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 1en5_1_B DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTFVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.523 174.600 -0.129 0.000 1.055 1 S CA 0.000 58.077 58.200 -0.206 0.000 1.107 1 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 2 Y N 1.176 121.484 120.300 0.013 0.000 2.301 2 Y HA 0.642 5.192 4.550 0.001 0.000 0.325 2 Y C 1.146 177.026 175.900 -0.034 0.000 1.203 2 Y CA -0.493 57.612 58.100 0.008 0.000 1.255 2 Y CB 1.161 39.558 38.460 -0.104 0.000 1.232 2 Y HN 0.759 nan 8.280 nan 0.000 0.501 3 T N 3.977 118.649 114.554 0.198 0.000 2.823 3 T HA 0.319 4.669 4.350 0.000 0.000 0.279 3 T C -0.736 174.013 174.700 0.082 0.000 0.998 3 T CA -0.723 61.435 62.100 0.098 0.000 0.994 3 T CB 1.042 69.970 68.868 0.100 0.000 0.960 3 T HN 0.420 nan 8.240 nan 0.000 0.448 4 L N 6.992 128.209 121.223 -0.009 0.000 2.500 4 L HA 0.303 4.644 4.340 0.000 0.000 0.272 4 L C -1.886 175.018 176.870 0.056 0.000 1.149 4 L CA -1.140 53.654 54.840 -0.076 0.000 0.897 4 L CB -0.069 41.880 42.059 -0.182 0.000 1.178 4 L HN 0.366 nan 8.230 nan 0.000 0.473 5 P HA 0.179 nan 4.420 nan 0.000 0.275 5 P C -0.973 176.450 177.300 0.204 0.000 1.227 5 P CA -0.459 62.762 63.100 0.201 0.000 0.781 5 P CB 0.975 32.846 31.700 0.286 0.000 0.906 6 S N 2.869 118.617 115.700 0.079 0.000 2.601 6 S HA 0.339 4.809 4.470 0.000 0.000 0.271 6 S C 0.553 175.005 174.600 -0.247 0.000 1.305 6 S CA -0.890 57.295 58.200 -0.025 0.000 1.022 6 S CB 0.298 63.469 63.200 -0.048 0.000 0.940 6 S HN 0.346 nan 8.310 nan 0.000 0.525 7 L N 1.742 122.628 121.223 -0.562 0.000 2.439 7 L HA 0.263 4.603 4.340 0.000 0.000 0.269 7 L C -1.524 174.951 176.870 -0.660 0.000 1.179 7 L CA -1.700 52.660 54.840 -0.799 0.000 0.828 7 L CB 0.328 41.729 42.059 -1.096 0.000 1.106 7 L HN 0.583 nan 8.230 nan 0.000 0.467 8 P HA 0.055 nan 4.420 nan 0.000 0.253 8 P C -1.383 175.714 177.300 -0.339 0.000 1.260 8 P CA 0.505 63.348 63.100 -0.428 0.000 0.800 8 P CB 0.060 31.630 31.700 -0.217 0.000 1.162 9 Y N -4.086 116.126 120.300 -0.147 0.000 2.750 9 Y HA 0.708 5.258 4.550 0.001 0.000 0.335 9 Y C -0.458 175.308 175.900 -0.222 0.000 1.252 9 Y CA -2.927 55.092 58.100 -0.135 0.000 1.064 9 Y CB -0.005 38.408 38.460 -0.078 0.000 1.321 9 Y HN -0.206 nan 8.280 nan 0.000 0.451 10 A N 0.158 123.030 122.820 0.087 0.000 2.406 10 A HA 0.278 4.598 4.320 0.000 0.000 0.243 10 A C -0.163 177.454 177.584 0.055 0.000 1.082 10 A CA -0.161 51.855 52.037 -0.036 0.000 0.786 10 A CB -0.295 18.719 19.000 0.023 0.000 1.029 10 A HN 0.805 nan 8.150 nan 0.000 0.495 11 Y N 0.112 120.475 120.300 0.105 0.000 2.574 11 Y HA -0.084 4.466 4.550 -0.000 0.000 0.294 11 Y C 1.501 177.476 175.900 0.126 0.000 1.142 11 Y CA 1.598 59.767 58.100 0.114 0.000 1.314 11 Y CB -0.043 38.460 38.460 0.072 0.000 0.991 11 Y HN 0.766 nan 8.280 nan 0.000 0.555 12 D N -2.103 118.430 120.400 0.222 0.000 2.431 12 D HA 0.185 4.825 4.640 0.000 0.000 0.213 12 D C 1.675 178.028 176.300 0.088 0.000 1.130 12 D CA 0.521 54.611 54.000 0.150 0.000 0.834 12 D CB -0.500 40.368 40.800 0.113 0.000 0.985 12 D HN 0.085 nan 8.370 nan 0.000 0.504 13 A N 0.506 123.369 122.820 0.072 0.000 2.125 13 A HA 0.028 4.348 4.320 0.000 0.000 0.219 13 A C 1.911 179.443 177.584 -0.088 0.000 1.156 13 A CA 0.658 52.685 52.037 -0.017 0.000 0.671 13 A CB -0.533 18.448 19.000 -0.033 0.000 0.794 13 A HN 0.358 nan 8.150 nan 0.000 0.459 14 L N -0.371 120.825 121.223 -0.045 0.000 2.640 14 L HA 0.138 4.478 4.340 0.000 0.000 0.230 14 L C 0.108 177.016 176.870 0.062 0.000 1.123 14 L CA -0.390 54.431 54.840 -0.031 0.000 0.900 14 L CB -0.055 41.985 42.059 -0.032 0.000 1.146 14 L HN 0.223 nan 8.230 nan 0.000 0.484 15 E N 2.258 122.484 120.200 0.042 0.000 2.404 15 E HA 0.044 4.394 4.350 0.000 0.000 0.261 15 E C -1.651 174.858 176.600 -0.152 0.000 1.074 15 E CA -1.158 55.241 56.400 -0.002 0.000 0.917 15 E CB 0.690 30.398 29.700 0.013 0.000 0.965 15 E HN -0.008 nan 8.360 nan 0.000 0.433 16 P HA 0.073 nan 4.420 nan 0.000 0.254 16 P C 0.371 177.581 177.300 -0.150 0.000 1.494 16 P CA 0.323 63.304 63.100 -0.199 0.000 0.961 16 P CB 0.278 31.868 31.700 -0.183 0.000 1.493 17 H N -0.314 118.845 119.070 0.149 0.000 2.306 17 H HA 0.138 4.695 4.556 0.002 0.000 0.307 17 H C 0.346 176.043 175.328 0.615 0.000 1.061 17 H CA 0.726 56.931 56.048 0.261 0.000 1.359 17 H CB -0.407 29.372 29.762 0.029 0.000 1.407 17 H HN 0.106 nan 8.280 nan 0.000 0.517 18 F N 3.369 123.529 119.950 0.351 0.000 2.427 18 F HA 0.154 4.681 4.527 -0.001 0.000 0.346 18 F C 0.453 176.398 175.800 0.243 0.000 1.120 18 F CA -2.155 56.067 58.000 0.369 0.000 1.033 18 F CB 0.777 40.000 39.000 0.372 0.000 1.126 18 F HN 0.121 nan 8.300 nan 0.000 0.462 19 D N 2.839 123.453 120.400 0.358 0.000 2.414 19 D HA -0.010 4.630 4.640 0.000 0.000 0.242 19 D C 0.919 177.347 176.300 0.214 0.000 1.129 19 D CA -0.233 53.888 54.000 0.202 0.000 0.885 19 D CB 1.391 42.249 40.800 0.097 0.000 1.198 19 D HN 0.637 nan 8.370 nan 0.000 0.437 20 K N 1.535 122.034 120.400 0.164 0.000 2.032 20 K HA -0.291 4.030 4.320 0.000 0.000 0.209 20 K C 1.949 178.619 176.600 0.116 0.000 1.048 20 K CA 1.357 57.744 56.287 0.167 0.000 0.927 20 K CB -0.038 32.540 32.500 0.131 0.000 0.712 20 K HN 0.575 nan 8.250 nan 0.000 0.441 21 Q N -0.120 119.726 119.800 0.076 0.000 2.061 21 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 21 Q C 1.731 177.763 176.000 0.052 0.000 0.984 21 Q CA 2.304 58.128 55.803 0.036 0.000 0.846 21 Q CB -0.058 28.696 28.738 0.027 0.000 0.902 21 Q HN 0.368 nan 8.270 nan 0.000 0.421 22 T N 0.926 115.545 114.554 0.108 0.000 2.708 22 T HA -0.136 4.214 4.350 0.000 0.000 0.266 22 T C 1.824 176.677 174.700 0.254 0.000 1.037 22 T CA 1.342 63.536 62.100 0.157 0.000 1.146 22 T CB -0.095 68.870 68.868 0.162 0.000 0.865 22 T HN 0.261 nan 8.240 nan 0.000 0.435 23 M N 1.174 120.945 119.600 0.286 0.000 2.106 23 M HA -0.119 4.361 4.480 0.000 0.000 0.259 23 M C 2.297 178.659 176.300 0.102 0.000 1.068 23 M CA 1.550 57.057 55.300 0.345 0.000 1.100 23 M CB -1.116 31.729 32.600 0.409 0.000 1.351 23 M HN 0.403 nan 8.290 nan 0.000 0.404 24 E N 0.463 120.537 120.200 -0.210 0.000 2.047 24 E HA -0.159 4.191 4.350 0.000 0.000 0.191 24 E C 2.048 178.521 176.600 -0.211 0.000 0.987 24 E CA 1.137 57.147 56.400 -0.649 0.000 0.799 24 E CB 0.000 29.320 29.700 -0.634 0.000 0.752 24 E HN 0.492 nan 8.360 nan 0.000 0.449 25 I N 0.054 120.604 120.570 -0.035 0.000 2.252 25 I HA -0.258 3.912 4.170 0.000 0.000 0.245 25 I C 2.583 178.833 176.117 0.222 0.000 1.102 25 I CA 1.383 62.707 61.300 0.041 0.000 1.385 25 I CB -0.543 37.492 38.000 0.058 0.000 1.064 25 I HN 0.295 nan 8.210 nan 0.000 0.414 26 H N -0.290 118.925 119.070 0.242 0.000 2.352 26 H HA -0.260 4.297 4.556 0.000 0.000 0.299 26 H C 2.434 178.073 175.328 0.518 0.000 1.097 26 H CA 1.872 58.164 56.048 0.407 0.000 1.311 26 H CB 0.118 30.216 29.762 0.559 0.000 1.377 26 H HN 0.397 nan 8.280 nan 0.000 0.504 27 H N -0.583 118.691 119.070 0.339 0.000 2.306 27 H HA -0.088 4.468 4.556 0.000 0.000 0.307 27 H C 2.290 177.704 175.328 0.144 0.000 1.061 27 H CA 1.743 57.908 56.048 0.195 0.000 1.359 27 H CB 0.024 29.687 29.762 -0.165 0.000 1.407 27 H HN 0.482 nan 8.280 nan 0.000 0.517 28 T N -1.314 113.175 114.554 -0.109 0.000 3.035 28 T HA 0.015 4.365 4.350 0.000 0.000 0.268 28 T C 1.551 176.155 174.700 -0.160 0.000 1.109 28 T CA 0.504 62.477 62.100 -0.211 0.000 1.119 28 T CB 0.220 69.008 68.868 -0.133 0.000 0.900 28 T HN 0.117 nan 8.240 nan 0.000 0.503 29 K N 0.109 120.436 120.400 -0.123 0.000 2.313 29 K HA 0.253 4.573 4.320 0.000 0.000 0.215 29 K C 2.358 178.774 176.600 -0.307 0.000 1.109 29 K CA 0.611 56.759 56.287 -0.232 0.000 0.895 29 K CB -0.759 31.556 32.500 -0.308 0.000 1.234 29 K HN 0.362 nan 8.250 nan 0.000 0.463 30 H N 0.494 119.450 119.070 -0.190 0.000 2.270 30 H HA -0.108 4.448 4.556 0.000 0.000 0.299 30 H C 2.201 177.296 175.328 -0.388 0.000 1.077 30 H CA 1.848 57.664 56.048 -0.387 0.000 1.294 30 H CB -0.256 29.276 29.762 -0.384 0.000 1.371 30 H HN 0.429 nan 8.280 nan 0.000 0.491 31 H N 0.379 119.450 119.070 0.001 0.000 2.353 31 H HA -0.167 4.389 4.556 0.000 0.000 0.300 31 H C 2.560 177.918 175.328 0.049 0.000 1.090 31 H CA 1.227 57.364 56.048 0.148 0.000 1.327 31 H CB 0.411 30.435 29.762 0.436 0.000 1.383 31 H HN 0.185 nan 8.280 nan 0.000 0.508 32 Q N 0.307 120.106 119.800 -0.003 0.000 2.077 32 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 32 Q C 2.231 178.174 176.000 -0.095 0.000 0.989 32 Q CA 2.523 58.257 55.803 -0.115 0.000 0.853 32 Q CB -0.537 28.102 28.738 -0.165 0.000 0.907 32 Q HN 0.352 nan 8.270 nan 0.000 0.418 33 T N 0.213 114.654 114.554 -0.188 0.000 2.746 33 T HA -0.108 4.242 4.350 0.000 0.000 0.267 33 T C 1.181 175.814 174.700 -0.111 0.000 1.039 33 T CA 1.367 63.335 62.100 -0.220 0.000 1.142 33 T CB -0.380 68.260 68.868 -0.379 0.000 0.866 33 T HN 0.247 nan 8.240 nan 0.000 0.444 34 F N 1.016 120.993 119.950 0.045 0.000 2.134 34 F HA -0.061 4.466 4.527 0.000 0.000 0.299 34 F C 2.497 178.340 175.800 0.073 0.000 1.097 34 F CA 0.108 58.156 58.000 0.080 0.000 1.264 34 F CB -1.311 37.765 39.000 0.125 0.000 1.001 34 F HN -0.020 nan 8.300 nan 0.000 0.479 35 V N 0.307 120.349 119.914 0.213 0.000 2.343 35 V HA -0.288 3.832 4.120 0.000 0.000 0.247 35 V C 2.219 178.342 176.094 0.048 0.000 1.051 35 V CA 1.913 64.231 62.300 0.029 0.000 1.036 35 V CB -0.663 31.095 31.823 -0.109 0.000 0.654 35 V HN 0.301 nan 8.190 nan 0.000 0.451 36 N N 0.859 119.574 118.700 0.024 0.000 2.084 36 N HA -0.140 4.600 4.740 0.000 0.000 0.190 36 N C 1.663 177.196 175.510 0.039 0.000 1.030 36 N CA 1.533 54.589 53.050 0.010 0.000 0.849 36 N CB -0.613 37.861 38.487 -0.022 0.000 1.012 36 N HN 0.463 nan 8.380 nan 0.000 0.423 37 N N 0.945 119.686 118.700 0.069 0.000 2.244 37 N HA -0.024 4.717 4.740 0.000 0.000 0.183 37 N C 1.599 177.174 175.510 0.109 0.000 1.016 37 N CA 0.937 54.039 53.050 0.087 0.000 0.866 37 N CB -0.304 38.252 38.487 0.114 0.000 0.980 37 N HN 0.235 nan 8.380 nan 0.000 0.430 38 A N 1.590 124.501 122.820 0.153 0.000 1.873 38 A HA -0.100 4.220 4.320 0.000 0.000 0.215 38 A C 2.057 179.710 177.584 0.115 0.000 1.186 38 A CA 1.193 53.341 52.037 0.185 0.000 0.616 38 A CB -0.418 18.769 19.000 0.312 0.000 0.823 38 A HN 0.200 nan 8.150 nan 0.000 0.442 39 N N 0.493 119.237 118.700 0.073 0.000 2.166 39 N HA -0.104 4.636 4.740 0.000 0.000 0.186 39 N C 1.859 177.365 175.510 -0.006 0.000 1.019 39 N CA 1.512 54.554 53.050 -0.013 0.000 0.856 39 N CB -0.529 37.945 38.487 -0.023 0.000 0.993 39 N HN 0.472 nan 8.380 nan 0.000 0.426 40 A N 0.812 123.642 122.820 0.017 0.000 1.930 40 A HA 0.073 4.393 4.320 0.000 0.000 0.217 40 A C 2.283 179.880 177.584 0.021 0.000 1.175 40 A CA 1.731 53.777 52.037 0.014 0.000 0.627 40 A CB -0.616 18.395 19.000 0.019 0.000 0.815 40 A HN 0.306 nan 8.150 nan 0.000 0.443 41 A N -0.759 122.082 122.820 0.035 0.000 2.066 41 A HA 0.184 4.504 4.320 0.000 0.000 0.218 41 A C 1.900 179.505 177.584 0.035 0.000 1.157 41 A CA 1.057 53.117 52.037 0.038 0.000 0.670 41 A CB -0.370 18.660 19.000 0.050 0.000 0.804 41 A HN 0.448 nan 8.150 nan 0.000 0.453 42 L N -0.918 120.319 121.223 0.024 0.000 2.567 42 L HA 0.040 4.380 4.340 0.000 0.000 0.225 42 L C 2.176 179.051 176.870 0.009 0.000 1.119 42 L CA 0.502 55.354 54.840 0.021 0.000 0.871 42 L CB -0.165 41.877 42.059 -0.029 0.000 1.036 42 L HN 0.545 nan 8.230 nan 0.000 0.459 43 E N 0.953 121.154 120.200 0.002 0.000 2.097 43 E HA -0.283 4.068 4.350 0.000 0.000 0.196 43 E C 2.063 178.668 176.600 0.009 0.000 1.000 43 E CA 1.975 58.373 56.400 -0.002 0.000 0.804 43 E CB 0.164 29.863 29.700 -0.001 0.000 0.740 43 E HN 0.530 nan 8.360 nan 0.000 0.454 44 S N -0.307 115.407 115.700 0.023 0.000 2.478 44 S HA 0.068 4.538 4.470 0.000 0.000 0.222 44 S C 1.045 175.672 174.600 0.044 0.000 1.008 44 S CA -0.111 58.107 58.200 0.029 0.000 0.928 44 S CB 0.034 63.252 63.200 0.032 0.000 0.781 44 S HN 0.164 nan 8.310 nan 0.000 0.518 45 L N 3.143 124.408 121.223 0.071 0.000 2.353 45 L HA 0.373 4.714 4.340 0.000 0.000 0.269 45 L C -1.665 175.251 176.870 0.077 0.000 1.085 45 L CA -1.896 53.014 54.840 0.116 0.000 0.938 45 L CB 0.995 43.207 42.059 0.255 0.000 1.312 45 L HN 0.069 nan 8.230 nan 0.000 0.429 46 P HA -0.135 nan 4.420 nan 0.000 0.221 46 P C 0.770 178.032 177.300 -0.062 0.000 1.150 46 P CA 1.055 64.144 63.100 -0.019 0.000 0.800 46 P CB 0.570 32.253 31.700 -0.027 0.000 0.787 47 E N 0.288 120.401 120.200 -0.144 0.000 2.023 47 E HA -0.172 4.178 4.350 0.000 0.000 0.196 47 E C 1.802 178.206 176.600 -0.327 0.000 1.003 47 E CA 1.517 57.719 56.400 -0.330 0.000 0.809 47 E CB -1.217 28.101 29.700 -0.637 0.000 0.755 47 E HN 0.308 nan 8.360 nan 0.000 0.449 48 F N 0.389 120.345 119.950 0.010 0.000 2.416 48 F HA 0.200 4.727 4.527 0.001 0.000 0.296 48 F C 2.259 178.063 175.800 0.008 0.000 1.099 48 F CA 0.558 58.572 58.000 0.023 0.000 1.427 48 F CB -0.626 38.394 39.000 0.034 0.000 1.079 48 F HN 0.013 nan 8.300 nan 0.000 0.536 49 A N 0.788 123.681 122.820 0.121 0.000 1.978 49 A HA -0.211 4.109 4.320 0.000 0.000 0.220 49 A C 1.996 179.563 177.584 -0.027 0.000 1.170 49 A CA 1.958 53.989 52.037 -0.009 0.000 0.636 49 A CB -0.714 18.263 19.000 -0.039 0.000 0.810 49 A HN 0.389 nan 8.150 nan 0.000 0.448 50 N N -0.157 118.552 118.700 0.015 0.000 2.409 50 N HA 0.058 4.798 4.740 0.000 0.000 0.179 50 N C 0.428 175.987 175.510 0.082 0.000 1.032 50 N CA 0.236 53.303 53.050 0.027 0.000 0.898 50 N CB -0.297 38.195 38.487 0.008 0.000 0.971 50 N HN 0.450 nan 8.380 nan 0.000 0.441 51 L N 1.990 123.287 121.223 0.125 0.000 2.439 51 L HA 0.188 4.529 4.340 0.000 0.000 0.269 51 L C -1.954 175.065 176.870 0.248 0.000 1.179 51 L CA -1.480 53.462 54.840 0.170 0.000 0.828 51 L CB -0.004 42.178 42.059 0.205 0.000 1.106 51 L HN -0.195 nan 8.230 nan 0.000 0.467 52 P HA -0.033 nan 4.420 nan 0.000 0.272 52 P C 0.648 178.067 177.300 0.199 0.000 1.223 52 P CA -0.237 62.989 63.100 0.209 0.000 0.784 52 P CB 0.915 32.688 31.700 0.121 0.000 0.923 53 V N 2.198 122.163 119.914 0.086 0.000 2.392 53 V HA -0.268 3.852 4.120 0.000 0.000 0.249 53 V C 1.603 177.668 176.094 -0.049 0.000 1.059 53 V CA 2.149 64.397 62.300 -0.088 0.000 1.051 53 V CB -0.917 30.623 31.823 -0.471 0.000 0.658 53 V HN 0.504 nan 8.190 nan 0.000 0.455 54 E N 0.006 120.177 120.200 -0.049 0.000 2.153 54 E HA -0.206 4.144 4.350 0.000 0.000 0.194 54 E C 2.161 178.764 176.600 0.004 0.000 0.988 54 E CA 1.630 58.006 56.400 -0.041 0.000 0.811 54 E CB -0.167 29.527 29.700 -0.011 0.000 0.746 54 E HN 0.724 nan 8.360 nan 0.000 0.466 55 E N -0.253 119.975 120.200 0.046 0.000 2.086 55 E HA -0.083 4.268 4.350 0.000 0.000 0.190 55 E C 1.937 178.584 176.600 0.078 0.000 0.975 55 E CA 0.297 56.737 56.400 0.066 0.000 0.813 55 E CB -0.053 29.701 29.700 0.090 0.000 0.768 55 E HN 0.110 nan 8.360 nan 0.000 0.457 56 L N 1.969 123.258 121.223 0.110 0.000 2.013 56 L HA -0.190 4.151 4.340 0.000 0.000 0.212 56 L C 2.217 179.105 176.870 0.030 0.000 1.073 56 L CA 1.670 56.578 54.840 0.114 0.000 0.753 56 L CB -0.519 41.648 42.059 0.180 0.000 0.890 56 L HN 0.234 nan 8.230 nan 0.000 0.432 57 I N -2.909 117.662 120.570 0.002 0.000 3.241 57 I HA -0.086 4.084 4.170 0.000 0.000 0.280 57 I C 1.524 177.617 176.117 -0.040 0.000 1.320 57 I CA 1.269 62.546 61.300 -0.038 0.000 1.413 57 I CB -1.132 36.822 38.000 -0.076 0.000 1.060 57 I HN 0.468 nan 8.210 nan 0.000 0.500 58 T N -2.491 112.055 114.554 -0.014 0.000 3.069 58 T HA 0.272 4.622 4.350 0.000 0.000 0.252 58 T C 0.873 175.577 174.700 0.005 0.000 1.053 58 T CA -0.287 61.807 62.100 -0.009 0.000 0.964 58 T CB -0.086 68.785 68.868 0.005 0.000 1.005 58 T HN 0.458 nan 8.240 nan 0.000 0.532 59 K N 0.684 121.086 120.400 0.005 0.000 2.972 59 K HA 0.447 4.767 4.320 0.000 0.000 0.209 59 K C 0.844 177.410 176.600 -0.057 0.000 1.128 59 K CA -0.163 56.133 56.287 0.015 0.000 1.024 59 K CB 0.454 33.011 32.500 0.096 0.000 0.754 59 K HN 0.185 nan 8.250 nan 0.000 0.454 60 L N 0.623 121.806 121.223 -0.066 0.000 2.131 60 L HA -0.172 4.168 4.340 0.000 0.000 0.210 60 L C 1.309 178.130 176.870 -0.081 0.000 1.092 60 L CA 1.202 55.985 54.840 -0.096 0.000 0.759 60 L CB -0.110 41.911 42.059 -0.063 0.000 0.903 60 L HN 0.321 nan 8.230 nan 0.000 0.435 61 D N -0.189 120.187 120.400 -0.040 0.000 2.371 61 D HA -0.122 4.518 4.640 0.000 0.000 0.221 61 D C 1.548 177.844 176.300 -0.007 0.000 0.986 61 D CA 0.794 54.782 54.000 -0.019 0.000 0.899 61 D CB 0.115 40.913 40.800 -0.003 0.000 0.902 61 D HN 0.495 nan 8.370 nan 0.000 0.530 62 Q N -0.023 119.770 119.800 -0.010 0.000 2.246 62 Q HA 0.219 4.559 4.340 0.000 0.000 0.202 62 Q C 0.130 176.140 176.000 0.016 0.000 0.883 62 Q CA 0.015 55.853 55.803 0.058 0.000 0.952 62 Q CB 0.858 29.695 28.738 0.164 0.000 1.078 62 Q HN 0.194 nan 8.270 nan 0.000 0.493 63 L N 1.798 122.953 121.223 -0.113 0.000 2.334 63 L HA 0.484 4.824 4.340 0.000 0.000 0.272 63 L C -2.055 174.790 176.870 -0.043 0.000 1.020 63 L CA -2.409 52.328 54.840 -0.171 0.000 0.812 63 L CB 1.046 42.928 42.059 -0.294 0.000 1.264 63 L HN -0.046 nan 8.230 nan 0.000 0.439 64 P HA 0.013 nan 4.420 nan 0.000 0.268 64 P C 0.280 177.580 177.300 0.000 0.000 1.204 64 P CA -0.136 62.975 63.100 0.017 0.000 0.768 64 P CB 1.149 32.871 31.700 0.037 0.000 0.842 65 A N 4.291 127.115 122.820 0.006 0.000 1.940 65 A HA -0.263 4.057 4.320 0.000 0.000 0.221 65 A C 1.745 179.332 177.584 0.005 0.000 1.190 65 A CA 2.337 54.377 52.037 0.004 0.000 0.647 65 A CB -1.246 17.760 19.000 0.009 0.000 0.821 65 A HN 0.715 nan 8.150 nan 0.000 0.457 66 D N -1.564 118.842 120.400 0.010 0.000 2.348 66 D HA -0.105 4.535 4.640 0.000 0.000 0.216 66 D C 1.201 177.508 176.300 0.012 0.000 0.970 66 D CA 0.958 54.965 54.000 0.013 0.000 0.889 66 D CB -0.132 40.678 40.800 0.017 0.000 0.912 66 D HN 0.361 nan 8.370 nan 0.000 0.524 67 K N 0.328 120.730 120.400 0.002 0.000 2.380 67 K HA 0.088 4.409 4.320 0.000 0.000 0.198 67 K C 1.862 178.449 176.600 -0.020 0.000 1.070 67 K CA -0.156 56.128 56.287 -0.005 0.000 1.040 67 K CB 0.622 33.114 32.500 -0.013 0.000 0.903 67 K HN 0.128 nan 8.250 nan 0.000 0.549 68 K N 1.229 121.613 120.400 -0.026 0.000 2.009 68 K HA -0.118 4.203 4.320 0.000 0.000 0.210 68 K C 1.640 178.234 176.600 -0.009 0.000 1.049 68 K CA 1.978 58.245 56.287 -0.033 0.000 0.929 68 K CB 0.085 32.569 32.500 -0.027 0.000 0.714 68 K HN -0.050 nan 8.250 nan 0.000 0.440 69 T N 0.575 115.134 114.554 0.010 0.000 2.737 69 T HA -0.121 4.229 4.350 0.000 0.000 0.265 69 T C 1.763 176.489 174.700 0.045 0.000 1.038 69 T CA 1.205 63.322 62.100 0.028 0.000 1.144 69 T CB -0.236 68.653 68.868 0.034 0.000 0.866 69 T HN 0.110 nan 8.240 nan 0.000 0.434 70 V N 1.244 121.185 119.914 0.046 0.000 2.392 70 V HA -0.099 4.021 4.120 0.000 0.000 0.249 70 V C 2.201 178.339 176.094 0.072 0.000 1.059 70 V CA 1.606 63.945 62.300 0.066 0.000 1.051 70 V CB -0.460 31.398 31.823 0.058 0.000 0.658 70 V HN 0.474 nan 8.190 nan 0.000 0.455 71 L N -0.348 120.902 121.223 0.045 0.000 2.131 71 L HA -0.055 4.285 4.340 0.000 0.000 0.206 71 L C 2.721 179.610 176.870 0.032 0.000 1.087 71 L CA 1.684 56.552 54.840 0.046 0.000 0.767 71 L CB -0.622 41.441 42.059 0.008 0.000 0.917 71 L HN 0.326 nan 8.230 nan 0.000 0.441 72 R N 0.527 121.036 120.500 0.016 0.000 2.083 72 R HA -0.185 4.155 4.340 0.000 0.000 0.237 72 R C 1.986 178.295 176.300 0.016 0.000 1.137 72 R CA 1.928 58.031 56.100 0.005 0.000 0.951 72 R CB -0.101 30.205 30.300 0.010 0.000 0.851 72 R HN 0.365 nan 8.270 nan 0.000 0.434 73 N N 0.490 119.221 118.700 0.053 0.000 2.135 73 N HA -0.095 4.645 4.740 0.000 0.000 0.186 73 N C 1.296 176.819 175.510 0.021 0.000 1.027 73 N CA 1.331 54.428 53.050 0.078 0.000 0.849 73 N CB -0.388 38.191 38.487 0.154 0.000 1.002 73 N HN 0.363 nan 8.380 nan 0.000 0.425 74 N N 0.624 119.380 118.700 0.092 0.000 2.305 74 N HA 0.064 4.804 4.740 0.000 0.000 0.179 74 N C 1.577 177.138 175.510 0.086 0.000 1.019 74 N CA 0.692 53.832 53.050 0.150 0.000 0.869 74 N CB 0.032 38.673 38.487 0.256 0.000 1.000 74 N HN 0.146 nan 8.380 nan 0.000 0.431 75 A N 1.087 123.960 122.820 0.088 0.000 1.930 75 A HA 0.062 4.382 4.320 0.000 0.000 0.217 75 A C 2.315 179.881 177.584 -0.031 0.000 1.175 75 A CA 1.697 53.789 52.037 0.092 0.000 0.627 75 A CB -1.003 18.064 19.000 0.111 0.000 0.815 75 A HN 0.333 nan 8.150 nan 0.000 0.443 76 G N -0.325 108.424 108.800 -0.085 0.000 2.421 76 G HA2 0.021 3.982 3.960 0.000 0.000 0.216 76 G HA3 0.021 3.982 3.960 0.000 0.000 0.216 76 G C 1.537 176.272 174.900 -0.275 0.000 1.171 76 G CA 1.207 46.208 45.100 -0.165 0.000 0.775 76 G HN 0.671 nan 8.290 nan 0.000 0.543 77 G N -0.066 108.475 108.800 -0.432 0.000 2.422 77 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 77 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 77 G C 1.631 176.336 174.900 -0.325 0.000 1.146 77 G CA 1.461 46.058 45.100 -0.838 0.000 0.769 77 G HN 0.560 nan 8.290 nan 0.000 0.547 78 H N 1.265 120.216 119.070 -0.198 0.000 2.326 78 H HA 0.179 4.735 4.556 0.000 0.000 0.301 78 H C 2.635 177.922 175.328 -0.068 0.000 1.081 78 H CA 1.764 57.832 56.048 0.033 0.000 1.334 78 H CB -0.476 29.324 29.762 0.063 0.000 1.385 78 H HN 0.256 nan 8.280 nan 0.000 0.504 79 A N 0.748 123.387 122.820 -0.302 0.000 1.877 79 A HA -0.204 4.117 4.320 0.000 0.000 0.216 79 A C 2.290 179.662 177.584 -0.353 0.000 1.186 79 A CA 1.686 53.501 52.037 -0.371 0.000 0.620 79 A CB -0.495 18.330 19.000 -0.291 0.000 0.822 79 A HN 0.548 nan 8.150 nan 0.000 0.443 80 N N -0.299 118.146 118.700 -0.426 0.000 2.084 80 N HA -0.153 4.588 4.740 0.000 0.000 0.190 80 N C 1.515 176.626 175.510 -0.664 0.000 1.030 80 N CA 1.913 54.549 53.050 -0.690 0.000 0.849 80 N CB -0.730 37.014 38.487 -1.239 0.000 1.012 80 N HN 0.723 nan 8.380 nan 0.000 0.423 81 H N -0.101 118.660 119.070 -0.516 0.000 2.428 81 H HA 0.163 4.719 4.556 0.000 0.000 0.296 81 H C 2.117 177.034 175.328 -0.686 0.000 1.062 81 H CA 1.208 56.862 56.048 -0.657 0.000 1.350 81 H CB -0.050 29.206 29.762 -0.843 0.000 1.403 81 H HN 0.105 nan 8.280 nan 0.000 0.533 82 S N 0.227 115.798 115.700 -0.215 0.000 2.368 82 S HA -0.132 4.338 4.470 0.000 0.000 0.225 82 S C 2.136 176.745 174.600 0.015 0.000 1.030 82 S CA 1.048 59.292 58.200 0.073 0.000 0.999 82 S CB -0.302 62.882 63.200 -0.028 0.000 0.844 82 S HN 0.364 nan 8.310 nan 0.000 0.459 83 L N 0.082 121.258 121.223 -0.079 0.000 2.093 83 L HA -0.049 4.291 4.340 0.000 0.000 0.208 83 L C 2.149 179.060 176.870 0.068 0.000 1.085 83 L CA 1.292 56.129 54.840 -0.006 0.000 0.755 83 L CB -0.268 41.771 42.059 -0.033 0.000 0.904 83 L HN 0.250 nan 8.230 nan 0.000 0.435 84 F N 0.107 119.928 119.950 -0.216 0.000 2.102 84 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 84 F C 1.897 177.712 175.800 0.023 0.000 1.105 84 F CA 1.619 59.523 58.000 -0.160 0.000 1.239 84 F CB -0.772 38.010 39.000 -0.364 0.000 0.991 84 F HN 0.123 nan 8.300 nan 0.000 0.474 85 W N 0.645 122.047 121.300 0.171 0.000 2.338 85 W HA -0.189 4.471 4.660 0.000 0.000 0.304 85 W C 2.372 178.948 176.519 0.094 0.000 1.212 85 W CA 0.937 58.340 57.345 0.097 0.000 1.264 85 W CB -0.533 28.985 29.460 0.096 0.000 1.142 85 W HN -0.122 nan 8.180 nan 0.000 0.512 86 K N -0.193 120.375 120.400 0.281 0.000 2.288 86 K HA -0.014 4.306 4.320 0.000 0.000 0.201 86 K C 2.069 178.745 176.600 0.126 0.000 1.048 86 K CA 1.015 57.415 56.287 0.188 0.000 0.956 86 K CB -0.432 32.153 32.500 0.141 0.000 0.746 86 K HN 0.201 nan 8.250 nan 0.000 0.461 87 G N 0.733 109.579 108.800 0.077 0.000 3.088 87 G HA2 0.118 4.079 3.960 0.000 0.000 0.212 87 G HA3 0.118 4.079 3.960 0.000 0.000 0.212 87 G C 0.177 175.024 174.900 -0.088 0.000 1.173 87 G CA -0.125 44.978 45.100 0.005 0.000 0.779 87 G HN -0.000 nan 8.290 nan 0.000 0.540 88 L N -0.013 121.179 121.223 -0.052 0.000 2.346 88 L HA 0.720 5.060 4.340 0.000 0.000 0.276 88 L C -0.210 176.559 176.870 -0.169 0.000 1.006 88 L CA -0.876 53.864 54.840 -0.166 0.000 0.817 88 L CB 2.368 44.322 42.059 -0.175 0.000 1.272 88 L HN -0.044 nan 8.230 nan 0.000 0.421 89 K N 2.498 122.737 120.400 -0.269 0.000 2.688 89 K HA 0.256 4.576 4.320 0.000 0.000 0.270 89 K C -1.718 174.759 176.600 -0.204 0.000 1.013 89 K CA -0.765 55.387 56.287 -0.224 0.000 0.924 89 K CB 1.672 34.118 32.500 -0.091 0.000 1.378 89 K HN 0.487 nan 8.250 nan 0.000 0.402 90 K N 0.638 120.941 120.400 -0.162 0.000 2.098 90 K HA 0.434 4.755 4.320 0.000 0.000 0.257 90 K C 0.680 177.251 176.600 -0.047 0.000 0.999 90 K CA 0.450 56.677 56.287 -0.099 0.000 0.924 90 K CB 1.146 33.618 32.500 -0.046 0.000 1.028 90 K HN 0.852 nan 8.250 nan 0.000 0.466 91 G N 0.729 109.517 108.800 -0.021 0.000 2.159 91 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 91 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 91 G C 0.265 175.181 174.900 0.026 0.000 0.977 91 G CA 0.671 45.775 45.100 0.006 0.000 0.652 91 G HN 0.732 nan 8.290 nan 0.000 0.531 92 T N -1.388 113.194 114.554 0.045 0.000 2.881 92 T HA 0.759 5.109 4.350 0.000 0.000 0.278 92 T C 0.156 174.956 174.700 0.166 0.000 0.982 92 T CA 0.598 62.761 62.100 0.105 0.000 0.989 92 T CB 2.143 71.090 68.868 0.132 0.000 1.058 92 T HN 1.455 nan 8.240 nan 0.000 0.529 93 T N 0.003 114.638 114.554 0.136 0.000 2.916 93 T HA 0.527 4.877 4.350 0.000 0.000 0.298 93 T C -0.723 173.877 174.700 -0.166 0.000 1.031 93 T CA -1.020 61.082 62.100 0.004 0.000 0.993 93 T CB 1.296 70.136 68.868 -0.047 0.000 1.045 93 T HN 0.731 nan 8.240 nan 0.000 0.454 94 L N 3.673 124.535 121.223 -0.602 0.000 2.455 94 L HA 0.514 4.854 4.340 0.000 0.000 0.272 94 L C 0.206 176.824 176.870 -0.420 0.000 1.174 94 L CA 1.013 55.353 54.840 -0.834 0.000 0.869 94 L CB -0.289 40.904 42.059 -1.444 0.000 1.130 94 L HN 1.028 nan 8.230 nan 0.000 0.474 95 Q N 3.748 123.377 119.800 -0.285 0.000 2.869 95 Q HA 0.637 4.977 4.340 0.000 0.000 0.322 95 Q C 0.039 175.966 176.000 -0.122 0.000 0.832 95 Q CA -0.655 55.040 55.803 -0.179 0.000 0.791 95 Q CB 0.371 29.040 28.738 -0.115 0.000 1.412 95 Q HN 1.064 nan 8.270 nan 0.000 0.483 96 G N 0.873 109.625 108.800 -0.080 0.000 2.569 96 G HA2 -0.303 3.657 3.960 0.000 0.000 0.259 96 G HA3 -0.303 3.657 3.960 0.000 0.000 0.259 96 G C 0.101 174.976 174.900 -0.040 0.000 1.263 96 G CA 0.510 45.587 45.100 -0.038 0.000 0.928 96 G HN 0.780 nan 8.290 nan 0.000 0.572 97 D N -0.404 120.006 120.400 0.018 0.000 2.149 97 D HA -0.088 4.552 4.640 0.000 0.000 0.198 97 D C 2.579 178.844 176.300 -0.057 0.000 0.990 97 D CA 1.554 55.590 54.000 0.060 0.000 0.839 97 D CB -0.072 40.850 40.800 0.203 0.000 0.948 97 D HN 0.281 nan 8.370 nan 0.000 0.460 98 L N 1.578 122.703 121.223 -0.163 0.000 2.017 98 L HA -0.140 4.201 4.340 0.000 0.000 0.208 98 L C 2.155 178.785 176.870 -0.401 0.000 1.073 98 L CA 1.783 56.329 54.840 -0.491 0.000 0.745 98 L CB -0.513 41.350 42.059 -0.325 0.000 0.894 98 L HN -0.168 nan 8.230 nan 0.000 0.432 99 K N -0.819 119.403 120.400 -0.297 0.000 2.097 99 K HA -0.161 4.160 4.320 0.000 0.000 0.206 99 K C 1.951 178.424 176.600 -0.212 0.000 1.049 99 K CA 1.291 57.399 56.287 -0.298 0.000 0.933 99 K CB -0.187 32.153 32.500 -0.267 0.000 0.717 99 K HN 0.461 nan 8.250 nan 0.000 0.442 100 A N 0.946 123.673 122.820 -0.154 0.000 1.873 100 A HA -0.059 4.262 4.320 0.000 0.000 0.215 100 A C 2.321 179.853 177.584 -0.086 0.000 1.186 100 A CA 1.709 53.690 52.037 -0.093 0.000 0.616 100 A CB -0.792 18.181 19.000 -0.046 0.000 0.823 100 A HN 0.456 nan 8.150 nan 0.000 0.442 101 A N -0.199 122.545 122.820 -0.127 0.000 1.933 101 A HA -0.059 4.261 4.320 0.000 0.000 0.218 101 A C 2.116 179.645 177.584 -0.093 0.000 1.175 101 A CA 1.466 53.442 52.037 -0.101 0.000 0.628 101 A CB -0.566 18.317 19.000 -0.195 0.000 0.814 101 A HN 0.501 nan 8.150 nan 0.000 0.444 102 I N -0.437 120.043 120.570 -0.151 0.000 2.202 102 I HA -0.245 3.925 4.170 0.000 0.000 0.242 102 I C 2.437 178.614 176.117 0.100 0.000 1.091 102 I CA 1.580 62.863 61.300 -0.028 0.000 1.368 102 I CB -0.421 37.394 38.000 -0.308 0.000 1.058 102 I HN 0.438 nan 8.210 nan 0.000 0.410 103 E N 0.284 120.479 120.200 -0.010 0.000 2.150 103 E HA -0.240 4.111 4.350 0.000 0.000 0.193 103 E C 2.226 178.839 176.600 0.021 0.000 0.985 103 E CA 0.685 57.094 56.400 0.015 0.000 0.814 103 E CB -0.133 29.547 29.700 -0.033 0.000 0.752 103 E HN 0.377 nan 8.360 nan 0.000 0.466 104 R N 1.012 121.508 120.500 -0.006 0.000 2.066 104 R HA -0.136 4.204 4.340 0.000 0.000 0.232 104 R C 1.171 177.439 176.300 -0.053 0.000 1.131 104 R CA 1.641 57.728 56.100 -0.021 0.000 0.955 104 R CB 0.135 30.424 30.300 -0.019 0.000 0.851 104 R HN 0.074 nan 8.270 nan 0.000 0.432 105 D N -1.025 119.310 120.400 -0.109 0.000 2.333 105 D HA -0.034 4.607 4.640 0.000 0.000 0.208 105 D C 0.751 176.748 176.300 -0.505 0.000 0.984 105 D CA 0.784 54.593 54.000 -0.319 0.000 0.873 105 D CB 0.277 40.806 40.800 -0.453 0.000 0.935 105 D HN 0.248 nan 8.370 nan 0.000 0.521 106 F N -0.802 119.175 119.950 0.045 0.000 2.767 106 F HA 0.305 4.833 4.527 0.001 0.000 0.323 106 F C 1.942 177.775 175.800 0.054 0.000 1.091 106 F CA 0.188 58.239 58.000 0.085 0.000 1.192 106 F CB 1.078 40.175 39.000 0.163 0.000 1.056 106 F HN 0.021 nan 8.300 nan 0.000 0.571 107 G N 0.555 109.446 108.800 0.151 0.000 2.420 107 G HA2 -0.229 3.731 3.960 0.000 0.000 0.221 107 G HA3 -0.229 3.731 3.960 0.000 0.000 0.221 107 G C 0.324 175.268 174.900 0.073 0.000 1.117 107 G CA 0.230 45.383 45.100 0.089 0.000 0.657 107 G HN 0.829 nan 8.290 nan 0.000 0.512 108 S N -2.026 113.737 115.700 0.105 0.000 2.615 108 S HA 0.607 5.077 4.470 0.000 0.000 0.268 108 S C 0.637 175.266 174.600 0.047 0.000 1.146 108 S CA 0.367 58.592 58.200 0.042 0.000 0.818 108 S CB 1.404 64.610 63.200 0.010 0.000 1.111 108 S HN 1.073 nan 8.310 nan 0.000 0.465 109 V N 1.452 121.345 119.914 -0.035 0.000 2.407 109 V HA -0.141 3.980 4.120 0.000 0.000 0.248 109 V C 2.075 178.130 176.094 -0.066 0.000 1.055 109 V CA 2.335 64.594 62.300 -0.069 0.000 1.049 109 V CB -0.878 30.835 31.823 -0.184 0.000 0.662 109 V HN 0.897 nan 8.190 nan 0.000 0.455 110 D N 0.138 120.486 120.400 -0.087 0.000 2.117 110 D HA -0.140 4.500 4.640 0.000 0.000 0.197 110 D C 1.993 178.251 176.300 -0.070 0.000 0.987 110 D CA 1.128 55.061 54.000 -0.111 0.000 0.829 110 D CB -0.303 40.447 40.800 -0.083 0.000 0.961 110 D HN 0.433 nan 8.370 nan 0.000 0.460 111 N N 0.668 119.373 118.700 0.008 0.000 2.120 111 N HA -0.145 4.596 4.740 0.000 0.000 0.188 111 N C 1.796 177.324 175.510 0.031 0.000 1.024 111 N CA 0.425 53.511 53.050 0.059 0.000 0.852 111 N CB -0.570 38.003 38.487 0.144 0.000 1.003 111 N HN 0.200 nan 8.380 nan 0.000 0.424 112 F N 2.550 122.409 119.950 -0.153 0.000 2.069 112 F HA -0.127 4.401 4.527 0.001 0.000 0.298 112 F C 2.114 177.780 175.800 -0.223 0.000 1.113 112 F CA 1.487 59.213 58.000 -0.457 0.000 1.214 112 F CB -0.308 38.335 39.000 -0.594 0.000 0.978 112 F HN -0.137 nan 8.300 nan 0.000 0.474 113 K N 0.310 120.346 120.400 -0.607 0.000 2.063 113 K HA -0.181 4.139 4.320 0.000 0.000 0.208 113 K C 2.336 178.841 176.600 -0.158 0.000 1.048 113 K CA 1.413 57.337 56.287 -0.604 0.000 0.928 113 K CB -0.681 31.377 32.500 -0.736 0.000 0.713 113 K HN 0.402 nan 8.250 nan 0.000 0.442 114 A N 1.289 124.034 122.820 -0.124 0.000 1.902 114 A HA -0.217 4.104 4.320 0.000 0.000 0.217 114 A C 2.044 179.625 177.584 -0.004 0.000 1.181 114 A CA 1.732 53.757 52.037 -0.021 0.000 0.623 114 A CB -0.391 18.602 19.000 -0.012 0.000 0.818 114 A HN 0.226 nan 8.150 nan 0.000 0.443 115 E N -1.003 119.174 120.200 -0.038 0.000 2.072 115 E HA -0.128 4.222 4.350 0.000 0.000 0.191 115 E C 1.607 178.210 176.600 0.004 0.000 0.985 115 E CA 1.165 57.574 56.400 0.015 0.000 0.801 115 E CB -0.405 29.344 29.700 0.081 0.000 0.750 115 E HN 0.579 nan 8.360 nan 0.000 0.452 116 F N 1.357 121.163 119.950 -0.239 0.000 2.113 116 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 116 F C 1.972 177.740 175.800 -0.053 0.000 1.103 116 F CA 1.635 59.541 58.000 -0.156 0.000 1.248 116 F CB -0.036 38.809 39.000 -0.258 0.000 0.999 116 F HN 0.037 nan 8.300 nan 0.000 0.475 117 E N 0.018 120.307 120.200 0.148 0.000 2.077 117 E HA -0.276 4.075 4.350 0.000 0.000 0.193 117 E C 2.191 178.749 176.600 -0.071 0.000 0.989 117 E CA 1.367 57.798 56.400 0.053 0.000 0.800 117 E CB -0.228 29.570 29.700 0.163 0.000 0.746 117 E HN 0.376 nan 8.360 nan 0.000 0.452 118 K N 0.636 121.010 120.400 -0.044 0.000 2.026 118 K HA -0.141 4.179 4.320 0.000 0.000 0.208 118 K C 2.152 178.698 176.600 -0.089 0.000 1.048 118 K CA 1.164 57.423 56.287 -0.046 0.000 0.929 118 K CB -0.094 32.401 32.500 -0.009 0.000 0.713 118 K HN 0.072 nan 8.250 nan 0.000 0.439 119 A N 0.951 123.693 122.820 -0.131 0.000 1.902 119 A HA -0.097 4.223 4.320 0.000 0.000 0.217 119 A C 2.292 179.734 177.584 -0.237 0.000 1.181 119 A CA 1.865 53.808 52.037 -0.156 0.000 0.623 119 A CB -0.739 18.161 19.000 -0.166 0.000 0.818 119 A HN 0.476 nan 8.150 nan 0.000 0.443 120 A N -0.332 122.259 122.820 -0.381 0.000 1.930 120 A HA 0.223 4.543 4.320 0.000 0.000 0.217 120 A C 2.440 179.875 177.584 -0.249 0.000 1.175 120 A CA 1.924 53.720 52.037 -0.401 0.000 0.627 120 A CB -0.833 17.843 19.000 -0.539 0.000 0.815 120 A HN 1.010 nan 8.150 nan 0.000 0.443 121 A N 0.044 122.752 122.820 -0.186 0.000 1.970 121 A HA 0.036 4.356 4.320 0.000 0.000 0.216 121 A C 2.309 179.850 177.584 -0.072 0.000 1.170 121 A CA 1.803 53.764 52.037 -0.126 0.000 0.645 121 A CB -0.640 18.304 19.000 -0.094 0.000 0.816 121 A HN 0.929 nan 8.150 nan 0.000 0.447 122 S N -0.848 114.816 115.700 -0.061 0.000 2.593 122 S HA 0.097 4.567 4.470 0.000 0.000 0.217 122 S C 0.963 175.572 174.600 0.014 0.000 0.966 122 S CA 0.050 58.243 58.200 -0.012 0.000 0.914 122 S CB -0.281 62.910 63.200 -0.014 0.000 0.776 122 S HN 0.376 nan 8.310 nan 0.000 0.523 123 R N 1.906 122.387 120.500 -0.032 0.000 2.345 123 R HA 0.284 4.624 4.340 0.000 0.000 0.331 123 R C -0.979 175.326 176.300 0.008 0.000 1.067 123 R CA -1.282 54.806 56.100 -0.021 0.000 0.962 123 R CB -1.448 28.799 30.300 -0.088 0.000 0.987 123 R HN 0.293 nan 8.270 nan 0.000 0.451 124 F N 5.289 125.183 119.950 -0.094 0.000 2.438 124 F HA 0.477 5.004 4.527 0.001 0.000 0.356 124 F C 1.186 176.905 175.800 -0.134 0.000 1.099 124 F CA 1.379 59.320 58.000 -0.098 0.000 1.185 124 F CB 0.627 39.582 39.000 -0.074 0.000 1.115 124 F HN 0.894 nan 8.300 nan 0.000 0.526 125 G N 3.355 111.719 108.800 -0.728 0.000 2.527 125 G HA2 -0.163 3.797 3.960 0.000 0.000 0.227 125 G HA3 -0.163 3.797 3.960 0.000 0.000 0.227 125 G C -0.838 173.744 174.900 -0.529 0.000 1.291 125 G CA -0.460 44.272 45.100 -0.614 0.000 0.904 125 G HN 0.843 nan 8.290 nan 0.000 0.577 126 S N 0.473 115.781 115.700 -0.653 0.000 2.562 126 S HA 0.789 5.259 4.470 0.000 0.000 0.275 126 S C 0.722 174.948 174.600 -0.622 0.000 1.281 126 S CA 0.778 58.366 58.200 -1.020 0.000 1.045 126 S CB 1.211 63.224 63.200 -1.978 0.000 0.962 126 S HN 2.228 nan 8.310 nan 0.000 0.503 127 G N 0.664 109.202 108.800 -0.437 0.000 2.325 127 G HA2 0.477 4.438 3.960 0.000 0.000 0.295 127 G HA3 0.477 4.438 3.960 0.000 0.000 0.295 127 G C -2.594 172.256 174.900 -0.083 0.000 1.274 127 G CA -0.886 44.215 45.100 0.002 0.000 0.857 127 G HN 0.554 nan 8.290 nan 0.000 0.499 128 W N -0.386 120.840 121.300 -0.122 0.000 3.033 128 W HA 0.762 5.423 4.660 0.001 0.000 0.336 128 W C 0.018 176.216 176.519 -0.535 0.000 1.173 128 W CA -0.280 56.796 57.345 -0.448 0.000 1.185 128 W CB 2.525 31.582 29.460 -0.672 0.000 1.425 128 W HN 0.926 nan 8.180 nan 0.000 0.536 129 A N 1.702 124.209 122.820 -0.522 0.000 2.331 129 A HA 0.903 5.223 4.320 0.000 0.000 0.320 129 A C -1.914 175.429 177.584 -0.402 0.000 1.138 129 A CA -0.530 51.217 52.037 -0.483 0.000 0.790 129 A CB 0.512 19.024 19.000 -0.813 0.000 1.206 129 A HN 0.625 nan 8.150 nan 0.000 0.470 130 W N 0.949 122.343 121.300 0.157 0.000 2.962 130 W HA 0.608 5.269 4.660 0.002 0.000 0.341 130 W C -0.799 176.003 176.519 0.471 0.000 1.155 130 W CA -0.745 56.801 57.345 0.335 0.000 1.165 130 W CB 1.797 31.360 29.460 0.171 0.000 1.435 130 W HN 0.512 nan 8.180 nan 0.000 0.546 131 L N 4.073 125.741 121.223 0.740 0.000 2.316 131 L HA 0.768 5.108 4.340 0.000 0.000 0.280 131 L C -0.618 176.512 176.870 0.434 0.000 1.006 131 L CA -0.995 54.208 54.840 0.605 0.000 0.836 131 L CB 0.388 42.764 42.059 0.527 0.000 1.221 131 L HN 0.342 nan 8.230 nan 0.000 0.418 132 V N 2.881 123.018 119.914 0.372 0.000 3.019 132 V HA 0.674 4.795 4.120 0.000 0.000 0.317 132 V C -0.870 175.390 176.094 0.277 0.000 1.094 132 V CA -0.987 61.464 62.300 0.251 0.000 1.000 132 V CB 1.916 33.831 31.823 0.155 0.000 1.060 132 V HN 0.725 nan 8.190 nan 0.000 0.443 133 L N 2.381 123.772 121.223 0.280 0.000 2.277 133 L HA 0.565 4.905 4.340 0.000 0.000 0.284 133 L C -0.009 176.982 176.870 0.201 0.000 1.028 133 L CA -0.286 54.727 54.840 0.288 0.000 0.835 133 L CB 0.741 43.017 42.059 0.362 0.000 1.215 133 L HN 0.888 nan 8.230 nan 0.000 0.425 134 K N 4.464 124.955 120.400 0.152 0.000 2.290 134 K HA 0.555 4.875 4.320 0.000 0.000 0.250 134 K C 0.760 177.403 176.600 0.071 0.000 1.092 134 K CA 0.486 56.834 56.287 0.101 0.000 1.006 134 K CB 0.137 32.690 32.500 0.088 0.000 1.549 134 K HN 0.919 nan 8.250 nan 0.000 0.436 135 G N 3.472 112.305 108.800 0.055 0.000 3.031 135 G HA2 -0.389 3.571 3.960 0.000 0.000 0.289 135 G HA3 -0.389 3.571 3.960 0.000 0.000 0.289 135 G C 0.228 175.143 174.900 0.024 0.000 1.393 135 G CA 0.488 45.602 45.100 0.025 0.000 1.010 135 G HN 0.705 nan 8.290 nan 0.000 0.579 136 D N 0.410 120.830 120.400 0.033 0.000 2.500 136 D HA 0.371 5.012 4.640 0.000 0.000 0.217 136 D C 0.655 177.003 176.300 0.079 0.000 1.159 136 D CA 0.194 54.218 54.000 0.041 0.000 0.828 136 D CB 0.477 41.288 40.800 0.019 0.000 1.039 136 D HN 0.569 nan 8.370 nan 0.000 0.512 137 K N 0.606 121.053 120.400 0.078 0.000 2.259 137 K HA 0.498 4.819 4.320 0.000 0.000 0.249 137 K C -0.642 176.022 176.600 0.107 0.000 0.942 137 K CA -0.827 55.498 56.287 0.064 0.000 0.816 137 K CB 2.570 35.075 32.500 0.008 0.000 1.155 137 K HN -0.025 nan 8.250 nan 0.000 0.428 138 L N 1.818 123.096 121.223 0.092 0.000 2.375 138 L HA 0.603 4.943 4.340 0.000 0.000 0.271 138 L C -0.103 176.870 176.870 0.172 0.000 1.107 138 L CA -0.374 54.582 54.840 0.193 0.000 0.806 138 L CB 1.403 43.619 42.059 0.261 0.000 1.146 138 L HN 0.756 nan 8.230 nan 0.000 0.447 139 A N 2.431 125.475 122.820 0.372 0.000 2.594 139 A HA 0.710 5.030 4.320 0.000 0.000 0.295 139 A C -1.375 176.539 177.584 0.549 0.000 1.071 139 A CA -0.461 51.833 52.037 0.428 0.000 0.685 139 A CB 1.790 20.931 19.000 0.234 0.000 1.285 139 A HN 0.308 nan 8.150 nan 0.000 0.405 140 V N 1.711 121.961 119.914 0.560 0.000 2.398 140 V HA 0.659 4.779 4.120 0.000 0.000 0.286 140 V C 0.081 176.365 176.094 0.317 0.000 1.026 140 V CA -0.061 62.525 62.300 0.477 0.000 0.868 140 V CB 1.021 33.105 31.823 0.434 0.000 0.982 140 V HN 1.416 nan 8.190 nan 0.000 0.443 141 V N 2.131 122.230 119.914 0.308 0.000 3.181 141 V HA 1.026 5.146 4.120 0.000 0.000 0.308 141 V C -0.483 175.780 176.094 0.280 0.000 1.214 141 V CA -0.564 61.881 62.300 0.242 0.000 1.053 141 V CB 2.224 34.176 31.823 0.215 0.000 1.069 141 V HN 0.928 nan 8.190 nan 0.000 0.441 142 S N 0.333 116.173 115.700 0.233 0.000 2.595 142 S HA 0.948 5.419 4.470 0.000 0.000 0.281 142 S C -0.430 174.334 174.600 0.275 0.000 1.117 142 S CA 0.004 58.351 58.200 0.245 0.000 0.873 142 S CB 1.934 65.169 63.200 0.059 0.000 1.108 142 S HN 2.134 nan 8.310 nan 0.000 0.477 143 T N -1.153 113.612 114.554 0.352 0.000 2.901 143 T HA 0.872 5.222 4.350 0.000 0.000 0.293 143 T C -0.122 174.724 174.700 0.244 0.000 1.084 143 T CA -0.723 61.552 62.100 0.292 0.000 1.008 143 T CB 1.222 70.305 68.868 0.358 0.000 1.170 143 T HN 1.376 nan 8.240 nan 0.000 0.509 144 A N 1.715 124.641 122.820 0.178 0.000 2.293 144 A HA 0.738 5.059 4.320 0.000 0.000 0.302 144 A C 0.876 178.587 177.584 0.212 0.000 1.119 144 A CA -0.570 51.542 52.037 0.125 0.000 0.823 144 A CB -0.368 18.670 19.000 0.063 0.000 1.097 144 A HN 1.039 nan 8.150 nan 0.000 0.491 145 N N -0.023 118.774 118.700 0.163 0.000 1.276 145 N HA -0.211 4.529 4.740 0.000 0.000 0.137 145 N C 0.180 176.168 175.510 0.798 0.000 0.642 145 N CA 1.873 55.171 53.050 0.412 0.000 0.986 145 N CB -0.625 38.036 38.487 0.291 0.000 1.277 145 N HN 0.741 nan 8.380 nan 0.000 0.495 146 Q N 1.905 122.010 119.800 0.509 0.000 2.175 146 Q HA 0.268 4.608 4.340 0.000 0.000 0.225 146 Q C -0.875 175.177 176.000 0.087 0.000 0.837 146 Q CA 0.018 55.987 55.803 0.277 0.000 1.032 146 Q CB -0.032 28.718 28.738 0.019 0.000 1.137 146 Q HN 0.409 nan 8.270 nan 0.000 0.483 147 D N 0.856 121.344 120.400 0.146 0.000 2.362 147 D HA 0.138 4.779 4.640 0.000 0.000 0.242 147 D C -0.161 176.129 176.300 -0.017 0.000 1.132 147 D CA 0.368 54.397 54.000 0.048 0.000 0.907 147 D CB 1.140 41.986 40.800 0.075 0.000 1.195 147 D HN -0.100 nan 8.370 nan 0.000 0.429 148 S N 0.442 116.044 115.700 -0.163 0.000 2.536 148 S HA 0.426 4.896 4.470 0.000 0.000 0.287 148 S C -2.126 172.224 174.600 -0.416 0.000 1.101 148 S CA -1.610 56.340 58.200 -0.417 0.000 0.950 148 S CB 1.886 64.803 63.200 -0.472 0.000 1.056 148 S HN 0.097 nan 8.310 nan 0.000 0.481 149 P HA -0.048 nan 4.420 nan 0.000 0.223 149 P C 1.349 178.490 177.300 -0.266 0.000 1.144 149 P CA 0.792 63.659 63.100 -0.388 0.000 0.783 149 P CB -0.016 31.410 31.700 -0.457 0.000 0.771 150 L N -1.598 119.439 121.223 -0.310 0.000 2.362 150 L HA -0.016 4.324 4.340 0.000 0.000 0.219 150 L C 2.586 179.384 176.870 -0.120 0.000 1.134 150 L CA 0.977 55.709 54.840 -0.180 0.000 0.807 150 L CB -0.734 41.212 42.059 -0.188 0.000 0.927 150 L HN -0.052 nan 8.230 nan 0.000 0.447 151 M N -0.826 118.694 119.600 -0.134 0.000 2.562 151 M HA 0.140 4.621 4.480 0.000 0.000 0.257 151 M C 0.944 177.210 176.300 -0.058 0.000 1.099 151 M CA 0.568 55.817 55.300 -0.085 0.000 1.099 151 M CB -0.000 32.550 32.600 -0.083 0.000 1.427 151 M HN 0.310 nan 8.290 nan 0.000 0.489 152 G N 0.487 109.250 108.800 -0.062 0.000 2.662 152 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 152 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 152 G C -0.095 174.788 174.900 -0.029 0.000 1.271 152 G CA -0.573 44.505 45.100 -0.036 0.000 0.816 152 G HN 0.396 nan 8.290 nan 0.000 0.608 153 E N 0.284 120.475 120.200 -0.014 0.000 2.106 153 E HA -0.055 4.296 4.350 0.000 0.000 0.192 153 E C 2.911 179.511 176.600 0.000 0.000 0.984 153 E CA 1.309 57.707 56.400 -0.004 0.000 0.806 153 E CB -0.085 29.618 29.700 0.005 0.000 0.750 153 E HN 0.868 nan 8.360 nan 0.000 0.458 154 A N 1.370 124.189 122.820 -0.001 0.000 1.908 154 A HA -0.192 4.128 4.320 0.000 0.000 0.218 154 A C 2.148 179.733 177.584 0.002 0.000 1.181 154 A CA 1.303 53.341 52.037 0.002 0.000 0.627 154 A CB -0.449 18.551 19.000 0.001 0.000 0.818 154 A HN 0.139 nan 8.150 nan 0.000 0.445 155 I N -0.731 119.836 120.570 -0.004 0.000 2.512 155 I HA -0.096 4.074 4.170 0.000 0.000 0.247 155 I C 2.612 178.731 176.117 0.002 0.000 1.094 155 I CA 1.350 62.649 61.300 -0.003 0.000 1.427 155 I CB -0.124 37.868 38.000 -0.013 0.000 1.149 155 I HN 0.453 nan 8.210 nan 0.000 0.438 156 S N 0.042 115.738 115.700 -0.006 0.000 2.524 156 S HA 0.211 4.681 4.470 0.000 0.000 0.216 156 S C 1.669 176.282 174.600 0.021 0.000 0.987 156 S CA 0.486 58.689 58.200 0.005 0.000 0.909 156 S CB 0.618 63.802 63.200 -0.026 0.000 0.781 156 S HN 0.600 nan 8.310 nan 0.000 0.521 157 G N 0.480 109.289 108.800 0.014 0.000 2.179 157 G HA2 0.037 3.997 3.960 0.000 0.000 0.260 157 G HA3 0.037 3.997 3.960 0.000 0.000 0.260 157 G C 0.163 175.079 174.900 0.027 0.000 0.977 157 G CA -0.035 45.079 45.100 0.024 0.000 0.641 157 G HN 1.499 nan 8.290 nan 0.000 0.533 158 A N -1.188 121.638 122.820 0.010 0.000 2.593 158 A HA 1.068 5.388 4.320 0.000 0.000 0.290 158 A C -0.069 177.498 177.584 -0.028 0.000 1.126 158 A CA 0.602 52.643 52.037 0.007 0.000 0.695 158 A CB 1.448 20.460 19.000 0.020 0.000 1.290 158 A HN 2.020 nan 8.150 nan 0.000 0.414 159 S N -1.143 114.544 115.700 -0.022 0.000 2.625 159 S HA 0.964 5.435 4.470 0.000 0.000 0.271 159 S C -0.167 174.424 174.600 -0.015 0.000 1.161 159 S CA -0.050 58.130 58.200 -0.033 0.000 0.820 159 S CB 1.042 64.239 63.200 -0.006 0.000 1.137 159 S HN 2.854 nan 8.310 nan 0.000 0.470 160 G N -0.076 108.721 108.800 -0.005 0.000 2.392 160 G HA2 0.299 4.259 3.960 0.000 0.000 0.677 160 G HA3 0.299 4.259 3.960 0.000 0.000 0.677 160 G C -1.481 173.454 174.900 0.058 0.000 1.334 160 G CA -0.797 44.334 45.100 0.052 0.000 0.961 160 G HN 1.411 nan 8.290 nan 0.000 0.616 161 F N 2.442 122.381 119.950 -0.019 0.000 2.411 161 F HA 0.639 5.166 4.527 0.001 0.000 0.355 161 F C -1.887 173.919 175.800 0.010 0.000 1.117 161 F CA -2.607 55.377 58.000 -0.026 0.000 1.139 161 F CB 1.598 40.599 39.000 0.002 0.000 1.120 161 F HN 0.231 nan 8.300 nan 0.000 0.493 162 P HA 0.047 nan 4.420 nan 0.000 0.271 162 P C 0.429 177.474 177.300 -0.425 0.000 1.233 162 P CA 0.150 62.984 63.100 -0.443 0.000 0.764 162 P CB 0.552 31.947 31.700 -0.509 0.000 0.825 163 I N 2.539 123.105 120.570 -0.007 0.000 2.927 163 I HA 0.212 4.382 4.170 0.000 0.000 0.268 163 I C 1.065 177.269 176.117 0.144 0.000 1.153 163 I CA 1.360 62.728 61.300 0.113 0.000 1.459 163 I CB -0.374 37.778 38.000 0.254 0.000 1.149 163 I HN 0.386 nan 8.210 nan 0.000 0.443 164 M N 0.095 119.836 119.600 0.236 0.000 2.562 164 M HA 0.541 5.021 4.480 0.000 0.000 0.281 164 M C -1.855 174.685 176.300 0.400 0.000 1.195 164 M CA -0.300 55.149 55.300 0.248 0.000 0.888 164 M CB 2.209 34.882 32.600 0.121 0.000 1.731 164 M HN 0.041 nan 8.290 nan 0.000 0.493 165 G N 2.232 111.232 108.800 0.333 0.000 2.690 165 G HA2 0.668 4.628 3.960 0.000 0.000 0.293 165 G HA3 0.668 4.628 3.960 0.000 0.000 0.293 165 G C -2.717 172.240 174.900 0.096 0.000 1.399 165 G CA -0.642 44.528 45.100 0.116 0.000 0.890 165 G HN 0.740 nan 8.290 nan 0.000 0.485 166 L N 0.813 121.919 121.223 -0.194 0.000 2.356 166 L HA 0.617 4.957 4.340 0.000 0.000 0.277 166 L C -0.973 175.383 176.870 -0.856 0.000 0.996 166 L CA -0.814 53.706 54.840 -0.533 0.000 0.822 166 L CB 2.005 43.583 42.059 -0.803 0.000 1.256 166 L HN 0.478 nan 8.230 nan 0.000 0.413 167 D N 3.228 122.763 120.400 -1.441 0.000 2.339 167 D HA 0.201 4.841 4.640 0.000 0.000 0.256 167 D C 0.550 176.296 176.300 -0.924 0.000 1.214 167 D CA 0.052 52.819 54.000 -2.056 0.000 0.877 167 D CB 1.218 40.620 40.800 -2.330 0.000 1.111 167 D HN 0.390 nan 8.370 nan 0.000 0.478 168 V N 1.562 121.038 119.914 -0.730 0.000 3.121 168 V HA 0.396 4.516 4.120 0.000 0.000 0.344 168 V C 0.162 176.118 176.094 -0.231 0.000 1.390 168 V CA -1.011 61.107 62.300 -0.302 0.000 1.177 168 V CB -1.150 30.517 31.823 -0.260 0.000 1.163 168 V HN 0.270 nan 8.190 nan 0.000 0.484 169 W N 1.453 122.322 121.300 -0.718 0.000 2.158 169 W HA 0.358 5.018 4.660 -0.000 0.000 0.339 169 W C 1.575 177.558 176.519 -0.894 0.000 1.294 169 W CA -0.004 56.886 57.345 -0.759 0.000 1.231 169 W CB 0.504 29.324 29.460 -1.066 0.000 1.143 169 W HN 0.250 nan 8.180 nan 0.000 0.571 170 E N 0.359 120.180 120.200 -0.633 0.000 2.204 170 E HA -0.273 4.077 4.350 0.000 0.000 0.195 170 E C 1.946 178.037 176.600 -0.849 0.000 0.990 170 E CA 1.509 57.321 56.400 -0.979 0.000 0.821 170 E CB -0.239 29.083 29.700 -0.630 0.000 0.750 170 E HN 0.631 nan 8.360 nan 0.000 0.477 171 H N -0.746 118.032 119.070 -0.487 0.000 2.518 171 H HA 0.114 4.670 4.556 0.000 0.000 0.289 171 H C 1.750 176.731 175.328 -0.578 0.000 1.051 171 H CA 0.799 56.565 56.048 -0.470 0.000 1.280 171 H CB 0.018 29.444 29.762 -0.560 0.000 1.380 171 H HN 0.112 nan 8.280 nan 0.000 0.566 172 A N 0.879 123.316 122.820 -0.640 0.000 2.167 172 A HA -0.042 4.279 4.320 0.000 0.000 0.214 172 A C 1.179 178.474 177.584 -0.481 0.000 1.151 172 A CA 0.759 52.504 52.037 -0.487 0.000 0.735 172 A CB -0.538 18.180 19.000 -0.469 0.000 0.802 172 A HN 0.769 nan 8.150 nan 0.000 0.467 173 Y N -7.410 112.572 120.300 -0.530 0.000 2.795 173 Y HA 0.387 4.937 4.550 -0.000 0.000 0.274 173 Y C 1.117 176.976 175.900 -0.069 0.000 1.035 173 Y CA -0.933 56.900 58.100 -0.444 0.000 1.252 173 Y CB -0.516 37.248 38.460 -1.159 0.000 1.399 173 Y HN 0.003 nan 8.280 nan 0.000 0.579 174 Y N 1.475 121.568 120.300 -0.345 0.000 2.263 174 Y HA -0.037 4.514 4.550 0.002 0.000 0.292 174 Y C 2.013 177.889 175.900 -0.041 0.000 1.130 174 Y CA 1.850 59.851 58.100 -0.164 0.000 1.179 174 Y CB -0.031 38.268 38.460 -0.268 0.000 0.998 174 Y HN 0.229 nan 8.280 nan 0.000 0.532 175 L N -0.132 121.115 121.223 0.040 0.000 2.079 175 L HA -0.260 4.081 4.340 0.000 0.000 0.210 175 L C 2.436 179.255 176.870 -0.084 0.000 1.081 175 L CA 1.952 56.792 54.840 -0.000 0.000 0.752 175 L CB -0.376 41.694 42.059 0.019 0.000 0.896 175 L HN 0.148 nan 8.230 nan 0.000 0.433 176 K N -0.433 119.897 120.400 -0.116 0.000 2.214 176 K HA 0.008 4.328 4.320 0.000 0.000 0.201 176 K C 1.680 178.009 176.600 -0.452 0.000 1.049 176 K CA 0.597 56.687 56.287 -0.329 0.000 0.978 176 K CB 0.197 32.390 32.500 -0.512 0.000 0.842 176 K HN 0.096 nan 8.250 nan 0.000 0.474 177 F N 1.506 121.424 119.950 -0.054 0.000 2.721 177 F HA 0.206 4.735 4.527 0.003 0.000 0.301 177 F C 0.738 176.425 175.800 -0.188 0.000 1.096 177 F CA -0.493 57.471 58.000 -0.060 0.000 1.308 177 F CB 0.228 39.234 39.000 0.010 0.000 1.086 177 F HN 0.007 nan 8.300 nan 0.000 0.587 178 Q N 0.877 120.490 119.800 -0.311 0.000 1.918 178 Q HA -0.365 3.975 4.340 0.000 0.000 0.390 178 Q C 1.559 177.248 176.000 -0.519 0.000 0.761 178 Q CA 2.049 57.226 55.803 -1.045 0.000 0.885 178 Q CB -1.339 27.022 28.738 -0.629 0.000 3.219 178 Q HN 0.454 nan 8.270 nan 0.000 0.778 179 N N 0.961 119.551 118.700 -0.183 0.000 2.515 179 N HA -0.095 4.645 4.740 0.000 0.000 0.185 179 N C -0.160 175.397 175.510 0.078 0.000 1.109 179 N CA 0.746 53.868 53.050 0.119 0.000 0.903 179 N CB -0.024 38.529 38.487 0.110 0.000 0.969 179 N HN 0.345 nan 8.380 nan 0.000 0.450 180 R N 1.581 122.104 120.500 0.039 0.000 4.154 180 R HA 0.142 4.482 4.340 0.000 0.000 0.186 180 R C 1.293 177.497 176.300 -0.159 0.000 1.750 180 R CA -0.213 55.887 56.100 0.001 0.000 1.431 180 R CB 0.030 30.378 30.300 0.080 0.000 1.383 180 R HN 0.263 nan 8.270 nan 0.000 0.788 181 R N 1.637 121.947 120.500 -0.316 0.000 2.105 181 R HA -0.109 4.231 4.340 0.000 0.000 0.239 181 R C -0.872 175.191 176.300 -0.395 0.000 1.135 181 R CA 1.336 57.032 56.100 -0.674 0.000 0.967 181 R CB -0.504 29.437 30.300 -0.598 0.000 0.861 181 R HN 0.240 nan 8.270 nan 0.000 0.442 182 P HA -0.116 nan 4.420 nan 0.000 0.216 182 P C 0.330 177.547 177.300 -0.139 0.000 1.150 182 P CA 1.308 64.320 63.100 -0.147 0.000 0.837 182 P CB -0.025 31.632 31.700 -0.071 0.000 0.786 183 D N -1.946 118.383 120.400 -0.119 0.000 2.144 183 D HA -0.180 4.461 4.640 0.000 0.000 0.200 183 D C 1.836 177.959 176.300 -0.294 0.000 0.978 183 D CA 1.068 55.036 54.000 -0.052 0.000 0.833 183 D CB -0.901 40.001 40.800 0.170 0.000 0.961 183 D HN 0.215 nan 8.370 nan 0.000 0.470 184 Y N 1.635 121.406 120.300 -0.882 0.000 2.145 184 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 184 Y C 2.120 177.722 175.900 -0.497 0.000 1.145 184 Y CA 1.177 58.545 58.100 -1.220 0.000 1.148 184 Y CB -0.485 37.182 38.460 -1.322 0.000 0.981 184 Y HN -0.109 nan 8.280 nan 0.000 0.507 185 I N 0.075 120.313 120.570 -0.553 0.000 2.226 185 I HA -0.283 3.887 4.170 0.000 0.000 0.245 185 I C 2.328 178.218 176.117 -0.378 0.000 1.100 185 I CA 1.613 62.604 61.300 -0.514 0.000 1.374 185 I CB -0.405 37.400 38.000 -0.324 0.000 1.057 185 I HN 0.098 nan 8.210 nan 0.000 0.413 186 K N 1.060 121.358 120.400 -0.170 0.000 2.057 186 K HA -0.205 4.115 4.320 0.000 0.000 0.206 186 K C 1.975 178.587 176.600 0.019 0.000 1.050 186 K CA 1.338 57.647 56.287 0.036 0.000 0.935 186 K CB -0.138 32.423 32.500 0.101 0.000 0.715 186 K HN 0.019 nan 8.250 nan 0.000 0.439 187 E N -0.578 119.620 120.200 -0.005 0.000 2.204 187 E HA -0.140 4.210 4.350 0.000 0.000 0.195 187 E C 1.531 178.084 176.600 -0.079 0.000 0.990 187 E CA 0.679 57.133 56.400 0.090 0.000 0.821 187 E CB -0.335 29.568 29.700 0.338 0.000 0.750 187 E HN 0.308 nan 8.360 nan 0.000 0.477 188 F N -0.702 119.023 119.950 -0.376 0.000 2.161 188 F HA -0.175 4.351 4.527 -0.000 0.000 0.300 188 F C 1.378 176.871 175.800 -0.511 0.000 1.089 188 F CA 1.413 59.092 58.000 -0.535 0.000 1.282 188 F CB -0.649 37.938 39.000 -0.689 0.000 1.010 188 F HN 0.123 nan 8.300 nan 0.000 0.485 189 W N 0.655 121.741 121.300 -0.355 0.000 2.387 189 W HA -0.197 4.463 4.660 -0.000 0.000 0.272 189 W C 1.956 178.229 176.519 -0.409 0.000 1.224 189 W CA 0.629 57.731 57.345 -0.405 0.000 1.210 189 W CB -0.515 28.850 29.460 -0.159 0.000 1.125 189 W HN -0.021 nan 8.180 nan 0.000 0.572 190 N N 0.067 118.588 118.700 -0.297 0.000 2.463 190 N HA -0.066 4.675 4.740 0.000 0.000 0.181 190 N C 1.386 176.569 175.510 -0.544 0.000 1.078 190 N CA 1.508 54.268 53.050 -0.482 0.000 0.902 190 N CB 0.075 37.960 38.487 -1.002 0.000 0.970 190 N HN 0.242 nan 8.380 nan 0.000 0.451 191 V N -2.956 116.587 119.914 -0.619 0.000 3.346 191 V HA 0.298 4.418 4.120 0.000 0.000 0.309 191 V C 0.496 176.225 176.094 -0.609 0.000 1.457 191 V CA -0.360 61.597 62.300 -0.573 0.000 1.069 191 V CB -0.073 31.338 31.823 -0.686 0.000 0.944 191 V HN -0.261 nan 8.190 nan 0.000 0.449 192 V N 3.067 122.483 119.914 -0.829 0.000 2.529 192 V HA 0.180 4.300 4.120 0.000 0.000 0.292 192 V C 0.730 176.344 176.094 -0.800 0.000 1.028 192 V CA 0.281 61.976 62.300 -1.008 0.000 1.074 192 V CB 0.568 31.502 31.823 -1.482 0.000 0.958 192 V HN 0.599 nan 8.190 nan 0.000 0.481 193 N N 4.124 122.501 118.700 -0.539 0.000 2.508 193 N HA 0.093 4.833 4.740 0.000 0.000 0.253 193 N C 0.569 175.914 175.510 -0.274 0.000 1.145 193 N CA -0.091 52.776 53.050 -0.305 0.000 0.973 193 N CB 0.291 38.699 38.487 -0.131 0.000 1.305 193 N HN 0.732 nan 8.380 nan 0.000 0.506 194 W N 1.696 122.960 121.300 -0.059 0.000 2.425 194 W HA -0.064 4.596 4.660 -0.000 0.000 0.277 194 W C 1.532 178.044 176.519 -0.012 0.000 1.231 194 W CA -0.117 57.201 57.345 -0.044 0.000 1.248 194 W CB 0.342 29.762 29.460 -0.066 0.000 1.117 194 W HN 0.425 nan 8.180 nan 0.000 0.568 195 D N 0.214 120.724 120.400 0.183 0.000 2.097 195 D HA -0.197 4.443 4.640 0.000 0.000 0.197 195 D C 1.805 178.179 176.300 0.122 0.000 0.984 195 D CA 1.579 55.660 54.000 0.135 0.000 0.826 195 D CB -0.548 40.308 40.800 0.094 0.000 0.973 195 D HN 0.163 nan 8.370 nan 0.000 0.460 196 E N 1.140 121.395 120.200 0.092 0.000 2.072 196 E HA -0.078 4.272 4.350 0.000 0.000 0.191 196 E C 1.904 178.578 176.600 0.124 0.000 0.985 196 E CA 1.306 57.762 56.400 0.094 0.000 0.801 196 E CB -0.309 29.431 29.700 0.066 0.000 0.750 196 E HN 0.153 nan 8.360 nan 0.000 0.452 197 A N 0.811 123.702 122.820 0.119 0.000 1.902 197 A HA -0.080 4.240 4.320 0.000 0.000 0.217 197 A C 2.454 180.183 177.584 0.241 0.000 1.181 197 A CA 2.207 54.346 52.037 0.169 0.000 0.623 197 A CB -1.080 18.024 19.000 0.175 0.000 0.818 197 A HN 0.383 nan 8.150 nan 0.000 0.443 198 A N -0.189 122.770 122.820 0.232 0.000 1.902 198 A HA 0.163 4.484 4.320 0.000 0.000 0.217 198 A C 2.517 180.250 177.584 0.249 0.000 1.181 198 A CA 2.116 54.294 52.037 0.235 0.000 0.623 198 A CB -1.049 18.054 19.000 0.172 0.000 0.818 198 A HN 1.073 nan 8.150 nan 0.000 0.443 199 A N 0.009 122.944 122.820 0.190 0.000 1.883 199 A HA -0.203 4.117 4.320 0.000 0.000 0.217 199 A C 2.250 179.949 177.584 0.192 0.000 1.186 199 A CA 1.663 53.797 52.037 0.161 0.000 0.624 199 A CB -0.508 18.569 19.000 0.128 0.000 0.822 199 A HN 0.563 nan 8.150 nan 0.000 0.444 200 R N -2.142 118.503 120.500 0.241 0.000 2.096 200 R HA -0.092 4.248 4.340 0.000 0.000 0.235 200 R C 1.976 178.510 176.300 0.389 0.000 1.127 200 R CA 1.454 57.752 56.100 0.331 0.000 0.968 200 R CB -0.471 30.020 30.300 0.317 0.000 0.861 200 R HN 0.580 nan 8.270 nan 0.000 0.440 201 F N 1.480 121.554 119.950 0.207 0.000 2.234 201 F HA -0.093 4.434 4.527 0.001 0.000 0.299 201 F C 2.198 178.061 175.800 0.104 0.000 1.087 201 F CA 1.094 59.197 58.000 0.172 0.000 1.340 201 F CB -0.231 38.848 39.000 0.132 0.000 1.031 201 F HN -0.036 nan 8.300 nan 0.000 0.500 202 A N 0.141 123.004 122.820 0.071 0.000 1.897 202 A HA 0.050 4.370 4.320 0.000 0.000 0.215 202 A C 2.404 179.926 177.584 -0.104 0.000 1.181 202 A CA 1.470 53.478 52.037 -0.048 0.000 0.620 202 A CB -1.441 17.591 19.000 0.054 0.000 0.821 202 A HN 0.433 nan 8.150 nan 0.000 0.443 203 A N -1.274 121.520 122.820 -0.044 0.000 1.898 203 A HA -0.009 4.311 4.320 0.000 0.000 0.216 203 A C 1.485 178.932 177.584 -0.229 0.000 1.181 203 A CA 1.826 53.808 52.037 -0.091 0.000 0.620 203 A CB -0.357 18.631 19.000 -0.020 0.000 0.819 203 A HN 0.520 nan 8.150 nan 0.000 0.442 204 K N -2.527 117.691 120.400 -0.302 0.000 3.529 204 K HA -0.227 4.094 4.320 0.000 0.000 0.313 204 K C 0.275 176.306 176.600 -0.947 0.000 1.316 204 K CA 1.813 57.796 56.287 -0.506 0.000 0.988 204 K CB -1.068 31.218 32.500 -0.356 0.000 1.252 204 K HN 0.660 nan 8.250 nan 0.000 0.438 205 K N 0.000 119.842 120.400 -0.930 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.796 56.287 -0.819 0.000 0.838 205 K CB 0.000 32.279 32.500 -0.369 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543