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 2f3t_1_E DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 3 Q N -0.498 119.298 119.800 -0.006 0.000 2.857 3 Q HA 0.488 4.829 4.340 0.001 0.000 0.214 3 Q C -0.522 175.474 176.000 -0.006 0.000 0.912 3 Q CA 0.738 56.535 55.803 -0.010 0.000 1.183 3 Q CB 0.674 29.394 28.738 -0.031 0.000 1.689 3 Q HN 1.475 nan 8.270 nan 0.000 0.565 4 G N 1.284 110.089 108.800 0.008 0.000 2.522 4 G HA2 0.635 4.596 3.960 0.001 0.000 0.304 4 G HA3 0.635 4.596 3.960 0.001 0.000 0.304 4 G C -0.625 174.266 174.900 -0.015 0.000 1.210 4 G CA -0.298 44.815 45.100 0.021 0.000 0.960 4 G HN 0.471 nan 8.290 nan 0.000 0.497 5 T N -0.035 114.504 114.554 -0.024 0.000 2.907 5 T HA 0.401 4.751 4.350 0.001 0.000 0.284 5 T C -0.559 173.990 174.700 -0.251 0.000 1.004 5 T CA -0.152 61.840 62.100 -0.180 0.000 1.063 5 T CB 1.471 70.159 68.868 -0.301 0.000 0.992 5 T HN 0.321 nan 8.240 nan 0.000 0.483 6 L N 3.700 124.717 121.223 -0.344 0.000 2.287 6 L HA 0.491 4.831 4.340 0.001 0.000 0.287 6 L C -1.645 174.936 176.870 -0.482 0.000 1.022 6 L CA -0.597 54.079 54.840 -0.273 0.000 0.814 6 L CB 0.253 42.237 42.059 -0.125 0.000 1.217 6 L HN 0.573 nan 8.230 nan 0.000 0.420 7 Y N 5.753 125.864 120.300 -0.316 0.000 2.353 7 Y HA 0.487 5.038 4.550 0.001 0.000 0.340 7 Y C 0.083 175.860 175.900 -0.205 0.000 0.972 7 Y CA -0.484 57.391 58.100 -0.376 0.000 1.157 7 Y CB 1.104 39.012 38.460 -0.919 0.000 1.157 7 Y HN 0.417 nan 8.280 nan 0.000 0.495 8 I N 5.015 125.629 120.570 0.073 0.000 2.312 8 I HA 0.277 4.448 4.170 0.001 0.000 0.291 8 I C -0.747 175.518 176.117 0.247 0.000 1.031 8 I CA -0.637 60.748 61.300 0.142 0.000 1.293 8 I CB 0.542 38.625 38.000 0.139 0.000 1.403 8 I HN 0.252 nan 8.210 nan 0.000 0.484 9 V N 5.561 125.599 119.914 0.208 0.000 2.417 9 V HA 0.495 4.615 4.120 0.001 0.000 0.291 9 V C -0.042 176.121 176.094 0.115 0.000 1.024 9 V CA -0.292 62.116 62.300 0.180 0.000 0.861 9 V CB 1.620 33.543 31.823 0.167 0.000 0.985 9 V HN 0.776 nan 8.190 nan 0.000 0.436 10 S N 2.503 118.197 115.700 -0.010 0.000 2.569 10 S HA 0.983 5.453 4.470 0.001 0.000 0.280 10 S C -0.468 173.719 174.600 -0.689 0.000 1.111 10 S CA -0.430 57.683 58.200 -0.144 0.000 0.887 10 S CB 2.172 65.463 63.200 0.153 0.000 1.095 10 S HN 1.330 nan 8.310 nan 0.000 0.476 11 A N 2.208 124.690 122.820 -0.564 0.000 2.590 11 A HA 0.777 5.098 4.320 0.001 0.000 0.294 11 A C -3.300 174.123 177.584 -0.268 0.000 1.046 11 A CA -1.247 50.342 52.037 -0.747 0.000 0.684 11 A CB 0.744 19.435 19.000 -0.515 0.000 1.279 11 A HN 0.513 nan 8.150 nan 0.000 0.415 12 P HA 0.223 nan 4.420 nan 0.000 0.275 12 P C 0.232 177.521 177.300 -0.018 0.000 1.228 12 P CA 0.149 63.254 63.100 0.009 0.000 0.786 12 P CB 1.177 32.916 31.700 0.065 0.000 0.927 13 S N 1.350 117.058 115.700 0.013 0.000 2.575 13 S HA 0.304 4.774 4.470 0.001 0.000 0.295 13 S C 1.240 175.843 174.600 0.005 0.000 1.267 13 S CA 1.205 59.410 58.200 0.008 0.000 1.074 13 S CB -1.484 61.730 63.200 0.023 0.000 0.829 13 S HN 0.908 nan 8.310 nan 0.000 0.497 14 G N 2.717 111.516 108.800 -0.001 0.000 2.151 14 G HA2 0.046 4.006 3.960 0.001 0.000 0.156 14 G HA3 0.046 4.006 3.960 0.001 0.000 0.156 14 G C 0.277 175.175 174.900 -0.002 0.000 1.017 14 G CA -0.080 45.022 45.100 0.002 0.000 0.686 14 G HN 1.342 nan 8.290 nan 0.000 0.503 15 A N -1.074 121.737 122.820 -0.015 0.000 2.427 15 A HA 0.709 5.030 4.320 0.001 0.000 0.225 15 A C 2.195 179.781 177.584 0.003 0.000 1.257 15 A CA 1.756 53.780 52.037 -0.022 0.000 0.985 15 A CB 0.189 19.143 19.000 -0.075 0.000 1.136 15 A HN 2.297 nan 8.150 nan 0.000 0.538 16 G N 0.560 109.370 108.800 0.017 0.000 2.179 16 G HA2 -0.305 3.655 3.960 0.001 0.000 0.220 16 G HA3 -0.305 3.655 3.960 0.001 0.000 0.220 16 G C 1.039 175.960 174.900 0.036 0.000 0.990 16 G CA 1.056 46.198 45.100 0.071 0.000 0.646 16 G HN 0.605 nan 8.290 nan 0.000 0.517 17 K N 1.014 121.397 120.400 -0.028 0.000 2.097 17 K HA -0.255 4.065 4.320 0.001 0.000 0.214 17 K C 2.505 179.096 176.600 -0.014 0.000 1.052 17 K CA 2.596 58.854 56.287 -0.048 0.000 0.932 17 K CB -0.431 32.018 32.500 -0.085 0.000 0.716 17 K HN 0.469 nan 8.250 nan 0.000 0.455 18 S N 0.563 116.263 115.700 -0.001 0.000 2.363 18 S HA -0.148 4.322 4.470 0.001 0.000 0.218 18 S C 2.081 176.692 174.600 0.019 0.000 1.035 18 S CA 1.728 59.930 58.200 0.004 0.000 1.043 18 S CB -0.547 62.658 63.200 0.008 0.000 0.986 18 S HN 0.429 nan 8.310 nan 0.000 0.423 19 S N 2.291 118.028 115.700 0.062 0.000 2.365 19 S HA -0.088 4.383 4.470 0.001 0.000 0.225 19 S C 1.898 176.613 174.600 0.191 0.000 1.039 19 S CA 1.243 59.518 58.200 0.125 0.000 1.033 19 S CB -0.752 62.549 63.200 0.169 0.000 0.887 19 S HN 0.298 nan 8.310 nan 0.000 0.447 20 L N 1.017 122.329 121.223 0.148 0.000 2.012 20 L HA -0.144 4.197 4.340 0.001 0.000 0.210 20 L C 2.337 179.142 176.870 -0.108 0.000 1.073 20 L CA 1.380 56.192 54.840 -0.047 0.000 0.748 20 L CB -0.644 41.325 42.059 -0.151 0.000 0.891 20 L HN 0.312 nan 8.230 nan 0.000 0.431 21 I N -0.979 119.529 120.570 -0.104 0.000 2.286 21 I HA -0.271 3.900 4.170 0.001 0.000 0.248 21 I C 2.731 178.733 176.117 -0.192 0.000 1.115 21 I CA 0.936 62.118 61.300 -0.197 0.000 1.392 21 I CB -0.398 37.531 38.000 -0.118 0.000 1.065 21 I HN 0.406 nan 8.210 nan 0.000 0.418 22 Q N 0.908 120.649 119.800 -0.099 0.000 2.002 22 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 22 Q C 2.540 178.490 176.000 -0.083 0.000 0.988 22 Q CA 2.030 57.781 55.803 -0.085 0.000 0.843 22 Q CB -0.552 28.163 28.738 -0.037 0.000 0.908 22 Q HN 0.558 nan 8.270 nan 0.000 0.420 23 A N 1.066 123.873 122.820 -0.022 0.000 1.948 23 A HA -0.202 4.118 4.320 0.001 0.000 0.220 23 A C 2.187 179.714 177.584 -0.094 0.000 1.177 23 A CA 1.581 53.616 52.037 -0.002 0.000 0.636 23 A CB -0.776 18.304 19.000 0.133 0.000 0.815 23 A HN 0.339 nan 8.150 nan 0.000 0.449 24 L N -0.419 120.698 121.223 -0.177 0.000 2.017 24 L HA -0.111 4.230 4.340 0.001 0.000 0.208 24 L C 2.256 178.977 176.870 -0.247 0.000 1.073 24 L CA 1.743 56.428 54.840 -0.258 0.000 0.745 24 L CB -0.302 41.500 42.059 -0.429 0.000 0.894 24 L HN 0.405 nan 8.230 nan 0.000 0.432 25 L N -0.782 120.291 121.223 -0.249 0.000 2.275 25 L HA -0.170 4.171 4.340 0.001 0.000 0.215 25 L C 2.356 179.138 176.870 -0.147 0.000 1.119 25 L CA 0.963 55.679 54.840 -0.208 0.000 0.790 25 L CB -0.497 41.442 42.059 -0.200 0.000 0.919 25 L HN 0.267 nan 8.230 nan 0.000 0.443 26 K N -0.436 119.893 120.400 -0.119 0.000 2.362 26 K HA -0.075 4.246 4.320 0.001 0.000 0.200 26 K C 1.390 177.939 176.600 -0.085 0.000 1.046 26 K CA 1.480 57.714 56.287 -0.088 0.000 0.952 26 K CB -0.052 32.411 32.500 -0.062 0.000 0.753 26 K HN 0.373 nan 8.250 nan 0.000 0.466 27 T N -2.512 111.982 114.554 -0.101 0.000 3.228 27 T HA 0.195 4.545 4.350 0.001 0.000 0.278 27 T C -0.173 174.463 174.700 -0.108 0.000 1.014 27 T CA -0.571 61.475 62.100 -0.090 0.000 0.904 27 T CB 0.341 69.161 68.868 -0.079 0.000 1.110 27 T HN -0.167 nan 8.240 nan 0.000 0.541 28 Q N 2.640 122.360 119.800 -0.132 0.000 2.304 28 Q HA 0.514 4.854 4.340 0.001 0.000 0.270 28 Q C -2.832 173.051 176.000 -0.196 0.000 1.035 28 Q CA -1.907 53.805 55.803 -0.152 0.000 0.781 28 Q CB 2.606 31.251 28.738 -0.155 0.000 1.261 28 Q HN 0.165 nan 8.270 nan 0.000 0.444 29 P HA 0.057 nan 4.420 nan 0.000 0.272 29 P C 0.236 177.280 177.300 -0.428 0.000 1.223 29 P CA -0.122 62.702 63.100 -0.459 0.000 0.784 29 P CB 0.979 32.163 31.700 -0.859 0.000 0.923 30 L N 1.107 122.135 121.223 -0.325 0.000 2.353 30 L HA -0.170 4.170 4.340 0.001 0.000 0.220 30 L C 1.801 178.635 176.870 -0.061 0.000 1.133 30 L CA 1.315 56.068 54.840 -0.146 0.000 0.798 30 L CB -0.870 41.157 42.059 -0.054 0.000 0.922 30 L HN 0.510 nan 8.230 nan 0.000 0.445 31 Y N -3.729 116.578 120.300 0.012 0.000 2.461 31 Y HA 0.237 4.788 4.550 0.001 0.000 0.277 31 Y C 1.231 177.144 175.900 0.021 0.000 1.182 31 Y CA -0.690 57.420 58.100 0.017 0.000 1.276 31 Y CB -0.567 37.900 38.460 0.011 0.000 1.087 31 Y HN 0.032 nan 8.280 nan 0.000 0.519 32 D N -0.384 120.057 120.400 0.067 0.000 2.526 32 D HA 0.153 4.794 4.640 0.001 0.000 0.293 32 D C -0.235 176.110 176.300 0.075 0.000 1.081 32 D CA 0.942 55.000 54.000 0.097 0.000 0.924 32 D CB 0.927 41.761 40.800 0.056 0.000 1.498 32 D HN 0.161 nan 8.370 nan 0.000 0.497 33 T N 0.806 115.371 114.554 0.018 0.000 3.032 33 T HA 0.506 4.856 4.350 0.001 0.000 0.312 33 T C -0.655 174.055 174.700 0.017 0.000 1.078 33 T CA -0.636 61.503 62.100 0.065 0.000 1.028 33 T CB 3.029 71.919 68.868 0.037 0.000 1.091 33 T HN -0.198 nan 8.240 nan 0.000 0.457 34 Q N 0.761 120.609 119.800 0.080 0.000 2.495 34 Q HA 0.769 5.110 4.340 0.001 0.000 0.287 34 Q C -1.282 174.765 176.000 0.079 0.000 1.078 34 Q CA -0.961 54.862 55.803 0.034 0.000 0.793 34 Q CB 3.215 31.975 28.738 0.037 0.000 1.459 34 Q HN 0.472 nan 8.270 nan 0.000 0.422 35 V N 0.564 120.483 119.914 0.009 0.000 2.612 35 V HA 0.397 4.517 4.120 0.001 0.000 0.301 35 V C -0.355 175.739 176.094 -0.001 0.000 1.046 35 V CA -0.112 62.206 62.300 0.030 0.000 0.946 35 V CB 1.959 33.748 31.823 -0.057 0.000 1.003 35 V HN 0.823 nan 8.190 nan 0.000 0.459 36 S N 4.166 119.883 115.700 0.027 0.000 2.549 36 S HA 0.392 4.862 4.470 0.001 0.000 0.279 36 S C -0.586 173.957 174.600 -0.094 0.000 1.321 36 S CA -0.469 57.729 58.200 -0.003 0.000 1.054 36 S CB 0.686 63.910 63.200 0.042 0.000 0.899 36 S HN 0.651 nan 8.310 nan 0.000 0.497 37 V N 5.304 125.126 119.914 -0.153 0.000 2.370 37 V HA 0.396 4.517 4.120 0.001 0.000 0.283 37 V C 0.349 176.333 176.094 -0.183 0.000 1.023 37 V CA -0.656 61.445 62.300 -0.332 0.000 0.857 37 V CB 1.281 32.694 31.823 -0.683 0.000 0.985 37 V HN 0.925 nan 8.190 nan 0.000 0.443 38 S N 2.655 118.299 115.700 -0.093 0.000 2.672 38 S HA 0.532 5.002 4.470 0.001 0.000 0.276 38 S C -0.483 174.312 174.600 0.326 0.000 1.207 38 S CA -0.444 57.882 58.200 0.210 0.000 1.002 38 S CB 0.686 64.073 63.200 0.312 0.000 0.998 38 S HN 0.784 nan 8.310 nan 0.000 0.542 39 H N 0.347 119.616 119.070 0.333 0.000 2.467 39 H HA 0.636 5.193 4.556 0.001 0.000 0.331 39 H C 0.277 175.789 175.328 0.306 0.000 1.120 39 H CA 0.315 56.585 56.048 0.370 0.000 1.270 39 H CB 1.475 31.486 29.762 0.414 0.000 1.466 39 H HN 0.478 nan 8.280 nan 0.000 0.504 40 T N 0.063 114.737 114.554 0.199 0.000 2.868 40 T HA 0.251 4.602 4.350 0.001 0.000 0.306 40 T C 0.721 175.413 174.700 -0.013 0.000 1.224 40 T CA -0.119 61.882 62.100 -0.165 0.000 1.012 40 T CB 0.912 69.344 68.868 -0.726 0.000 1.221 40 T HN 0.751 nan 8.240 nan 0.000 0.499 41 T N -0.163 114.288 114.554 -0.173 0.000 3.040 41 T HA 0.235 4.585 4.350 0.001 0.000 0.250 41 T C 0.818 175.525 174.700 0.012 0.000 1.058 41 T CA -0.323 61.779 62.100 0.004 0.000 0.988 41 T CB -0.163 68.708 68.868 0.005 0.000 0.993 41 T HN 0.748 nan 8.240 nan 0.000 0.519 42 R N 1.378 121.825 120.500 -0.088 0.000 2.641 42 R HA 0.312 4.652 4.340 0.001 0.000 0.269 42 R C -0.433 175.888 176.300 0.036 0.000 1.074 42 R CA -0.706 55.378 56.100 -0.026 0.000 1.133 42 R CB 0.279 30.550 30.300 -0.049 0.000 1.029 42 R HN 0.029 nan 8.270 nan 0.000 0.488 43 Q N 2.608 122.399 119.800 -0.015 0.000 2.337 43 Q HA 0.145 4.485 4.340 0.001 0.000 0.270 43 Q C -1.915 173.980 176.000 -0.176 0.000 1.002 43 Q CA -1.602 54.144 55.803 -0.094 0.000 0.888 43 Q CB 0.626 29.317 28.738 -0.078 0.000 1.222 43 Q HN 0.564 nan 8.270 nan 0.000 0.400 44 P HA 0.112 nan 4.420 nan 0.000 0.271 44 P C -0.376 176.781 177.300 -0.239 0.000 1.216 44 P CA 0.019 62.758 63.100 -0.602 0.000 0.776 44 P CB 0.925 31.854 31.700 -1.285 0.000 0.881 45 R N 2.850 123.293 120.500 -0.094 0.000 2.580 45 R HA 0.400 4.740 4.340 0.001 0.000 0.267 45 R C -1.984 174.274 176.300 -0.071 0.000 1.125 45 R CA -1.737 54.333 56.100 -0.050 0.000 1.188 45 R CB -0.916 29.394 30.300 0.016 0.000 1.155 45 R HN 0.362 nan 8.270 nan 0.000 0.586 46 P HA 0.026 nan 4.420 nan 0.000 0.267 46 P C 0.335 177.611 177.300 -0.042 0.000 1.209 46 P CA 0.947 64.020 63.100 -0.044 0.000 0.763 46 P CB 0.715 32.399 31.700 -0.026 0.000 0.816 47 G N 2.113 110.882 108.800 -0.051 0.000 2.284 47 G HA2 -0.209 3.752 3.960 0.001 0.000 0.230 47 G HA3 -0.209 3.752 3.960 0.001 0.000 0.230 47 G C 0.271 175.093 174.900 -0.130 0.000 1.021 47 G CA -0.341 44.730 45.100 -0.049 0.000 0.619 47 G HN 0.537 nan 8.290 nan 0.000 0.510 48 E N -0.173 119.900 120.200 -0.213 0.000 2.416 48 E HA 0.479 4.830 4.350 0.001 0.000 0.254 48 E C -0.196 176.312 176.600 -0.154 0.000 1.241 48 E CA 0.527 56.666 56.400 -0.434 0.000 0.969 48 E CB 1.960 31.566 29.700 -0.157 0.000 0.999 48 E HN 0.938 nan 8.360 nan 0.000 0.481 49 V N 0.828 120.763 119.914 0.035 0.000 2.852 49 V HA 0.081 4.201 4.120 0.001 0.000 0.300 49 V C -0.946 175.443 176.094 0.492 0.000 1.205 49 V CA -0.824 61.630 62.300 0.256 0.000 0.940 49 V CB 1.783 33.725 31.823 0.198 0.000 1.047 49 V HN 0.775 nan 8.190 nan 0.000 0.429 50 H N 4.805 124.158 119.070 0.472 0.000 2.964 50 H HA 0.403 4.959 4.556 0.001 0.000 0.328 50 H C 1.166 176.684 175.328 0.316 0.000 1.030 50 H CA 2.173 58.522 56.048 0.501 0.000 1.445 50 H CB 1.328 31.384 29.762 0.490 0.000 1.449 50 H HN 1.624 nan 8.280 nan 0.000 0.581 51 G N 4.062 112.805 108.800 -0.094 0.000 2.313 51 G HA2 -0.274 3.686 3.960 0.001 0.000 0.215 51 G HA3 -0.274 3.686 3.960 0.001 0.000 0.215 51 G C 1.033 175.834 174.900 -0.166 0.000 1.023 51 G CA 0.459 45.556 45.100 -0.006 0.000 0.626 51 G HN 0.600 nan 8.290 nan 0.000 0.503 52 E N -0.369 119.810 120.200 -0.035 0.000 2.075 52 E HA 0.135 4.485 4.350 0.001 0.000 0.193 52 E C 2.079 178.578 176.600 -0.169 0.000 0.950 52 E CA 0.636 57.003 56.400 -0.055 0.000 0.859 52 E CB 0.230 29.996 29.700 0.109 0.000 0.846 52 E HN 0.555 nan 8.360 nan 0.000 0.467 53 H N -1.398 117.591 119.070 -0.136 0.000 2.307 53 H HA 0.136 4.693 4.556 0.001 0.000 0.303 53 H C -0.035 174.975 175.328 -0.529 0.000 1.073 53 H CA 1.381 57.299 56.048 -0.216 0.000 1.338 53 H CB 0.047 29.851 29.762 0.071 0.000 1.389 53 H HN 0.111 nan 8.280 nan 0.000 0.503 54 Y N -2.264 117.827 120.300 -0.349 0.000 2.715 54 Y HA 0.332 4.882 4.550 0.001 0.000 0.331 54 Y C -1.126 174.202 175.900 -0.953 0.000 1.197 54 Y CA -1.339 56.334 58.100 -0.711 0.000 1.079 54 Y CB 1.484 39.374 38.460 -0.950 0.000 1.298 54 Y HN -0.113 nan 8.280 nan 0.000 0.477 55 F N 2.414 121.998 119.950 -0.610 0.000 2.310 55 F HA 0.376 4.904 4.527 0.001 0.000 0.365 55 F C -0.995 174.537 175.800 -0.446 0.000 1.080 55 F CA -0.756 56.781 58.000 -0.771 0.000 1.187 55 F CB 0.230 38.672 39.000 -0.931 0.000 1.465 55 F HN 0.232 nan 8.300 nan 0.000 0.496 56 F N 3.549 123.703 119.950 0.339 0.000 2.494 56 F HA 0.311 4.838 4.527 0.001 0.000 0.369 56 F C 0.444 176.414 175.800 0.284 0.000 1.098 56 F CA -0.634 57.544 58.000 0.296 0.000 1.154 56 F CB 0.191 39.355 39.000 0.273 0.000 1.103 56 F HN 0.058 nan 8.300 nan 0.000 0.549 57 V N 0.690 120.828 119.914 0.374 0.000 3.001 57 V HA 0.559 4.680 4.120 0.001 0.000 0.314 57 V C -0.336 175.909 176.094 0.252 0.000 1.099 57 V CA -1.264 61.216 62.300 0.300 0.000 0.989 57 V CB 1.842 33.876 31.823 0.351 0.000 1.040 57 V HN 0.564 nan 8.190 nan 0.000 0.434 58 N N 0.439 119.251 118.700 0.187 0.000 2.467 58 N HA 0.163 4.903 4.740 0.001 0.000 0.262 58 N C 0.928 176.542 175.510 0.173 0.000 1.234 58 N CA 0.301 53.447 53.050 0.160 0.000 0.952 58 N CB 0.832 39.388 38.487 0.115 0.000 1.158 58 N HN 1.104 nan 8.380 nan 0.000 0.463 59 H N 1.052 120.167 119.070 0.074 0.000 2.394 59 H HA -0.154 4.403 4.556 0.001 0.000 0.297 59 H C 0.731 176.074 175.328 0.025 0.000 1.113 59 H CA 2.061 58.128 56.048 0.032 0.000 1.277 59 H CB 0.371 30.142 29.762 0.016 0.000 1.370 59 H HN 0.547 nan 8.280 nan 0.000 0.506 60 D N -0.106 120.318 120.400 0.040 0.000 2.149 60 D HA -0.104 4.537 4.640 0.001 0.000 0.201 60 D C 1.994 178.271 176.300 -0.038 0.000 0.972 60 D CA 1.163 55.151 54.000 -0.020 0.000 0.835 60 D CB -0.053 40.776 40.800 0.048 0.000 0.966 60 D HN 0.663 nan 8.370 nan 0.000 0.476 61 E N 0.217 120.429 120.200 0.019 0.000 2.051 61 E HA -0.182 4.168 4.350 0.001 0.000 0.192 61 E C 1.999 178.600 176.600 0.002 0.000 0.991 61 E CA 0.552 56.962 56.400 0.016 0.000 0.799 61 E CB -0.291 29.451 29.700 0.070 0.000 0.748 61 E HN 0.204 nan 8.360 nan 0.000 0.449 62 F N 2.131 122.036 119.950 -0.075 0.000 2.161 62 F HA -0.205 4.322 4.527 0.001 0.000 0.300 62 F C 2.077 177.773 175.800 -0.173 0.000 1.089 62 F CA 1.412 59.381 58.000 -0.051 0.000 1.282 62 F CB 0.168 39.081 39.000 -0.146 0.000 1.010 62 F HN -0.186 nan 8.300 nan 0.000 0.485 63 K N 0.454 120.796 120.400 -0.096 0.000 2.062 63 K HA -0.121 4.199 4.320 0.001 0.000 0.205 63 K C 1.972 178.489 176.600 -0.138 0.000 1.051 63 K CA 1.414 57.602 56.287 -0.165 0.000 0.941 63 K CB -0.608 31.750 32.500 -0.237 0.000 0.719 63 K HN 0.418 nan 8.250 nan 0.000 0.440 64 E N 0.435 120.556 120.200 -0.132 0.000 2.118 64 E HA -0.154 4.196 4.350 0.001 0.000 0.195 64 E C 2.054 178.533 176.600 -0.201 0.000 0.992 64 E CA 1.252 57.572 56.400 -0.134 0.000 0.804 64 E CB -0.131 29.502 29.700 -0.112 0.000 0.741 64 E HN 0.274 nan 8.360 nan 0.000 0.458 65 M N 0.164 119.584 119.600 -0.300 0.000 2.123 65 M HA -0.113 4.367 4.480 0.001 0.000 0.263 65 M C 2.251 178.288 176.300 -0.437 0.000 1.069 65 M CA 0.874 55.868 55.300 -0.511 0.000 1.133 65 M CB -0.145 31.880 32.600 -0.958 0.000 1.356 65 M HN 0.085 nan 8.290 nan 0.000 0.415 66 I N 0.864 121.260 120.570 -0.290 0.000 2.145 66 I HA -0.318 3.852 4.170 0.001 0.000 0.244 66 I C 2.751 178.798 176.117 -0.116 0.000 1.075 66 I CA 2.207 63.403 61.300 -0.174 0.000 1.332 66 I CB -1.794 36.126 38.000 -0.134 0.000 1.033 66 I HN 0.411 nan 8.210 nan 0.000 0.410 67 S N 2.621 118.254 115.700 -0.112 0.000 2.353 67 S HA -0.232 4.238 4.470 0.001 0.000 0.222 67 S C 1.831 176.378 174.600 -0.088 0.000 1.035 67 S CA 1.183 59.339 58.200 -0.075 0.000 1.025 67 S CB -0.776 62.381 63.200 -0.071 0.000 0.902 67 S HN 0.657 nan 8.310 nan 0.000 0.440 68 R N 1.255 121.674 120.500 -0.135 0.000 2.391 68 R HA 0.192 4.532 4.340 0.001 0.000 0.225 68 R C -0.007 176.207 176.300 -0.144 0.000 1.079 68 R CA 0.684 56.704 56.100 -0.133 0.000 1.147 68 R CB -1.198 29.011 30.300 -0.152 0.000 1.103 68 R HN 0.333 nan 8.270 nan 0.000 0.499 69 D N -0.247 120.079 120.400 -0.123 0.000 2.686 69 D HA -0.243 4.398 4.640 0.001 0.000 0.235 69 D C 0.730 176.936 176.300 -0.156 0.000 1.160 69 D CA 0.878 54.823 54.000 -0.092 0.000 0.645 69 D CB -0.644 40.128 40.800 -0.047 0.000 1.039 69 D HN 0.571 nan 8.370 nan 0.000 0.423 70 A N -0.441 122.189 122.820 -0.318 0.000 2.072 70 A HA 0.177 4.498 4.320 0.001 0.000 0.216 70 A C 0.660 177.964 177.584 -0.467 0.000 1.156 70 A CA 0.391 52.151 52.037 -0.463 0.000 0.701 70 A CB 0.069 18.637 19.000 -0.719 0.000 0.816 70 A HN 0.262 nan 8.150 nan 0.000 0.458 71 F N -1.294 118.558 119.950 -0.163 0.000 2.385 71 F HA 0.446 4.973 4.527 0.001 0.000 0.336 71 F C 0.956 176.753 175.800 -0.004 0.000 1.100 71 F CA -1.096 56.844 58.000 -0.100 0.000 1.116 71 F CB 1.234 40.177 39.000 -0.094 0.000 1.166 71 F HN -0.051 nan 8.300 nan 0.000 0.511 72 L N 1.205 122.574 121.223 0.243 0.000 2.240 72 L HA 0.056 4.396 4.340 0.001 0.000 0.211 72 L C -0.016 176.937 176.870 0.137 0.000 1.106 72 L CA 1.242 56.164 54.840 0.137 0.000 0.793 72 L CB -0.493 41.629 42.059 0.104 0.000 0.927 72 L HN 0.778 nan 8.230 nan 0.000 0.446 73 E N -1.665 118.649 120.200 0.190 0.000 2.401 73 E HA 0.377 4.728 4.350 0.001 0.000 0.283 73 E C -0.965 175.731 176.600 0.160 0.000 1.053 73 E CA -0.874 55.602 56.400 0.125 0.000 0.842 73 E CB 0.585 30.302 29.700 0.028 0.000 1.222 73 E HN 0.174 nan 8.360 nan 0.000 0.429 74 H N -0.052 119.032 119.070 0.023 0.000 2.981 74 H HA 0.940 5.497 4.556 0.001 0.000 0.327 74 H C -1.686 173.676 175.328 0.057 0.000 1.342 74 H CA -0.761 55.305 56.048 0.030 0.000 1.123 74 H CB 1.095 30.877 29.762 0.032 0.000 1.851 74 H HN 1.266 nan 8.280 nan 0.000 0.531 75 A N 1.024 123.896 122.820 0.087 0.000 2.594 75 A HA 0.355 4.676 4.320 0.001 0.000 0.296 75 A C -1.366 176.188 177.584 -0.050 0.000 1.056 75 A CA -0.610 51.391 52.037 -0.061 0.000 0.693 75 A CB 1.889 20.805 19.000 -0.141 0.000 1.278 75 A HN 0.776 nan 8.150 nan 0.000 0.408 76 E N 1.313 121.384 120.200 -0.216 0.000 2.115 76 E HA 0.543 4.894 4.350 0.001 0.000 0.282 76 E C -1.325 175.119 176.600 -0.260 0.000 0.987 76 E CA -0.376 55.755 56.400 -0.449 0.000 0.797 76 E CB 1.077 30.331 29.700 -0.743 0.000 1.086 76 E HN 0.429 nan 8.360 nan 0.000 0.397 77 V N 7.049 126.863 119.914 -0.168 0.000 2.370 77 V HA 0.175 4.296 4.120 0.001 0.000 0.283 77 V C 0.057 176.107 176.094 -0.074 0.000 1.023 77 V CA -0.704 61.406 62.300 -0.317 0.000 0.857 77 V CB 0.504 32.010 31.823 -0.529 0.000 0.985 77 V HN 0.816 nan 8.190 nan 0.000 0.443 78 F N 3.637 123.568 119.950 -0.032 0.000 2.317 78 F HA -0.161 4.366 4.527 0.001 0.000 0.143 78 F C 1.040 176.831 175.800 -0.015 0.000 1.075 78 F CA 0.274 58.262 58.000 -0.021 0.000 0.767 78 F CB -1.442 37.554 39.000 -0.006 0.000 0.612 78 F HN 0.909 nan 8.300 nan 0.000 0.807 79 G N 1.005 109.920 108.800 0.193 0.000 2.659 79 G HA2 -0.237 3.724 3.960 0.001 0.000 0.202 79 G HA3 -0.237 3.724 3.960 0.001 0.000 0.202 79 G C -0.257 174.675 174.900 0.052 0.000 1.186 79 G CA 0.012 45.176 45.100 0.107 0.000 0.783 79 G HN 0.713 nan 8.290 nan 0.000 0.521 80 N N -0.521 118.220 118.700 0.068 0.000 2.525 80 N HA 0.702 5.442 4.740 0.001 0.000 0.288 80 N C -1.204 174.157 175.510 -0.248 0.000 1.242 80 N CA -0.587 52.437 53.050 -0.043 0.000 0.905 80 N CB 0.959 39.387 38.487 -0.099 0.000 1.258 80 N HN 0.262 nan 8.380 nan 0.000 0.551 81 Y N -0.032 119.970 120.300 -0.496 0.000 2.361 81 Y HA 0.451 5.002 4.550 0.001 0.000 0.332 81 Y C -0.843 174.548 175.900 -0.849 0.000 1.101 81 Y CA -0.187 57.448 58.100 -0.775 0.000 1.137 81 Y CB 0.845 38.273 38.460 -1.721 0.000 1.207 81 Y HN 0.402 nan 8.280 nan 0.000 0.463 82 Y N 0.520 120.746 120.300 -0.124 0.000 2.406 82 Y HA 0.716 5.267 4.550 0.001 0.000 0.340 82 Y C 0.302 176.336 175.900 0.224 0.000 0.975 82 Y CA -1.195 56.970 58.100 0.109 0.000 1.056 82 Y CB 2.414 40.908 38.460 0.056 0.000 1.210 82 Y HN 0.694 nan 8.280 nan 0.000 0.448 83 G N 0.370 109.335 108.800 0.274 0.000 2.718 83 G HA2 0.514 4.474 3.960 0.001 0.000 0.295 83 G HA3 0.514 4.474 3.960 0.001 0.000 0.295 83 G C -1.503 173.405 174.900 0.013 0.000 1.421 83 G CA -0.935 44.028 45.100 -0.228 0.000 0.902 83 G HN 0.343 nan 8.290 nan 0.000 0.501 84 T N 1.002 115.621 114.554 0.110 0.000 2.929 84 T HA 0.385 4.735 4.350 0.001 0.000 0.331 84 T C 0.627 175.538 174.700 0.352 0.000 1.120 84 T CA -0.128 62.116 62.100 0.240 0.000 0.973 84 T CB 0.905 69.868 68.868 0.159 0.000 1.036 84 T HN 0.652 nan 8.240 nan 0.000 0.502 85 S N 2.608 118.554 115.700 0.409 0.000 2.555 85 S HA -0.010 4.460 4.470 0.001 0.000 0.293 85 S C 1.784 176.458 174.600 0.123 0.000 1.248 85 S CA -0.488 57.834 58.200 0.203 0.000 1.096 85 S CB 0.158 63.417 63.200 0.099 0.000 0.881 85 S HN 0.782 nan 8.310 nan 0.000 0.498 86 R N 4.158 124.691 120.500 0.055 0.000 2.115 86 R HA -0.055 4.286 4.340 0.001 0.000 0.230 86 R C 1.896 178.209 176.300 0.021 0.000 1.111 86 R CA 1.967 58.091 56.100 0.040 0.000 0.976 86 R CB -0.409 29.899 30.300 0.014 0.000 0.870 86 R HN 0.770 nan 8.270 nan 0.000 0.445 87 E N 0.430 120.621 120.200 -0.015 0.000 2.153 87 E HA -0.175 4.176 4.350 0.001 0.000 0.194 87 E C 1.799 178.425 176.600 0.044 0.000 0.988 87 E CA 1.122 57.517 56.400 -0.008 0.000 0.811 87 E CB -0.104 29.566 29.700 -0.049 0.000 0.746 87 E HN 0.539 nan 8.360 nan 0.000 0.466 88 A N 0.769 123.646 122.820 0.094 0.000 1.873 88 A HA -0.137 4.184 4.320 0.001 0.000 0.215 88 A C 2.005 179.666 177.584 0.129 0.000 1.186 88 A CA 1.108 53.245 52.037 0.167 0.000 0.616 88 A CB -0.378 18.805 19.000 0.304 0.000 0.823 88 A HN 0.277 nan 8.150 nan 0.000 0.442 89 I N -0.149 120.485 120.570 0.108 0.000 2.546 89 I HA -0.092 4.078 4.170 0.001 0.000 0.255 89 I C 2.197 178.350 176.117 0.059 0.000 1.163 89 I CA 1.180 62.528 61.300 0.081 0.000 1.457 89 I CB -0.450 37.593 38.000 0.071 0.000 1.092 89 I HN 0.471 nan 8.210 nan 0.000 0.434 90 E N -0.208 120.023 120.200 0.051 0.000 2.107 90 E HA -0.197 4.153 4.350 0.001 0.000 0.191 90 E C 2.118 178.740 176.600 0.038 0.000 0.982 90 E CA 0.771 57.193 56.400 0.036 0.000 0.809 90 E CB 0.095 29.810 29.700 0.025 0.000 0.756 90 E HN 0.504 nan 8.360 nan 0.000 0.459 91 Q N -0.168 119.660 119.800 0.046 0.000 2.079 91 Q HA -0.135 4.206 4.340 0.001 0.000 0.200 91 Q C 2.315 178.346 176.000 0.052 0.000 0.974 91 Q CA 1.373 57.204 55.803 0.046 0.000 0.840 91 Q CB 0.155 28.925 28.738 0.054 0.000 0.898 91 Q HN 0.233 nan 8.270 nan 0.000 0.430 92 V N 1.314 121.266 119.914 0.063 0.000 2.307 92 V HA -0.246 3.875 4.120 0.001 0.000 0.245 92 V C 2.258 178.386 176.094 0.056 0.000 1.045 92 V CA 1.432 63.771 62.300 0.065 0.000 1.024 92 V CB -0.547 31.320 31.823 0.074 0.000 0.651 92 V HN 0.334 nan 8.190 nan 0.000 0.449 93 L N 0.380 121.632 121.223 0.048 0.000 2.187 93 L HA -0.157 4.184 4.340 0.001 0.000 0.213 93 L C 2.591 179.479 176.870 0.030 0.000 1.100 93 L CA 1.321 56.184 54.840 0.037 0.000 0.765 93 L CB -0.749 41.324 42.059 0.024 0.000 0.904 93 L HN 0.377 nan 8.230 nan 0.000 0.437 94 A N -0.254 122.585 122.820 0.030 0.000 2.121 94 A HA -0.141 4.179 4.320 0.001 0.000 0.218 94 A C 2.190 179.789 177.584 0.024 0.000 1.154 94 A CA 1.715 53.765 52.037 0.023 0.000 0.679 94 A CB -0.648 18.365 19.000 0.022 0.000 0.795 94 A HN 0.488 nan 8.150 nan 0.000 0.458 95 T N -4.665 109.910 114.554 0.035 0.000 3.163 95 T HA 0.416 4.767 4.350 0.001 0.000 0.252 95 T C 1.198 175.923 174.700 0.042 0.000 1.056 95 T CA 0.970 63.092 62.100 0.036 0.000 0.947 95 T CB -0.151 68.746 68.868 0.048 0.000 1.016 95 T HN 1.615 nan 8.240 nan 0.000 0.554 96 G N 0.551 109.375 108.800 0.039 0.000 2.136 96 G HA2 -0.214 3.746 3.960 0.001 0.000 0.242 96 G HA3 -0.214 3.746 3.960 0.001 0.000 0.242 96 G C -0.019 174.924 174.900 0.073 0.000 0.989 96 G CA -0.005 45.122 45.100 0.044 0.000 0.682 96 G HN 0.696 nan 8.290 nan 0.000 0.522 97 V N 0.756 120.719 119.914 0.081 0.000 2.567 97 V HA 0.479 4.600 4.120 0.001 0.000 0.289 97 V C 0.090 176.251 176.094 0.112 0.000 1.049 97 V CA -0.766 61.596 62.300 0.103 0.000 0.969 97 V CB 1.722 33.605 31.823 0.099 0.000 0.995 97 V HN 0.231 nan 8.190 nan 0.000 0.471 98 D N 2.442 122.935 120.400 0.154 0.000 2.225 98 D HA 0.441 5.082 4.640 0.001 0.000 0.248 98 D C -0.517 175.931 176.300 0.246 0.000 1.096 98 D CA 0.054 54.184 54.000 0.216 0.000 0.863 98 D CB 1.874 42.867 40.800 0.322 0.000 1.156 98 D HN 0.229 nan 8.370 nan 0.000 0.450 99 V N 3.185 123.211 119.914 0.186 0.000 2.459 99 V HA 0.380 4.500 4.120 0.001 0.000 0.295 99 V C -0.373 175.806 176.094 0.142 0.000 1.029 99 V CA -0.806 61.603 62.300 0.183 0.000 0.874 99 V CB 1.098 32.978 31.823 0.096 0.000 0.985 99 V HN 0.309 nan 8.190 nan 0.000 0.438 100 F N 4.512 124.518 119.950 0.093 0.000 2.411 100 F HA 0.570 5.097 4.527 0.001 0.000 0.352 100 F C -0.024 175.808 175.800 0.053 0.000 1.123 100 F CA -0.513 57.543 58.000 0.093 0.000 1.044 100 F CB 1.482 40.495 39.000 0.022 0.000 1.135 100 F HN 0.256 nan 8.300 nan 0.000 0.461 101 L N 4.453 125.763 121.223 0.145 0.000 2.298 101 L HA 0.367 4.707 4.340 0.001 0.000 0.284 101 L C -0.758 176.180 176.870 0.112 0.000 1.013 101 L CA -0.580 54.324 54.840 0.105 0.000 0.824 101 L CB 0.859 42.961 42.059 0.071 0.000 1.221 101 L HN 0.456 nan 8.230 nan 0.000 0.418 102 D N 6.903 127.355 120.400 0.087 0.000 2.347 102 D HA 0.458 5.098 4.640 0.001 0.000 0.235 102 D C -0.582 175.749 176.300 0.051 0.000 1.149 102 D CA -0.028 54.013 54.000 0.069 0.000 0.850 102 D CB 0.645 41.467 40.800 0.036 0.000 1.061 102 D HN 0.455 nan 8.370 nan 0.000 0.487 103 I N -0.073 120.537 120.570 0.068 0.000 3.195 103 I HA 0.436 4.606 4.170 0.001 0.000 0.313 103 I C -0.317 175.843 176.117 0.073 0.000 1.237 103 I CA -1.154 60.174 61.300 0.047 0.000 0.963 103 I CB 1.921 39.945 38.000 0.040 0.000 1.278 103 I HN 0.125 nan 8.210 nan 0.000 0.460 104 D N 2.026 122.437 120.400 0.019 0.000 2.383 104 D HA -0.005 4.635 4.640 0.001 0.000 0.248 104 D C 1.065 177.407 176.300 0.070 0.000 1.170 104 D CA -0.577 53.453 54.000 0.049 0.000 0.977 104 D CB 0.998 41.743 40.800 -0.092 0.000 1.120 104 D HN 0.945 nan 8.370 nan 0.000 0.481 105 W N 0.627 122.021 121.300 0.157 0.000 2.331 105 W HA -0.229 4.431 4.660 0.001 0.000 0.291 105 W C 1.354 177.843 176.519 -0.049 0.000 1.214 105 W CA 0.691 58.115 57.345 0.132 0.000 1.228 105 W CB -1.059 28.421 29.460 0.033 0.000 1.135 105 W HN 0.406 nan 8.180 nan 0.000 0.537 106 Q N 0.938 120.019 119.800 -1.198 0.000 1.967 106 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 106 Q C 2.869 178.604 176.000 -0.442 0.000 0.985 106 Q CA 2.120 57.281 55.803 -1.070 0.000 0.839 106 Q CB -1.103 26.957 28.738 -1.130 0.000 0.906 106 Q HN 0.399 nan 8.270 nan 0.000 0.423 107 G N 0.758 109.363 108.800 -0.325 0.000 2.450 107 G HA2 -0.261 3.699 3.960 0.001 0.000 0.220 107 G HA3 -0.261 3.699 3.960 0.001 0.000 0.220 107 G C 1.495 176.342 174.900 -0.088 0.000 1.130 107 G CA 0.971 45.974 45.100 -0.163 0.000 0.760 107 G HN 0.414 nan 8.290 nan 0.000 0.557 108 A N 0.523 123.312 122.820 -0.052 0.000 1.865 108 A HA -0.147 4.173 4.320 0.001 0.000 0.217 108 A C 2.330 179.872 177.584 -0.071 0.000 1.191 108 A CA 1.990 54.025 52.037 -0.003 0.000 0.623 108 A CB -0.553 18.509 19.000 0.102 0.000 0.826 108 A HN 0.443 nan 8.150 nan 0.000 0.444 109 Q N -0.727 119.021 119.800 -0.087 0.000 2.096 109 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 109 Q C 2.398 178.351 176.000 -0.077 0.000 0.982 109 Q CA 1.847 57.600 55.803 -0.083 0.000 0.850 109 Q CB -0.258 28.444 28.738 -0.059 0.000 0.901 109 Q HN 0.783 nan 8.270 nan 0.000 0.422 110 Q N 0.242 119.991 119.800 -0.085 0.000 2.020 110 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 110 Q C 2.212 178.187 176.000 -0.042 0.000 0.982 110 Q CA 1.216 56.981 55.803 -0.062 0.000 0.838 110 Q CB -0.169 28.530 28.738 -0.065 0.000 0.899 110 Q HN 0.434 nan 8.270 nan 0.000 0.423 111 I N 0.473 121.022 120.570 -0.035 0.000 2.226 111 I HA -0.281 3.889 4.170 0.001 0.000 0.245 111 I C 2.629 178.722 176.117 -0.040 0.000 1.100 111 I CA 1.159 62.446 61.300 -0.022 0.000 1.374 111 I CB -0.366 37.630 38.000 -0.007 0.000 1.057 111 I HN 0.169 nan 8.210 nan 0.000 0.413 112 R N 0.739 121.205 120.500 -0.058 0.000 2.200 112 R HA -0.248 4.093 4.340 0.001 0.000 0.234 112 R C 2.232 178.488 176.300 -0.074 0.000 1.127 112 R CA 1.424 57.479 56.100 -0.075 0.000 0.989 112 R CB -0.030 30.207 30.300 -0.105 0.000 0.869 112 R HN 0.298 nan 8.270 nan 0.000 0.459 113 Q N 0.870 120.633 119.800 -0.063 0.000 2.036 113 Q HA -0.039 4.301 4.340 0.001 0.000 0.195 113 Q C 1.274 177.240 176.000 -0.058 0.000 0.971 113 Q CA 1.713 57.481 55.803 -0.059 0.000 0.826 113 Q CB 0.165 28.875 28.738 -0.047 0.000 0.896 113 Q HN 0.195 nan 8.270 nan 0.000 0.449 114 K N -0.548 119.826 120.400 -0.044 0.000 2.504 114 K HA 0.059 4.379 4.320 0.001 0.000 0.195 114 K C -0.062 176.509 176.600 -0.048 0.000 1.036 114 K CA 0.524 56.788 56.287 -0.037 0.000 0.984 114 K CB 0.189 32.680 32.500 -0.015 0.000 0.788 114 K HN 0.279 nan 8.250 nan 0.000 0.488 115 M N 0.963 120.525 119.600 -0.063 0.000 2.297 115 M HA 0.115 4.595 4.480 0.001 0.000 0.241 115 M C -2.280 173.956 176.300 -0.106 0.000 1.106 115 M CA -0.964 54.291 55.300 -0.073 0.000 0.809 115 M CB 1.973 34.554 32.600 -0.031 0.000 2.236 115 M HN -0.215 nan 8.290 nan 0.000 0.362 116 P HA -0.121 nan 4.420 nan 0.000 0.236 116 P C 0.500 177.686 177.300 -0.189 0.000 1.172 116 P CA 1.231 64.208 63.100 -0.205 0.000 0.759 116 P CB -0.000 31.543 31.700 -0.261 0.000 0.843 117 H N -0.762 118.275 119.070 -0.055 0.000 2.575 117 H HA 0.374 4.931 4.556 0.001 0.000 0.267 117 H C 1.065 176.334 175.328 -0.099 0.000 0.966 117 H CA -0.376 55.633 56.048 -0.065 0.000 1.165 117 H CB 0.004 29.731 29.762 -0.057 0.000 1.433 117 H HN 0.120 nan 8.280 nan 0.000 0.544 118 A N 1.831 124.650 122.820 -0.002 0.000 2.386 118 A HA 0.360 4.680 4.320 0.001 0.000 0.248 118 A C 0.559 178.087 177.584 -0.094 0.000 1.082 118 A CA -0.265 51.717 52.037 -0.092 0.000 0.789 118 A CB 0.621 19.574 19.000 -0.078 0.000 1.025 118 A HN 0.136 nan 8.150 nan 0.000 0.490 119 R N 0.613 121.004 120.500 -0.182 0.000 2.668 119 R HA 0.610 4.950 4.340 0.001 0.000 0.279 119 R C -0.557 175.791 176.300 0.080 0.000 0.976 119 R CA -0.236 55.844 56.100 -0.033 0.000 0.978 119 R CB 1.686 31.942 30.300 -0.074 0.000 1.133 119 R HN 0.881 nan 8.270 nan 0.000 0.484 120 S N 1.255 117.098 115.700 0.239 0.000 2.538 120 S HA 0.676 5.146 4.470 0.001 0.000 0.288 120 S C -0.195 174.740 174.600 0.558 0.000 1.108 120 S CA -0.862 57.552 58.200 0.356 0.000 0.971 120 S CB 1.398 64.731 63.200 0.221 0.000 1.041 120 S HN 0.471 nan 8.310 nan 0.000 0.483 121 I N 2.414 123.303 120.570 0.532 0.000 2.509 121 I HA 0.536 4.706 4.170 0.001 0.000 0.293 121 I C -1.355 174.922 176.117 0.267 0.000 1.020 121 I CA -0.697 60.858 61.300 0.424 0.000 1.088 121 I CB 1.903 40.057 38.000 0.256 0.000 1.267 121 I HN 0.697 nan 8.210 nan 0.000 0.430 122 F N 6.630 126.584 119.950 0.008 0.000 2.467 122 F HA 0.630 5.158 4.527 0.001 0.000 0.336 122 F C -0.747 175.008 175.800 -0.076 0.000 1.123 122 F CA -0.628 57.224 58.000 -0.246 0.000 0.964 122 F CB 1.216 39.959 39.000 -0.427 0.000 1.136 122 F HN 0.161 nan 8.300 nan 0.000 0.447 123 I N 6.246 126.539 120.570 -0.462 0.000 2.392 123 I HA 0.420 4.591 4.170 0.001 0.000 0.295 123 I C -0.733 175.248 176.117 -0.227 0.000 0.985 123 I CA -0.248 60.915 61.300 -0.229 0.000 1.221 123 I CB 1.455 39.336 38.000 -0.200 0.000 1.366 123 I HN 0.446 nan 8.210 nan 0.000 0.467 124 L N 7.166 128.369 121.223 -0.034 0.000 2.341 124 L HA 0.644 4.985 4.340 0.001 0.000 0.267 124 L C -2.342 174.524 176.870 -0.008 0.000 1.009 124 L CA -1.833 53.016 54.840 0.016 0.000 0.819 124 L CB 2.594 44.694 42.059 0.069 0.000 1.323 124 L HN 0.352 nan 8.230 nan 0.000 0.425 125 P HA 0.180 nan 4.420 nan 0.000 0.276 125 P C -2.380 174.918 177.300 -0.004 0.000 1.244 125 P CA -1.422 61.677 63.100 -0.002 0.000 0.801 125 P CB 0.595 32.297 31.700 0.002 0.000 1.006 126 P HA -0.041 nan 4.420 nan 0.000 0.229 126 P C 0.143 177.438 177.300 -0.009 0.000 1.160 126 P CA 0.896 63.993 63.100 -0.005 0.000 0.777 126 P CB 0.296 31.997 31.700 0.001 0.000 0.814 127 S N -2.804 112.892 115.700 -0.007 0.000 2.636 127 S HA 0.321 4.791 4.470 0.001 0.000 0.266 127 S C 0.492 175.088 174.600 -0.006 0.000 1.147 127 S CA -0.888 57.306 58.200 -0.009 0.000 0.815 127 S CB 1.560 64.756 63.200 -0.007 0.000 1.119 127 S HN -0.210 nan 8.310 nan 0.000 0.470 128 K N -0.029 120.366 120.400 -0.007 0.000 2.103 128 K HA 0.218 4.538 4.320 0.001 0.000 0.204 128 K C 1.733 178.333 176.600 -0.001 0.000 1.052 128 K CA 1.227 57.512 56.287 -0.004 0.000 0.945 128 K CB -0.422 32.075 32.500 -0.005 0.000 0.722 128 K HN 0.652 nan 8.250 nan 0.000 0.443 129 I N 0.843 121.412 120.570 -0.002 0.000 2.163 129 I HA -0.263 3.908 4.170 0.001 0.000 0.243 129 I C 2.303 178.421 176.117 0.001 0.000 1.085 129 I CA 1.255 62.555 61.300 -0.000 0.000 1.347 129 I CB -0.224 37.775 38.000 -0.001 0.000 1.044 129 I HN 0.225 nan 8.210 nan 0.000 0.408 130 E N 1.216 121.417 120.200 0.001 0.000 2.106 130 E HA -0.222 4.129 4.350 0.001 0.000 0.192 130 E C 1.954 178.557 176.600 0.004 0.000 0.984 130 E CA 1.067 57.469 56.400 0.003 0.000 0.806 130 E CB -0.260 29.443 29.700 0.004 0.000 0.750 130 E HN 0.320 nan 8.360 nan 0.000 0.458 131 L N 1.135 122.361 121.223 0.004 0.000 2.017 131 L HA -0.157 4.183 4.340 0.001 0.000 0.208 131 L C 1.989 178.863 176.870 0.007 0.000 1.073 131 L CA 2.467 57.312 54.840 0.007 0.000 0.745 131 L CB -0.934 41.130 42.059 0.008 0.000 0.894 131 L HN 0.256 nan 8.230 nan 0.000 0.432 132 D N -0.397 120.007 120.400 0.006 0.000 2.092 132 D HA -0.312 4.328 4.640 0.001 0.000 0.193 132 D C 2.298 178.601 176.300 0.005 0.000 0.994 132 D CA 1.744 55.748 54.000 0.006 0.000 0.828 132 D CB -0.106 40.697 40.800 0.005 0.000 0.963 132 D HN 0.412 nan 8.370 nan 0.000 0.450 133 R N 0.288 120.790 120.500 0.003 0.000 2.096 133 R HA -0.151 4.189 4.340 0.001 0.000 0.240 133 R C 2.700 179.001 176.300 0.002 0.000 1.139 133 R CA 1.491 57.593 56.100 0.002 0.000 0.952 133 R CB -0.043 30.258 30.300 0.001 0.000 0.854 133 R HN 0.156 nan 8.270 nan 0.000 0.436 134 R N 0.061 120.563 120.500 0.003 0.000 2.092 134 R HA -0.083 4.257 4.340 0.001 0.000 0.231 134 R C 2.448 178.751 176.300 0.004 0.000 1.119 134 R CA 1.377 57.479 56.100 0.002 0.000 0.970 134 R CB -0.313 29.990 30.300 0.005 0.000 0.864 134 R HN 0.286 nan 8.270 nan 0.000 0.440 135 L N 0.342 121.569 121.223 0.008 0.000 2.017 135 L HA -0.157 4.184 4.340 0.001 0.000 0.208 135 L C 2.375 179.251 176.870 0.010 0.000 1.073 135 L CA 1.327 56.174 54.840 0.011 0.000 0.745 135 L CB -0.326 41.741 42.059 0.014 0.000 0.894 135 L HN 0.140 nan 8.230 nan 0.000 0.432 136 R N 0.117 120.621 120.500 0.008 0.000 2.316 136 R HA -0.104 4.237 4.340 0.001 0.000 0.232 136 R C 1.499 177.802 176.300 0.005 0.000 1.137 136 R CA 0.434 56.538 56.100 0.007 0.000 1.012 136 R CB -0.653 29.650 30.300 0.004 0.000 0.859 136 R HN 0.567 nan 8.270 nan 0.000 0.474 137 G N 1.480 110.282 108.800 0.003 0.000 2.684 137 G HA2 -0.459 3.501 3.960 0.001 0.000 0.332 137 G HA3 -0.459 3.501 3.960 0.001 0.000 0.332 137 G C 0.657 175.556 174.900 -0.002 0.000 1.306 137 G CA 0.960 46.061 45.100 0.001 0.000 1.002 137 G HN 0.351 nan 8.290 nan 0.000 0.545 138 R N 2.412 122.912 120.500 -0.001 0.000 2.357 138 R HA 0.293 4.633 4.340 0.001 0.000 0.202 138 R C 2.020 178.319 176.300 -0.002 0.000 1.047 138 R CA 1.907 58.005 56.100 -0.003 0.000 1.034 138 R CB -0.944 29.355 30.300 -0.002 0.000 0.875 138 R HN 2.221 nan 8.270 nan 0.000 0.473 139 G N 0.272 109.072 108.800 -0.000 0.000 2.198 139 G HA2 -0.303 3.658 3.960 0.001 0.000 0.257 139 G HA3 -0.303 3.658 3.960 0.001 0.000 0.257 139 G C -0.370 174.531 174.900 0.001 0.000 1.042 139 G CA 0.452 45.553 45.100 0.000 0.000 0.791 139 G HN 0.509 nan 8.290 nan 0.000 0.502 140 Q N 0.172 119.973 119.800 0.002 0.000 3.048 140 Q HA 0.376 4.716 4.340 0.001 0.000 0.337 140 Q C -1.124 174.878 176.000 0.004 0.000 0.845 140 Q CA -0.499 55.305 55.803 0.002 0.000 0.942 140 Q CB 1.303 30.041 28.738 0.001 0.000 1.454 140 Q HN 0.389 nan 8.270 nan 0.000 0.392 141 D N 0.714 121.117 120.400 0.005 0.000 2.661 141 D HA 0.174 4.815 4.640 0.001 0.000 0.228 141 D C -0.484 175.820 176.300 0.007 0.000 1.210 141 D CA -0.305 53.699 54.000 0.008 0.000 0.826 141 D CB 2.203 43.009 40.800 0.010 0.000 1.542 141 D HN 0.290 nan 8.370 nan 0.000 0.447 142 S N 0.743 116.448 115.700 0.008 0.000 2.549 142 S HA 0.069 4.540 4.470 0.001 0.000 0.279 142 S C 1.133 175.738 174.600 0.009 0.000 1.321 142 S CA -0.435 57.770 58.200 0.008 0.000 1.054 142 S CB 1.461 64.666 63.200 0.009 0.000 0.899 142 S HN 0.328 nan 8.310 nan 0.000 0.497 143 E N 1.934 122.139 120.200 0.008 0.000 2.284 143 E HA -0.199 4.151 4.350 0.001 0.000 0.200 143 E C 1.341 177.947 176.600 0.010 0.000 1.008 143 E CA 1.413 57.818 56.400 0.008 0.000 0.829 143 E CB -0.132 29.572 29.700 0.007 0.000 0.744 143 E HN 0.786 nan 8.360 nan 0.000 0.491 144 E N -0.161 120.045 120.200 0.011 0.000 2.072 144 E HA -0.076 4.275 4.350 0.001 0.000 0.190 144 E C 2.240 178.850 176.600 0.016 0.000 0.982 144 E CA 0.524 56.931 56.400 0.013 0.000 0.803 144 E CB -0.240 29.468 29.700 0.012 0.000 0.755 144 E HN 0.027 nan 8.360 nan 0.000 0.453 145 V N 1.236 121.160 119.914 0.016 0.000 2.427 145 V HA -0.210 3.910 4.120 0.001 0.000 0.248 145 V C 2.047 178.153 176.094 0.021 0.000 1.051 145 V CA 1.063 63.375 62.300 0.020 0.000 1.048 145 V CB -0.401 31.434 31.823 0.020 0.000 0.666 145 V HN 0.253 nan 8.190 nan 0.000 0.456 146 I N 0.941 121.521 120.570 0.017 0.000 2.142 146 I HA -0.226 3.944 4.170 0.001 0.000 0.240 146 I C 2.779 178.907 176.117 0.018 0.000 1.078 146 I CA 2.031 63.341 61.300 0.017 0.000 1.343 146 I CB -1.707 36.300 38.000 0.013 0.000 1.046 146 I HN 0.316 nan 8.210 nan 0.000 0.405 147 A N 0.422 123.251 122.820 0.016 0.000 1.986 147 A HA -0.275 4.046 4.320 0.001 0.000 0.220 147 A C 2.459 180.055 177.584 0.020 0.000 1.171 147 A CA 2.074 54.120 52.037 0.016 0.000 0.640 147 A CB -0.601 18.407 19.000 0.013 0.000 0.811 147 A HN 0.444 nan 8.150 nan 0.000 0.451 148 K N -0.727 119.687 120.400 0.023 0.000 2.021 148 K HA -0.051 4.270 4.320 0.001 0.000 0.205 148 K C 2.318 178.938 176.600 0.034 0.000 1.047 148 K CA 0.845 57.149 56.287 0.029 0.000 0.943 148 K CB -0.168 32.351 32.500 0.032 0.000 0.725 148 K HN 0.424 nan 8.250 nan 0.000 0.439 149 R N 0.184 120.704 120.500 0.033 0.000 2.096 149 R HA -0.150 4.190 4.340 0.001 0.000 0.235 149 R C 2.325 178.645 176.300 0.035 0.000 1.127 149 R CA 1.648 57.770 56.100 0.037 0.000 0.968 149 R CB -0.322 29.998 30.300 0.033 0.000 0.861 149 R HN 0.241 nan 8.270 nan 0.000 0.440 150 M N 0.745 120.362 119.600 0.028 0.000 2.159 150 M HA -0.063 4.418 4.480 0.001 0.000 0.263 150 M C 2.053 178.369 176.300 0.027 0.000 1.063 150 M CA 1.715 57.029 55.300 0.025 0.000 1.110 150 M CB -0.198 32.413 32.600 0.018 0.000 1.374 150 M HN 0.106 nan 8.290 nan 0.000 0.411 151 A N -0.593 122.243 122.820 0.027 0.000 1.898 151 A HA -0.208 4.112 4.320 0.001 0.000 0.216 151 A C 2.179 179.785 177.584 0.037 0.000 1.181 151 A CA 1.768 53.821 52.037 0.026 0.000 0.620 151 A CB -0.943 18.071 19.000 0.025 0.000 0.819 151 A HN 0.719 nan 8.150 nan 0.000 0.442 152 Q N -0.516 119.314 119.800 0.050 0.000 2.170 152 Q HA -0.122 4.218 4.340 0.001 0.000 0.203 152 Q C 2.104 178.154 176.000 0.084 0.000 0.976 152 Q CA 1.420 57.267 55.803 0.073 0.000 0.858 152 Q CB -0.298 28.484 28.738 0.073 0.000 0.907 152 Q HN 0.620 nan 8.270 nan 0.000 0.433 153 A N -0.181 122.679 122.820 0.067 0.000 1.873 153 A HA -0.108 4.213 4.320 0.001 0.000 0.215 153 A C 2.172 179.800 177.584 0.072 0.000 1.186 153 A CA 1.382 53.463 52.037 0.074 0.000 0.616 153 A CB -0.693 18.338 19.000 0.052 0.000 0.823 153 A HN 0.285 nan 8.150 nan 0.000 0.442 154 V N 0.200 120.138 119.914 0.041 0.000 2.392 154 V HA -0.276 3.845 4.120 0.001 0.000 0.249 154 V C 3.014 179.100 176.094 -0.013 0.000 1.059 154 V CA 1.905 64.214 62.300 0.016 0.000 1.051 154 V CB -1.456 30.366 31.823 -0.001 0.000 0.658 154 V HN 0.618 nan 8.190 nan 0.000 0.455 155 A N 0.202 123.018 122.820 -0.007 0.000 1.851 155 A HA -0.301 4.019 4.320 0.001 0.000 0.216 155 A C 2.219 179.747 177.584 -0.095 0.000 1.195 155 A CA 2.234 54.234 52.037 -0.061 0.000 0.622 155 A CB -0.677 18.337 19.000 0.024 0.000 0.831 155 A HN 0.536 nan 8.150 nan 0.000 0.444 156 E N -0.124 120.125 120.200 0.082 0.000 2.070 156 E HA -0.215 4.136 4.350 0.001 0.000 0.197 156 E C 1.969 178.728 176.600 0.265 0.000 1.004 156 E CA 2.054 58.597 56.400 0.239 0.000 0.805 156 E CB -0.380 29.508 29.700 0.314 0.000 0.744 156 E HN 0.629 nan 8.360 nan 0.000 0.451 157 M N -0.192 119.538 119.600 0.217 0.000 2.446 157 M HA -0.100 4.380 4.480 0.001 0.000 0.263 157 M C 2.050 178.353 176.300 0.005 0.000 1.066 157 M CA 0.934 56.367 55.300 0.220 0.000 1.087 157 M CB 0.014 32.720 32.600 0.177 0.000 1.406 157 M HN 0.006 nan 8.290 nan 0.000 0.459 158 S N -0.652 114.932 115.700 -0.193 0.000 2.399 158 S HA -0.118 4.353 4.470 0.001 0.000 0.231 158 S C 1.354 175.634 174.600 -0.533 0.000 1.022 158 S CA 0.892 58.864 58.200 -0.381 0.000 0.983 158 S CB -0.469 62.350 63.200 -0.634 0.000 0.803 158 S HN 0.535 nan 8.310 nan 0.000 0.480 159 H N 0.234 119.134 119.070 -0.283 0.000 2.533 159 H HA 0.084 4.640 4.556 0.001 0.000 0.271 159 H C 1.684 176.802 175.328 -0.349 0.000 1.000 159 H CA 0.437 56.325 56.048 -0.267 0.000 1.149 159 H CB -0.470 29.230 29.762 -0.103 0.000 1.375 159 H HN 0.717 nan 8.280 nan 0.000 0.582 160 Y N 1.120 121.061 120.300 -0.597 0.000 2.151 160 Y HA -0.211 4.340 4.550 0.001 0.000 0.284 160 Y C 2.425 178.179 175.900 -0.242 0.000 1.166 160 Y CA 1.097 58.630 58.100 -0.946 0.000 1.163 160 Y CB -0.750 37.229 38.460 -0.801 0.000 0.974 160 Y HN 0.059 nan 8.280 nan 0.000 0.511 161 A N 0.638 122.735 122.820 -1.206 0.000 2.178 161 A HA -0.162 4.158 4.320 0.001 0.000 0.218 161 A C 1.951 179.393 177.584 -0.236 0.000 1.157 161 A CA 1.501 53.117 52.037 -0.702 0.000 0.689 161 A CB -0.790 17.716 19.000 -0.822 0.000 0.787 161 A HN 0.726 nan 8.150 nan 0.000 0.465 162 E N -1.638 118.482 120.200 -0.133 0.000 2.358 162 E HA -0.018 4.333 4.350 0.001 0.000 0.195 162 E C -0.370 176.143 176.600 -0.146 0.000 1.010 162 E CA 0.083 56.413 56.400 -0.116 0.000 0.856 162 E CB -0.020 29.609 29.700 -0.119 0.000 0.795 162 E HN 0.761 nan 8.360 nan 0.000 0.504 163 Y N 0.655 120.942 120.300 -0.022 0.000 2.334 163 Y HA 0.032 4.582 4.550 0.001 0.000 0.325 163 Y C 1.418 177.342 175.900 0.041 0.000 1.308 163 Y CA -0.489 57.657 58.100 0.077 0.000 1.389 163 Y CB 0.571 39.158 38.460 0.213 0.000 1.328 163 Y HN -0.164 nan 8.280 nan 0.000 0.532 164 D N -0.380 120.142 120.400 0.202 0.000 2.149 164 D HA -0.068 4.573 4.640 0.001 0.000 0.206 164 D C -0.547 175.642 176.300 -0.185 0.000 0.967 164 D CA 1.494 55.474 54.000 -0.033 0.000 0.848 164 D CB 0.085 40.856 40.800 -0.049 0.000 0.998 164 D HN 0.371 nan 8.370 nan 0.000 0.474 165 Y N -0.389 120.044 120.300 0.221 0.000 2.485 165 Y HA 0.483 5.034 4.550 0.001 0.000 0.345 165 Y C -0.370 175.659 175.900 0.215 0.000 0.998 165 Y CA -1.171 57.040 58.100 0.186 0.000 1.059 165 Y CB 1.908 40.465 38.460 0.161 0.000 1.234 165 Y HN -0.254 nan 8.280 nan 0.000 0.461 166 L N 3.933 125.349 121.223 0.322 0.000 2.376 166 L HA 0.651 4.991 4.340 0.001 0.000 0.275 166 L C -1.516 175.462 176.870 0.181 0.000 0.987 166 L CA -0.501 54.495 54.840 0.259 0.000 0.828 166 L CB 0.918 43.105 42.059 0.213 0.000 1.249 166 L HN 0.569 nan 8.230 nan 0.000 0.409 167 I N 5.457 126.109 120.570 0.136 0.000 2.404 167 I HA 0.398 4.568 4.170 0.001 0.000 0.293 167 I C -0.708 175.428 176.117 0.032 0.000 0.992 167 I CA -0.939 60.398 61.300 0.062 0.000 1.149 167 I CB 2.074 40.084 38.000 0.016 0.000 1.315 167 I HN 0.243 nan 8.210 nan 0.000 0.446 168 V N 6.117 126.041 119.914 0.016 0.000 2.318 168 V HA 0.157 4.278 4.120 0.001 0.000 0.271 168 V C 0.500 176.586 176.094 -0.012 0.000 1.030 168 V CA -0.620 61.682 62.300 0.002 0.000 0.844 168 V CB 0.990 32.813 31.823 -0.000 0.000 1.015 168 V HN 0.630 nan 8.190 nan 0.000 0.460 169 N N 4.259 122.948 118.700 -0.018 0.000 2.819 169 N HA -0.015 4.726 4.740 0.001 0.000 0.284 169 N C 0.665 176.179 175.510 0.007 0.000 1.196 169 N CA 0.251 53.290 53.050 -0.018 0.000 1.114 169 N CB 0.434 38.913 38.487 -0.014 0.000 1.437 169 N HN 0.714 nan 8.380 nan 0.000 0.518 170 D N 0.747 121.150 120.400 0.004 0.000 2.178 170 D HA -0.087 4.554 4.640 0.001 0.000 0.217 170 D C -0.353 175.967 176.300 0.033 0.000 0.992 170 D CA 0.836 54.844 54.000 0.014 0.000 0.895 170 D CB 0.195 40.999 40.800 0.007 0.000 1.031 170 D HN 0.468 nan 8.370 nan 0.000 0.453 171 D N -0.470 119.948 120.400 0.030 0.000 2.233 171 D HA -0.024 4.617 4.640 0.001 0.000 0.240 171 D C 0.990 177.337 176.300 0.079 0.000 1.074 171 D CA -0.571 53.465 54.000 0.059 0.000 0.838 171 D CB 0.998 41.821 40.800 0.038 0.000 1.124 171 D HN -0.037 nan 8.370 nan 0.000 0.475 172 F N 4.065 124.001 119.950 -0.024 0.000 2.043 172 F HA -0.285 4.242 4.527 0.001 0.000 0.297 172 F C 1.813 177.594 175.800 -0.032 0.000 1.118 172 F CA 1.841 59.824 58.000 -0.030 0.000 1.202 172 F CB 0.038 39.019 39.000 -0.031 0.000 0.965 172 F HN 0.449 nan 8.300 nan 0.000 0.482 173 D N -0.467 119.993 120.400 0.099 0.000 2.127 173 D HA -0.205 4.436 4.640 0.001 0.000 0.190 173 D C 2.193 178.425 176.300 -0.113 0.000 1.000 173 D CA 2.494 56.482 54.000 -0.020 0.000 0.839 173 D CB -0.580 40.251 40.800 0.052 0.000 0.955 173 D HN 0.323 nan 8.370 nan 0.000 0.446 174 T N 1.104 115.619 114.554 -0.064 0.000 2.653 174 T HA -0.214 4.137 4.350 0.001 0.000 0.268 174 T C 1.984 176.614 174.700 -0.117 0.000 1.035 174 T CA 1.929 63.987 62.100 -0.069 0.000 1.154 174 T CB -0.396 68.450 68.868 -0.036 0.000 0.862 174 T HN 0.251 nan 8.240 nan 0.000 0.441 175 A N 1.161 123.883 122.820 -0.164 0.000 1.908 175 A HA -0.032 4.288 4.320 0.001 0.000 0.218 175 A C 2.246 179.665 177.584 -0.276 0.000 1.181 175 A CA 1.499 53.412 52.037 -0.205 0.000 0.627 175 A CB -0.796 18.062 19.000 -0.236 0.000 0.818 175 A HN 0.437 nan 8.150 nan 0.000 0.445 176 L N -0.360 120.617 121.223 -0.411 0.000 2.201 176 L HA -0.060 4.281 4.340 0.001 0.000 0.212 176 L C 2.220 178.954 176.870 -0.225 0.000 1.105 176 L CA 2.592 57.200 54.840 -0.387 0.000 0.775 176 L CB -0.785 40.987 42.059 -0.478 0.000 0.913 176 L HN 0.339 nan 8.230 nan 0.000 0.440 177 T N -0.918 113.533 114.554 -0.171 0.000 2.851 177 T HA -0.093 4.257 4.350 0.001 0.000 0.262 177 T C 1.471 176.110 174.700 -0.101 0.000 1.043 177 T CA 1.169 63.201 62.100 -0.113 0.000 1.140 177 T CB -0.236 68.585 68.868 -0.079 0.000 0.872 177 T HN 0.367 nan 8.240 nan 0.000 0.446 178 D N 1.167 121.508 120.400 -0.099 0.000 2.104 178 D HA -0.076 4.565 4.640 0.001 0.000 0.194 178 D C 2.094 178.334 176.300 -0.102 0.000 0.994 178 D CA 0.789 54.743 54.000 -0.076 0.000 0.830 178 D CB -0.338 40.427 40.800 -0.058 0.000 0.959 178 D HN 0.133 nan 8.370 nan 0.000 0.452 179 L N 1.677 122.823 121.223 -0.128 0.000 1.955 179 L HA -0.195 4.145 4.340 0.001 0.000 0.213 179 L C 2.148 178.929 176.870 -0.147 0.000 1.072 179 L CA 1.876 56.634 54.840 -0.138 0.000 0.755 179 L CB -0.570 41.395 42.059 -0.156 0.000 0.888 179 L HN -0.111 nan 8.230 nan 0.000 0.432 180 K N -1.462 118.851 120.400 -0.145 0.000 2.127 180 K HA -0.215 4.106 4.320 0.001 0.000 0.208 180 K C 1.890 178.430 176.600 -0.101 0.000 1.047 180 K CA 2.034 58.246 56.287 -0.125 0.000 0.927 180 K CB -0.475 31.958 32.500 -0.111 0.000 0.716 180 K HN 0.448 nan 8.250 nan 0.000 0.450 181 T N 1.557 116.056 114.554 -0.092 0.000 2.708 181 T HA -0.092 4.258 4.350 0.001 0.000 0.266 181 T C 1.894 176.542 174.700 -0.087 0.000 1.037 181 T CA 1.151 63.211 62.100 -0.067 0.000 1.146 181 T CB -0.181 68.659 68.868 -0.047 0.000 0.865 181 T HN 0.150 nan 8.240 nan 0.000 0.435 182 I N 0.934 121.409 120.570 -0.159 0.000 2.163 182 I HA -0.189 3.982 4.170 0.001 0.000 0.243 182 I C 2.226 178.229 176.117 -0.190 0.000 1.085 182 I CA 0.990 62.123 61.300 -0.280 0.000 1.347 182 I CB -0.463 37.216 38.000 -0.535 0.000 1.044 182 I HN 0.194 nan 8.210 nan 0.000 0.408 183 I N 0.675 121.128 120.570 -0.196 0.000 2.076 183 I HA -0.322 3.848 4.170 0.001 0.000 0.237 183 I C 2.683 178.794 176.117 -0.011 0.000 1.059 183 I CA 1.656 62.876 61.300 -0.134 0.000 1.317 183 I CB -1.437 36.492 38.000 -0.119 0.000 1.037 183 I HN 0.302 nan 8.210 nan 0.000 0.398 184 R N 0.845 121.333 120.500 -0.020 0.000 2.103 184 R HA -0.214 4.127 4.340 0.001 0.000 0.242 184 R C 2.337 178.657 176.300 0.032 0.000 1.142 184 R CA 2.040 58.146 56.100 0.010 0.000 0.960 184 R CB -0.227 30.072 30.300 -0.003 0.000 0.858 184 R HN 0.381 nan 8.270 nan 0.000 0.439 185 A N 1.118 123.953 122.820 0.025 0.000 1.883 185 A HA -0.179 4.141 4.320 0.001 0.000 0.217 185 A C 1.971 179.602 177.584 0.077 0.000 1.186 185 A CA 1.605 53.672 52.037 0.051 0.000 0.624 185 A CB -0.511 18.522 19.000 0.055 0.000 0.822 185 A HN 0.397 nan 8.150 nan 0.000 0.444 186 E N -0.130 120.128 120.200 0.097 0.000 2.118 186 E HA -0.191 4.160 4.350 0.001 0.000 0.195 186 E C 2.071 178.732 176.600 0.100 0.000 0.992 186 E CA 1.063 57.540 56.400 0.128 0.000 0.804 186 E CB -0.327 29.496 29.700 0.205 0.000 0.741 186 E HN 0.590 nan 8.360 nan 0.000 0.458 187 R N 0.129 120.685 120.500 0.094 0.000 2.285 187 R HA 0.018 4.359 4.340 0.001 0.000 0.213 187 R C 1.952 178.296 176.300 0.073 0.000 1.068 187 R CA 0.320 56.467 56.100 0.079 0.000 1.004 187 R CB -0.037 30.307 30.300 0.074 0.000 0.873 187 R HN 0.133 nan 8.270 nan 0.000 0.467 188 L N 0.339 121.605 121.223 0.072 0.000 2.607 188 L HA 0.107 4.448 4.340 0.001 0.000 0.228 188 L C 0.515 177.424 176.870 0.064 0.000 1.123 188 L CA -0.209 54.673 54.840 0.070 0.000 0.890 188 L CB 0.062 42.158 42.059 0.061 0.000 1.103 188 L HN -0.019 nan 8.230 nan 0.000 0.468 189 R N 0.073 120.610 120.500 0.062 0.000 2.734 189 R HA -0.051 4.290 4.340 0.001 0.000 0.266 189 R C 1.111 177.438 176.300 0.045 0.000 1.044 189 R CA -0.038 56.093 56.100 0.051 0.000 1.128 189 R CB 0.488 30.815 30.300 0.046 0.000 1.010 189 R HN -0.000 nan 8.270 nan 0.000 0.461 190 M N 2.175 121.796 119.600 0.036 0.000 2.080 190 M HA -0.234 4.247 4.480 0.001 0.000 0.260 190 M C 1.992 178.309 176.300 0.029 0.000 1.068 190 M CA 2.263 57.583 55.300 0.033 0.000 1.109 190 M CB -0.465 32.149 32.600 0.024 0.000 1.342 190 M HN 0.740 nan 8.290 nan 0.000 0.405 191 S N 0.073 115.782 115.700 0.015 0.000 2.359 191 S HA -0.193 4.278 4.470 0.001 0.000 0.224 191 S C 2.099 176.704 174.600 0.009 0.000 1.035 191 S CA 1.191 59.393 58.200 0.003 0.000 1.018 191 S CB -0.772 62.417 63.200 -0.019 0.000 0.876 191 S HN 0.513 nan 8.310 nan 0.000 0.448 192 R N 0.974 121.483 120.500 0.016 0.000 2.062 192 R HA 0.057 4.398 4.340 0.001 0.000 0.231 192 R C 2.682 179.001 176.300 0.032 0.000 1.136 192 R CA 1.346 57.457 56.100 0.019 0.000 0.948 192 R CB -0.850 29.469 30.300 0.031 0.000 0.845 192 R HN 0.498 nan 8.270 nan 0.000 0.430 193 Q N 0.897 120.737 119.800 0.068 0.000 2.124 193 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 193 Q C 1.987 178.071 176.000 0.140 0.000 0.977 193 Q CA 1.142 57.030 55.803 0.141 0.000 0.850 193 Q CB -0.245 28.590 28.738 0.163 0.000 0.901 193 Q HN 0.314 nan 8.270 nan 0.000 0.429 194 K N 0.466 120.914 120.400 0.079 0.000 2.103 194 K HA -0.238 4.083 4.320 0.001 0.000 0.207 194 K C 2.031 178.658 176.600 0.044 0.000 1.048 194 K CA 1.475 57.799 56.287 0.062 0.000 0.930 194 K CB 0.193 32.713 32.500 0.034 0.000 0.716 194 K HN 0.019 nan 8.250 nan 0.000 0.444 195 Q N 0.897 120.709 119.800 0.019 0.000 1.969 195 Q HA -0.105 4.235 4.340 0.001 0.000 0.198 195 Q C 2.060 178.038 176.000 -0.038 0.000 0.978 195 Q CA 1.597 57.396 55.803 -0.007 0.000 0.830 195 Q CB -0.205 28.525 28.738 -0.015 0.000 0.896 195 Q HN 0.191 nan 8.270 nan 0.000 0.431 196 R N -1.065 119.382 120.500 -0.088 0.000 2.103 196 R HA -0.173 4.168 4.340 0.001 0.000 0.242 196 R C 0.608 176.718 176.300 -0.317 0.000 1.142 196 R CA 1.873 57.832 56.100 -0.236 0.000 0.960 196 R CB -0.210 29.871 30.300 -0.365 0.000 0.858 196 R HN 0.463 nan 8.270 nan 0.000 0.439 197 H N -0.345 118.728 119.070 0.005 0.000 2.577 197 H HA 0.066 4.622 4.556 0.001 0.000 0.306 197 H C 0.594 175.923 175.328 0.002 0.000 1.109 197 H CA -0.257 55.793 56.048 0.004 0.000 1.063 197 H CB 0.390 30.155 29.762 0.005 0.000 1.535 197 H HN 0.265 nan 8.280 nan 0.000 0.532 198 D N 1.394 121.832 120.400 0.064 0.000 2.087 198 D HA -0.214 4.426 4.640 0.001 0.000 0.192 198 D C 2.280 178.606 176.300 0.044 0.000 0.993 198 D CA 1.420 55.446 54.000 0.043 0.000 0.828 198 D CB 0.244 41.053 40.800 0.015 0.000 0.968 198 D HN 0.456 nan 8.370 nan 0.000 0.448 199 A N 1.055 123.897 122.820 0.037 0.000 1.873 199 A HA -0.204 4.116 4.320 0.001 0.000 0.218 199 A C 2.361 179.970 177.584 0.042 0.000 1.193 199 A CA 2.049 54.105 52.037 0.032 0.000 0.629 199 A CB -1.105 17.909 19.000 0.024 0.000 0.826 199 A HN 0.421 nan 8.150 nan 0.000 0.447 200 L N 0.153 121.416 121.223 0.067 0.000 1.989 200 L HA -0.169 4.172 4.340 0.001 0.000 0.211 200 L C 2.268 179.158 176.870 0.035 0.000 1.071 200 L CA 2.069 56.943 54.840 0.057 0.000 0.749 200 L CB -0.610 41.499 42.059 0.082 0.000 0.890 200 L HN 0.465 nan 8.230 nan 0.000 0.431 201 I N -0.845 119.751 120.570 0.045 0.000 2.208 201 I HA -0.327 3.844 4.170 0.001 0.000 0.245 201 I C 2.424 178.552 176.117 0.019 0.000 1.097 201 I CA 1.369 62.685 61.300 0.026 0.000 1.363 201 I CB -0.591 37.429 38.000 0.035 0.000 1.051 201 I HN 0.302 nan 8.210 nan 0.000 0.413 202 S N 0.704 116.418 115.700 0.022 0.000 2.365 202 S HA -0.214 4.256 4.470 0.001 0.000 0.221 202 S C 2.058 176.665 174.600 0.011 0.000 1.037 202 S CA 1.316 59.525 58.200 0.015 0.000 1.060 202 S CB -0.261 62.948 63.200 0.015 0.000 0.974 202 S HN 0.288 nan 8.310 nan 0.000 0.427 203 K N 1.153 121.561 120.400 0.013 0.000 2.044 203 K HA -0.040 4.281 4.320 0.001 0.000 0.210 203 K C 2.057 178.660 176.600 0.006 0.000 1.049 203 K CA 1.196 57.488 56.287 0.009 0.000 0.927 203 K CB -0.900 31.606 32.500 0.011 0.000 0.713 203 K HN 0.368 nan 8.250 nan 0.000 0.443 204 L N 0.634 121.860 121.223 0.005 0.000 2.083 204 L HA -0.146 4.195 4.340 0.001 0.000 0.209 204 L C 1.512 178.382 176.870 0.001 0.000 1.083 204 L CA 0.699 55.539 54.840 0.001 0.000 0.752 204 L CB -0.327 41.730 42.059 -0.004 0.000 0.899 204 L HN 0.086 nan 8.230 nan 0.000 0.433 205 L N 0.000 121.225 121.223 0.003 0.000 2.949 205 L HA 0.000 4.340 4.340 0.001 0.000 0.249 205 L CA 0.000 54.842 54.840 0.003 0.000 0.813 205 L CB 0.000 42.061 42.059 0.004 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502