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 1y89_1_B DATA FIRST_RESID 2 DATA SEQUENCE INHKIFPTAD AVVKSLADDX LAYSQQGQPV HISLSGGSTP KXLFKLLASQ DATA SEQUENCE PYANDIQWKN LHFWWGDERC VAPDDAESNY GEANALLFSK INXPAQNIHR DATA SEQUENCE ILGENEPQAE AERFAQAXAH VIPTENGTPV FDWILLGVGA DGHTASLFPG DATA SEQUENCE QTDYADANLS VVASHPESGQ LRVSKTAKVL QAAKRISYLV LGAGKAEIVE DATA SEQUENCE QIHTTPAEQL PYPAAKIHST SGVTEWYLDS DAAAKIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.224 176.117 0.178 0.000 1.063 2 I CA 0.000 61.390 61.300 0.150 0.000 1.566 2 I CB 0.000 38.107 38.000 0.179 0.000 1.214 3 N N 6.084 124.878 118.700 0.156 0.000 2.448 3 N HA 0.457 5.196 4.740 -0.001 0.000 0.279 3 N C -1.603 173.992 175.510 0.142 0.000 1.025 3 N CA -0.591 52.552 53.050 0.156 0.000 0.898 3 N CB 0.966 39.508 38.487 0.092 0.000 1.303 3 N HN 0.622 nan 8.380 nan 0.000 0.495 4 H N 2.666 121.801 119.070 0.108 0.000 2.459 4 H HA 0.322 4.878 4.556 -0.001 0.000 0.332 4 H C -0.636 174.677 175.328 -0.025 0.000 1.094 4 H CA -0.523 55.595 56.048 0.117 0.000 1.224 4 H CB 1.824 31.645 29.762 0.099 0.000 1.449 4 H HN 0.309 nan 8.280 nan 0.000 0.484 5 K N 3.893 124.302 120.400 0.015 0.000 2.376 5 K HA 0.459 4.779 4.320 -0.001 0.000 0.257 5 K C -0.632 175.907 176.600 -0.100 0.000 0.939 5 K CA -0.488 55.686 56.287 -0.189 0.000 0.809 5 K CB 2.210 34.474 32.500 -0.393 0.000 1.121 5 K HN 0.436 nan 8.250 nan 0.000 0.425 6 I N 3.906 124.357 120.570 -0.197 0.000 2.382 6 I HA 0.350 4.520 4.170 -0.001 0.000 0.286 6 I C -0.768 175.243 176.117 -0.177 0.000 1.002 6 I CA -0.750 60.514 61.300 -0.061 0.000 1.135 6 I CB 0.652 38.632 38.000 -0.033 0.000 1.288 6 I HN 0.378 nan 8.210 nan 0.000 0.448 7 F N 7.149 127.125 119.950 0.042 0.000 2.470 7 F HA 0.434 4.960 4.527 -0.001 0.000 0.329 7 F C -1.335 174.490 175.800 0.040 0.000 1.072 7 F CA -1.812 56.216 58.000 0.048 0.000 0.989 7 F CB 0.858 39.905 39.000 0.078 0.000 1.193 7 F HN 0.312 nan 8.300 nan 0.000 0.481 8 P HA -0.035 nan 4.420 nan 0.000 0.219 8 P C 0.084 177.458 177.300 0.123 0.000 1.150 8 P CA 1.215 64.392 63.100 0.128 0.000 0.814 8 P CB 0.108 31.868 31.700 0.100 0.000 0.787 9 T N -5.955 108.688 114.554 0.147 0.000 2.883 9 T HA 0.693 5.042 4.350 -0.001 0.000 0.301 9 T C 1.024 175.762 174.700 0.062 0.000 1.158 9 T CA -0.234 61.919 62.100 0.089 0.000 1.007 9 T CB 1.679 70.585 68.868 0.063 0.000 1.186 9 T HN -0.072 nan 8.240 nan 0.000 0.499 10 A N 0.961 123.796 122.820 0.024 0.000 1.902 10 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 10 A C 1.890 179.438 177.584 -0.061 0.000 1.181 10 A CA 1.858 53.883 52.037 -0.020 0.000 0.623 10 A CB -1.095 17.892 19.000 -0.021 0.000 0.818 10 A HN 0.901 nan 8.150 nan 0.000 0.443 11 D N 0.134 120.515 120.400 -0.032 0.000 2.123 11 D HA -0.109 4.531 4.640 -0.001 0.000 0.196 11 D C 2.204 178.471 176.300 -0.055 0.000 0.992 11 D CA 1.575 55.554 54.000 -0.036 0.000 0.833 11 D CB -0.395 40.405 40.800 -0.001 0.000 0.954 11 D HN 0.444 nan 8.370 nan 0.000 0.455 12 A N 0.521 123.321 122.820 -0.033 0.000 1.930 12 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 12 A C 2.551 179.908 177.584 -0.378 0.000 1.175 12 A CA 1.030 53.045 52.037 -0.036 0.000 0.627 12 A CB -0.634 18.474 19.000 0.181 0.000 0.815 12 A HN 0.141 nan 8.150 nan 0.000 0.443 13 V N -0.440 119.132 119.914 -0.569 0.000 2.287 13 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 13 V C 2.561 178.405 176.094 -0.417 0.000 1.053 13 V CA 2.120 63.928 62.300 -0.819 0.000 1.027 13 V CB -0.815 30.781 31.823 -0.378 0.000 0.646 13 V HN 0.369 nan 8.190 nan 0.000 0.447 14 V N -0.210 119.546 119.914 -0.262 0.000 2.358 14 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 14 V C 2.423 178.418 176.094 -0.165 0.000 1.047 14 V CA 2.287 64.462 62.300 -0.208 0.000 1.035 14 V CB -0.647 31.069 31.823 -0.177 0.000 0.658 14 V HN 0.561 nan 8.190 nan 0.000 0.452 15 K N -0.015 120.316 120.400 -0.114 0.000 2.063 15 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 15 K C 2.482 179.091 176.600 0.014 0.000 1.048 15 K CA 1.856 58.126 56.287 -0.028 0.000 0.928 15 K CB -0.326 32.206 32.500 0.053 0.000 0.713 15 K HN 0.409 nan 8.250 nan 0.000 0.442 16 S N 0.501 116.199 115.700 -0.004 0.000 2.368 16 S HA -0.089 4.381 4.470 -0.001 0.000 0.225 16 S C 1.927 176.611 174.600 0.139 0.000 1.030 16 S CA 1.053 59.322 58.200 0.117 0.000 0.999 16 S CB -0.250 63.066 63.200 0.193 0.000 0.844 16 S HN 0.345 nan 8.310 nan 0.000 0.459 17 L N 1.079 122.339 121.223 0.061 0.000 2.046 17 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 17 L C 3.016 179.988 176.870 0.171 0.000 1.077 17 L CA 1.336 56.269 54.840 0.155 0.000 0.747 17 L CB -0.779 41.241 42.059 -0.064 0.000 0.896 17 L HN 0.419 nan 8.230 nan 0.000 0.432 18 A N -0.187 122.611 122.820 -0.035 0.000 1.902 18 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 18 A C 1.930 179.528 177.584 0.023 0.000 1.181 18 A CA 1.922 53.841 52.037 -0.196 0.000 0.623 18 A CB -0.521 18.012 19.000 -0.778 0.000 0.818 18 A HN 0.351 nan 8.150 nan 0.000 0.443 19 D N 0.602 121.085 120.400 0.138 0.000 2.149 19 D HA -0.067 4.573 4.640 -0.001 0.000 0.198 19 D C 0.373 176.748 176.300 0.126 0.000 0.990 19 D CA 0.931 55.059 54.000 0.214 0.000 0.839 19 D CB -0.389 40.518 40.800 0.179 0.000 0.948 19 D HN 0.377 nan 8.370 nan 0.000 0.460 23 A N -0.144 122.674 122.820 -0.003 0.000 1.883 23 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 23 A C 1.950 179.487 177.584 -0.078 0.000 1.186 23 A CA 2.291 54.279 52.037 -0.082 0.000 0.624 23 A CB -1.033 17.861 19.000 -0.177 0.000 0.822 23 A HN 0.582 nan 8.150 nan 0.000 0.444 24 Y N 1.276 121.561 120.300 -0.026 0.000 2.114 24 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 24 Y C 3.189 179.072 175.900 -0.029 0.000 1.165 24 Y CA 1.694 59.782 58.100 -0.020 0.000 1.148 24 Y CB -0.649 37.830 38.460 0.032 0.000 0.972 24 Y HN 0.496 nan 8.280 nan 0.000 0.504 25 S N -0.610 115.161 115.700 0.118 0.000 2.474 25 S HA -0.189 4.281 4.470 -0.001 0.000 0.235 25 S C 1.512 176.105 174.600 -0.011 0.000 0.997 25 S CA 1.151 59.354 58.200 0.005 0.000 0.949 25 S CB -0.383 62.745 63.200 -0.119 0.000 0.766 25 S HN 0.598 nan 8.310 nan 0.000 0.517 26 Q N 0.202 119.999 119.800 -0.005 0.000 2.360 26 Q HA 0.192 4.532 4.340 -0.001 0.000 0.202 26 Q C 2.046 178.044 176.000 -0.004 0.000 0.915 26 Q CA 0.164 55.957 55.803 -0.016 0.000 0.943 26 Q CB 0.011 28.734 28.738 -0.026 0.000 1.064 26 Q HN 0.699 nan 8.270 nan 0.000 0.511 27 Q N -0.771 119.038 119.800 0.015 0.000 2.123 27 Q HA -0.044 4.296 4.340 -0.001 0.000 0.199 27 Q C 1.229 177.239 176.000 0.016 0.000 0.966 27 Q CA 1.151 56.965 55.803 0.018 0.000 0.845 27 Q CB 0.303 29.071 28.738 0.049 0.000 0.907 27 Q HN 0.539 nan 8.270 nan 0.000 0.439 28 G N 0.214 109.025 108.800 0.018 0.000 2.436 28 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.204 28 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.204 28 G C 0.179 175.091 174.900 0.018 0.000 1.026 28 G CA 0.138 45.247 45.100 0.014 0.000 0.658 28 G HN 0.296 nan 8.290 nan 0.000 0.499 29 Q N 1.868 121.681 119.800 0.023 0.000 2.212 29 Q HA 0.649 4.988 4.340 -0.001 0.000 0.238 29 Q C -2.926 173.083 176.000 0.014 0.000 0.955 29 Q CA -1.918 53.897 55.803 0.020 0.000 0.906 29 Q CB 0.906 29.655 28.738 0.018 0.000 1.215 29 Q HN 0.222 nan 8.270 nan 0.000 0.478 30 P HA 0.079 nan 4.420 nan 0.000 0.265 30 P C -0.966 176.253 177.300 -0.135 0.000 1.193 30 P CA -0.033 63.039 63.100 -0.046 0.000 0.765 30 P CB 0.604 32.246 31.700 -0.096 0.000 0.823 31 V N 4.841 124.656 119.914 -0.166 0.000 2.444 31 V HA 0.211 4.331 4.120 -0.001 0.000 0.294 31 V C 0.000 175.941 176.094 -0.254 0.000 1.022 31 V CA -0.574 61.624 62.300 -0.171 0.000 0.850 31 V CB 0.932 32.688 31.823 -0.111 0.000 0.992 31 V HN 0.567 nan 8.190 nan 0.000 0.426 32 H N 5.674 124.730 119.070 -0.024 0.000 2.552 32 H HA 0.560 5.115 4.556 -0.001 0.000 0.311 32 H C -0.584 174.885 175.328 0.235 0.000 1.071 32 H CA -0.120 55.959 56.048 0.051 0.000 1.307 32 H CB 1.744 31.278 29.762 -0.380 0.000 1.416 32 H HN 0.472 nan 8.280 nan 0.000 0.464 33 I N 1.914 122.793 120.570 0.515 0.000 2.465 33 I HA 0.084 4.254 4.170 -0.001 0.000 0.291 33 I C 0.224 176.657 176.117 0.527 0.000 1.014 33 I CA -0.525 61.048 61.300 0.455 0.000 1.093 33 I CB 2.035 40.235 38.000 0.334 0.000 1.267 33 I HN 0.352 nan 8.210 nan 0.000 0.431 34 S N 7.130 122.941 115.700 0.186 0.000 2.442 34 S HA 0.633 5.102 4.470 -0.001 0.000 0.297 34 S C -0.677 173.790 174.600 -0.223 0.000 1.131 34 S CA -0.582 57.566 58.200 -0.088 0.000 1.092 34 S CB 0.498 63.360 63.200 -0.563 0.000 0.998 34 S HN 0.434 nan 8.310 nan 0.000 0.478 35 L N 4.462 125.483 121.223 -0.336 0.000 2.309 35 L HA 0.508 4.848 4.340 -0.001 0.000 0.282 35 L C 0.579 177.307 176.870 -0.237 0.000 1.036 35 L CA -0.654 53.947 54.840 -0.400 0.000 0.806 35 L CB 1.929 43.592 42.059 -0.660 0.000 1.220 35 L HN 0.773 nan 8.230 nan 0.000 0.429 36 S N 0.969 116.576 115.700 -0.155 0.000 2.745 36 S HA 0.808 5.278 4.470 -0.001 0.000 0.292 36 S C 0.011 174.649 174.600 0.064 0.000 1.133 36 S CA -0.550 57.631 58.200 -0.031 0.000 0.998 36 S CB 1.947 65.079 63.200 -0.115 0.000 1.087 36 S HN 0.677 nan 8.310 nan 0.000 0.551 37 G N -1.566 107.298 108.800 0.106 0.000 2.820 37 G HA2 0.784 4.743 3.960 -0.001 0.000 0.291 37 G HA3 0.784 4.743 3.960 -0.001 0.000 0.291 37 G C 0.188 175.100 174.900 0.019 0.000 1.323 37 G CA -0.607 44.565 45.100 0.121 0.000 1.055 37 G HN 1.747 nan 8.290 nan 0.000 0.520 38 G N -1.504 107.302 108.800 0.010 0.000 2.434 38 G HA2 0.207 4.166 3.960 -0.001 0.000 0.671 38 G HA3 0.207 4.166 3.960 -0.001 0.000 0.671 38 G C 0.959 175.811 174.900 -0.079 0.000 1.280 38 G CA 0.671 45.756 45.100 -0.025 0.000 0.975 38 G HN 1.603 nan 8.290 nan 0.000 0.510 39 S N -1.385 114.271 115.700 -0.072 0.000 2.368 39 S HA -0.067 4.402 4.470 -0.001 0.000 0.224 39 S C 2.447 176.963 174.600 -0.140 0.000 1.029 39 S CA 2.764 60.913 58.200 -0.084 0.000 0.988 39 S CB -0.520 62.650 63.200 -0.051 0.000 0.838 39 S HN 1.048 nan 8.310 nan 0.000 0.462 40 T N 2.663 117.121 114.554 -0.160 0.000 2.701 40 T HA 0.036 4.386 4.350 -0.001 0.000 0.263 40 T C -0.587 173.901 174.700 -0.353 0.000 1.040 40 T CA 1.370 63.342 62.100 -0.213 0.000 1.147 40 T CB -1.455 67.306 68.868 -0.178 0.000 0.865 40 T HN 0.407 nan 8.240 nan 0.000 0.426 41 P HA -0.067 nan 4.420 nan 0.000 0.216 41 P C 0.823 177.463 177.300 -1.099 0.000 1.153 41 P CA 1.036 63.638 63.100 -0.829 0.000 0.858 41 P CB 0.021 31.334 31.700 -0.646 0.000 0.789 45 F N 1.562 121.404 119.950 -0.181 0.000 2.126 45 F HA -0.073 4.453 4.527 -0.001 0.000 0.299 45 F C 2.275 177.990 175.800 -0.141 0.000 1.096 45 F CA 1.904 59.783 58.000 -0.202 0.000 1.255 45 F CB -0.915 37.916 39.000 -0.281 0.000 0.997 45 F HN 0.121 nan 8.300 nan 0.000 0.479 46 K N -0.253 120.179 120.400 0.053 0.000 2.097 46 K HA -0.152 4.168 4.320 -0.001 0.000 0.205 46 K C 2.027 178.645 176.600 0.030 0.000 1.050 46 K CA 1.133 57.433 56.287 0.023 0.000 0.938 46 K CB -0.561 31.936 32.500 -0.005 0.000 0.718 46 K HN 0.151 nan 8.250 nan 0.000 0.442 47 L N 1.305 122.525 121.223 -0.005 0.000 2.056 47 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 47 L C 1.805 178.704 176.870 0.048 0.000 1.078 47 L CA 1.448 56.289 54.840 0.002 0.000 0.749 47 L CB -0.264 41.734 42.059 -0.101 0.000 0.901 47 L HN 0.111 nan 8.230 nan 0.000 0.433 48 L N -0.379 120.864 121.223 0.033 0.000 2.191 48 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 48 L C 2.384 179.457 176.870 0.338 0.000 1.103 48 L CA 1.030 55.995 54.840 0.209 0.000 0.769 48 L CB -0.785 41.471 42.059 0.329 0.000 0.908 48 L HN 0.397 nan 8.230 nan 0.000 0.438 49 A N -0.744 122.187 122.820 0.185 0.000 2.208 49 A HA 0.054 4.373 4.320 -0.001 0.000 0.209 49 A C 1.245 178.922 177.584 0.154 0.000 1.161 49 A CA 0.492 52.606 52.037 0.129 0.000 0.782 49 A CB -0.248 18.763 19.000 0.018 0.000 0.816 49 A HN 0.426 nan 8.150 nan 0.000 0.477 50 S N -0.500 115.318 115.700 0.198 0.000 2.690 50 S HA 0.528 4.998 4.470 -0.001 0.000 0.291 50 S C -0.318 174.417 174.600 0.225 0.000 1.138 50 S CA -0.809 57.498 58.200 0.178 0.000 1.013 50 S CB 0.794 64.086 63.200 0.155 0.000 1.053 50 S HN 0.228 nan 8.310 nan 0.000 0.539 51 Q N 1.485 121.371 119.800 0.142 0.000 2.364 51 Q HA 0.282 4.622 4.340 -0.001 0.000 0.267 51 Q C -1.625 174.397 176.000 0.037 0.000 0.999 51 Q CA -1.740 54.118 55.803 0.090 0.000 0.886 51 Q CB 0.294 29.064 28.738 0.053 0.000 1.243 51 Q HN 0.630 nan 8.270 nan 0.000 0.415 52 P HA 0.058 nan 4.420 nan 0.000 0.267 52 P C 0.348 177.603 177.300 -0.075 0.000 1.289 52 P CA 0.303 63.340 63.100 -0.105 0.000 0.866 52 P CB 0.243 31.836 31.700 -0.178 0.000 1.309 53 Y N 1.633 121.995 120.300 0.104 0.000 2.128 53 Y HA -0.173 4.377 4.550 -0.001 0.000 0.284 53 Y C 2.826 178.873 175.900 0.245 0.000 1.154 53 Y CA 1.628 59.807 58.100 0.132 0.000 1.149 53 Y CB -1.659 36.899 38.460 0.163 0.000 0.976 53 Y HN -0.021 nan 8.280 nan 0.000 0.505 54 A N 0.499 123.594 122.820 0.459 0.000 1.917 54 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 54 A C 2.006 179.882 177.584 0.486 0.000 1.182 54 A CA 2.378 54.722 52.037 0.511 0.000 0.633 54 A CB -0.747 18.427 19.000 0.291 0.000 0.819 54 A HN 0.479 nan 8.150 nan 0.000 0.448 55 N N -0.196 118.663 118.700 0.265 0.000 2.290 55 N HA -0.027 4.712 4.740 -0.001 0.000 0.179 55 N C 0.933 176.511 175.510 0.113 0.000 1.016 55 N CA 1.319 54.477 53.050 0.181 0.000 0.871 55 N CB -0.277 38.272 38.487 0.102 0.000 0.987 55 N HN 0.422 nan 8.380 nan 0.000 0.431 56 D N 0.269 120.702 120.400 0.055 0.000 2.249 56 D HA 0.091 4.730 4.640 -0.001 0.000 0.205 56 D C 0.474 176.718 176.300 -0.093 0.000 0.962 56 D CA 0.191 54.178 54.000 -0.022 0.000 0.860 56 D CB 0.344 41.108 40.800 -0.060 0.000 0.955 56 D HN 0.235 nan 8.370 nan 0.000 0.505 57 I N 2.080 122.532 120.570 -0.195 0.000 2.556 57 I HA -0.038 4.131 4.170 -0.001 0.000 0.284 57 I C 0.414 176.177 176.117 -0.590 0.000 1.114 57 I CA -0.155 60.836 61.300 -0.515 0.000 1.418 57 I CB 0.637 38.011 38.000 -1.043 0.000 1.394 57 I HN -0.265 nan 8.210 nan 0.000 0.552 58 Q N 6.387 125.968 119.800 -0.365 0.000 2.678 58 Q HA 0.022 4.361 4.340 -0.001 0.000 0.222 58 Q C 0.241 176.141 176.000 -0.167 0.000 1.281 58 Q CA 0.087 55.778 55.803 -0.187 0.000 0.994 58 Q CB 0.071 28.757 28.738 -0.086 0.000 1.452 58 Q HN 0.662 nan 8.270 nan 0.000 0.570 59 W N 1.865 123.183 121.300 0.029 0.000 2.392 59 W HA -0.211 4.449 4.660 -0.000 0.000 0.279 59 W C 2.039 178.502 176.519 -0.093 0.000 1.225 59 W CA 0.904 58.246 57.345 -0.006 0.000 1.233 59 W CB 0.073 29.554 29.460 0.036 0.000 1.122 59 W HN 0.493 nan 8.180 nan 0.000 0.561 60 K N 0.043 120.512 120.400 0.114 0.000 2.280 60 K HA -0.140 4.179 4.320 -0.001 0.000 0.202 60 K C 1.184 177.759 176.600 -0.041 0.000 1.047 60 K CA 1.619 57.914 56.287 0.013 0.000 0.942 60 K CB -0.461 32.056 32.500 0.028 0.000 0.739 60 K HN 0.094 nan 8.250 nan 0.000 0.457 61 N N 0.569 119.250 118.700 -0.032 0.000 2.373 61 N HA 0.122 4.862 4.740 -0.001 0.000 0.181 61 N C -0.042 175.433 175.510 -0.058 0.000 1.082 61 N CA 0.365 53.401 53.050 -0.024 0.000 0.885 61 N CB 0.232 38.712 38.487 -0.011 0.000 0.977 61 N HN 0.187 nan 8.380 nan 0.000 0.462 62 L N 0.860 121.996 121.223 -0.145 0.000 2.309 62 L HA 0.325 4.664 4.340 -0.001 0.000 0.282 62 L C -0.097 176.494 176.870 -0.466 0.000 1.036 62 L CA -0.492 54.190 54.840 -0.263 0.000 0.806 62 L CB 1.348 43.221 42.059 -0.311 0.000 1.220 62 L HN 0.055 nan 8.230 nan 0.000 0.429 63 H N 3.031 121.868 119.070 -0.389 0.000 2.505 63 H HA 0.385 4.940 4.556 -0.001 0.000 0.338 63 H C -1.221 174.004 175.328 -0.172 0.000 1.057 63 H CA -0.487 55.444 56.048 -0.195 0.000 1.202 63 H CB 1.998 31.804 29.762 0.073 0.000 1.466 63 H HN 0.274 nan 8.280 nan 0.000 0.499 64 F N 2.390 122.429 119.950 0.148 0.000 2.427 64 F HA 0.254 4.781 4.527 -0.001 0.000 0.346 64 F C -0.347 175.416 175.800 -0.060 0.000 1.120 64 F CA -0.734 57.280 58.000 0.022 0.000 1.033 64 F CB 0.809 39.705 39.000 -0.173 0.000 1.126 64 F HN 0.450 nan 8.300 nan 0.000 0.462 65 W N 1.889 123.353 121.300 0.275 0.000 2.894 65 W HA 0.560 5.219 4.660 -0.001 0.000 0.345 65 W C -1.095 175.398 176.519 -0.044 0.000 1.152 65 W CA -0.984 56.593 57.345 0.387 0.000 1.089 65 W CB 1.004 30.828 29.460 0.606 0.000 1.454 65 W HN 0.272 nan 8.180 nan 0.000 0.589 66 W N 0.916 122.477 121.300 0.435 0.000 2.656 66 W HA 0.333 4.993 4.660 -0.001 0.000 0.327 66 W C 0.954 177.545 176.519 0.121 0.000 1.041 66 W CA -0.604 56.854 57.345 0.188 0.000 1.229 66 W CB 2.005 31.510 29.460 0.075 0.000 1.397 66 W HN 0.678 nan 8.180 nan 0.000 0.479 67 G N 1.393 110.269 108.800 0.127 0.000 2.432 67 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.219 67 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.219 67 G C 0.123 175.107 174.900 0.140 0.000 1.135 67 G CA 1.160 46.300 45.100 0.066 0.000 0.767 67 G HN 0.548 nan 8.290 nan 0.000 0.550 68 D N -1.894 118.610 120.400 0.174 0.000 2.622 68 D HA 0.516 5.155 4.640 -0.001 0.000 0.255 68 D C -1.455 174.927 176.300 0.137 0.000 1.246 68 D CA -0.734 53.344 54.000 0.132 0.000 0.795 68 D CB 1.873 42.743 40.800 0.117 0.000 1.369 68 D HN -0.026 nan 8.370 nan 0.000 0.425 69 E N -0.342 119.885 120.200 0.045 0.000 2.343 69 E HA 0.508 4.857 4.350 -0.001 0.000 0.278 69 E C -1.547 175.052 176.600 -0.001 0.000 0.910 69 E CA -0.543 55.847 56.400 -0.017 0.000 0.757 69 E CB 1.668 31.280 29.700 -0.147 0.000 1.218 69 E HN 0.304 nan 8.360 nan 0.000 0.435 70 R N 1.730 122.228 120.500 -0.004 0.000 2.441 70 R HA 0.356 4.695 4.340 -0.001 0.000 0.284 70 R C -0.357 175.930 176.300 -0.021 0.000 1.070 70 R CA -0.257 55.848 56.100 0.009 0.000 1.047 70 R CB 0.567 30.872 30.300 0.008 0.000 1.016 70 R HN 0.518 nan 8.270 nan 0.000 0.477 71 C N 4.505 123.800 119.300 -0.009 0.000 3.025 71 C HA 0.308 4.767 4.460 -0.001 0.000 0.547 71 C C 0.223 175.198 174.990 -0.025 0.000 1.058 71 C CA -0.520 58.486 59.018 -0.020 0.000 1.164 71 C CB -2.072 25.665 27.740 -0.004 0.000 1.405 71 C HN 0.510 nan 8.230 nan 0.000 0.610 72 V N -0.897 118.995 119.914 -0.036 0.000 3.130 72 V HA 0.955 5.074 4.120 -0.001 0.000 0.310 72 V C 0.213 176.281 176.094 -0.044 0.000 1.158 72 V CA -1.073 61.206 62.300 -0.035 0.000 1.029 72 V CB 1.072 32.876 31.823 -0.031 0.000 1.057 72 V HN 0.483 nan 8.190 nan 0.000 0.436 73 A N 2.306 125.103 122.820 -0.038 0.000 2.520 73 A HA 0.482 4.802 4.320 -0.001 0.000 0.235 73 A C -0.904 176.660 177.584 -0.032 0.000 1.065 73 A CA -0.297 51.717 52.037 -0.040 0.000 0.764 73 A CB -0.403 18.579 19.000 -0.031 0.000 1.002 73 A HN 0.894 nan 8.150 nan 0.000 0.502 74 P HA -0.127 nan 4.420 nan 0.000 0.225 74 P C 0.148 177.481 177.300 0.056 0.000 1.148 74 P CA 1.412 64.541 63.100 0.047 0.000 0.779 74 P CB 0.012 31.736 31.700 0.041 0.000 0.780 75 D N -1.773 118.633 120.400 0.011 0.000 2.340 75 D HA 0.004 4.643 4.640 -0.001 0.000 0.217 75 D C 0.367 176.652 176.300 -0.025 0.000 1.081 75 D CA -0.288 53.707 54.000 -0.009 0.000 0.842 75 D CB -0.741 40.053 40.800 -0.010 0.000 0.934 75 D HN 0.095 nan 8.370 nan 0.000 0.511 76 D N 0.460 120.845 120.400 -0.025 0.000 2.372 76 D HA 0.173 4.812 4.640 -0.001 0.000 0.243 76 D C 1.181 177.461 176.300 -0.034 0.000 1.121 76 D CA -0.014 53.968 54.000 -0.029 0.000 0.898 76 D CB 1.746 42.529 40.800 -0.028 0.000 1.202 76 D HN 0.050 nan 8.370 nan 0.000 0.428 77 A N 3.837 126.637 122.820 -0.033 0.000 2.024 77 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 77 A C 1.579 179.145 177.584 -0.030 0.000 1.164 77 A CA 1.353 53.370 52.037 -0.034 0.000 0.643 77 A CB -0.200 18.783 19.000 -0.029 0.000 0.806 77 A HN 0.741 nan 8.150 nan 0.000 0.451 78 E N -0.087 120.096 120.200 -0.028 0.000 2.463 78 E HA 0.106 4.455 4.350 -0.001 0.000 0.193 78 E C 0.073 176.661 176.600 -0.021 0.000 1.041 78 E CA -0.205 56.182 56.400 -0.022 0.000 0.879 78 E CB 0.223 29.909 29.700 -0.024 0.000 0.997 78 E HN 0.364 nan 8.360 nan 0.000 0.478 79 S N 1.215 116.894 115.700 -0.035 0.000 2.505 79 S HA 0.071 4.541 4.470 -0.001 0.000 0.276 79 S C 1.024 175.590 174.600 -0.056 0.000 1.274 79 S CA -0.588 57.583 58.200 -0.050 0.000 1.053 79 S CB 0.469 63.643 63.200 -0.043 0.000 0.919 79 S HN 0.132 nan 8.310 nan 0.000 0.490 80 N N 3.577 122.241 118.700 -0.059 0.000 2.106 80 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 80 N C 1.377 176.827 175.510 -0.099 0.000 1.029 80 N CA 1.570 54.622 53.050 0.002 0.000 0.848 80 N CB -0.805 37.753 38.487 0.119 0.000 1.007 80 N HN 0.860 nan 8.380 nan 0.000 0.423 81 Y N 1.508 121.492 120.300 -0.526 0.000 2.128 81 Y HA -0.141 4.408 4.550 -0.001 0.000 0.284 81 Y C 2.343 178.091 175.900 -0.254 0.000 1.154 81 Y CA 2.041 59.778 58.100 -0.606 0.000 1.149 81 Y CB -0.801 37.162 38.460 -0.829 0.000 0.976 81 Y HN 0.033 nan 8.280 nan 0.000 0.505 82 G N -0.394 108.223 108.800 -0.305 0.000 2.440 82 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.218 82 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.218 82 G C 1.538 176.235 174.900 -0.339 0.000 1.154 82 G CA 1.033 45.945 45.100 -0.312 0.000 0.767 82 G HN 0.561 nan 8.290 nan 0.000 0.552 83 E N 0.380 120.433 120.200 -0.244 0.000 2.072 83 E HA 0.078 4.427 4.350 -0.001 0.000 0.190 83 E C 2.734 179.119 176.600 -0.357 0.000 0.982 83 E CA 1.038 57.322 56.400 -0.194 0.000 0.803 83 E CB -0.297 29.374 29.700 -0.049 0.000 0.755 83 E HN 0.307 nan 8.360 nan 0.000 0.453 84 A N 0.933 123.424 122.820 -0.549 0.000 1.933 84 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 84 A C 2.043 178.799 177.584 -1.379 0.000 1.175 84 A CA 1.848 53.114 52.037 -1.284 0.000 0.628 84 A CB -0.867 17.409 19.000 -1.207 0.000 0.814 84 A HN 0.369 nan 8.150 nan 0.000 0.444 85 N N 0.179 118.295 118.700 -0.975 0.000 2.142 85 N HA -0.050 4.690 4.740 -0.001 0.000 0.186 85 N C 1.747 176.989 175.510 -0.445 0.000 1.023 85 N CA 1.912 54.572 53.050 -0.649 0.000 0.852 85 N CB -0.394 37.697 38.487 -0.660 0.000 0.998 85 N HN 0.332 nan 8.380 nan 0.000 0.424 86 A N 0.339 122.929 122.820 -0.384 0.000 1.902 86 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 86 A C 2.251 179.695 177.584 -0.234 0.000 1.181 86 A CA 1.180 53.070 52.037 -0.244 0.000 0.623 86 A CB -0.695 18.195 19.000 -0.184 0.000 0.818 86 A HN 0.369 nan 8.150 nan 0.000 0.443 87 L N -1.766 119.282 121.223 -0.293 0.000 2.307 87 L HA 0.159 4.499 4.340 -0.001 0.000 0.211 87 L C 2.275 178.990 176.870 -0.258 0.000 1.099 87 L CA 0.452 55.169 54.840 -0.205 0.000 0.816 87 L CB -0.033 41.972 42.059 -0.090 0.000 0.952 87 L HN 0.416 nan 8.230 nan 0.000 0.455 88 L N -2.290 118.634 121.223 -0.498 0.000 2.920 88 L HA 0.114 4.454 4.340 -0.001 0.000 0.168 88 L C 2.204 178.836 176.870 -0.396 0.000 1.141 88 L CA 0.346 54.886 54.840 -0.499 0.000 0.859 88 L CB -0.037 41.543 42.059 -0.798 0.000 1.398 88 L HN -0.011 nan 8.230 nan 0.000 0.517 89 F N 1.225 120.953 119.950 -0.371 0.000 2.171 89 F HA -0.155 4.372 4.527 -0.001 0.000 0.300 89 F C 2.913 178.567 175.800 -0.243 0.000 1.090 89 F CA 1.296 59.107 58.000 -0.315 0.000 1.293 89 F CB -1.435 37.420 39.000 -0.241 0.000 1.013 89 F HN 0.222 nan 8.300 nan 0.000 0.486 90 S N -0.509 115.155 115.700 -0.060 0.000 2.555 90 S HA -0.070 4.400 4.470 -0.001 0.000 0.230 90 S C 1.404 175.959 174.600 -0.075 0.000 0.978 90 S CA 0.560 58.721 58.200 -0.064 0.000 0.934 90 S CB -0.483 62.666 63.200 -0.084 0.000 0.766 90 S HN 0.457 nan 8.310 nan 0.000 0.533 91 K N 0.720 121.059 120.400 -0.102 0.000 2.374 91 K HA 0.403 4.723 4.320 -0.001 0.000 0.202 91 K C 0.425 176.974 176.600 -0.085 0.000 1.040 91 K CA 0.036 56.275 56.287 -0.080 0.000 1.085 91 K CB 0.404 32.860 32.500 -0.074 0.000 0.873 91 K HN 0.633 nan 8.250 nan 0.000 0.539 92 I N -2.835 117.645 120.570 -0.151 0.000 3.145 92 I HA 0.384 4.553 4.170 -0.001 0.000 0.313 92 I C -1.063 174.947 176.117 -0.179 0.000 1.122 92 I CA -1.250 59.919 61.300 -0.217 0.000 0.987 92 I CB 1.904 39.540 38.000 -0.608 0.000 1.236 92 I HN -0.174 nan 8.210 nan 0.000 0.453 96 A N 1.741 124.480 122.820 -0.135 0.000 1.940 96 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 96 A C 1.682 179.130 177.584 -0.227 0.000 1.176 96 A CA 1.945 53.884 52.037 -0.163 0.000 0.631 96 A CB -0.447 18.485 19.000 -0.114 0.000 0.814 96 A HN 0.704 nan 8.150 nan 0.000 0.446 97 Q N -0.372 119.309 119.800 -0.198 0.000 2.488 97 Q HA -0.097 4.242 4.340 -0.001 0.000 0.211 97 Q C 0.365 176.123 176.000 -0.404 0.000 0.967 97 Q CA 1.420 57.081 55.803 -0.237 0.000 0.926 97 Q CB -0.602 28.081 28.738 -0.092 0.000 0.992 97 Q HN 0.578 nan 8.270 nan 0.000 0.506 98 N N 0.514 118.964 118.700 -0.416 0.000 2.398 98 N HA 0.228 4.968 4.740 -0.001 0.000 0.188 98 N C -0.310 174.894 175.510 -0.510 0.000 1.122 98 N CA 0.259 52.969 53.050 -0.567 0.000 0.866 98 N CB 0.437 38.550 38.487 -0.623 0.000 0.970 98 N HN 0.293 nan 8.380 nan 0.000 0.462 99 I N 0.966 121.218 120.570 -0.531 0.000 2.330 99 I HA 0.138 4.308 4.170 -0.001 0.000 0.289 99 I C -0.292 175.574 176.117 -0.417 0.000 1.001 99 I CA -0.500 60.598 61.300 -0.335 0.000 1.193 99 I CB 0.959 38.748 38.000 -0.351 0.000 1.345 99 I HN 0.049 nan 8.210 nan 0.000 0.461 100 H N 6.842 125.831 119.070 -0.135 0.000 2.439 100 H HA 0.223 4.779 4.556 -0.001 0.000 0.239 100 H C 0.025 175.403 175.328 0.083 0.000 1.432 100 H CA -0.576 55.304 56.048 -0.279 0.000 1.373 100 H CB 0.459 29.525 29.762 -1.159 0.000 1.463 100 H HN 0.573 nan 8.280 nan 0.000 0.530 101 R N 2.250 122.739 120.500 -0.018 0.000 2.643 101 R HA 0.174 4.514 4.340 -0.001 0.000 0.270 101 R C -0.485 175.705 176.300 -0.183 0.000 1.061 101 R CA -0.295 55.626 56.100 -0.299 0.000 1.107 101 R CB 0.561 30.339 30.300 -0.870 0.000 0.999 101 R HN 0.299 nan 8.270 nan 0.000 0.460 102 I N 4.502 124.909 120.570 -0.272 0.000 2.441 102 I HA 0.048 4.217 4.170 -0.001 0.000 0.287 102 I C 0.258 176.227 176.117 -0.246 0.000 1.049 102 I CA -0.471 60.671 61.300 -0.264 0.000 1.381 102 I CB 1.147 38.915 38.000 -0.387 0.000 1.409 102 I HN 0.497 nan 8.210 nan 0.000 0.523 103 L N 6.841 127.971 121.223 -0.155 0.000 2.395 103 L HA 0.183 4.522 4.340 -0.001 0.000 0.268 103 L C 1.597 178.402 176.870 -0.107 0.000 1.223 103 L CA -0.192 54.565 54.840 -0.138 0.000 1.093 103 L CB -0.140 41.868 42.059 -0.084 0.000 1.349 103 L HN 0.852 nan 8.230 nan 0.000 0.427 104 G N 1.485 110.208 108.800 -0.128 0.000 2.509 104 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 104 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 104 G C 1.374 176.238 174.900 -0.060 0.000 1.124 104 G CA 0.253 45.300 45.100 -0.088 0.000 0.776 104 G HN 0.747 nan 8.290 nan 0.000 0.547 105 E N 0.717 120.878 120.200 -0.065 0.000 2.481 105 E HA 0.009 4.359 4.350 -0.001 0.000 0.195 105 E C 0.072 176.651 176.600 -0.035 0.000 1.047 105 E CA -0.034 56.337 56.400 -0.047 0.000 0.867 105 E CB -0.116 29.553 29.700 -0.051 0.000 0.858 105 E HN 0.214 nan 8.360 nan 0.000 0.513 106 N N 1.788 120.468 118.700 -0.033 0.000 2.476 106 N HA 0.038 4.777 4.740 -0.001 0.000 0.275 106 N C -0.251 175.255 175.510 -0.006 0.000 1.190 106 N CA -0.495 52.544 53.050 -0.018 0.000 0.977 106 N CB 0.667 39.145 38.487 -0.016 0.000 1.200 106 N HN 0.051 nan 8.380 nan 0.000 0.515 107 E N 2.133 122.333 120.200 0.001 0.000 2.493 107 E HA -0.033 4.316 4.350 -0.001 0.000 0.255 107 E C -1.585 175.026 176.600 0.018 0.000 0.999 107 E CA -0.932 55.473 56.400 0.008 0.000 0.934 107 E CB 0.661 30.366 29.700 0.009 0.000 0.940 107 E HN 0.341 nan 8.360 nan 0.000 0.473 108 P HA -0.140 nan 4.420 nan 0.000 0.217 108 P C 1.016 178.346 177.300 0.050 0.000 1.151 108 P CA 0.935 64.055 63.100 0.033 0.000 0.828 108 P CB 0.362 32.081 31.700 0.032 0.000 0.788 109 Q N 0.031 119.857 119.800 0.043 0.000 2.050 109 Q HA -0.087 4.253 4.340 -0.001 0.000 0.202 109 Q C 2.341 178.374 176.000 0.055 0.000 0.980 109 Q CA 1.926 57.757 55.803 0.048 0.000 0.840 109 Q CB -1.214 27.545 28.738 0.035 0.000 0.898 109 Q HN 0.221 nan 8.270 nan 0.000 0.424 110 A N 0.970 123.817 122.820 0.045 0.000 1.969 110 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 110 A C 2.046 179.671 177.584 0.068 0.000 1.169 110 A CA 1.750 53.815 52.037 0.047 0.000 0.635 110 A CB -0.335 18.685 19.000 0.033 0.000 0.810 110 A HN 0.328 nan 8.150 nan 0.000 0.445 111 E N 0.593 120.836 120.200 0.072 0.000 2.072 111 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 111 E C 1.970 178.676 176.600 0.177 0.000 0.985 111 E CA 1.594 58.053 56.400 0.098 0.000 0.801 111 E CB -0.554 29.181 29.700 0.058 0.000 0.750 111 E HN 0.419 nan 8.360 nan 0.000 0.452 112 A N 0.855 123.780 122.820 0.174 0.000 1.908 112 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 112 A C 2.099 179.804 177.584 0.200 0.000 1.181 112 A CA 1.935 54.123 52.037 0.252 0.000 0.627 112 A CB -0.699 18.408 19.000 0.177 0.000 0.818 112 A HN 0.421 nan 8.150 nan 0.000 0.445 113 E N -0.948 119.325 120.200 0.122 0.000 2.051 113 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 113 E C 2.355 179.011 176.600 0.093 0.000 0.991 113 E CA 1.097 57.544 56.400 0.078 0.000 0.799 113 E CB -0.217 29.515 29.700 0.053 0.000 0.748 113 E HN 0.576 nan 8.360 nan 0.000 0.449 114 R N 0.404 120.981 120.500 0.127 0.000 2.073 114 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 114 R C 2.340 178.777 176.300 0.229 0.000 1.134 114 R CA 1.374 57.560 56.100 0.143 0.000 0.952 114 R CB -0.352 30.028 30.300 0.132 0.000 0.850 114 R HN 0.181 nan 8.270 nan 0.000 0.433 115 F N 1.338 121.360 119.950 0.121 0.000 2.095 115 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 115 F C 2.044 177.946 175.800 0.169 0.000 1.104 115 F CA 1.401 59.514 58.000 0.188 0.000 1.232 115 F CB -0.882 38.223 39.000 0.176 0.000 0.987 115 F HN 0.095 nan 8.300 nan 0.000 0.475 116 A N 0.290 122.994 122.820 -0.193 0.000 1.877 116 A HA -0.270 4.049 4.320 -0.001 0.000 0.216 116 A C 2.334 179.835 177.584 -0.140 0.000 1.186 116 A CA 1.773 53.627 52.037 -0.304 0.000 0.620 116 A CB -1.210 17.689 19.000 -0.167 0.000 0.822 116 A HN 0.650 nan 8.150 nan 0.000 0.443 117 Q N -0.070 119.717 119.800 -0.021 0.000 2.061 117 Q HA -0.055 4.284 4.340 -0.001 0.000 0.204 117 Q C 1.372 177.416 176.000 0.073 0.000 0.984 117 Q CA 1.078 56.894 55.803 0.021 0.000 0.846 117 Q CB -0.442 28.320 28.738 0.040 0.000 0.902 117 Q HN 0.651 nan 8.270 nan 0.000 0.421 121 H N 0.340 119.348 119.070 -0.104 0.000 2.363 121 H HA 0.098 4.653 4.556 -0.001 0.000 0.301 121 H C 1.736 177.023 175.328 -0.068 0.000 1.074 121 H CA 2.749 58.765 56.048 -0.053 0.000 1.354 121 H CB 0.285 30.052 29.762 0.009 0.000 1.397 121 H HN 0.165 nan 8.280 nan 0.000 0.516 122 V N 0.455 120.301 119.914 -0.113 0.000 2.500 122 V HA 0.049 4.168 4.120 -0.001 0.000 0.243 122 V C 1.003 176.875 176.094 -0.370 0.000 1.039 122 V CA 0.744 62.961 62.300 -0.139 0.000 1.053 122 V CB 0.079 32.007 31.823 0.175 0.000 0.695 122 V HN 0.204 nan 8.190 nan 0.000 0.463 123 I N 1.393 121.607 120.570 -0.593 0.000 2.396 123 I HA 0.286 4.456 4.170 -0.001 0.000 0.292 123 I C -2.279 173.546 176.117 -0.486 0.000 0.999 123 I CA -1.975 58.821 61.300 -0.841 0.000 1.310 123 I CB 0.885 38.151 38.000 -1.224 0.000 1.404 123 I HN 0.060 nan 8.210 nan 0.000 0.496 124 P HA -0.016 nan 4.420 nan 0.000 0.263 124 P C -0.487 176.677 177.300 -0.227 0.000 1.175 124 P CA 0.143 63.107 63.100 -0.226 0.000 0.761 124 P CB 0.301 31.909 31.700 -0.152 0.000 0.794 125 T N -0.627 113.825 114.554 -0.170 0.000 2.940 125 T HA 0.568 4.918 4.350 -0.001 0.000 0.288 125 T C -0.776 173.866 174.700 -0.096 0.000 1.033 125 T CA -0.907 61.107 62.100 -0.144 0.000 1.033 125 T CB 1.822 70.610 68.868 -0.133 0.000 1.079 125 T HN 0.378 nan 8.240 nan 0.000 0.496 126 E N 1.067 121.221 120.200 -0.078 0.000 2.265 126 E HA 0.258 4.608 4.350 -0.001 0.000 0.262 126 E C -0.573 176.001 176.600 -0.044 0.000 0.889 126 E CA -0.702 55.667 56.400 -0.051 0.000 0.789 126 E CB 0.479 30.156 29.700 -0.039 0.000 1.221 126 E HN 0.752 nan 8.360 nan 0.000 0.414 127 N N 3.214 121.892 118.700 -0.037 0.000 2.735 127 N HA -0.237 4.502 4.740 -0.001 0.000 0.248 127 N C 0.630 176.117 175.510 -0.039 0.000 1.083 127 N CA 1.399 54.430 53.050 -0.031 0.000 0.703 127 N CB -1.202 37.271 38.487 -0.022 0.000 1.005 127 N HN 0.991 nan 8.380 nan 0.000 0.550 128 G N -2.159 106.611 108.800 -0.050 0.000 2.212 128 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.266 128 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.266 128 G C 0.218 175.072 174.900 -0.078 0.000 0.978 128 G CA 0.934 45.999 45.100 -0.059 0.000 0.632 128 G HN 0.505 nan 8.290 nan 0.000 0.537 129 T N 4.047 118.555 114.554 -0.077 0.000 2.767 129 T HA 0.555 4.905 4.350 -0.001 0.000 0.288 129 T C -2.148 172.479 174.700 -0.121 0.000 0.963 129 T CA -0.869 61.178 62.100 -0.088 0.000 1.019 129 T CB 2.369 71.202 68.868 -0.058 0.000 0.923 129 T HN 0.173 nan 8.240 nan 0.000 0.468 130 P HA 0.086 nan 4.420 nan 0.000 0.265 130 P C -0.730 176.466 177.300 -0.174 0.000 1.193 130 P CA -0.196 62.744 63.100 -0.266 0.000 0.765 130 P CB 0.454 31.918 31.700 -0.394 0.000 0.823 131 V N 5.223 125.003 119.914 -0.223 0.000 2.294 131 V HA 0.203 4.322 4.120 -0.001 0.000 0.272 131 V C 0.412 176.407 176.094 -0.166 0.000 1.027 131 V CA -0.421 61.813 62.300 -0.110 0.000 0.823 131 V CB -0.601 31.173 31.823 -0.082 0.000 1.030 131 V HN 0.338 nan 8.190 nan 0.000 0.457 132 F N 2.743 122.619 119.950 -0.123 0.000 2.471 132 F HA 0.179 4.705 4.527 -0.001 0.000 0.353 132 F C 1.692 177.491 175.800 -0.002 0.000 1.113 132 F CA 0.096 58.052 58.000 -0.074 0.000 1.262 132 F CB 0.657 39.615 39.000 -0.070 0.000 1.146 132 F HN 0.539 nan 8.300 nan 0.000 0.578 133 D N 1.408 121.896 120.400 0.147 0.000 2.149 133 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 133 D C -0.221 176.192 176.300 0.188 0.000 0.972 133 D CA 1.524 55.579 54.000 0.092 0.000 0.835 133 D CB 0.212 40.975 40.800 -0.062 0.000 0.966 133 D HN 0.374 nan 8.370 nan 0.000 0.476 134 W N 0.975 122.289 121.300 0.022 0.000 3.544 134 W HA 0.398 5.058 4.660 -0.000 0.000 0.326 134 W C -1.886 174.641 176.519 0.013 0.000 1.137 134 W CA -1.132 56.210 57.345 -0.005 0.000 1.252 134 W CB 0.399 29.786 29.460 -0.122 0.000 1.302 134 W HN -0.323 nan 8.180 nan 0.000 0.467 135 I N 7.297 127.923 120.570 0.093 0.000 2.382 135 I HA 0.291 4.461 4.170 -0.001 0.000 0.286 135 I C -0.111 175.765 176.117 -0.401 0.000 1.002 135 I CA -1.011 60.149 61.300 -0.233 0.000 1.135 135 I CB 1.256 39.092 38.000 -0.274 0.000 1.288 135 I HN 0.122 nan 8.210 nan 0.000 0.448 136 L N 7.325 128.222 121.223 -0.544 0.000 2.276 136 L HA 0.523 4.863 4.340 -0.001 0.000 0.286 136 L C -0.464 176.168 176.870 -0.398 0.000 1.061 136 L CA -0.324 54.184 54.840 -0.554 0.000 0.807 136 L CB 0.895 42.571 42.059 -0.638 0.000 1.177 136 L HN 0.437 nan 8.230 nan 0.000 0.429 137 L N 2.254 123.247 121.223 -0.384 0.000 2.354 137 L HA 0.727 5.067 4.340 -0.001 0.000 0.264 137 L C 0.414 177.176 176.870 -0.180 0.000 1.008 137 L CA -0.593 54.063 54.840 -0.306 0.000 0.819 137 L CB 2.150 43.911 42.059 -0.497 0.000 1.339 137 L HN 0.595 nan 8.230 nan 0.000 0.420 138 G N 0.504 109.234 108.800 -0.118 0.000 2.491 138 G HA2 0.659 4.618 3.960 -0.001 0.000 0.327 138 G HA3 0.659 4.618 3.960 -0.001 0.000 0.327 138 G C -1.279 173.576 174.900 -0.074 0.000 1.189 138 G CA -0.455 44.591 45.100 -0.091 0.000 0.956 138 G HN 0.282 nan 8.290 nan 0.000 0.491 139 V N 0.387 120.241 119.914 -0.100 0.000 2.524 139 V HA 0.605 4.724 4.120 -0.001 0.000 0.297 139 V C 0.845 176.824 176.094 -0.191 0.000 1.035 139 V CA -0.441 61.772 62.300 -0.146 0.000 0.867 139 V CB 1.097 32.897 31.823 -0.037 0.000 1.004 139 V HN 1.050 nan 8.190 nan 0.000 0.426 140 G N 2.642 111.233 108.800 -0.349 0.000 2.616 140 G HA2 0.476 4.436 3.960 -0.001 0.000 0.268 140 G HA3 0.476 4.436 3.960 -0.001 0.000 0.268 140 G C 1.070 175.938 174.900 -0.053 0.000 1.213 140 G CA 0.134 45.139 45.100 -0.158 0.000 0.926 140 G HN 1.014 nan 8.290 nan 0.000 0.523 141 A N -0.347 122.492 122.820 0.031 0.000 2.121 141 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 141 A C 1.759 179.324 177.584 -0.032 0.000 1.154 141 A CA 1.949 53.985 52.037 -0.002 0.000 0.679 141 A CB -0.191 18.836 19.000 0.044 0.000 0.795 141 A HN 0.636 nan 8.150 nan 0.000 0.458 142 D N -2.320 118.113 120.400 0.054 0.000 2.340 142 D HA 0.257 4.896 4.640 -0.001 0.000 0.217 142 D C 1.140 177.417 176.300 -0.039 0.000 1.081 142 D CA 0.781 54.833 54.000 0.086 0.000 0.842 142 D CB -0.526 40.412 40.800 0.230 0.000 0.934 142 D HN 0.671 nan 8.370 nan 0.000 0.511 143 G N 1.186 109.831 108.800 -0.257 0.000 2.179 143 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.260 143 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.260 143 G C 0.371 175.275 174.900 0.006 0.000 0.977 143 G CA 0.406 45.323 45.100 -0.306 0.000 0.641 143 G HN 0.846 nan 8.290 nan 0.000 0.533 144 H N 0.089 119.146 119.070 -0.022 0.000 2.679 144 H HA 0.673 5.228 4.556 -0.001 0.000 0.369 144 H C -0.329 174.928 175.328 -0.118 0.000 1.178 144 H CA 0.911 56.888 56.048 -0.118 0.000 1.419 144 H CB 1.450 30.969 29.762 -0.405 0.000 1.458 144 H HN 0.236 nan 8.280 nan 0.000 0.605 145 T N 0.392 114.861 114.554 -0.141 0.000 2.900 145 T HA 0.520 4.869 4.350 -0.001 0.000 0.303 145 T C 0.014 174.670 174.700 -0.075 0.000 1.142 145 T CA 0.738 62.764 62.100 -0.123 0.000 1.007 145 T CB 0.915 69.845 68.868 0.103 0.000 1.156 145 T HN 1.209 nan 8.240 nan 0.000 0.490 146 A N 2.684 125.467 122.820 -0.062 0.000 5.481 146 A HA -0.166 4.154 4.320 -0.001 0.000 0.318 146 A C 0.953 178.530 177.584 -0.012 0.000 1.837 146 A CA 1.516 53.542 52.037 -0.018 0.000 0.717 146 A CB -1.931 17.060 19.000 -0.016 0.000 1.349 146 A HN 1.317 nan 8.150 nan 0.000 0.388 147 S N -0.033 115.648 115.700 -0.032 0.000 2.525 147 S HA 0.527 4.997 4.470 -0.001 0.000 0.242 147 S C -0.375 174.104 174.600 -0.202 0.000 1.164 147 S CA -0.160 57.955 58.200 -0.142 0.000 1.154 147 S CB -0.373 62.929 63.200 0.171 0.000 0.875 147 S HN 0.478 nan 8.310 nan 0.000 0.482 148 L N 2.155 123.220 121.223 -0.263 0.000 2.259 148 L HA 0.535 4.875 4.340 -0.001 0.000 0.288 148 L C -0.812 175.917 176.870 -0.235 0.000 1.051 148 L CA -0.350 54.400 54.840 -0.152 0.000 0.824 148 L CB 0.303 42.313 42.059 -0.081 0.000 1.206 148 L HN 0.239 nan 8.230 nan 0.000 0.429 149 F N 3.890 123.858 119.950 0.030 0.000 2.432 149 F HA 0.489 5.015 4.527 -0.001 0.000 0.329 149 F C -1.793 174.047 175.800 0.068 0.000 1.076 149 F CA -2.544 55.472 58.000 0.027 0.000 1.018 149 F CB 0.953 39.888 39.000 -0.109 0.000 1.201 149 F HN 0.291 nan 8.300 nan 0.000 0.489 150 P HA 0.112 nan 4.420 nan 0.000 0.265 150 P C 0.662 178.071 177.300 0.182 0.000 1.193 150 P CA 0.773 64.026 63.100 0.255 0.000 0.765 150 P CB 0.649 32.526 31.700 0.296 0.000 0.823 151 G N 3.234 112.124 108.800 0.150 0.000 2.212 151 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.266 151 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.266 151 G C 0.722 175.668 174.900 0.078 0.000 0.978 151 G CA 0.362 45.523 45.100 0.102 0.000 0.632 151 G HN 0.598 nan 8.290 nan 0.000 0.537 152 Q N -0.415 119.436 119.800 0.085 0.000 2.246 152 Q HA 0.182 4.522 4.340 -0.001 0.000 0.222 152 Q C 0.211 176.211 176.000 0.000 0.000 0.851 152 Q CA 0.442 56.277 55.803 0.054 0.000 0.945 152 Q CB 0.939 29.733 28.738 0.094 0.000 1.122 152 Q HN 0.403 nan 8.270 nan 0.000 0.508 153 T N 2.063 116.580 114.554 -0.062 0.000 2.771 153 T HA 0.121 4.471 4.350 -0.001 0.000 0.291 153 T C -0.671 173.819 174.700 -0.351 0.000 0.954 153 T CA -0.335 61.601 62.100 -0.274 0.000 1.045 153 T CB 0.989 69.561 68.868 -0.493 0.000 0.917 153 T HN -0.008 nan 8.240 nan 0.000 0.484 154 D N 2.089 122.327 120.400 -0.270 0.000 2.396 154 D HA 0.160 4.800 4.640 -0.001 0.000 0.225 154 D C 0.088 176.263 176.300 -0.208 0.000 1.121 154 D CA -0.627 53.281 54.000 -0.154 0.000 0.853 154 D CB 0.361 41.127 40.800 -0.056 0.000 1.043 154 D HN 0.501 nan 8.370 nan 0.000 0.500 155 Y N 2.088 122.404 120.300 0.026 0.000 2.583 155 Y HA 0.133 4.683 4.550 -0.001 0.000 0.293 155 Y C 1.971 177.876 175.900 0.009 0.000 1.157 155 Y CA 0.507 58.618 58.100 0.017 0.000 1.315 155 Y CB 0.231 38.702 38.460 0.018 0.000 1.021 155 Y HN 0.533 nan 8.280 nan 0.000 0.536 156 A N -0.816 122.070 122.820 0.111 0.000 2.500 156 A HA 0.082 4.402 4.320 -0.001 0.000 0.267 156 A C 0.020 177.623 177.584 0.031 0.000 1.290 156 A CA -0.285 51.793 52.037 0.069 0.000 0.928 156 A CB -0.227 18.810 19.000 0.063 0.000 1.066 156 A HN 0.089 nan 8.150 nan 0.000 0.516 157 D N 0.790 121.196 120.400 0.011 0.000 2.434 157 D HA 0.327 4.966 4.640 -0.001 0.000 0.252 157 D C 1.141 177.439 176.300 -0.002 0.000 1.185 157 D CA 0.709 54.707 54.000 -0.004 0.000 0.886 157 D CB 1.260 42.047 40.800 -0.021 0.000 1.148 157 D HN 0.185 nan 8.370 nan 0.000 0.483 158 A N 4.648 127.466 122.820 -0.002 0.000 2.123 158 A HA -0.036 4.283 4.320 -0.001 0.000 0.214 158 A C 1.037 178.610 177.584 -0.018 0.000 1.152 158 A CA 0.062 52.094 52.037 -0.008 0.000 0.728 158 A CB -0.102 18.895 19.000 -0.004 0.000 0.814 158 A HN 0.534 nan 8.150 nan 0.000 0.464 159 N N -0.252 118.437 118.700 -0.018 0.000 2.399 159 N HA 0.240 4.980 4.740 -0.001 0.000 0.250 159 N C 0.701 176.184 175.510 -0.044 0.000 1.272 159 N CA -0.009 53.025 53.050 -0.027 0.000 0.928 159 N CB 0.568 39.047 38.487 -0.013 0.000 1.158 159 N HN 0.208 nan 8.380 nan 0.000 0.463 160 L N -0.691 120.488 121.223 -0.074 0.000 2.554 160 L HA 0.122 4.462 4.340 -0.001 0.000 0.225 160 L C 0.534 177.331 176.870 -0.121 0.000 1.104 160 L CA 0.252 55.020 54.840 -0.120 0.000 0.866 160 L CB -0.124 41.818 42.059 -0.194 0.000 1.047 160 L HN 0.528 nan 8.230 nan 0.000 0.468 161 S N -1.459 114.209 115.700 -0.054 0.000 2.607 161 S HA 0.706 5.176 4.470 -0.001 0.000 0.273 161 S C -1.031 173.617 174.600 0.080 0.000 1.148 161 S CA -0.731 57.501 58.200 0.054 0.000 0.833 161 S CB 2.824 66.097 63.200 0.122 0.000 1.130 161 S HN -0.168 nan 8.310 nan 0.000 0.470 162 V N 0.806 120.794 119.914 0.123 0.000 3.012 162 V HA 0.647 4.767 4.120 -0.001 0.000 0.307 162 V C -1.486 174.673 176.094 0.109 0.000 1.166 162 V CA -0.651 61.703 62.300 0.089 0.000 0.974 162 V CB 2.159 34.015 31.823 0.054 0.000 1.040 162 V HN 1.025 nan 8.190 nan 0.000 0.428 163 V N 5.710 125.676 119.914 0.086 0.000 2.406 163 V HA 0.826 4.946 4.120 -0.001 0.000 0.272 163 V C 0.573 176.713 176.094 0.077 0.000 1.043 163 V CA 0.465 62.814 62.300 0.082 0.000 0.915 163 V CB 0.779 32.640 31.823 0.063 0.000 0.988 163 V HN 1.165 nan 8.190 nan 0.000 0.466 164 A N 4.293 127.173 122.820 0.099 0.000 2.423 164 A HA 0.949 5.268 4.320 -0.001 0.000 0.304 164 A C -0.111 177.534 177.584 0.102 0.000 1.104 164 A CA -0.530 51.577 52.037 0.117 0.000 0.757 164 A CB 1.969 21.084 19.000 0.192 0.000 1.313 164 A HN 0.924 nan 8.150 nan 0.000 0.423 165 S N 0.386 116.113 115.700 0.045 0.000 2.503 165 S HA 0.491 4.961 4.470 -0.001 0.000 0.301 165 S C -0.347 174.138 174.600 -0.192 0.000 1.087 165 S CA -0.632 57.557 58.200 -0.018 0.000 1.042 165 S CB 0.924 64.103 63.200 -0.036 0.000 1.043 165 S HN 0.801 nan 8.310 nan 0.000 0.489 166 H N 3.743 122.639 119.070 -0.290 0.000 3.004 166 H HA 0.117 4.672 4.556 -0.001 0.000 0.316 166 H C -1.573 173.425 175.328 -0.551 0.000 1.014 166 H CA -0.899 54.782 56.048 -0.612 0.000 1.454 166 H CB 1.117 30.697 29.762 -0.304 0.000 1.472 166 H HN 0.474 nan 8.280 nan 0.000 0.571 167 P HA -0.090 nan 4.420 nan 0.000 0.222 167 P C 0.507 177.682 177.300 -0.207 0.000 1.147 167 P CA 1.177 63.971 63.100 -0.509 0.000 0.790 167 P CB 0.454 31.834 31.700 -0.533 0.000 0.780 168 E N -0.260 119.929 120.200 -0.020 0.000 2.132 168 E HA -0.019 4.330 4.350 -0.001 0.000 0.193 168 E C 2.110 178.763 176.600 0.089 0.000 0.951 168 E CA 1.033 57.490 56.400 0.096 0.000 0.843 168 E CB -0.175 29.626 29.700 0.169 0.000 0.807 168 E HN 0.245 nan 8.360 nan 0.000 0.467 169 S N -0.512 115.274 115.700 0.144 0.000 2.478 169 S HA 0.164 4.634 4.470 -0.001 0.000 0.222 169 S C 1.781 176.372 174.600 -0.015 0.000 1.008 169 S CA 0.484 58.670 58.200 -0.022 0.000 0.928 169 S CB 0.503 63.600 63.200 -0.171 0.000 0.781 169 S HN 0.378 nan 8.310 nan 0.000 0.518 170 G N 1.082 109.885 108.800 0.005 0.000 2.184 170 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.264 170 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.264 170 G C -0.087 174.808 174.900 -0.008 0.000 0.975 170 G CA 0.399 45.489 45.100 -0.016 0.000 0.642 170 G HN 0.794 nan 8.290 nan 0.000 0.536 171 Q N 0.165 119.963 119.800 -0.004 0.000 2.330 171 Q HA 0.444 4.784 4.340 -0.001 0.000 0.279 171 Q C 0.595 176.613 176.000 0.030 0.000 1.024 171 Q CA -0.237 55.566 55.803 0.000 0.000 0.900 171 Q CB 0.221 28.945 28.738 -0.024 0.000 1.221 171 Q HN 0.475 nan 8.270 nan 0.000 0.396 172 L N 4.162 125.400 121.223 0.025 0.000 2.371 172 L HA 0.397 4.736 4.340 -0.001 0.000 0.272 172 L C -0.089 176.815 176.870 0.057 0.000 1.124 172 L CA -0.166 54.698 54.840 0.040 0.000 0.816 172 L CB 0.914 42.989 42.059 0.026 0.000 1.129 172 L HN 0.668 nan 8.230 nan 0.000 0.448 173 R N 1.358 121.909 120.500 0.086 0.000 2.795 173 R HA 0.608 4.948 4.340 -0.001 0.000 0.275 173 R C -1.334 175.019 176.300 0.087 0.000 0.981 173 R CA -0.652 55.503 56.100 0.093 0.000 0.917 173 R CB 2.386 32.779 30.300 0.154 0.000 1.202 173 R HN 0.243 nan 8.270 nan 0.000 0.469 174 V N 1.221 121.172 119.914 0.061 0.000 2.394 174 V HA 0.558 4.678 4.120 -0.001 0.000 0.282 174 V C -0.372 175.784 176.094 0.104 0.000 1.031 174 V CA -0.286 62.064 62.300 0.083 0.000 0.881 174 V CB 1.563 33.408 31.823 0.038 0.000 0.982 174 V HN 0.729 nan 8.190 nan 0.000 0.451 175 S N 4.331 120.138 115.700 0.178 0.000 2.542 175 S HA 0.553 5.022 4.470 -0.001 0.000 0.293 175 S C -0.378 174.402 174.600 0.299 0.000 1.089 175 S CA -0.887 57.428 58.200 0.192 0.000 0.961 175 S CB 1.300 64.573 63.200 0.121 0.000 1.062 175 S HN 0.695 nan 8.310 nan 0.000 0.483 176 K N 1.973 122.553 120.400 0.299 0.000 2.469 176 K HA 0.130 4.450 4.320 -0.001 0.000 0.274 176 K C 0.606 177.245 176.600 0.066 0.000 0.983 176 K CA 0.258 56.648 56.287 0.173 0.000 0.974 176 K CB 0.182 32.719 32.500 0.061 0.000 0.913 176 K HN 0.771 nan 8.250 nan 0.000 0.493 177 T N -1.350 113.214 114.554 0.016 0.000 2.874 177 T HA 0.287 4.636 4.350 -0.001 0.000 0.281 177 T C 1.371 176.058 174.700 -0.022 0.000 0.994 177 T CA -0.418 61.675 62.100 -0.012 0.000 1.015 177 T CB 1.504 70.360 68.868 -0.021 0.000 1.028 177 T HN 0.544 nan 8.240 nan 0.000 0.523 178 A N 0.711 123.516 122.820 -0.025 0.000 1.948 178 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 178 A C 2.328 179.918 177.584 0.011 0.000 1.177 178 A CA 2.123 54.171 52.037 0.018 0.000 0.636 178 A CB -1.046 18.008 19.000 0.090 0.000 0.815 178 A HN 0.990 nan 8.150 nan 0.000 0.449 179 K N -0.401 119.999 120.400 0.001 0.000 2.089 179 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 179 K C 1.798 178.386 176.600 -0.019 0.000 1.048 179 K CA 1.982 58.265 56.287 -0.007 0.000 0.926 179 K CB -0.304 32.187 32.500 -0.016 0.000 0.714 179 K HN 0.302 nan 8.250 nan 0.000 0.448 180 V N 1.048 120.942 119.914 -0.033 0.000 2.379 180 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 180 V C 2.242 178.312 176.094 -0.040 0.000 1.044 180 V CA 1.182 63.460 62.300 -0.036 0.000 1.036 180 V CB -0.366 31.418 31.823 -0.065 0.000 0.664 180 V HN 0.228 nan 8.190 nan 0.000 0.453 181 L N -0.171 121.015 121.223 -0.062 0.000 2.042 181 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 181 L C 2.545 179.397 176.870 -0.029 0.000 1.076 181 L CA 1.871 56.668 54.840 -0.072 0.000 0.749 181 L CB -0.981 41.039 42.059 -0.065 0.000 0.893 181 L HN 0.367 nan 8.230 nan 0.000 0.432 182 Q N -1.357 118.433 119.800 -0.018 0.000 2.167 182 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 182 Q C 2.175 178.179 176.000 0.008 0.000 0.970 182 Q CA 1.330 57.123 55.803 -0.016 0.000 0.855 182 Q CB -0.268 28.450 28.738 -0.034 0.000 0.911 182 Q HN 0.560 nan 8.270 nan 0.000 0.438 183 A N 0.707 123.533 122.820 0.009 0.000 2.167 183 A HA 0.253 4.572 4.320 -0.001 0.000 0.214 183 A C 1.041 178.649 177.584 0.041 0.000 1.151 183 A CA 0.479 52.526 52.037 0.018 0.000 0.735 183 A CB -0.208 18.794 19.000 0.004 0.000 0.802 183 A HN 0.313 nan 8.150 nan 0.000 0.467 184 A N -0.255 122.599 122.820 0.058 0.000 2.351 184 A HA 0.435 4.754 4.320 -0.001 0.000 0.257 184 A C 1.020 178.657 177.584 0.089 0.000 1.087 184 A CA -0.067 52.030 52.037 0.099 0.000 0.798 184 A CB 0.289 19.352 19.000 0.105 0.000 1.033 184 A HN 0.389 nan 8.150 nan 0.000 0.488 185 K N -0.275 120.186 120.400 0.102 0.000 2.148 185 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 185 K C 0.847 177.509 176.600 0.103 0.000 1.050 185 K CA 1.391 57.732 56.287 0.090 0.000 0.942 185 K CB 0.064 32.617 32.500 0.088 0.000 0.724 185 K HN 0.634 nan 8.250 nan 0.000 0.446 186 R N 0.869 121.452 120.500 0.138 0.000 2.523 186 R HA 0.243 4.582 4.340 -0.001 0.000 0.278 186 R C -1.744 174.686 176.300 0.217 0.000 1.150 186 R CA -0.429 55.767 56.100 0.160 0.000 0.987 186 R CB 0.907 31.281 30.300 0.124 0.000 1.232 186 R HN 0.122 nan 8.270 nan 0.000 0.424 187 I N 0.298 120.936 120.570 0.113 0.000 2.569 187 I HA 0.650 4.820 4.170 -0.001 0.000 0.296 187 I C -1.159 174.907 176.117 -0.084 0.000 1.028 187 I CA -0.676 60.603 61.300 -0.035 0.000 1.082 187 I CB 2.701 40.567 38.000 -0.223 0.000 1.264 187 I HN 0.438 nan 8.210 nan 0.000 0.429 188 S N 4.724 120.315 115.700 -0.183 0.000 2.779 188 S HA 0.468 4.937 4.470 -0.001 0.000 0.293 188 S C -1.087 173.310 174.600 -0.339 0.000 1.150 188 S CA -0.390 57.760 58.200 -0.084 0.000 1.057 188 S CB 0.651 63.981 63.200 0.216 0.000 1.021 188 S HN 0.505 nan 8.310 nan 0.000 0.485 189 Y N 2.767 122.878 120.300 -0.315 0.000 2.436 189 Y HA 0.331 4.880 4.550 -0.001 0.000 0.343 189 Y C 0.277 176.089 175.900 -0.148 0.000 1.008 189 Y CA -0.595 57.254 58.100 -0.419 0.000 1.241 189 Y CB 0.221 38.065 38.460 -1.027 0.000 1.153 189 Y HN 0.472 nan 8.280 nan 0.000 0.521 190 L N 5.445 126.669 121.223 0.002 0.000 2.264 190 L HA 0.473 4.813 4.340 -0.001 0.000 0.287 190 L C -0.877 176.030 176.870 0.061 0.000 1.039 190 L CA -0.746 54.104 54.840 0.017 0.000 0.829 190 L CB 0.497 42.467 42.059 -0.147 0.000 1.211 190 L HN 0.326 nan 8.230 nan 0.000 0.427 191 V N 5.040 125.049 119.914 0.158 0.000 2.340 191 V HA 0.408 4.527 4.120 -0.001 0.000 0.277 191 V C -0.327 175.844 176.094 0.129 0.000 1.017 191 V CA -0.363 62.027 62.300 0.150 0.000 0.820 191 V CB 1.700 33.675 31.823 0.254 0.000 1.028 191 V HN 0.410 nan 8.190 nan 0.000 0.436 192 L N 3.438 124.703 121.223 0.070 0.000 2.362 192 L HA 1.034 5.373 4.340 -0.001 0.000 0.271 192 L C 0.463 177.356 176.870 0.038 0.000 1.002 192 L CA 0.374 55.248 54.840 0.056 0.000 0.818 192 L CB 1.598 43.671 42.059 0.024 0.000 1.298 192 L HN 0.892 nan 8.230 nan 0.000 0.420 193 G N 1.393 110.217 108.800 0.040 0.000 2.663 193 G HA2 0.225 4.185 3.960 -0.001 0.000 0.686 193 G HA3 0.225 4.185 3.960 -0.001 0.000 0.686 193 G C 0.527 175.444 174.900 0.028 0.000 1.246 193 G CA -0.052 45.065 45.100 0.028 0.000 0.795 193 G HN 1.016 nan 8.290 nan 0.000 0.627 194 A N 0.108 122.941 122.820 0.022 0.000 1.978 194 A HA 0.226 4.546 4.320 -0.001 0.000 0.220 194 A C 2.832 180.427 177.584 0.019 0.000 1.170 194 A CA 2.679 54.728 52.037 0.019 0.000 0.636 194 A CB -0.781 18.229 19.000 0.016 0.000 0.810 194 A HN 2.447 nan 8.150 nan 0.000 0.448 195 G N -1.092 107.720 108.800 0.019 0.000 2.498 195 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.219 195 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.219 195 G C 1.377 176.287 174.900 0.018 0.000 1.119 195 G CA 0.853 45.964 45.100 0.019 0.000 0.766 195 G HN 0.407 nan 8.290 nan 0.000 0.552 196 K N 0.213 120.626 120.400 0.020 0.000 2.358 196 K HA 0.375 4.694 4.320 -0.001 0.000 0.200 196 K C 2.390 179.000 176.600 0.017 0.000 1.030 196 K CA 0.534 56.833 56.287 0.019 0.000 1.097 196 K CB 0.543 33.065 32.500 0.036 0.000 0.862 196 K HN 0.200 nan 8.250 nan 0.000 0.534 197 A N 1.611 124.440 122.820 0.015 0.000 1.940 197 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 197 A C 2.176 179.763 177.584 0.004 0.000 1.176 197 A CA 1.793 53.835 52.037 0.008 0.000 0.631 197 A CB -0.254 18.750 19.000 0.008 0.000 0.814 197 A HN 0.420 nan 8.150 nan 0.000 0.446 198 E N -0.568 119.638 120.200 0.009 0.000 2.028 198 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 198 E C 1.922 178.530 176.600 0.015 0.000 0.988 198 E CA 1.127 57.536 56.400 0.015 0.000 0.799 198 E CB -0.203 29.511 29.700 0.022 0.000 0.755 198 E HN 0.598 nan 8.360 nan 0.000 0.447 199 I N 0.305 120.869 120.570 -0.010 0.000 2.394 199 I HA -0.223 3.946 4.170 -0.001 0.000 0.251 199 I C 2.070 178.170 176.117 -0.028 0.000 1.136 199 I CA 0.591 61.862 61.300 -0.048 0.000 1.425 199 I CB 0.146 38.049 38.000 -0.161 0.000 1.079 199 I HN 0.043 nan 8.210 nan 0.000 0.425 200 V N 0.796 120.699 119.914 -0.018 0.000 2.287 200 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 200 V C 2.432 178.508 176.094 -0.030 0.000 1.053 200 V CA 2.398 64.674 62.300 -0.039 0.000 1.027 200 V CB -0.707 31.102 31.823 -0.023 0.000 0.646 200 V HN 0.537 nan 8.190 nan 0.000 0.447 201 E N -0.445 119.753 120.200 -0.005 0.000 2.077 201 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 201 E C 2.282 178.914 176.600 0.053 0.000 0.989 201 E CA 1.533 57.946 56.400 0.022 0.000 0.800 201 E CB -0.059 29.650 29.700 0.016 0.000 0.746 201 E HN 0.690 nan 8.360 nan 0.000 0.452 202 Q N 0.179 120.017 119.800 0.063 0.000 2.020 202 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 202 Q C 2.414 178.468 176.000 0.089 0.000 0.982 202 Q CA 1.716 57.580 55.803 0.102 0.000 0.838 202 Q CB -0.155 28.704 28.738 0.203 0.000 0.899 202 Q HN 0.408 nan 8.270 nan 0.000 0.423 203 I N -0.194 120.421 120.570 0.075 0.000 2.226 203 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 203 I C 2.349 178.417 176.117 -0.081 0.000 1.100 203 I CA 1.317 62.618 61.300 0.002 0.000 1.374 203 I CB -0.309 37.634 38.000 -0.095 0.000 1.057 203 I HN 0.264 nan 8.210 nan 0.000 0.413 204 H N 0.812 119.773 119.070 -0.181 0.000 2.421 204 H HA -0.142 4.413 4.556 -0.001 0.000 0.298 204 H C 2.181 177.443 175.328 -0.111 0.000 1.087 204 H CA 2.098 58.039 56.048 -0.177 0.000 1.330 204 H CB 0.090 29.756 29.762 -0.160 0.000 1.388 204 H HN 0.390 nan 8.280 nan 0.000 0.526 205 T N -4.016 110.506 114.554 -0.053 0.000 3.023 205 T HA 0.178 4.527 4.350 -0.001 0.000 0.253 205 T C 0.361 175.021 174.700 -0.067 0.000 1.038 205 T CA 0.045 62.102 62.100 -0.073 0.000 0.962 205 T CB 0.226 69.093 68.868 -0.003 0.000 1.018 205 T HN 0.092 nan 8.240 nan 0.000 0.521 206 T N 3.963 118.486 114.554 -0.052 0.000 2.792 206 T HA 0.554 4.903 4.350 -0.001 0.000 0.280 206 T C -2.918 171.753 174.700 -0.049 0.000 0.990 206 T CA -1.387 60.689 62.100 -0.040 0.000 0.960 206 T CB 1.582 70.438 68.868 -0.020 0.000 0.939 206 T HN -0.026 nan 8.240 nan 0.000 0.439 207 P HA 0.104 nan 4.420 nan 0.000 0.263 207 P C 0.644 177.922 177.300 -0.036 0.000 1.175 207 P CA -0.050 63.024 63.100 -0.044 0.000 0.761 207 P CB 0.372 32.048 31.700 -0.040 0.000 0.794 208 A N 3.768 126.575 122.820 -0.021 0.000 1.978 208 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 208 A C 1.814 179.373 177.584 -0.042 0.000 1.170 208 A CA 1.608 53.639 52.037 -0.010 0.000 0.636 208 A CB -0.844 18.174 19.000 0.029 0.000 0.810 208 A HN 0.518 nan 8.150 nan 0.000 0.448 209 E N 0.086 120.261 120.200 -0.042 0.000 2.204 209 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 209 E C 1.805 178.369 176.600 -0.059 0.000 0.990 209 E CA 1.352 57.721 56.400 -0.051 0.000 0.821 209 E CB -0.250 29.428 29.700 -0.037 0.000 0.750 209 E HN 0.788 nan 8.360 nan 0.000 0.477 210 Q N -0.398 119.364 119.800 -0.063 0.000 2.360 210 Q HA 0.223 4.562 4.340 -0.001 0.000 0.202 210 Q C -0.230 175.698 176.000 -0.119 0.000 0.915 210 Q CA 0.024 55.783 55.803 -0.073 0.000 0.943 210 Q CB 0.464 29.167 28.738 -0.058 0.000 1.064 210 Q HN 0.194 nan 8.270 nan 0.000 0.511 211 L N 1.112 122.243 121.223 -0.154 0.000 2.342 211 L HA 0.368 4.707 4.340 -0.001 0.000 0.271 211 L C -1.861 174.834 176.870 -0.292 0.000 1.008 211 L CA -2.008 52.644 54.840 -0.314 0.000 0.818 211 L CB 1.925 43.795 42.059 -0.315 0.000 1.296 211 L HN -0.149 nan 8.230 nan 0.000 0.427 212 P HA 0.020 nan 4.420 nan 0.000 0.257 212 P C -0.696 176.633 177.300 0.048 0.000 1.281 212 P CA 0.219 63.229 63.100 -0.151 0.000 0.826 212 P CB 0.075 31.710 31.700 -0.107 0.000 1.237 213 Y N 0.672 121.035 120.300 0.106 0.000 2.383 213 Y HA 0.279 4.829 4.550 -0.001 0.000 0.344 213 Y C -1.198 174.796 175.900 0.156 0.000 0.986 213 Y CA -3.281 54.893 58.100 0.124 0.000 1.175 213 Y CB -0.154 38.361 38.460 0.092 0.000 1.152 213 Y HN -0.076 nan 8.280 nan 0.000 0.511 214 P HA -0.249 nan 4.420 nan 0.000 0.216 214 P C 1.295 178.758 177.300 0.272 0.000 1.153 214 P CA 2.507 65.826 63.100 0.365 0.000 0.858 214 P CB 0.298 32.156 31.700 0.263 0.000 0.789 215 A N -0.278 122.646 122.820 0.174 0.000 2.019 215 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 215 A C 2.264 179.894 177.584 0.077 0.000 1.164 215 A CA 1.940 53.957 52.037 -0.034 0.000 0.644 215 A CB -1.459 17.402 19.000 -0.231 0.000 0.805 215 A HN 0.221 nan 8.150 nan 0.000 0.449 216 A N -0.584 122.372 122.820 0.228 0.000 2.016 216 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 216 A C 2.029 179.740 177.584 0.213 0.000 1.162 216 A CA 1.450 53.631 52.037 0.239 0.000 0.662 216 A CB -0.177 18.959 19.000 0.227 0.000 0.812 216 A HN 0.520 nan 8.150 nan 0.000 0.450 217 K N -0.947 119.559 120.400 0.177 0.000 2.334 217 K HA 0.305 4.624 4.320 -0.001 0.000 0.195 217 K C -0.293 176.387 176.600 0.134 0.000 1.045 217 K CA 0.208 56.546 56.287 0.085 0.000 1.004 217 K CB 0.345 32.745 32.500 -0.166 0.000 0.837 217 K HN 0.386 nan 8.250 nan 0.000 0.510 218 I N 3.268 123.972 120.570 0.223 0.000 2.315 218 I HA 0.125 4.295 4.170 -0.001 0.000 0.291 218 I C -0.129 176.139 176.117 0.252 0.000 1.006 218 I CA -0.630 60.773 61.300 0.170 0.000 1.265 218 I CB 0.716 38.865 38.000 0.248 0.000 1.387 218 I HN 0.193 nan 8.210 nan 0.000 0.475 219 H N 2.801 121.981 119.070 0.184 0.000 2.946 219 H HA 0.353 4.909 4.556 -0.001 0.000 0.365 219 H C -0.887 174.505 175.328 0.106 0.000 1.197 219 H CA -1.016 55.135 56.048 0.172 0.000 1.131 219 H CB 1.463 31.335 29.762 0.183 0.000 1.849 219 H HN 0.398 nan 8.280 nan 0.000 0.555 220 S N 0.542 116.366 115.700 0.207 0.000 2.516 220 S HA 0.003 4.473 4.470 -0.001 0.000 0.282 220 S C 0.796 175.510 174.600 0.191 0.000 1.286 220 S CA 0.209 58.488 58.200 0.132 0.000 1.066 220 S CB 0.261 63.531 63.200 0.117 0.000 0.884 220 S HN 0.632 nan 8.310 nan 0.000 0.491 221 T N 4.501 119.121 114.554 0.111 0.000 2.708 221 T HA -0.059 4.290 4.350 -0.001 0.000 0.266 221 T C 1.411 176.186 174.700 0.126 0.000 1.037 221 T CA 1.822 63.997 62.100 0.126 0.000 1.146 221 T CB -0.142 68.761 68.868 0.059 0.000 0.865 221 T HN 0.623 nan 8.240 nan 0.000 0.435 222 S N -0.651 115.104 115.700 0.092 0.000 2.733 222 S HA 0.427 4.896 4.470 -0.001 0.000 0.247 222 S C 0.931 175.573 174.600 0.069 0.000 1.043 222 S CA -0.242 58.001 58.200 0.072 0.000 1.066 222 S CB 1.026 64.256 63.200 0.050 0.000 1.045 222 S HN 0.554 nan 8.310 nan 0.000 0.586 223 G N 0.957 109.806 108.800 0.082 0.000 3.039 223 G HA2 0.604 4.563 3.960 -0.001 0.000 0.159 223 G HA3 0.604 4.563 3.960 -0.001 0.000 0.159 223 G C -0.926 174.030 174.900 0.093 0.000 1.284 223 G CA -0.390 44.757 45.100 0.078 0.000 0.996 223 G HN 0.131 nan 8.290 nan 0.000 0.592 224 V N 0.527 120.497 119.914 0.093 0.000 2.427 224 V HA 0.520 4.639 4.120 -0.001 0.000 0.286 224 V C -0.183 175.982 176.094 0.118 0.000 1.034 224 V CA -0.346 62.014 62.300 0.100 0.000 0.893 224 V CB 1.352 33.225 31.823 0.084 0.000 0.982 224 V HN 0.624 nan 8.190 nan 0.000 0.452 225 T N 5.271 119.907 114.554 0.137 0.000 2.779 225 T HA 0.514 4.863 4.350 -0.001 0.000 0.280 225 T C -0.512 174.276 174.700 0.146 0.000 0.987 225 T CA -0.574 61.613 62.100 0.144 0.000 0.966 225 T CB 0.990 70.003 68.868 0.241 0.000 0.933 225 T HN 0.735 nan 8.240 nan 0.000 0.442 226 E N 1.658 121.917 120.200 0.099 0.000 2.256 226 E HA 0.423 4.772 4.350 -0.001 0.000 0.267 226 E C -1.320 175.321 176.600 0.069 0.000 0.892 226 E CA -0.865 55.630 56.400 0.158 0.000 0.775 226 E CB 2.066 31.956 29.700 0.317 0.000 1.207 226 E HN 0.523 nan 8.360 nan 0.000 0.420 227 W N 1.743 123.110 121.300 0.111 0.000 2.475 227 W HA 0.315 4.974 4.660 -0.001 0.000 0.320 227 W C -1.074 175.562 176.519 0.195 0.000 1.022 227 W CA -0.494 56.959 57.345 0.179 0.000 1.240 227 W CB 0.848 30.310 29.460 0.003 0.000 1.328 227 W HN 0.452 nan 8.180 nan 0.000 0.439 228 Y N 4.500 124.992 120.300 0.320 0.000 2.385 228 Y HA 0.521 5.070 4.550 -0.001 0.000 0.341 228 Y C 0.222 176.298 175.900 0.294 0.000 0.965 228 Y CA -0.693 57.602 58.100 0.325 0.000 1.180 228 Y CB 0.573 39.167 38.460 0.223 0.000 1.139 228 Y HN 0.083 nan 8.280 nan 0.000 0.502 229 L N 3.767 125.232 121.223 0.402 0.000 2.333 229 L HA 0.533 4.873 4.340 -0.001 0.000 0.269 229 L C -0.473 176.575 176.870 0.295 0.000 1.010 229 L CA -1.301 53.713 54.840 0.291 0.000 0.818 229 L CB 1.812 43.994 42.059 0.205 0.000 1.306 229 L HN 0.514 nan 8.230 nan 0.000 0.430 230 D N -0.772 119.750 120.400 0.203 0.000 2.437 230 D HA 0.147 4.787 4.640 -0.001 0.000 0.259 230 D C 0.936 177.307 176.300 0.118 0.000 1.118 230 D CA -0.412 53.695 54.000 0.178 0.000 1.017 230 D CB 1.016 41.889 40.800 0.122 0.000 1.120 230 D HN 0.509 nan 8.370 nan 0.000 0.541 231 S N -0.514 115.242 115.700 0.093 0.000 2.399 231 S HA -0.203 4.267 4.470 -0.001 0.000 0.231 231 S C 1.108 175.731 174.600 0.038 0.000 1.022 231 S CA 1.034 59.266 58.200 0.054 0.000 0.983 231 S CB -0.427 62.798 63.200 0.042 0.000 0.803 231 S HN 0.429 nan 8.310 nan 0.000 0.480 232 D N 2.659 123.084 120.400 0.043 0.000 2.104 232 D HA 0.013 4.653 4.640 -0.001 0.000 0.194 232 D C 2.312 178.630 176.300 0.030 0.000 0.994 232 D CA 1.638 55.657 54.000 0.032 0.000 0.830 232 D CB -0.803 40.016 40.800 0.031 0.000 0.959 232 D HN 0.560 nan 8.370 nan 0.000 0.452 233 A N 0.634 123.481 122.820 0.045 0.000 1.972 233 A HA 0.001 4.321 4.320 -0.001 0.000 0.219 233 A C 2.112 179.710 177.584 0.024 0.000 1.169 233 A CA 1.880 53.945 52.037 0.046 0.000 0.635 233 A CB -0.398 18.649 19.000 0.079 0.000 0.810 233 A HN 0.231 nan 8.150 nan 0.000 0.446 234 A N -0.862 121.968 122.820 0.017 0.000 2.251 234 A HA 0.534 4.853 4.320 -0.001 0.000 0.209 234 A C 2.042 179.601 177.584 -0.041 0.000 1.187 234 A CA 0.989 53.009 52.037 -0.028 0.000 0.823 234 A CB -0.582 18.405 19.000 -0.022 0.000 0.846 234 A HN 0.857 nan 8.150 nan 0.000 0.486 235 A N 0.574 123.384 122.820 -0.017 0.000 2.070 235 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 235 A C 1.943 179.514 177.584 -0.023 0.000 1.159 235 A CA 1.616 53.645 52.037 -0.015 0.000 0.656 235 A CB -0.266 18.733 19.000 -0.002 0.000 0.800 235 A HN 0.506 nan 8.150 nan 0.000 0.453 236 K N -0.674 119.709 120.400 -0.029 0.000 2.400 236 K HA 0.180 4.499 4.320 -0.001 0.000 0.194 236 K C 1.361 177.934 176.600 -0.044 0.000 1.033 236 K CA 1.050 57.321 56.287 -0.027 0.000 1.021 236 K CB 0.020 32.512 32.500 -0.014 0.000 0.808 236 K HN 0.814 nan 8.250 nan 0.000 0.505 237 I N -4.449 116.068 120.570 -0.089 0.000 4.323 237 I HA 0.331 4.501 4.170 -0.001 0.000 0.328 237 I C 0.540 176.579 176.117 -0.129 0.000 1.310 237 I CA -0.504 60.711 61.300 -0.141 0.000 1.186 237 I CB 0.747 38.529 38.000 -0.363 0.000 1.130 237 I HN -0.184 nan 8.210 nan 0.000 0.411 238 A N 0.000 122.760 122.820 -0.099 0.000 2.254 238 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 238 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 238 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486