L HA 0.565 4.908 4.340 0.004 0.000 0.273 115 L C -0.642 176.286 176.870 0.096 0.000 1.000 115 L CA -1.209 53.690 54.840 0.099 0.000 0.819 115 L CB 1.938 44.031 42.059 0.055 0.000 1.284 115 L HN 0.222 nan 8.230 nan 0.000 0.418 116 V N 3.668 123.574 119.914 -0.012 0.000 2.378 116 V HA 0.422 4.545 4.120 0.004 0.000 0.288 116 V C -0.095 175.907 176.094 -0.155 0.000 1.016 116 V CA -0.546 61.732 62.300 -0.037 0.000 0.840 116 V CB 2.017 33.788 31.823 -0.087 0.000 0.994 116 V HN 0.446 nan 8.190 nan 0.000 0.431 117 V N 4.027 123.894 119.914 -0.078 0.000 2.513 117 V HA 0.967 5.090 4.120 0.004 0.000 0.299 117 V C 0.227 176.279 176.094 -0.070 0.000 1.035 117 V CA -0.262 61.983 62.300 -0.091 0.000 0.889 117 V CB 1.669 33.467 31.823 -0.042 0.000 0.988 117 V HN 1.026 nan 8.190 nan 0.000 0.440 118 A N 2.679 125.450 122.820 -0.083 0.000 2.609 118 A HA 1.057 5.379 4.320 0.004 0.000 0.291 118 A C -0.078 177.490 177.584 -0.028 0.000 1.096 118 A CA 0.024 52.041 52.037 -0.033 0.000 0.684 118 A CB 1.963 20.945 19.000 -0.031 0.000 1.282 118 A HN 1.953 nan 8.150 nan 0.000 0.412 119 G N -1.609 107.190 108.800 -0.002 0.000 2.334 119 G HA2 0.549 4.512 3.960 0.004 0.000 0.249 119 G HA3 0.549 4.512 3.960 0.004 0.000 0.249 119 G C -1.476 173.348 174.900 -0.126 0.000 1.327 119 G CA 0.340 45.426 45.100 -0.023 0.000 0.979 119 G HN 2.143 nan 8.290 nan 0.000 0.471 120 V N 0.437 120.238 119.914 -0.189 0.000 2.841 120 V HA 0.802 4.924 4.120 0.004 0.000 0.310 120 V C 0.268 176.273 176.094 -0.147 0.000 1.090 120 V CA 0.438 62.519 62.300 -0.364 0.000 0.930 120 V CB 1.822 33.218 31.823 -0.711 0.000 1.014 120 V HN 2.106 nan 8.190 nan 0.000 0.425 121 S N 3.324 118.971 115.700 -0.088 0.000 2.616 121 S HA 0.321 4.794 4.470 0.004 0.000 0.277 121 S C 1.053 175.598 174.600 -0.092 0.000 1.234 121 S CA 0.345 58.470 58.200 -0.126 0.000 1.028 121 S CB 1.466 64.705 63.200 0.065 0.000 0.988 121 S HN 0.899 nan 8.310 nan 0.000 0.522 122 T N 2.434 116.941 114.554 -0.079 0.000 2.653 122 T HA -0.165 4.187 4.350 0.004 0.000 0.268 122 T C 1.928 176.586 174.700 -0.069 0.000 1.035 122 T CA 2.211 64.278 62.100 -0.054 0.000 1.154 122 T CB -0.790 68.068 68.868 -0.017 0.000 0.862 122 T HN 0.919 nan 8.240 nan 0.000 0.441 123 S N 0.291 115.966 115.700 -0.041 0.000 2.524 123 S HA 0.141 4.614 4.470 0.004 0.000 0.216 123 S C 1.483 176.059 174.600 -0.041 0.000 0.987 123 S CA 0.091 58.267 58.200 -0.040 0.000 0.909 123 S CB -0.047 63.148 63.200 -0.007 0.000 0.781 123 S HN 0.359 nan 8.310 nan 0.000 0.521 124 N N 1.582 120.260 118.700 -0.037 0.000 2.528 124 N HA 0.274 5.016 4.740 0.004 0.000 0.208 124 N C 1.528 176.999 175.510 -0.064 0.000 1.218 124 N CA 0.895 53.915 53.050 -0.050 0.000 1.112 124 N CB -0.324 38.136 38.487 -0.045 0.000 1.423 124 N HN 0.140 nan 8.380 nan 0.000 0.497 125 S N -0.323 115.333 115.700 -0.073 0.000 2.406 125 S HA -0.003 4.469 4.470 0.004 0.000 0.228 125 S C 1.973 176.539 174.600 -0.057 0.000 1.020 125 S CA 0.705 58.861 58.200 -0.072 0.000 0.965 125 S CB -0.179 62.963 63.200 -0.098 0.000 0.798 125 S HN 0.222 nan 8.310 nan 0.000 0.488 126 V N 1.769 121.646 119.914 -0.062 0.000 2.261 126 V HA -0.200 3.922 4.120 0.004 0.000 0.246 126 V C 2.468 178.527 176.094 -0.058 0.000 1.047 126 V CA 2.083 64.349 62.300 -0.057 0.000 1.015 126 V CB -0.611 31.176 31.823 -0.060 0.000 0.642 126 V HN 0.527 nan 8.190 nan 0.000 0.446 127 E N 0.295 120.448 120.200 -0.077 0.000 2.085 127 E HA -0.243 4.109 4.350 0.004 0.000 0.194 127 E C 2.191 178.723 176.600 -0.113 0.000 0.994 127 E CA 1.499 57.834 56.400 -0.109 0.000 0.801 127 E CB -0.297 29.331 29.700 -0.119 0.000 0.743 127 E HN 0.550 nan 8.360 nan 0.000 0.453 128 A N 0.147 122.921 122.820 -0.077 0.000 1.908 128 A HA -0.189 4.134 4.320 0.004 0.000 0.218 128 A C 2.408 179.995 177.584 0.005 0.000 1.181 128 A CA 2.105 54.112 52.037 -0.051 0.000 0.627 128 A CB -1.003 17.979 19.000 -0.030 0.000 0.818 128 A HN 0.367 nan 8.150 nan 0.000 0.445 129 T N -0.444 114.128 114.554 0.031 0.000 2.737 129 T HA -0.100 4.253 4.350 0.004 0.000 0.265 129 T C 1.890 176.688 174.700 0.162 0.000 1.038 129 T CA 1.602 63.776 62.100 0.125 0.000 1.144 129 T CB -0.412 68.473 68.868 0.028 0.000 0.866 129 T HN 0.156 nan 8.240 nan 0.000 0.434 130 V N 1.168 121.112 119.914 0.051 0.000 2.358 130 V HA -0.059 4.063 4.120 0.004 0.000 0.246 130 V C 1.675 177.784 176.094 0.024 0.000 1.047 130 V CA 1.210 63.542 62.300 0.053 0.000 1.035 130 V CB -0.547 31.282 31.823 0.010 0.000 0.658 130 V HN 0.362 nan 8.190 nan 0.000 0.452 134 G N 0.687 109.615 108.800 0.213 0.000 2.421 134 G HA2 -0.224 3.739 3.960 0.004 0.000 0.216 134 G HA3 -0.224 3.739 3.960 0.004 0.000 0.216 134 G C 1.152 176.132 174.900 0.133 0.000 1.171 134 G CA 1.533 46.758 45.100 0.208 0.000 0.775 134 G HN 0.634 nan 8.290 nan 0.000 0.543 135 N N -0.038 118.746 118.700 0.139 0.000 2.309 135 N HA 0.032 4.774 4.740 0.004 0.000 0.182 135 N C 2.004 177.517 175.510 0.006 0.000 1.018 135 N CA 0.173 53.261 53.050 0.062 0.000 0.876 135 N CB -0.102 38.437 38.487 0.087 0.000 0.972 135 N HN 0.236 nan 8.380 nan 0.000 0.434 136 L N -0.278 120.944 121.223 -0.002 0.000 2.465 136 L HA 0.048 4.391 4.340 0.004 0.000 0.224 136 L C 1.309 178.106 176.870 -0.122 0.000 1.145 136 L CA 0.398 55.212 54.840 -0.042 0.000 0.834 136 L CB -0.047 42.002 42.059 -0.018 0.000 0.944 136 L HN 0.297 nan 8.230 nan 0.000 0.451 137 G N -1.116 107.637 108.800 -0.078 0.000 2.163 137 G HA2 -0.246 3.717 3.960 0.004 0.000 0.213 137 G HA3 -0.246 3.717 3.960 0.004 0.000 0.213 137 G C 0.076 174.849 174.900 -0.213 0.000 0.991 137 G CA -0.673 44.335 45.100 -0.154 0.000 0.653 137 G HN 0.105 nan 8.290 nan 0.000 0.518 138 F N 1.412 121.385 119.950 0.039 0.000 2.418 138 F HA 0.604 5.133 4.527 0.005 0.000 0.341 138 F C 1.031 176.885 175.800 0.090 0.000 1.120 138 F CA 0.131 58.182 58.000 0.086 0.000 1.232 138 F CB 1.233 40.310 39.000 0.128 0.000 1.175 138 F HN 0.267 nan 8.300 nan 0.000 0.569 139 A N 3.105 126.088 122.820 0.271 0.000 2.310 139 A HA 0.592 4.914 4.320 0.004 0.000 0.300 139 A C -0.824 176.903 177.584 0.238 0.000 1.269 139 A CA -0.475 51.688 52.037 0.210 0.000 0.909 139 A CB -0.185 18.924 19.000 0.181 0.000 1.144 139 A HN 0.529 nan 8.150 nan 0.000 0.540 140 V N 2.694 122.728 119.914 0.201 0.000 2.448 140 V HA 0.312 4.435 4.120 0.004 0.000 0.295 140 V C -0.068 176.116 176.094 0.150 0.000 1.025 140 V CA -0.725 61.682 62.300 0.179 0.000 0.859 140 V CB 1.301 33.224 31.823 0.166 0.000 0.988 140 V HN 0.954 nan 8.190 nan 0.000 0.431 141 C N 7.441 126.837 119.300 0.159 0.000 2.255 141 C HA 0.704 5.166 4.460 0.004 0.000 0.326 141 C C -0.295 174.753 174.990 0.097 0.000 1.258 141 C CA -0.625 58.475 59.018 0.137 0.000 1.676 141 C CB -0.083 27.783 27.740 0.211 0.000 2.314 141 C HN 0.813 nan 8.230 nan 0.000 0.509 142 L N 6.959 128.226 121.223 0.072 0.000 2.257 142 L HA 0.607 4.950 4.340 0.004 0.000 0.290 142 L C 0.514 177.417 176.870 0.055 0.000 1.044 142 L CA 0.069 54.938 54.840 0.049 0.000 0.810 142 L CB 1.024 43.105 42.059 0.037 0.000 1.193 142 L HN 0.812 nan 8.230 nan 0.000 0.425 143 A N 3.996 126.845 122.820 0.048 0.000 2.805 143 A HA 0.352 4.675 4.320 0.004 0.000 0.301 143 A C 1.060 178.696 177.584 0.087 0.000 1.557 143 A CA -0.016 52.057 52.037 0.059 0.000 1.254 143 A CB -0.521 18.500 19.000 0.036 0.000 1.114 143 A HN 0.906 nan 8.150 nan 0.000 0.553 144 E N 1.922 122.192 120.200 0.118 0.000 2.204 144 E HA -0.225 4.128 4.350 0.004 0.000 0.194 144 E C 0.938 177.731 176.600 0.322 0.000 0.989 144 E CA 1.429 57.961 56.400 0.220 0.000 0.824 144 E CB -0.132 29.701 29.700 0.223 0.000 0.756 144 E HN 0.668 nan 8.360 nan 0.000 0.477 145 D N 0.731 121.202 120.400 0.120 0.000 2.348 145 D HA -0.052 4.591 4.640 0.004 0.000 0.216 145 D C 1.561 177.830 176.300 -0.050 0.000 0.970 145 D CA 1.029 54.951 54.000 -0.131 0.000 0.889 145 D CB -0.432 40.260 40.800 -0.181 0.000 0.912 145 D HN 0.330 nan 8.370 nan 0.000 0.524 146 G N -0.489 108.354 108.800 0.072 0.000 3.284 146 G HA2 0.222 4.185 3.960 0.004 0.000 0.236 146 G HA3 0.222 4.185 3.960 0.004 0.000 0.236 146 G C 0.032 175.042 174.900 0.184 0.000 1.158 146 G CA -0.285 44.875 45.100 0.099 0.000 0.774 146 G HN 0.278 nan 8.290 nan 0.000 0.545 147 C N 0.118 119.589 119.300 0.284 0.000 2.529 147 C HA 0.910 5.372 4.460 0.004 0.000 0.329 147 C C -0.581 174.667 174.990 0.431 0.000 1.194 147 C CA -1.005 58.185 59.018 0.288 0.000 1.779 147 C CB 0.600 28.488 27.740 0.247 0.000 2.322 147 C HN 0.433 nan 8.230 nan 0.000 0.500 148 F N -0.230 119.764 119.950 0.073 0.000 2.662 148 F HA 0.866 5.395 4.527 0.004 0.000 0.312 148 F C -0.457 175.239 175.800 -0.174 0.000 1.113 148 F CA -0.510 57.436 58.000 -0.090 0.000 0.951 148 F CB 1.331 40.237 39.000 -0.156 0.000 1.344 148 F HN 0.533 nan 8.300 nan 0.000 0.462 149 T N -0.121 114.335 114.554 -0.163 0.000 2.618 149 T HA 0.751 5.104 4.350 0.004 0.000 0.293 149 T C -2.095 172.261 174.700 -0.573 0.000 1.093 149 T CA -0.644 61.227 62.100 -0.381 0.000 1.061 149 T CB 0.994 69.835 68.868 -0.046 0.000 1.498 149 T HN 0.513 nan 8.240 nan 0.000 0.494 150 F N 0.884 120.927 119.950 0.154 0.000 2.588 150 F HA 0.502 5.034 4.527 0.008 0.000 0.314 150 F C 0.035 175.891 175.800 0.093 0.000 1.069 150 F CA -1.055 57.035 58.000 0.150 0.000 0.931 150 F CB 0.975 40.083 39.000 0.180 0.000 1.260 150 F HN 0.413 nan 8.300 nan 0.000 0.465 151 D N 1.594 122.152 120.400 0.264 0.000 2.478 151 D HA 0.197 4.840 4.640 0.004 0.000 0.234 151 D C -0.370 176.020 176.300 0.148 0.000 1.154 151 D CA 0.719 54.816 54.000 0.161 0.000 0.874 151 D CB 0.501 41.378 40.800 0.129 0.000 1.198 151 D HN 0.432 nan 8.370 nan 0.000 0.455 152 K N 0.108 120.570 120.400 0.103 0.000 2.543 152 K HA 0.293 4.615 4.320 0.004 0.000 0.255 152 K C -1.330 175.311 176.600 0.069 0.000 0.934 152 K CA -0.618 55.718 56.287 0.083 0.000 0.810 152 K CB 1.316 33.869 32.500 0.088 0.000 1.315 152 K HN 0.239 nan 8.250 nan 0.000 0.433 153 T N 3.129 117.717 114.554 0.055 0.000 2.814 153 T HA 0.060 4.413 4.350 0.004 0.000 0.297 153 T C -0.199 174.551 174.700 0.084 0.000 0.956 153 T CA -0.347 61.782 62.100 0.048 0.000 1.123 153 T CB 0.489 69.365 68.868 0.014 0.000 0.902 153 T HN 0.649 nan 8.240 nan 0.000 0.528 154 D N 1.369 121.829 120.400 0.100 0.000 2.414 154 D HA -0.042 4.601 4.640 0.004 0.000 0.251 154 D C 0.951 177.380 176.300 0.215 0.000 1.252 154 D CA -0.969 53.129 54.000 0.164 0.000 0.999 154 D CB 0.521 41.413 40.800 0.154 0.000 1.093 154 D HN 0.618 nan 8.370 nan 0.000 0.515 155 W N -0.534 120.799 121.300 0.055 0.000 2.525 155 W HA -0.132 4.527 4.660 -0.003 0.000 0.259 155 W C 1.194 177.771 176.519 0.096 0.000 1.253 155 W CA 0.694 58.072 57.345 0.055 0.000 1.262 155 W CB 0.009 29.497 29.460 0.046 0.000 1.122 155 W HN 0.610 nan 8.180 nan 0.000 0.607 156 H N -0.858 118.258 119.070 0.076 0.000 2.539 156 H HA 0.111 4.669 4.556 0.004 0.000 0.267 156 H C 1.522 176.816 175.328 -0.056 0.000 0.982 156 H CA 0.937 56.980 56.048 -0.009 0.000 1.146 156 H CB 0.090 29.880 29.762 0.046 0.000 1.382 156 H HN 0.194 nan 8.280 nan 0.000 0.577 157 G N 1.008 109.747 108.800 -0.101 0.000 2.141 157 G HA2 -0.283 3.679 3.960 0.004 0.000 0.231 157 G HA3 -0.283 3.679 3.960 0.004 0.000 0.231 157 G C 0.157 175.012 174.900 -0.076 0.000 0.984 157 G CA 0.436 45.450 45.100 -0.143 0.000 0.660 157 G HN 0.423 nan 8.290 nan 0.000 0.525 158 R N 0.241 120.742 120.500 0.001 0.000 2.254 158 R HA 0.612 4.955 4.340 0.004 0.000 0.318 158 R C 0.819 177.141 176.300 0.036 0.000 1.031 158 R CA -0.122 55.996 56.100 0.029 0.000 0.905 158 R CB 0.619 30.968 30.300 0.082 0.000 1.050 158 R HN 0.595 nan 8.270 nan 0.000 0.456 159 R N 3.542 124.057 120.500 0.025 0.000 2.421 159 R HA 0.132 4.474 4.340 0.004 0.000 0.305 159 R C -0.564 175.764 176.300 0.045 0.000 1.039 159 R CA -0.046 56.074 56.100 0.034 0.000 1.003 159 R CB 0.403 30.720 30.300 0.028 0.000 0.959 159 R HN 0.473 nan 8.270 nan 0.000 0.427 160 R N 2.421 122.954 120.500 0.055 0.000 2.393 160 R HA 0.150 4.492 4.340 0.004 0.000 0.310 160 R C 0.012 176.347 176.300 0.058 0.000 0.968 160 R CA -0.471 55.663 56.100 0.056 0.000 0.867 160 R CB 1.787 32.124 30.300 0.062 0.000 1.124 160 R HN 0.856 nan 8.270 nan 0.000 0.450 161 S N 1.018 116.747 115.700 0.049 0.000 2.589 161 S HA 0.133 4.606 4.470 0.004 0.000 0.265 161 S C 1.476 176.105 174.600 0.049 0.000 1.342 161 S CA -0.015 58.214 58.200 0.047 0.000 1.005 161 S CB 1.079 64.297 63.200 0.031 0.000 0.909 161 S HN 0.627 nan 8.310 nan 0.000 0.555 162 A N 1.402 124.250 122.820 0.046 0.000 1.917 162 A HA -0.148 4.175 4.320 0.004 0.000 0.219 162 A C 1.666 179.245 177.584 -0.009 0.000 1.182 162 A CA 2.144 54.196 52.037 0.025 0.000 0.633 162 A CB -1.531 17.464 19.000 -0.007 0.000 0.819 162 A HN 0.946 nan 8.150 nan 0.000 0.448 163 D N -0.431 119.947 120.400 -0.037 0.000 2.123 163 D HA -0.138 4.505 4.640 0.004 0.000 0.196 163 D C 1.945 178.262 176.300 0.027 0.000 0.992 163 D CA 1.593 55.562 54.000 -0.052 0.000 0.833 163 D CB -0.202 40.570 40.800 -0.047 0.000 0.954 163 D HN 0.671 nan 8.370 nan 0.000 0.455 164 E N 0.107 120.328 120.200 0.034 0.000 2.072 164 E HA -0.124 4.228 4.350 0.004 0.000 0.191 164 E C 2.230 178.863 176.600 0.055 0.000 0.985 164 E CA 0.627 57.054 56.400 0.046 0.000 0.801 164 E CB 0.064 29.789 29.700 0.042 0.000 0.750 164 E HN 0.111 nan 8.360 nan 0.000 0.452 165 V N 0.788 120.738 119.914 0.061 0.000 2.295 165 V HA -0.295 3.827 4.120 0.004 0.000 0.246 165 V C 2.240 178.370 176.094 0.061 0.000 1.049 165 V CA 2.338 64.673 62.300 0.059 0.000 1.024 165 V CB -0.647 31.218 31.823 0.070 0.000 0.648 165 V HN 0.333 nan 8.190 nan 0.000 0.447 166 H N 0.416 119.460 119.070 -0.044 0.000 2.319 166 H HA 0.021 4.579 4.556 0.004 0.000 0.299 166 H C 1.482 176.788 175.328 -0.037 0.000 1.092 166 H CA 1.198 57.208 56.048 -0.065 0.000 1.302 166 H CB -0.324 29.354 29.762 -0.141 0.000 1.373 166 H HN 0.516 nan 8.280 nan 0.000 0.497 170 L N 2.419 123.558 121.223 -0.140 0.000 2.046 170 L HA 0.047 4.389 4.340 0.004 0.000 0.208 170 L C 2.928 179.782 176.870 -0.026 0.000 1.077 170 L CA 1.729 56.505 54.840 -0.106 0.000 0.747 170 L CB -0.645 41.334 42.059 -0.134 0.000 0.896 170 L HN 0.551 nan 8.230 nan 0.000 0.432 171 A N 0.118 122.930 122.820 -0.013 0.000 1.933 171 A HA -0.189 4.134 4.320 0.004 0.000 0.218 171 A C 2.002 179.606 177.584 0.034 0.000 1.175 171 A CA 1.734 53.780 52.037 0.014 0.000 0.628 171 A CB -0.479 18.530 19.000 0.015 0.000 0.814 171 A HN 0.422 nan 8.150 nan 0.000 0.444 172 N N -0.167 118.552 118.700 0.032 0.000 2.331 172 N HA -0.009 4.734 4.740 0.004 0.000 0.180 172 N C 1.517 177.121 175.510 0.156 0.000 1.019 172 N CA 0.984 54.078 53.050 0.073 0.000 0.881 172 N CB -0.295 38.213 38.487 0.035 0.000 0.972 172 N HN 0.518 nan 8.380 nan 0.000 0.435 173 L N -0.143 121.143 121.223 0.104 0.000 2.202 173 L HA 0.052 4.394 4.340 0.004 0.000 0.205 173 L C 0.444 177.429 176.870 0.192 0.000 1.083 173 L CA 0.098 55.045 54.840 0.177 0.000 0.790 173 L CB -0.233 41.847 42.059 0.035 0.000 0.942 173 L HN -0.018 nan 8.230 nan 0.000 0.452 174 D N -0.307 120.152 120.400 0.098 0.000 2.424 174 D HA 0.300 4.943 4.640 0.004 0.000 0.244 174 D C 1.103 177.438 176.300 0.057 0.000 1.134 174 D CA 1.341 55.382 54.000 0.069 0.000 0.881 174 D CB 1.051 41.876 40.800 0.042 0.000 1.191 174 D HN 0.297 nan 8.370 nan 0.000 0.445 175 G N 3.616 112.440 108.800 0.040 0.000 3.444 175 G HA2 -0.442 3.521 3.960 0.004 0.000 0.222 175 G HA3 -0.442 3.521 3.960 0.004 0.000 0.222 175 G C 1.237 176.117 174.900 -0.033 0.000 1.358 175 G CA 0.710 45.814 45.100 0.006 0.000 0.880 175 G HN 0.576 nan 8.290 nan 0.000 0.555 176 E N -0.012 120.150 120.200 -0.063 0.000 2.107 176 E HA 0.145 4.497 4.350 0.004 0.000 0.191 176 E C 1.994 178.332 176.600 -0.436 0.000 0.982 176 E CA 1.879 58.114 56.400 -0.274 0.000 0.809 176 E CB -0.162 29.333 29.700 -0.343 0.000 0.756 176 E HN 0.752 nan 8.360 nan 0.000 0.459 177 Y N -2.071 118.238 120.300 0.014 0.000 2.452 177 Y HA 0.289 4.842 4.550 0.006 0.000 0.262 177 Y C 0.459 176.383 175.900 0.040 0.000 1.089 177 Y CA -0.032 58.083 58.100 0.025 0.000 1.262 177 Y CB 0.835 39.307 38.460 0.020 0.000 1.236 177 Y HN 0.186 nan 8.280 nan 0.000 0.512 178 C N -1.087 118.318 119.300 0.176 0.000 3.295 178 C HA 0.653 5.116 4.460 0.004 0.000 0.341 178 C C -1.148 173.896 174.990 0.090 0.000 1.418 178 C CA -1.529 57.567 59.018 0.131 0.000 1.240 178 C CB 1.626 29.444 27.740 0.129 0.000 1.562 178 C HN 0.259 nan 8.230 nan 0.000 0.457 179 R N 1.060 121.608 120.500 0.079 0.000 2.229 179 R HA 0.665 5.008 4.340 0.004 0.000 0.332 179 R C -1.025 175.308 176.300 0.055 0.000 0.989 179 R CA -0.294 55.840 56.100 0.056 0.000 0.842 179 R CB 1.116 31.442 30.300 0.044 0.000 1.119 179 R HN 0.746 nan 8.270 nan 0.000 0.456 180 V N 5.450 125.392 119.914 0.047 0.000 2.488 180 V HA 0.211 4.333 4.120 0.004 0.000 0.277 180 V C 0.056 176.177 176.094 0.044 0.000 1.046 180 V CA -0.168 62.159 62.300 0.045 0.000 0.986 180 V CB 0.779 32.624 31.823 0.036 0.000 0.989 180 V HN 0.875 nan 8.190 nan 0.000 0.475 181 C N 3.104 122.435 119.300 0.051 0.000 3.154 181 C HA 0.880 5.343 4.460 0.004 0.000 0.312 181 C C 0.678 175.702 174.990 0.056 0.000 1.349 181 C CA -0.877 58.168 59.018 0.046 0.000 1.518 181 C CB 1.762 29.527 27.740 0.042 0.000 1.934 181 C HN 0.992 nan 8.230 nan 0.000 0.462 182 G N 0.396 109.224 108.800 0.047 0.000 2.410 182 G HA2 0.474 4.437 3.960 0.004 0.000 0.330 182 G HA3 0.474 4.437 3.960 0.004 0.000 0.330 182 G C 0.820 175.751 174.900 0.053 0.000 1.142 182 G CA 0.457 45.584 45.100 0.044 0.000 0.902 182 G HN 1.066 nan 8.290 nan 0.000 0.491 183 S N 0.772 116.502 115.700 0.049 0.000 2.383 183 S HA -0.152 4.321 4.470 0.004 0.000 0.229 183 S C 2.523 177.170 174.600 0.078 0.000 1.030 183 S CA 1.626 59.869 58.200 0.071 0.000 1.002 183 S CB -0.389 62.843 63.200 0.053 0.000 0.829 183 S HN 1.012 nan 8.310 nan 0.000 0.467 184 A N 2.371 125.220 122.820 0.048 0.000 1.902 184 A HA -0.124 4.198 4.320 0.004 0.000 0.217 184 A C 1.993 179.605 177.584 0.047 0.000 1.181 184 A CA 1.717 53.779 52.037 0.043 0.000 0.623 184 A CB -0.874 18.140 19.000 0.023 0.000 0.818 184 A HN 0.502 nan 8.150 nan 0.000 0.443 185 D N -0.144 120.278 120.400 0.038 0.000 2.178 185 D HA -0.072 4.571 4.640 0.004 0.000 0.202 185 D C 1.836 178.156 176.300 0.034 0.000 0.974 185 D CA 0.933 54.946 54.000 0.021 0.000 0.841 185 D CB -0.285 40.517 40.800 0.003 0.000 0.953 185 D HN 0.531 nan 8.370 nan 0.000 0.478 186 I N 0.524 121.149 120.570 0.091 0.000 2.179 186 I HA -0.236 3.937 4.170 0.004 0.000 0.242 186 I C 2.400 178.665 176.117 0.247 0.000 1.088 186 I CA 0.717 62.138 61.300 0.202 0.000 1.357 186 I CB -0.126 38.057 38.000 0.306 0.000 1.051 186 I HN -0.037 nan 8.210 nan 0.000 0.409 187 L N 0.378 121.713 121.223 0.186 0.000 2.083 187 L HA -0.211 4.131 4.340 0.004 0.000 0.209 187 L C 2.819 179.740 176.870 0.086 0.000 1.083 187 L CA 1.313 56.238 54.840 0.142 0.000 0.752 187 L CB -0.722 41.402 42.059 0.109 0.000 0.899 187 L HN 0.257 nan 8.230 nan 0.000 0.433 188 A N -0.001 122.857 122.820 0.063 0.000 1.933 188 A HA -0.152 4.170 4.320 0.004 0.000 0.218 188 A C 2.500 180.105 177.584 0.034 0.000 1.175 188 A CA 1.632 53.689 52.037 0.034 0.000 0.628 188 A CB -0.643 18.367 19.000 0.017 0.000 0.814 188 A HN 0.400 nan 8.150 nan 0.000 0.444 189 A N -0.345 122.499 122.820 0.039 0.000 2.015 189 A HA 0.033 4.355 4.320 0.004 0.000 0.219 189 A C 2.073 179.765 177.584 0.179 0.000 1.163 189 A CA 1.233 53.286 52.037 0.026 0.000 0.646 189 A CB -0.537 18.328 19.000 -0.225 0.000 0.806 189 A HN 0.486 nan 8.150 nan 0.000 0.448 190 L N -0.802 120.532 121.223 0.184 0.000 2.083 190 L HA -0.148 4.194 4.340 0.004 0.000 0.209 190 L C 2.722 179.593 176.870 0.002 0.000 1.083 190 L CA 1.117 55.987 54.840 0.051 0.000 0.752 190 L CB -0.733 41.259 42.059 -0.113 0.000 0.899 190 L HN 0.497 nan 8.230 nan 0.000 0.433 191 G N -0.343 108.463 108.800 0.011 0.000 2.471 191 G HA2 -0.221 3.742 3.960 0.004 0.000 0.219 191 G HA3 -0.221 3.742 3.960 0.004 0.000 0.219 191 G C 1.199 176.103 174.900 0.006 0.000 1.125 191 G CA 0.657 45.755 45.100 -0.003 0.000 0.775 191 G HN 0.480 nan 8.290 nan 0.000 0.548 192 N N -0.397 118.319 118.700 0.027 0.000 2.422 192 N HA 0.214 4.956 4.740 0.004 0.000 0.181 192 N C 0.902 176.434 175.510 0.038 0.000 1.080 192 N CA -0.430 52.636 53.050 0.028 0.000 0.893 192 N CB 0.395 38.898 38.487 0.026 0.000 0.973 192 N HN 0.287 nan 8.380 nan 0.000 0.456 193 I N 0.000 120.597 120.570 0.045 0.000 2.984 193 I HA 0.000 4.172 4.170 0.004 0.000 0.288 193 I CA 0.000 61.323 61.300 0.039 0.000 1.566 193 I CB 0.000 38.002 38.000 0.003 0.000 1.214 193 I HN 0.000 nan 8.210 nan 0.000 0.494