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 3gya_1_A DATA FIRST_RESID 2 DATA SEQUENCE DVTIERVNDF DGYNWLPLLA KSSQEGFQLV ERXLRNRREE SFQEDGEAXF DATA SEQUENCE VALSTTNQVL ACGGYXKQSG QARTGRIRHV YVLPEARSHG IGTALLEKIX DATA SEQUENCE SEAFLTYDRL VLYSEQADPF YQGLGFQLVS GEKITHTLDK TAFADS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.285 176.300 -0.025 0.000 2.045 2 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 2 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 3 V N -1.232 118.674 119.914 -0.013 0.000 3.130 3 V HA 0.972 5.093 4.120 0.001 0.000 0.310 3 V C -0.190 175.904 176.094 -0.000 0.000 1.158 3 V CA -0.806 61.488 62.300 -0.010 0.000 1.029 3 V CB 1.982 33.798 31.823 -0.010 0.000 1.057 3 V HN 0.613 nan 8.190 nan 0.000 0.436 4 T N 0.194 114.751 114.554 0.006 0.000 2.855 4 T HA 0.793 5.144 4.350 0.001 0.000 0.281 4 T C -0.489 174.225 174.700 0.024 0.000 1.007 4 T CA -0.518 61.592 62.100 0.016 0.000 1.009 4 T CB 1.379 70.261 68.868 0.023 0.000 0.983 4 T HN 0.734 nan 8.240 nan 0.000 0.455 5 I N 2.114 122.699 120.570 0.026 0.000 2.354 5 I HA 0.466 4.637 4.170 0.001 0.000 0.292 5 I C 0.211 176.390 176.117 0.103 0.000 0.989 5 I CA -0.602 60.723 61.300 0.042 0.000 1.188 5 I CB 1.532 39.517 38.000 -0.025 0.000 1.342 5 I HN 0.768 nan 8.210 nan 0.000 0.457 6 E N 6.556 126.859 120.200 0.172 0.000 2.266 6 E HA 0.359 4.709 4.350 0.001 0.000 0.268 6 E C -0.783 175.995 176.600 0.297 0.000 0.879 6 E CA -0.971 55.553 56.400 0.207 0.000 0.762 6 E CB 1.973 31.762 29.700 0.149 0.000 1.199 6 E HN 0.470 nan 8.360 nan 0.000 0.422 7 R N 2.960 123.623 120.500 0.272 0.000 2.442 7 R HA 0.175 4.515 4.340 0.001 0.000 0.291 7 R C -0.866 175.401 176.300 -0.055 0.000 1.069 7 R CA -0.299 55.809 56.100 0.014 0.000 1.022 7 R CB 0.680 30.993 30.300 0.022 0.000 0.976 7 R HN 0.287 nan 8.270 nan 0.000 0.443 8 V N 6.074 125.853 119.914 -0.225 0.000 2.405 8 V HA 0.043 4.163 4.120 0.001 0.000 0.264 8 V C 0.547 176.514 176.094 -0.212 0.000 1.048 8 V CA 0.218 62.380 62.300 -0.229 0.000 0.966 8 V CB 0.881 32.365 31.823 -0.565 0.000 1.015 8 V HN 0.913 nan 8.190 nan 0.000 0.477 9 N N 2.622 121.283 118.700 -0.065 0.000 2.368 9 N HA 0.063 4.804 4.740 0.001 0.000 0.178 9 N C -0.046 175.465 175.510 0.002 0.000 1.076 9 N CA 0.037 53.067 53.050 -0.034 0.000 0.889 9 N CB 0.544 39.032 38.487 0.002 0.000 1.040 9 N HN 0.674 nan 8.380 nan 0.000 0.463 10 D N -0.454 119.963 120.400 0.029 0.000 2.330 10 D HA 0.138 4.779 4.640 0.001 0.000 0.249 10 D C -0.079 176.353 176.300 0.221 0.000 1.306 10 D CA -0.640 53.418 54.000 0.096 0.000 0.956 10 D CB 0.056 40.877 40.800 0.036 0.000 1.261 10 D HN -0.134 nan 8.370 nan 0.000 0.544 11 F N 1.035 121.165 119.950 0.301 0.000 2.236 11 F HA -0.114 4.414 4.527 0.001 0.000 0.302 11 F C 1.843 177.962 175.800 0.533 0.000 1.073 11 F CA 1.121 59.404 58.000 0.471 0.000 1.336 11 F CB 0.141 39.264 39.000 0.205 0.000 1.040 11 F HN 0.378 nan 8.300 nan 0.000 0.507 12 D N -0.704 119.955 120.400 0.431 0.000 2.363 12 D HA -0.006 4.634 4.640 0.001 0.000 0.226 12 D C 2.227 178.612 176.300 0.142 0.000 1.020 12 D CA 0.852 55.021 54.000 0.283 0.000 0.892 12 D CB -0.309 40.595 40.800 0.173 0.000 0.900 12 D HN 0.360 nan 8.370 nan 0.000 0.531 13 G N -0.570 108.244 108.800 0.023 0.000 3.042 13 G HA2 0.035 3.996 3.960 0.001 0.000 0.212 13 G HA3 0.035 3.996 3.960 0.001 0.000 0.212 13 G C -0.004 174.575 174.900 -0.534 0.000 1.166 13 G CA -0.043 44.883 45.100 -0.290 0.000 0.767 13 G HN 0.133 nan 8.290 nan 0.000 0.546 14 Y N -0.936 119.317 120.300 -0.079 0.000 2.524 14 Y HA 0.442 4.992 4.550 0.000 0.000 0.344 14 Y C -0.293 175.405 175.900 -0.337 0.000 1.012 14 Y CA -1.757 56.134 58.100 -0.349 0.000 1.068 14 Y CB 1.423 39.381 38.460 -0.837 0.000 1.249 14 Y HN -0.090 nan 8.280 nan 0.000 0.468 15 N N 1.555 120.161 118.700 -0.155 0.000 2.439 15 N HA 0.058 4.799 4.740 0.001 0.000 0.243 15 N C -0.680 174.755 175.510 -0.125 0.000 1.088 15 N CA -0.480 52.528 53.050 -0.070 0.000 0.940 15 N CB 0.199 38.670 38.487 -0.028 0.000 1.180 15 N HN 0.706 nan 8.380 nan 0.000 0.505 16 W N 3.091 124.456 121.300 0.107 0.000 3.139 16 W HA 0.260 4.921 4.660 0.001 0.000 0.260 16 W C 1.605 178.152 176.519 0.046 0.000 1.312 16 W CA -0.340 57.051 57.345 0.077 0.000 1.606 16 W CB 0.131 29.635 29.460 0.074 0.000 1.118 16 W HN 0.468 nan 8.180 nan 0.000 0.675 17 L N 0.885 122.236 121.223 0.214 0.000 2.046 17 L HA -0.158 4.182 4.340 0.001 0.000 0.208 17 L C -0.280 176.659 176.870 0.115 0.000 1.077 17 L CA 1.321 56.246 54.840 0.142 0.000 0.747 17 L CB -1.912 40.205 42.059 0.097 0.000 0.896 17 L HN -0.096 nan 8.230 nan 0.000 0.432 18 P HA -0.182 nan 4.420 nan 0.000 0.216 18 P C 1.792 179.169 177.300 0.128 0.000 1.153 18 P CA 1.127 64.283 63.100 0.094 0.000 0.848 18 P CB 0.103 31.845 31.700 0.069 0.000 0.787 19 L N -1.335 119.987 121.223 0.165 0.000 2.056 19 L HA -0.110 4.230 4.340 0.001 0.000 0.207 19 L C 2.357 179.276 176.870 0.080 0.000 1.078 19 L CA 1.586 56.548 54.840 0.202 0.000 0.749 19 L CB -1.230 41.009 42.059 0.300 0.000 0.901 19 L HN -0.122 nan 8.230 nan 0.000 0.433 20 L N -1.397 119.882 121.223 0.095 0.000 2.046 20 L HA -0.224 4.117 4.340 0.001 0.000 0.208 20 L C 2.600 179.476 176.870 0.011 0.000 1.077 20 L CA 1.292 56.144 54.840 0.021 0.000 0.747 20 L CB -0.742 41.346 42.059 0.049 0.000 0.896 20 L HN 0.319 nan 8.230 nan 0.000 0.432 21 A N -0.408 122.442 122.820 0.049 0.000 1.873 21 A HA -0.163 4.157 4.320 0.001 0.000 0.215 21 A C 2.318 179.938 177.584 0.060 0.000 1.186 21 A CA 1.336 53.402 52.037 0.048 0.000 0.616 21 A CB -0.272 18.762 19.000 0.056 0.000 0.823 21 A HN 0.174 nan 8.150 nan 0.000 0.442 22 K N 0.692 121.150 120.400 0.098 0.000 2.057 22 K HA -0.108 4.213 4.320 0.001 0.000 0.206 22 K C 2.460 179.168 176.600 0.180 0.000 1.050 22 K CA 1.679 58.063 56.287 0.162 0.000 0.935 22 K CB -0.795 31.853 32.500 0.247 0.000 0.715 22 K HN 0.677 nan 8.250 nan 0.000 0.439 23 S N 0.589 116.297 115.700 0.013 0.000 2.368 23 S HA -0.135 4.335 4.470 0.001 0.000 0.225 23 S C 2.325 176.957 174.600 0.054 0.000 1.030 23 S CA 1.737 59.850 58.200 -0.144 0.000 0.999 23 S CB -0.448 62.257 63.200 -0.824 0.000 0.844 23 S HN 0.252 nan 8.310 nan 0.000 0.459 24 S N 1.318 117.019 115.700 0.002 0.000 2.370 24 S HA -0.202 4.269 4.470 0.001 0.000 0.226 24 S C 2.219 176.825 174.600 0.011 0.000 1.033 24 S CA 1.493 59.697 58.200 0.007 0.000 1.011 24 S CB -0.696 62.503 63.200 -0.002 0.000 0.852 24 S HN 0.665 nan 8.310 nan 0.000 0.457 25 Q N 0.130 119.950 119.800 0.034 0.000 2.112 25 Q HA -0.146 4.194 4.340 0.001 0.000 0.206 25 Q C 1.896 177.902 176.000 0.010 0.000 0.987 25 Q CA 1.703 57.523 55.803 0.029 0.000 0.858 25 Q CB -0.188 28.583 28.738 0.055 0.000 0.905 25 Q HN 0.695 nan 8.270 nan 0.000 0.420 26 E N -1.307 118.914 120.200 0.036 0.000 2.482 26 E HA -0.011 4.340 4.350 0.001 0.000 0.196 26 E C 0.779 177.197 176.600 -0.303 0.000 1.047 26 E CA 0.355 56.722 56.400 -0.054 0.000 0.869 26 E CB 0.280 30.069 29.700 0.148 0.000 0.836 26 E HN 0.543 nan 8.360 nan 0.000 0.520 27 G N 1.084 109.763 108.800 -0.203 0.000 2.141 27 G HA2 -0.258 3.703 3.960 0.001 0.000 0.242 27 G HA3 -0.258 3.703 3.960 0.001 0.000 0.242 27 G C -0.160 174.592 174.900 -0.246 0.000 0.982 27 G CA -0.276 44.685 45.100 -0.231 0.000 0.662 27 G HN 0.133 nan 8.290 nan 0.000 0.527 28 F N -0.039 119.913 119.950 0.003 0.000 2.404 28 F HA 0.648 5.176 4.527 0.001 0.000 0.339 28 F C 1.207 176.974 175.800 -0.054 0.000 1.105 28 F CA -0.745 57.250 58.000 -0.008 0.000 1.087 28 F CB 1.878 40.866 39.000 -0.019 0.000 1.143 28 F HN -0.078 nan 8.300 nan 0.000 0.491 29 Q N 1.960 121.861 119.800 0.169 0.000 2.282 29 Q HA 0.164 4.504 4.340 0.001 0.000 0.206 29 Q C 2.013 178.035 176.000 0.037 0.000 0.878 29 Q CA 0.054 55.894 55.803 0.061 0.000 0.944 29 Q CB 0.056 28.820 28.738 0.044 0.000 1.100 29 Q HN 0.792 nan 8.270 nan 0.000 0.509 30 L N -3.266 118.005 121.223 0.079 0.000 2.083 30 L HA -0.069 4.271 4.340 0.001 0.000 0.209 30 L C 1.531 178.371 176.870 -0.049 0.000 1.083 30 L CA 1.116 56.018 54.840 0.103 0.000 0.752 30 L CB -0.670 41.483 42.059 0.156 0.000 0.899 30 L HN -0.036 nan 8.230 nan 0.000 0.433 31 V N 0.720 120.544 119.914 -0.150 0.000 2.323 31 V HA -0.218 3.903 4.120 0.001 0.000 0.244 31 V C 2.740 178.679 176.094 -0.259 0.000 1.041 31 V CA 2.013 64.174 62.300 -0.231 0.000 1.025 31 V CB -0.699 30.998 31.823 -0.211 0.000 0.656 31 V HN 0.567 nan 8.190 nan 0.000 0.451 32 E N 0.766 120.862 120.200 -0.175 0.000 2.049 32 E HA -0.225 4.125 4.350 0.001 0.000 0.198 32 E C 1.550 178.037 176.600 -0.188 0.000 1.007 32 E CA 1.019 57.326 56.400 -0.156 0.000 0.809 32 E CB 0.031 29.677 29.700 -0.090 0.000 0.749 32 E HN 0.518 nan 8.360 nan 0.000 0.450 36 R N 0.863 121.189 120.500 -0.290 0.000 2.096 36 R HA -0.073 4.267 4.340 0.001 0.000 0.235 36 R C 1.185 177.372 176.300 -0.187 0.000 1.127 36 R CA 1.728 57.708 56.100 -0.199 0.000 0.968 36 R CB -0.207 30.008 30.300 -0.142 0.000 0.861 36 R HN 0.175 nan 8.270 nan 0.000 0.440 37 N N 0.982 119.563 118.700 -0.199 0.000 2.276 37 N HA -0.025 4.716 4.740 0.001 0.000 0.212 37 N C 1.101 176.503 175.510 -0.181 0.000 1.127 37 N CA -0.039 52.920 53.050 -0.152 0.000 0.834 37 N CB 0.171 38.598 38.487 -0.100 0.000 1.014 37 N HN 0.200 nan 8.380 nan 0.000 0.491 38 R N -0.503 119.827 120.500 -0.282 0.000 2.237 38 R HA 0.034 4.375 4.340 0.001 0.000 0.219 38 R C 1.355 177.544 176.300 -0.185 0.000 1.080 38 R CA 0.731 56.623 56.100 -0.346 0.000 0.995 38 R CB -0.102 29.731 30.300 -0.779 0.000 0.875 38 R HN 0.131 nan 8.270 nan 0.000 0.462 39 R N 0.612 121.031 120.500 -0.135 0.000 2.090 39 R HA -0.049 4.291 4.340 0.001 0.000 0.228 39 R C 2.074 178.331 176.300 -0.071 0.000 1.110 39 R CA 1.712 57.766 56.100 -0.077 0.000 0.973 39 R CB 0.085 30.347 30.300 -0.063 0.000 0.869 39 R HN 0.250 nan 8.270 nan 0.000 0.440 40 E N 0.423 120.570 120.200 -0.088 0.000 2.102 40 E HA -0.004 4.347 4.350 0.001 0.000 0.190 40 E C 0.101 176.627 176.600 -0.124 0.000 0.971 40 E CA 0.648 56.995 56.400 -0.088 0.000 0.821 40 E CB 0.217 29.869 29.700 -0.080 0.000 0.777 40 E HN 0.415 nan 8.360 nan 0.000 0.460 41 E N 0.859 120.965 120.200 -0.156 0.000 2.400 41 E HA 0.184 4.534 4.350 0.001 0.000 0.232 41 E C 0.502 176.960 176.600 -0.236 0.000 0.988 41 E CA 0.030 56.260 56.400 -0.283 0.000 0.823 41 E CB 1.025 30.556 29.700 -0.282 0.000 1.246 41 E HN 0.291 nan 8.360 nan 0.000 0.441 42 S N 1.470 117.082 115.700 -0.147 0.000 2.496 42 S HA -0.062 4.409 4.470 0.001 0.000 0.224 42 S C 0.887 175.670 174.600 0.304 0.000 0.996 42 S CA -0.174 58.079 58.200 0.088 0.000 0.927 42 S CB -0.475 62.764 63.200 0.065 0.000 0.774 42 S HN 0.568 nan 8.310 nan 0.000 0.524 43 F N 0.904 120.881 119.950 0.045 0.000 3.084 43 F HA -0.182 4.346 4.527 0.002 0.000 0.286 43 F C 1.280 177.042 175.800 -0.064 0.000 0.855 43 F CA 0.802 58.786 58.000 -0.026 0.000 1.091 43 F CB -2.027 36.967 39.000 -0.010 0.000 1.177 43 F HN 0.294 nan 8.300 nan 0.000 0.542 44 Q N -0.637 119.200 119.800 0.061 0.000 2.317 44 Q HA 0.144 4.485 4.340 0.001 0.000 0.220 44 Q C 1.007 177.009 176.000 0.002 0.000 0.873 44 Q CA 0.417 56.239 55.803 0.031 0.000 0.936 44 Q CB 0.427 29.195 28.738 0.051 0.000 1.105 44 Q HN 0.415 nan 8.270 nan 0.000 0.520 45 E N 1.425 121.613 120.200 -0.019 0.000 2.342 45 E HA 0.112 4.463 4.350 0.001 0.000 0.257 45 E C -0.355 176.246 176.600 0.001 0.000 1.150 45 E CA -0.331 56.061 56.400 -0.013 0.000 0.926 45 E CB 0.512 30.196 29.700 -0.027 0.000 1.074 45 E HN 0.020 nan 8.360 nan 0.000 0.449 46 D N -0.220 120.188 120.400 0.014 0.000 2.472 46 D HA 0.185 4.826 4.640 0.001 0.000 0.237 46 D C 1.076 177.408 176.300 0.055 0.000 1.141 46 D CA 1.356 55.374 54.000 0.031 0.000 0.875 46 D CB 0.401 41.213 40.800 0.020 0.000 1.192 46 D HN 0.660 nan 8.370 nan 0.000 0.450 47 G N 1.575 110.435 108.800 0.101 0.000 2.143 47 G HA2 -0.243 3.717 3.960 0.001 0.000 0.249 47 G HA3 -0.243 3.717 3.960 0.001 0.000 0.249 47 G C -0.030 175.069 174.900 0.332 0.000 0.981 47 G CA 0.607 45.835 45.100 0.212 0.000 0.665 47 G HN 0.686 nan 8.290 nan 0.000 0.528 48 E N -1.195 119.030 120.200 0.041 0.000 2.383 48 E HA 0.855 5.205 4.350 0.001 0.000 0.275 48 E C -0.336 175.998 176.600 -0.442 0.000 0.918 48 E CA -0.690 55.539 56.400 -0.286 0.000 0.764 48 E CB 2.015 31.626 29.700 -0.148 0.000 1.252 48 E HN 1.436 nan 8.360 nan 0.000 0.449 52 V N -0.417 119.554 119.914 0.095 0.000 2.823 52 V HA 0.998 5.118 4.120 0.001 0.000 0.312 52 V C -0.576 175.526 176.094 0.013 0.000 1.072 52 V CA -1.079 61.203 62.300 -0.029 0.000 0.937 52 V CB 1.477 33.089 31.823 -0.352 0.000 1.013 52 V HN 1.202 nan 8.190 nan 0.000 0.430 53 A N 4.797 127.616 122.820 -0.000 0.000 2.260 53 A HA 0.831 5.152 4.320 0.001 0.000 0.308 53 A C -0.498 177.071 177.584 -0.025 0.000 1.254 53 A CA -0.569 51.468 52.037 -0.000 0.000 0.874 53 A CB 0.296 19.297 19.000 0.001 0.000 1.153 53 A HN 0.926 nan 8.150 nan 0.000 0.527 54 L N 2.898 124.115 121.223 -0.010 0.000 2.307 54 L HA 0.430 4.771 4.340 0.001 0.000 0.284 54 L C 1.038 177.901 176.870 -0.012 0.000 1.023 54 L CA -0.598 54.236 54.840 -0.010 0.000 0.810 54 L CB 1.911 43.981 42.059 0.019 0.000 1.231 54 L HN 0.906 nan 8.230 nan 0.000 0.423 55 S N -0.190 115.497 115.700 -0.021 0.000 2.626 55 S HA 0.039 4.510 4.470 0.001 0.000 0.257 55 S C 1.297 175.885 174.600 -0.020 0.000 1.288 55 S CA 0.095 58.279 58.200 -0.026 0.000 0.980 55 S CB 0.958 64.139 63.200 -0.033 0.000 0.975 55 S HN 0.794 nan 8.310 nan 0.000 0.577 56 T N -2.473 112.066 114.554 -0.024 0.000 3.007 56 T HA -0.048 4.303 4.350 0.001 0.000 0.270 56 T C 1.328 176.018 174.700 -0.018 0.000 1.107 56 T CA 1.231 63.319 62.100 -0.020 0.000 1.118 56 T CB -1.271 67.583 68.868 -0.023 0.000 0.889 56 T HN 0.896 nan 8.240 nan 0.000 0.506 57 T N -0.676 113.866 114.554 -0.021 0.000 3.214 57 T HA 0.261 4.611 4.350 0.001 0.000 0.264 57 T C 0.383 175.071 174.700 -0.019 0.000 1.012 57 T CA -0.655 61.433 62.100 -0.019 0.000 0.901 57 T CB -0.487 68.369 68.868 -0.020 0.000 1.070 57 T HN 0.273 nan 8.240 nan 0.000 0.561 58 N N 2.136 120.826 118.700 -0.017 0.000 2.725 58 N HA -0.146 4.594 4.740 0.001 0.000 0.251 58 N C -0.729 174.770 175.510 -0.019 0.000 1.031 58 N CA 0.735 53.776 53.050 -0.013 0.000 0.720 58 N CB -1.138 37.339 38.487 -0.017 0.000 0.930 58 N HN 0.738 nan 8.380 nan 0.000 0.543 59 Q N -0.478 119.308 119.800 -0.024 0.000 2.274 59 Q HA 0.507 4.847 4.340 0.001 0.000 0.260 59 Q C 0.058 176.030 176.000 -0.047 0.000 0.974 59 Q CA -0.829 54.953 55.803 -0.034 0.000 0.876 59 Q CB 2.037 30.759 28.738 -0.027 0.000 1.297 59 Q HN 0.005 nan 8.270 nan 0.000 0.446 60 V N 4.170 124.034 119.914 -0.084 0.000 2.479 60 V HA -0.016 4.105 4.120 0.001 0.000 0.281 60 V C 0.921 176.984 176.094 -0.052 0.000 1.031 60 V CA 0.597 62.822 62.300 -0.125 0.000 1.038 60 V CB 0.243 31.893 31.823 -0.288 0.000 0.981 60 V HN 0.751 nan 8.190 nan 0.000 0.478 61 L N 3.996 125.198 121.223 -0.035 0.000 2.609 61 L HA 0.588 4.928 4.340 0.001 0.000 0.230 61 L C 0.729 177.600 176.870 0.002 0.000 1.087 61 L CA 0.535 55.367 54.840 -0.012 0.000 0.874 61 L CB 0.298 42.341 42.059 -0.026 0.000 1.114 61 L HN 0.761 nan 8.230 nan 0.000 0.488 62 A N -0.312 122.520 122.820 0.019 0.000 2.601 62 A HA 0.638 4.958 4.320 0.001 0.000 0.291 62 A C -1.361 176.286 177.584 0.105 0.000 1.075 62 A CA -0.538 51.530 52.037 0.052 0.000 0.671 62 A CB 1.154 20.150 19.000 -0.007 0.000 1.277 62 A HN 0.153 nan 8.150 nan 0.000 0.417 63 C N -0.973 118.425 119.300 0.163 0.000 3.173 63 C HA 1.081 5.542 4.460 0.001 0.000 0.310 63 C C 0.114 175.199 174.990 0.159 0.000 1.306 63 C CA -0.060 59.068 59.018 0.184 0.000 1.426 63 C CB 1.108 29.017 27.740 0.282 0.000 1.800 63 C HN 2.680 nan 8.230 nan 0.000 0.470 64 G N -0.310 108.582 108.800 0.153 0.000 2.404 64 G HA2 0.779 4.739 3.960 0.001 0.000 0.298 64 G HA3 0.779 4.739 3.960 0.001 0.000 0.298 64 G C -0.744 174.262 174.900 0.177 0.000 1.577 64 G CA 0.388 45.578 45.100 0.151 0.000 0.847 64 G HN 2.187 nan 8.290 nan 0.000 0.598 65 G N -0.923 107.941 108.800 0.108 0.000 2.664 65 G HA2 0.981 4.942 3.960 0.001 0.000 0.303 65 G HA3 0.981 4.942 3.960 0.001 0.000 0.303 65 G C -1.189 173.859 174.900 0.247 0.000 1.243 65 G CA 0.325 45.504 45.100 0.130 0.000 0.826 65 G HN 2.025 nan 8.290 nan 0.000 0.498 69 Q N 2.297 121.991 119.800 -0.177 0.000 2.293 69 Q HA 0.200 4.540 4.340 0.001 0.000 0.263 69 Q C -0.657 175.312 176.000 -0.052 0.000 1.002 69 Q CA 0.379 56.117 55.803 -0.107 0.000 0.910 69 Q CB 1.353 30.024 28.738 -0.110 0.000 1.185 69 Q HN 0.488 nan 8.270 nan 0.000 0.401 70 S N 3.373 119.047 115.700 -0.043 0.000 2.549 70 S HA 0.410 4.881 4.470 0.001 0.000 0.286 70 S C 1.143 175.733 174.600 -0.016 0.000 1.314 70 S CA 0.897 59.081 58.200 -0.027 0.000 1.062 70 S CB -0.142 63.039 63.200 -0.032 0.000 0.865 70 S HN 1.204 nan 8.310 nan 0.000 0.498 71 G N 3.756 112.553 108.800 -0.005 0.000 2.550 71 G HA2 -0.213 3.748 3.960 0.001 0.000 0.233 71 G HA3 -0.213 3.748 3.960 0.001 0.000 0.233 71 G C -0.213 174.692 174.900 0.009 0.000 1.170 71 G CA 0.456 45.556 45.100 0.000 0.000 0.693 71 G HN 0.812 nan 8.290 nan 0.000 0.512 72 Q N 0.991 120.796 119.800 0.008 0.000 2.245 72 Q HA 0.769 5.109 4.340 0.001 0.000 0.256 72 Q C 0.182 176.201 176.000 0.032 0.000 0.942 72 Q CA -0.055 55.757 55.803 0.016 0.000 0.896 72 Q CB 1.567 30.310 28.738 0.009 0.000 1.272 72 Q HN 1.107 nan 8.270 nan 0.000 0.442 73 A N 2.267 125.113 122.820 0.042 0.000 2.363 73 A HA 0.351 4.672 4.320 0.001 0.000 0.270 73 A C 0.182 177.821 177.584 0.091 0.000 1.121 73 A CA -0.358 51.716 52.037 0.061 0.000 0.800 73 A CB 0.030 19.060 19.000 0.049 0.000 1.052 73 A HN 0.782 nan 8.150 nan 0.000 0.493 74 R N 0.164 120.742 120.500 0.131 0.000 3.405 74 R HA -0.147 4.193 4.340 0.001 0.000 0.258 74 R C -0.625 175.835 176.300 0.267 0.000 1.030 74 R CA 1.265 57.485 56.100 0.200 0.000 0.691 74 R CB -2.335 28.044 30.300 0.133 0.000 1.093 74 R HN 0.709 nan 8.270 nan 0.000 0.448 75 T N -0.602 114.071 114.554 0.199 0.000 2.848 75 T HA 0.578 4.929 4.350 0.001 0.000 0.285 75 T C 0.392 174.861 174.700 -0.385 0.000 0.995 75 T CA -0.194 61.909 62.100 0.005 0.000 0.970 75 T CB 2.049 70.912 68.868 -0.009 0.000 0.976 75 T HN 0.350 nan 8.240 nan 0.000 0.441 76 G N 1.456 109.839 108.800 -0.695 0.000 2.417 76 G HA2 0.659 4.619 3.960 0.001 0.000 0.334 76 G HA3 0.659 4.619 3.960 0.001 0.000 0.334 76 G C -0.980 173.668 174.900 -0.420 0.000 1.150 76 G CA -0.764 43.683 45.100 -1.088 0.000 0.923 76 G HN 0.647 nan 8.290 nan 0.000 0.485 77 R N 1.723 122.061 120.500 -0.270 0.000 2.387 77 R HA 0.455 4.796 4.340 0.001 0.000 0.314 77 R C -0.391 175.888 176.300 -0.035 0.000 0.958 77 R CA -0.717 55.308 56.100 -0.124 0.000 0.846 77 R CB 0.970 31.215 30.300 -0.092 0.000 1.147 77 R HN 0.434 nan 8.270 nan 0.000 0.447 78 I N 5.133 125.673 120.570 -0.050 0.000 2.416 78 I HA 0.244 4.414 4.170 0.001 0.000 0.288 78 I C 0.345 176.434 176.117 -0.047 0.000 1.051 78 I CA 0.047 61.347 61.300 -0.001 0.000 1.375 78 I CB 0.797 38.761 38.000 -0.059 0.000 1.407 78 I HN 0.473 nan 8.210 nan 0.000 0.516 79 R N 4.970 125.455 120.500 -0.026 0.000 2.744 79 R HA 0.432 4.773 4.340 0.001 0.000 0.279 79 R C -0.641 175.563 176.300 -0.159 0.000 0.977 79 R CA -1.036 54.934 56.100 -0.217 0.000 0.906 79 R CB 1.523 31.631 30.300 -0.319 0.000 1.197 79 R HN 0.631 nan 8.270 nan 0.000 0.463 80 H N -1.203 117.878 119.070 0.017 0.000 2.770 80 H HA -0.116 4.440 4.556 0.001 0.000 0.309 80 H C -0.608 174.733 175.328 0.022 0.000 1.206 80 H CA 0.233 56.272 56.048 -0.015 0.000 1.147 80 H CB -1.790 27.911 29.762 -0.101 0.000 1.422 80 H HN 0.170 nan 8.280 nan 0.000 0.420 81 V N 1.297 121.292 119.914 0.134 0.000 2.432 81 V HA 0.325 4.445 4.120 0.001 0.000 0.271 81 V C 0.125 176.291 176.094 0.120 0.000 1.046 81 V CA -0.087 62.297 62.300 0.139 0.000 0.945 81 V CB 0.957 32.889 31.823 0.182 0.000 0.992 81 V HN 0.414 nan 8.190 nan 0.000 0.471 82 Y N 4.081 124.351 120.300 -0.049 0.000 2.442 82 Y HA 0.626 5.178 4.550 0.003 0.000 0.330 82 Y C -0.997 174.858 175.900 -0.076 0.000 1.100 82 Y CA -0.756 57.272 58.100 -0.121 0.000 1.034 82 Y CB 1.968 40.363 38.460 -0.109 0.000 1.285 82 Y HN 0.354 nan 8.280 nan 0.000 0.440 83 V N 6.820 126.309 119.914 -0.707 0.000 2.495 83 V HA 0.358 4.479 4.120 0.001 0.000 0.298 83 V C 0.014 175.700 176.094 -0.680 0.000 1.031 83 V CA -1.083 60.925 62.300 -0.487 0.000 0.871 83 V CB 1.724 33.335 31.823 -0.354 0.000 0.988 83 V HN 0.765 nan 8.190 nan 0.000 0.432 84 L N 6.612 127.667 121.223 -0.280 0.000 2.559 84 L HA 0.013 4.353 4.340 0.001 0.000 0.282 84 L C -1.101 175.689 176.870 -0.135 0.000 1.232 84 L CA -0.724 54.055 54.840 -0.103 0.000 0.885 84 L CB 0.678 42.750 42.059 0.021 0.000 1.131 84 L HN 0.502 nan 8.230 nan 0.000 0.498 85 P HA -0.244 nan 4.420 nan 0.000 0.216 85 P C 1.178 178.469 177.300 -0.015 0.000 1.157 85 P CA 1.471 64.549 63.100 -0.037 0.000 0.880 85 P CB 0.022 31.744 31.700 0.036 0.000 0.791 86 E N -0.417 119.790 120.200 0.011 0.000 2.265 86 E HA -0.108 4.243 4.350 0.001 0.000 0.196 86 E C 1.497 178.128 176.600 0.052 0.000 0.996 86 E CA 1.286 57.703 56.400 0.029 0.000 0.832 86 E CB -0.693 29.021 29.700 0.023 0.000 0.756 86 E HN 0.175 nan 8.360 nan 0.000 0.491 87 A N 1.096 123.932 122.820 0.026 0.000 2.308 87 A HA 0.158 4.478 4.320 0.001 0.000 0.217 87 A C 0.898 178.538 177.584 0.094 0.000 1.216 87 A CA -0.437 51.632 52.037 0.053 0.000 0.864 87 A CB -0.016 18.975 19.000 -0.016 0.000 0.902 87 A HN -0.003 nan 8.150 nan 0.000 0.499 88 R N -0.228 120.273 120.500 0.002 0.000 2.707 88 R HA 0.357 4.697 4.340 0.001 0.000 0.270 88 R C 0.485 176.699 176.300 -0.144 0.000 1.083 88 R CA 0.549 56.589 56.100 -0.099 0.000 1.182 88 R CB 0.153 30.360 30.300 -0.155 0.000 1.084 88 R HN 0.325 nan 8.270 nan 0.000 0.528 89 S N 0.008 115.581 115.700 -0.213 0.000 3.490 89 S HA -0.126 4.345 4.470 0.001 0.000 0.301 89 S C 0.101 174.444 174.600 -0.429 0.000 1.233 89 S CA 0.894 58.918 58.200 -0.294 0.000 0.914 89 S CB -1.315 61.697 63.200 -0.313 0.000 1.047 89 S HN 0.694 nan 8.310 nan 0.000 0.602 90 H N -0.735 118.297 119.070 -0.063 0.000 2.662 90 H HA 0.404 4.958 4.556 -0.003 0.000 0.268 90 H C 1.628 176.935 175.328 -0.035 0.000 1.152 90 H CA 0.643 56.665 56.048 -0.043 0.000 1.072 90 H CB 0.553 30.290 29.762 -0.042 0.000 1.660 90 H HN 0.708 nan 8.280 nan 0.000 0.584 91 G N 1.365 110.183 108.800 0.031 0.000 2.176 91 G HA2 -0.293 3.668 3.960 0.001 0.000 0.253 91 G HA3 -0.293 3.668 3.960 0.001 0.000 0.253 91 G C 1.273 176.190 174.900 0.029 0.000 0.979 91 G CA 0.510 45.630 45.100 0.032 0.000 0.641 91 G HN 0.412 nan 8.290 nan 0.000 0.530 92 I N 0.967 121.543 120.570 0.010 0.000 2.202 92 I HA -0.018 4.152 4.170 0.001 0.000 0.242 92 I C 3.004 179.116 176.117 -0.009 0.000 1.091 92 I CA 1.700 62.998 61.300 -0.004 0.000 1.368 92 I CB -0.565 37.423 38.000 -0.020 0.000 1.058 92 I HN 0.253 nan 8.210 nan 0.000 0.410 93 G N 0.193 108.949 108.800 -0.074 0.000 2.418 93 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 93 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 93 G C 1.664 176.700 174.900 0.227 0.000 1.158 93 G CA 1.408 46.460 45.100 -0.079 0.000 0.771 93 G HN 0.277 nan 8.290 nan 0.000 0.545 94 T N 1.591 116.289 114.554 0.240 0.000 2.708 94 T HA 0.012 4.363 4.350 0.001 0.000 0.266 94 T C 2.830 177.612 174.700 0.136 0.000 1.037 94 T CA 1.537 63.791 62.100 0.256 0.000 1.146 94 T CB -0.377 68.598 68.868 0.178 0.000 0.865 94 T HN 0.371 nan 8.240 nan 0.000 0.435 95 A N 1.154 124.024 122.820 0.083 0.000 1.902 95 A HA -0.021 4.300 4.320 0.001 0.000 0.217 95 A C 2.237 179.834 177.584 0.022 0.000 1.181 95 A CA 1.296 53.358 52.037 0.041 0.000 0.623 95 A CB -0.787 18.226 19.000 0.021 0.000 0.818 95 A HN 0.407 nan 8.150 nan 0.000 0.443 96 L N -0.592 120.657 121.223 0.042 0.000 2.017 96 L HA -0.092 4.249 4.340 0.001 0.000 0.208 96 L C 2.186 179.088 176.870 0.053 0.000 1.073 96 L CA 1.574 56.430 54.840 0.027 0.000 0.745 96 L CB -0.421 41.682 42.059 0.073 0.000 0.894 96 L HN 0.277 nan 8.230 nan 0.000 0.432 97 L N -0.375 120.936 121.223 0.146 0.000 2.056 97 L HA -0.185 4.156 4.340 0.001 0.000 0.207 97 L C 2.559 179.499 176.870 0.117 0.000 1.078 97 L CA 1.727 56.670 54.840 0.172 0.000 0.749 97 L CB -1.115 41.071 42.059 0.212 0.000 0.901 97 L HN 0.461 nan 8.230 nan 0.000 0.433 98 E N -0.319 119.939 120.200 0.097 0.000 2.085 98 E HA -0.280 4.071 4.350 0.001 0.000 0.194 98 E C 2.131 178.764 176.600 0.055 0.000 0.994 98 E CA 1.242 57.703 56.400 0.103 0.000 0.801 98 E CB -0.002 29.750 29.700 0.086 0.000 0.743 98 E HN 0.365 nan 8.360 nan 0.000 0.453 99 K N 0.807 121.183 120.400 -0.040 0.000 2.025 99 K HA -0.091 4.230 4.320 0.001 0.000 0.207 99 K C 1.157 177.664 176.600 -0.156 0.000 1.049 99 K CA 0.525 56.718 56.287 -0.155 0.000 0.933 99 K CB -0.057 32.220 32.500 -0.371 0.000 0.714 99 K HN -0.039 nan 8.250 nan 0.000 0.438 103 E N 1.312 121.507 120.200 -0.008 0.000 2.046 103 E HA 0.110 4.461 4.350 0.001 0.000 0.190 103 E C 1.986 178.495 176.600 -0.152 0.000 0.982 103 E CA 1.108 57.518 56.400 0.016 0.000 0.800 103 E CB -0.249 29.556 29.700 0.175 0.000 0.756 103 E HN 0.538 nan 8.360 nan 0.000 0.449 104 A N 0.318 122.839 122.820 -0.499 0.000 1.972 104 A HA -0.135 4.186 4.320 0.001 0.000 0.219 104 A C 1.708 179.079 177.584 -0.356 0.000 1.169 104 A CA 0.922 52.498 52.037 -0.768 0.000 0.635 104 A CB -0.718 17.609 19.000 -1.122 0.000 0.810 104 A HN 0.346 nan 8.150 nan 0.000 0.446 105 F N -0.025 119.764 119.950 -0.268 0.000 2.771 105 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 105 F C 1.693 177.431 175.800 -0.103 0.000 1.177 105 F CA 0.267 58.144 58.000 -0.206 0.000 1.450 105 F CB -0.379 38.383 39.000 -0.396 0.000 1.114 105 F HN 0.121 nan 8.300 nan 0.000 0.587 106 L N -1.344 119.908 121.223 0.049 0.000 2.313 106 L HA -0.116 4.224 4.340 0.001 0.000 0.214 106 L C 1.956 178.800 176.870 -0.044 0.000 1.119 106 L CA 1.199 56.057 54.840 0.031 0.000 0.809 106 L CB -0.566 41.514 42.059 0.036 0.000 0.933 106 L HN 0.040 nan 8.230 nan 0.000 0.449 107 T N -2.506 111.953 114.554 -0.159 0.000 3.038 107 T HA 0.113 4.464 4.350 0.001 0.000 0.244 107 T C -0.232 174.159 174.700 -0.514 0.000 1.016 107 T CA 0.297 62.155 62.100 -0.403 0.000 1.098 107 T CB 0.151 68.636 68.868 -0.638 0.000 0.954 107 T HN -0.081 nan 8.240 nan 0.000 0.469 108 Y N 1.275 121.584 120.300 0.015 0.000 2.468 108 Y HA 0.439 4.989 4.550 0.000 0.000 0.342 108 Y C 0.512 176.497 175.900 0.142 0.000 1.021 108 Y CA -1.754 56.362 58.100 0.027 0.000 1.079 108 Y CB 1.079 39.495 38.460 -0.072 0.000 1.226 108 Y HN -0.067 nan 8.280 nan 0.000 0.460 109 D N 0.902 121.480 120.400 0.297 0.000 2.349 109 D HA 0.069 4.710 4.640 0.001 0.000 0.214 109 D C 0.241 176.730 176.300 0.315 0.000 1.063 109 D CA 0.539 54.698 54.000 0.266 0.000 0.847 109 D CB 0.644 41.533 40.800 0.148 0.000 0.933 109 D HN 0.428 nan 8.370 nan 0.000 0.513 110 R N 0.410 121.097 120.500 0.311 0.000 2.566 110 R HA 0.443 4.784 4.340 0.001 0.000 0.271 110 R C -1.801 174.550 176.300 0.085 0.000 1.071 110 R CA -0.511 55.740 56.100 0.253 0.000 0.915 110 R CB 1.348 31.734 30.300 0.143 0.000 1.228 110 R HN -0.131 nan 8.270 nan 0.000 0.449 111 L N 4.837 126.080 121.223 0.034 0.000 2.346 111 L HA 0.694 5.035 4.340 0.001 0.000 0.276 111 L C -0.272 176.664 176.870 0.109 0.000 1.006 111 L CA -1.131 53.657 54.840 -0.087 0.000 0.817 111 L CB 1.919 43.815 42.059 -0.272 0.000 1.272 111 L HN 0.510 nan 8.230 nan 0.000 0.421 112 V N 1.504 121.431 119.914 0.022 0.000 3.102 112 V HA 0.875 4.995 4.120 0.001 0.000 0.312 112 V C -0.895 175.156 176.094 -0.072 0.000 1.135 112 V CA -0.764 61.555 62.300 0.032 0.000 1.022 112 V CB 2.124 33.956 31.823 0.015 0.000 1.056 112 V HN 0.709 nan 8.190 nan 0.000 0.436 113 L N 0.135 121.291 121.223 -0.112 0.000 2.671 113 L HA 0.731 5.071 4.340 0.001 0.000 0.259 113 L C -1.499 175.334 176.870 -0.062 0.000 1.021 113 L CA -0.841 53.890 54.840 -0.182 0.000 0.871 113 L CB 1.766 43.529 42.059 -0.494 0.000 1.472 113 L HN 0.876 nan 8.230 nan 0.000 0.410 114 Y N 0.620 120.838 120.300 -0.136 0.000 2.345 114 Y HA 0.770 5.321 4.550 0.001 0.000 0.331 114 Y C -0.551 175.333 175.900 -0.027 0.000 0.959 114 Y CA -0.116 57.953 58.100 -0.051 0.000 1.204 114 Y CB 1.658 40.100 38.460 -0.029 0.000 1.135 114 Y HN 0.858 nan 8.280 nan 0.000 0.477 115 S N 4.868 120.373 115.700 -0.325 0.000 2.776 115 S HA 0.293 4.763 4.470 0.001 0.000 0.284 115 S C 0.003 174.505 174.600 -0.164 0.000 1.160 115 S CA -0.596 57.531 58.200 -0.123 0.000 1.051 115 S CB 0.873 64.095 63.200 0.036 0.000 1.037 115 S HN 0.911 nan 8.310 nan 0.000 0.485 116 E N 2.550 122.675 120.200 -0.125 0.000 2.371 116 E HA -0.038 4.313 4.350 0.001 0.000 0.194 116 E C 0.929 177.572 176.600 0.072 0.000 1.012 116 E CA 0.655 57.027 56.400 -0.047 0.000 0.860 116 E CB 0.267 29.994 29.700 0.044 0.000 0.811 116 E HN 0.642 nan 8.360 nan 0.000 0.502 117 Q N -0.831 119.047 119.800 0.130 0.000 2.316 117 Q HA 0.246 4.586 4.340 0.001 0.000 0.235 117 Q C 0.695 176.768 176.000 0.122 0.000 0.863 117 Q CA 0.502 56.395 55.803 0.150 0.000 0.939 117 Q CB 1.154 30.038 28.738 0.243 0.000 1.108 117 Q HN 0.081 nan 8.270 nan 0.000 0.522 118 A N 0.301 123.208 122.820 0.145 0.000 2.705 118 A HA 0.203 4.523 4.320 0.001 0.000 0.294 118 A C 0.355 178.033 177.584 0.156 0.000 1.039 118 A CA -0.149 51.958 52.037 0.118 0.000 1.005 118 A CB -0.063 18.981 19.000 0.074 0.000 1.192 118 A HN 0.153 nan 8.150 nan 0.000 0.513 119 D N 1.441 121.948 120.400 0.177 0.000 2.104 119 D HA -0.125 4.516 4.640 0.001 0.000 0.194 119 D C -0.735 175.658 176.300 0.155 0.000 0.994 119 D CA 2.246 56.386 54.000 0.233 0.000 0.830 119 D CB -0.361 40.600 40.800 0.268 0.000 0.959 119 D HN 0.328 nan 8.370 nan 0.000 0.452 120 P HA -0.125 nan 4.420 nan 0.000 0.215 120 P C 1.372 178.716 177.300 0.074 0.000 1.157 120 P CA 0.953 64.105 63.100 0.087 0.000 0.874 120 P CB -0.271 31.470 31.700 0.069 0.000 0.790 121 F N -0.602 119.262 119.950 -0.143 0.000 2.065 121 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 121 F C 2.095 177.728 175.800 -0.278 0.000 1.112 121 F CA 1.659 59.494 58.000 -0.275 0.000 1.212 121 F CB -1.247 37.462 39.000 -0.484 0.000 0.975 121 F HN -0.118 nan 8.300 nan 0.000 0.476 122 Y N 0.622 120.755 120.300 -0.277 0.000 2.242 122 Y HA -0.146 4.405 4.550 0.003 0.000 0.291 122 Y C 2.642 178.499 175.900 -0.071 0.000 1.137 122 Y CA 1.567 59.404 58.100 -0.438 0.000 1.181 122 Y CB -1.026 36.933 38.460 -0.835 0.000 0.989 122 Y HN 0.220 nan 8.280 nan 0.000 0.527 123 Q N -0.755 119.122 119.800 0.128 0.000 2.119 123 Q HA -0.123 4.218 4.340 0.001 0.000 0.201 123 Q C 2.556 178.609 176.000 0.087 0.000 0.972 123 Q CA 1.224 57.129 55.803 0.169 0.000 0.847 123 Q CB -0.574 28.262 28.738 0.163 0.000 0.903 123 Q HN 0.603 nan 8.270 nan 0.000 0.433 124 G N 0.808 109.618 108.800 0.017 0.000 2.470 124 G HA2 -0.183 3.778 3.960 0.001 0.000 0.220 124 G HA3 -0.183 3.778 3.960 0.001 0.000 0.220 124 G C 1.282 176.168 174.900 -0.024 0.000 1.121 124 G CA 0.394 45.490 45.100 -0.008 0.000 0.766 124 G HN 0.203 nan 8.290 nan 0.000 0.553 125 L N -0.328 120.875 121.223 -0.033 0.000 2.567 125 L HA 0.311 4.652 4.340 0.001 0.000 0.225 125 L C 2.005 178.909 176.870 0.055 0.000 1.119 125 L CA 0.542 55.393 54.840 0.019 0.000 0.871 125 L CB 0.328 42.411 42.059 0.040 0.000 1.036 125 L HN 0.361 nan 8.230 nan 0.000 0.459 126 G N -0.863 107.978 108.800 0.069 0.000 2.184 126 G HA2 -0.246 3.714 3.960 0.001 0.000 0.206 126 G HA3 -0.246 3.714 3.960 0.001 0.000 0.206 126 G C 0.147 175.043 174.900 -0.005 0.000 0.995 126 G CA -0.685 44.417 45.100 0.004 0.000 0.651 126 G HN 0.087 nan 8.290 nan 0.000 0.511 127 F N 1.612 121.621 119.950 0.099 0.000 2.506 127 F HA 0.473 5.000 4.527 -0.000 0.000 0.351 127 F C 1.045 176.947 175.800 0.170 0.000 1.136 127 F CA 0.435 58.520 58.000 0.141 0.000 1.298 127 F CB 0.814 39.900 39.000 0.143 0.000 1.145 127 F HN 0.161 nan 8.300 nan 0.000 0.593 128 Q N 2.991 122.976 119.800 0.309 0.000 2.257 128 Q HA 0.384 4.724 4.340 0.001 0.000 0.255 128 Q C -1.063 175.018 176.000 0.136 0.000 0.920 128 Q CA -1.174 54.741 55.803 0.188 0.000 0.927 128 Q CB 1.349 30.148 28.738 0.100 0.000 1.229 128 Q HN 0.636 nan 8.270 nan 0.000 0.433 129 L N 5.391 126.629 121.223 0.026 0.000 2.416 129 L HA 0.324 4.665 4.340 0.001 0.000 0.272 129 L C -0.967 175.818 176.870 -0.142 0.000 1.161 129 L CA 0.218 54.917 54.840 -0.235 0.000 0.845 129 L CB 1.061 43.022 42.059 -0.164 0.000 1.119 129 L HN 0.504 nan 8.230 nan 0.000 0.464 130 V N 1.345 121.145 119.914 -0.189 0.000 3.007 130 V HA 0.718 4.838 4.120 0.001 0.000 0.311 130 V C -0.240 175.802 176.094 -0.087 0.000 1.120 130 V CA -0.173 62.073 62.300 -0.090 0.000 0.980 130 V CB 1.743 33.541 31.823 -0.043 0.000 1.033 130 V HN 0.838 nan 8.190 nan 0.000 0.429 131 S N 1.135 116.811 115.700 -0.041 0.000 3.158 131 S HA 0.742 5.213 4.470 0.001 0.000 0.215 131 S C 0.261 174.863 174.600 0.003 0.000 1.359 131 S CA 0.107 58.295 58.200 -0.021 0.000 0.974 131 S CB -0.103 63.090 63.200 -0.012 0.000 1.336 131 S HN 1.732 nan 8.310 nan 0.000 0.488 132 G N 0.621 109.430 108.800 0.016 0.000 2.537 132 G HA2 0.468 4.429 3.960 0.001 0.000 0.323 132 G HA3 0.468 4.429 3.960 0.001 0.000 0.323 132 G C 0.281 175.226 174.900 0.075 0.000 1.207 132 G CA -0.820 44.303 45.100 0.039 0.000 0.976 132 G HN 0.515 nan 8.290 nan 0.000 0.487 133 E N -0.577 119.658 120.200 0.059 0.000 2.072 133 E HA -0.084 4.267 4.350 0.001 0.000 0.190 133 E C 1.930 178.571 176.600 0.069 0.000 0.982 133 E CA 1.153 57.589 56.400 0.060 0.000 0.803 133 E CB 0.121 29.831 29.700 0.018 0.000 0.755 133 E HN 0.233 nan 8.360 nan 0.000 0.453 134 K N 0.057 120.489 120.400 0.053 0.000 2.352 134 K HA 0.237 4.557 4.320 0.001 0.000 0.194 134 K C 0.807 177.499 176.600 0.153 0.000 1.038 134 K CA 0.600 56.895 56.287 0.014 0.000 1.023 134 K CB -0.088 32.402 32.500 -0.017 0.000 0.840 134 K HN 0.465 nan 8.250 nan 0.000 0.519 135 I N -2.787 117.906 120.570 0.204 0.000 2.865 135 I HA 0.483 4.653 4.170 0.001 0.000 0.302 135 I C 0.699 176.877 176.117 0.101 0.000 1.140 135 I CA -0.737 60.677 61.300 0.190 0.000 1.021 135 I CB 2.540 40.585 38.000 0.075 0.000 1.233 135 I HN 0.044 nan 8.210 nan 0.000 0.427 136 T N -0.875 113.659 114.554 -0.033 0.000 2.969 136 T HA 0.359 4.710 4.350 0.001 0.000 0.250 136 T C 0.223 174.673 174.700 -0.416 0.000 1.021 136 T CA 0.354 62.315 62.100 -0.232 0.000 1.003 136 T CB -0.325 68.351 68.868 -0.320 0.000 1.040 136 T HN 0.783 nan 8.240 nan 0.000 0.492 137 H N 1.079 120.086 119.070 -0.104 0.000 2.930 137 H HA 0.673 5.230 4.556 0.002 0.000 0.371 137 H C -0.623 174.754 175.328 0.082 0.000 1.169 137 H CA -0.455 55.572 56.048 -0.035 0.000 1.157 137 H CB 2.236 31.873 29.762 -0.208 0.000 1.789 137 H HN 0.327 nan 8.280 nan 0.000 0.547 138 T N 0.296 115.062 114.554 0.354 0.000 2.900 138 T HA 0.622 4.973 4.350 0.001 0.000 0.303 138 T C -1.626 173.251 174.700 0.295 0.000 1.142 138 T CA -0.872 61.412 62.100 0.306 0.000 1.007 138 T CB 1.641 70.596 68.868 0.146 0.000 1.156 138 T HN 0.397 nan 8.240 nan 0.000 0.490 139 L N 1.676 123.005 121.223 0.177 0.000 2.516 139 L HA 0.597 4.938 4.340 0.001 0.000 0.267 139 L C -1.657 175.304 176.870 0.152 0.000 0.957 139 L CA -0.329 54.515 54.840 0.006 0.000 0.860 139 L CB 2.024 43.818 42.059 -0.442 0.000 1.265 139 L HN 0.770 nan 8.230 nan 0.000 0.403 140 D N 3.242 123.684 120.400 0.070 0.000 2.304 140 D HA 0.177 4.818 4.640 0.001 0.000 0.247 140 D C 0.724 176.949 176.300 -0.125 0.000 1.089 140 D CA -0.225 53.809 54.000 0.057 0.000 0.910 140 D CB 1.875 42.685 40.800 0.016 0.000 1.199 140 D HN 0.525 nan 8.370 nan 0.000 0.426 141 K N 0.630 120.914 120.400 -0.193 0.000 2.103 141 K HA -0.154 4.167 4.320 0.001 0.000 0.207 141 K C 1.612 178.026 176.600 -0.310 0.000 1.048 141 K CA 1.526 57.443 56.287 -0.616 0.000 0.930 141 K CB -0.054 32.288 32.500 -0.264 0.000 0.716 141 K HN 0.586 nan 8.250 nan 0.000 0.444 142 T N -1.311 113.153 114.554 -0.149 0.000 2.788 142 T HA -0.073 4.277 4.350 0.001 0.000 0.268 142 T C 2.037 176.670 174.700 -0.111 0.000 1.044 142 T CA 1.135 63.174 62.100 -0.102 0.000 1.139 142 T CB -0.331 68.502 68.868 -0.058 0.000 0.867 142 T HN 0.235 nan 8.240 nan 0.000 0.454 143 A N 1.004 123.760 122.820 -0.106 0.000 1.898 143 A HA 0.139 4.459 4.320 0.001 0.000 0.216 143 A C 2.041 179.556 177.584 -0.116 0.000 1.181 143 A CA 1.315 53.296 52.037 -0.094 0.000 0.620 143 A CB -1.118 17.842 19.000 -0.067 0.000 0.819 143 A HN 0.509 nan 8.150 nan 0.000 0.442 144 F N 1.174 120.914 119.950 -0.350 0.000 2.095 144 F HA -0.107 4.421 4.527 0.001 0.000 0.298 144 F C 2.486 178.118 175.800 -0.281 0.000 1.104 144 F CA 1.361 59.132 58.000 -0.382 0.000 1.232 144 F CB -0.483 38.048 39.000 -0.781 0.000 0.987 144 F HN 0.245 nan 8.300 nan 0.000 0.475 145 A N 0.084 122.735 122.820 -0.280 0.000 1.877 145 A HA -0.205 4.116 4.320 0.001 0.000 0.216 145 A C 1.913 179.344 177.584 -0.255 0.000 1.186 145 A CA 2.037 53.908 52.037 -0.277 0.000 0.620 145 A CB -1.106 17.814 19.000 -0.134 0.000 0.822 145 A HN 0.459 nan 8.150 nan 0.000 0.443 146 D N 0.203 120.490 120.400 -0.189 0.000 2.178 146 D HA 0.001 4.641 4.640 0.001 0.000 0.201 146 D C 1.190 177.392 176.300 -0.163 0.000 0.980 146 D CA 0.855 54.768 54.000 -0.145 0.000 0.842 146 D CB -0.247 40.491 40.800 -0.103 0.000 0.948 146 D HN 0.369 nan 8.370 nan 0.000 0.472 147 S N 0.000 115.571 115.700 -0.214 0.000 2.498 147 S HA 0.000 4.471 4.470 0.001 0.000 0.327 147 S CA 0.000 58.071 58.200 -0.215 0.000 1.107 147 S CB 0.000 63.069 63.200 -0.218 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517