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 1cd3_1_1 DATA FIRST_RESID 6 DATA SEQUENCE EQSVRFQTAL ASIKLIQASA VLDLTEDDFD FLTSNKVWIA TDRSRARRCV DATA SEQUENCE EACVYGTLDF VGYPRFPAPV EFIAAVIAYY VHPVNIQTAC LIMEGAEFTE DATA SEQUENCE NIINGVERPV KAAELFAFTL RVRAGNTDVL TDAEENVRQK LRA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.599 176.600 -0.002 0.000 1.382 6 E CA 0.000 56.407 56.400 0.011 0.000 0.976 6 E CB 0.000 29.709 29.700 0.015 0.000 0.812 7 Q N 1.186 121.002 119.800 0.027 0.000 2.165 7 Q HA 0.091 4.431 4.340 -0.000 0.000 0.197 7 Q C 1.978 178.053 176.000 0.126 0.000 0.952 7 Q CA 1.540 57.376 55.803 0.056 0.000 0.848 7 Q CB 0.203 28.997 28.738 0.092 0.000 0.931 7 Q HN 0.249 nan 8.270 nan 0.000 0.470 8 S N -0.026 115.734 115.700 0.101 0.000 2.365 8 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 8 S C 2.046 176.723 174.600 0.128 0.000 1.039 8 S CA 1.625 59.891 58.200 0.110 0.000 1.033 8 S CB -0.351 62.867 63.200 0.030 0.000 0.887 8 S HN 0.325 nan 8.310 nan 0.000 0.447 9 V N 2.692 122.647 119.914 0.069 0.000 2.278 9 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 9 V C 2.520 178.654 176.094 0.067 0.000 1.062 9 V CA 2.164 64.495 62.300 0.051 0.000 1.038 9 V CB -1.087 30.745 31.823 0.016 0.000 0.646 9 V HN 0.429 nan 8.190 nan 0.000 0.447 10 R N -0.535 119.982 120.500 0.028 0.000 2.147 10 R HA -0.193 4.147 4.340 -0.000 0.000 0.225 10 R C 2.254 178.732 176.300 0.298 0.000 1.120 10 R CA 2.260 58.324 56.100 -0.060 0.000 0.891 10 R CB -1.061 29.086 30.300 -0.255 0.000 0.822 10 R HN 0.466 nan 8.270 nan 0.000 0.433 11 F N 1.987 122.155 119.950 0.363 0.000 2.064 11 F HA -0.448 4.079 4.527 -0.000 0.000 0.292 11 F C 2.814 178.689 175.800 0.124 0.000 1.107 11 F CA 1.734 59.870 58.000 0.226 0.000 1.243 11 F CB -0.163 38.853 39.000 0.027 0.000 0.949 11 F HN 0.138 nan 8.300 nan 0.000 0.506 12 Q N 0.013 120.057 119.800 0.406 0.000 1.928 12 Q HA -0.336 4.004 4.340 -0.000 0.000 0.223 12 Q C 2.389 178.503 176.000 0.189 0.000 1.042 12 Q CA 2.970 58.900 55.803 0.210 0.000 0.892 12 Q CB -1.679 27.124 28.738 0.107 0.000 1.001 12 Q HN 0.646 nan 8.270 nan 0.000 0.419 13 T N -0.760 113.879 114.554 0.142 0.000 2.665 13 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 13 T C 1.881 176.657 174.700 0.127 0.000 1.035 13 T CA 2.779 64.945 62.100 0.110 0.000 1.151 13 T CB -0.529 68.385 68.868 0.077 0.000 0.862 13 T HN 0.403 nan 8.240 nan 0.000 0.438 14 A N 1.574 124.508 122.820 0.190 0.000 1.940 14 A HA -0.039 4.281 4.320 -0.000 0.000 0.221 14 A C 2.581 180.211 177.584 0.077 0.000 1.190 14 A CA 2.073 54.235 52.037 0.208 0.000 0.647 14 A CB -1.025 18.209 19.000 0.391 0.000 0.821 14 A HN 0.631 nan 8.150 nan 0.000 0.457 15 L N -1.468 119.833 121.223 0.129 0.000 2.068 15 L HA -0.086 4.253 4.340 -0.000 0.000 0.204 15 L C 3.097 179.978 176.870 0.019 0.000 1.076 15 L CA 0.858 55.751 54.840 0.089 0.000 0.753 15 L CB -0.627 41.544 42.059 0.187 0.000 0.910 15 L HN 0.430 nan 8.230 nan 0.000 0.439 16 A N -0.117 122.731 122.820 0.045 0.000 2.042 16 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 16 A C 2.422 179.999 177.584 -0.012 0.000 1.167 16 A CA 2.271 54.322 52.037 0.025 0.000 0.649 16 A CB -0.581 18.451 19.000 0.053 0.000 0.809 16 A HN 0.488 nan 8.150 nan 0.000 0.457 17 S N -0.239 115.428 115.700 -0.054 0.000 2.371 17 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 17 S C 1.787 176.216 174.600 -0.286 0.000 1.029 17 S CA 1.123 59.206 58.200 -0.196 0.000 0.978 17 S CB -0.476 62.490 63.200 -0.390 0.000 0.833 17 S HN 0.566 nan 8.310 nan 0.000 0.466 18 I N 1.373 121.796 120.570 -0.245 0.000 2.113 18 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 18 I C 2.570 178.532 176.117 -0.258 0.000 1.064 18 I CA 1.390 62.507 61.300 -0.304 0.000 1.320 18 I CB -0.264 37.609 38.000 -0.211 0.000 1.028 18 I HN 0.182 nan 8.210 nan 0.000 0.406 19 K N 0.460 120.775 120.400 -0.143 0.000 2.044 19 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 19 K C 1.868 178.419 176.600 -0.082 0.000 1.049 19 K CA 1.457 57.688 56.287 -0.094 0.000 0.927 19 K CB -0.627 31.848 32.500 -0.042 0.000 0.713 19 K HN 0.088 nan 8.250 nan 0.000 0.443 20 L N 0.523 121.710 121.223 -0.061 0.000 2.079 20 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 20 L C 1.819 178.677 176.870 -0.020 0.000 1.081 20 L CA 1.520 56.362 54.840 0.003 0.000 0.752 20 L CB -0.281 41.829 42.059 0.086 0.000 0.896 20 L HN 0.211 nan 8.230 nan 0.000 0.433 21 I N -1.254 119.229 120.570 -0.144 0.000 2.110 21 I HA -0.345 3.825 4.170 -0.000 0.000 0.236 21 I C 2.430 178.476 176.117 -0.118 0.000 1.068 21 I CA 1.259 62.474 61.300 -0.140 0.000 1.333 21 I CB -0.608 37.200 38.000 -0.320 0.000 1.054 21 I HN 0.299 nan 8.210 nan 0.000 0.402 22 Q N 0.806 120.467 119.800 -0.232 0.000 2.250 22 Q HA -0.339 4.001 4.340 -0.000 0.000 0.215 22 Q C 2.352 178.331 176.000 -0.034 0.000 1.002 22 Q CA 2.103 57.818 55.803 -0.146 0.000 0.910 22 Q CB -0.625 28.033 28.738 -0.133 0.000 0.939 22 Q HN 0.672 nan 8.270 nan 0.000 0.416 23 A N 1.586 124.396 122.820 -0.017 0.000 1.902 23 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 23 A C 1.106 178.715 177.584 0.042 0.000 1.181 23 A CA 0.772 52.820 52.037 0.019 0.000 0.623 23 A CB -0.768 18.249 19.000 0.029 0.000 0.818 23 A HN 0.527 nan 8.150 nan 0.000 0.443 24 S N -0.428 115.309 115.700 0.060 0.000 4.684 24 S HA -0.023 4.447 4.470 -0.000 0.000 0.564 24 S C 0.971 175.608 174.600 0.062 0.000 0.942 24 S CA 0.393 58.644 58.200 0.086 0.000 1.089 24 S CB -0.503 62.772 63.200 0.124 0.000 1.736 24 S HN 1.384 nan 8.310 nan 0.000 0.387 25 A N 4.448 127.300 122.820 0.053 0.000 1.845 25 A HA 0.309 4.628 4.320 -0.000 0.000 0.215 25 A C 1.129 178.686 177.584 -0.045 0.000 1.195 25 A CA 1.558 53.606 52.037 0.019 0.000 0.616 25 A CB -0.197 18.827 19.000 0.040 0.000 0.832 25 A HN 1.266 nan 8.150 nan 0.000 0.443 26 V N -0.868 118.992 119.914 -0.089 0.000 3.102 26 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 26 V C -1.315 174.720 176.094 -0.098 0.000 1.135 26 V CA -0.783 61.381 62.300 -0.227 0.000 1.022 26 V CB 2.033 33.448 31.823 -0.680 0.000 1.056 26 V HN 0.418 nan 8.190 nan 0.000 0.436 27 L N 2.473 123.650 121.223 -0.077 0.000 2.349 27 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 27 L C -0.815 176.077 176.870 0.037 0.000 0.996 27 L CA -0.465 54.399 54.840 0.039 0.000 0.825 27 L CB 1.822 43.964 42.059 0.138 0.000 1.243 27 L HN 0.657 nan 8.230 nan 0.000 0.412 28 D N 4.797 125.247 120.400 0.083 0.000 3.057 28 D HA 0.313 4.953 4.640 -0.000 0.000 0.246 28 D C -0.570 175.808 176.300 0.129 0.000 1.238 28 D CA 0.281 54.359 54.000 0.131 0.000 0.949 28 D CB -0.140 40.770 40.800 0.184 0.000 1.086 28 D HN 0.267 nan 8.370 nan 0.000 0.487 29 L N 0.216 121.518 121.223 0.132 0.000 2.381 29 L HA 0.333 4.673 4.340 -0.000 0.000 0.268 29 L C 0.522 177.477 176.870 0.142 0.000 0.997 29 L CA -0.869 54.064 54.840 0.155 0.000 0.818 29 L CB 2.230 44.412 42.059 0.205 0.000 1.310 29 L HN -0.040 nan 8.230 nan 0.000 0.416 30 T N -0.621 114.010 114.554 0.128 0.000 2.919 30 T HA 0.039 4.389 4.350 -0.000 0.000 0.302 30 T C 1.078 175.832 174.700 0.090 0.000 1.031 30 T CA 0.009 62.163 62.100 0.091 0.000 1.127 30 T CB 1.127 70.040 68.868 0.075 0.000 0.952 30 T HN 0.790 nan 8.240 nan 0.000 0.540 31 E N 2.568 122.797 120.200 0.049 0.000 2.132 31 E HA -0.305 4.045 4.350 -0.000 0.000 0.218 31 E C 1.514 178.149 176.600 0.058 0.000 1.058 31 E CA 2.656 59.073 56.400 0.029 0.000 0.882 31 E CB -0.246 29.448 29.700 -0.010 0.000 0.774 31 E HN 0.850 nan 8.360 nan 0.000 0.467 32 D N -0.188 120.207 120.400 -0.008 0.000 2.156 32 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 32 D C 1.714 177.908 176.300 -0.176 0.000 0.998 32 D CA 1.889 55.824 54.000 -0.109 0.000 0.842 32 D CB -0.460 40.243 40.800 -0.162 0.000 0.974 32 D HN 0.246 nan 8.370 nan 0.000 0.447 33 D N -0.058 120.253 120.400 -0.148 0.000 2.191 33 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 33 D C 1.695 178.048 176.300 0.089 0.000 1.007 33 D CA 0.573 54.543 54.000 -0.050 0.000 0.865 33 D CB -0.691 40.222 40.800 0.190 0.000 0.929 33 D HN 0.225 nan 8.370 nan 0.000 0.447 34 F N 0.457 120.414 119.950 0.013 0.000 2.500 34 F HA -0.198 4.329 4.527 -0.000 0.000 0.294 34 F C 1.493 177.326 175.800 0.054 0.000 1.101 34 F CA 0.894 58.929 58.000 0.059 0.000 1.484 34 F CB 0.142 39.175 39.000 0.055 0.000 1.110 34 F HN -0.133 nan 8.300 nan 0.000 0.603 35 D N -0.703 119.751 120.400 0.090 0.000 2.458 35 D HA -0.043 4.597 4.640 -0.000 0.000 0.252 35 D C 1.982 178.329 176.300 0.079 0.000 1.221 35 D CA 1.279 55.292 54.000 0.022 0.000 0.985 35 D CB -0.534 40.201 40.800 -0.109 0.000 1.050 35 D HN 0.167 nan 8.370 nan 0.000 0.411 36 F N 1.096 121.153 119.950 0.179 0.000 2.094 36 F HA -0.302 4.225 4.527 -0.000 0.000 0.296 36 F C 2.428 178.506 175.800 0.463 0.000 1.070 36 F CA 0.731 58.921 58.000 0.316 0.000 1.255 36 F CB -0.590 38.572 39.000 0.271 0.000 1.000 36 F HN 0.091 nan 8.300 nan 0.000 0.490 37 L N 0.190 121.702 121.223 0.481 0.000 1.948 37 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 37 L C 2.685 179.606 176.870 0.084 0.000 1.074 37 L CA 2.590 57.618 54.840 0.313 0.000 0.753 37 L CB -0.724 41.350 42.059 0.026 0.000 0.888 37 L HN 0.440 nan 8.230 nan 0.000 0.432 38 T N -4.028 110.488 114.554 -0.064 0.000 3.037 38 T HA 0.027 4.377 4.350 -0.000 0.000 0.251 38 T C 1.290 175.993 174.700 0.006 0.000 1.079 38 T CA 0.436 62.485 62.100 -0.085 0.000 1.067 38 T CB -0.057 68.689 68.868 -0.204 0.000 0.948 38 T HN 0.350 nan 8.240 nan 0.000 0.496 39 S N 2.835 118.548 115.700 0.022 0.000 2.658 39 S HA 0.029 4.499 4.470 -0.000 0.000 0.249 39 S C 1.195 175.758 174.600 -0.062 0.000 1.363 39 S CA 0.365 58.574 58.200 0.016 0.000 0.964 39 S CB 0.069 63.280 63.200 0.019 0.000 0.973 39 S HN 0.665 nan 8.310 nan 0.000 0.588 40 N N -0.393 118.239 118.700 -0.114 0.000 2.200 40 N HA 0.160 4.900 4.740 -0.000 0.000 0.224 40 N C -0.903 174.400 175.510 -0.345 0.000 1.179 40 N CA -0.328 52.477 53.050 -0.407 0.000 0.877 40 N CB -0.207 38.165 38.487 -0.192 0.000 1.072 40 N HN 0.422 nan 8.380 nan 0.000 0.519 41 K N 0.684 120.975 120.400 -0.181 0.000 2.249 41 K HA 0.301 4.621 4.320 -0.000 0.000 0.280 41 K C -0.168 176.358 176.600 -0.124 0.000 1.033 41 K CA -0.640 55.586 56.287 -0.102 0.000 0.946 41 K CB 1.971 34.469 32.500 -0.002 0.000 1.005 41 K HN -0.132 nan 8.250 nan 0.000 0.469 42 V N 2.828 122.690 119.914 -0.087 0.000 2.763 42 V HA -0.075 4.045 4.120 -0.000 0.000 0.306 42 V C 0.013 176.178 176.094 0.117 0.000 1.059 42 V CA -0.128 62.141 62.300 -0.051 0.000 1.138 42 V CB 0.000 31.816 31.823 -0.011 0.000 0.940 42 V HN 0.622 nan 8.190 nan 0.000 0.489 43 W N 5.295 126.595 121.300 0.000 0.000 2.437 43 W HA 0.522 5.182 4.660 -0.000 0.000 0.312 43 W C -0.055 176.460 176.519 -0.007 0.000 1.242 43 W CA -1.229 56.119 57.345 0.004 0.000 1.340 43 W CB -0.010 29.451 29.460 0.003 0.000 1.327 43 W HN 0.420 nan 8.180 nan 0.000 0.476 44 I N 1.995 122.678 120.570 0.188 0.000 2.934 44 I HA 0.439 4.609 4.170 -0.000 0.000 0.315 44 I C 1.532 177.672 176.117 0.038 0.000 0.997 44 I CA -0.609 60.746 61.300 0.093 0.000 1.184 44 I CB 0.065 38.100 38.000 0.058 0.000 1.400 44 I HN 0.423 nan 8.210 nan 0.000 0.549 45 A N 1.883 124.714 122.820 0.018 0.000 1.896 45 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 45 A C 2.148 179.703 177.584 -0.050 0.000 1.206 45 A CA 3.120 55.148 52.037 -0.014 0.000 0.647 45 A CB -1.878 17.116 19.000 -0.011 0.000 0.828 45 A HN 0.958 nan 8.150 nan 0.000 0.455 46 T N -3.159 111.370 114.554 -0.043 0.000 3.139 46 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 46 T C 0.916 175.546 174.700 -0.117 0.000 1.164 46 T CA 1.463 63.523 62.100 -0.066 0.000 1.075 46 T CB -0.303 68.540 68.868 -0.042 0.000 0.904 46 T HN 0.459 nan 8.240 nan 0.000 0.540 47 D N 0.898 121.211 120.400 -0.145 0.000 2.338 47 D HA 0.084 4.723 4.640 -0.000 0.000 0.224 47 D C 2.268 178.327 176.300 -0.401 0.000 0.967 47 D CA 0.100 53.935 54.000 -0.275 0.000 0.896 47 D CB -0.067 40.593 40.800 -0.234 0.000 1.028 47 D HN 0.252 nan 8.370 nan 0.000 0.493 48 R N 1.134 121.432 120.500 -0.337 0.000 2.301 48 R HA -0.244 4.096 4.340 -0.000 0.000 0.250 48 R C 2.169 178.240 176.300 -0.382 0.000 1.102 48 R CA 1.804 57.686 56.100 -0.364 0.000 0.933 48 R CB -1.537 28.642 30.300 -0.201 0.000 0.955 48 R HN 0.150 nan 8.270 nan 0.000 0.439 49 S N 0.777 116.306 115.700 -0.284 0.000 2.392 49 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 49 S C 1.909 176.315 174.600 -0.323 0.000 1.041 49 S CA 1.501 59.554 58.200 -0.246 0.000 1.100 49 S CB -0.384 62.703 63.200 -0.188 0.000 1.029 49 S HN 0.352 nan 8.310 nan 0.000 0.424 50 R N 1.567 121.813 120.500 -0.425 0.000 2.133 50 R HA -0.222 4.118 4.340 -0.000 0.000 0.245 50 R C 2.594 178.594 176.300 -0.500 0.000 1.137 50 R CA 1.545 57.319 56.100 -0.543 0.000 0.947 50 R CB -1.308 28.340 30.300 -1.087 0.000 0.865 50 R HN 0.484 nan 8.270 nan 0.000 0.437 51 A N 1.650 124.030 122.820 -0.732 0.000 1.859 51 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 51 A C 2.265 179.572 177.584 -0.461 0.000 1.242 51 A CA 2.102 53.576 52.037 -0.938 0.000 0.661 51 A CB -0.906 17.077 19.000 -1.695 0.000 0.842 51 A HN 0.421 nan 8.150 nan 0.000 0.455 52 R N -0.414 119.862 120.500 -0.374 0.000 2.168 52 R HA -0.295 4.045 4.340 -0.000 0.000 0.242 52 R C 2.468 178.704 176.300 -0.107 0.000 1.123 52 R CA 2.528 58.521 56.100 -0.178 0.000 0.928 52 R CB -0.539 29.680 30.300 -0.135 0.000 0.873 52 R HN 0.607 nan 8.270 nan 0.000 0.434 53 R N -0.031 120.401 120.500 -0.113 0.000 2.159 53 R HA -0.255 4.085 4.340 -0.000 0.000 0.249 53 R C 2.267 178.563 176.300 -0.006 0.000 1.136 53 R CA 2.582 58.654 56.100 -0.047 0.000 0.951 53 R CB -0.659 29.607 30.300 -0.056 0.000 0.876 53 R HN 0.519 nan 8.270 nan 0.000 0.440 54 C N -0.679 118.613 119.300 -0.013 0.000 2.508 54 C HA 0.006 4.466 4.460 -0.000 0.000 0.280 54 C C 2.706 177.689 174.990 -0.013 0.000 1.262 54 C CA 0.425 59.458 59.018 0.025 0.000 1.706 54 C CB -0.829 26.969 27.740 0.096 0.000 2.078 54 C HN 0.440 nan 8.230 nan 0.000 0.480 55 V N 0.989 120.906 119.914 0.006 0.000 2.277 55 V HA -0.333 3.787 4.120 -0.000 0.000 0.253 55 V C 2.466 178.554 176.094 -0.009 0.000 1.067 55 V CA 2.461 64.773 62.300 0.020 0.000 1.047 55 V CB -0.755 31.115 31.823 0.079 0.000 0.649 55 V HN 0.607 nan 8.190 nan 0.000 0.447 56 E N -0.490 119.719 120.200 0.016 0.000 2.033 56 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 56 E C 2.315 178.947 176.600 0.054 0.000 1.011 56 E CA 1.499 57.938 56.400 0.064 0.000 0.815 56 E CB -0.405 29.368 29.700 0.121 0.000 0.755 56 E HN 0.593 nan 8.360 nan 0.000 0.451 57 A N 0.316 123.169 122.820 0.054 0.000 1.940 57 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 57 A C 2.408 179.991 177.584 -0.001 0.000 1.190 57 A CA 1.839 53.910 52.037 0.057 0.000 0.647 57 A CB -1.084 17.944 19.000 0.046 0.000 0.821 57 A HN 0.515 nan 8.150 nan 0.000 0.457 58 C N -1.609 117.630 119.300 -0.101 0.000 2.446 58 C HA 0.041 4.501 4.460 -0.000 0.000 0.279 58 C C 2.694 177.657 174.990 -0.045 0.000 1.366 58 C CA 0.789 59.710 59.018 -0.163 0.000 1.763 58 C CB -1.171 26.286 27.740 -0.472 0.000 1.929 58 C HN 0.483 nan 8.230 nan 0.000 0.509 59 V N -1.065 118.777 119.914 -0.120 0.000 2.346 59 V HA -0.144 3.976 4.120 -0.000 0.000 0.244 59 V C 1.282 177.097 176.094 -0.466 0.000 1.037 59 V CA 1.731 63.856 62.300 -0.293 0.000 1.029 59 V CB -0.535 30.872 31.823 -0.692 0.000 0.663 59 V HN 0.606 nan 8.190 nan 0.000 0.454 60 Y N 0.182 120.489 120.300 0.012 0.000 2.681 60 Y HA 0.484 5.034 4.550 -0.000 0.000 0.267 60 Y C 1.906 177.846 175.900 0.068 0.000 1.166 60 Y CA 0.011 58.111 58.100 -0.000 0.000 1.209 60 Y CB -0.342 38.104 38.460 -0.024 0.000 1.161 60 Y HN 0.192 nan 8.280 nan 0.000 0.534 61 G N 1.407 110.304 108.800 0.163 0.000 2.992 61 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.199 61 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.199 61 G C 1.665 176.691 174.900 0.210 0.000 1.380 61 G CA 2.351 47.547 45.100 0.160 0.000 0.776 61 G HN 0.377 nan 8.290 nan 0.000 0.757 62 T N 0.795 115.461 114.554 0.186 0.000 2.656 62 T HA -0.339 4.011 4.350 -0.000 0.000 0.262 62 T C 2.369 177.238 174.700 0.280 0.000 1.070 62 T CA 1.840 64.075 62.100 0.225 0.000 1.160 62 T CB -0.719 68.264 68.868 0.192 0.000 0.855 62 T HN 0.188 nan 8.240 nan 0.000 0.456 63 L N 1.102 122.490 121.223 0.275 0.000 1.997 63 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 63 L C 2.711 179.722 176.870 0.235 0.000 1.074 63 L CA 2.029 57.052 54.840 0.305 0.000 0.763 63 L CB -0.553 41.700 42.059 0.323 0.000 0.890 63 L HN 0.281 nan 8.230 nan 0.000 0.434 64 D N -0.975 119.555 120.400 0.217 0.000 2.077 64 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 64 D C 1.932 178.316 176.300 0.139 0.000 0.986 64 D CA 1.266 55.358 54.000 0.155 0.000 0.829 64 D CB -0.478 40.417 40.800 0.158 0.000 0.983 64 D HN 0.229 nan 8.370 nan 0.000 0.453 65 F N 1.442 121.431 119.950 0.065 0.000 2.147 65 F HA -0.253 4.274 4.527 -0.000 0.000 0.301 65 F C 2.179 177.989 175.800 0.017 0.000 1.084 65 F CA 1.188 59.215 58.000 0.045 0.000 1.268 65 F CB -0.003 39.032 39.000 0.060 0.000 1.009 65 F HN -0.204 nan 8.300 nan 0.000 0.486 66 V N -1.004 118.989 119.914 0.131 0.000 2.599 66 V HA 0.166 4.286 4.120 -0.000 0.000 0.245 66 V C 1.911 177.887 176.094 -0.197 0.000 1.046 66 V CA 1.586 63.877 62.300 -0.016 0.000 1.065 66 V CB 0.030 31.910 31.823 0.095 0.000 0.703 66 V HN 0.631 nan 8.190 nan 0.000 0.464 67 G N -2.388 106.303 108.800 -0.182 0.000 2.613 67 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.199 67 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.199 67 G C -0.060 174.677 174.900 -0.271 0.000 0.991 67 G CA -0.416 44.531 45.100 -0.255 0.000 0.756 67 G HN 0.384 nan 8.290 nan 0.000 0.515 68 Y N 2.103 122.433 120.300 0.049 0.000 2.298 68 Y HA 0.497 5.047 4.550 -0.000 0.000 0.329 68 Y C -1.349 174.585 175.900 0.056 0.000 1.293 68 Y CA -1.586 56.544 58.100 0.050 0.000 1.388 68 Y CB 0.880 39.381 38.460 0.068 0.000 1.309 68 Y HN 0.002 nan 8.280 nan 0.000 0.544 69 P HA 0.221 nan 4.420 nan 0.000 0.281 69 P C -0.730 176.675 177.300 0.175 0.000 1.249 69 P CA -0.487 62.696 63.100 0.138 0.000 0.810 69 P CB 1.266 33.025 31.700 0.099 0.000 1.008 70 R N 1.042 121.576 120.500 0.057 0.000 2.747 70 R HA 0.553 4.893 4.340 -0.000 0.000 0.278 70 R C -0.089 176.291 176.300 0.133 0.000 1.153 70 R CA 0.153 56.225 56.100 -0.046 0.000 1.206 70 R CB 0.097 30.126 30.300 -0.452 0.000 1.161 70 R HN 0.670 nan 8.270 nan 0.000 0.589 71 F N -2.505 117.315 119.950 -0.218 0.000 2.765 71 F HA 0.318 4.845 4.527 -0.000 0.000 0.313 71 F C -2.935 172.881 175.800 0.027 0.000 1.136 71 F CA -2.252 55.695 58.000 -0.088 0.000 0.952 71 F CB 0.449 39.429 39.000 -0.033 0.000 1.268 71 F HN 0.340 nan 8.300 nan 0.000 0.441 72 P HA 0.306 nan 4.420 nan 0.000 0.263 72 P C -0.638 176.558 177.300 -0.173 0.000 1.195 72 P CA 0.285 63.353 63.100 -0.053 0.000 0.762 72 P CB 0.679 32.407 31.700 0.047 0.000 0.799 73 A N 6.283 129.039 122.820 -0.108 0.000 2.289 73 A HA 0.561 4.881 4.320 -0.000 0.000 0.298 73 A C -2.076 175.464 177.584 -0.073 0.000 1.208 73 A CA -1.581 50.304 52.037 -0.252 0.000 0.845 73 A CB -0.200 18.564 19.000 -0.393 0.000 1.125 73 A HN 0.385 nan 8.150 nan 0.000 0.517 74 P HA 0.110 nan 4.420 nan 0.000 0.271 74 P C 1.212 178.584 177.300 0.120 0.000 1.218 74 P CA -0.297 62.839 63.100 0.061 0.000 0.780 74 P CB 0.802 32.550 31.700 0.080 0.000 0.901 75 V N 2.724 122.720 119.914 0.137 0.000 2.231 75 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 75 V C 2.338 178.534 176.094 0.170 0.000 1.058 75 V CA 2.465 64.867 62.300 0.170 0.000 1.022 75 V CB -1.385 30.588 31.823 0.250 0.000 0.640 75 V HN 0.592 nan 8.190 nan 0.000 0.445 76 E N -0.636 119.605 120.200 0.068 0.000 2.169 76 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 76 E C 1.801 178.505 176.600 0.173 0.000 1.016 76 E CA 2.036 58.448 56.400 0.020 0.000 0.817 76 E CB -0.445 29.223 29.700 -0.054 0.000 0.736 76 E HN 0.651 nan 8.360 nan 0.000 0.462 77 F N 0.746 120.719 119.950 0.038 0.000 2.014 77 F HA -0.190 4.337 4.527 -0.000 0.000 0.295 77 F C 2.026 177.841 175.800 0.024 0.000 1.145 77 F CA 1.315 59.325 58.000 0.017 0.000 1.178 77 F CB -0.124 38.858 39.000 -0.031 0.000 0.972 77 F HN -0.062 nan 8.300 nan 0.000 0.476 78 I N 0.718 121.477 120.570 0.315 0.000 2.229 78 I HA -0.406 3.764 4.170 -0.000 0.000 0.250 78 I C 2.562 178.764 176.117 0.142 0.000 1.096 78 I CA 1.511 62.926 61.300 0.191 0.000 1.358 78 I CB -2.150 35.937 38.000 0.144 0.000 1.047 78 I HN 0.290 nan 8.210 nan 0.000 0.422 79 A N 1.271 124.192 122.820 0.168 0.000 1.829 79 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 79 A C 2.684 180.307 177.584 0.065 0.000 1.207 79 A CA 2.549 54.690 52.037 0.173 0.000 0.622 79 A CB -1.215 18.020 19.000 0.391 0.000 0.846 79 A HN 0.415 nan 8.150 nan 0.000 0.447 80 A N -0.762 122.062 122.820 0.007 0.000 1.909 80 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 80 A C 2.273 179.848 177.584 -0.016 0.000 1.223 80 A CA 2.776 54.766 52.037 -0.078 0.000 0.658 80 A CB -1.453 17.414 19.000 -0.221 0.000 0.831 80 A HN 0.628 nan 8.150 nan 0.000 0.462 81 V N 0.124 120.025 119.914 -0.021 0.000 2.233 81 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 81 V C 2.440 178.683 176.094 0.248 0.000 1.050 81 V CA 2.133 64.522 62.300 0.148 0.000 1.010 81 V CB -0.795 31.090 31.823 0.104 0.000 0.637 81 V HN 0.598 nan 8.190 nan 0.000 0.444 82 I N 0.354 121.019 120.570 0.158 0.000 2.118 82 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 82 I C 2.763 178.947 176.117 0.111 0.000 1.070 82 I CA 1.895 63.285 61.300 0.151 0.000 1.327 82 I CB -0.767 37.311 38.000 0.130 0.000 1.034 82 I HN 0.364 nan 8.210 nan 0.000 0.405 83 A N -0.036 122.818 122.820 0.057 0.000 1.927 83 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 83 A C 2.265 179.864 177.584 0.025 0.000 1.185 83 A CA 2.130 54.162 52.037 -0.008 0.000 0.639 83 A CB -1.120 17.847 19.000 -0.055 0.000 0.820 83 A HN 0.565 nan 8.150 nan 0.000 0.451 84 Y N -1.693 118.569 120.300 -0.063 0.000 2.206 84 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 84 Y C 2.104 177.905 175.900 -0.165 0.000 1.123 84 Y CA 1.927 59.941 58.100 -0.143 0.000 1.142 84 Y CB -0.179 38.156 38.460 -0.208 0.000 1.006 84 Y HN 0.355 nan 8.280 nan 0.000 0.518 85 Y N -1.100 119.204 120.300 0.006 0.000 2.396 85 Y HA 0.154 4.704 4.550 -0.000 0.000 0.292 85 Y C 0.914 176.732 175.900 -0.136 0.000 1.128 85 Y CA 0.082 58.105 58.100 -0.127 0.000 1.194 85 Y CB -0.578 37.839 38.460 -0.070 0.000 1.124 85 Y HN -0.344 nan 8.280 nan 0.000 0.543 86 V N 2.490 122.469 119.914 0.108 0.000 2.655 86 V HA -0.085 4.035 4.120 -0.000 0.000 0.300 86 V C 0.400 176.465 176.094 -0.049 0.000 1.044 86 V CA -0.496 61.802 62.300 -0.004 0.000 1.095 86 V CB -0.046 31.782 31.823 0.007 0.000 0.952 86 V HN 0.289 nan 8.190 nan 0.000 0.485 87 H N 8.379 127.318 119.070 -0.218 0.000 2.652 87 H HA 0.200 4.756 4.556 -0.000 0.000 0.349 87 H C -1.671 173.546 175.328 -0.185 0.000 1.099 87 H CA -2.144 53.790 56.048 -0.190 0.000 1.417 87 H CB 1.748 31.396 29.762 -0.191 0.000 1.457 87 H HN 0.342 nan 8.280 nan 0.000 0.568 88 P HA -0.241 nan 4.420 nan 0.000 0.218 88 P C 1.772 179.199 177.300 0.212 0.000 1.154 88 P CA 1.079 64.254 63.100 0.126 0.000 0.872 88 P CB 0.134 31.809 31.700 -0.041 0.000 0.790 89 V N -0.169 119.940 119.914 0.325 0.000 2.568 89 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 89 V C 1.775 177.796 176.094 -0.122 0.000 1.072 89 V CA 2.076 64.338 62.300 -0.062 0.000 1.084 89 V CB -1.012 30.571 31.823 -0.400 0.000 0.676 89 V HN 0.125 nan 8.190 nan 0.000 0.469 90 N N -1.061 117.513 118.700 -0.211 0.000 2.205 90 N HA 0.156 4.896 4.740 -0.000 0.000 0.201 90 N C 1.361 176.801 175.510 -0.116 0.000 1.128 90 N CA -0.005 52.843 53.050 -0.337 0.000 0.867 90 N CB 0.287 38.123 38.487 -1.084 0.000 0.996 90 N HN 0.250 nan 8.380 nan 0.000 0.503 91 I N 1.136 121.714 120.570 0.013 0.000 2.248 91 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 91 I C 2.193 178.548 176.117 0.398 0.000 1.107 91 I CA 1.270 62.644 61.300 0.124 0.000 1.373 91 I CB -0.867 37.141 38.000 0.014 0.000 1.055 91 I HN 0.322 nan 8.210 nan 0.000 0.418 92 Q N 0.339 120.447 119.800 0.514 0.000 1.942 92 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 92 Q C 2.364 178.492 176.000 0.213 0.000 0.987 92 Q CA 2.905 58.959 55.803 0.417 0.000 0.844 92 Q CB -0.208 28.545 28.738 0.025 0.000 0.911 92 Q HN 0.570 nan 8.270 nan 0.000 0.423 93 T N -0.559 114.112 114.554 0.195 0.000 2.737 93 T HA -0.177 4.172 4.350 -0.000 0.000 0.269 93 T C 1.776 176.678 174.700 0.336 0.000 1.040 93 T CA 1.624 63.862 62.100 0.230 0.000 1.142 93 T CB -0.343 68.707 68.868 0.304 0.000 0.861 93 T HN 0.378 nan 8.240 nan 0.000 0.456 94 A N 0.125 123.241 122.820 0.494 0.000 1.948 94 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 94 A C 2.926 180.703 177.584 0.322 0.000 1.177 94 A CA 1.791 54.181 52.037 0.587 0.000 0.636 94 A CB -1.488 17.821 19.000 0.514 0.000 0.815 94 A HN 0.724 nan 8.150 nan 0.000 0.449 95 C N -1.642 117.840 119.300 0.304 0.000 2.476 95 C HA 0.011 4.471 4.460 -0.000 0.000 0.278 95 C C 2.508 177.597 174.990 0.164 0.000 1.274 95 C CA 0.957 60.131 59.018 0.260 0.000 1.713 95 C CB -1.226 26.761 27.740 0.411 0.000 2.039 95 C HN 0.701 nan 8.230 nan 0.000 0.484 96 L N 2.313 123.612 121.223 0.126 0.000 2.051 96 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 96 L C 2.188 179.087 176.870 0.047 0.000 1.076 96 L CA 2.135 57.010 54.840 0.058 0.000 0.758 96 L CB -0.814 41.263 42.059 0.030 0.000 0.890 96 L HN 0.443 nan 8.230 nan 0.000 0.433 97 I N -3.100 117.505 120.570 0.059 0.000 2.394 97 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 97 I C 2.008 178.138 176.117 0.022 0.000 1.136 97 I CA 1.101 62.409 61.300 0.012 0.000 1.425 97 I CB -0.856 37.121 38.000 -0.037 0.000 1.079 97 I HN 0.286 nan 8.210 nan 0.000 0.425 98 M N 0.996 120.631 119.600 0.059 0.000 2.476 98 M HA 0.093 4.573 4.480 -0.000 0.000 0.262 98 M C 0.976 177.303 176.300 0.046 0.000 1.111 98 M CA 0.197 55.532 55.300 0.059 0.000 1.127 98 M CB -0.919 31.734 32.600 0.088 0.000 1.376 98 M HN 0.327 nan 8.290 nan 0.000 0.465 99 E N 1.031 121.258 120.200 0.045 0.000 3.311 99 E HA -0.033 4.317 4.350 -0.000 0.000 0.264 99 E C 0.731 177.333 176.600 0.002 0.000 0.875 99 E CA 1.108 57.522 56.400 0.023 0.000 0.969 99 E CB 0.231 29.940 29.700 0.015 0.000 0.910 99 E HN 0.511 nan 8.360 nan 0.000 0.548 100 G N 3.229 112.019 108.800 -0.017 0.000 4.455 100 G HA2 0.004 3.964 3.960 -0.000 0.000 0.182 100 G HA3 0.004 3.964 3.960 -0.000 0.000 0.182 100 G C 0.238 175.110 174.900 -0.046 0.000 1.631 100 G CA 0.064 45.148 45.100 -0.027 0.000 0.878 100 G HN 0.949 nan 8.290 nan 0.000 0.295 101 A N 0.609 123.412 122.820 -0.030 0.000 2.504 101 A HA 0.533 4.853 4.320 -0.000 0.000 0.242 101 A C 0.234 177.760 177.584 -0.095 0.000 1.100 101 A CA 1.059 53.076 52.037 -0.033 0.000 0.786 101 A CB -0.065 18.937 19.000 0.004 0.000 1.050 101 A HN 0.552 nan 8.150 nan 0.000 0.512 102 E N -0.907 119.249 120.200 -0.074 0.000 2.263 102 E HA 0.509 4.859 4.350 -0.000 0.000 0.264 102 E C -1.155 175.434 176.600 -0.019 0.000 0.923 102 E CA -0.484 55.841 56.400 -0.125 0.000 0.802 102 E CB 1.392 31.053 29.700 -0.065 0.000 1.228 102 E HN 0.536 nan 8.360 nan 0.000 0.417 103 F N 1.247 121.161 119.950 -0.060 0.000 2.506 103 F HA -0.060 4.467 4.527 -0.000 0.000 0.351 103 F C 2.236 178.004 175.800 -0.053 0.000 1.136 103 F CA -0.086 57.856 58.000 -0.096 0.000 1.298 103 F CB 0.856 39.781 39.000 -0.126 0.000 1.145 103 F HN 0.676 nan 8.300 nan 0.000 0.593 104 T N -1.235 113.413 114.554 0.156 0.000 2.620 104 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 104 T C 1.498 176.246 174.700 0.081 0.000 1.044 104 T CA 1.810 63.962 62.100 0.087 0.000 1.161 104 T CB -0.424 68.475 68.868 0.050 0.000 0.862 104 T HN 0.632 nan 8.240 nan 0.000 0.438 105 E N 1.631 121.878 120.200 0.078 0.000 2.063 105 E HA -0.261 4.089 4.350 -0.000 0.000 0.221 105 E C 2.376 179.019 176.600 0.072 0.000 1.052 105 E CA 1.828 58.269 56.400 0.068 0.000 0.891 105 E CB -0.575 29.169 29.700 0.074 0.000 0.792 105 E HN 0.532 nan 8.360 nan 0.000 0.482 106 N N 0.879 119.635 118.700 0.094 0.000 2.069 106 N HA -0.195 4.544 4.740 -0.000 0.000 0.196 106 N C 2.066 177.603 175.510 0.045 0.000 1.024 106 N CA 1.093 54.180 53.050 0.061 0.000 0.869 106 N CB -0.580 37.934 38.487 0.045 0.000 1.035 106 N HN 0.234 nan 8.380 nan 0.000 0.434 107 I N 0.770 121.371 120.570 0.052 0.000 2.118 107 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 107 I C 2.092 178.234 176.117 0.041 0.000 1.070 107 I CA 1.130 62.458 61.300 0.046 0.000 1.327 107 I CB -0.327 37.707 38.000 0.058 0.000 1.034 107 I HN 0.044 nan 8.210 nan 0.000 0.405 108 I N 0.935 121.531 120.570 0.043 0.000 2.335 108 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 108 I C 1.591 177.725 176.117 0.029 0.000 1.129 108 I CA 1.428 62.750 61.300 0.035 0.000 1.402 108 I CB -0.332 37.689 38.000 0.035 0.000 1.069 108 I HN 0.250 nan 8.210 nan 0.000 0.424 109 N N 0.627 119.345 118.700 0.031 0.000 2.268 109 N HA 0.144 4.884 4.740 -0.000 0.000 0.204 109 N C 0.566 176.088 175.510 0.021 0.000 1.124 109 N CA 0.661 53.726 53.050 0.025 0.000 0.838 109 N CB 0.302 38.807 38.487 0.029 0.000 0.994 109 N HN 0.260 nan 8.380 nan 0.000 0.489 110 G N 0.705 109.517 108.800 0.020 0.000 2.334 110 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.279 110 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.279 110 G C -0.526 174.382 174.900 0.013 0.000 0.918 110 G CA 0.262 45.371 45.100 0.016 0.000 1.314 110 G HN 0.151 nan 8.290 nan 0.000 0.463 111 V N 1.860 121.782 119.914 0.014 0.000 2.555 111 V HA 0.206 4.326 4.120 -0.000 0.000 0.283 111 V C 0.378 176.474 176.094 0.002 0.000 1.020 111 V CA -0.968 61.338 62.300 0.010 0.000 0.883 111 V CB 1.656 33.488 31.823 0.015 0.000 1.030 111 V HN 0.619 nan 8.190 nan 0.000 0.448 112 E N 4.567 124.766 120.200 -0.002 0.000 2.415 112 E HA 0.209 4.558 4.350 -0.000 0.000 0.260 112 E C 0.187 176.774 176.600 -0.020 0.000 1.016 112 E CA 0.076 56.469 56.400 -0.011 0.000 0.924 112 E CB 0.510 30.204 29.700 -0.010 0.000 0.961 112 E HN 0.397 nan 8.360 nan 0.000 0.459 113 R N 4.967 125.445 120.500 -0.037 0.000 2.994 113 R HA 0.169 4.509 4.340 -0.000 0.000 0.219 113 R C -2.900 173.338 176.300 -0.104 0.000 1.645 113 R CA -1.576 54.488 56.100 -0.059 0.000 1.362 113 R CB 0.614 30.884 30.300 -0.051 0.000 1.572 113 R HN 0.306 nan 8.270 nan 0.000 0.659 114 P HA 0.039 nan 4.420 nan 0.000 0.267 114 P C 0.198 177.410 177.300 -0.146 0.000 1.205 114 P CA -0.178 62.857 63.100 -0.108 0.000 0.765 114 P CB 0.994 32.655 31.700 -0.066 0.000 0.828 115 V N 5.095 124.879 119.914 -0.216 0.000 2.521 115 V HA 0.004 4.124 4.120 -0.000 0.000 0.286 115 V C 0.983 177.006 176.094 -0.119 0.000 1.034 115 V CA 0.362 62.512 62.300 -0.250 0.000 1.045 115 V CB -0.089 31.505 31.823 -0.383 0.000 0.974 115 V HN 0.472 nan 8.190 nan 0.000 0.480 116 K N 3.998 124.350 120.400 -0.080 0.000 2.118 116 K HA 0.575 4.895 4.320 -0.000 0.000 0.267 116 K C 1.255 177.854 176.600 -0.003 0.000 0.991 116 K CA 0.340 56.607 56.287 -0.034 0.000 0.916 116 K CB 1.294 33.780 32.500 -0.024 0.000 1.041 116 K HN 0.748 nan 8.250 nan 0.000 0.455 117 A N 3.200 126.027 122.820 0.012 0.000 1.861 117 A HA -0.406 3.914 4.320 -0.000 0.000 0.248 117 A C 2.140 179.775 177.584 0.086 0.000 2.075 117 A CA 3.186 55.248 52.037 0.042 0.000 0.818 117 A CB -1.768 17.237 19.000 0.007 0.000 0.844 117 A HN 0.948 nan 8.150 nan 0.000 0.498 118 A N -1.468 121.383 122.820 0.052 0.000 1.929 118 A HA -0.338 3.982 4.320 -0.000 0.000 0.221 118 A C 1.984 179.679 177.584 0.186 0.000 1.211 118 A CA 2.597 54.691 52.037 0.094 0.000 0.657 118 A CB -0.855 18.176 19.000 0.052 0.000 0.827 118 A HN 0.776 nan 8.150 nan 0.000 0.462 119 E N -0.749 119.534 120.200 0.139 0.000 2.017 119 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 119 E C 2.023 178.784 176.600 0.268 0.000 0.997 119 E CA 0.993 57.506 56.400 0.190 0.000 0.804 119 E CB -0.273 29.481 29.700 0.089 0.000 0.757 119 E HN 0.551 nan 8.360 nan 0.000 0.448 120 L N 0.314 121.661 121.223 0.207 0.000 2.054 120 L HA -0.286 4.054 4.340 -0.000 0.000 0.220 120 L C 2.383 179.437 176.870 0.306 0.000 1.081 120 L CA 1.607 56.597 54.840 0.250 0.000 0.780 120 L CB -0.496 41.675 42.059 0.187 0.000 0.893 120 L HN 0.235 nan 8.230 nan 0.000 0.438 121 F N 0.044 120.066 119.950 0.121 0.000 1.997 121 F HA -0.272 4.255 4.527 -0.000 0.000 0.296 121 F C 2.531 178.381 175.800 0.084 0.000 1.160 121 F CA 1.623 59.677 58.000 0.089 0.000 1.176 121 F CB -0.858 38.181 39.000 0.065 0.000 0.964 121 F HN 0.108 nan 8.300 nan 0.000 0.484 122 A N 0.008 122.990 122.820 0.270 0.000 1.909 122 A HA -0.345 3.975 4.320 -0.000 0.000 0.221 122 A C 2.218 179.822 177.584 0.033 0.000 1.223 122 A CA 2.259 54.375 52.037 0.131 0.000 0.658 122 A CB -1.804 17.318 19.000 0.203 0.000 0.831 122 A HN 0.506 nan 8.150 nan 0.000 0.462 123 F N 1.456 121.424 119.950 0.030 0.000 2.069 123 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 123 F C 2.983 178.683 175.800 -0.167 0.000 1.113 123 F CA 2.701 60.672 58.000 -0.048 0.000 1.214 123 F CB -0.916 38.116 39.000 0.053 0.000 0.978 123 F HN 0.422 nan 8.300 nan 0.000 0.474 124 T N -0.887 113.601 114.554 -0.110 0.000 2.684 124 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 124 T C 2.085 176.548 174.700 -0.395 0.000 1.036 124 T CA 1.466 63.420 62.100 -0.243 0.000 1.148 124 T CB -0.956 67.831 68.868 -0.134 0.000 0.863 124 T HN 0.154 nan 8.240 nan 0.000 0.436 125 L N 1.363 122.337 121.223 -0.414 0.000 1.997 125 L HA -0.059 4.281 4.340 -0.000 0.000 0.216 125 L C 2.986 179.645 176.870 -0.351 0.000 1.074 125 L CA 1.848 56.454 54.840 -0.389 0.000 0.763 125 L CB -1.273 40.568 42.059 -0.363 0.000 0.890 125 L HN 0.392 nan 8.230 nan 0.000 0.434 126 R N -1.100 119.135 120.500 -0.443 0.000 2.070 126 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 126 R C 2.198 178.067 176.300 -0.719 0.000 1.137 126 R CA 1.438 57.257 56.100 -0.470 0.000 0.945 126 R CB -0.277 29.697 30.300 -0.544 0.000 0.845 126 R HN 0.208 nan 8.270 nan 0.000 0.430 127 V N 1.003 120.250 119.914 -1.112 0.000 2.453 127 V HA -0.299 3.821 4.120 -0.000 0.000 0.252 127 V C 2.447 178.306 176.094 -0.392 0.000 1.068 127 V CA 1.832 63.553 62.300 -0.966 0.000 1.070 127 V CB -0.602 30.791 31.823 -0.717 0.000 0.664 127 V HN 0.356 nan 8.190 nan 0.000 0.461 128 R N -0.556 119.754 120.500 -0.316 0.000 2.115 128 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 128 R C 2.286 178.526 176.300 -0.100 0.000 1.100 128 R CA 1.266 57.260 56.100 -0.177 0.000 0.980 128 R CB -0.227 29.959 30.300 -0.190 0.000 0.875 128 R HN 0.535 nan 8.270 nan 0.000 0.445 129 A N -0.051 122.723 122.820 -0.077 0.000 1.854 129 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 129 A C 2.215 179.831 177.584 0.055 0.000 1.192 129 A CA 1.414 53.443 52.037 -0.014 0.000 0.611 129 A CB -0.988 18.012 19.000 -0.000 0.000 0.832 129 A HN 0.474 nan 8.150 nan 0.000 0.442 130 G N -0.292 108.636 108.800 0.212 0.000 2.559 130 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 130 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 130 G C 0.701 175.701 174.900 0.165 0.000 1.126 130 G CA 0.662 45.919 45.100 0.261 0.000 0.778 130 G HN 0.558 nan 8.290 nan 0.000 0.543 131 N N -0.047 118.716 118.700 0.106 0.000 2.530 131 N HA 0.303 5.043 4.740 -0.000 0.000 0.277 131 N C 1.090 176.614 175.510 0.024 0.000 1.168 131 N CA 0.641 53.727 53.050 0.060 0.000 0.979 131 N CB 1.211 39.716 38.487 0.030 0.000 1.141 131 N HN -0.040 nan 8.380 nan 0.000 0.459 132 T N -2.249 112.317 114.554 0.021 0.000 3.009 132 T HA 0.210 4.560 4.350 -0.000 0.000 0.267 132 T C -0.513 174.193 174.700 0.009 0.000 0.942 132 T CA -0.253 61.849 62.100 0.003 0.000 0.883 132 T CB 0.096 68.962 68.868 -0.005 0.000 1.192 132 T HN 0.421 nan 8.240 nan 0.000 0.524 133 D N 3.247 123.667 120.400 0.035 0.000 2.563 133 D HA 0.334 4.974 4.640 -0.000 0.000 0.222 133 D C -0.035 176.340 176.300 0.125 0.000 1.145 133 D CA -0.003 54.034 54.000 0.062 0.000 1.001 133 D CB 1.298 42.129 40.800 0.053 0.000 1.049 133 D HN 0.184 nan 8.370 nan 0.000 0.515 134 V N 2.182 122.110 119.914 0.024 0.000 2.843 134 V HA -0.092 4.028 4.120 -0.000 0.000 0.305 134 V C 1.867 177.862 176.094 -0.165 0.000 1.065 134 V CA -0.149 62.100 62.300 -0.085 0.000 1.116 134 V CB 1.371 33.124 31.823 -0.116 0.000 0.968 134 V HN 0.402 nan 8.190 nan 0.000 0.487 135 L N 4.327 125.194 121.223 -0.594 0.000 1.955 135 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 135 L C 2.725 179.442 176.870 -0.254 0.000 1.072 135 L CA 2.867 57.278 54.840 -0.716 0.000 0.755 135 L CB -0.821 40.620 42.059 -1.029 0.000 0.888 135 L HN 1.062 nan 8.230 nan 0.000 0.432 136 T N -2.159 112.265 114.554 -0.217 0.000 2.684 136 T HA -0.405 3.945 4.350 -0.000 0.000 0.259 136 T C 1.633 176.294 174.700 -0.065 0.000 1.086 136 T CA 2.160 64.195 62.100 -0.109 0.000 1.155 136 T CB -1.373 67.434 68.868 -0.100 0.000 0.848 136 T HN 0.555 nan 8.240 nan 0.000 0.464 137 D N 1.963 122.328 120.400 -0.058 0.000 2.271 137 D HA 0.031 4.671 4.640 -0.000 0.000 0.207 137 D C 2.066 178.360 176.300 -0.011 0.000 0.983 137 D CA 1.354 55.337 54.000 -0.027 0.000 0.878 137 D CB -0.565 40.226 40.800 -0.015 0.000 0.920 137 D HN 0.782 nan 8.370 nan 0.000 0.479 138 A N -0.005 122.810 122.820 -0.008 0.000 2.308 138 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 138 A C 1.758 179.347 177.584 0.009 0.000 1.216 138 A CA 0.042 52.092 52.037 0.021 0.000 0.864 138 A CB -0.141 18.905 19.000 0.077 0.000 0.902 138 A HN 0.031 nan 8.150 nan 0.000 0.499 139 E N 0.295 120.489 120.200 -0.009 0.000 2.355 139 E HA -0.264 4.086 4.350 -0.000 0.000 0.209 139 E C 1.277 177.851 176.600 -0.043 0.000 1.050 139 E CA 1.465 57.852 56.400 -0.021 0.000 0.843 139 E CB 0.051 29.737 29.700 -0.023 0.000 0.742 139 E HN 0.460 nan 8.360 nan 0.000 0.489 140 E N -0.256 119.928 120.200 -0.026 0.000 2.418 140 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 140 E C 1.354 177.935 176.600 -0.032 0.000 1.026 140 E CA 0.876 57.256 56.400 -0.033 0.000 0.862 140 E CB -0.431 29.257 29.700 -0.020 0.000 0.799 140 E HN 0.578 nan 8.360 nan 0.000 0.518 141 N N -0.574 118.121 118.700 -0.008 0.000 2.272 141 N HA -0.156 4.583 4.740 -0.000 0.000 0.185 141 N C 1.503 176.995 175.510 -0.031 0.000 1.014 141 N CA 1.311 54.377 53.050 0.026 0.000 0.870 141 N CB -0.335 38.218 38.487 0.109 0.000 0.975 141 N HN -0.089 nan 8.380 nan 0.000 0.433 142 V N 1.591 121.420 119.914 -0.141 0.000 2.546 142 V HA -0.323 3.797 4.120 -0.000 0.000 0.254 142 V C 2.787 178.783 176.094 -0.164 0.000 1.076 142 V CA 2.076 64.201 62.300 -0.291 0.000 1.087 142 V CB -1.166 30.461 31.823 -0.327 0.000 0.674 142 V HN 0.582 nan 8.190 nan 0.000 0.470 143 R N 2.114 122.559 120.500 -0.093 0.000 2.096 143 R HA -0.282 4.058 4.340 -0.000 0.000 0.240 143 R C 1.875 178.143 176.300 -0.054 0.000 1.139 143 R CA 2.420 58.483 56.100 -0.062 0.000 0.952 143 R CB -0.679 29.598 30.300 -0.038 0.000 0.854 143 R HN 0.704 nan 8.270 nan 0.000 0.436 144 Q N 1.201 120.978 119.800 -0.038 0.000 2.491 144 Q HA -0.007 4.333 4.340 -0.000 0.000 0.214 144 Q C 1.465 177.439 176.000 -0.043 0.000 0.970 144 Q CA 0.853 56.634 55.803 -0.038 0.000 0.960 144 Q CB -0.019 28.716 28.738 -0.005 0.000 0.996 144 Q HN 0.497 nan 8.270 nan 0.000 0.524 145 K N 0.280 120.651 120.400 -0.049 0.000 2.459 145 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 145 K C -0.067 176.524 176.600 -0.016 0.000 1.030 145 K CA 0.119 56.391 56.287 -0.025 0.000 1.026 145 K CB 0.355 32.791 32.500 -0.106 0.000 0.809 145 K HN 0.166 nan 8.250 nan 0.000 0.504 146 L N 0.163 121.363 121.223 -0.039 0.000 2.216 146 L HA 0.316 4.656 4.340 -0.000 0.000 0.260 146 L C 1.113 177.978 176.870 -0.009 0.000 1.036 146 L CA -0.744 54.095 54.840 -0.002 0.000 0.914 146 L CB 1.377 43.442 42.059 0.011 0.000 1.501 146 L HN -0.011 nan 8.230 nan 0.000 0.485 147 R N 0.250 120.809 120.500 0.098 0.000 2.211 147 R HA 0.062 4.402 4.340 -0.000 0.000 0.240 147 R C 0.317 176.761 176.300 0.239 0.000 1.144 147 R CA 1.188 57.437 56.100 0.248 0.000 0.992 147 R CB -0.854 29.551 30.300 0.175 0.000 0.869 147 R HN 0.435 nan 8.270 nan 0.000 0.462 148 A N 0.000 122.877 122.820 0.095 0.000 2.254 148 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 148 A CA 0.000 52.083 52.037 0.077 0.000 0.836 148 A CB 0.000 19.033 19.000 0.055 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486