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 1var_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQTAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.317 176.600 -0.471 0.000 0.988 1 K CA 0.000 56.114 56.287 -0.287 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.114 0.000 1.064 2 H N -0.256 118.815 119.070 0.001 0.000 2.637 2 H HA 0.324 nan 4.556 nan 0.000 0.363 2 H C -1.410 173.882 175.328 -0.061 0.000 1.131 2 H CA -0.527 55.510 56.048 -0.018 0.000 1.183 2 H CB 2.564 32.254 29.762 -0.121 0.000 1.637 2 H HN -0.013 8.376 8.280 -0.087 -0.161 0.531 3 S N 2.160 117.918 115.700 0.096 0.000 2.536 3 S HA 0.036 nan 4.470 nan 0.000 0.287 3 S C -0.872 173.748 174.600 0.034 0.000 1.101 3 S CA -1.224 56.997 58.200 0.034 0.000 0.950 3 S CB 2.486 65.711 63.200 0.042 0.000 1.056 3 S HN -0.039 8.385 8.310 0.189 0.000 0.481 4 L N 2.522 123.712 121.223 -0.055 0.000 2.477 4 L HA 0.109 nan 4.340 nan 0.000 0.272 4 L C -1.214 175.626 176.870 -0.050 0.000 1.157 4 L CA -1.936 52.806 54.840 -0.163 0.000 0.889 4 L CB 0.204 42.110 42.059 -0.255 0.000 1.158 4 L HN 0.181 8.374 8.230 -0.061 0.000 0.473 5 P HA 0.125 nan 4.420 nan 0.000 0.276 5 P C -1.333 176.034 177.300 0.111 0.000 1.244 5 P CA -0.760 62.400 63.100 0.099 0.000 0.801 5 P CB 1.021 32.839 31.700 0.197 0.000 1.006 6 D N -0.639 119.795 120.400 0.056 0.000 2.362 6 D HA -0.010 nan 4.640 nan 0.000 0.242 6 D C -0.257 175.970 176.300 -0.122 0.000 1.132 6 D CA 0.365 54.347 54.000 -0.030 0.000 0.907 6 D CB 0.625 41.376 40.800 -0.082 0.000 1.195 6 D HN 0.032 8.427 8.370 0.042 0.000 0.429 7 L N 3.506 124.488 121.223 -0.401 0.000 2.349 7 L HA 0.283 nan 4.340 nan 0.000 0.275 7 L C -1.211 175.294 176.870 -0.609 0.000 1.115 7 L CA -1.761 52.664 54.840 -0.691 0.000 0.820 7 L CB 0.686 42.130 42.059 -1.025 0.000 1.135 7 L HN 0.067 8.006 8.230 -0.484 0.000 0.445 8 P HA 0.131 nan 4.420 nan 0.000 0.236 8 P C -2.290 174.904 177.300 -0.178 0.000 1.749 8 P CA -0.012 62.914 63.100 -0.290 0.000 0.994 8 P CB -0.027 31.629 31.700 -0.073 0.000 1.599 9 Y N -3.879 116.349 120.300 -0.120 0.000 2.914 9 Y HA 0.030 nan 4.550 nan 0.000 0.327 9 Y C -2.714 173.059 175.900 -0.211 0.000 1.440 9 Y CA -1.953 56.076 58.100 -0.119 0.000 1.086 9 Y CB -0.178 38.239 38.460 -0.070 0.000 1.544 9 Y HN -0.693 7.017 8.280 -0.766 0.110 0.442 10 D N -3.190 117.222 120.400 0.020 0.000 2.414 10 D HA 0.099 nan 4.640 nan 0.000 0.241 10 D C 0.455 176.726 176.300 -0.048 0.000 1.008 10 D CA -1.730 52.127 54.000 -0.238 0.000 1.001 10 D CB 2.113 42.778 40.800 -0.225 0.000 1.277 10 D HN -0.082 8.380 8.370 0.152 0.000 0.538 11 Y N -2.112 118.170 120.300 -0.031 0.000 2.738 11 Y HA -0.232 nan 4.550 nan 0.000 0.293 11 Y C 0.233 176.151 175.900 0.030 0.000 1.156 11 Y CA 0.438 58.536 58.100 -0.003 0.000 1.410 11 Y CB -1.386 37.048 38.460 -0.043 0.000 0.966 11 Y HN 0.351 8.108 8.280 -0.872 0.000 0.568 12 G N -5.206 103.675 108.800 0.135 0.000 3.215 12 G HA2 0.150 nan 3.960 nan 0.000 0.236 12 G HA3 0.150 nan 3.960 nan 0.000 0.236 12 G C -0.029 174.903 174.900 0.052 0.000 1.029 12 G CA -0.224 44.927 45.100 0.085 0.000 0.909 12 G HN -0.790 7.442 8.290 0.087 0.110 0.543 13 A N 2.825 125.679 122.820 0.056 0.000 2.186 13 A HA -0.095 nan 4.320 nan 0.000 0.219 13 A C 0.380 177.943 177.584 -0.035 0.000 1.159 13 A CA 2.369 54.412 52.037 0.011 0.000 0.680 13 A CB -0.559 18.461 19.000 0.033 0.000 0.787 13 A HN -0.073 8.030 8.150 0.100 0.107 0.467 14 L N -5.693 115.519 121.223 -0.018 0.000 2.693 14 L HA 0.262 nan 4.340 nan 0.000 0.235 14 L C -0.330 176.583 176.870 0.071 0.000 1.127 14 L CA -0.963 53.882 54.840 0.008 0.000 0.914 14 L CB -0.750 41.289 42.059 -0.033 0.000 1.193 14 L HN -0.327 7.850 8.230 0.028 0.070 0.502 15 E N 1.620 121.833 120.200 0.023 0.000 2.383 15 E HA 0.016 nan 4.350 nan 0.000 0.264 15 E C -1.324 175.190 176.600 -0.144 0.000 1.050 15 E CA -0.324 56.058 56.400 -0.030 0.000 0.896 15 E CB -0.191 29.499 29.700 -0.017 0.000 0.982 15 E HN -0.515 7.695 8.360 0.022 0.163 0.424 16 P HA 0.130 nan 4.420 nan 0.000 0.251 16 P C -0.187 177.036 177.300 -0.129 0.000 1.223 16 P CA 0.548 63.524 63.100 -0.206 0.000 0.796 16 P CB 0.665 32.240 31.700 -0.210 0.000 1.068 17 H N -0.725 118.410 119.070 0.110 0.000 2.289 17 H HA -0.239 nan 4.556 nan 0.000 0.296 17 H C 0.848 176.337 175.328 0.269 0.000 1.091 17 H CA 2.784 58.938 56.048 0.177 0.000 1.274 17 H CB 0.432 30.261 29.762 0.112 0.000 1.364 17 H HN -0.467 7.453 8.280 -0.476 0.074 0.490 18 I N -0.092 120.670 120.570 0.320 0.000 2.476 18 I HA -0.042 nan 4.170 nan 0.000 0.281 18 I C -2.533 173.693 176.117 0.183 0.000 1.040 18 I CA -1.489 59.999 61.300 0.314 0.000 1.094 18 I CB 1.230 39.433 38.000 0.340 0.000 1.219 18 I HN -0.360 7.897 8.210 0.257 0.108 0.450 19 N N 5.267 124.038 118.700 0.118 0.000 2.381 19 N HA -0.153 nan 4.740 nan 0.000 0.241 19 N C 0.912 176.474 175.510 0.085 0.000 1.279 19 N CA -0.107 52.982 53.050 0.064 0.000 0.896 19 N CB 0.879 39.367 38.487 0.002 0.000 1.118 19 N HN -0.063 8.541 8.380 0.103 -0.162 0.438 20 A N 2.056 124.920 122.820 0.073 0.000 1.917 20 A HA -0.442 nan 4.320 nan 0.000 0.219 20 A C 2.210 179.822 177.584 0.048 0.000 1.182 20 A CA 3.591 55.684 52.037 0.094 0.000 0.633 20 A CB -0.472 18.582 19.000 0.090 0.000 0.819 20 A HN 0.131 8.623 8.150 0.055 -0.308 0.448 21 Q N -1.152 118.662 119.800 0.023 0.000 2.135 21 Q HA -0.285 nan 4.340 nan 0.000 0.204 21 Q C 2.474 178.472 176.000 -0.004 0.000 0.981 21 Q CA 2.911 58.710 55.803 -0.006 0.000 0.856 21 Q CB -0.304 28.433 28.738 -0.002 0.000 0.902 21 Q HN -0.461 7.902 8.270 0.025 -0.078 0.425 22 I N 0.093 120.691 120.570 0.046 0.000 2.286 22 I HA -0.469 nan 4.170 nan 0.000 0.245 22 I C 2.065 178.273 176.117 0.152 0.000 1.104 22 I CA 4.008 65.369 61.300 0.102 0.000 1.397 22 I CB 0.044 38.125 38.000 0.136 0.000 1.072 22 I HN 0.092 8.645 8.210 0.052 -0.312 0.417 23 M N -2.342 117.332 119.600 0.124 0.000 2.374 23 M HA -0.368 nan 4.480 nan 0.000 0.264 23 M C 2.420 178.557 176.300 -0.273 0.000 1.067 23 M CA 3.066 58.430 55.300 0.106 0.000 1.103 23 M CB -1.080 31.648 32.600 0.212 0.000 1.402 23 M HN -0.502 7.857 8.290 0.114 0.000 0.444 24 Q N 1.053 120.544 119.800 -0.515 0.000 2.013 24 Q HA -0.140 nan 4.340 nan 0.000 0.195 24 Q C 2.590 178.328 176.000 -0.436 0.000 0.974 24 Q CA 3.147 58.319 55.803 -1.051 0.000 0.826 24 Q CB 0.319 28.569 28.738 -0.813 0.000 0.895 24 Q HN -0.397 7.685 8.270 -0.269 0.027 0.448 25 L N -0.253 120.852 121.223 -0.196 0.000 2.043 25 L HA -0.499 nan 4.340 nan 0.000 0.212 25 L C 1.830 178.720 176.870 0.032 0.000 1.075 25 L CA 3.356 58.136 54.840 -0.100 0.000 0.752 25 L CB -0.392 41.651 42.059 -0.026 0.000 0.891 25 L HN -0.367 7.759 8.230 -0.173 0.000 0.432 26 H N -1.311 117.805 119.070 0.077 0.000 2.270 26 H HA -0.492 nan 4.556 nan 0.000 0.299 26 H C 1.789 177.278 175.328 0.269 0.000 1.077 26 H CA 3.406 59.622 56.048 0.280 0.000 1.294 26 H CB 0.542 30.570 29.762 0.444 0.000 1.371 26 H HN 0.248 8.544 8.280 0.217 0.114 0.491 27 H N -1.153 117.949 119.070 0.053 0.000 2.326 27 H HA -0.208 nan 4.556 nan 0.000 0.301 27 H C 1.912 177.195 175.328 -0.075 0.000 1.081 27 H CA 2.971 58.968 56.048 -0.085 0.000 1.334 27 H CB 0.445 29.878 29.762 -0.548 0.000 1.385 27 H HN -0.635 7.721 8.280 0.126 0.000 0.504 28 S N -2.723 112.999 115.700 0.037 0.000 2.524 28 S HA -0.047 nan 4.470 nan 0.000 0.216 28 S C 0.634 175.156 174.600 -0.131 0.000 0.987 28 S CA 2.061 60.254 58.200 -0.012 0.000 0.909 28 S CB 0.823 64.027 63.200 0.007 0.000 0.781 28 S HN 0.121 8.408 8.310 -0.037 0.000 0.521 29 K N 1.834 122.114 120.400 -0.201 0.000 2.218 29 K HA 0.176 nan 4.320 nan 0.000 0.214 29 K C 2.067 178.389 176.600 -0.463 0.000 1.033 29 K CA 0.870 56.950 56.287 -0.346 0.000 0.949 29 K CB 0.486 32.707 32.500 -0.465 0.000 0.993 29 K HN -0.506 7.614 8.250 -0.158 0.035 0.464 30 H N 0.381 119.276 119.070 -0.292 0.000 2.253 30 H HA -0.229 nan 4.556 nan 0.000 0.299 30 H C 2.497 177.381 175.328 -0.740 0.000 1.064 30 H CA 3.880 59.586 56.048 -0.571 0.000 1.264 30 H CB 0.159 29.549 29.762 -0.621 0.000 1.371 30 H HN -0.612 7.379 8.280 -0.483 0.000 0.493 31 H N 0.348 119.153 119.070 -0.442 0.000 2.431 31 H HA -0.358 nan 4.556 nan 0.000 0.297 31 H C 1.688 176.882 175.328 -0.223 0.000 1.115 31 H CA 3.235 59.133 56.048 -0.250 0.000 1.277 31 H CB -0.233 29.530 29.762 0.002 0.000 1.372 31 H HN -0.238 7.997 8.280 -0.075 0.000 0.516 32 A N -2.647 120.101 122.820 -0.119 0.000 1.929 32 A HA -0.174 nan 4.320 nan 0.000 0.216 32 A C 1.603 179.110 177.584 -0.129 0.000 1.176 32 A CA 2.498 54.457 52.037 -0.131 0.000 0.628 32 A CB -1.007 17.904 19.000 -0.148 0.000 0.816 32 A HN 0.059 8.067 8.150 -0.179 0.035 0.444 33 A N -0.778 121.898 122.820 -0.240 0.000 1.930 33 A HA -0.197 nan 4.320 nan 0.000 0.217 33 A C 1.869 179.395 177.584 -0.098 0.000 1.175 33 A CA 2.718 54.642 52.037 -0.188 0.000 0.627 33 A CB -0.784 18.070 19.000 -0.242 0.000 0.815 33 A HN -0.162 7.694 8.150 -0.337 0.092 0.443 34 Y N -2.130 118.163 120.300 -0.011 0.000 2.097 34 Y HA -0.414 nan 4.550 nan 0.000 0.282 34 Y C 2.379 178.255 175.900 -0.040 0.000 1.152 34 Y CA 2.096 60.170 58.100 -0.042 0.000 1.136 34 Y CB -1.007 37.410 38.460 -0.071 0.000 0.975 34 Y HN -0.437 7.432 8.280 -0.525 0.095 0.498 35 V N -1.826 118.150 119.914 0.104 0.000 2.490 35 V HA -0.481 nan 4.120 nan 0.000 0.250 35 V C 1.356 177.442 176.094 -0.013 0.000 1.061 35 V CA 3.710 65.968 62.300 -0.070 0.000 1.064 35 V CB -0.821 30.869 31.823 -0.222 0.000 0.670 35 V HN -0.328 7.955 8.190 0.155 0.000 0.461 36 N N 0.599 119.304 118.700 0.008 0.000 2.058 36 N HA -0.422 nan 4.740 nan 0.000 0.191 36 N C 1.771 177.312 175.510 0.053 0.000 1.037 36 N CA 4.125 57.188 53.050 0.021 0.000 0.848 36 N CB -0.085 38.408 38.487 0.010 0.000 1.021 36 N HN -0.402 7.979 8.380 0.001 0.000 0.422 37 N N 0.974 119.719 118.700 0.075 0.000 2.166 37 N HA -0.324 nan 4.740 nan 0.000 0.186 37 N C 2.329 177.903 175.510 0.106 0.000 1.019 37 N CA 3.114 56.229 53.050 0.108 0.000 0.856 37 N CB 0.020 38.602 38.487 0.159 0.000 0.993 37 N HN -0.379 8.044 8.380 0.071 0.000 0.426 38 L N 0.780 122.051 121.223 0.080 0.000 1.970 38 L HA -0.425 nan 4.340 nan 0.000 0.212 38 L C 0.943 177.878 176.870 0.109 0.000 1.071 38 L CA 3.662 58.533 54.840 0.051 0.000 0.751 38 L CB -0.525 41.493 42.059 -0.069 0.000 0.889 38 L HN 0.423 8.514 8.230 0.072 0.182 0.432 39 N N -1.002 117.777 118.700 0.132 0.000 2.061 39 N HA -0.396 nan 4.740 nan 0.000 0.193 39 N C 2.741 178.314 175.510 0.105 0.000 1.030 39 N CA 3.170 56.306 53.050 0.142 0.000 0.856 39 N CB -0.372 38.176 38.487 0.101 0.000 1.023 39 N HN -0.350 8.090 8.380 0.100 0.000 0.424 40 V N -0.254 119.715 119.914 0.090 0.000 2.343 40 V HA -0.380 nan 4.120 nan 0.000 0.247 40 V C 2.020 178.177 176.094 0.104 0.000 1.051 40 V CA 4.622 66.972 62.300 0.084 0.000 1.036 40 V CB -1.000 30.870 31.823 0.077 0.000 0.654 40 V HN 0.286 8.527 8.190 0.085 0.000 0.451 41 T N 2.042 116.669 114.554 0.122 0.000 2.737 41 T HA -0.297 nan 4.350 nan 0.000 0.265 41 T C 1.833 176.646 174.700 0.188 0.000 1.038 41 T CA 5.042 67.234 62.100 0.154 0.000 1.144 41 T CB -0.558 68.401 68.868 0.152 0.000 0.866 41 T HN 0.278 8.473 8.240 0.116 0.115 0.434 42 E N 1.043 121.336 120.200 0.155 0.000 2.160 42 E HA -0.418 nan 4.350 nan 0.000 0.195 42 E C 1.938 178.644 176.600 0.175 0.000 0.991 42 E CA 3.577 60.074 56.400 0.161 0.000 0.810 42 E CB -0.284 29.505 29.700 0.149 0.000 0.742 42 E HN 0.441 8.776 8.360 0.137 0.107 0.466 43 E N -0.176 120.104 120.200 0.134 0.000 2.076 43 E HA -0.226 nan 4.350 nan 0.000 0.190 43 E C 2.238 178.898 176.600 0.100 0.000 0.979 43 E CA 2.772 59.232 56.400 0.101 0.000 0.807 43 E CB -0.105 29.638 29.700 0.071 0.000 0.761 43 E HN -0.455 7.857 8.360 0.125 0.123 0.454 44 K N -0.552 119.914 120.400 0.109 0.000 2.211 44 K HA -0.307 nan 4.320 nan 0.000 0.203 44 K C 2.400 179.034 176.600 0.057 0.000 1.050 44 K CA 3.008 59.340 56.287 0.074 0.000 0.945 44 K CB -0.034 32.512 32.500 0.078 0.000 0.732 44 K HN -0.438 7.811 8.250 0.121 0.074 0.451 45 Y N 0.439 120.762 120.300 0.038 0.000 2.109 45 Y HA -0.489 nan 4.550 nan 0.000 0.285 45 Y C 1.844 177.762 175.900 0.030 0.000 1.131 45 Y CA 4.248 62.369 58.100 0.036 0.000 1.121 45 Y CB 0.039 38.524 38.460 0.042 0.000 0.987 45 Y HN 0.150 8.479 8.280 0.278 0.118 0.495 46 Q N -1.633 118.275 119.800 0.181 0.000 2.156 46 Q HA -0.532 nan 4.340 nan 0.000 0.211 46 Q C 2.237 178.260 176.000 0.038 0.000 0.995 46 Q CA 3.830 59.696 55.803 0.106 0.000 0.877 46 Q CB -0.389 28.401 28.738 0.085 0.000 0.920 46 Q HN -0.246 8.159 8.270 0.226 0.000 0.416 47 E N -0.872 119.336 120.200 0.014 0.000 2.015 47 E HA -0.328 nan 4.350 nan 0.000 0.191 47 E C 1.849 178.419 176.600 -0.051 0.000 0.991 47 E CA 2.686 59.078 56.400 -0.013 0.000 0.802 47 E CB -0.048 29.647 29.700 -0.009 0.000 0.759 47 E HN -0.716 7.648 8.360 0.031 0.014 0.447 48 A N -0.248 122.506 122.820 -0.110 0.000 1.948 48 A HA -0.295 nan 4.320 nan 0.000 0.220 48 A C 2.164 179.667 177.584 -0.134 0.000 1.177 48 A CA 3.015 54.956 52.037 -0.159 0.000 0.636 48 A CB -0.734 18.086 19.000 -0.301 0.000 0.815 48 A HN -0.452 7.627 8.150 -0.117 0.000 0.449 49 L N -1.862 119.289 121.223 -0.121 0.000 2.017 49 L HA -0.332 nan 4.340 nan 0.000 0.208 49 L C 2.464 179.327 176.870 -0.012 0.000 1.073 49 L CA 3.092 57.908 54.840 -0.041 0.000 0.745 49 L CB -0.441 41.643 42.059 0.042 0.000 0.894 49 L HN 0.261 8.397 8.230 -0.137 0.012 0.432 50 A N -0.635 122.181 122.820 -0.007 0.000 1.902 50 A HA -0.259 nan 4.320 nan 0.000 0.217 50 A C 1.385 178.965 177.584 -0.008 0.000 1.181 50 A CA 2.661 54.697 52.037 -0.001 0.000 0.623 50 A CB -0.442 18.560 19.000 0.003 0.000 0.818 50 A HN -0.358 7.701 8.150 -0.009 0.085 0.443 51 K N -3.929 116.460 120.400 -0.018 0.000 2.569 51 K HA -0.018 nan 4.320 nan 0.000 0.193 51 K C 0.173 176.760 176.600 -0.021 0.000 1.026 51 K CA -0.638 55.638 56.287 -0.019 0.000 1.093 51 K CB -0.354 32.132 32.500 -0.023 0.000 0.849 51 K HN -0.521 7.714 8.250 -0.025 0.000 0.509 52 G N -0.111 108.676 108.800 -0.022 0.000 2.361 52 G HA2 -0.381 nan 3.960 nan 0.000 0.294 52 G HA3 -0.381 nan 3.960 nan 0.000 0.294 52 G C -0.387 174.495 174.900 -0.029 0.000 1.004 52 G CA 0.536 45.624 45.100 -0.020 0.000 0.870 52 G HN -0.451 7.607 8.290 -0.019 0.220 0.510 53 D N -0.066 120.306 120.400 -0.048 0.000 2.435 53 D HA 0.120 nan 4.640 nan 0.000 0.230 53 D C 0.514 176.774 176.300 -0.065 0.000 1.215 53 D CA -0.994 52.975 54.000 -0.052 0.000 0.947 53 D CB 0.081 40.845 40.800 -0.060 0.000 1.048 53 D HN -0.205 8.106 8.370 -0.057 0.025 0.512 54 V N 5.547 125.437 119.914 -0.040 0.000 2.626 54 V HA -0.337 nan 4.120 nan 0.000 0.252 54 V C 1.606 177.681 176.094 -0.031 0.000 1.067 54 V CA 3.154 65.435 62.300 -0.031 0.000 1.081 54 V CB -0.657 31.160 31.823 -0.009 0.000 0.686 54 V HN -0.047 8.126 8.190 -0.028 0.000 0.468 55 T N 1.634 116.170 114.554 -0.030 0.000 2.746 55 T HA -0.272 nan 4.350 nan 0.000 0.267 55 T C 1.295 175.974 174.700 -0.036 0.000 1.039 55 T CA 4.861 66.947 62.100 -0.023 0.000 1.142 55 T CB -0.743 68.114 68.868 -0.018 0.000 0.866 55 T HN -0.190 8.097 8.240 -0.029 -0.064 0.444 56 A N 1.188 123.968 122.820 -0.066 0.000 1.873 56 A HA -0.257 nan 4.320 nan 0.000 0.215 56 A C 1.845 179.329 177.584 -0.166 0.000 1.186 56 A CA 3.174 55.151 52.037 -0.100 0.000 0.616 56 A CB -0.806 18.121 19.000 -0.121 0.000 0.823 56 A HN -0.494 7.847 8.150 -0.068 -0.231 0.442 57 Q N -2.215 117.447 119.800 -0.230 0.000 2.096 57 Q HA -0.457 nan 4.340 nan 0.000 0.204 57 Q C 3.047 179.047 176.000 0.001 0.000 0.982 57 Q CA 3.402 59.006 55.803 -0.332 0.000 0.850 57 Q CB -0.116 28.503 28.738 -0.197 0.000 0.901 57 Q HN -0.118 8.045 8.270 -0.178 0.000 0.422 58 T N 1.953 116.518 114.554 0.019 0.000 2.737 58 T HA -0.220 nan 4.350 nan 0.000 0.265 58 T C 2.059 176.801 174.700 0.070 0.000 1.038 58 T CA 4.400 66.538 62.100 0.064 0.000 1.144 58 T CB -0.532 68.356 68.868 0.034 0.000 0.866 58 T HN -0.087 8.140 8.240 -0.020 0.001 0.434 59 A N 2.169 125.011 122.820 0.037 0.000 2.019 59 A HA -0.114 nan 4.320 nan 0.000 0.219 59 A C 1.577 179.211 177.584 0.083 0.000 1.164 59 A CA 2.809 54.873 52.037 0.044 0.000 0.644 59 A CB -0.556 18.456 19.000 0.020 0.000 0.805 59 A HN -0.121 7.960 8.150 0.007 0.073 0.449 60 L N -4.694 116.603 121.223 0.124 0.000 2.558 60 L HA 0.046 nan 4.340 nan 0.000 0.225 60 L C 1.331 178.380 176.870 0.299 0.000 1.128 60 L CA -0.570 54.406 54.840 0.226 0.000 0.868 60 L CB -1.375 40.857 42.059 0.289 0.000 1.006 60 L HN -0.269 7.985 8.230 0.082 0.026 0.454 61 Q N -0.163 119.791 119.800 0.256 0.000 1.975 61 Q HA -0.253 nan 4.340 nan 0.000 0.205 61 Q C -0.809 175.260 176.000 0.115 0.000 0.990 61 Q CA 5.276 61.183 55.803 0.173 0.000 0.845 61 Q CB -2.494 26.323 28.738 0.131 0.000 0.913 61 Q HN -0.445 7.784 8.270 0.218 0.172 0.420 62 P HA -0.229 nan 4.420 nan 0.000 0.216 62 P C 0.659 178.047 177.300 0.147 0.000 1.154 62 P CA 2.761 65.919 63.100 0.097 0.000 0.865 62 P CB -0.798 30.936 31.700 0.057 0.000 0.789 63 A N -3.122 119.790 122.820 0.153 0.000 1.930 63 A HA -0.179 nan 4.320 nan 0.000 0.217 63 A C 2.150 179.853 177.584 0.199 0.000 1.175 63 A CA 2.709 54.872 52.037 0.209 0.000 0.627 63 A CB -0.810 18.296 19.000 0.177 0.000 0.815 63 A HN 0.231 8.461 8.150 0.132 0.000 0.443 64 L N -2.360 118.940 121.223 0.128 0.000 2.240 64 L HA -0.219 nan 4.340 nan 0.000 0.211 64 L C 1.885 178.766 176.870 0.019 0.000 1.106 64 L CA 2.489 57.355 54.840 0.043 0.000 0.793 64 L CB -0.039 41.978 42.059 -0.070 0.000 0.927 64 L HN -0.391 7.831 8.230 0.132 0.087 0.446 65 K N 0.087 120.524 120.400 0.061 0.000 2.067 65 K HA -0.251 nan 4.320 nan 0.000 0.203 65 K C 1.860 178.511 176.600 0.085 0.000 1.048 65 K CA 3.085 59.397 56.287 0.041 0.000 0.954 65 K CB -0.087 32.445 32.500 0.053 0.000 0.737 65 K HN -0.310 7.902 8.250 0.093 0.094 0.444 66 F N 0.606 120.559 119.950 0.005 0.000 2.026 66 F HA -0.428 nan 4.527 nan 0.000 0.296 66 F C 1.599 177.352 175.800 -0.078 0.000 1.133 66 F CA 3.654 61.664 58.000 0.016 0.000 1.188 66 F CB 0.017 39.075 39.000 0.097 0.000 0.968 66 F HN 0.182 8.671 8.300 0.314 0.000 0.476 67 N N -1.687 116.993 118.700 -0.033 0.000 2.244 67 N HA -0.290 nan 4.740 nan 0.000 0.183 67 N C 2.503 177.922 175.510 -0.152 0.000 1.016 67 N CA 3.765 56.741 53.050 -0.123 0.000 0.866 67 N CB -0.329 38.221 38.487 0.105 0.000 0.980 67 N HN 0.120 8.644 8.380 0.240 0.000 0.430 68 G N -0.225 108.506 108.800 -0.116 0.000 2.414 68 G HA2 -0.209 nan 3.960 nan 0.000 0.215 68 G HA3 -0.209 nan 3.960 nan 0.000 0.215 68 G C 0.901 175.683 174.900 -0.197 0.000 1.188 68 G CA 1.620 46.641 45.100 -0.133 0.000 0.783 68 G HN -0.392 7.759 8.290 -0.063 0.102 0.537 69 G N 1.230 109.888 108.800 -0.237 0.000 2.422 69 G HA2 -0.258 nan 3.960 nan 0.000 0.218 69 G HA3 -0.258 nan 3.960 nan 0.000 0.218 69 G C 1.074 175.697 174.900 -0.462 0.000 1.140 69 G CA 1.247 46.158 45.100 -0.315 0.000 0.775 69 G HN 0.322 8.393 8.290 -0.182 0.110 0.545 70 G N 1.742 110.147 108.800 -0.659 0.000 2.469 70 G HA2 -0.394 nan 3.960 nan 0.000 0.219 70 G HA3 -0.394 nan 3.960 nan 0.000 0.219 70 G C 0.389 175.000 174.900 -0.482 0.000 1.150 70 G CA 1.989 46.392 45.100 -1.162 0.000 0.763 70 G HN 0.333 8.064 8.290 -0.601 0.199 0.561 71 H N 3.572 122.422 119.070 -0.367 0.000 2.307 71 H HA -0.142 nan 4.556 nan 0.000 0.303 71 H C 2.268 177.472 175.328 -0.207 0.000 1.073 71 H CA 2.631 58.566 56.048 -0.188 0.000 1.338 71 H CB 0.103 29.825 29.762 -0.067 0.000 1.389 71 H HN -0.404 7.752 8.280 -0.199 0.005 0.503 72 I N -1.099 119.226 120.570 -0.407 0.000 2.226 72 I HA -0.643 nan 4.170 nan 0.000 0.245 72 I C 2.131 178.018 176.117 -0.384 0.000 1.100 72 I CA 4.104 65.155 61.300 -0.415 0.000 1.374 72 I CB -0.228 37.565 38.000 -0.345 0.000 1.057 72 I HN -0.045 7.981 8.210 -0.306 0.000 0.413 73 N N 0.054 118.444 118.700 -0.516 0.000 2.039 73 N HA -0.310 nan 4.740 nan 0.000 0.193 73 N C 2.507 177.599 175.510 -0.697 0.000 1.044 73 N CA 3.290 55.867 53.050 -0.787 0.000 0.847 73 N CB -0.684 36.998 38.487 -1.342 0.000 1.030 73 N HN 0.360 8.323 8.380 -0.509 0.111 0.422 74 H N 0.483 119.275 119.070 -0.463 0.000 2.421 74 H HA -0.196 nan 4.556 nan 0.000 0.298 74 H C 2.751 177.674 175.328 -0.675 0.000 1.087 74 H CA 3.674 59.369 56.048 -0.589 0.000 1.330 74 H CB -0.056 29.255 29.762 -0.751 0.000 1.388 74 H HN -0.602 7.311 8.280 -0.611 0.000 0.526 75 S N 0.270 115.887 115.700 -0.139 0.000 2.382 75 S HA -0.315 nan 4.470 nan 0.000 0.228 75 S C 2.053 176.704 174.600 0.085 0.000 1.027 75 S CA 4.386 62.664 58.200 0.130 0.000 0.991 75 S CB -0.088 63.160 63.200 0.079 0.000 0.823 75 S HN -0.165 8.027 8.310 -0.198 0.000 0.469 76 I N 0.960 121.540 120.570 0.017 0.000 2.439 76 I HA -0.411 nan 4.170 nan 0.000 0.251 76 I C 1.412 177.652 176.117 0.207 0.000 1.139 76 I CA 3.203 64.575 61.300 0.120 0.000 1.438 76 I CB -0.127 37.970 38.000 0.163 0.000 1.085 76 I HN -0.669 7.493 8.210 -0.079 0.000 0.427 77 F N 1.270 121.169 119.950 -0.085 0.000 2.046 77 F HA -0.385 nan 4.527 nan 0.000 0.297 77 F C 2.007 177.926 175.800 0.199 0.000 1.123 77 F CA 2.857 60.837 58.000 -0.033 0.000 1.199 77 F CB -0.411 38.469 39.000 -0.200 0.000 0.972 77 F HN -0.489 7.747 8.300 0.075 0.108 0.474 78 W N -3.411 118.018 121.300 0.215 0.000 2.308 78 W HA -0.474 nan 4.660 nan 0.000 0.301 78 W C 2.446 179.056 176.519 0.152 0.000 1.220 78 W CA 2.094 59.531 57.345 0.153 0.000 1.240 78 W CB -0.831 28.742 29.460 0.189 0.000 1.142 78 W HN -0.213 7.909 8.180 -0.098 0.000 0.521 79 T N -5.905 108.855 114.554 0.343 0.000 3.023 79 T HA -0.234 nan 4.350 nan 0.000 0.266 79 T C 0.664 175.451 174.700 0.144 0.000 1.093 79 T CA 2.031 64.268 62.100 0.229 0.000 1.129 79 T CB -0.889 68.084 68.868 0.175 0.000 0.899 79 T HN -0.540 7.796 8.240 0.326 0.100 0.491 80 N N -0.230 118.530 118.700 0.100 0.000 2.457 80 N HA -0.045 nan 4.740 nan 0.000 0.180 80 N C -0.697 174.742 175.510 -0.118 0.000 1.050 80 N CA 1.347 54.390 53.050 -0.013 0.000 0.906 80 N CB 0.676 39.178 38.487 0.025 0.000 0.968 80 N HN -0.227 8.090 8.380 0.141 0.148 0.445 81 L N -1.549 119.622 121.223 -0.087 0.000 2.295 81 L HA 0.397 nan 4.340 nan 0.000 0.285 81 L C -1.089 175.677 176.870 -0.174 0.000 1.035 81 L CA -0.473 54.257 54.840 -0.184 0.000 0.806 81 L CB 1.003 42.910 42.059 -0.253 0.000 1.214 81 L HN -0.810 7.393 8.230 0.022 0.040 0.426 82 S N 2.634 118.205 115.700 -0.215 0.000 2.548 82 S HA 0.530 nan 4.470 nan 0.000 0.276 82 S C -1.639 172.863 174.600 -0.163 0.000 1.129 82 S CA -3.199 54.902 58.200 -0.165 0.000 0.931 82 S CB 2.309 65.486 63.200 -0.039 0.000 1.068 82 S HN 0.540 8.610 8.310 -0.212 0.113 0.480 83 P HA -0.110 nan 4.420 nan 0.000 0.218 83 P C -0.407 176.888 177.300 -0.008 0.000 1.148 83 P CA 1.688 64.744 63.100 -0.073 0.000 0.822 83 P CB 0.140 31.811 31.700 -0.049 0.000 0.784 84 N N -1.872 116.829 118.700 0.001 0.000 2.451 84 N HA 0.072 nan 4.740 nan 0.000 0.264 84 N C -0.169 175.361 175.510 0.034 0.000 1.167 84 N CA -0.370 52.696 53.050 0.027 0.000 0.898 84 N CB -0.319 38.188 38.487 0.034 0.000 1.176 84 N HN -0.567 7.793 8.380 -0.005 0.018 0.507 85 G N -0.013 108.794 108.800 0.012 0.000 2.630 85 G HA2 0.321 nan 3.960 nan 0.000 0.223 85 G HA3 0.321 nan 3.960 nan 0.000 0.223 85 G C -0.771 174.179 174.900 0.083 0.000 1.434 85 G CA -0.795 44.319 45.100 0.023 0.000 1.057 85 G HN -0.455 7.679 8.290 -0.011 0.150 0.570 86 G N -0.001 108.877 108.800 0.130 0.000 2.782 86 G HA2 -0.372 nan 3.960 nan 0.000 0.228 86 G HA3 -0.372 nan 3.960 nan 0.000 0.228 86 G C -0.888 174.236 174.900 0.373 0.000 1.372 86 G CA -0.452 44.802 45.100 0.256 0.000 0.862 86 G HN 0.242 8.487 8.290 0.048 0.073 0.547 87 G N 0.117 109.084 108.800 0.278 0.000 2.484 87 G HA2 -0.357 nan 3.960 nan 0.000 0.225 87 G HA3 -0.357 nan 3.960 nan 0.000 0.225 87 G C -2.020 172.800 174.900 -0.132 0.000 1.250 87 G CA -0.279 44.873 45.100 0.087 0.000 0.926 87 G HN 0.011 8.467 8.290 0.278 0.000 0.581 88 E N 0.384 120.311 120.200 -0.455 0.000 2.288 88 E HA 0.372 nan 4.350 nan 0.000 0.268 88 E C -1.923 174.155 176.600 -0.868 0.000 0.885 88 E CA -3.003 52.753 56.400 -1.073 0.000 0.767 88 E CB 1.926 31.007 29.700 -1.032 0.000 1.220 88 E HN 0.003 8.192 8.360 -0.284 0.000 0.427 89 P HA 0.134 nan 4.420 nan 0.000 0.275 89 P C -2.097 175.010 177.300 -0.321 0.000 1.270 89 P CA -0.234 62.569 63.100 -0.496 0.000 0.791 89 P CB 0.958 32.391 31.700 -0.446 0.000 1.089 90 K N -1.781 118.532 120.400 -0.144 0.000 2.522 90 K HA 0.286 nan 4.320 nan 0.000 0.275 90 K C -0.358 176.210 176.600 -0.053 0.000 1.006 90 K CA -1.003 55.219 56.287 -0.108 0.000 0.890 90 K CB 2.791 35.251 32.500 -0.066 0.000 1.475 90 K HN 0.304 8.516 8.250 -0.064 0.000 0.441 91 G N 1.256 110.033 108.800 -0.038 0.000 2.584 91 G HA2 -0.325 nan 3.960 nan 0.000 0.229 91 G HA3 -0.325 nan 3.960 nan 0.000 0.229 91 G C 0.454 175.350 174.900 -0.006 0.000 1.320 91 G CA 0.003 45.101 45.100 -0.004 0.000 0.891 91 G HN 0.237 8.499 8.290 -0.048 0.000 0.573 92 E N 1.585 121.810 120.200 0.042 0.000 2.085 92 E HA -0.329 nan 4.350 nan 0.000 0.194 92 E C 1.671 178.243 176.600 -0.047 0.000 0.994 92 E CA 2.168 58.608 56.400 0.066 0.000 0.801 92 E CB -0.462 29.349 29.700 0.185 0.000 0.743 92 E HN 0.295 8.695 8.360 0.066 0.000 0.453 93 L N -0.294 120.844 121.223 -0.141 0.000 2.010 93 L HA -0.357 nan 4.340 nan 0.000 0.219 93 L C 2.147 178.836 176.870 -0.302 0.000 1.077 93 L CA 2.705 57.292 54.840 -0.423 0.000 0.773 93 L CB -0.307 41.619 42.059 -0.221 0.000 0.892 93 L HN -0.080 8.146 8.230 -0.006 0.000 0.436 94 L N -2.767 118.334 121.223 -0.204 0.000 2.083 94 L HA -0.348 nan 4.340 nan 0.000 0.209 94 L C 1.972 178.776 176.870 -0.110 0.000 1.083 94 L CA 3.406 58.137 54.840 -0.182 0.000 0.752 94 L CB -0.515 41.431 42.059 -0.188 0.000 0.899 94 L HN -0.413 7.715 8.230 -0.165 0.003 0.433 95 E N -1.272 118.879 120.200 -0.081 0.000 2.072 95 E HA -0.330 nan 4.350 nan 0.000 0.191 95 E C 2.326 178.913 176.600 -0.022 0.000 0.985 95 E CA 2.784 59.164 56.400 -0.034 0.000 0.801 95 E CB -0.661 29.035 29.700 -0.007 0.000 0.750 95 E HN -0.225 7.966 8.360 -0.086 0.118 0.452 96 A N 0.313 123.104 122.820 -0.049 0.000 1.898 96 A HA -0.202 nan 4.320 nan 0.000 0.216 96 A C 2.259 179.832 177.584 -0.018 0.000 1.181 96 A CA 3.189 55.219 52.037 -0.012 0.000 0.620 96 A CB -0.687 18.274 19.000 -0.064 0.000 0.819 96 A HN 0.437 8.529 8.150 -0.097 0.000 0.442 97 I N -2.251 118.277 120.570 -0.070 0.000 2.394 97 I HA -0.565 nan 4.170 nan 0.000 0.251 97 I C 2.001 178.180 176.117 0.102 0.000 1.136 97 I CA 4.059 65.368 61.300 0.015 0.000 1.425 97 I CB -0.113 37.743 38.000 -0.240 0.000 1.079 97 I HN 0.483 8.426 8.210 -0.151 0.176 0.425 98 K N -0.829 119.590 120.400 0.032 0.000 2.103 98 K HA -0.311 nan 4.320 nan 0.000 0.204 98 K C 2.511 179.126 176.600 0.024 0.000 1.052 98 K CA 3.296 59.609 56.287 0.044 0.000 0.945 98 K CB -0.370 32.139 32.500 0.015 0.000 0.722 98 K HN -0.029 7.988 8.250 -0.011 0.226 0.443 99 R N -0.461 120.039 120.500 0.001 0.000 2.070 99 R HA -0.252 nan 4.340 nan 0.000 0.233 99 R C 1.646 177.891 176.300 -0.092 0.000 1.137 99 R CA 2.796 58.883 56.100 -0.021 0.000 0.945 99 R CB -0.167 30.136 30.300 0.005 0.000 0.845 99 R HN -0.042 8.026 8.270 0.004 0.205 0.430 100 D N -2.745 117.550 120.400 -0.175 0.000 2.194 100 D HA -0.104 nan 4.640 nan 0.000 0.204 100 D C 1.232 177.053 176.300 -0.798 0.000 0.964 100 D CA 2.592 56.281 54.000 -0.518 0.000 0.846 100 D CB 0.582 40.961 40.800 -0.701 0.000 0.962 100 D HN 0.071 8.272 8.370 -0.095 0.112 0.490 101 F N -4.189 115.770 119.950 0.016 0.000 2.706 101 F HA 0.274 nan 4.527 nan 0.000 0.313 101 F C 0.397 176.213 175.800 0.026 0.000 1.096 101 F CA -0.510 57.517 58.000 0.044 0.000 1.219 101 F CB 1.089 40.168 39.000 0.132 0.000 1.051 101 F HN -0.326 7.989 8.300 0.026 0.000 0.568 102 G N -0.711 108.148 108.800 0.099 0.000 2.358 102 G HA2 -0.358 nan 3.960 nan 0.000 0.224 102 G HA3 -0.358 nan 3.960 nan 0.000 0.224 102 G C -1.265 173.683 174.900 0.080 0.000 1.073 102 G CA 0.553 45.693 45.100 0.067 0.000 0.635 102 G HN -0.393 7.926 8.290 0.049 0.000 0.509 103 S N -2.398 113.378 115.700 0.127 0.000 2.636 103 S HA 0.085 nan 4.470 nan 0.000 0.266 103 S C -0.821 173.883 174.600 0.173 0.000 1.147 103 S CA -0.822 57.449 58.200 0.118 0.000 0.815 103 S CB 0.936 64.184 63.200 0.079 0.000 1.119 103 S HN -0.847 7.484 8.310 0.185 0.090 0.470 104 F N 1.951 121.904 119.950 0.004 0.000 2.325 104 F HA -0.161 nan 4.527 nan 0.000 0.299 104 F C 0.622 176.425 175.800 0.005 0.000 1.090 104 F CA 3.297 61.301 58.000 0.005 0.000 1.392 104 F CB 0.485 39.424 39.000 -0.102 0.000 1.053 104 F HN 0.480 8.923 8.300 0.238 0.000 0.521 105 D N -0.455 119.943 120.400 -0.004 0.000 2.149 105 D HA -0.242 nan 4.640 nan 0.000 0.201 105 D C 2.262 178.435 176.300 -0.212 0.000 0.972 105 D CA 4.067 57.973 54.000 -0.156 0.000 0.835 105 D CB -0.444 40.324 40.800 -0.054 0.000 0.966 105 D HN -0.207 8.198 8.370 0.105 0.028 0.476 106 K N 0.036 120.385 120.400 -0.084 0.000 2.057 106 K HA -0.276 nan 4.320 nan 0.000 0.207 106 K C 2.089 178.622 176.600 -0.112 0.000 1.049 106 K CA 3.129 59.385 56.287 -0.052 0.000 0.931 106 K CB -0.051 32.485 32.500 0.060 0.000 0.714 106 K HN -0.694 7.548 8.250 -0.014 0.000 0.440 107 F N 0.256 120.045 119.950 -0.269 0.000 2.095 107 F HA -0.416 nan 4.527 nan 0.000 0.298 107 F C 1.171 176.632 175.800 -0.565 0.000 1.104 107 F CA 3.140 60.819 58.000 -0.535 0.000 1.232 107 F CB -0.054 38.593 39.000 -0.587 0.000 0.987 107 F HN -0.399 7.943 8.300 0.071 0.000 0.475 108 K N -0.919 118.898 120.400 -0.971 0.000 2.026 108 K HA -0.482 nan 4.320 nan 0.000 0.208 108 K C 2.195 178.351 176.600 -0.740 0.000 1.048 108 K CA 3.918 59.494 56.287 -1.185 0.000 0.929 108 K CB -0.217 31.554 32.500 -1.215 0.000 0.713 108 K HN -0.172 7.566 8.250 -0.719 0.080 0.439 109 E N -0.709 119.196 120.200 -0.491 0.000 2.031 109 E HA -0.356 nan 4.350 nan 0.000 0.193 109 E C 2.437 178.890 176.600 -0.244 0.000 0.994 109 E CA 3.703 59.925 56.400 -0.298 0.000 0.800 109 E CB -0.208 29.374 29.700 -0.197 0.000 0.752 109 E HN -0.076 7.927 8.360 -0.457 0.083 0.447 110 K N -0.068 120.177 120.400 -0.258 0.000 2.009 110 K HA -0.355 nan 4.320 nan 0.000 0.210 110 K C 2.604 179.076 176.600 -0.214 0.000 1.049 110 K CA 3.365 59.541 56.287 -0.185 0.000 0.929 110 K CB -0.123 32.306 32.500 -0.119 0.000 0.714 110 K HN -0.132 7.947 8.250 -0.285 0.000 0.440 111 L N -1.589 119.404 121.223 -0.384 0.000 2.191 111 L HA -0.272 nan 4.340 nan 0.000 0.212 111 L C 1.592 178.396 176.870 -0.109 0.000 1.103 111 L CA 3.053 57.737 54.840 -0.260 0.000 0.769 111 L CB -0.400 41.414 42.059 -0.408 0.000 0.908 111 L HN 0.107 7.954 8.230 -0.638 0.000 0.438 112 T N 1.710 116.213 114.554 -0.085 0.000 2.857 112 T HA -0.311 nan 4.350 nan 0.000 0.266 112 T C 1.787 176.450 174.700 -0.063 0.000 1.048 112 T CA 5.121 67.209 62.100 -0.021 0.000 1.139 112 T CB -0.710 68.147 68.868 -0.018 0.000 0.874 112 T HN -0.191 7.847 8.240 -0.181 0.093 0.455 113 A N 1.074 123.847 122.820 -0.078 0.000 1.877 113 A HA -0.276 nan 4.320 nan 0.000 0.216 113 A C 1.470 179.030 177.584 -0.041 0.000 1.186 113 A CA 3.088 55.090 52.037 -0.058 0.000 0.620 113 A CB -0.793 18.174 19.000 -0.055 0.000 0.822 113 A HN 0.339 8.351 8.150 -0.105 0.075 0.443 114 A N -2.706 120.091 122.820 -0.038 0.000 1.902 114 A HA -0.281 nan 4.320 nan 0.000 0.217 114 A C 1.973 179.547 177.584 -0.017 0.000 1.181 114 A CA 2.964 54.994 52.037 -0.011 0.000 0.623 114 A CB -0.495 18.512 19.000 0.011 0.000 0.818 114 A HN 0.289 8.406 8.150 -0.055 0.000 0.443 115 S N -2.482 113.190 115.700 -0.046 0.000 2.414 115 S HA -0.149 nan 4.470 nan 0.000 0.227 115 S C 1.983 176.548 174.600 -0.059 0.000 1.022 115 S CA 3.584 61.744 58.200 -0.066 0.000 0.958 115 S CB 0.117 63.246 63.200 -0.118 0.000 0.797 115 S HN -0.599 7.677 8.310 -0.057 0.000 0.493 116 V N 0.451 120.329 119.914 -0.061 0.000 2.667 116 V HA -0.158 nan 4.120 nan 0.000 0.252 116 V C 0.858 176.929 176.094 -0.037 0.000 1.065 116 V CA 2.928 65.194 62.300 -0.057 0.000 1.083 116 V CB -0.666 31.118 31.823 -0.065 0.000 0.692 116 V HN -0.029 8.124 8.190 -0.062 0.000 0.468 117 G N -3.169 105.614 108.800 -0.028 0.000 2.880 117 G HA2 0.024 nan 3.960 nan 0.000 0.209 117 G HA3 0.024 nan 3.960 nan 0.000 0.209 117 G C -0.870 174.020 174.900 -0.016 0.000 1.157 117 G CA -0.051 45.038 45.100 -0.019 0.000 0.779 117 G HN -0.390 7.753 8.290 -0.029 0.129 0.539 118 V N -0.138 119.765 119.914 -0.018 0.000 2.479 118 V HA 0.069 nan 4.120 nan 0.000 0.281 118 V C -0.914 175.153 176.094 -0.044 0.000 1.031 118 V CA -0.821 61.466 62.300 -0.022 0.000 1.038 118 V CB 0.024 31.839 31.823 -0.013 0.000 0.981 118 V HN -0.923 7.254 8.190 -0.022 0.000 0.478 119 Q N 8.449 128.222 119.800 -0.046 0.000 2.307 119 Q HA 0.141 nan 4.340 nan 0.000 0.259 119 Q C 0.525 176.466 176.000 -0.098 0.000 0.998 119 Q CA 0.181 55.949 55.803 -0.058 0.000 0.923 119 Q CB 0.173 28.885 28.738 -0.043 0.000 1.196 119 Q HN 0.488 8.738 8.270 -0.033 0.000 0.416 120 G N 5.148 113.871 108.800 -0.129 0.000 2.527 120 G HA2 -0.335 nan 3.960 nan 0.000 0.227 120 G HA3 -0.335 nan 3.960 nan 0.000 0.227 120 G C -0.982 173.721 174.900 -0.329 0.000 1.291 120 G CA -0.594 44.379 45.100 -0.212 0.000 0.904 120 G HN 0.155 8.384 8.290 -0.101 0.000 0.577 121 S N 3.347 118.712 115.700 -0.558 0.000 2.565 121 S HA 0.417 nan 4.470 nan 0.000 0.274 121 S C -0.239 174.008 174.600 -0.588 0.000 1.309 121 S CA 0.705 58.298 58.200 -1.011 0.000 1.043 121 S CB 0.466 62.437 63.200 -2.050 0.000 0.939 121 S HN 0.162 8.167 8.310 -0.509 0.000 0.504 122 G N 1.378 109.933 108.800 -0.409 0.000 2.321 122 G HA2 0.340 nan 3.960 nan 0.000 0.296 122 G HA3 0.340 nan 3.960 nan 0.000 0.296 122 G C -3.219 171.717 174.900 0.061 0.000 1.287 122 G CA 0.838 45.972 45.100 0.058 0.000 0.846 122 G HN -0.020 7.943 8.290 -0.544 0.000 0.508 123 W N -2.494 118.811 121.300 0.009 0.000 3.033 123 W HA 0.550 nan 4.660 nan 0.000 0.336 123 W C -1.135 175.263 176.519 -0.202 0.000 1.173 123 W CA -0.910 56.319 57.345 -0.192 0.000 1.185 123 W CB 4.523 33.805 29.460 -0.297 0.000 1.425 123 W HN 0.663 9.071 8.180 0.380 0.000 0.536 124 G N -1.237 107.486 108.800 -0.129 0.000 2.416 124 G HA2 0.779 nan 3.960 nan 0.000 0.329 124 G HA3 0.779 nan 3.960 nan 0.000 0.329 124 G C -2.997 171.787 174.900 -0.193 0.000 1.173 124 G CA -1.247 43.810 45.100 -0.071 0.000 0.929 124 G HN 0.465 8.596 8.290 -0.264 0.000 0.475 125 W N 0.336 121.695 121.300 0.098 0.000 3.217 125 W HA 0.633 nan 4.660 nan 0.000 0.323 125 W C -2.007 174.595 176.519 0.138 0.000 1.216 125 W CA -1.125 56.285 57.345 0.109 0.000 1.194 125 W CB 4.764 34.272 29.460 0.079 0.000 1.397 125 W HN 0.618 8.958 8.180 0.266 0.000 0.537 126 L N 2.177 123.699 121.223 0.497 0.000 2.313 126 L HA 0.806 nan 4.340 nan 0.000 0.283 126 L C -1.890 175.246 176.870 0.443 0.000 1.013 126 L CA -1.762 53.354 54.840 0.460 0.000 0.816 126 L CB 2.593 44.968 42.059 0.526 0.000 1.236 126 L HN 0.279 8.830 8.230 0.536 0.000 0.419 127 G N 4.026 113.054 108.800 0.380 0.000 2.733 127 G HA2 0.666 nan 3.960 nan 0.000 0.288 127 G HA3 0.666 nan 3.960 nan 0.000 0.288 127 G C -3.382 171.750 174.900 0.387 0.000 1.373 127 G CA -1.274 44.011 45.100 0.308 0.000 0.895 127 G HN 1.079 9.493 8.290 0.387 0.108 0.479 128 F N -0.884 119.168 119.950 0.170 0.000 2.402 128 F HA 0.462 nan 4.527 nan 0.000 0.355 128 F C -1.878 173.997 175.800 0.124 0.000 1.123 128 F CA -2.657 55.454 58.000 0.186 0.000 1.021 128 F CB 2.994 42.104 39.000 0.183 0.000 1.160 128 F HN 0.321 8.778 8.300 0.343 0.049 0.451 129 N N 8.834 127.327 118.700 -0.345 0.000 2.555 129 N HA 0.089 nan 4.740 nan 0.000 0.244 129 N C 0.124 175.248 175.510 -0.643 0.000 1.114 129 N CA -1.093 51.770 53.050 -0.311 0.000 0.963 129 N CB -0.199 38.207 38.487 -0.136 0.000 1.276 129 N HN 0.185 8.385 8.380 -0.300 0.000 0.510 130 K N 6.003 126.178 120.400 -0.374 0.000 2.147 130 K HA -0.273 nan 4.320 nan 0.000 0.205 130 K C 0.970 177.453 176.600 -0.195 0.000 1.049 130 K CA 2.642 58.805 56.287 -0.206 0.000 0.936 130 K CB 0.182 32.714 32.500 0.053 0.000 0.722 130 K HN -0.038 8.107 8.250 -0.175 0.000 0.446 131 E N -1.159 118.928 120.200 -0.189 0.000 2.017 131 E HA -0.254 nan 4.350 nan 0.000 0.193 131 E C 1.780 178.241 176.600 -0.231 0.000 0.997 131 E CA 2.309 58.614 56.400 -0.160 0.000 0.804 131 E CB 0.291 29.917 29.700 -0.124 0.000 0.757 131 E HN -0.213 8.087 8.360 -0.176 -0.046 0.448 132 R N -4.456 115.823 120.500 -0.370 0.000 2.236 132 R HA -0.051 nan 4.340 nan 0.000 0.208 132 R C 0.809 176.762 176.300 -0.577 0.000 1.036 132 R CA -0.315 55.457 56.100 -0.548 0.000 1.001 132 R CB 0.473 30.206 30.300 -0.945 0.000 0.896 132 R HN -0.212 8.237 8.270 -0.368 -0.400 0.464 133 G N -0.399 108.088 108.800 -0.522 0.000 2.289 133 G HA2 -0.308 nan 3.960 nan 0.000 0.280 133 G HA3 -0.308 nan 3.960 nan 0.000 0.280 133 G C -1.348 173.454 174.900 -0.164 0.000 1.089 133 G CA 0.542 45.459 45.100 -0.304 0.000 0.939 133 G HN -0.173 7.742 8.290 -0.557 0.041 0.499 134 H N -7.118 111.731 119.070 -0.369 0.000 3.003 134 H HA 0.374 nan 4.556 nan 0.000 0.327 134 H C -1.921 173.360 175.328 -0.079 0.000 1.353 134 H CA -2.162 53.837 56.048 -0.082 0.000 1.142 134 H CB 1.816 31.532 29.762 -0.076 0.000 1.864 134 H HN -0.543 7.308 8.280 -0.715 0.000 0.529 135 L N -0.935 120.476 121.223 0.314 0.000 2.426 135 L HA 0.078 nan 4.340 nan 0.000 0.271 135 L C -0.682 176.324 176.870 0.228 0.000 1.169 135 L CA 0.346 55.412 54.840 0.376 0.000 0.836 135 L CB 0.484 42.826 42.059 0.471 0.000 1.112 135 L HN 0.259 9.039 8.230 0.299 -0.370 0.465 136 Q N 2.226 122.235 119.800 0.347 0.000 2.379 136 Q HA 0.327 nan 4.340 nan 0.000 0.278 136 Q C -2.045 174.180 176.000 0.375 0.000 1.068 136 Q CA -1.466 54.510 55.803 0.288 0.000 0.816 136 Q CB 4.864 33.706 28.738 0.172 0.000 1.387 136 Q HN 0.682 9.090 8.270 0.397 0.100 0.413 137 I N 2.267 123.048 120.570 0.352 0.000 2.412 137 I HA 0.617 nan 4.170 nan 0.000 0.296 137 I C -1.003 175.244 176.117 0.217 0.000 0.987 137 I CA -0.778 60.693 61.300 0.284 0.000 1.180 137 I CB 1.816 39.944 38.000 0.214 0.000 1.340 137 I HN 0.288 8.703 8.210 0.342 0.000 0.455 138 A N 5.924 128.886 122.820 0.237 0.000 2.569 138 A HA 0.503 nan 4.320 nan 0.000 0.290 138 A C -2.875 174.864 177.584 0.258 0.000 1.136 138 A CA -1.434 50.724 52.037 0.202 0.000 0.710 138 A CB 3.925 23.022 19.000 0.162 0.000 1.303 138 A HN 0.781 9.110 8.150 0.298 0.000 0.413 139 A N -1.463 121.489 122.820 0.220 0.000 2.475 139 A HA 0.771 nan 4.320 nan 0.000 0.301 139 A C -1.105 176.623 177.584 0.241 0.000 1.059 139 A CA -1.042 51.139 52.037 0.241 0.000 0.710 139 A CB 2.374 21.455 19.000 0.136 0.000 1.288 139 A HN -0.246 8.004 8.150 0.166 0.000 0.408 140 C N 0.686 120.174 119.300 0.313 0.000 2.712 140 C HA 0.628 nan 4.460 nan 0.000 0.308 140 C C -2.275 172.867 174.990 0.254 0.000 1.201 140 C CA -2.349 56.822 59.018 0.255 0.000 1.554 140 C CB 3.066 30.970 27.740 0.274 0.000 2.117 140 C HN 0.556 9.011 8.230 0.376 0.000 0.480 141 P HA 0.364 nan 4.420 nan 0.000 0.282 141 P C -0.191 177.242 177.300 0.221 0.000 1.249 141 P CA -0.099 63.079 63.100 0.130 0.000 0.806 141 P CB 0.426 32.168 31.700 0.070 0.000 0.984 142 N N 2.005 120.814 118.700 0.181 0.000 1.194 142 N HA -0.509 nan 4.740 nan 0.000 0.131 142 N C 0.916 176.896 175.510 0.784 0.000 0.688 142 N CA 2.378 55.694 53.050 0.442 0.000 0.927 142 N CB -1.631 37.080 38.487 0.374 0.000 1.224 142 N HN 0.664 8.936 8.380 -0.015 0.099 0.529 143 Q N -0.037 120.119 119.800 0.594 0.000 2.186 143 Q HA 0.066 nan 4.340 nan 0.000 0.241 143 Q C -0.466 175.566 176.000 0.054 0.000 0.849 143 Q CA -1.036 54.909 55.803 0.237 0.000 1.053 143 Q CB -0.206 28.407 28.738 -0.207 0.000 1.146 143 Q HN 0.217 8.864 8.270 0.627 0.000 0.475 144 D N 4.032 124.512 120.400 0.133 0.000 2.472 144 D HA 0.029 nan 4.640 nan 0.000 0.248 144 D C -2.255 173.991 176.300 -0.090 0.000 1.174 144 D CA 0.702 54.721 54.000 0.031 0.000 0.883 144 D CB 0.591 41.430 40.800 0.066 0.000 1.149 144 D HN -0.579 7.862 8.370 0.240 0.073 0.488 145 P HA 0.025 nan 4.420 nan 0.000 0.271 145 P C -0.327 176.770 177.300 -0.338 0.000 1.218 145 P CA -0.229 62.691 63.100 -0.299 0.000 0.780 145 P CB 0.932 32.480 31.700 -0.252 0.000 0.901 146 L N 4.053 124.924 121.223 -0.586 0.000 1.988 146 L HA -0.371 nan 4.340 nan 0.000 0.207 146 L C 1.134 177.781 176.870 -0.371 0.000 1.071 146 L CA 3.693 58.166 54.840 -0.613 0.000 0.744 146 L CB 0.105 41.456 42.059 -1.181 0.000 0.893 146 L HN 0.478 8.244 8.230 -0.774 0.000 0.433 147 Q N -0.643 118.944 119.800 -0.356 0.000 2.084 147 Q HA -0.384 nan 4.340 nan 0.000 0.202 147 Q C 2.439 178.343 176.000 -0.160 0.000 0.978 147 Q CA 3.268 58.940 55.803 -0.218 0.000 0.844 147 Q CB -0.861 27.762 28.738 -0.192 0.000 0.898 147 Q HN 0.198 8.201 8.270 -0.445 0.000 0.426 148 G N -1.875 106.825 108.800 -0.168 0.000 2.511 148 G HA2 -0.397 nan 3.960 nan 0.000 0.216 148 G HA3 -0.397 nan 3.960 nan 0.000 0.216 148 G C 0.685 175.527 174.900 -0.097 0.000 1.218 148 G CA 1.289 46.317 45.100 -0.120 0.000 0.788 148 G HN -0.030 8.133 8.290 -0.211 0.000 0.560 149 T N -4.860 109.632 114.554 -0.104 0.000 3.163 149 T HA -0.002 nan 4.350 nan 0.000 0.260 149 T C 0.974 175.636 174.700 -0.063 0.000 1.156 149 T CA 1.443 63.501 62.100 -0.069 0.000 1.072 149 T CB 0.157 68.992 68.868 -0.055 0.000 0.937 149 T HN -0.388 7.772 8.240 -0.134 0.000 0.528 150 T N -0.918 113.586 114.554 -0.084 0.000 3.123 150 T HA 0.246 nan 4.350 nan 0.000 0.259 150 T C 0.565 175.229 174.700 -0.061 0.000 0.871 150 T CA 0.253 62.314 62.100 -0.065 0.000 0.857 150 T CB 2.033 70.859 68.868 -0.070 0.000 1.267 150 T HN -0.237 7.744 8.240 -0.107 0.195 0.556 151 G N 1.788 110.540 108.800 -0.079 0.000 2.176 151 G HA2 -0.413 nan 3.960 nan 0.000 0.253 151 G HA3 -0.413 nan 3.960 nan 0.000 0.253 151 G C -1.023 173.843 174.900 -0.056 0.000 0.979 151 G CA 0.492 45.554 45.100 -0.064 0.000 0.641 151 G HN 0.176 8.271 8.290 -0.102 0.134 0.530 152 L N 0.087 121.268 121.223 -0.069 0.000 2.326 152 L HA -0.049 nan 4.340 nan 0.000 0.278 152 L C -0.371 176.468 176.870 -0.052 0.000 1.092 152 L CA -0.447 54.372 54.840 -0.036 0.000 0.810 152 L CB 0.760 42.805 42.059 -0.024 0.000 1.153 152 L HN -0.705 7.403 8.230 -0.094 0.066 0.439 153 I N 5.430 126.030 120.570 0.049 0.000 2.452 153 I HA 0.104 nan 4.170 nan 0.000 0.287 153 I C -1.376 174.761 176.117 0.034 0.000 1.079 153 I CA -3.244 58.082 61.300 0.044 0.000 1.387 153 I CB 0.238 38.329 38.000 0.152 0.000 1.404 153 I HN 0.494 8.678 8.210 0.118 0.097 0.522 154 P HA 0.174 nan 4.420 nan 0.000 0.271 154 P C -1.153 176.231 177.300 0.140 0.000 1.226 154 P CA 0.021 63.052 63.100 -0.116 0.000 0.765 154 P CB 0.364 31.742 31.700 -0.536 0.000 0.835 155 L N 1.898 123.297 121.223 0.293 0.000 2.526 155 L HA 0.300 nan 4.340 nan 0.000 0.210 155 L C -0.536 176.522 176.870 0.313 0.000 1.048 155 L CA 0.845 55.859 54.840 0.290 0.000 0.852 155 L CB 1.687 43.937 42.059 0.319 0.000 1.128 155 L HN 0.409 8.854 8.230 0.358 0.000 0.482 156 L N -2.982 118.484 121.223 0.404 0.000 2.491 156 L HA 0.364 nan 4.340 nan 0.000 0.267 156 L C -2.154 174.840 176.870 0.207 0.000 0.971 156 L CA -0.245 54.761 54.840 0.277 0.000 0.857 156 L CB 3.846 46.047 42.059 0.236 0.000 1.226 156 L HN -0.701 7.835 8.230 0.510 0.000 0.408 157 G N 5.389 114.152 108.800 -0.063 0.000 2.461 157 G HA2 0.743 nan 3.960 nan 0.000 0.323 157 G HA3 0.743 nan 3.960 nan 0.000 0.323 157 G C -1.606 173.077 174.900 -0.362 0.000 1.229 157 G CA -1.439 43.172 45.100 -0.814 0.000 0.941 157 G HN 0.469 9.169 8.290 0.102 -0.349 0.477 158 I N 3.174 123.461 120.570 -0.472 0.000 2.382 158 I HA 0.025 nan 4.170 nan 0.000 0.285 158 I C -1.539 174.149 176.117 -0.715 0.000 1.007 158 I CA -0.634 60.404 61.300 -0.436 0.000 1.142 158 I CB 2.601 40.387 38.000 -0.357 0.000 1.289 158 I HN 0.591 8.445 8.210 -0.593 0.000 0.453 159 D N 8.575 128.219 120.400 -1.260 0.000 2.339 159 D HA 0.102 nan 4.640 nan 0.000 0.256 159 D C 0.198 176.124 176.300 -0.624 0.000 1.214 159 D CA -0.023 52.969 54.000 -1.679 0.000 0.877 159 D CB 0.831 40.520 40.800 -1.853 0.000 1.111 159 D HN 0.481 8.030 8.370 -1.369 0.000 0.478 160 V N 0.627 120.249 119.914 -0.486 0.000 3.177 160 V HA 0.465 nan 4.120 nan 0.000 0.342 160 V C -0.906 175.156 176.094 -0.052 0.000 1.379 160 V CA -2.595 59.665 62.300 -0.067 0.000 1.191 160 V CB -1.457 30.355 31.823 -0.018 0.000 1.167 160 V HN -0.124 7.646 8.190 -0.701 0.000 0.471 161 W N 1.756 122.705 121.300 -0.584 0.000 2.170 161 W HA -0.002 nan 4.660 nan 0.000 0.336 161 W C 1.260 177.305 176.519 -0.789 0.000 1.283 161 W CA 1.081 58.018 57.345 -0.679 0.000 1.224 161 W CB 0.690 29.463 29.460 -1.145 0.000 1.132 161 W HN -0.347 7.894 8.180 -0.255 -0.215 0.571 162 E N 4.183 124.099 120.200 -0.473 0.000 2.160 162 E HA -0.499 nan 4.350 nan 0.000 0.195 162 E C 1.276 177.497 176.600 -0.630 0.000 0.991 162 E CA 3.867 59.806 56.400 -0.769 0.000 0.810 162 E CB -0.148 29.253 29.700 -0.499 0.000 0.742 162 E HN 0.531 8.685 8.360 -0.344 0.000 0.466 163 H N -5.254 113.611 119.070 -0.342 0.000 2.545 163 H HA -0.051 nan 4.556 nan 0.000 0.282 163 H C -0.061 174.975 175.328 -0.488 0.000 1.020 163 H CA 0.824 56.655 56.048 -0.362 0.000 1.243 163 H CB -0.998 28.449 29.762 -0.526 0.000 1.377 163 H HN -0.202 7.789 8.280 -0.427 0.033 0.581 164 A N -0.898 121.640 122.820 -0.470 0.000 2.167 164 A HA -0.148 nan 4.320 nan 0.000 0.214 164 A C -0.291 177.059 177.584 -0.390 0.000 1.151 164 A CA 1.327 53.119 52.037 -0.408 0.000 0.735 164 A CB 0.876 19.654 19.000 -0.370 0.000 0.802 164 A HN 0.200 7.747 8.150 -0.691 0.188 0.467 165 Y N -11.014 109.078 120.300 -0.347 0.000 2.922 165 Y HA 0.168 nan 4.550 nan 0.000 0.294 165 Y C -0.439 175.446 175.900 -0.025 0.000 0.979 165 Y CA -1.398 56.525 58.100 -0.296 0.000 1.228 165 Y CB -0.527 37.492 38.460 -0.736 0.000 1.425 165 Y HN -0.421 7.274 8.280 -0.679 0.177 0.588 166 Y N 3.769 123.878 120.300 -0.319 0.000 2.114 166 Y HA -0.458 nan 4.550 nan 0.000 0.284 166 Y C 1.864 177.764 175.900 -0.001 0.000 1.143 166 Y CA 5.930 63.955 58.100 -0.125 0.000 1.135 166 Y CB 0.066 38.396 38.460 -0.216 0.000 0.980 166 Y HN 0.148 8.263 8.280 -0.276 0.000 0.499 167 L N -4.388 116.828 121.223 -0.011 0.000 2.349 167 L HA -0.377 nan 4.340 nan 0.000 0.220 167 L C 2.011 178.808 176.870 -0.120 0.000 1.130 167 L CA 2.280 57.090 54.840 -0.049 0.000 0.791 167 L CB -0.692 41.368 42.059 0.002 0.000 0.918 167 L HN 0.054 8.319 8.230 0.058 0.000 0.444 168 Q N -0.211 119.503 119.800 -0.144 0.000 2.525 168 Q HA -0.106 nan 4.340 nan 0.000 0.203 168 Q C 2.524 178.290 176.000 -0.391 0.000 0.947 168 Q CA 2.154 57.782 55.803 -0.290 0.000 0.881 168 Q CB 1.059 29.576 28.738 -0.368 0.000 1.049 168 Q HN -0.671 7.488 8.270 -0.079 0.063 0.600 169 Y N -2.513 117.791 120.300 0.007 0.000 2.482 169 Y HA -0.065 nan 4.550 nan 0.000 0.270 169 Y C -0.285 175.575 175.900 -0.067 0.000 1.152 169 Y CA 0.478 58.583 58.100 0.009 0.000 1.292 169 Y CB 0.210 38.713 38.460 0.071 0.000 1.070 169 Y HN -0.160 8.165 8.280 0.075 0.000 0.528 170 K N -2.849 117.456 120.400 -0.158 0.000 1.888 170 K HA -0.467 nan 4.320 nan 0.000 0.330 170 K C -0.369 176.191 176.600 -0.067 0.000 1.719 170 K CA 1.849 57.788 56.287 -0.580 0.000 0.669 170 K CB -1.373 30.930 32.500 -0.328 0.000 0.941 170 K HN -0.138 7.848 8.250 -0.217 0.134 0.795 171 N N -0.808 117.961 118.700 0.114 0.000 2.635 171 N HA -0.182 nan 4.740 nan 0.000 0.191 171 N C 0.853 176.473 175.510 0.184 0.000 1.155 171 N CA 1.446 54.695 53.050 0.331 0.000 0.927 171 N CB 0.052 38.678 38.487 0.231 0.000 0.976 171 N HN 0.359 8.746 8.380 0.012 0.000 0.448 172 V N 1.928 121.906 119.914 0.106 0.000 1.984 172 V HA 0.036 nan 4.120 nan 0.000 0.272 172 V C 0.235 176.239 176.094 -0.151 0.000 1.706 172 V CA -1.016 61.293 62.300 0.016 0.000 1.644 172 V CB -3.129 28.727 31.823 0.056 0.000 1.509 172 V HN -0.256 7.914 8.190 0.117 0.090 0.511 173 R N 3.631 123.949 120.500 -0.305 0.000 2.170 173 R HA -0.245 nan 4.340 nan 0.000 0.242 173 R C -1.047 175.058 176.300 -0.325 0.000 1.145 173 R CA 5.016 60.770 56.100 -0.577 0.000 0.984 173 R CB -1.497 28.525 30.300 -0.464 0.000 0.869 173 R HN -0.098 8.004 8.270 -0.150 0.077 0.455 174 P HA -0.014 nan 4.420 nan 0.000 0.222 174 P C 1.121 178.314 177.300 -0.180 0.000 1.153 174 P CA 2.481 65.488 63.100 -0.155 0.000 0.798 174 P CB -0.466 31.179 31.700 -0.090 0.000 0.796 175 D N -0.989 119.296 120.400 -0.191 0.000 2.097 175 D HA -0.233 nan 4.640 nan 0.000 0.197 175 D C 1.810 177.785 176.300 -0.540 0.000 0.984 175 D CA 3.314 57.189 54.000 -0.207 0.000 0.826 175 D CB -0.400 40.387 40.800 -0.022 0.000 0.973 175 D HN -0.067 8.184 8.370 -0.162 0.022 0.460 176 Y N 0.970 120.658 120.300 -1.019 0.000 2.207 176 Y HA -0.365 nan 4.550 nan 0.000 0.287 176 Y C 1.305 176.867 175.900 -0.564 0.000 1.156 176 Y CA 2.941 60.276 58.100 -1.274 0.000 1.182 176 Y CB -0.203 37.732 38.460 -0.876 0.000 0.979 176 Y HN -0.782 7.153 8.280 -0.576 0.000 0.521 177 L N -2.001 118.836 121.223 -0.643 0.000 2.109 177 L HA -0.459 nan 4.340 nan 0.000 0.207 177 L C 2.089 178.854 176.870 -0.176 0.000 1.086 177 L CA 2.845 57.378 54.840 -0.512 0.000 0.760 177 L CB -0.219 41.676 42.059 -0.274 0.000 0.910 177 L HN -0.553 7.289 8.230 -0.467 0.108 0.437 178 K N -1.468 118.893 120.400 -0.065 0.000 2.103 178 K HA -0.358 nan 4.320 nan 0.000 0.207 178 K C 2.407 179.094 176.600 0.145 0.000 1.048 178 K CA 3.080 59.440 56.287 0.123 0.000 0.930 178 K CB -0.109 32.414 32.500 0.038 0.000 0.716 178 K HN -0.235 7.842 8.250 -0.154 0.081 0.444 179 A N -0.523 122.281 122.820 -0.027 0.000 1.845 179 A HA -0.157 nan 4.320 nan 0.000 0.215 179 A C 1.683 179.201 177.584 -0.109 0.000 1.195 179 A CA 2.637 54.694 52.037 0.033 0.000 0.616 179 A CB -0.387 18.695 19.000 0.136 0.000 0.832 179 A HN -0.480 7.566 8.150 -0.153 0.012 0.443 180 I N -2.376 118.003 120.570 -0.318 0.000 2.479 180 I HA -0.405 nan 4.170 nan 0.000 0.258 180 I C 1.397 177.225 176.117 -0.481 0.000 1.165 180 I CA 3.096 64.130 61.300 -0.443 0.000 1.422 180 I CB 0.071 37.667 38.000 -0.673 0.000 1.087 180 I HN -0.523 7.427 8.210 -0.435 0.000 0.441 181 W N -2.406 118.819 121.300 -0.124 0.000 2.525 181 W HA -0.288 nan 4.660 nan 0.000 0.259 181 W C 0.746 177.259 176.519 -0.010 0.000 1.253 181 W CA 2.545 59.886 57.345 -0.008 0.000 1.262 181 W CB -0.487 29.000 29.460 0.045 0.000 1.122 181 W HN -0.804 7.196 8.180 -0.224 0.045 0.607 182 N N -3.091 115.581 118.700 -0.045 0.000 2.446 182 N HA -0.079 nan 4.740 nan 0.000 0.179 182 N C 0.334 175.691 175.510 -0.254 0.000 1.054 182 N CA 2.365 55.284 53.050 -0.218 0.000 0.905 182 N CB 0.944 39.014 38.487 -0.696 0.000 0.973 182 N HN -0.222 7.911 8.380 -0.142 0.162 0.448 183 V N -8.872 110.887 119.914 -0.258 0.000 3.085 183 V HA 0.327 nan 4.120 nan 0.000 0.345 183 V C -0.931 175.038 176.094 -0.208 0.000 1.397 183 V CA -2.429 59.754 62.300 -0.195 0.000 1.165 183 V CB -0.425 31.296 31.823 -0.171 0.000 1.153 183 V HN -0.836 7.149 8.190 -0.264 0.045 0.495 184 I N 1.537 121.976 120.570 -0.218 0.000 2.395 184 I HA 0.119 nan 4.170 nan 0.000 0.289 184 I C -1.021 174.825 176.117 -0.452 0.000 1.023 184 I CA -0.115 60.945 61.300 -0.400 0.000 1.350 184 I CB 0.897 38.566 38.000 -0.551 0.000 1.409 184 I HN -0.966 7.110 8.210 -0.123 0.060 0.507 185 N N 8.086 126.548 118.700 -0.397 0.000 2.663 185 N HA 0.077 nan 4.740 nan 0.000 0.250 185 N C 0.287 175.634 175.510 -0.272 0.000 1.129 185 N CA -1.758 51.155 53.050 -0.229 0.000 0.995 185 N CB -1.115 37.315 38.487 -0.095 0.000 1.324 185 N HN 0.697 8.746 8.380 -0.392 0.095 0.512 186 W N 5.075 126.426 121.300 0.084 0.000 2.392 186 W HA -0.359 nan 4.660 nan 0.000 0.279 186 W C 1.360 177.922 176.519 0.071 0.000 1.225 186 W CA 2.744 60.141 57.345 0.087 0.000 1.233 186 W CB 0.135 29.637 29.460 0.070 0.000 1.122 186 W HN -0.062 8.038 8.180 -0.133 0.000 0.561 187 E N -0.155 120.166 120.200 0.200 0.000 2.051 187 E HA -0.493 nan 4.350 nan 0.000 0.192 187 E C 1.903 178.579 176.600 0.127 0.000 0.991 187 E CA 3.204 59.693 56.400 0.148 0.000 0.799 187 E CB -0.573 29.190 29.700 0.106 0.000 0.748 187 E HN -0.276 8.240 8.360 0.156 -0.063 0.449 188 N N -0.495 118.262 118.700 0.095 0.000 2.106 188 N HA -0.195 nan 4.740 nan 0.000 0.188 188 N C 2.160 177.738 175.510 0.112 0.000 1.029 188 N CA 3.127 56.230 53.050 0.088 0.000 0.848 188 N CB 0.767 39.295 38.487 0.067 0.000 1.007 188 N HN -0.663 8.011 8.380 0.071 -0.251 0.423 189 V N -2.138 117.844 119.914 0.112 0.000 2.407 189 V HA -0.347 nan 4.120 nan 0.000 0.248 189 V C 1.784 178.020 176.094 0.236 0.000 1.055 189 V CA 4.468 66.872 62.300 0.174 0.000 1.049 189 V CB -0.863 31.059 31.823 0.165 0.000 0.662 189 V HN -0.303 7.922 8.190 0.058 0.000 0.455 190 T N 2.481 117.184 114.554 0.248 0.000 2.759 190 T HA -0.368 nan 4.350 nan 0.000 0.269 190 T C 1.892 176.719 174.700 0.212 0.000 1.042 190 T CA 5.398 67.640 62.100 0.238 0.000 1.140 190 T CB -0.731 68.255 68.868 0.197 0.000 0.864 190 T HN 0.168 8.567 8.240 0.265 0.000 0.455 191 E N 1.622 121.913 120.200 0.153 0.000 2.015 191 E HA -0.372 nan 4.350 nan 0.000 0.191 191 E C 2.225 178.877 176.600 0.088 0.000 0.991 191 E CA 3.601 60.062 56.400 0.102 0.000 0.802 191 E CB -0.197 29.554 29.700 0.085 0.000 0.759 191 E HN -0.463 7.873 8.360 0.153 0.115 0.447 192 R N -2.192 118.374 120.500 0.111 0.000 2.127 192 R HA -0.341 nan 4.340 nan 0.000 0.238 192 R C 2.202 178.552 176.300 0.083 0.000 1.134 192 R CA 3.134 59.291 56.100 0.095 0.000 0.975 192 R CB 0.024 30.401 30.300 0.128 0.000 0.865 192 R HN 0.262 8.501 8.270 0.128 0.108 0.447 193 Y N -0.695 119.593 120.300 -0.020 0.000 2.220 193 Y HA -0.253 nan 4.550 nan 0.000 0.291 193 Y C 1.895 177.679 175.900 -0.194 0.000 1.129 193 Y CA 2.600 60.625 58.100 -0.125 0.000 1.161 193 Y CB 0.397 38.824 38.460 -0.055 0.000 0.997 193 Y HN -0.095 8.119 8.280 0.260 0.222 0.522 194 M N -0.728 118.788 119.600 -0.140 0.000 2.106 194 M HA -0.440 nan 4.480 nan 0.000 0.259 194 M C 2.570 178.721 176.300 -0.249 0.000 1.068 194 M CA 1.713 56.881 55.300 -0.220 0.000 1.100 194 M CB -1.383 31.195 32.600 -0.036 0.000 1.351 194 M HN 0.166 8.323 8.290 0.094 0.190 0.404 195 A N -2.705 120.018 122.820 -0.162 0.000 2.248 195 A HA -0.101 nan 4.320 nan 0.000 0.210 195 A C 1.207 178.695 177.584 -0.161 0.000 1.174 195 A CA 1.857 53.820 52.037 -0.123 0.000 0.750 195 A CB -0.883 18.082 19.000 -0.058 0.000 0.780 195 A HN -0.242 7.845 8.150 -0.105 0.000 0.478 196 C N -4.154 114.960 119.300 -0.311 0.000 2.551 196 C HA -0.015 nan 4.460 nan 0.000 0.277 196 C C 0.625 175.433 174.990 -0.304 0.000 1.349 196 C CA 0.411 59.233 59.018 -0.327 0.000 1.750 196 C CB 0.063 27.355 27.740 -0.747 0.000 2.058 196 C HN -0.557 7.219 8.230 -0.433 0.194 0.518 197 K N 0.216 120.361 120.400 -0.425 0.000 2.805 197 K HA 0.085 nan 4.320 nan 0.000 0.227 197 K C -1.596 174.907 176.600 -0.162 0.000 1.207 197 K CA -0.374 55.755 56.287 -0.264 0.000 1.153 197 K CB -1.230 31.053 32.500 -0.361 0.000 1.688 197 K HN -0.310 7.525 8.250 -0.518 0.104 0.467 198 K N 0.000 120.337 120.400 -0.105 0.000 2.780 198 K HA 0.000 nan 4.320 nan 0.000 0.191 198 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 198 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 198 K HN 0.000 8.145 8.250 -0.083 0.055 0.543