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 3ncr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIVRA EKFPEVKAAL EERGFYGMTV TDVKGRGQQG GMQIQFRGRT DATA SEQUENCE MEVTLLPKVK LEIVVKDDAV EEVIGLIVNS AFTGSPGDGK IFIIPVEDVV DATA SEQUENCE RIRTGERGDD SL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 1.468 121.880 120.400 0.019 0.000 2.469 2 K HA 0.536 4.855 4.320 -0.001 0.000 0.254 2 K C -1.049 175.562 176.600 0.018 0.000 0.939 2 K CA -0.736 55.562 56.287 0.017 0.000 0.812 2 K CB 3.236 35.742 32.500 0.012 0.000 1.301 2 K HN 0.676 nan 8.250 nan 0.000 0.433 3 K N 3.097 123.511 120.400 0.025 0.000 2.234 3 K HA 0.365 4.685 4.320 -0.001 0.000 0.277 3 K C -0.620 175.998 176.600 0.031 0.000 1.038 3 K CA -0.369 55.936 56.287 0.029 0.000 0.888 3 K CB 0.458 32.980 32.500 0.037 0.000 1.091 3 K HN 0.531 nan 8.250 nan 0.000 0.467 4 I N 4.133 124.711 120.570 0.013 0.000 2.312 4 I HA 0.147 4.316 4.170 -0.001 0.000 0.290 4 I C -0.141 175.982 176.117 0.010 0.000 1.008 4 I CA -0.404 60.896 61.300 -0.001 0.000 1.226 4 I CB 1.372 39.344 38.000 -0.046 0.000 1.371 4 I HN 0.686 nan 8.210 nan 0.000 0.468 5 E N 6.584 126.801 120.200 0.028 0.000 2.145 5 E HA 0.654 5.003 4.350 -0.001 0.000 0.262 5 E C -1.284 175.246 176.600 -0.117 0.000 0.883 5 E CA -0.642 55.775 56.400 0.029 0.000 0.748 5 E CB 1.418 31.219 29.700 0.169 0.000 1.140 5 E HN 0.723 nan 8.360 nan 0.000 0.417 6 A N 5.418 128.170 122.820 -0.113 0.000 2.342 6 A HA 0.569 4.888 4.320 -0.001 0.000 0.323 6 A C -0.898 176.604 177.584 -0.136 0.000 1.125 6 A CA -0.777 51.152 52.037 -0.181 0.000 0.785 6 A CB 0.842 19.789 19.000 -0.088 0.000 1.221 6 A HN 0.580 nan 8.150 nan 0.000 0.463 7 I N 3.808 124.265 120.570 -0.188 0.000 2.354 7 I HA 0.438 4.608 4.170 -0.001 0.000 0.286 7 I C 0.170 176.248 176.117 -0.064 0.000 1.007 7 I CA -0.445 60.796 61.300 -0.099 0.000 1.167 7 I CB 0.501 38.450 38.000 -0.085 0.000 1.320 7 I HN 0.518 nan 8.210 nan 0.000 0.458 8 V N 4.408 124.313 119.914 -0.015 0.000 3.126 8 V HA 0.663 4.783 4.120 -0.001 0.000 0.314 8 V C 0.164 176.272 176.094 0.024 0.000 1.138 8 V CA -1.314 60.996 62.300 0.017 0.000 1.034 8 V CB 1.964 33.833 31.823 0.077 0.000 1.075 8 V HN 0.642 nan 8.190 nan 0.000 0.442 9 R N 1.246 121.760 120.500 0.024 0.000 2.590 9 R HA 0.490 4.830 4.340 -0.001 0.000 0.274 9 R C 1.428 177.764 176.300 0.060 0.000 1.061 9 R CA 0.306 56.419 56.100 0.021 0.000 1.081 9 R CB 1.026 31.327 30.300 0.002 0.000 0.984 9 R HN 1.006 nan 8.270 nan 0.000 0.448 10 A N 3.262 126.109 122.820 0.044 0.000 1.972 10 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 10 A C 1.803 179.445 177.584 0.097 0.000 1.169 10 A CA 1.549 53.629 52.037 0.071 0.000 0.635 10 A CB -0.333 18.683 19.000 0.027 0.000 0.810 10 A HN 0.885 nan 8.150 nan 0.000 0.446 11 E N -0.148 120.085 120.200 0.056 0.000 2.204 11 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 11 E C 1.007 177.635 176.600 0.046 0.000 0.989 11 E CA 1.014 57.440 56.400 0.043 0.000 0.824 11 E CB -0.254 29.456 29.700 0.016 0.000 0.756 11 E HN 0.404 nan 8.360 nan 0.000 0.477 12 K N 0.178 120.612 120.400 0.056 0.000 2.323 12 K HA 0.084 4.404 4.320 -0.001 0.000 0.197 12 K C 1.714 178.339 176.600 0.041 0.000 1.043 12 K CA 0.052 56.361 56.287 0.037 0.000 0.997 12 K CB -0.523 31.993 32.500 0.028 0.000 0.807 12 K HN 0.127 nan 8.250 nan 0.000 0.497 13 F N 3.581 123.528 119.950 -0.005 0.000 2.091 13 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 13 F C -1.091 174.714 175.800 0.008 0.000 1.103 13 F CA 1.146 59.145 58.000 -0.001 0.000 1.228 13 F CB -1.116 37.882 39.000 -0.003 0.000 0.984 13 F HN 0.012 nan 8.300 nan 0.000 0.477 14 P HA -0.191 nan 4.420 nan 0.000 0.216 14 P C 1.263 178.403 177.300 -0.265 0.000 1.150 14 P CA 2.202 65.143 63.100 -0.266 0.000 0.843 14 P CB -0.103 31.562 31.700 -0.057 0.000 0.787 15 E N -0.852 119.247 120.200 -0.169 0.000 2.106 15 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 15 E C 1.970 178.482 176.600 -0.147 0.000 0.984 15 E CA 0.835 57.166 56.400 -0.115 0.000 0.806 15 E CB -0.572 29.096 29.700 -0.053 0.000 0.750 15 E HN 0.011 nan 8.360 nan 0.000 0.458 16 V N 1.606 121.396 119.914 -0.206 0.000 2.295 16 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 16 V C 2.357 178.304 176.094 -0.245 0.000 1.049 16 V CA 1.935 64.121 62.300 -0.190 0.000 1.024 16 V CB -0.456 31.277 31.823 -0.150 0.000 0.648 16 V HN 0.215 nan 8.190 nan 0.000 0.447 17 K N 0.383 120.486 120.400 -0.494 0.000 2.032 17 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 17 K C 2.176 178.692 176.600 -0.140 0.000 1.048 17 K CA 1.825 57.893 56.287 -0.365 0.000 0.927 17 K CB -0.378 31.773 32.500 -0.582 0.000 0.712 17 K HN 0.423 nan 8.250 nan 0.000 0.441 18 A N 0.828 123.566 122.820 -0.137 0.000 1.933 18 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 18 A C 2.288 179.865 177.584 -0.012 0.000 1.175 18 A CA 1.764 53.773 52.037 -0.047 0.000 0.628 18 A CB -0.694 18.277 19.000 -0.049 0.000 0.814 18 A HN 0.508 nan 8.150 nan 0.000 0.444 19 A N -0.243 122.558 122.820 -0.032 0.000 1.933 19 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 19 A C 2.151 179.759 177.584 0.040 0.000 1.175 19 A CA 1.421 53.457 52.037 -0.001 0.000 0.628 19 A CB -0.536 18.454 19.000 -0.017 0.000 0.814 19 A HN 0.471 nan 8.150 nan 0.000 0.444 20 L N -0.812 120.436 121.223 0.041 0.000 2.027 20 L HA -0.192 4.148 4.340 -0.001 0.000 0.206 20 L C 2.583 179.550 176.870 0.162 0.000 1.074 20 L CA 1.660 56.579 54.840 0.131 0.000 0.745 20 L CB -0.599 41.518 42.059 0.097 0.000 0.898 20 L HN 0.448 nan 8.230 nan 0.000 0.433 21 E N 0.219 120.496 120.200 0.129 0.000 2.110 21 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 21 E C 1.954 178.629 176.600 0.124 0.000 0.988 21 E CA 1.372 57.889 56.400 0.196 0.000 0.804 21 E CB -0.059 29.785 29.700 0.240 0.000 0.745 21 E HN 0.630 nan 8.360 nan 0.000 0.458 22 E N 0.558 120.806 120.200 0.078 0.000 2.268 22 E HA -0.126 4.223 4.350 -0.001 0.000 0.195 22 E C 1.400 178.000 176.600 -0.001 0.000 0.995 22 E CA 0.613 57.041 56.400 0.046 0.000 0.836 22 E CB 0.072 29.793 29.700 0.034 0.000 0.763 22 E HN -0.010 nan 8.360 nan 0.000 0.491 23 R N 0.176 120.672 120.500 -0.007 0.000 2.466 23 R HA 0.166 4.506 4.340 -0.001 0.000 0.279 23 R C 0.866 176.919 176.300 -0.413 0.000 0.976 23 R CA 0.506 56.558 56.100 -0.081 0.000 1.081 23 R CB 0.655 31.028 30.300 0.122 0.000 1.215 23 R HN 0.411 nan 8.270 nan 0.000 0.546 24 G N 1.087 109.579 108.800 -0.513 0.000 2.148 24 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.254 24 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.254 24 G C -0.127 174.044 174.900 -1.215 0.000 0.981 24 G CA -0.251 44.251 45.100 -0.997 0.000 0.670 24 G HN 0.308 nan 8.290 nan 0.000 0.528 25 F N 1.070 120.724 119.950 -0.493 0.000 2.406 25 F HA 0.545 5.072 4.527 0.001 0.000 0.358 25 F C 1.393 177.108 175.800 -0.142 0.000 1.161 25 F CA -0.645 57.196 58.000 -0.265 0.000 1.185 25 F CB 0.267 39.198 39.000 -0.115 0.000 1.421 25 F HN 0.173 nan 8.300 nan 0.000 0.576 26 Y N 1.101 121.469 120.300 0.113 0.000 2.441 26 Y HA 0.189 4.738 4.550 -0.001 0.000 0.288 26 Y C 1.938 177.893 175.900 0.091 0.000 1.118 26 Y CA -0.421 57.726 58.100 0.078 0.000 1.215 26 Y CB 0.084 38.563 38.460 0.032 0.000 1.118 26 Y HN 0.483 nan 8.280 nan 0.000 0.547 27 G N 2.357 111.305 108.800 0.247 0.000 2.361 27 G HA2 0.438 4.398 3.960 -0.001 0.000 0.260 27 G HA3 0.438 4.398 3.960 -0.001 0.000 0.260 27 G C -0.448 174.543 174.900 0.151 0.000 1.261 27 G CA -0.194 45.008 45.100 0.170 0.000 0.897 27 G HN 0.206 nan 8.290 nan 0.000 0.499 28 M N 0.486 120.164 119.600 0.130 0.000 2.562 28 M HA 0.560 5.039 4.480 -0.001 0.000 0.281 28 M C -1.295 175.062 176.300 0.094 0.000 1.195 28 M CA -0.842 54.529 55.300 0.119 0.000 0.888 28 M CB 1.989 34.683 32.600 0.157 0.000 1.731 28 M HN 0.214 nan 8.290 nan 0.000 0.493 29 T N 1.705 116.300 114.554 0.069 0.000 2.841 29 T HA 0.737 5.087 4.350 -0.001 0.000 0.283 29 T C -1.042 173.665 174.700 0.012 0.000 1.000 29 T CA -0.558 61.566 62.100 0.039 0.000 0.977 29 T CB 2.122 71.008 68.868 0.029 0.000 0.979 29 T HN 0.529 nan 8.240 nan 0.000 0.446 30 V N 3.071 122.968 119.914 -0.028 0.000 2.588 30 V HA 0.659 4.778 4.120 -0.001 0.000 0.304 30 V C -0.198 175.825 176.094 -0.118 0.000 1.042 30 V CA -0.686 61.543 62.300 -0.119 0.000 0.877 30 V CB 2.303 33.990 31.823 -0.227 0.000 0.996 30 V HN 0.999 nan 8.190 nan 0.000 0.425 31 T N 2.485 116.963 114.554 -0.127 0.000 2.876 31 T HA 0.387 4.737 4.350 -0.001 0.000 0.289 31 T C -0.994 173.639 174.700 -0.112 0.000 1.014 31 T CA -0.623 61.422 62.100 -0.091 0.000 0.986 31 T CB 1.557 70.394 68.868 -0.051 0.000 1.021 31 T HN 0.591 nan 8.240 nan 0.000 0.458 32 D N 2.651 122.997 120.400 -0.090 0.000 2.312 32 D HA 0.426 5.066 4.640 -0.001 0.000 0.252 32 D C 0.345 176.613 176.300 -0.052 0.000 1.150 32 D CA 0.020 53.972 54.000 -0.080 0.000 0.870 32 D CB 1.413 42.174 40.800 -0.065 0.000 1.153 32 D HN 0.408 nan 8.370 nan 0.000 0.457 33 V N -0.514 119.371 119.914 -0.047 0.000 3.156 33 V HA 0.682 4.801 4.120 -0.001 0.000 0.311 33 V C -0.541 175.541 176.094 -0.021 0.000 1.208 33 V CA -0.942 61.342 62.300 -0.026 0.000 1.063 33 V CB 2.498 34.312 31.823 -0.015 0.000 1.098 33 V HN 0.271 nan 8.190 nan 0.000 0.452 34 K N -0.310 120.083 120.400 -0.012 0.000 2.395 34 K HA 0.867 5.187 4.320 -0.001 0.000 0.247 34 K C -0.509 176.090 176.600 -0.002 0.000 0.973 34 K CA -0.312 55.968 56.287 -0.011 0.000 0.828 34 K CB 2.408 34.901 32.500 -0.012 0.000 1.272 34 K HN 1.337 nan 8.250 nan 0.000 0.439 35 G N 0.789 109.588 108.800 -0.002 0.000 2.646 35 G HA2 0.563 4.523 3.960 -0.001 0.000 0.291 35 G HA3 0.563 4.523 3.960 -0.001 0.000 0.291 35 G C -1.674 173.227 174.900 0.002 0.000 1.445 35 G CA -0.883 44.221 45.100 0.007 0.000 0.814 35 G HN 0.636 nan 8.290 nan 0.000 0.495 36 R N -0.849 119.655 120.500 0.007 0.000 2.912 36 R HA 0.900 5.239 4.340 -0.001 0.000 0.262 36 R C 0.136 176.443 176.300 0.012 0.000 1.057 36 R CA -0.498 55.604 56.100 0.003 0.000 0.981 36 R CB 1.726 32.024 30.300 -0.003 0.000 1.201 36 R HN 0.946 nan 8.270 nan 0.000 0.484 37 G N -0.376 108.429 108.800 0.008 0.000 3.217 37 G HA2 0.153 4.112 3.960 -0.001 0.000 0.213 37 G HA3 0.153 4.112 3.960 -0.001 0.000 0.213 37 G C -0.224 174.682 174.900 0.010 0.000 1.294 37 G CA -0.669 44.439 45.100 0.014 0.000 0.987 37 G HN 0.608 nan 8.290 nan 0.000 0.584 38 Q N -0.803 119.004 119.800 0.012 0.000 2.224 38 Q HA -0.032 4.308 4.340 -0.001 0.000 0.203 38 Q C 1.012 177.014 176.000 0.004 0.000 0.970 38 Q CA 0.518 56.326 55.803 0.009 0.000 0.865 38 Q CB 0.083 28.828 28.738 0.012 0.000 0.922 38 Q HN 0.480 nan 8.270 nan 0.000 0.445 39 Q N -0.362 119.439 119.800 0.001 0.000 2.274 39 Q HA 0.132 4.472 4.340 -0.001 0.000 0.280 39 Q C 0.634 176.631 176.000 -0.005 0.000 1.047 39 Q CA 1.413 57.214 55.803 -0.003 0.000 0.907 39 Q CB 0.323 29.056 28.738 -0.008 0.000 1.171 39 Q HN 0.373 nan 8.270 nan 0.000 0.381 40 G N 2.217 111.015 108.800 -0.003 0.000 2.254 40 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.225 40 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.225 40 G C 0.745 175.645 174.900 0.001 0.000 1.003 40 G CA 0.057 45.155 45.100 -0.004 0.000 0.622 40 G HN 1.710 nan 8.290 nan 0.000 0.507 41 G N 0.135 108.936 108.800 0.002 0.000 2.547 41 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.271 41 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.271 41 G C 1.153 176.054 174.900 0.002 0.000 1.209 41 G CA 1.163 46.265 45.100 0.004 0.000 0.959 41 G HN 0.895 nan 8.290 nan 0.000 0.563 42 M N 0.579 120.182 119.600 0.004 0.000 2.200 42 M HA 0.100 4.580 4.480 -0.001 0.000 0.265 42 M C 1.227 177.529 176.300 0.003 0.000 1.066 42 M CA 1.995 57.297 55.300 0.003 0.000 1.127 42 M CB -0.784 31.819 32.600 0.005 0.000 1.379 42 M HN 0.661 nan 8.290 nan 0.000 0.420 43 Q N -0.816 118.987 119.800 0.005 0.000 2.575 43 Q HA 0.655 4.995 4.340 -0.001 0.000 0.290 43 Q C -0.799 175.207 176.000 0.010 0.000 0.963 43 Q CA -0.543 55.263 55.803 0.006 0.000 0.783 43 Q CB 2.594 31.340 28.738 0.013 0.000 1.467 43 Q HN 0.293 nan 8.270 nan 0.000 0.402 44 I N -2.722 117.854 120.570 0.010 0.000 3.445 44 I HA 0.622 4.792 4.170 -0.001 0.000 0.303 44 I C -0.919 175.238 176.117 0.067 0.000 1.129 44 I CA -1.296 60.017 61.300 0.022 0.000 0.989 44 I CB 1.748 39.739 38.000 -0.014 0.000 1.314 44 I HN 0.272 nan 8.210 nan 0.000 0.488 45 Q N 1.548 121.429 119.800 0.135 0.000 2.425 45 Q HA 0.451 4.791 4.340 -0.001 0.000 0.254 45 Q C -1.647 174.724 176.000 0.617 0.000 1.032 45 Q CA -0.159 55.792 55.803 0.246 0.000 0.798 45 Q CB 1.001 29.849 28.738 0.184 0.000 1.210 45 Q HN 0.584 nan 8.270 nan 0.000 0.491 46 F N 3.450 123.399 119.950 -0.001 0.000 2.564 46 F HA 0.350 4.877 4.527 -0.001 0.000 0.329 46 F C -0.345 175.455 175.800 -0.001 0.000 1.458 46 F CA -0.505 57.495 58.000 -0.001 0.000 1.117 46 F CB 0.496 39.495 39.000 -0.001 0.000 1.383 46 F HN 0.365 nan 8.300 nan 0.000 0.571 47 R N -0.422 120.077 120.500 -0.002 0.000 2.154 47 R HA -0.104 4.236 4.340 -0.001 0.000 0.366 47 R C 0.691 176.985 176.300 -0.010 0.000 1.051 47 R CA 0.332 56.393 56.100 -0.065 0.000 0.678 47 R CB -1.907 28.320 30.300 -0.123 0.000 2.221 47 R HN 0.751 nan 8.270 nan 0.000 0.470 48 G N 0.090 108.889 108.800 -0.002 0.000 2.473 48 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.307 48 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.307 48 G C 0.372 175.284 174.900 0.021 0.000 0.937 48 G CA 1.403 46.508 45.100 0.008 0.000 0.947 48 G HN 1.177 nan 8.290 nan 0.000 0.513 49 R N -0.182 120.343 120.500 0.042 0.000 2.680 49 R HA 0.668 5.008 4.340 -0.001 0.000 0.278 49 R C 0.336 176.685 176.300 0.082 0.000 1.582 49 R CA 0.244 56.379 56.100 0.058 0.000 1.177 49 R CB -0.430 29.912 30.300 0.070 0.000 1.232 49 R HN 0.558 nan 8.270 nan 0.000 0.528 50 T N 3.184 117.772 114.554 0.057 0.000 2.946 50 T HA 0.387 4.737 4.350 -0.001 0.000 0.311 50 T C 0.606 175.334 174.700 0.047 0.000 1.063 50 T CA 0.451 62.582 62.100 0.051 0.000 1.139 50 T CB 0.158 69.045 68.868 0.032 0.000 0.994 50 T HN 0.633 nan 8.240 nan 0.000 0.547 51 M N 1.745 121.366 119.600 0.035 0.000 2.619 51 M HA 0.360 4.839 4.480 -0.001 0.000 0.297 51 M C 0.193 176.489 176.300 -0.006 0.000 1.229 51 M CA -1.046 54.259 55.300 0.009 0.000 0.860 51 M CB 2.389 34.979 32.600 -0.016 0.000 1.741 51 M HN 0.745 nan 8.290 nan 0.000 0.462 52 E N 0.736 120.928 120.200 -0.013 0.000 2.392 52 E HA 0.370 4.720 4.350 -0.001 0.000 0.259 52 E C -1.015 175.569 176.600 -0.027 0.000 1.108 52 E CA -0.733 55.658 56.400 -0.015 0.000 0.916 52 E CB 0.816 30.508 29.700 -0.013 0.000 0.989 52 E HN 0.380 nan 8.360 nan 0.000 0.432 53 V N 2.638 122.539 119.914 -0.023 0.000 2.572 53 V HA 0.030 4.150 4.120 -0.001 0.000 0.291 53 V C 0.220 176.295 176.094 -0.031 0.000 1.039 53 V CA -0.054 62.228 62.300 -0.029 0.000 1.055 53 V CB 0.929 32.740 31.823 -0.019 0.000 0.969 53 V HN 0.730 nan 8.190 nan 0.000 0.482 54 T N 6.856 121.385 114.554 -0.042 0.000 2.907 54 T HA 0.409 4.759 4.350 -0.001 0.000 0.298 54 T C 0.053 174.737 174.700 -0.028 0.000 1.017 54 T CA -0.386 61.691 62.100 -0.039 0.000 1.118 54 T CB 0.452 69.289 68.868 -0.052 0.000 0.948 54 T HN 0.371 nan 8.240 nan 0.000 0.531 55 L N 3.829 125.038 121.223 -0.022 0.000 2.369 55 L HA 0.346 4.686 4.340 -0.001 0.000 0.279 55 L C -0.004 176.854 176.870 -0.020 0.000 1.108 55 L CA -0.235 54.595 54.840 -0.017 0.000 0.852 55 L CB -0.103 41.949 42.059 -0.013 0.000 1.169 55 L HN 0.379 nan 8.230 nan 0.000 0.452 56 L N 5.123 126.334 121.223 -0.020 0.000 2.322 56 L HA 0.573 4.913 4.340 -0.001 0.000 0.269 56 L C -2.186 174.673 176.870 -0.019 0.000 1.012 56 L CA -2.159 52.668 54.840 -0.022 0.000 0.815 56 L CB 1.929 43.973 42.059 -0.025 0.000 1.295 56 L HN 0.325 nan 8.230 nan 0.000 0.438 57 P HA 0.181 nan 4.420 nan 0.000 0.268 57 P C -1.173 176.114 177.300 -0.022 0.000 1.205 57 P CA -0.129 62.958 63.100 -0.022 0.000 0.771 57 P CB 0.639 32.326 31.700 -0.022 0.000 0.858 58 K N 1.043 121.427 120.400 -0.027 0.000 2.495 58 K HA 0.580 4.900 4.320 -0.001 0.000 0.268 58 K C -1.186 175.382 176.600 -0.054 0.000 1.008 58 K CA -0.959 55.311 56.287 -0.029 0.000 0.882 58 K CB 1.800 34.287 32.500 -0.021 0.000 1.443 58 K HN 0.043 nan 8.250 nan 0.000 0.447 59 V N 1.489 121.362 119.914 -0.067 0.000 2.417 59 V HA 0.324 4.444 4.120 -0.001 0.000 0.291 59 V C -0.071 175.952 176.094 -0.120 0.000 1.024 59 V CA -0.851 61.358 62.300 -0.152 0.000 0.861 59 V CB 1.610 33.270 31.823 -0.272 0.000 0.985 59 V HN 0.589 nan 8.190 nan 0.000 0.436 60 K N 4.670 124.994 120.400 -0.127 0.000 2.211 60 K HA 0.597 4.916 4.320 -0.001 0.000 0.275 60 K C -1.190 175.353 176.600 -0.095 0.000 1.024 60 K CA -0.607 55.634 56.287 -0.077 0.000 0.887 60 K CB 1.290 33.767 32.500 -0.038 0.000 1.084 60 K HN 0.535 nan 8.250 nan 0.000 0.463 61 L N 3.807 125.011 121.223 -0.031 0.000 2.313 61 L HA 0.389 4.728 4.340 -0.001 0.000 0.283 61 L C -1.283 175.602 176.870 0.026 0.000 1.013 61 L CA 0.108 54.964 54.840 0.026 0.000 0.816 61 L CB 1.511 43.660 42.059 0.150 0.000 1.236 61 L HN 0.682 nan 8.230 nan 0.000 0.419 62 E N 6.126 126.345 120.200 0.033 0.000 2.158 62 E HA 0.526 4.875 4.350 -0.001 0.000 0.271 62 E C -1.152 175.473 176.600 0.043 0.000 0.911 62 E CA -0.392 56.029 56.400 0.035 0.000 0.767 62 E CB 2.638 32.359 29.700 0.034 0.000 1.120 62 E HN 0.641 nan 8.360 nan 0.000 0.405 63 I N 2.813 123.401 120.570 0.030 0.000 2.534 63 I HA 0.296 4.466 4.170 -0.001 0.000 0.288 63 I C -1.492 174.637 176.117 0.021 0.000 1.077 63 I CA -0.983 60.337 61.300 0.033 0.000 1.051 63 I CB 1.345 39.356 38.000 0.018 0.000 1.234 63 I HN 0.264 nan 8.210 nan 0.000 0.425 64 V N 7.939 127.877 119.914 0.040 0.000 2.394 64 V HA 0.562 4.681 4.120 -0.001 0.000 0.282 64 V C -0.095 176.030 176.094 0.051 0.000 1.031 64 V CA -0.334 61.988 62.300 0.037 0.000 0.881 64 V CB 1.392 33.240 31.823 0.041 0.000 0.982 64 V HN 0.563 nan 8.190 nan 0.000 0.451 65 V N 2.510 122.447 119.914 0.040 0.000 3.130 65 V HA 0.735 4.854 4.120 -0.001 0.000 0.310 65 V C -0.497 175.630 176.094 0.055 0.000 1.158 65 V CA -1.570 60.771 62.300 0.068 0.000 1.029 65 V CB 2.025 33.874 31.823 0.042 0.000 1.057 65 V HN 0.611 nan 8.190 nan 0.000 0.436 66 K N 1.536 121.980 120.400 0.074 0.000 2.414 66 K HA 0.201 4.521 4.320 -0.001 0.000 0.272 66 K C 0.674 177.298 176.600 0.040 0.000 0.993 66 K CA 0.416 56.735 56.287 0.053 0.000 0.964 66 K CB 0.144 32.679 32.500 0.058 0.000 0.925 66 K HN 0.775 nan 8.250 nan 0.000 0.487 67 D N 1.303 121.720 120.400 0.028 0.000 2.133 67 D HA -0.169 4.471 4.640 -0.001 0.000 0.195 67 D C 0.722 177.034 176.300 0.019 0.000 0.997 67 D CA 1.359 55.370 54.000 0.019 0.000 0.840 67 D CB -0.019 40.791 40.800 0.015 0.000 0.947 67 D HN 0.509 nan 8.370 nan 0.000 0.452 68 D N -0.388 120.028 120.400 0.028 0.000 2.350 68 D HA -0.021 4.618 4.640 -0.001 0.000 0.216 68 D C 1.579 177.903 176.300 0.041 0.000 0.968 68 D CA 0.640 54.657 54.000 0.029 0.000 0.894 68 D CB -0.029 40.790 40.800 0.031 0.000 0.909 68 D HN 0.196 nan 8.370 nan 0.000 0.520 69 A N -0.247 122.606 122.820 0.055 0.000 2.220 69 A HA 0.098 4.418 4.320 -0.001 0.000 0.211 69 A C 2.238 179.804 177.584 -0.030 0.000 1.176 69 A CA -0.040 52.042 52.037 0.075 0.000 0.834 69 A CB 0.088 19.210 19.000 0.202 0.000 0.868 69 A HN 0.067 nan 8.150 nan 0.000 0.488 70 V N 0.486 120.381 119.914 -0.032 0.000 2.255 70 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 70 V C 2.524 178.572 176.094 -0.076 0.000 1.051 70 V CA 2.264 64.525 62.300 -0.064 0.000 1.018 70 V CB -0.510 31.294 31.823 -0.031 0.000 0.641 70 V HN 0.520 nan 8.190 nan 0.000 0.445 71 E N -0.225 119.948 120.200 -0.044 0.000 2.150 71 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 71 E C 2.194 178.761 176.600 -0.055 0.000 0.985 71 E CA 1.041 57.416 56.400 -0.042 0.000 0.814 71 E CB -0.140 29.547 29.700 -0.022 0.000 0.752 71 E HN 0.678 nan 8.360 nan 0.000 0.466 72 E N 0.355 120.525 120.200 -0.050 0.000 2.031 72 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 72 E C 2.237 178.755 176.600 -0.137 0.000 0.994 72 E CA 1.045 57.417 56.400 -0.046 0.000 0.800 72 E CB -0.251 29.465 29.700 0.028 0.000 0.752 72 E HN 0.009 nan 8.360 nan 0.000 0.447 73 V N 0.899 120.649 119.914 -0.274 0.000 2.343 73 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 73 V C 2.187 178.157 176.094 -0.205 0.000 1.051 73 V CA 1.596 63.663 62.300 -0.387 0.000 1.036 73 V CB -0.465 31.022 31.823 -0.559 0.000 0.654 73 V HN 0.266 nan 8.190 nan 0.000 0.451 74 I N 0.853 121.337 120.570 -0.143 0.000 2.163 74 I HA -0.223 3.946 4.170 -0.001 0.000 0.243 74 I C 2.594 178.666 176.117 -0.076 0.000 1.085 74 I CA 1.927 63.170 61.300 -0.095 0.000 1.347 74 I CB -0.942 37.019 38.000 -0.066 0.000 1.044 74 I HN 0.424 nan 8.210 nan 0.000 0.408 75 G N 0.703 109.462 108.800 -0.069 0.000 2.422 75 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.218 75 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.218 75 G C 1.714 176.585 174.900 -0.049 0.000 1.146 75 G CA 0.374 45.443 45.100 -0.052 0.000 0.769 75 G HN 0.266 nan 8.290 nan 0.000 0.547 76 L N -0.063 121.123 121.223 -0.061 0.000 2.046 76 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 76 L C 2.826 179.669 176.870 -0.045 0.000 1.077 76 L CA 0.723 55.535 54.840 -0.047 0.000 0.747 76 L CB -0.315 41.710 42.059 -0.057 0.000 0.896 76 L HN 0.216 nan 8.230 nan 0.000 0.432 77 I N -1.148 119.387 120.570 -0.059 0.000 2.163 77 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 77 I C 2.473 178.582 176.117 -0.013 0.000 1.081 77 I CA 0.920 62.197 61.300 -0.040 0.000 1.353 77 I CB -0.306 37.663 38.000 -0.051 0.000 1.054 77 I HN -0.032 nan 8.210 nan 0.000 0.407 78 V N 1.451 121.355 119.914 -0.016 0.000 2.287 78 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 78 V C 2.166 178.284 176.094 0.041 0.000 1.053 78 V CA 2.113 64.421 62.300 0.014 0.000 1.027 78 V CB -0.880 30.938 31.823 -0.009 0.000 0.646 78 V HN 0.455 nan 8.190 nan 0.000 0.447 79 N N -0.145 118.556 118.700 0.002 0.000 2.223 79 N HA -0.105 4.635 4.740 -0.001 0.000 0.185 79 N C 1.971 177.510 175.510 0.048 0.000 1.016 79 N CA 1.652 54.701 53.050 -0.002 0.000 0.863 79 N CB -0.277 38.193 38.487 -0.028 0.000 0.983 79 N HN 0.377 nan 8.380 nan 0.000 0.429 80 S N -0.522 115.198 115.700 0.033 0.000 2.503 80 S HA 0.253 4.723 4.470 -0.001 0.000 0.217 80 S C 1.647 176.274 174.600 0.045 0.000 0.999 80 S CA 0.311 58.529 58.200 0.030 0.000 0.914 80 S CB 0.335 63.528 63.200 -0.011 0.000 0.782 80 S HN 0.442 nan 8.310 nan 0.000 0.520 81 A N 0.445 123.303 122.820 0.063 0.000 2.169 81 A HA 0.365 4.685 4.320 -0.001 0.000 0.210 81 A C 0.494 178.126 177.584 0.080 0.000 1.168 81 A CA -0.356 51.715 52.037 0.056 0.000 0.813 81 A CB -0.292 18.731 19.000 0.039 0.000 0.861 81 A HN 0.442 nan 8.150 nan 0.000 0.481 82 F N 1.759 121.698 119.950 -0.018 0.000 2.518 82 F HA 0.297 4.823 4.527 -0.001 0.000 0.359 82 F C 1.470 177.264 175.800 -0.010 0.000 1.118 82 F CA 1.254 59.245 58.000 -0.015 0.000 1.287 82 F CB 1.104 40.095 39.000 -0.016 0.000 1.132 82 F HN 0.060 nan 8.300 nan 0.000 0.587 83 T N 0.810 114.822 114.554 -0.903 0.000 2.980 83 T HA 0.364 4.713 4.350 -0.001 0.000 0.252 83 T C 1.282 175.293 174.700 -1.147 0.000 0.962 83 T CA 0.502 62.118 62.100 -0.806 0.000 0.932 83 T CB 0.051 68.709 68.868 -0.350 0.000 1.188 83 T HN 1.492 nan 8.240 nan 0.000 0.500 84 G N 0.952 108.898 108.800 -1.423 0.000 2.213 84 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.236 84 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.236 84 G C 0.156 174.897 174.900 -0.265 0.000 0.991 84 G CA 0.115 44.809 45.100 -0.676 0.000 0.629 84 G HN 0.804 nan 8.290 nan 0.000 0.517 85 S N 1.764 117.311 115.700 -0.254 0.000 2.608 85 S HA 0.661 5.131 4.470 -0.001 0.000 0.291 85 S C -2.326 172.214 174.600 -0.099 0.000 1.146 85 S CA -0.992 57.129 58.200 -0.131 0.000 1.043 85 S CB 1.918 65.050 63.200 -0.112 0.000 1.037 85 S HN 0.174 nan 8.310 nan 0.000 0.520 86 P HA 0.248 nan 4.420 nan 0.000 0.265 86 P C 0.773 178.047 177.300 -0.043 0.000 1.193 86 P CA 0.868 63.945 63.100 -0.038 0.000 0.765 86 P CB 0.242 31.928 31.700 -0.023 0.000 0.823 87 G N 2.502 111.281 108.800 -0.035 0.000 2.184 87 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.206 87 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.206 87 G C 0.868 175.743 174.900 -0.041 0.000 0.995 87 G CA 0.044 45.124 45.100 -0.033 0.000 0.651 87 G HN 0.432 nan 8.290 nan 0.000 0.511 88 D N 0.723 121.090 120.400 -0.055 0.000 2.218 88 D HA 0.362 5.002 4.640 -0.001 0.000 0.204 88 D C 1.801 178.080 176.300 -0.035 0.000 0.976 88 D CA 2.689 56.654 54.000 -0.059 0.000 0.853 88 D CB -0.058 40.697 40.800 -0.076 0.000 0.939 88 D HN 1.706 nan 8.370 nan 0.000 0.481 89 G N -0.844 107.937 108.800 -0.032 0.000 2.422 89 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.607 89 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.607 89 G C -0.984 173.868 174.900 -0.080 0.000 1.270 89 G CA -0.748 44.321 45.100 -0.052 0.000 0.992 89 G HN 0.038 nan 8.290 nan 0.000 0.499 90 K N -0.829 119.462 120.400 -0.180 0.000 2.508 90 K HA 0.678 4.997 4.320 -0.001 0.000 0.260 90 K C -0.894 175.402 176.600 -0.508 0.000 0.949 90 K CA -0.838 55.277 56.287 -0.286 0.000 0.834 90 K CB 2.527 34.845 32.500 -0.302 0.000 1.365 90 K HN 0.505 nan 8.250 nan 0.000 0.437 91 I N 2.249 122.558 120.570 -0.435 0.000 2.436 91 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 91 I C -0.855 175.059 176.117 -0.338 0.000 1.010 91 I CA -0.750 60.302 61.300 -0.413 0.000 1.098 91 I CB 1.022 38.917 38.000 -0.174 0.000 1.266 91 I HN 0.366 nan 8.210 nan 0.000 0.434 92 F N 5.964 125.913 119.950 -0.003 0.000 2.458 92 F HA 0.526 5.053 4.527 -0.001 0.000 0.336 92 F C -0.052 175.743 175.800 -0.008 0.000 1.114 92 F CA -1.132 56.866 58.000 -0.004 0.000 0.987 92 F CB 1.661 40.659 39.000 -0.003 0.000 1.130 92 F HN 0.115 nan 8.300 nan 0.000 0.458 93 I N 5.145 125.820 120.570 0.175 0.000 2.330 93 I HA 0.382 4.551 4.170 -0.001 0.000 0.289 93 I C -0.232 175.932 176.117 0.078 0.000 1.001 93 I CA -0.748 60.605 61.300 0.087 0.000 1.193 93 I CB 1.001 39.030 38.000 0.049 0.000 1.345 93 I HN 0.534 nan 8.210 nan 0.000 0.461 94 I N 8.347 128.956 120.570 0.065 0.000 2.433 94 I HA 0.358 4.528 4.170 -0.001 0.000 0.292 94 I C -2.170 173.965 176.117 0.029 0.000 1.001 94 I CA -1.934 59.392 61.300 0.045 0.000 1.119 94 I CB 2.540 40.570 38.000 0.050 0.000 1.289 94 I HN 0.293 nan 8.210 nan 0.000 0.438 95 P HA 0.116 nan 4.420 nan 0.000 0.271 95 P C -0.840 176.470 177.300 0.016 0.000 1.218 95 P CA -0.110 62.999 63.100 0.016 0.000 0.780 95 P CB 1.212 32.919 31.700 0.011 0.000 0.901 96 V N 3.603 123.527 119.914 0.017 0.000 2.487 96 V HA 0.152 4.271 4.120 -0.001 0.000 0.298 96 V C 1.332 177.435 176.094 0.014 0.000 1.028 96 V CA -0.180 62.130 62.300 0.017 0.000 0.860 96 V CB 1.355 33.190 31.823 0.020 0.000 0.991 96 V HN 0.531 nan 8.190 nan 0.000 0.427 97 E N 2.001 122.209 120.200 0.012 0.000 2.170 97 E HA 0.045 4.395 4.350 -0.001 0.000 0.191 97 E C -0.008 176.599 176.600 0.012 0.000 0.981 97 E CA 0.679 57.086 56.400 0.011 0.000 0.830 97 E CB 0.396 30.101 29.700 0.009 0.000 0.775 97 E HN 0.731 nan 8.360 nan 0.000 0.470 98 D N -1.599 118.809 120.400 0.013 0.000 2.710 98 D HA 0.253 4.893 4.640 -0.001 0.000 0.276 98 D C -1.777 174.533 176.300 0.017 0.000 1.267 98 D CA -0.514 53.494 54.000 0.015 0.000 0.772 98 D CB 2.112 42.920 40.800 0.012 0.000 1.299 98 D HN -0.235 nan 8.370 nan 0.000 0.421 99 V N 0.651 120.575 119.914 0.018 0.000 2.789 99 V HA 0.667 4.786 4.120 -0.001 0.000 0.311 99 V C -0.522 175.584 176.094 0.019 0.000 1.073 99 V CA -0.752 61.560 62.300 0.020 0.000 0.921 99 V CB 1.996 33.834 31.823 0.025 0.000 1.009 99 V HN 0.425 nan 8.190 nan 0.000 0.426 100 V N 3.638 123.563 119.914 0.018 0.000 2.540 100 V HA 0.529 4.649 4.120 -0.001 0.000 0.302 100 V C -0.007 176.098 176.094 0.018 0.000 1.035 100 V CA -0.813 61.497 62.300 0.016 0.000 0.873 100 V CB 1.912 33.744 31.823 0.014 0.000 0.992 100 V HN 0.856 nan 8.190 nan 0.000 0.428 101 R N 3.384 123.894 120.500 0.018 0.000 2.216 101 R HA 0.433 4.772 4.340 -0.001 0.000 0.332 101 R C 0.759 177.069 176.300 0.016 0.000 1.056 101 R CA -0.299 55.812 56.100 0.019 0.000 0.901 101 R CB 0.658 30.970 30.300 0.020 0.000 1.039 101 R HN 0.778 nan 8.270 nan 0.000 0.456 102 I N 3.623 124.202 120.570 0.016 0.000 2.286 102 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 102 I C 2.506 178.630 176.117 0.012 0.000 1.115 102 I CA 1.231 62.538 61.300 0.013 0.000 1.392 102 I CB -0.217 37.791 38.000 0.013 0.000 1.065 102 I HN 0.682 nan 8.210 nan 0.000 0.418 103 R N 0.648 121.155 120.500 0.013 0.000 2.096 103 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 103 R C 2.073 178.379 176.300 0.010 0.000 1.127 103 R CA 2.148 58.254 56.100 0.011 0.000 0.968 103 R CB -0.081 30.226 30.300 0.012 0.000 0.861 103 R HN 0.497 nan 8.270 nan 0.000 0.440 104 T N -5.356 109.205 114.554 0.011 0.000 2.959 104 T HA 0.258 4.608 4.350 -0.001 0.000 0.254 104 T C 1.238 175.944 174.700 0.009 0.000 1.003 104 T CA 0.376 62.482 62.100 0.010 0.000 0.950 104 T CB 0.995 69.869 68.868 0.010 0.000 1.090 104 T HN 0.350 nan 8.240 nan 0.000 0.503 105 G N 1.714 110.520 108.800 0.010 0.000 2.168 105 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.263 105 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.263 105 G C -0.194 174.712 174.900 0.010 0.000 0.977 105 G CA 0.238 45.344 45.100 0.010 0.000 0.659 105 G HN 0.685 nan 8.290 nan 0.000 0.533 106 E N 0.357 120.564 120.200 0.011 0.000 2.392 106 E HA 0.457 4.806 4.350 -0.001 0.000 0.264 106 E C 1.032 177.640 176.600 0.013 0.000 1.024 106 E CA 0.206 56.613 56.400 0.012 0.000 0.903 106 E CB 0.535 30.243 29.700 0.013 0.000 0.963 106 E HN 0.488 nan 8.360 nan 0.000 0.432 107 R N 0.826 121.334 120.500 0.013 0.000 3.029 107 R HA 0.676 5.016 4.340 -0.001 0.000 0.239 107 R C 0.091 176.400 176.300 0.015 0.000 1.351 107 R CA -0.479 55.630 56.100 0.014 0.000 1.052 107 R CB 1.495 31.802 30.300 0.012 0.000 1.354 107 R HN 0.737 nan 8.270 nan 0.000 0.499 108 G N 0.746 109.555 108.800 0.015 0.000 2.782 108 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.228 108 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.228 108 G C -0.129 174.782 174.900 0.019 0.000 1.372 108 G CA -0.011 45.099 45.100 0.016 0.000 0.862 108 G HN 0.643 nan 8.290 nan 0.000 0.547 109 D N 0.232 120.644 120.400 0.020 0.000 2.149 109 D HA -0.020 4.620 4.640 -0.001 0.000 0.198 109 D C 2.460 178.773 176.300 0.022 0.000 0.990 109 D CA 2.586 56.600 54.000 0.023 0.000 0.839 109 D CB -0.988 39.826 40.800 0.023 0.000 0.948 109 D HN 0.944 nan 8.370 nan 0.000 0.460 110 D N 0.882 121.293 120.400 0.017 0.000 2.268 110 D HA -0.280 4.360 4.640 -0.001 0.000 0.189 110 D C 1.890 178.201 176.300 0.019 0.000 1.010 110 D CA 2.985 56.995 54.000 0.015 0.000 0.862 110 D CB -1.189 39.619 40.800 0.013 0.000 0.943 110 D HN 0.362 nan 8.370 nan 0.000 0.451 111 S N -0.811 114.902 115.700 0.021 0.000 2.571 111 S HA 0.182 4.651 4.470 -0.001 0.000 0.245 111 S C 0.896 175.515 174.600 0.032 0.000 0.976 111 S CA 0.362 58.576 58.200 0.024 0.000 0.954 111 S CB -0.572 62.642 63.200 0.023 0.000 0.756 111 S HN 0.593 nan 8.310 nan 0.000 0.535 112 L N 0.000 121.243 121.223 0.034 0.000 2.949 112 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 112 L CA 0.000 54.867 54.840 0.045 0.000 0.813 112 L CB 0.000 42.090 42.059 0.051 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502