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 3dul_1_B DATA FIRST_RESID 6 DATA SEQUENCE TWTAVDQYVS DVLIPKDSTL EEVLQVNAAA NLPAHDVSPT QGKFLQLLVQ DATA SEQUENCE IQGARNILEI GTLGGYSTIW LARGLSSGGR VVTLEASEKH ADIARSNIER DATA SEQUENCE ANLNDRVEVR TGLALDSLQQ IENEKYEPFD FIFIDADKQN NPAYFEWALK DATA SEQUENCE LSRPGTVIIG DNVVREGEVI XXXXXXXXXX XIRRFYELIA AEPRVSATAL DATA SEQUENCE QTVGSKGYDG FIXAVVK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.657 174.700 -0.071 0.000 1.109 6 T CA 0.000 62.050 62.100 -0.083 0.000 1.349 6 T CB 0.000 68.785 68.868 -0.139 0.000 0.612 7 W N 1.614 122.961 121.300 0.079 0.000 2.436 7 W HA -0.070 4.591 4.660 0.001 0.000 0.284 7 W C 2.348 178.981 176.519 0.191 0.000 1.225 7 W CA 1.127 58.542 57.345 0.116 0.000 1.271 7 W CB -0.102 29.416 29.460 0.096 0.000 1.114 7 W HN 0.236 nan 8.180 nan 0.000 0.559 8 T N 0.019 114.833 114.554 0.434 0.000 2.746 8 T HA -0.202 4.148 4.350 0.001 0.000 0.267 8 T C 1.974 176.771 174.700 0.161 0.000 1.039 8 T CA 1.661 63.942 62.100 0.302 0.000 1.142 8 T CB -0.719 68.281 68.868 0.219 0.000 0.866 8 T HN 0.186 nan 8.240 nan 0.000 0.444 9 A N 1.042 123.938 122.820 0.127 0.000 1.902 9 A HA -0.060 4.260 4.320 0.001 0.000 0.217 9 A C 2.591 180.247 177.584 0.121 0.000 1.181 9 A CA 1.428 53.514 52.037 0.082 0.000 0.623 9 A CB -1.049 17.967 19.000 0.027 0.000 0.818 9 A HN 0.354 nan 8.150 nan 0.000 0.443 10 V N 0.704 120.697 119.914 0.132 0.000 2.343 10 V HA -0.232 3.888 4.120 0.001 0.000 0.247 10 V C 2.043 178.309 176.094 0.287 0.000 1.051 10 V CA 2.280 64.689 62.300 0.181 0.000 1.036 10 V CB -0.772 31.132 31.823 0.135 0.000 0.654 10 V HN 0.507 nan 8.190 nan 0.000 0.451 11 D N -0.552 120.025 120.400 0.296 0.000 2.224 11 D HA -0.132 4.508 4.640 0.001 0.000 0.205 11 D C 2.296 178.666 176.300 0.117 0.000 0.965 11 D CA 0.891 55.027 54.000 0.226 0.000 0.852 11 D CB -0.113 40.834 40.800 0.246 0.000 0.947 11 D HN 0.533 nan 8.370 nan 0.000 0.494 12 Q N -0.740 119.117 119.800 0.096 0.000 2.187 12 Q HA -0.126 4.214 4.340 0.001 0.000 0.199 12 Q C 1.844 177.895 176.000 0.083 0.000 0.957 12 Q CA 0.560 56.392 55.803 0.048 0.000 0.857 12 Q CB -0.058 28.697 28.738 0.028 0.000 0.929 12 Q HN 0.368 nan 8.270 nan 0.000 0.453 13 Y N 0.717 121.038 120.300 0.035 0.000 2.200 13 Y HA -0.211 4.339 4.550 0.001 0.000 0.290 13 Y C 1.973 177.899 175.900 0.045 0.000 1.137 13 Y CA 1.086 59.206 58.100 0.035 0.000 1.163 13 Y CB -0.270 38.210 38.460 0.032 0.000 0.988 13 Y HN -0.178 nan 8.280 nan 0.000 0.518 14 V N -0.445 119.466 119.914 -0.004 0.000 2.332 14 V HA -0.305 3.815 4.120 0.001 0.000 0.248 14 V C 2.685 178.722 176.094 -0.096 0.000 1.055 14 V CA 2.155 64.416 62.300 -0.064 0.000 1.038 14 V CB -1.152 30.728 31.823 0.095 0.000 0.651 14 V HN 0.549 nan 8.190 nan 0.000 0.450 15 S N -0.358 115.316 115.700 -0.042 0.000 2.382 15 S HA -0.238 4.232 4.470 0.001 0.000 0.228 15 S C 1.713 176.281 174.600 -0.055 0.000 1.027 15 S CA 1.873 60.054 58.200 -0.031 0.000 0.991 15 S CB -0.429 62.763 63.200 -0.013 0.000 0.823 15 S HN 0.651 nan 8.310 nan 0.000 0.469 16 D N 0.573 120.909 120.400 -0.106 0.000 2.144 16 D HA -0.066 4.574 4.640 0.001 0.000 0.200 16 D C 2.082 178.288 176.300 -0.157 0.000 0.978 16 D CA 1.517 55.449 54.000 -0.113 0.000 0.833 16 D CB -0.369 40.359 40.800 -0.120 0.000 0.961 16 D HN 0.513 nan 8.370 nan 0.000 0.470 17 V N -1.497 118.252 119.914 -0.276 0.000 2.500 17 V HA 0.009 4.129 4.120 0.001 0.000 0.243 17 V C 2.270 178.304 176.094 -0.099 0.000 1.039 17 V CA 0.660 62.828 62.300 -0.219 0.000 1.053 17 V CB -0.726 30.898 31.823 -0.333 0.000 0.695 17 V HN 0.074 nan 8.190 nan 0.000 0.463 18 L N 0.066 121.242 121.223 -0.079 0.000 2.093 18 L HA 0.182 4.522 4.340 0.001 0.000 0.208 18 L C 1.076 177.951 176.870 0.008 0.000 1.085 18 L CA 1.264 56.091 54.840 -0.022 0.000 0.755 18 L CB -0.084 41.970 42.059 -0.009 0.000 0.904 18 L HN 0.273 nan 8.230 nan 0.000 0.435 19 I N 0.679 121.258 120.570 0.016 0.000 2.328 19 I HA 0.231 4.401 4.170 0.001 0.000 0.287 19 I C -2.151 174.009 176.117 0.072 0.000 1.012 19 I CA -2.036 59.307 61.300 0.073 0.000 1.195 19 I CB 1.217 39.279 38.000 0.104 0.000 1.350 19 I HN -0.201 nan 8.210 nan 0.000 0.464 20 P HA 0.052 nan 4.420 nan 0.000 0.264 20 P C -0.736 176.598 177.300 0.057 0.000 1.193 20 P CA -0.239 62.890 63.100 0.049 0.000 0.763 20 P CB 0.350 32.074 31.700 0.039 0.000 0.810 21 K N 2.358 122.781 120.400 0.039 0.000 2.472 21 K HA 0.040 4.360 4.320 0.001 0.000 0.280 21 K C -0.037 176.575 176.600 0.019 0.000 1.028 21 K CA 0.493 56.803 56.287 0.039 0.000 1.045 21 K CB 0.023 32.539 32.500 0.027 0.000 0.902 21 K HN 0.441 nan 8.250 nan 0.000 0.478 22 D N 1.412 121.821 120.400 0.013 0.000 2.440 22 D HA 0.057 4.697 4.640 0.001 0.000 0.239 22 D C 0.955 177.239 176.300 -0.027 0.000 1.084 22 D CA -0.397 53.583 54.000 -0.033 0.000 0.843 22 D CB 1.150 41.889 40.800 -0.102 0.000 1.097 22 D HN 0.398 nan 8.370 nan 0.000 0.531 23 S N 1.852 117.535 115.700 -0.027 0.000 2.374 23 S HA -0.240 4.230 4.470 0.001 0.000 0.227 23 S C 1.680 176.264 174.600 -0.027 0.000 1.037 23 S CA 1.592 59.780 58.200 -0.019 0.000 1.024 23 S CB -0.596 62.592 63.200 -0.020 0.000 0.861 23 S HN 0.522 nan 8.310 nan 0.000 0.456 24 T N 3.206 117.726 114.554 -0.056 0.000 2.622 24 T HA 0.053 4.403 4.350 0.001 0.000 0.266 24 T C 1.765 176.430 174.700 -0.059 0.000 1.047 24 T CA 1.633 63.691 62.100 -0.070 0.000 1.159 24 T CB -0.625 68.175 68.868 -0.115 0.000 0.863 24 T HN 0.319 nan 8.240 nan 0.000 0.422 25 L N 0.741 121.913 121.223 -0.085 0.000 2.201 25 L HA -0.071 4.270 4.340 0.001 0.000 0.212 25 L C 2.752 179.673 176.870 0.084 0.000 1.105 25 L CA 1.149 55.979 54.840 -0.017 0.000 0.775 25 L CB -0.528 41.492 42.059 -0.065 0.000 0.913 25 L HN 0.429 nan 8.230 nan 0.000 0.440 26 E N 0.949 121.175 120.200 0.044 0.000 2.031 26 E HA -0.265 4.085 4.350 0.001 0.000 0.193 26 E C 1.961 178.586 176.600 0.041 0.000 0.994 26 E CA 1.795 58.225 56.400 0.049 0.000 0.800 26 E CB 0.046 29.762 29.700 0.026 0.000 0.752 26 E HN 0.623 nan 8.360 nan 0.000 0.447 27 E N 0.125 120.339 120.200 0.024 0.000 2.208 27 E HA -0.120 4.231 4.350 0.001 0.000 0.193 27 E C 2.260 178.879 176.600 0.031 0.000 0.988 27 E CA 1.003 57.415 56.400 0.020 0.000 0.828 27 E CB -0.151 29.553 29.700 0.007 0.000 0.763 27 E HN 0.153 nan 8.360 nan 0.000 0.478 28 V N 1.966 121.906 119.914 0.044 0.000 2.332 28 V HA -0.257 3.864 4.120 0.001 0.000 0.248 28 V C 2.404 178.549 176.094 0.086 0.000 1.055 28 V CA 1.586 63.926 62.300 0.066 0.000 1.038 28 V CB -0.448 31.431 31.823 0.093 0.000 0.651 28 V HN 0.283 nan 8.190 nan 0.000 0.450 29 L N -0.884 120.395 121.223 0.094 0.000 2.156 29 L HA -0.187 4.153 4.340 0.001 0.000 0.208 29 L C 2.626 179.514 176.870 0.030 0.000 1.095 29 L CA 1.361 56.235 54.840 0.057 0.000 0.770 29 L CB -0.533 41.547 42.059 0.035 0.000 0.914 29 L HN 0.366 nan 8.230 nan 0.000 0.439 30 Q N -0.623 119.194 119.800 0.029 0.000 2.124 30 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 30 Q C 2.358 178.370 176.000 0.019 0.000 0.977 30 Q CA 1.366 57.179 55.803 0.018 0.000 0.850 30 Q CB -0.103 28.645 28.738 0.016 0.000 0.901 30 Q HN 0.351 nan 8.270 nan 0.000 0.429 31 V N 1.637 121.566 119.914 0.024 0.000 2.307 31 V HA -0.238 3.883 4.120 0.001 0.000 0.245 31 V C 1.679 177.788 176.094 0.024 0.000 1.045 31 V CA 1.685 63.999 62.300 0.023 0.000 1.024 31 V CB -0.533 31.305 31.823 0.025 0.000 0.651 31 V HN 0.380 nan 8.190 nan 0.000 0.449 32 N N 0.714 119.432 118.700 0.030 0.000 2.289 32 N HA -0.104 4.637 4.740 0.001 0.000 0.184 32 N C 1.796 177.317 175.510 0.018 0.000 1.016 32 N CA 1.439 54.504 53.050 0.026 0.000 0.872 32 N CB -0.496 38.023 38.487 0.053 0.000 0.973 32 N HN 0.499 nan 8.380 nan 0.000 0.433 33 A N 0.225 123.053 122.820 0.014 0.000 2.076 33 A HA 0.056 4.376 4.320 0.001 0.000 0.220 33 A C 1.901 179.491 177.584 0.010 0.000 1.160 33 A CA 1.755 53.795 52.037 0.006 0.000 0.653 33 A CB -0.268 18.733 19.000 0.001 0.000 0.801 33 A HN 0.301 nan 8.150 nan 0.000 0.455 34 A N -1.738 121.090 122.820 0.015 0.000 2.431 34 A HA 0.643 4.964 4.320 0.001 0.000 0.239 34 A C 1.704 179.305 177.584 0.028 0.000 1.230 34 A CA 0.814 52.863 52.037 0.020 0.000 0.928 34 A CB -0.190 18.822 19.000 0.019 0.000 1.006 34 A HN 0.826 nan 8.150 nan 0.000 0.520 35 A N 0.270 123.101 122.820 0.019 0.000 2.208 35 A HA 0.212 4.532 4.320 0.001 0.000 0.209 35 A C 0.672 178.271 177.584 0.024 0.000 1.161 35 A CA 0.496 52.546 52.037 0.021 0.000 0.782 35 A CB -0.747 18.239 19.000 -0.024 0.000 0.816 35 A HN 0.629 nan 8.150 nan 0.000 0.477 36 N N -0.961 117.753 118.700 0.023 0.000 2.714 36 N HA -0.150 4.590 4.740 0.001 0.000 0.253 36 N C -0.573 174.932 175.510 -0.008 0.000 1.024 36 N CA 0.632 53.715 53.050 0.055 0.000 0.726 36 N CB -1.705 36.856 38.487 0.123 0.000 0.908 36 N HN 0.564 nan 8.380 nan 0.000 0.542 37 L N -0.291 120.833 121.223 -0.165 0.000 2.453 37 L HA 0.442 4.782 4.340 0.001 0.000 0.261 37 L C -1.236 175.605 176.870 -0.047 0.000 1.179 37 L CA -1.757 52.875 54.840 -0.347 0.000 0.813 37 L CB 0.195 42.088 42.059 -0.277 0.000 1.110 37 L HN -0.015 nan 8.230 nan 0.000 0.466 38 P HA 0.043 nan 4.420 nan 0.000 0.268 38 P C -0.778 176.609 177.300 0.144 0.000 1.208 38 P CA -0.336 62.807 63.100 0.072 0.000 0.777 38 P CB 0.479 32.214 31.700 0.058 0.000 0.875 39 A N 3.252 126.141 122.820 0.116 0.000 2.561 39 A HA 0.249 4.569 4.320 0.001 0.000 0.251 39 A C 0.429 178.122 177.584 0.180 0.000 1.062 39 A CA 0.665 52.770 52.037 0.112 0.000 0.761 39 A CB -0.850 18.183 19.000 0.055 0.000 0.986 39 A HN 0.774 nan 8.150 nan 0.000 0.510 40 H N 0.387 119.450 119.070 -0.012 0.000 3.014 40 H HA 0.636 5.192 4.556 0.001 0.000 0.337 40 H C -1.732 173.585 175.328 -0.018 0.000 1.320 40 H CA -0.885 55.160 56.048 -0.005 0.000 1.128 40 H CB 0.902 30.663 29.762 -0.001 0.000 1.862 40 H HN 0.517 nan 8.280 nan 0.000 0.536 41 D N 0.167 120.533 120.400 -0.057 0.000 2.268 41 D HA 0.473 5.114 4.640 0.001 0.000 0.249 41 D C -0.723 175.502 176.300 -0.125 0.000 1.008 41 D CA -0.541 53.381 54.000 -0.130 0.000 0.939 41 D CB 1.919 42.703 40.800 -0.028 0.000 1.170 41 D HN 0.381 nan 8.370 nan 0.000 0.468 42 V N 1.775 121.581 119.914 -0.181 0.000 2.409 42 V HA 0.493 4.613 4.120 0.001 0.000 0.291 42 V C -0.365 175.659 176.094 -0.117 0.000 1.020 42 V CA -0.738 61.425 62.300 -0.229 0.000 0.848 42 V CB 1.256 32.867 31.823 -0.353 0.000 0.990 42 V HN 0.556 nan 8.190 nan 0.000 0.430 43 S N 6.072 121.758 115.700 -0.023 0.000 2.664 43 S HA 0.485 4.955 4.470 0.001 0.000 0.262 43 S C -1.915 172.725 174.600 0.066 0.000 1.229 43 S CA -1.257 56.951 58.200 0.013 0.000 1.151 43 S CB 1.792 64.988 63.200 -0.007 0.000 1.054 43 S HN 0.498 nan 8.310 nan 0.000 0.483 44 P HA -0.102 nan 4.420 nan 0.000 0.217 44 P C 1.685 178.840 177.300 -0.241 0.000 1.150 44 P CA 1.379 64.535 63.100 0.092 0.000 0.832 44 P CB -0.081 31.737 31.700 0.197 0.000 0.787 45 T N -2.982 111.493 114.554 -0.133 0.000 2.867 45 T HA -0.207 4.143 4.350 0.001 0.000 0.268 45 T C 1.965 176.554 174.700 -0.185 0.000 1.057 45 T CA 1.043 63.060 62.100 -0.138 0.000 1.136 45 T CB -0.914 67.929 68.868 -0.042 0.000 0.874 45 T HN 0.165 nan 8.240 nan 0.000 0.466 46 Q N 1.129 120.809 119.800 -0.200 0.000 2.123 46 Q HA 0.032 4.373 4.340 0.001 0.000 0.199 46 Q C 2.600 178.363 176.000 -0.396 0.000 0.966 46 Q CA 1.361 57.019 55.803 -0.243 0.000 0.845 46 Q CB -0.688 27.910 28.738 -0.232 0.000 0.907 46 Q HN 0.663 nan 8.270 nan 0.000 0.439 47 G N 1.317 109.689 108.800 -0.713 0.000 2.421 47 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 47 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 47 G C 1.573 175.591 174.900 -1.470 0.000 1.171 47 G CA 0.541 44.752 45.100 -1.482 0.000 0.775 47 G HN 0.132 nan 8.290 nan 0.000 0.543 48 K N 0.047 119.596 120.400 -1.418 0.000 2.057 48 K HA -0.066 4.254 4.320 0.001 0.000 0.207 48 K C 2.144 178.570 176.600 -0.289 0.000 1.049 48 K CA 0.885 56.723 56.287 -0.748 0.000 0.931 48 K CB -0.635 31.607 32.500 -0.430 0.000 0.714 48 K HN 0.364 nan 8.250 nan 0.000 0.440 49 F N 1.823 121.571 119.950 -0.337 0.000 2.095 49 F HA -0.223 4.304 4.527 0.000 0.000 0.298 49 F C 1.983 177.694 175.800 -0.149 0.000 1.104 49 F CA 1.388 59.288 58.000 -0.167 0.000 1.232 49 F CB -0.300 38.626 39.000 -0.124 0.000 0.987 49 F HN -0.071 nan 8.300 nan 0.000 0.475 50 L N -0.073 121.040 121.223 -0.183 0.000 2.017 50 L HA -0.249 4.091 4.340 0.001 0.000 0.208 50 L C 2.689 179.370 176.870 -0.316 0.000 1.073 50 L CA 1.889 56.573 54.840 -0.259 0.000 0.745 50 L CB -1.010 40.863 42.059 -0.310 0.000 0.894 50 L HN 0.289 nan 8.230 nan 0.000 0.432 51 Q N 0.444 120.129 119.800 -0.192 0.000 2.030 51 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 51 Q C 2.406 178.312 176.000 -0.157 0.000 0.986 51 Q CA 1.678 57.420 55.803 -0.101 0.000 0.843 51 Q CB -0.093 28.727 28.738 0.136 0.000 0.904 51 Q HN 0.493 nan 8.270 nan 0.000 0.420 52 L N 0.301 121.429 121.223 -0.158 0.000 2.012 52 L HA -0.233 4.107 4.340 0.001 0.000 0.210 52 L C 2.548 179.301 176.870 -0.195 0.000 1.073 52 L CA 0.691 55.444 54.840 -0.147 0.000 0.748 52 L CB -0.523 41.461 42.059 -0.126 0.000 0.891 52 L HN 0.316 nan 8.230 nan 0.000 0.431 53 L N -0.594 120.436 121.223 -0.321 0.000 2.083 53 L HA -0.152 4.188 4.340 0.001 0.000 0.209 53 L C 2.362 179.161 176.870 -0.118 0.000 1.083 53 L CA 1.474 56.175 54.840 -0.231 0.000 0.752 53 L CB -0.351 41.519 42.059 -0.316 0.000 0.899 53 L HN -0.075 nan 8.230 nan 0.000 0.433 54 V N -0.565 119.148 119.914 -0.335 0.000 2.343 54 V HA -0.324 3.797 4.120 0.001 0.000 0.247 54 V C 2.507 178.502 176.094 -0.166 0.000 1.051 54 V CA 1.945 63.997 62.300 -0.413 0.000 1.036 54 V CB -0.525 30.963 31.823 -0.558 0.000 0.654 54 V HN 0.571 nan 8.190 nan 0.000 0.451 55 Q N -0.648 119.071 119.800 -0.135 0.000 2.079 55 Q HA -0.119 4.221 4.340 0.001 0.000 0.200 55 Q C 2.283 178.259 176.000 -0.041 0.000 0.974 55 Q CA 1.620 57.379 55.803 -0.074 0.000 0.840 55 Q CB -0.192 28.508 28.738 -0.063 0.000 0.898 55 Q HN 0.564 nan 8.270 nan 0.000 0.430 56 I N 0.813 121.359 120.570 -0.040 0.000 2.179 56 I HA -0.311 3.859 4.170 0.001 0.000 0.242 56 I C 2.697 178.823 176.117 0.016 0.000 1.088 56 I CA 1.341 62.634 61.300 -0.011 0.000 1.357 56 I CB -0.291 37.700 38.000 -0.014 0.000 1.051 56 I HN 0.298 nan 8.210 nan 0.000 0.409 57 Q N 1.095 120.919 119.800 0.039 0.000 2.230 57 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 57 Q C 1.335 177.367 176.000 0.053 0.000 0.963 57 Q CA 1.103 56.950 55.803 0.074 0.000 0.866 57 Q CB 0.177 29.012 28.738 0.161 0.000 0.931 57 Q HN 0.597 nan 8.270 nan 0.000 0.452 58 G N 0.387 109.202 108.800 0.024 0.000 2.182 58 G HA2 -0.263 3.697 3.960 0.001 0.000 0.248 58 G HA3 -0.263 3.697 3.960 0.001 0.000 0.248 58 G C 0.044 174.961 174.900 0.029 0.000 1.042 58 G CA 0.180 45.289 45.100 0.014 0.000 0.775 58 G HN 0.656 nan 8.290 nan 0.000 0.501 59 A N -0.819 122.021 122.820 0.034 0.000 2.531 59 A HA 0.671 4.991 4.320 0.001 0.000 0.236 59 A C 1.228 178.835 177.584 0.039 0.000 1.062 59 A CA 1.491 53.568 52.037 0.067 0.000 0.760 59 A CB 0.353 19.396 19.000 0.072 0.000 0.995 59 A HN 0.923 nan 8.150 nan 0.000 0.501 60 R N 0.243 120.784 120.500 0.069 0.000 2.507 60 R HA 0.127 4.467 4.340 0.001 0.000 0.230 60 R C -0.296 176.056 176.300 0.088 0.000 0.897 60 R CA 0.430 56.563 56.100 0.054 0.000 1.006 60 R CB 0.405 30.728 30.300 0.038 0.000 1.341 60 R HN 0.746 nan 8.270 nan 0.000 0.604 61 N N 0.673 119.458 118.700 0.142 0.000 2.573 61 N HA 0.321 5.061 4.740 0.001 0.000 0.262 61 N C -1.537 174.218 175.510 0.408 0.000 1.029 61 N CA -0.400 52.782 53.050 0.220 0.000 0.882 61 N CB 0.729 39.277 38.487 0.102 0.000 1.204 61 N HN 0.060 nan 8.380 nan 0.000 0.519 62 I N 2.071 122.863 120.570 0.370 0.000 2.460 62 I HA 0.437 4.608 4.170 0.001 0.000 0.298 62 I C -0.735 175.478 176.117 0.161 0.000 0.989 62 I CA -1.239 60.250 61.300 0.315 0.000 1.173 62 I CB 1.778 39.873 38.000 0.158 0.000 1.338 62 I HN 0.312 nan 8.210 nan 0.000 0.456 63 L N 6.016 127.175 121.223 -0.107 0.000 2.362 63 L HA 0.504 4.844 4.340 0.001 0.000 0.275 63 L C -0.668 176.114 176.870 -0.147 0.000 0.998 63 L CA -0.014 54.533 54.840 -0.489 0.000 0.820 63 L CB 1.615 42.913 42.059 -1.268 0.000 1.270 63 L HN 0.637 nan 8.230 nan 0.000 0.415 64 E N 5.155 125.292 120.200 -0.105 0.000 2.210 64 E HA 0.482 4.832 4.350 0.001 0.000 0.266 64 E C -1.513 175.019 176.600 -0.113 0.000 0.883 64 E CA -0.628 55.781 56.400 0.016 0.000 0.761 64 E CB 1.481 31.265 29.700 0.140 0.000 1.156 64 E HN 0.699 nan 8.360 nan 0.000 0.412 65 I N 3.839 124.311 120.570 -0.162 0.000 2.359 65 I HA 0.436 4.606 4.170 0.001 0.000 0.284 65 I C 0.254 176.245 176.117 -0.211 0.000 1.018 65 I CA -0.321 60.814 61.300 -0.276 0.000 1.173 65 I CB 1.591 39.337 38.000 -0.422 0.000 1.326 65 I HN 0.838 nan 8.210 nan 0.000 0.462 66 G N 3.256 111.965 108.800 -0.151 0.000 2.953 66 G HA2 -0.182 3.778 3.960 0.001 0.000 0.203 66 G HA3 -0.182 3.778 3.960 0.001 0.000 0.203 66 G C 0.388 175.272 174.900 -0.026 0.000 1.094 66 G CA -0.118 44.932 45.100 -0.082 0.000 1.016 66 G HN 0.574 nan 8.290 nan 0.000 0.535 67 T N 0.708 115.252 114.554 -0.016 0.000 2.699 67 T HA -0.035 4.316 4.350 0.001 0.000 0.268 67 T C 2.098 176.806 174.700 0.013 0.000 1.036 67 T CA 1.509 63.621 62.100 0.020 0.000 1.147 67 T CB -0.148 68.726 68.868 0.011 0.000 0.862 67 T HN 1.151 nan 8.240 nan 0.000 0.446 68 L N -0.954 120.256 121.223 -0.022 0.000 6.412 68 L HA -0.303 4.038 4.340 0.001 0.000 0.053 68 L C 1.942 178.775 176.870 -0.062 0.000 2.199 68 L CA 1.289 56.073 54.840 -0.093 0.000 1.611 68 L CB -1.553 40.378 42.059 -0.214 0.000 2.801 68 L HN 0.392 nan 8.230 nan 0.000 1.044 69 G N -0.964 107.790 108.800 -0.076 0.000 3.042 69 G HA2 0.403 4.363 3.960 0.001 0.000 0.212 69 G HA3 0.403 4.363 3.960 0.001 0.000 0.212 69 G C 0.974 175.909 174.900 0.057 0.000 1.166 69 G CA 0.957 46.053 45.100 -0.007 0.000 0.767 69 G HN 1.580 nan 8.290 nan 0.000 0.546 70 G N -0.880 107.966 108.800 0.077 0.000 2.175 70 G HA2 -0.390 3.570 3.960 0.001 0.000 0.244 70 G HA3 -0.390 3.570 3.960 0.001 0.000 0.244 70 G C 0.843 175.818 174.900 0.126 0.000 0.982 70 G CA 0.745 45.895 45.100 0.085 0.000 0.641 70 G HN 0.439 nan 8.290 nan 0.000 0.527 71 Y N 2.007 122.348 120.300 0.069 0.000 2.070 71 Y HA -0.087 4.464 4.550 0.000 0.000 0.280 71 Y C 2.868 178.885 175.900 0.196 0.000 1.148 71 Y CA 2.912 61.082 58.100 0.117 0.000 1.125 71 Y CB -0.382 38.181 38.460 0.173 0.000 0.975 71 Y HN 0.262 nan 8.280 nan 0.000 0.492 72 S N -0.742 115.159 115.700 0.335 0.000 2.423 72 S HA -0.161 4.309 4.470 0.001 0.000 0.231 72 S C 1.831 176.488 174.600 0.096 0.000 1.014 72 S CA 1.472 59.800 58.200 0.214 0.000 0.965 72 S CB -0.517 62.846 63.200 0.271 0.000 0.785 72 S HN 0.618 nan 8.310 nan 0.000 0.495 73 T N 2.823 117.435 114.554 0.096 0.000 2.746 73 T HA -0.039 4.311 4.350 0.001 0.000 0.267 73 T C 1.683 176.367 174.700 -0.027 0.000 1.039 73 T CA 0.917 63.044 62.100 0.045 0.000 1.142 73 T CB -0.270 68.623 68.868 0.042 0.000 0.866 73 T HN 0.250 nan 8.240 nan 0.000 0.444 74 I N -0.165 120.351 120.570 -0.091 0.000 2.142 74 I HA -0.117 4.053 4.170 0.001 0.000 0.240 74 I C 2.204 178.182 176.117 -0.232 0.000 1.078 74 I CA 1.064 62.238 61.300 -0.210 0.000 1.343 74 I CB -1.418 36.369 38.000 -0.355 0.000 1.046 74 I HN 0.384 nan 8.210 nan 0.000 0.405 75 W N 1.083 122.224 121.300 -0.265 0.000 2.338 75 W HA -0.188 4.472 4.660 0.000 0.000 0.304 75 W C 2.653 179.031 176.519 -0.235 0.000 1.212 75 W CA 0.658 57.846 57.345 -0.261 0.000 1.264 75 W CB -0.662 28.616 29.460 -0.304 0.000 1.142 75 W HN 0.055 nan 8.180 nan 0.000 0.512 76 L N -0.287 120.937 121.223 0.001 0.000 1.994 76 L HA -0.205 4.135 4.340 0.001 0.000 0.208 76 L C 2.666 179.471 176.870 -0.108 0.000 1.071 76 L CA 1.410 56.179 54.840 -0.118 0.000 0.745 76 L CB -1.338 40.656 42.059 -0.108 0.000 0.892 76 L HN -0.010 nan 8.230 nan 0.000 0.431 77 A N -0.082 122.693 122.820 -0.075 0.000 1.972 77 A HA -0.203 4.117 4.320 0.001 0.000 0.219 77 A C 2.326 179.862 177.584 -0.081 0.000 1.169 77 A CA 1.417 53.413 52.037 -0.069 0.000 0.635 77 A CB -0.505 18.459 19.000 -0.059 0.000 0.810 77 A HN 0.320 nan 8.150 nan 0.000 0.446 78 R N -0.873 119.569 120.500 -0.097 0.000 2.237 78 R HA -0.060 4.281 4.340 0.001 0.000 0.219 78 R C 2.028 178.286 176.300 -0.070 0.000 1.080 78 R CA 0.830 56.872 56.100 -0.098 0.000 0.995 78 R CB -0.304 29.915 30.300 -0.134 0.000 0.875 78 R HN 0.519 nan 8.270 nan 0.000 0.462 79 G N 0.038 108.789 108.800 -0.081 0.000 2.777 79 G HA2 0.055 4.015 3.960 0.001 0.000 0.211 79 G HA3 0.055 4.015 3.960 0.001 0.000 0.211 79 G C 0.531 175.375 174.900 -0.092 0.000 1.149 79 G CA -0.198 44.844 45.100 -0.098 0.000 0.785 79 G HN 0.031 nan 8.290 nan 0.000 0.536 80 L N 0.731 121.908 121.223 -0.078 0.000 2.476 80 L HA 0.322 4.662 4.340 0.001 0.000 0.255 80 L C 1.619 178.465 176.870 -0.040 0.000 1.218 80 L CA 0.044 54.852 54.840 -0.053 0.000 0.819 80 L CB 1.341 43.377 42.059 -0.037 0.000 1.119 80 L HN 0.296 nan 8.230 nan 0.000 0.485 81 S N -1.335 114.349 115.700 -0.027 0.000 3.517 81 S HA 0.114 4.585 4.470 0.001 0.000 0.173 81 S C 1.240 175.830 174.600 -0.016 0.000 0.785 81 S CA 0.232 58.419 58.200 -0.022 0.000 0.932 81 S CB -0.233 62.956 63.200 -0.018 0.000 1.213 81 S HN 0.693 nan 8.310 nan 0.000 0.772 82 S N 2.264 117.957 115.700 -0.011 0.000 2.138 82 S HA 0.274 4.745 4.470 0.001 0.000 0.186 82 S C 1.373 175.968 174.600 -0.007 0.000 1.409 82 S CA 0.641 58.836 58.200 -0.008 0.000 2.447 82 S CB -1.586 61.611 63.200 -0.005 0.000 0.289 82 S HN 1.236 nan 8.310 nan 0.000 0.349 83 G N 1.046 109.844 108.800 -0.004 0.000 4.178 83 G HA2 0.555 4.515 3.960 0.001 0.000 0.287 83 G HA3 0.555 4.515 3.960 0.001 0.000 0.287 83 G C 0.315 175.219 174.900 0.006 0.000 1.293 83 G CA -0.208 44.891 45.100 -0.001 0.000 1.393 83 G HN 0.803 nan 8.290 nan 0.000 0.623 84 G N 0.479 109.284 108.800 0.008 0.000 2.616 84 G HA2 0.584 4.544 3.960 0.001 0.000 0.268 84 G HA3 0.584 4.544 3.960 0.001 0.000 0.268 84 G C 0.025 174.946 174.900 0.034 0.000 1.213 84 G CA -0.788 44.325 45.100 0.022 0.000 0.926 84 G HN 0.782 nan 8.290 nan 0.000 0.523 85 R N -2.004 118.534 120.500 0.064 0.000 2.707 85 R HA 0.652 4.993 4.340 0.001 0.000 0.272 85 R C -2.098 174.275 176.300 0.121 0.000 1.011 85 R CA -0.864 55.288 56.100 0.087 0.000 0.893 85 R CB 1.863 32.230 30.300 0.111 0.000 1.233 85 R HN 0.371 nan 8.270 nan 0.000 0.464 86 V N 2.244 122.221 119.914 0.105 0.000 2.531 86 V HA 0.440 4.561 4.120 0.001 0.000 0.301 86 V C -0.746 175.413 176.094 0.108 0.000 1.034 86 V CA -0.791 61.570 62.300 0.102 0.000 0.865 86 V CB 1.963 33.816 31.823 0.049 0.000 0.995 86 V HN 0.593 nan 8.190 nan 0.000 0.424 87 V N 3.792 123.769 119.914 0.105 0.000 2.384 87 V HA 0.573 4.693 4.120 0.001 0.000 0.287 87 V C 0.137 176.204 176.094 -0.046 0.000 1.020 87 V CA -0.198 62.139 62.300 0.060 0.000 0.850 87 V CB 1.798 33.675 31.823 0.090 0.000 0.987 87 V HN 0.917 nan 8.190 nan 0.000 0.436 88 T N 6.448 120.983 114.554 -0.032 0.000 2.841 88 T HA 0.722 5.073 4.350 0.001 0.000 0.283 88 T C -0.868 173.786 174.700 -0.076 0.000 1.000 88 T CA -0.412 61.658 62.100 -0.051 0.000 0.977 88 T CB 0.787 69.655 68.868 0.000 0.000 0.979 88 T HN 0.442 nan 8.240 nan 0.000 0.446 89 L N 3.901 125.052 121.223 -0.120 0.000 2.317 89 L HA 0.754 5.095 4.340 0.001 0.000 0.281 89 L C -0.103 176.703 176.870 -0.107 0.000 1.024 89 L CA -0.837 53.921 54.840 -0.137 0.000 0.810 89 L CB 1.692 43.616 42.059 -0.224 0.000 1.240 89 L HN 0.662 nan 8.230 nan 0.000 0.427 90 E N 1.231 121.385 120.200 -0.076 0.000 2.304 90 E HA 0.507 4.858 4.350 0.001 0.000 0.277 90 E C -0.208 176.368 176.600 -0.039 0.000 0.898 90 E CA -0.302 56.072 56.400 -0.043 0.000 0.764 90 E CB 2.130 31.827 29.700 -0.005 0.000 1.216 90 E HN 0.649 nan 8.360 nan 0.000 0.419 91 A N 3.110 125.911 122.820 -0.032 0.000 1.854 91 A HA 0.008 4.329 4.320 0.001 0.000 0.214 91 A C 1.269 178.829 177.584 -0.039 0.000 1.192 91 A CA 0.981 52.997 52.037 -0.035 0.000 0.611 91 A CB -0.304 18.682 19.000 -0.024 0.000 0.832 91 A HN 0.494 nan 8.150 nan 0.000 0.442 92 S N 0.364 116.039 115.700 -0.041 0.000 2.509 92 S HA 0.038 4.508 4.470 0.001 0.000 0.287 92 S C 0.880 175.437 174.600 -0.072 0.000 1.248 92 S CA 0.135 58.273 58.200 -0.104 0.000 1.089 92 S CB 0.096 63.156 63.200 -0.233 0.000 0.900 92 S HN 0.501 nan 8.310 nan 0.000 0.496 93 E N 4.146 124.301 120.200 -0.076 0.000 2.051 93 E HA -0.203 4.147 4.350 0.001 0.000 0.192 93 E C 1.971 178.551 176.600 -0.034 0.000 0.991 93 E CA 1.311 57.685 56.400 -0.044 0.000 0.799 93 E CB -0.091 29.584 29.700 -0.042 0.000 0.748 93 E HN 0.783 nan 8.360 nan 0.000 0.449 94 K N 0.773 121.129 120.400 -0.074 0.000 1.991 94 K HA -0.224 4.096 4.320 0.001 0.000 0.212 94 K C 1.953 178.599 176.600 0.076 0.000 1.049 94 K CA 1.830 58.096 56.287 -0.034 0.000 0.932 94 K CB -0.241 32.200 32.500 -0.098 0.000 0.717 94 K HN 0.311 nan 8.250 nan 0.000 0.441 95 H N -0.806 118.261 119.070 -0.006 0.000 2.421 95 H HA -0.083 4.473 4.556 0.001 0.000 0.298 95 H C 1.996 177.320 175.328 -0.007 0.000 1.087 95 H CA 0.580 56.624 56.048 -0.007 0.000 1.330 95 H CB 0.062 29.815 29.762 -0.015 0.000 1.388 95 H HN 0.431 nan 8.280 nan 0.000 0.526 96 A N 0.810 123.694 122.820 0.107 0.000 1.968 96 A HA -0.141 4.179 4.320 0.001 0.000 0.217 96 A C 1.775 179.384 177.584 0.041 0.000 1.169 96 A CA 1.438 53.507 52.037 0.053 0.000 0.638 96 A CB -0.001 19.013 19.000 0.023 0.000 0.812 96 A HN 0.303 nan 8.150 nan 0.000 0.446 97 D N 0.137 120.562 120.400 0.041 0.000 2.144 97 D HA -0.077 4.563 4.640 0.001 0.000 0.200 97 D C 1.836 178.157 176.300 0.035 0.000 0.978 97 D CA 1.044 55.062 54.000 0.030 0.000 0.833 97 D CB -0.215 40.600 40.800 0.025 0.000 0.961 97 D HN 0.516 nan 8.370 nan 0.000 0.470 98 I N 1.154 121.755 120.570 0.052 0.000 2.315 98 I HA -0.189 3.982 4.170 0.001 0.000 0.248 98 I C 2.492 178.630 176.117 0.035 0.000 1.117 98 I CA 0.648 61.975 61.300 0.045 0.000 1.404 98 I CB -0.120 37.915 38.000 0.058 0.000 1.071 98 I HN -0.099 nan 8.210 nan 0.000 0.419 99 A N 2.000 124.843 122.820 0.038 0.000 1.873 99 A HA -0.219 4.101 4.320 0.001 0.000 0.215 99 A C 2.362 179.959 177.584 0.022 0.000 1.186 99 A CA 1.806 53.862 52.037 0.031 0.000 0.616 99 A CB -0.649 18.370 19.000 0.033 0.000 0.823 99 A HN 0.511 nan 8.150 nan 0.000 0.442 100 R N -0.697 119.815 120.500 0.020 0.000 2.152 100 R HA -0.038 4.303 4.340 0.001 0.000 0.232 100 R C 2.153 178.457 176.300 0.008 0.000 1.117 100 R CA 1.680 57.787 56.100 0.012 0.000 0.981 100 R CB -0.641 29.666 30.300 0.012 0.000 0.870 100 R HN 0.377 nan 8.270 nan 0.000 0.451 101 S N 0.706 116.413 115.700 0.011 0.000 2.371 101 S HA -0.047 4.423 4.470 0.001 0.000 0.224 101 S C 1.569 176.171 174.600 0.003 0.000 1.029 101 S CA 0.849 59.054 58.200 0.008 0.000 0.978 101 S CB -0.192 63.015 63.200 0.012 0.000 0.833 101 S HN 0.425 nan 8.310 nan 0.000 0.466 102 N N 1.606 120.310 118.700 0.008 0.000 2.142 102 N HA 0.049 4.790 4.740 0.001 0.000 0.186 102 N C 1.758 177.259 175.510 -0.015 0.000 1.023 102 N CA 1.324 54.376 53.050 0.004 0.000 0.852 102 N CB -0.489 38.012 38.487 0.022 0.000 0.998 102 N HN 0.472 nan 8.380 nan 0.000 0.424 103 I N 1.164 121.726 120.570 -0.013 0.000 2.286 103 I HA -0.220 3.950 4.170 0.001 0.000 0.248 103 I C 2.352 178.450 176.117 -0.031 0.000 1.115 103 I CA 1.030 62.313 61.300 -0.028 0.000 1.392 103 I CB -0.178 37.813 38.000 -0.015 0.000 1.065 103 I HN 0.191 nan 8.210 nan 0.000 0.418 104 E N 1.443 121.631 120.200 -0.020 0.000 2.077 104 E HA -0.242 4.108 4.350 0.001 0.000 0.193 104 E C 2.272 178.856 176.600 -0.026 0.000 0.989 104 E CA 1.095 57.483 56.400 -0.019 0.000 0.800 104 E CB 0.018 29.711 29.700 -0.011 0.000 0.746 104 E HN 0.453 nan 8.360 nan 0.000 0.452 105 R N -0.196 120.288 120.500 -0.026 0.000 2.285 105 R HA 0.046 4.387 4.340 0.001 0.000 0.213 105 R C 1.493 177.764 176.300 -0.048 0.000 1.068 105 R CA 0.998 57.080 56.100 -0.030 0.000 1.004 105 R CB -0.010 30.277 30.300 -0.023 0.000 0.873 105 R HN 0.029 nan 8.270 nan 0.000 0.467 106 A N 1.227 124.011 122.820 -0.061 0.000 2.345 106 A HA 0.141 4.462 4.320 0.001 0.000 0.225 106 A C -0.110 177.427 177.584 -0.078 0.000 1.243 106 A CA -0.192 51.791 52.037 -0.089 0.000 0.875 106 A CB -0.291 18.635 19.000 -0.124 0.000 0.929 106 A HN 0.560 nan 8.150 nan 0.000 0.502 107 N N -1.361 117.305 118.700 -0.056 0.000 2.721 107 N HA -0.169 4.572 4.740 0.001 0.000 0.249 107 N C 0.081 175.562 175.510 -0.048 0.000 1.072 107 N CA 0.959 53.981 53.050 -0.046 0.000 0.710 107 N CB -1.469 36.991 38.487 -0.045 0.000 0.993 107 N HN 0.530 nan 8.380 nan 0.000 0.547 108 L N -0.867 120.326 121.223 -0.049 0.000 2.959 108 L HA 0.208 4.548 4.340 0.001 0.000 0.259 108 L C 1.368 178.221 176.870 -0.028 0.000 1.185 108 L CA -0.165 54.648 54.840 -0.046 0.000 0.998 108 L CB 0.061 42.081 42.059 -0.065 0.000 1.337 108 L HN 0.335 nan 8.230 nan 0.000 0.555 109 N N -0.694 117.993 118.700 -0.022 0.000 2.381 109 N HA -0.219 4.521 4.740 0.001 0.000 0.182 109 N C 1.283 176.790 175.510 -0.005 0.000 1.025 109 N CA 1.233 54.276 53.050 -0.011 0.000 0.888 109 N CB -0.193 38.289 38.487 -0.009 0.000 0.965 109 N HN 0.338 nan 8.380 nan 0.000 0.438 110 D N -0.192 120.203 120.400 -0.009 0.000 2.363 110 D HA -0.087 4.554 4.640 0.001 0.000 0.226 110 D C 1.255 177.554 176.300 -0.000 0.000 1.020 110 D CA 0.365 54.362 54.000 -0.005 0.000 0.892 110 D CB -0.026 40.768 40.800 -0.010 0.000 0.900 110 D HN 0.352 nan 8.370 nan 0.000 0.531 111 R N -0.395 120.105 120.500 -0.000 0.000 2.531 111 R HA 0.258 4.598 4.340 0.001 0.000 0.316 111 R C -0.635 175.678 176.300 0.021 0.000 0.955 111 R CA -0.034 56.071 56.100 0.007 0.000 1.120 111 R CB 1.526 31.822 30.300 -0.007 0.000 1.361 111 R HN -0.041 nan 8.270 nan 0.000 0.534 112 V N 0.770 120.696 119.914 0.019 0.000 2.680 112 V HA 0.331 4.452 4.120 0.001 0.000 0.309 112 V C -0.638 175.479 176.094 0.039 0.000 1.052 112 V CA -0.839 61.479 62.300 0.030 0.000 0.908 112 V CB 2.056 33.887 31.823 0.013 0.000 1.001 112 V HN 0.046 nan 8.190 nan 0.000 0.431 113 E N 2.751 122.984 120.200 0.057 0.000 2.185 113 E HA 0.542 4.892 4.350 0.001 0.000 0.261 113 E C -1.727 174.899 176.600 0.042 0.000 0.879 113 E CA -0.458 55.979 56.400 0.061 0.000 0.756 113 E CB 2.111 31.875 29.700 0.107 0.000 1.152 113 E HN 0.492 nan 8.360 nan 0.000 0.416 114 V N 5.868 125.798 119.914 0.027 0.000 2.333 114 V HA 0.350 4.470 4.120 0.001 0.000 0.274 114 V C 0.159 176.256 176.094 0.005 0.000 1.028 114 V CA -0.632 61.675 62.300 0.011 0.000 0.851 114 V CB 0.987 32.816 31.823 0.010 0.000 1.000 114 V HN 0.532 nan 8.190 nan 0.000 0.456 115 R N 3.100 123.591 120.500 -0.014 0.000 2.229 115 R HA 0.473 4.814 4.340 0.001 0.000 0.328 115 R C -0.212 176.065 176.300 -0.039 0.000 1.009 115 R CA -0.340 55.746 56.100 -0.024 0.000 0.864 115 R CB 1.456 31.728 30.300 -0.047 0.000 1.085 115 R HN 0.573 nan 8.270 nan 0.000 0.453 116 T N 1.144 115.681 114.554 -0.028 0.000 2.875 116 T HA 0.665 5.015 4.350 0.001 0.000 0.284 116 T C 0.357 175.031 174.700 -0.043 0.000 0.995 116 T CA -0.120 61.961 62.100 -0.032 0.000 1.060 116 T CB 1.693 70.549 68.868 -0.020 0.000 0.967 116 T HN 0.840 nan 8.240 nan 0.000 0.476 117 G N 1.302 110.072 108.800 -0.050 0.000 2.340 117 G HA2 0.096 4.056 3.960 0.001 0.000 0.527 117 G HA3 0.096 4.056 3.960 0.001 0.000 0.527 117 G C -1.201 173.659 174.900 -0.067 0.000 1.381 117 G CA -1.345 43.723 45.100 -0.054 0.000 1.001 117 G HN 0.798 nan 8.290 nan 0.000 0.626 118 L N 1.003 122.190 121.223 -0.060 0.000 2.601 118 L HA 0.232 4.572 4.340 0.001 0.000 0.277 118 L C 2.270 179.080 176.870 -0.101 0.000 1.219 118 L CA 0.345 55.150 54.840 -0.059 0.000 0.915 118 L CB 0.346 42.377 42.059 -0.046 0.000 1.160 118 L HN 1.112 nan 8.230 nan 0.000 0.494 119 A N 4.913 127.668 122.820 -0.107 0.000 1.917 119 A HA -0.187 4.133 4.320 0.001 0.000 0.219 119 A C 2.028 179.446 177.584 -0.276 0.000 1.182 119 A CA 1.663 53.565 52.037 -0.225 0.000 0.633 119 A CB -0.490 18.320 19.000 -0.316 0.000 0.819 119 A HN 0.817 nan 8.150 nan 0.000 0.448 120 L N -0.692 120.428 121.223 -0.172 0.000 2.083 120 L HA -0.206 4.134 4.340 0.001 0.000 0.209 120 L C 2.123 178.800 176.870 -0.322 0.000 1.083 120 L CA 1.485 56.164 54.840 -0.269 0.000 0.752 120 L CB -0.672 41.326 42.059 -0.101 0.000 0.899 120 L HN 0.335 nan 8.230 nan 0.000 0.433 121 D N -0.523 119.759 120.400 -0.197 0.000 2.117 121 D HA -0.128 4.512 4.640 0.001 0.000 0.198 121 D C 2.408 178.587 176.300 -0.201 0.000 0.982 121 D CA 1.319 55.221 54.000 -0.163 0.000 0.828 121 D CB -0.065 40.677 40.800 -0.097 0.000 0.967 121 D HN 0.132 nan 8.370 nan 0.000 0.464 122 S N 0.405 115.977 115.700 -0.214 0.000 2.382 122 S HA -0.060 4.411 4.470 0.001 0.000 0.228 122 S C 2.204 176.628 174.600 -0.293 0.000 1.027 122 S CA 0.443 58.516 58.200 -0.211 0.000 0.991 122 S CB -0.190 62.890 63.200 -0.198 0.000 0.823 122 S HN 0.226 nan 8.310 nan 0.000 0.469 123 L N 1.337 122.287 121.223 -0.455 0.000 2.046 123 L HA -0.172 4.168 4.340 0.001 0.000 0.208 123 L C 2.779 179.267 176.870 -0.637 0.000 1.077 123 L CA 1.251 55.713 54.840 -0.630 0.000 0.747 123 L CB -0.509 40.908 42.059 -1.069 0.000 0.896 123 L HN 0.360 nan 8.230 nan 0.000 0.432 124 Q N -0.578 118.848 119.800 -0.623 0.000 2.119 124 Q HA -0.232 4.109 4.340 0.001 0.000 0.201 124 Q C 2.232 178.197 176.000 -0.060 0.000 0.972 124 Q CA 1.306 56.954 55.803 -0.259 0.000 0.847 124 Q CB -0.072 28.584 28.738 -0.137 0.000 0.903 124 Q HN 0.603 nan 8.270 nan 0.000 0.433 125 Q N 0.355 120.101 119.800 -0.091 0.000 2.079 125 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 125 Q C 2.096 178.121 176.000 0.042 0.000 0.974 125 Q CA 1.001 56.797 55.803 -0.011 0.000 0.840 125 Q CB -0.026 28.697 28.738 -0.024 0.000 0.898 125 Q HN 0.396 nan 8.270 nan 0.000 0.430 126 I N 0.753 121.306 120.570 -0.029 0.000 2.286 126 I HA -0.282 3.888 4.170 0.001 0.000 0.248 126 I C 2.482 178.688 176.117 0.148 0.000 1.115 126 I CA 1.245 62.529 61.300 -0.027 0.000 1.392 126 I CB -0.290 37.585 38.000 -0.209 0.000 1.065 126 I HN 0.330 nan 8.210 nan 0.000 0.418 127 E N 1.277 121.573 120.200 0.161 0.000 2.106 127 E HA -0.207 4.143 4.350 0.001 0.000 0.192 127 E C 1.368 178.071 176.600 0.172 0.000 0.984 127 E CA 1.081 57.619 56.400 0.229 0.000 0.806 127 E CB 0.086 30.009 29.700 0.372 0.000 0.750 127 E HN 0.465 nan 8.360 nan 0.000 0.458 128 N N 0.727 119.512 118.700 0.142 0.000 2.449 128 N HA 0.035 4.776 4.740 0.001 0.000 0.191 128 N C -0.209 175.368 175.510 0.112 0.000 1.161 128 N CA 0.437 53.554 53.050 0.111 0.000 0.863 128 N CB 0.443 38.982 38.487 0.087 0.000 0.980 128 N HN 0.304 nan 8.380 nan 0.000 0.458 129 E N -0.344 119.953 120.200 0.163 0.000 2.518 129 E HA 0.328 4.678 4.350 0.001 0.000 0.241 129 E C 0.205 176.890 176.600 0.142 0.000 0.899 129 E CA -0.579 55.922 56.400 0.168 0.000 0.888 129 E CB 0.870 30.746 29.700 0.293 0.000 1.426 129 E HN -0.286 nan 8.360 nan 0.000 0.401 130 K N -0.521 119.902 120.400 0.038 0.000 2.367 130 K HA 0.166 4.486 4.320 0.001 0.000 0.194 130 K C -0.720 175.839 176.600 -0.069 0.000 1.027 130 K CA -0.059 56.205 56.287 -0.038 0.000 1.075 130 K CB -0.008 32.429 32.500 -0.105 0.000 0.845 130 K HN 0.306 nan 8.250 nan 0.000 0.529 131 Y N 1.660 121.927 120.300 -0.056 0.000 2.865 131 Y HA -0.116 4.434 4.550 0.000 0.000 0.338 131 Y C 1.326 177.094 175.900 -0.220 0.000 1.269 131 Y CA -0.031 57.976 58.100 -0.154 0.000 1.585 131 Y CB 0.068 38.433 38.460 -0.158 0.000 1.224 131 Y HN 0.057 nan 8.280 nan 0.000 0.554 132 E N 5.691 125.822 120.200 -0.115 0.000 3.884 132 E HA 0.372 4.723 4.350 0.001 0.000 0.434 132 E C -2.496 173.930 176.600 -0.290 0.000 0.672 132 E CA -1.594 54.741 56.400 -0.109 0.000 2.669 132 E CB -0.352 29.312 29.700 -0.060 0.000 2.107 132 E HN 0.216 nan 8.360 nan 0.000 0.613 133 P HA 0.018 nan 4.420 nan 0.000 0.264 133 P C -0.837 176.332 177.300 -0.218 0.000 1.183 133 P CA 0.601 63.619 63.100 -0.136 0.000 0.763 133 P CB 0.007 31.694 31.700 -0.022 0.000 0.807 134 F N 1.411 121.412 119.950 0.086 0.000 2.385 134 F HA 0.170 4.697 4.527 0.000 0.000 0.336 134 F C 1.638 177.499 175.800 0.102 0.000 1.100 134 F CA 0.181 58.241 58.000 0.101 0.000 1.116 134 F CB 0.575 39.635 39.000 0.101 0.000 1.166 134 F HN 0.292 nan 8.300 nan 0.000 0.511 135 D N 1.451 122.031 120.400 0.301 0.000 2.271 135 D HA -0.033 4.607 4.640 0.001 0.000 0.206 135 D C -0.277 176.207 176.300 0.307 0.000 0.967 135 D CA 1.242 55.386 54.000 0.240 0.000 0.867 135 D CB 0.311 41.233 40.800 0.203 0.000 0.960 135 D HN 0.239 nan 8.370 nan 0.000 0.509 136 F N 0.511 120.567 119.950 0.177 0.000 2.596 136 F HA 0.444 4.972 4.527 0.000 0.000 0.311 136 F C -1.650 174.232 175.800 0.136 0.000 1.116 136 F CA -0.956 57.127 58.000 0.139 0.000 0.957 136 F CB 1.621 40.682 39.000 0.101 0.000 1.250 136 F HN -0.349 nan 8.300 nan 0.000 0.444 137 I N 6.095 126.721 120.570 0.093 0.000 2.534 137 I HA 0.321 4.492 4.170 0.001 0.000 0.288 137 I C -1.692 174.555 176.117 0.217 0.000 1.077 137 I CA -0.805 60.580 61.300 0.141 0.000 1.051 137 I CB 2.121 40.142 38.000 0.035 0.000 1.234 137 I HN 0.438 nan 8.210 nan 0.000 0.425 138 F N 7.890 127.920 119.950 0.134 0.000 2.467 138 F HA 0.648 5.175 4.527 0.001 0.000 0.336 138 F C -0.880 174.974 175.800 0.090 0.000 1.123 138 F CA -1.008 57.084 58.000 0.152 0.000 0.964 138 F CB 1.036 40.165 39.000 0.215 0.000 1.136 138 F HN 0.175 nan 8.300 nan 0.000 0.447 139 I N 5.517 125.822 120.570 -0.442 0.000 2.355 139 I HA 0.262 4.432 4.170 0.001 0.000 0.288 139 I C -1.078 174.633 176.117 -0.677 0.000 0.999 139 I CA -0.448 60.614 61.300 -0.396 0.000 1.163 139 I CB 1.524 39.503 38.000 -0.036 0.000 1.316 139 I HN 0.450 nan 8.210 nan 0.000 0.454 140 D N 6.074 126.126 120.400 -0.579 0.000 2.468 140 D HA 0.611 5.252 4.640 0.001 0.000 0.272 140 D C -0.678 175.541 176.300 -0.136 0.000 1.221 140 D CA -0.035 53.730 54.000 -0.392 0.000 0.860 140 D CB 0.940 41.503 40.800 -0.394 0.000 1.190 140 D HN 0.618 nan 8.370 nan 0.000 0.509 141 A N 1.816 124.607 122.820 -0.047 0.000 2.443 141 A HA 0.652 4.972 4.320 0.001 0.000 0.278 141 A C -0.273 177.310 177.584 -0.001 0.000 1.252 141 A CA -0.779 51.286 52.037 0.045 0.000 0.816 141 A CB 0.989 20.158 19.000 0.282 0.000 1.369 141 A HN 0.356 nan 8.150 nan 0.000 0.446 142 D N 0.189 120.589 120.400 0.001 0.000 2.369 142 D HA 0.258 4.898 4.640 0.001 0.000 0.241 142 D C 0.400 176.623 176.300 -0.128 0.000 1.271 142 D CA 0.068 54.039 54.000 -0.049 0.000 0.942 142 D CB 0.499 41.278 40.800 -0.036 0.000 1.129 142 D HN 0.512 nan 8.370 nan 0.000 0.476 143 K N 0.441 120.767 120.400 -0.124 0.000 2.120 143 K HA 0.057 4.378 4.320 0.001 0.000 0.245 143 K C 0.418 176.902 176.600 -0.194 0.000 1.024 143 K CA -0.083 56.100 56.287 -0.172 0.000 0.906 143 K CB 0.571 33.002 32.500 -0.115 0.000 1.051 143 K HN 0.654 nan 8.250 nan 0.000 0.491 144 Q N -0.545 119.123 119.800 -0.220 0.000 2.306 144 Q HA -0.327 4.013 4.340 0.001 0.000 0.149 144 Q C 0.181 176.015 176.000 -0.277 0.000 0.719 144 Q CA 1.724 57.408 55.803 -0.199 0.000 1.328 144 Q CB -1.043 27.614 28.738 -0.135 0.000 1.281 144 Q HN 0.825 nan 8.270 nan 0.000 0.978 145 N N -0.251 118.221 118.700 -0.381 0.000 2.415 145 N HA 0.049 4.789 4.740 0.001 0.000 0.174 145 N C 0.977 176.046 175.510 -0.736 0.000 1.048 145 N CA 0.636 53.288 53.050 -0.663 0.000 0.895 145 N CB -0.116 37.887 38.487 -0.806 0.000 1.036 145 N HN 0.262 nan 8.380 nan 0.000 0.449 146 N N 1.751 120.115 118.700 -0.561 0.000 2.061 146 N HA -0.109 4.631 4.740 0.001 0.000 0.193 146 N C -0.978 174.288 175.510 -0.406 0.000 1.030 146 N CA 1.368 54.058 53.050 -0.600 0.000 0.856 146 N CB -1.389 36.395 38.487 -1.170 0.000 1.023 146 N HN 0.246 nan 8.380 nan 0.000 0.424 147 P HA -0.081 nan 4.420 nan 0.000 0.215 147 P C 1.129 178.516 177.300 0.145 0.000 1.157 147 P CA 1.828 64.951 63.100 0.039 0.000 0.868 147 P CB -0.095 31.603 31.700 -0.003 0.000 0.788 148 A N -1.366 121.455 122.820 0.001 0.000 1.877 148 A HA -0.222 4.099 4.320 0.001 0.000 0.216 148 A C 2.038 179.832 177.584 0.350 0.000 1.186 148 A CA 1.487 53.601 52.037 0.128 0.000 0.620 148 A CB -1.970 17.039 19.000 0.015 0.000 0.822 148 A HN 0.103 nan 8.150 nan 0.000 0.443 149 Y N -1.332 119.065 120.300 0.162 0.000 2.274 149 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 149 Y C 2.110 178.136 175.900 0.210 0.000 1.145 149 Y CA 0.329 58.524 58.100 0.159 0.000 1.203 149 Y CB -1.260 37.227 38.460 0.045 0.000 0.984 149 Y HN 0.468 nan 8.280 nan 0.000 0.533 150 F N 1.415 121.530 119.950 0.274 0.000 2.113 150 F HA -0.140 4.387 4.527 0.001 0.000 0.297 150 F C 2.097 178.001 175.800 0.174 0.000 1.103 150 F CA 1.601 59.743 58.000 0.236 0.000 1.248 150 F CB -0.203 38.986 39.000 0.315 0.000 0.999 150 F HN -0.123 nan 8.300 nan 0.000 0.475 151 E N -0.394 119.809 120.200 0.006 0.000 2.110 151 E HA -0.256 4.094 4.350 0.001 0.000 0.193 151 E C 2.119 178.582 176.600 -0.228 0.000 0.988 151 E CA 1.558 57.840 56.400 -0.198 0.000 0.804 151 E CB -0.929 28.740 29.700 -0.052 0.000 0.745 151 E HN 0.631 nan 8.360 nan 0.000 0.458 152 W N 1.026 122.307 121.300 -0.031 0.000 2.436 152 W HA -0.050 4.610 4.660 0.000 0.000 0.284 152 W C 2.515 178.996 176.519 -0.063 0.000 1.225 152 W CA 1.289 58.622 57.345 -0.021 0.000 1.271 152 W CB -0.222 29.257 29.460 0.033 0.000 1.114 152 W HN 0.075 nan 8.180 nan 0.000 0.559 153 A N -0.068 122.814 122.820 0.102 0.000 1.883 153 A HA -0.214 4.106 4.320 0.001 0.000 0.217 153 A C 1.964 179.514 177.584 -0.057 0.000 1.186 153 A CA 1.507 53.556 52.037 0.020 0.000 0.624 153 A CB -1.090 17.910 19.000 -0.001 0.000 0.822 153 A HN 0.283 nan 8.150 nan 0.000 0.444 154 L N -0.920 120.156 121.223 -0.246 0.000 2.012 154 L HA -0.206 4.134 4.340 0.001 0.000 0.210 154 L C 2.664 179.452 176.870 -0.137 0.000 1.073 154 L CA 1.678 56.369 54.840 -0.249 0.000 0.748 154 L CB -0.334 41.473 42.059 -0.420 0.000 0.891 154 L HN 0.313 nan 8.230 nan 0.000 0.431 155 K N 0.364 120.663 120.400 -0.169 0.000 2.152 155 K HA -0.133 4.187 4.320 0.001 0.000 0.206 155 K C 1.581 178.178 176.600 -0.006 0.000 1.048 155 K CA 1.313 57.504 56.287 -0.161 0.000 0.933 155 K CB -0.218 32.046 32.500 -0.394 0.000 0.721 155 K HN 0.348 nan 8.250 nan 0.000 0.447 156 L N 0.493 121.781 121.223 0.109 0.000 2.791 156 L HA 0.117 4.457 4.340 0.001 0.000 0.239 156 L C 0.456 177.462 176.870 0.226 0.000 1.203 156 L CA -0.305 54.673 54.840 0.231 0.000 1.002 156 L CB 0.540 42.847 42.059 0.414 0.000 1.295 156 L HN -0.125 nan 8.230 nan 0.000 0.504 157 S N 0.012 115.779 115.700 0.111 0.000 2.768 157 S HA 0.821 5.292 4.470 0.001 0.000 0.300 157 S C -0.321 174.310 174.600 0.053 0.000 1.122 157 S CA -0.707 57.551 58.200 0.097 0.000 0.995 157 S CB 1.696 64.927 63.200 0.051 0.000 1.195 157 S HN 0.341 nan 8.310 nan 0.000 0.547 158 R N -1.002 119.527 120.500 0.048 0.000 2.764 158 R HA 0.600 4.940 4.340 0.001 0.000 0.270 158 R C -3.575 172.743 176.300 0.030 0.000 1.014 158 R CA -2.048 54.070 56.100 0.030 0.000 0.904 158 R CB -1.055 29.262 30.300 0.028 0.000 1.236 158 R HN 0.207 nan 8.270 nan 0.000 0.466 159 P HA 0.144 nan 4.420 nan 0.000 0.263 159 P C 0.414 177.734 177.300 0.033 0.000 1.195 159 P CA 1.659 64.773 63.100 0.024 0.000 0.762 159 P CB 0.704 32.414 31.700 0.018 0.000 0.799 160 G N 1.703 110.524 108.800 0.036 0.000 2.232 160 G HA2 -0.210 3.750 3.960 0.001 0.000 0.226 160 G HA3 -0.210 3.750 3.960 0.001 0.000 0.226 160 G C 0.418 175.349 174.900 0.052 0.000 0.996 160 G CA -0.158 44.968 45.100 0.043 0.000 0.626 160 G HN 0.568 nan 8.290 nan 0.000 0.509 161 T N 1.492 116.078 114.554 0.054 0.000 2.934 161 T HA 0.405 4.755 4.350 0.001 0.000 0.306 161 T C 0.570 175.279 174.700 0.016 0.000 1.042 161 T CA 0.472 62.608 62.100 0.060 0.000 1.145 161 T CB 1.825 70.736 68.868 0.072 0.000 0.982 161 T HN 0.497 nan 8.240 nan 0.000 0.544 162 V N 5.330 125.215 119.914 -0.048 0.000 2.472 162 V HA 0.472 4.592 4.120 0.001 0.000 0.290 162 V C 0.179 176.081 176.094 -0.320 0.000 1.037 162 V CA -0.612 61.575 62.300 -0.189 0.000 0.908 162 V CB 1.306 32.939 31.823 -0.317 0.000 0.985 162 V HN 0.716 nan 8.190 nan 0.000 0.454 163 I N 5.744 126.218 120.570 -0.159 0.000 2.447 163 I HA 0.456 4.627 4.170 0.001 0.000 0.287 163 I C -1.000 175.145 176.117 0.047 0.000 1.023 163 I CA -0.458 60.809 61.300 -0.054 0.000 1.083 163 I CB 1.806 39.874 38.000 0.113 0.000 1.245 163 I HN 0.312 nan 8.210 nan 0.000 0.434 164 I N 4.948 125.576 120.570 0.097 0.000 2.404 164 I HA 0.573 4.743 4.170 0.001 0.000 0.293 164 I C 0.446 176.771 176.117 0.346 0.000 0.992 164 I CA -0.450 61.045 61.300 0.325 0.000 1.149 164 I CB 1.506 39.791 38.000 0.476 0.000 1.315 164 I HN 0.630 nan 8.210 nan 0.000 0.446 165 G N 4.532 113.537 108.800 0.342 0.000 2.723 165 G HA2 0.506 4.466 3.960 0.001 0.000 0.295 165 G HA3 0.506 4.466 3.960 0.001 0.000 0.295 165 G C -1.180 173.894 174.900 0.289 0.000 1.464 165 G CA -0.439 44.803 45.100 0.237 0.000 1.012 165 G HN 0.467 nan 8.290 nan 0.000 0.522 166 D N 0.525 121.018 120.400 0.155 0.000 2.345 166 D HA 0.203 4.843 4.640 0.001 0.000 0.247 166 D C 1.006 177.410 176.300 0.173 0.000 1.108 166 D CA -0.023 54.110 54.000 0.223 0.000 0.894 166 D CB 1.946 42.831 40.800 0.142 0.000 1.203 166 D HN 0.451 nan 8.370 nan 0.000 0.430 167 N N 0.925 119.756 118.700 0.218 0.000 2.514 167 N HA 0.218 4.958 4.740 0.001 0.000 0.232 167 N C -0.785 174.793 175.510 0.114 0.000 1.107 167 N CA -0.157 52.982 53.050 0.149 0.000 1.174 167 N CB 0.604 39.220 38.487 0.214 0.000 1.545 167 N HN 0.100 nan 8.380 nan 0.000 0.591 168 V N 1.612 121.613 119.914 0.146 0.000 2.864 168 V HA 0.443 4.563 4.120 0.001 0.000 0.314 168 V C -0.399 175.773 176.094 0.130 0.000 1.073 168 V CA -0.815 61.554 62.300 0.114 0.000 0.956 168 V CB 1.965 33.846 31.823 0.096 0.000 1.023 168 V HN 0.032 nan 8.190 nan 0.000 0.435 169 V N 3.139 123.117 119.914 0.108 0.000 2.465 169 V HA 0.388 4.508 4.120 0.001 0.000 0.279 169 V C 0.361 176.521 176.094 0.110 0.000 1.045 169 V CA -0.484 61.883 62.300 0.112 0.000 0.938 169 V CB 1.145 33.017 31.823 0.082 0.000 0.986 169 V HN 0.779 nan 8.190 nan 0.000 0.467 170 R N 3.612 124.200 120.500 0.146 0.000 2.755 170 R HA 0.220 4.561 4.340 0.001 0.000 0.268 170 R C 0.380 176.783 176.300 0.171 0.000 1.295 170 R CA -0.161 56.024 56.100 0.142 0.000 1.379 170 R CB 0.352 30.735 30.300 0.138 0.000 1.170 170 R HN 0.836 nan 8.270 nan 0.000 0.584 171 E N 1.342 121.610 120.200 0.113 0.000 2.422 171 E HA 0.228 4.578 4.350 0.001 0.000 0.267 171 E C 0.099 176.755 176.600 0.092 0.000 1.466 171 E CA -0.474 55.985 56.400 0.100 0.000 1.767 171 E CB 0.547 30.281 29.700 0.057 0.000 1.471 171 E HN 0.533 nan 8.360 nan 0.000 0.446 172 G N 0.616 109.481 108.800 0.108 0.000 2.402 172 G HA2 -0.054 3.906 3.960 0.001 0.000 0.301 172 G HA3 -0.054 3.906 3.960 0.001 0.000 0.301 172 G C -0.218 174.719 174.900 0.061 0.000 1.615 172 G CA -0.672 44.476 45.100 0.080 0.000 0.889 172 G HN -0.026 nan 8.290 nan 0.000 0.647 173 E N -0.014 120.215 120.200 0.049 0.000 2.001 173 E HA -0.041 4.309 4.350 0.001 0.000 0.195 173 E C 1.881 178.487 176.600 0.011 0.000 1.002 173 E CA 1.452 57.864 56.400 0.021 0.000 0.819 173 E CB -0.381 29.335 29.700 0.026 0.000 0.769 173 E HN 0.438 nan 8.360 nan 0.000 0.454 174 V N 0.702 120.626 119.914 0.016 0.000 3.698 174 V HA 0.142 4.262 4.120 0.001 0.000 0.280 174 V C 1.496 177.599 176.094 0.015 0.000 0.995 174 V CA 0.129 62.435 62.300 0.011 0.000 1.000 174 V CB 0.028 31.858 31.823 0.012 0.000 1.248 174 V HN 0.447 nan 8.190 nan 0.000 0.429 188 R N 2.015 122.614 120.500 0.164 0.000 2.113 188 R HA -0.094 4.246 4.340 0.001 0.000 0.244 188 R C 1.935 178.305 176.300 0.116 0.000 1.142 188 R CA 1.617 57.803 56.100 0.144 0.000 0.953 188 R CB -0.568 29.779 30.300 0.077 0.000 0.860 188 R HN 0.376 nan 8.270 nan 0.000 0.438 189 R N -0.007 120.545 120.500 0.087 0.000 2.115 189 R HA -0.059 4.282 4.340 0.001 0.000 0.230 189 R C 2.110 178.463 176.300 0.088 0.000 1.111 189 R CA 0.947 57.088 56.100 0.068 0.000 0.976 189 R CB -0.914 29.417 30.300 0.051 0.000 0.870 189 R HN 0.295 nan 8.270 nan 0.000 0.445 190 F N 0.947 120.825 119.950 -0.120 0.000 2.102 190 F HA -0.182 4.346 4.527 0.000 0.000 0.298 190 F C 1.698 177.325 175.800 -0.288 0.000 1.105 190 F CA 1.037 58.892 58.000 -0.243 0.000 1.239 190 F CB -0.603 38.178 39.000 -0.365 0.000 0.991 190 F HN -0.104 nan 8.300 nan 0.000 0.474 191 Y N 0.662 120.805 120.300 -0.261 0.000 2.439 191 Y HA -0.085 4.465 4.550 0.001 0.000 0.292 191 Y C 2.382 178.129 175.900 -0.256 0.000 1.130 191 Y CA 1.395 59.266 58.100 -0.382 0.000 1.254 191 Y CB -0.766 37.555 38.460 -0.231 0.000 1.000 191 Y HN 0.208 nan 8.280 nan 0.000 0.554 192 E N -0.123 120.070 120.200 -0.011 0.000 2.152 192 E HA -0.156 4.194 4.350 0.001 0.000 0.192 192 E C 2.159 178.729 176.600 -0.049 0.000 0.983 192 E CA 0.541 56.932 56.400 -0.016 0.000 0.818 192 E CB -0.182 29.526 29.700 0.012 0.000 0.758 192 E HN 0.399 nan 8.360 nan 0.000 0.467 193 L N 1.101 122.278 121.223 -0.077 0.000 1.994 193 L HA -0.200 4.141 4.340 0.001 0.000 0.208 193 L C 2.110 178.897 176.870 -0.138 0.000 1.071 193 L CA 1.153 55.957 54.840 -0.059 0.000 0.745 193 L CB -0.163 41.896 42.059 -0.001 0.000 0.892 193 L HN 0.178 nan 8.230 nan 0.000 0.431 194 I N 0.717 121.068 120.570 -0.363 0.000 2.163 194 I HA -0.260 3.910 4.170 0.001 0.000 0.243 194 I C 2.940 178.970 176.117 -0.145 0.000 1.085 194 I CA 1.583 62.639 61.300 -0.406 0.000 1.347 194 I CB -1.893 35.764 38.000 -0.571 0.000 1.044 194 I HN 0.297 nan 8.210 nan 0.000 0.408 195 A N 0.800 123.554 122.820 -0.110 0.000 1.978 195 A HA -0.048 4.272 4.320 0.001 0.000 0.220 195 A C 2.302 179.872 177.584 -0.023 0.000 1.170 195 A CA 1.723 53.729 52.037 -0.052 0.000 0.636 195 A CB -0.625 18.350 19.000 -0.043 0.000 0.810 195 A HN 0.438 nan 8.150 nan 0.000 0.448 196 A N -0.929 121.881 122.820 -0.018 0.000 2.278 196 A HA 0.293 4.613 4.320 0.001 0.000 0.212 196 A C 0.683 178.288 177.584 0.035 0.000 1.213 196 A CA 0.624 52.666 52.037 0.009 0.000 0.840 196 A CB -0.160 18.847 19.000 0.012 0.000 0.866 196 A HN 0.330 nan 8.150 nan 0.000 0.489 197 E N 0.320 120.551 120.200 0.052 0.000 2.121 197 E HA 0.409 4.759 4.350 0.001 0.000 0.255 197 E C -2.203 174.444 176.600 0.079 0.000 0.906 197 E CA -2.502 53.961 56.400 0.104 0.000 0.745 197 E CB 1.008 30.857 29.700 0.248 0.000 1.155 197 E HN 0.069 nan 8.360 nan 0.000 0.424 198 P HA -0.087 nan 4.420 nan 0.000 0.219 198 P C 0.564 177.887 177.300 0.038 0.000 1.146 198 P CA 0.876 63.997 63.100 0.034 0.000 0.808 198 P CB 0.263 31.976 31.700 0.022 0.000 0.779 199 R N -0.437 120.090 120.500 0.045 0.000 2.339 199 R HA 0.072 4.412 4.340 0.001 0.000 0.199 199 R C 0.604 176.936 176.300 0.054 0.000 1.018 199 R CA 0.361 56.482 56.100 0.035 0.000 1.036 199 R CB -0.321 29.986 30.300 0.010 0.000 0.899 199 R HN 0.217 nan 8.270 nan 0.000 0.473 200 V N -4.446 115.519 119.914 0.086 0.000 3.078 200 V HA 0.604 4.724 4.120 0.001 0.000 0.311 200 V C -0.821 175.316 176.094 0.071 0.000 1.138 200 V CA -1.008 61.352 62.300 0.101 0.000 1.007 200 V CB 2.277 34.221 31.823 0.202 0.000 1.045 200 V HN -0.141 nan 8.190 nan 0.000 0.432 201 S N 1.511 117.247 115.700 0.059 0.000 2.502 201 S HA 0.939 5.410 4.470 0.001 0.000 0.304 201 S C -0.375 174.247 174.600 0.037 0.000 1.097 201 S CA 0.323 58.544 58.200 0.035 0.000 1.045 201 S CB 1.043 64.260 63.200 0.028 0.000 1.019 201 S HN 2.122 nan 8.310 nan 0.000 0.481 202 A N 2.853 125.681 122.820 0.014 0.000 2.593 202 A HA 0.912 5.232 4.320 0.001 0.000 0.290 202 A C -0.385 177.187 177.584 -0.021 0.000 1.126 202 A CA -0.686 51.357 52.037 0.010 0.000 0.695 202 A CB 1.717 20.719 19.000 0.003 0.000 1.290 202 A HN 0.752 nan 8.150 nan 0.000 0.414 203 T N -1.151 113.390 114.554 -0.023 0.000 2.812 203 T HA 0.750 5.100 4.350 0.001 0.000 0.294 203 T C -1.174 173.460 174.700 -0.109 0.000 1.159 203 T CA 0.275 62.331 62.100 -0.074 0.000 1.008 203 T CB 1.599 70.431 68.868 -0.060 0.000 1.289 203 T HN 2.045 nan 8.240 nan 0.000 0.514 204 A N 2.071 124.771 122.820 -0.199 0.000 2.355 204 A HA 0.885 5.205 4.320 0.001 0.000 0.317 204 A C -1.311 176.051 177.584 -0.371 0.000 1.094 204 A CA -0.602 51.268 52.037 -0.278 0.000 0.764 204 A CB 0.694 19.465 19.000 -0.382 0.000 1.230 204 A HN 0.771 nan 8.150 nan 0.000 0.448 205 L N 0.629 121.479 121.223 -0.622 0.000 2.322 205 L HA 0.781 5.122 4.340 0.001 0.000 0.252 205 L C -0.244 176.137 176.870 -0.814 0.000 1.055 205 L CA -0.901 53.498 54.840 -0.736 0.000 0.849 205 L CB 2.151 43.646 42.059 -0.939 0.000 1.446 205 L HN 0.925 nan 8.230 nan 0.000 0.416 206 Q N -0.833 118.688 119.800 -0.466 0.000 2.462 206 Q HA 0.755 5.096 4.340 0.001 0.000 0.285 206 Q C -1.498 174.566 176.000 0.108 0.000 1.035 206 Q CA -0.703 55.036 55.803 -0.106 0.000 0.799 206 Q CB 2.700 31.418 28.738 -0.033 0.000 1.452 206 Q HN 0.521 nan 8.270 nan 0.000 0.404 207 T N 0.280 115.004 114.554 0.284 0.000 2.894 207 T HA 0.382 4.732 4.350 0.001 0.000 0.309 207 T C -1.397 173.397 174.700 0.157 0.000 1.208 207 T CA -0.499 61.731 62.100 0.217 0.000 1.016 207 T CB 1.999 70.964 68.868 0.163 0.000 1.192 207 T HN 0.573 nan 8.240 nan 0.000 0.491 208 V N 2.946 122.855 119.914 -0.009 0.000 2.924 208 V HA 0.810 4.930 4.120 0.001 0.000 0.305 208 V C 0.736 176.705 176.094 -0.210 0.000 1.073 208 V CA 1.059 63.124 62.300 -0.392 0.000 1.098 208 V CB 1.003 32.554 31.823 -0.453 0.000 1.000 208 V HN 1.104 nan 8.190 nan 0.000 0.484 209 G N 2.216 110.866 108.800 -0.250 0.000 2.866 209 G HA2 0.441 4.401 3.960 0.001 0.000 0.289 209 G HA3 0.441 4.401 3.960 0.001 0.000 0.289 209 G C 0.644 175.465 174.900 -0.131 0.000 1.396 209 G CA 0.260 45.283 45.100 -0.129 0.000 0.848 209 G HN 1.074 nan 8.290 nan 0.000 0.515 210 S N -0.697 114.943 115.700 -0.101 0.000 2.368 210 S HA -0.050 4.420 4.470 0.001 0.000 0.225 210 S C 1.103 175.654 174.600 -0.081 0.000 1.030 210 S CA 1.154 59.300 58.200 -0.090 0.000 0.999 210 S CB -0.143 62.994 63.200 -0.105 0.000 0.844 210 S HN 0.408 nan 8.310 nan 0.000 0.459 211 K N 1.975 122.328 120.400 -0.078 0.000 3.045 211 K HA 0.541 4.861 4.320 0.001 0.000 0.214 211 K C 0.305 176.890 176.600 -0.024 0.000 1.213 211 K CA 0.058 56.316 56.287 -0.048 0.000 1.111 211 K CB 0.513 32.983 32.500 -0.049 0.000 1.454 211 K HN 0.548 nan 8.250 nan 0.000 0.498 212 G N 0.488 109.258 108.800 -0.049 0.000 2.466 212 G HA2 -0.225 3.735 3.960 0.001 0.000 0.316 212 G HA3 -0.225 3.735 3.960 0.001 0.000 0.316 212 G C -1.547 173.296 174.900 -0.095 0.000 1.270 212 G CA -1.030 44.069 45.100 -0.002 0.000 0.982 212 G HN 0.173 nan 8.290 nan 0.000 0.506 213 Y N 0.904 121.232 120.300 0.047 0.000 2.323 213 Y HA 0.525 5.076 4.550 0.000 0.000 0.331 213 Y C 0.380 176.326 175.900 0.077 0.000 1.092 213 Y CA -0.216 57.917 58.100 0.055 0.000 1.150 213 Y CB 1.472 39.955 38.460 0.037 0.000 1.200 213 Y HN 0.448 nan 8.280 nan 0.000 0.472 214 D N 1.690 122.227 120.400 0.228 0.000 2.316 214 D HA 0.359 4.999 4.640 0.001 0.000 0.245 214 D C 0.146 176.648 176.300 0.336 0.000 1.171 214 D CA 0.030 54.177 54.000 0.245 0.000 0.856 214 D CB 1.051 41.980 40.800 0.214 0.000 1.090 214 D HN 0.721 nan 8.370 nan 0.000 0.476 215 G N 1.801 110.768 108.800 0.278 0.000 2.356 215 G HA2 0.572 4.533 3.960 0.001 0.000 0.298 215 G HA3 0.572 4.533 3.960 0.001 0.000 0.298 215 G C -0.779 174.337 174.900 0.362 0.000 1.145 215 G CA -0.552 44.680 45.100 0.220 0.000 0.850 215 G HN 0.401 nan 8.290 nan 0.000 0.487 216 F N 1.048 121.069 119.950 0.118 0.000 2.668 216 F HA 0.708 5.235 4.527 0.000 0.000 0.309 216 F C -0.923 174.969 175.800 0.155 0.000 1.117 216 F CA -1.742 56.351 58.000 0.154 0.000 0.951 216 F CB 1.181 40.269 39.000 0.146 0.000 1.323 216 F HN 0.549 nan 8.300 nan 0.000 0.451 220 V N 1.225 121.181 119.914 0.070 0.000 2.531 220 V HA 0.490 4.610 4.120 0.001 0.000 0.301 220 V C 0.029 176.157 176.094 0.055 0.000 1.034 220 V CA -0.757 61.574 62.300 0.051 0.000 0.865 220 V CB 1.702 33.553 31.823 0.046 0.000 0.995 220 V HN 0.862 nan 8.190 nan 0.000 0.424 221 V N 5.214 125.155 119.914 0.046 0.000 2.521 221 V HA 0.167 4.287 4.120 0.001 0.000 0.286 221 V C 0.725 176.838 176.094 0.033 0.000 1.034 221 V CA -0.240 62.083 62.300 0.038 0.000 1.045 221 V CB 0.422 32.260 31.823 0.024 0.000 0.974 221 V HN 0.834 nan 8.190 nan 0.000 0.480 222 K N 0.000 120.418 120.400 0.030 0.000 2.780 222 K HA 0.000 4.320 4.320 0.001 0.000 0.191 222 K CA 0.000 56.301 56.287 0.024 0.000 0.838 222 K CB 0.000 32.514 32.500 0.023 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543