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 2gw8_1_A DATA FIRST_RESID 0 DATA SEQUENCE PMKKIEAIVK PFKLDDVREA LTEIGITGMT VSEVKGFGRX XXXXXXXXXX DATA SEQUENCE XXXVDFLPKI KIELVLADDA VERAIDVIVE VARSGKIGDG KIFVLPVEEA DATA SEQUENCE IRIRTGERSD AAV 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.303 177.300 0.005 0.000 1.155 0 P CA 0.000 63.102 63.100 0.004 0.000 0.800 0 P CB 0.000 31.702 31.700 0.004 0.000 0.726 1 M N 1.643 121.247 119.600 0.005 0.000 2.598 1 M HA 0.707 5.188 4.480 0.001 0.000 0.317 1 M C -0.228 176.077 176.300 0.008 0.000 1.201 1 M CA -0.988 54.316 55.300 0.006 0.000 0.971 1 M CB 1.763 34.367 32.600 0.006 0.000 1.657 1 M HN 0.435 nan 8.290 nan 0.000 0.470 2 K N 1.002 121.408 120.400 0.010 0.000 2.482 2 K HA 0.538 4.859 4.320 0.001 0.000 0.257 2 K C -1.195 175.415 176.600 0.017 0.000 0.969 2 K CA -0.756 55.539 56.287 0.014 0.000 0.842 2 K CB 2.862 35.371 32.500 0.016 0.000 1.359 2 K HN 0.566 nan 8.250 nan 0.000 0.441 3 K N 1.865 122.279 120.400 0.023 0.000 2.270 3 K HA 0.511 4.831 4.320 0.001 0.000 0.255 3 K C -0.844 175.779 176.600 0.040 0.000 0.936 3 K CA -0.521 55.783 56.287 0.028 0.000 0.809 3 K CB 0.999 33.517 32.500 0.029 0.000 1.131 3 K HN 0.527 nan 8.250 nan 0.000 0.427 4 I N 3.463 124.053 120.570 0.034 0.000 2.378 4 I HA 0.230 4.401 4.170 0.001 0.000 0.291 4 I C -0.519 175.623 176.117 0.042 0.000 0.992 4 I CA -0.599 60.722 61.300 0.035 0.000 1.154 4 I CB 1.872 39.878 38.000 0.010 0.000 1.315 4 I HN 0.579 nan 8.210 nan 0.000 0.448 5 E N 5.609 125.851 120.200 0.070 0.000 2.165 5 E HA 0.635 4.986 4.350 0.001 0.000 0.266 5 E C -1.004 175.587 176.600 -0.015 0.000 0.889 5 E CA -0.713 55.737 56.400 0.084 0.000 0.756 5 E CB 2.265 32.097 29.700 0.221 0.000 1.131 5 E HN 0.637 nan 8.360 nan 0.000 0.411 6 A N 4.624 127.416 122.820 -0.046 0.000 2.311 6 A HA 0.479 4.799 4.320 0.001 0.000 0.306 6 A C -0.663 176.864 177.584 -0.095 0.000 1.189 6 A CA -0.687 51.279 52.037 -0.118 0.000 0.791 6 A CB 0.529 19.474 19.000 -0.092 0.000 1.172 6 A HN 0.478 nan 8.150 nan 0.000 0.481 7 I N 4.521 125.009 120.570 -0.136 0.000 2.307 7 I HA 0.444 4.615 4.170 0.001 0.000 0.289 7 I C 0.178 176.235 176.117 -0.101 0.000 1.021 7 I CA -0.251 61.002 61.300 -0.077 0.000 1.224 7 I CB 0.443 38.425 38.000 -0.031 0.000 1.376 7 I HN 0.517 nan 8.210 nan 0.000 0.470 8 V N 3.631 123.485 119.914 -0.100 0.000 3.160 8 V HA 0.602 4.722 4.120 0.001 0.000 0.310 8 V C -0.090 175.894 176.094 -0.184 0.000 1.181 8 V CA -1.365 60.853 62.300 -0.135 0.000 1.047 8 V CB 1.909 33.651 31.823 -0.135 0.000 1.068 8 V HN 0.569 nan 8.190 nan 0.000 0.441 9 K N 1.752 121.978 120.400 -0.290 0.000 2.436 9 K HA 0.233 4.554 4.320 0.001 0.000 0.275 9 K C -1.916 174.382 176.600 -0.504 0.000 0.999 9 K CA -0.642 55.348 56.287 -0.495 0.000 0.980 9 K CB 0.595 32.549 32.500 -0.910 0.000 0.919 9 K HN 0.511 nan 8.250 nan 0.000 0.484 10 P HA -0.197 nan 4.420 nan 0.000 0.216 10 P C 0.494 177.725 177.300 -0.116 0.000 1.153 10 P CA 1.345 64.344 63.100 -0.169 0.000 0.858 10 P CB -0.002 31.686 31.700 -0.020 0.000 0.789 11 F N -2.514 117.435 119.950 -0.001 0.000 2.795 11 F HA 0.239 4.766 4.527 0.000 0.000 0.303 11 F C 1.223 177.021 175.800 -0.004 0.000 1.186 11 F CA 0.211 58.210 58.000 -0.003 0.000 1.415 11 F CB -0.755 38.243 39.000 -0.004 0.000 1.106 11 F HN -0.254 nan 8.300 nan 0.000 0.558 12 K N 0.654 120.983 120.400 -0.118 0.000 2.358 12 K HA 0.225 4.546 4.320 0.001 0.000 0.197 12 K C 1.906 178.487 176.600 -0.030 0.000 1.025 12 K CA -0.021 56.232 56.287 -0.057 0.000 1.104 12 K CB -0.087 32.327 32.500 -0.144 0.000 0.855 12 K HN 0.453 nan 8.250 nan 0.000 0.531 13 L N 1.414 122.621 121.223 -0.026 0.000 1.971 13 L HA -0.282 4.058 4.340 0.001 0.000 0.215 13 L C 1.481 178.352 176.870 0.002 0.000 1.072 13 L CA 1.865 56.697 54.840 -0.014 0.000 0.758 13 L CB -0.184 41.872 42.059 -0.005 0.000 0.889 13 L HN 0.185 nan 8.230 nan 0.000 0.433 14 D N -0.031 120.380 120.400 0.019 0.000 2.106 14 D HA -0.225 4.415 4.640 0.001 0.000 0.191 14 D C 1.777 178.085 176.300 0.014 0.000 0.997 14 D CA 1.632 55.643 54.000 0.019 0.000 0.834 14 D CB -0.348 40.470 40.800 0.029 0.000 0.956 14 D HN 0.376 nan 8.370 nan 0.000 0.448 15 D N 0.026 120.437 120.400 0.019 0.000 2.123 15 D HA -0.111 4.530 4.640 0.001 0.000 0.196 15 D C 2.301 178.602 176.300 0.002 0.000 0.992 15 D CA 0.432 54.440 54.000 0.014 0.000 0.833 15 D CB -0.338 40.474 40.800 0.021 0.000 0.954 15 D HN 0.073 nan 8.370 nan 0.000 0.455 16 V N 0.828 120.738 119.914 -0.006 0.000 2.307 16 V HA -0.220 3.901 4.120 0.001 0.000 0.245 16 V C 2.497 178.585 176.094 -0.009 0.000 1.045 16 V CA 1.527 63.819 62.300 -0.014 0.000 1.024 16 V CB -0.333 31.474 31.823 -0.026 0.000 0.651 16 V HN 0.135 nan 8.190 nan 0.000 0.449 17 R N 0.399 120.895 120.500 -0.006 0.000 2.080 17 R HA -0.244 4.097 4.340 0.001 0.000 0.236 17 R C 2.416 178.715 176.300 -0.001 0.000 1.137 17 R CA 2.096 58.194 56.100 -0.003 0.000 0.943 17 R CB -0.448 29.852 30.300 0.000 0.000 0.846 17 R HN 0.847 nan 8.270 nan 0.000 0.431 18 E N 0.608 120.809 120.200 0.001 0.000 2.106 18 E HA -0.142 4.209 4.350 0.001 0.000 0.192 18 E C 1.936 178.536 176.600 0.000 0.000 0.984 18 E CA 1.190 57.591 56.400 0.002 0.000 0.806 18 E CB -0.203 29.500 29.700 0.005 0.000 0.750 18 E HN 0.304 nan 8.360 nan 0.000 0.458 19 A N 1.608 124.427 122.820 -0.001 0.000 1.902 19 A HA -0.089 4.231 4.320 0.001 0.000 0.217 19 A C 2.296 179.878 177.584 -0.004 0.000 1.181 19 A CA 1.299 53.335 52.037 -0.003 0.000 0.623 19 A CB -0.667 18.330 19.000 -0.005 0.000 0.818 19 A HN 0.296 nan 8.150 nan 0.000 0.443 20 L N -0.963 120.257 121.223 -0.005 0.000 2.109 20 L HA -0.121 4.220 4.340 0.001 0.000 0.207 20 L C 2.725 179.593 176.870 -0.003 0.000 1.086 20 L CA 1.602 56.439 54.840 -0.005 0.000 0.760 20 L CB -0.801 41.255 42.059 -0.006 0.000 0.910 20 L HN 0.316 nan 8.230 nan 0.000 0.437 21 T N -0.693 113.860 114.554 -0.002 0.000 2.803 21 T HA -0.199 4.151 4.350 0.001 0.000 0.269 21 T C 1.674 176.373 174.700 -0.000 0.000 1.052 21 T CA 1.240 63.340 62.100 -0.000 0.000 1.136 21 T CB -0.174 68.694 68.868 0.001 0.000 0.864 21 T HN 0.387 nan 8.240 nan 0.000 0.467 22 E N 0.726 120.926 120.200 -0.000 0.000 2.204 22 E HA -0.064 4.286 4.350 0.001 0.000 0.195 22 E C 1.736 178.335 176.600 -0.001 0.000 0.990 22 E CA 0.827 57.227 56.400 -0.000 0.000 0.821 22 E CB -0.201 29.499 29.700 -0.000 0.000 0.750 22 E HN 0.693 nan 8.360 nan 0.000 0.477 23 I N -4.089 116.481 120.570 -0.001 0.000 3.914 23 I HA 0.419 4.589 4.170 0.001 0.000 0.333 23 I C 0.934 177.051 176.117 -0.001 0.000 1.449 23 I CA 0.189 61.488 61.300 -0.001 0.000 1.135 23 I CB 0.425 38.423 38.000 -0.002 0.000 1.073 23 I HN 0.040 nan 8.210 nan 0.000 0.401 24 G N 2.214 111.014 108.800 -0.001 0.000 2.141 24 G HA2 -0.213 3.748 3.960 0.001 0.000 0.242 24 G HA3 -0.213 3.748 3.960 0.001 0.000 0.242 24 G C -0.088 174.812 174.900 -0.000 0.000 0.982 24 G CA 0.046 45.146 45.100 -0.000 0.000 0.662 24 G HN 0.483 nan 8.290 nan 0.000 0.527 25 I N 1.508 122.078 120.570 -0.001 0.000 2.355 25 I HA 0.464 4.634 4.170 0.001 0.000 0.288 25 I C 1.318 177.434 176.117 -0.001 0.000 0.999 25 I CA 0.031 61.331 61.300 -0.001 0.000 1.163 25 I CB 1.782 39.781 38.000 -0.002 0.000 1.316 25 I HN 0.233 nan 8.210 nan 0.000 0.454 26 T N 0.524 115.078 114.554 0.000 0.000 3.028 26 T HA 0.141 4.491 4.350 0.001 0.000 0.250 26 T C 1.012 175.713 174.700 0.001 0.000 0.979 26 T CA 0.070 62.170 62.100 0.000 0.000 1.004 26 T CB 0.101 68.969 68.868 0.001 0.000 1.120 26 T HN 0.538 nan 8.240 nan 0.000 0.482 27 G N 3.254 112.055 108.800 0.001 0.000 2.356 27 G HA2 0.547 4.508 3.960 0.001 0.000 0.273 27 G HA3 0.547 4.508 3.960 0.001 0.000 0.273 27 G C -0.315 174.586 174.900 0.002 0.000 1.213 27 G CA -0.531 44.570 45.100 0.002 0.000 0.955 27 G HN 0.802 nan 8.290 nan 0.000 0.454 28 M N 0.788 120.389 119.600 0.002 0.000 2.622 28 M HA 0.719 5.200 4.480 0.001 0.000 0.276 28 M C -0.986 175.315 176.300 0.002 0.000 1.265 28 M CA -0.826 54.475 55.300 0.002 0.000 0.850 28 M CB 2.209 34.808 32.600 -0.001 0.000 1.720 28 M HN 0.140 nan 8.290 nan 0.000 0.465 29 T N 1.454 116.010 114.554 0.003 0.000 2.856 29 T HA 0.742 5.092 4.350 0.001 0.000 0.283 29 T C -1.049 173.653 174.700 0.003 0.000 1.008 29 T CA -0.580 61.523 62.100 0.004 0.000 0.997 29 T CB 1.934 70.806 68.868 0.006 0.000 0.992 29 T HN 0.531 nan 8.240 nan 0.000 0.454 30 V N 2.961 122.877 119.914 0.003 0.000 2.638 30 V HA 0.770 4.891 4.120 0.001 0.000 0.306 30 V C -0.304 175.792 176.094 0.003 0.000 1.052 30 V CA -0.856 61.445 62.300 0.001 0.000 0.885 30 V CB 1.963 33.785 31.823 -0.001 0.000 0.999 30 V HN 1.074 nan 8.190 nan 0.000 0.424 31 S N 2.645 118.347 115.700 0.003 0.000 2.570 31 S HA 0.724 5.195 4.470 0.001 0.000 0.286 31 S C -1.141 173.461 174.600 0.003 0.000 1.099 31 S CA -1.014 57.188 58.200 0.004 0.000 0.913 31 S CB 2.383 65.588 63.200 0.007 0.000 1.085 31 S HN 0.572 nan 8.310 nan 0.000 0.480 32 E N 1.409 121.611 120.200 0.003 0.000 2.200 32 E HA 0.558 4.909 4.350 0.001 0.000 0.283 32 E C 0.128 176.727 176.600 -0.002 0.000 1.015 32 E CA -0.601 55.800 56.400 0.002 0.000 0.819 32 E CB 1.496 31.200 29.700 0.006 0.000 1.081 32 E HN 0.769 nan 8.360 nan 0.000 0.397 33 V N -0.725 119.187 119.914 -0.003 0.000 3.160 33 V HA 0.600 4.720 4.120 0.001 0.000 0.310 33 V C -0.661 175.419 176.094 -0.023 0.000 1.181 33 V CA -1.230 61.066 62.300 -0.007 0.000 1.047 33 V CB 2.197 34.030 31.823 0.017 0.000 1.068 33 V HN 0.442 nan 8.190 nan 0.000 0.441 34 K N 1.097 121.466 120.400 -0.053 0.000 2.206 34 K HA 0.711 5.031 4.320 0.001 0.000 0.264 34 K C -0.126 176.465 176.600 -0.016 0.000 0.967 34 K CA -0.156 56.045 56.287 -0.143 0.000 0.844 34 K CB 1.995 34.188 32.500 -0.511 0.000 1.099 34 K HN 1.143 nan 8.250 nan 0.000 0.441 35 G N 2.923 111.710 108.800 -0.021 0.000 2.370 35 G HA2 0.551 4.511 3.960 0.001 0.000 0.317 35 G HA3 0.551 4.511 3.960 0.001 0.000 0.317 35 G C -1.030 173.875 174.900 0.009 0.000 1.162 35 G CA -0.360 44.779 45.100 0.066 0.000 0.922 35 G HN 0.322 nan 8.290 nan 0.000 0.454 36 F N 0.866 120.878 119.950 0.102 0.000 2.523 36 F HA 0.829 5.356 4.527 0.000 0.000 0.329 36 F C 1.075 176.921 175.800 0.076 0.000 1.061 36 F CA 0.546 58.613 58.000 0.111 0.000 0.967 36 F CB 2.436 41.492 39.000 0.094 0.000 1.218 36 F HN 0.871 nan 8.300 nan 0.000 0.480 37 G N 1.359 110.317 108.800 0.263 0.000 1.674 37 G HA2 -0.069 3.892 3.960 0.001 0.000 0.192 37 G HA3 -0.069 3.892 3.960 0.001 0.000 0.192 37 G C -0.328 174.634 174.900 0.104 0.000 1.551 37 G CA -0.438 44.757 45.100 0.159 0.000 1.320 37 G HN 0.759 nan 8.290 nan 0.000 0.432 54 D N 1.414 121.753 120.400 -0.102 0.000 2.342 54 D HA 0.271 4.911 4.640 0.001 0.000 0.221 54 D C -0.367 175.876 176.300 -0.095 0.000 1.101 54 D CA 0.800 54.820 54.000 0.034 0.000 0.837 54 D CB 0.269 41.242 40.800 0.290 0.000 0.938 54 D HN 0.390 nan 8.370 nan 0.000 0.508 55 F N -0.806 118.922 119.950 -0.369 0.000 2.662 55 F HA 0.616 5.143 4.527 0.000 0.000 0.312 55 F C -1.959 173.644 175.800 -0.328 0.000 1.113 55 F CA -1.363 56.260 58.000 -0.628 0.000 0.951 55 F CB 1.141 39.302 39.000 -1.399 0.000 1.344 55 F HN -0.369 nan 8.300 nan 0.000 0.462 56 L N 2.640 123.873 121.223 0.016 0.000 2.401 56 L HA 0.573 4.913 4.340 0.001 0.000 0.266 56 L C -2.542 174.409 176.870 0.136 0.000 0.991 56 L CA -2.210 52.649 54.840 0.031 0.000 0.818 56 L CB 3.010 45.057 42.059 -0.019 0.000 1.321 56 L HN 0.463 nan 8.230 nan 0.000 0.413 57 P HA 0.164 nan 4.420 nan 0.000 0.268 57 P C -1.324 175.991 177.300 0.025 0.000 1.204 57 P CA -0.176 62.979 63.100 0.092 0.000 0.768 57 P CB 1.178 32.935 31.700 0.095 0.000 0.842 58 K N 2.475 122.878 120.400 0.004 0.000 2.439 58 K HA 0.638 4.958 4.320 0.001 0.000 0.260 58 K C 0.081 176.664 176.600 -0.028 0.000 1.032 58 K CA -0.939 55.328 56.287 -0.032 0.000 0.882 58 K CB 1.966 34.453 32.500 -0.021 0.000 1.420 58 K HN 0.556 nan 8.250 nan 0.000 0.455 59 I N -2.168 118.374 120.570 -0.046 0.000 2.608 59 I HA 0.508 4.679 4.170 0.001 0.000 0.295 59 I C -0.646 175.456 176.117 -0.025 0.000 1.049 59 I CA -0.863 60.418 61.300 -0.031 0.000 1.063 59 I CB 2.253 40.230 38.000 -0.039 0.000 1.248 59 I HN 0.314 nan 8.210 nan 0.000 0.424 60 K N 6.691 127.087 120.400 -0.007 0.000 2.293 60 K HA 0.597 4.917 4.320 0.001 0.000 0.267 60 K C -1.350 175.250 176.600 0.000 0.000 1.010 60 K CA -0.538 55.751 56.287 0.004 0.000 0.875 60 K CB 1.203 33.720 32.500 0.028 0.000 1.106 60 K HN 0.739 nan 8.250 nan 0.000 0.450 61 I N 3.964 124.528 120.570 -0.009 0.000 2.331 61 I HA 0.194 4.364 4.170 0.001 0.000 0.292 61 I C -0.192 175.926 176.117 0.002 0.000 0.998 61 I CA -0.409 60.886 61.300 -0.009 0.000 1.267 61 I CB 1.459 39.446 38.000 -0.022 0.000 1.386 61 I HN 0.575 nan 8.210 nan 0.000 0.476 62 E N 7.580 127.784 120.200 0.007 0.000 2.210 62 E HA 0.696 5.047 4.350 0.001 0.000 0.266 62 E C -1.323 175.283 176.600 0.009 0.000 0.883 62 E CA -0.764 55.645 56.400 0.014 0.000 0.761 62 E CB 2.641 32.353 29.700 0.019 0.000 1.156 62 E HN 0.428 nan 8.360 nan 0.000 0.412 63 L N -1.031 120.199 121.223 0.011 0.000 2.434 63 L HA 0.793 5.133 4.340 0.001 0.000 0.260 63 L C -1.070 175.806 176.870 0.011 0.000 0.983 63 L CA -1.266 53.579 54.840 0.008 0.000 0.820 63 L CB 1.647 43.708 42.059 0.003 0.000 1.361 63 L HN 0.186 nan 8.230 nan 0.000 0.410 64 V N 3.595 123.514 119.914 0.009 0.000 2.444 64 V HA 0.687 4.807 4.120 0.001 0.000 0.294 64 V C -0.063 176.035 176.094 0.007 0.000 1.022 64 V CA -0.335 61.971 62.300 0.009 0.000 0.850 64 V CB 1.634 33.462 31.823 0.009 0.000 0.992 64 V HN 0.791 nan 8.190 nan 0.000 0.426 65 L N 2.518 123.745 121.223 0.007 0.000 2.502 65 L HA 1.043 5.383 4.340 0.001 0.000 0.253 65 L C -0.050 176.824 176.870 0.005 0.000 1.070 65 L CA -1.178 53.665 54.840 0.005 0.000 0.871 65 L CB 1.972 44.034 42.059 0.004 0.000 1.487 65 L HN 0.578 nan 8.230 nan 0.000 0.408 66 A N 0.606 123.429 122.820 0.004 0.000 2.511 66 A HA 0.207 4.527 4.320 0.001 0.000 0.242 66 A C 0.732 178.319 177.584 0.005 0.000 1.069 66 A CA 0.465 52.505 52.037 0.004 0.000 0.763 66 A CB -0.082 18.919 19.000 0.003 0.000 1.001 66 A HN 0.977 nan 8.150 nan 0.000 0.498 67 D N 1.784 122.187 120.400 0.005 0.000 2.190 67 D HA -0.258 4.382 4.640 0.001 0.000 0.200 67 D C 0.995 177.298 176.300 0.005 0.000 0.992 67 D CA 1.704 55.708 54.000 0.006 0.000 0.854 67 D CB -0.309 40.495 40.800 0.006 0.000 0.936 67 D HN 0.713 nan 8.370 nan 0.000 0.462 68 D N 0.531 120.933 120.400 0.004 0.000 2.348 68 D HA -0.049 4.592 4.640 0.001 0.000 0.216 68 D C 1.575 177.877 176.300 0.002 0.000 0.970 68 D CA 0.972 54.974 54.000 0.003 0.000 0.889 68 D CB -0.060 40.742 40.800 0.002 0.000 0.912 68 D HN 0.433 nan 8.370 nan 0.000 0.524 69 A N 0.561 123.382 122.820 0.002 0.000 2.220 69 A HA 0.233 4.553 4.320 0.001 0.000 0.211 69 A C 2.317 179.901 177.584 0.001 0.000 1.176 69 A CA -0.109 51.929 52.037 0.001 0.000 0.834 69 A CB -0.042 18.959 19.000 0.001 0.000 0.868 69 A HN 0.119 nan 8.150 nan 0.000 0.488 70 V N 0.346 120.262 119.914 0.003 0.000 2.287 70 V HA -0.307 3.814 4.120 0.001 0.000 0.248 70 V C 2.487 178.581 176.094 0.000 0.000 1.053 70 V CA 2.454 64.755 62.300 0.003 0.000 1.027 70 V CB -0.597 31.230 31.823 0.007 0.000 0.646 70 V HN 0.792 nan 8.190 nan 0.000 0.447 71 E N 0.007 120.208 120.200 0.001 0.000 2.058 71 E HA -0.250 4.101 4.350 0.001 0.000 0.194 71 E C 2.519 179.117 176.600 -0.004 0.000 0.997 71 E CA 1.371 57.771 56.400 -0.001 0.000 0.801 71 E CB -0.069 29.631 29.700 0.000 0.000 0.746 71 E HN 0.446 nan 8.360 nan 0.000 0.450 72 R N -0.111 120.387 120.500 -0.003 0.000 2.081 72 R HA -0.099 4.242 4.340 0.001 0.000 0.235 72 R C 2.366 178.663 176.300 -0.007 0.000 1.131 72 R CA 0.984 57.082 56.100 -0.004 0.000 0.960 72 R CB -0.411 29.888 30.300 -0.003 0.000 0.856 72 R HN 0.218 nan 8.270 nan 0.000 0.436 73 A N 1.497 124.313 122.820 -0.006 0.000 1.877 73 A HA -0.147 4.173 4.320 0.001 0.000 0.216 73 A C 2.229 179.804 177.584 -0.015 0.000 1.186 73 A CA 1.205 53.237 52.037 -0.009 0.000 0.620 73 A CB -0.525 18.470 19.000 -0.007 0.000 0.822 73 A HN 0.166 nan 8.150 nan 0.000 0.443 74 I N -0.006 120.555 120.570 -0.015 0.000 2.163 74 I HA -0.278 3.893 4.170 0.001 0.000 0.243 74 I C 1.946 178.050 176.117 -0.023 0.000 1.085 74 I CA 1.661 62.947 61.300 -0.023 0.000 1.347 74 I CB -0.553 37.436 38.000 -0.019 0.000 1.044 74 I HN 0.275 nan 8.210 nan 0.000 0.408 75 D N 0.477 120.868 120.400 -0.016 0.000 2.123 75 D HA -0.149 4.491 4.640 0.001 0.000 0.196 75 D C 2.324 178.615 176.300 -0.015 0.000 0.992 75 D CA 1.162 55.154 54.000 -0.014 0.000 0.833 75 D CB -0.351 40.443 40.800 -0.009 0.000 0.954 75 D HN 0.160 nan 8.370 nan 0.000 0.455 76 V N 1.009 120.915 119.914 -0.014 0.000 2.427 76 V HA -0.178 3.942 4.120 0.001 0.000 0.248 76 V C 2.464 178.548 176.094 -0.018 0.000 1.051 76 V CA 0.935 63.227 62.300 -0.013 0.000 1.048 76 V CB -0.241 31.576 31.823 -0.011 0.000 0.666 76 V HN 0.185 nan 8.190 nan 0.000 0.456 77 I N -0.544 120.011 120.570 -0.025 0.000 2.252 77 I HA -0.182 3.989 4.170 0.001 0.000 0.245 77 I C 2.337 178.432 176.117 -0.037 0.000 1.102 77 I CA 1.122 62.402 61.300 -0.034 0.000 1.385 77 I CB -0.364 37.609 38.000 -0.044 0.000 1.064 77 I HN 0.136 nan 8.210 nan 0.000 0.414 78 V N 0.628 120.521 119.914 -0.035 0.000 2.407 78 V HA -0.268 3.852 4.120 0.001 0.000 0.248 78 V C 2.483 178.563 176.094 -0.023 0.000 1.055 78 V CA 1.949 64.229 62.300 -0.034 0.000 1.049 78 V CB -0.582 31.222 31.823 -0.030 0.000 0.662 78 V HN 0.396 nan 8.190 nan 0.000 0.455 79 E N 0.700 120.889 120.200 -0.018 0.000 2.077 79 E HA -0.188 4.163 4.350 0.001 0.000 0.193 79 E C 2.041 178.636 176.600 -0.009 0.000 0.989 79 E CA 1.926 58.320 56.400 -0.011 0.000 0.800 79 E CB -0.259 29.436 29.700 -0.009 0.000 0.746 79 E HN 0.561 nan 8.360 nan 0.000 0.452 80 V N -2.239 117.668 119.914 -0.011 0.000 2.951 80 V HA 0.230 4.350 4.120 0.001 0.000 0.255 80 V C 1.934 178.023 176.094 -0.008 0.000 1.088 80 V CA 1.290 63.586 62.300 -0.006 0.000 1.109 80 V CB -0.061 31.759 31.823 -0.006 0.000 0.724 80 V HN 0.275 nan 8.190 nan 0.000 0.471 81 A N 0.435 123.242 122.820 -0.021 0.000 2.063 81 A HA 0.267 4.588 4.320 0.001 0.000 0.211 81 A C 1.684 179.255 177.584 -0.022 0.000 1.177 81 A CA 0.091 52.110 52.037 -0.030 0.000 0.759 81 A CB -0.241 18.727 19.000 -0.054 0.000 0.857 81 A HN 0.523 nan 8.150 nan 0.000 0.468 82 R N 1.241 121.730 120.500 -0.019 0.000 2.421 82 R HA 0.172 4.513 4.340 0.001 0.000 0.305 82 R C 0.703 177.001 176.300 -0.002 0.000 1.039 82 R CA 0.871 56.963 56.100 -0.013 0.000 1.003 82 R CB 0.368 30.660 30.300 -0.014 0.000 0.959 82 R HN 0.378 nan 8.270 nan 0.000 0.427 83 S N 2.225 117.926 115.700 0.002 0.000 2.589 83 S HA 0.214 4.684 4.470 0.001 0.000 0.235 83 S C 1.177 175.782 174.600 0.008 0.000 1.051 83 S CA 0.219 58.425 58.200 0.011 0.000 0.978 83 S CB 0.933 64.146 63.200 0.022 0.000 0.929 83 S HN 0.944 nan 8.310 nan 0.000 0.523 84 G N 0.595 109.398 108.800 0.004 0.000 2.213 84 G HA2 -0.171 3.789 3.960 0.001 0.000 0.226 84 G HA3 -0.171 3.789 3.960 0.001 0.000 0.226 84 G C -0.170 174.733 174.900 0.006 0.000 0.992 84 G CA 0.128 45.231 45.100 0.004 0.000 0.632 84 G HN 0.597 nan 8.290 nan 0.000 0.511 85 K N -0.192 120.213 120.400 0.008 0.000 2.340 85 K HA 0.759 5.079 4.320 0.001 0.000 0.244 85 K C 0.408 177.014 176.600 0.010 0.000 0.973 85 K CA -1.094 55.199 56.287 0.010 0.000 0.828 85 K CB 1.098 33.606 32.500 0.014 0.000 1.226 85 K HN 0.127 nan 8.250 nan 0.000 0.437 86 I N 1.722 122.298 120.570 0.011 0.000 3.087 86 I HA -0.063 4.107 4.170 0.001 0.000 0.318 86 I C 1.499 177.622 176.117 0.010 0.000 1.209 86 I CA 1.901 63.208 61.300 0.011 0.000 1.460 86 I CB -0.480 37.528 38.000 0.014 0.000 1.306 86 I HN 0.824 nan 8.210 nan 0.000 0.560 87 G N 3.391 112.194 108.800 0.005 0.000 2.141 87 G HA2 -0.250 3.710 3.960 0.001 0.000 0.242 87 G HA3 -0.250 3.710 3.960 0.001 0.000 0.242 87 G C 0.781 175.666 174.900 -0.024 0.000 0.982 87 G CA 0.247 45.344 45.100 -0.004 0.000 0.662 87 G HN 0.636 nan 8.290 nan 0.000 0.527 88 D N 0.720 121.106 120.400 -0.024 0.000 2.263 88 D HA 0.332 4.973 4.640 0.001 0.000 0.208 88 D C 1.772 178.032 176.300 -0.066 0.000 0.971 88 D CA 2.427 56.403 54.000 -0.040 0.000 0.867 88 D CB -0.027 40.755 40.800 -0.030 0.000 0.929 88 D HN 1.705 nan 8.370 nan 0.000 0.492 89 G N -0.455 108.306 108.800 -0.065 0.000 2.384 89 G HA2 -0.056 3.904 3.960 0.001 0.000 0.668 89 G HA3 -0.056 3.904 3.960 0.001 0.000 0.668 89 G C -1.219 173.607 174.900 -0.124 0.000 1.280 89 G CA -0.849 44.196 45.100 -0.092 0.000 0.992 89 G HN 0.139 nan 8.290 nan 0.000 0.512 90 K N -0.794 119.480 120.400 -0.210 0.000 2.508 90 K HA 0.731 5.051 4.320 0.001 0.000 0.260 90 K C -1.004 175.244 176.600 -0.586 0.000 0.949 90 K CA -0.970 55.087 56.287 -0.384 0.000 0.834 90 K CB 2.405 34.640 32.500 -0.441 0.000 1.365 90 K HN 0.416 nan 8.250 nan 0.000 0.437 91 I N 2.583 122.761 120.570 -0.654 0.000 2.499 91 I HA 0.425 4.596 4.170 0.001 0.000 0.288 91 I C -1.142 174.642 176.117 -0.555 0.000 1.048 91 I CA -0.622 60.363 61.300 -0.526 0.000 1.062 91 I CB 1.022 38.886 38.000 -0.228 0.000 1.238 91 I HN 0.494 nan 8.210 nan 0.000 0.426 92 F N 4.932 124.880 119.950 -0.003 0.000 2.532 92 F HA 0.650 5.178 4.527 0.001 0.000 0.321 92 F C 0.164 175.963 175.800 -0.003 0.000 1.089 92 F CA -1.200 56.799 58.000 -0.002 0.000 0.926 92 F CB 1.893 40.892 39.000 -0.002 0.000 1.168 92 F HN -0.029 nan 8.300 nan 0.000 0.459 93 V N 4.356 124.385 119.914 0.191 0.000 2.487 93 V HA 0.592 4.713 4.120 0.001 0.000 0.298 93 V C -0.675 175.468 176.094 0.082 0.000 1.028 93 V CA -0.597 61.764 62.300 0.102 0.000 0.860 93 V CB 1.661 33.521 31.823 0.062 0.000 0.991 93 V HN 0.512 nan 8.190 nan 0.000 0.427 94 L N 7.077 128.336 121.223 0.060 0.000 2.370 94 L HA 0.678 5.018 4.340 0.001 0.000 0.266 94 L C -2.411 174.473 176.870 0.023 0.000 1.002 94 L CA -1.679 53.181 54.840 0.034 0.000 0.818 94 L CB 2.338 44.412 42.059 0.026 0.000 1.325 94 L HN 0.407 nan 8.230 nan 0.000 0.418 95 P HA 0.186 nan 4.420 nan 0.000 0.275 95 P C -1.105 176.200 177.300 0.008 0.000 1.227 95 P CA -0.200 62.907 63.100 0.010 0.000 0.781 95 P CB 1.511 33.215 31.700 0.007 0.000 0.906 96 V N 3.758 123.676 119.914 0.008 0.000 2.487 96 V HA 0.159 4.279 4.120 0.001 0.000 0.298 96 V C 1.248 177.345 176.094 0.004 0.000 1.028 96 V CA -0.182 62.122 62.300 0.006 0.000 0.860 96 V CB 1.447 33.275 31.823 0.008 0.000 0.991 96 V HN 0.542 nan 8.190 nan 0.000 0.427 97 E N 2.398 122.599 120.200 0.003 0.000 2.250 97 E HA 0.083 4.433 4.350 0.001 0.000 0.192 97 E C -0.015 176.586 176.600 0.002 0.000 0.986 97 E CA 0.449 56.850 56.400 0.002 0.000 0.849 97 E CB 0.643 30.343 29.700 0.000 0.000 0.797 97 E HN 0.615 nan 8.360 nan 0.000 0.482 98 E N -0.561 119.641 120.200 0.002 0.000 2.321 98 E HA 0.493 4.844 4.350 0.001 0.000 0.278 98 E C -1.830 174.772 176.600 0.003 0.000 0.902 98 E CA -0.419 55.982 56.400 0.002 0.000 0.758 98 E CB 2.063 31.763 29.700 0.001 0.000 1.213 98 E HN 0.063 nan 8.360 nan 0.000 0.426 99 A N 4.511 127.332 122.820 0.003 0.000 2.410 99 A HA 0.670 4.990 4.320 0.001 0.000 0.289 99 A C -1.028 176.558 177.584 0.003 0.000 1.200 99 A CA -0.477 51.562 52.037 0.003 0.000 0.751 99 A CB 0.123 19.125 19.000 0.004 0.000 1.161 99 A HN 0.526 nan 8.150 nan 0.000 0.459 100 I N 1.735 122.307 120.570 0.002 0.000 2.433 100 I HA 0.444 4.615 4.170 0.001 0.000 0.292 100 I C 0.491 176.609 176.117 0.002 0.000 1.001 100 I CA -0.600 60.701 61.300 0.002 0.000 1.119 100 I CB 1.955 39.956 38.000 0.001 0.000 1.289 100 I HN 0.696 nan 8.210 nan 0.000 0.438 101 R N 6.190 126.691 120.500 0.002 0.000 2.205 101 R HA 0.364 4.704 4.340 0.001 0.000 0.342 101 R C 0.869 177.170 176.300 0.001 0.000 1.058 101 R CA -0.264 55.837 56.100 0.002 0.000 0.904 101 R CB 0.494 30.795 30.300 0.002 0.000 1.089 101 R HN 0.754 nan 8.270 nan 0.000 0.471 102 I N 3.249 123.820 120.570 0.001 0.000 2.236 102 I HA -0.392 3.778 4.170 0.001 0.000 0.249 102 I C 2.558 178.676 176.117 0.001 0.000 1.102 102 I CA 1.407 62.707 61.300 0.001 0.000 1.365 102 I CB -0.285 37.716 38.000 0.001 0.000 1.051 102 I HN 0.701 nan 8.210 nan 0.000 0.420 103 R N 0.622 121.123 120.500 0.001 0.000 2.080 103 R HA -0.202 4.139 4.340 0.001 0.000 0.236 103 R C 2.135 178.436 176.300 0.001 0.000 1.137 103 R CA 2.440 58.541 56.100 0.001 0.000 0.943 103 R CB -0.184 30.116 30.300 0.001 0.000 0.846 103 R HN 0.525 nan 8.270 nan 0.000 0.431 104 T N -5.489 109.065 114.554 0.001 0.000 2.975 104 T HA 0.273 4.623 4.350 0.001 0.000 0.257 104 T C 1.118 175.818 174.700 0.001 0.000 1.003 104 T CA 0.518 62.619 62.100 0.001 0.000 0.932 104 T CB 1.205 70.073 68.868 0.001 0.000 1.087 104 T HN 0.411 nan 8.240 nan 0.000 0.512 105 G N 1.448 110.249 108.800 0.001 0.000 2.175 105 G HA2 -0.219 3.741 3.960 0.001 0.000 0.244 105 G HA3 -0.219 3.741 3.960 0.001 0.000 0.244 105 G C -0.141 174.759 174.900 0.001 0.000 0.982 105 G CA 0.096 45.197 45.100 0.001 0.000 0.641 105 G HN 0.660 nan 8.290 nan 0.000 0.527 106 E N 0.329 120.530 120.200 0.001 0.000 2.391 106 E HA 0.410 4.760 4.350 0.001 0.000 0.255 106 E C 1.022 177.623 176.600 0.002 0.000 1.187 106 E CA -0.384 56.017 56.400 0.001 0.000 0.941 106 E CB 0.384 30.085 29.700 0.001 0.000 1.010 106 E HN 0.639 nan 8.360 nan 0.000 0.458 107 R N -0.181 120.320 120.500 0.002 0.000 2.543 107 R HA 0.164 4.505 4.340 0.001 0.000 0.277 107 R C -0.276 176.025 176.300 0.002 0.000 1.074 107 R CA -0.292 55.809 56.100 0.002 0.000 1.076 107 R CB 0.779 31.080 30.300 0.002 0.000 0.993 107 R HN 0.202 nan 8.270 nan 0.000 0.459 108 S N 1.771 117.472 115.700 0.003 0.000 2.464 108 S HA 0.069 4.540 4.470 0.001 0.000 0.313 108 S C -1.113 173.489 174.600 0.003 0.000 1.078 108 S CA -0.741 57.461 58.200 0.003 0.000 1.096 108 S CB 0.161 63.363 63.200 0.003 0.000 1.032 108 S HN 0.655 nan 8.310 nan 0.000 0.498 109 D N 3.860 124.261 120.400 0.003 0.000 2.425 109 D HA 0.534 5.174 4.640 0.001 0.000 0.240 109 D C 0.789 177.091 176.300 0.003 0.000 1.080 109 D CA -0.522 53.479 54.000 0.003 0.000 0.836 109 D CB 1.636 42.437 40.800 0.003 0.000 1.125 109 D HN 0.467 nan 8.370 nan 0.000 0.525 110 A N 3.339 126.160 122.820 0.003 0.000 2.019 110 A HA 0.025 4.345 4.320 0.001 0.000 0.219 110 A C 1.810 179.395 177.584 0.002 0.000 1.164 110 A CA 1.637 53.676 52.037 0.002 0.000 0.644 110 A CB -0.211 18.790 19.000 0.002 0.000 0.805 110 A HN 0.578 nan 8.150 nan 0.000 0.449 111 A N -0.445 122.376 122.820 0.002 0.000 2.251 111 A HA 0.445 4.765 4.320 0.001 0.000 0.209 111 A C 1.185 178.770 177.584 0.001 0.000 1.187 111 A CA 0.697 52.734 52.037 0.001 0.000 0.823 111 A CB -1.455 17.546 19.000 0.001 0.000 0.846 111 A HN 1.801 nan 8.150 nan 0.000 0.486 112 V N 0.000 119.915 119.914 0.002 0.000 2.409 112 V HA 0.000 4.120 4.120 0.001 0.000 0.244 112 V CA 0.000 62.301 62.300 0.002 0.000 1.235 112 V CB 0.000 31.824 31.823 0.001 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556