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 1o4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.489 174.600 -0.185 0.000 1.055 1 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 2 I N 2.728 123.148 120.570 -0.250 0.000 2.229 2 I HA -0.345 3.832 4.170 0.011 0.000 0.250 2 I C 1.784 177.594 176.117 -0.512 0.000 1.096 2 I CA 1.902 62.935 61.300 -0.445 0.000 1.358 2 I CB -0.013 37.645 38.000 -0.571 0.000 1.047 2 I HN 0.728 nan 8.210 nan 0.000 0.422 3 Q N 0.607 120.205 119.800 -0.336 0.000 2.437 3 Q HA -0.048 4.299 4.340 0.011 0.000 0.210 3 Q C 2.096 178.035 176.000 -0.103 0.000 0.972 3 Q CA 1.100 56.822 55.803 -0.135 0.000 0.903 3 Q CB -0.055 28.666 28.738 -0.029 0.000 0.967 3 Q HN 0.766 nan 8.270 nan 0.000 0.486 4 A N 0.653 123.367 122.820 -0.176 0.000 2.178 4 A HA -0.008 4.318 4.320 0.011 0.000 0.211 4 A C 0.411 177.841 177.584 -0.257 0.000 1.157 4 A CA 0.098 52.035 52.037 -0.167 0.000 0.780 4 A CB 0.307 19.226 19.000 -0.135 0.000 0.828 4 A HN 0.076 nan 8.150 nan 0.000 0.476 5 E N 1.343 121.287 120.200 -0.426 0.000 2.316 5 E HA 0.038 4.394 4.350 0.011 0.000 0.275 5 E C 0.760 177.016 176.600 -0.574 0.000 1.029 5 E CA -0.104 55.850 56.400 -0.743 0.000 0.871 5 E CB 0.616 29.337 29.700 -1.631 0.000 1.022 5 E HN 0.600 nan 8.360 nan 0.000 0.418 6 E N 4.598 124.530 120.200 -0.447 0.000 2.265 6 E HA -0.176 4.180 4.350 0.011 0.000 0.196 6 E C 1.118 177.681 176.600 -0.062 0.000 0.996 6 E CA 0.936 57.202 56.400 -0.223 0.000 0.832 6 E CB -0.202 29.436 29.700 -0.104 0.000 0.756 6 E HN 0.752 nan 8.360 nan 0.000 0.491 7 W N -0.180 121.204 121.300 0.140 0.000 3.256 7 W HA 0.191 4.856 4.660 0.008 0.000 0.269 7 W C -0.023 176.735 176.519 0.398 0.000 1.310 7 W CA -0.942 56.525 57.345 0.203 0.000 1.673 7 W CB -0.800 28.682 29.460 0.036 0.000 1.115 7 W HN -0.178 nan 8.180 nan 0.000 0.686 8 Y N 1.735 122.143 120.300 0.180 0.000 2.425 8 Y HA 0.235 4.793 4.550 0.014 0.000 0.347 8 Y C 0.038 176.095 175.900 0.262 0.000 0.976 8 Y CA -1.399 56.848 58.100 0.245 0.000 1.190 8 Y CB 0.146 38.561 38.460 -0.075 0.000 1.136 8 Y HN -0.198 nan 8.280 nan 0.000 0.517 9 F N 3.714 123.426 119.950 -0.396 0.000 2.727 9 F HA 0.285 4.818 4.527 0.010 0.000 0.302 9 F C 1.606 177.133 175.800 -0.455 0.000 1.097 9 F CA 0.180 57.993 58.000 -0.312 0.000 1.330 9 F CB -0.269 38.648 39.000 -0.139 0.000 1.084 9 F HN 0.836 nan 8.300 nan 0.000 0.578 10 G N 0.711 108.967 108.800 -0.907 0.000 2.583 10 G HA2 -0.389 3.577 3.960 0.011 0.000 0.292 10 G HA3 -0.389 3.577 3.960 0.011 0.000 0.292 10 G C 0.501 175.316 174.900 -0.141 0.000 1.203 10 G CA 0.014 44.783 45.100 -0.551 0.000 0.987 10 G HN 0.263 nan 8.290 nan 0.000 0.554 11 K N 1.653 122.042 120.400 -0.019 0.000 2.187 11 K HA 0.451 4.778 4.320 0.011 0.000 0.242 11 K C 0.512 177.123 176.600 0.018 0.000 1.179 11 K CA -0.064 56.237 56.287 0.023 0.000 1.097 11 K CB -0.961 31.564 32.500 0.040 0.000 1.634 11 K HN 0.589 nan 8.250 nan 0.000 0.335 12 I N -0.726 119.859 120.570 0.024 0.000 2.740 12 I HA 0.450 4.627 4.170 0.011 0.000 0.303 12 I C 0.198 176.327 176.117 0.021 0.000 1.044 12 I CA -0.930 60.390 61.300 0.034 0.000 1.064 12 I CB 1.907 39.949 38.000 0.070 0.000 1.249 12 I HN 0.131 nan 8.210 nan 0.000 0.433 13 T N 0.591 115.151 114.554 0.010 0.000 2.816 13 T HA 0.281 4.637 4.350 0.011 0.000 0.282 13 T C 1.003 175.688 174.700 -0.025 0.000 0.993 13 T CA -0.332 61.762 62.100 -0.011 0.000 0.994 13 T CB 1.500 70.360 68.868 -0.013 0.000 1.025 13 T HN 0.907 nan 8.240 nan 0.000 0.529 14 R N 0.235 120.691 120.500 -0.073 0.000 2.091 14 R HA -0.114 4.232 4.340 0.011 0.000 0.238 14 R C 2.632 178.900 176.300 -0.053 0.000 1.136 14 R CA 1.493 57.508 56.100 -0.142 0.000 0.959 14 R CB -0.274 29.862 30.300 -0.273 0.000 0.856 14 R HN 0.797 nan 8.270 nan 0.000 0.437 15 R N 0.202 120.681 120.500 -0.035 0.000 2.081 15 R HA -0.196 4.151 4.340 0.011 0.000 0.235 15 R C 2.085 178.393 176.300 0.013 0.000 1.131 15 R CA 2.013 58.110 56.100 -0.004 0.000 0.960 15 R CB -0.174 30.120 30.300 -0.008 0.000 0.856 15 R HN 0.208 nan 8.270 nan 0.000 0.436 16 E N 0.373 120.580 120.200 0.012 0.000 2.072 16 E HA -0.152 4.204 4.350 0.011 0.000 0.191 16 E C 1.838 178.452 176.600 0.023 0.000 0.985 16 E CA 1.944 58.358 56.400 0.022 0.000 0.801 16 E CB -0.136 29.582 29.700 0.029 0.000 0.750 16 E HN 0.405 nan 8.360 nan 0.000 0.452 17 S N 0.023 115.737 115.700 0.024 0.000 2.368 17 S HA -0.206 4.270 4.470 0.011 0.000 0.225 17 S C 1.891 176.509 174.600 0.029 0.000 1.030 17 S CA 1.357 59.564 58.200 0.012 0.000 0.999 17 S CB -0.475 62.760 63.200 0.058 0.000 0.844 17 S HN 0.388 nan 8.310 nan 0.000 0.459 18 E N 0.930 121.173 120.200 0.072 0.000 2.150 18 E HA -0.066 4.291 4.350 0.011 0.000 0.193 18 E C 2.360 178.973 176.600 0.021 0.000 0.985 18 E CA 0.682 57.115 56.400 0.056 0.000 0.814 18 E CB -0.178 29.573 29.700 0.084 0.000 0.752 18 E HN 0.551 nan 8.360 nan 0.000 0.466 19 R N 0.928 121.439 120.500 0.020 0.000 2.073 19 R HA -0.132 4.214 4.340 0.011 0.000 0.234 19 R C 2.268 178.573 176.300 0.008 0.000 1.134 19 R CA 1.046 57.155 56.100 0.015 0.000 0.952 19 R CB -0.148 30.163 30.300 0.018 0.000 0.850 19 R HN 0.167 nan 8.270 nan 0.000 0.433 20 L N 0.448 121.672 121.223 0.002 0.000 2.056 20 L HA -0.165 4.181 4.340 0.011 0.000 0.207 20 L C 2.328 179.181 176.870 -0.029 0.000 1.078 20 L CA 1.076 55.911 54.840 -0.009 0.000 0.749 20 L CB -0.234 41.807 42.059 -0.030 0.000 0.901 20 L HN 0.258 nan 8.230 nan 0.000 0.433 21 L N -0.723 120.476 121.223 -0.041 0.000 2.240 21 L HA -0.070 4.277 4.340 0.011 0.000 0.211 21 L C 1.191 178.050 176.870 -0.018 0.000 1.106 21 L CA 0.285 55.099 54.840 -0.043 0.000 0.793 21 L CB -0.035 41.989 42.059 -0.059 0.000 0.927 21 L HN 0.205 nan 8.230 nan 0.000 0.446 22 L N 1.564 122.784 121.223 -0.006 0.000 2.672 22 L HA 0.101 4.447 4.340 0.011 0.000 0.238 22 L C 0.063 176.939 176.870 0.011 0.000 1.392 22 L CA -0.092 54.752 54.840 0.008 0.000 1.238 22 L CB -0.770 41.295 42.059 0.011 0.000 1.548 22 L HN 0.205 nan 8.230 nan 0.000 0.423 23 N N 0.448 119.152 118.700 0.006 0.000 2.372 23 N HA 0.280 5.027 4.740 0.011 0.000 0.285 23 N C 0.746 176.257 175.510 0.002 0.000 1.008 23 N CA -0.030 53.023 53.050 0.004 0.000 0.880 23 N CB 2.185 40.671 38.487 -0.002 0.000 1.239 23 N HN 0.226 nan 8.380 nan 0.000 0.484 24 A N 3.465 126.287 122.820 0.003 0.000 2.084 24 A HA -0.160 4.167 4.320 0.011 0.000 0.221 24 A C 1.506 179.066 177.584 -0.039 0.000 1.161 24 A CA 1.494 53.526 52.037 -0.009 0.000 0.653 24 A CB -0.270 18.727 19.000 -0.005 0.000 0.802 24 A HN 0.862 nan 8.150 nan 0.000 0.457 25 E N 0.047 120.229 120.200 -0.030 0.000 2.435 25 E HA -0.031 4.325 4.350 0.011 0.000 0.195 25 E C -0.345 176.229 176.600 -0.044 0.000 1.029 25 E CA -0.231 56.145 56.400 -0.039 0.000 0.865 25 E CB -0.045 29.640 29.700 -0.024 0.000 0.833 25 E HN 0.501 nan 8.360 nan 0.000 0.510 26 N N 2.901 121.579 118.700 -0.037 0.000 2.442 26 N HA 0.099 4.846 4.740 0.011 0.000 0.265 26 N C -2.180 173.294 175.510 -0.060 0.000 1.138 26 N CA -0.947 52.081 53.050 -0.037 0.000 0.956 26 N CB 0.634 39.106 38.487 -0.025 0.000 1.067 26 N HN 0.064 nan 8.380 nan 0.000 0.474 27 P HA 0.224 nan 4.420 nan 0.000 0.278 27 P C -0.212 177.018 177.300 -0.117 0.000 1.266 27 P CA -0.510 62.528 63.100 -0.104 0.000 0.807 27 P CB 1.306 32.956 31.700 -0.083 0.000 1.094 28 R N -0.232 120.148 120.500 -0.201 0.000 2.638 28 R HA 0.267 4.613 4.340 0.011 0.000 0.268 28 R C 1.283 177.355 176.300 -0.379 0.000 1.006 28 R CA 1.206 57.102 56.100 -0.341 0.000 1.088 28 R CB -0.746 29.148 30.300 -0.676 0.000 0.950 28 R HN 0.925 nan 8.270 nan 0.000 0.419 29 G N 1.731 110.433 108.800 -0.162 0.000 2.175 29 G HA2 -0.271 3.695 3.960 0.011 0.000 0.244 29 G HA3 -0.271 3.695 3.960 0.011 0.000 0.244 29 G C 0.204 175.214 174.900 0.182 0.000 0.982 29 G CA 0.173 45.317 45.100 0.074 0.000 0.641 29 G HN 0.592 nan 8.290 nan 0.000 0.527 30 T N 1.342 115.959 114.554 0.106 0.000 2.888 30 T HA 0.529 4.885 4.350 0.011 0.000 0.301 30 T C 0.010 174.810 174.700 0.165 0.000 1.001 30 T CA 1.019 63.184 62.100 0.107 0.000 1.147 30 T CB 0.434 69.306 68.868 0.007 0.000 0.931 30 T HN 1.056 nan 8.240 nan 0.000 0.541 31 F N 2.237 122.162 119.950 -0.042 0.000 2.715 31 F HA 0.844 5.377 4.527 0.009 0.000 0.318 31 F C -1.846 173.898 175.800 -0.093 0.000 1.141 31 F CA -1.764 56.197 58.000 -0.065 0.000 0.950 31 F CB 1.187 40.155 39.000 -0.054 0.000 1.374 31 F HN 0.486 nan 8.300 nan 0.000 0.477 32 L N -0.244 120.955 121.223 -0.039 0.000 2.622 32 L HA 0.885 5.231 4.340 0.011 0.000 0.258 32 L C -2.039 174.940 176.870 0.181 0.000 0.996 32 L CA -1.048 53.694 54.840 -0.162 0.000 0.858 32 L CB 1.635 43.248 42.059 -0.743 0.000 1.449 32 L HN 0.627 nan 8.230 nan 0.000 0.411 33 V N 1.402 121.517 119.914 0.336 0.000 2.555 33 V HA 0.885 5.012 4.120 0.011 0.000 0.302 33 V C -0.164 176.104 176.094 0.290 0.000 1.038 33 V CA -0.336 62.206 62.300 0.403 0.000 0.887 33 V CB 1.722 33.913 31.823 0.612 0.000 0.991 33 V HN 1.052 nan 8.190 nan 0.000 0.434 34 R N 2.376 123.037 120.500 0.268 0.000 2.846 34 R HA 0.690 5.036 4.340 0.011 0.000 0.263 34 R C -0.956 175.547 176.300 0.339 0.000 1.080 34 R CA -1.035 55.152 56.100 0.145 0.000 0.961 34 R CB 1.880 32.228 30.300 0.081 0.000 1.231 34 R HN 0.510 nan 8.270 nan 0.000 0.465 35 E N 0.878 121.225 120.200 0.244 0.000 2.349 35 E HA 0.101 4.457 4.350 0.011 0.000 0.265 35 E C -0.542 176.119 176.600 0.101 0.000 1.064 35 E CA -0.363 56.162 56.400 0.209 0.000 0.886 35 E CB 1.427 31.203 29.700 0.128 0.000 1.036 35 E HN 0.469 nan 8.360 nan 0.000 0.413 36 S N 1.414 117.136 115.700 0.036 0.000 2.564 36 S HA -0.014 4.463 4.470 0.011 0.000 0.278 36 S C 0.841 175.436 174.600 -0.010 0.000 1.333 36 S CA -0.160 58.047 58.200 0.011 0.000 1.048 36 S CB 0.733 63.923 63.200 -0.016 0.000 0.900 36 S HN 0.500 nan 8.310 nan 0.000 0.505 37 E N 1.819 122.007 120.200 -0.020 0.000 2.150 37 E HA -0.080 4.277 4.350 0.011 0.000 0.193 37 E C 1.482 178.068 176.600 -0.023 0.000 0.985 37 E CA 1.566 57.952 56.400 -0.023 0.000 0.814 37 E CB 0.020 29.698 29.700 -0.037 0.000 0.752 37 E HN 0.934 nan 8.360 nan 0.000 0.466 38 T N -3.069 111.469 114.554 -0.026 0.000 3.004 38 T HA 0.099 4.455 4.350 0.011 0.000 0.266 38 T C 0.580 175.265 174.700 -0.026 0.000 0.986 38 T CA -0.341 61.745 62.100 -0.024 0.000 0.902 38 T CB 0.628 69.483 68.868 -0.023 0.000 1.118 38 T HN -0.203 nan 8.240 nan 0.000 0.522 39 T N 4.785 119.319 114.554 -0.033 0.000 2.801 39 T HA 0.420 4.776 4.350 0.011 0.000 0.306 39 T C -0.151 174.512 174.700 -0.062 0.000 1.020 39 T CA -0.980 61.096 62.100 -0.040 0.000 0.948 39 T CB 1.114 69.961 68.868 -0.036 0.000 0.962 39 T HN 0.338 nan 8.240 nan 0.000 0.465 40 K N 2.070 122.438 120.400 -0.053 0.000 2.489 40 K HA 0.214 4.541 4.320 0.011 0.000 0.278 40 K C 1.129 177.673 176.600 -0.093 0.000 1.000 40 K CA 0.415 56.664 56.287 -0.063 0.000 1.012 40 K CB -0.397 32.079 32.500 -0.040 0.000 0.903 40 K HN 0.827 nan 8.250 nan 0.000 0.485 41 G N 0.764 109.481 108.800 -0.138 0.000 2.189 41 G HA2 -0.264 3.703 3.960 0.011 0.000 0.267 41 G HA3 -0.264 3.703 3.960 0.011 0.000 0.267 41 G C 0.209 174.945 174.900 -0.274 0.000 0.975 41 G CA 0.484 45.475 45.100 -0.181 0.000 0.644 41 G HN 1.136 nan 8.290 nan 0.000 0.537 42 A N -0.955 121.699 122.820 -0.277 0.000 2.330 42 A HA 0.927 5.254 4.320 0.011 0.000 0.329 42 A C -0.516 176.875 177.584 -0.322 0.000 1.135 42 A CA -0.703 51.204 52.037 -0.218 0.000 0.817 42 A CB 1.197 20.148 19.000 -0.082 0.000 1.269 42 A HN 0.616 nan 8.150 nan 0.000 0.469 43 Y N -1.228 119.157 120.300 0.140 0.000 2.650 43 Y HA 0.616 5.173 4.550 0.012 0.000 0.331 43 Y C 0.187 176.181 175.900 0.155 0.000 1.082 43 Y CA -0.720 57.495 58.100 0.191 0.000 1.171 43 Y CB 1.979 40.606 38.460 0.278 0.000 1.326 43 Y HN 0.687 nan 8.280 nan 0.000 0.513 44 C N 1.701 121.212 119.300 0.352 0.000 2.547 44 C HA 0.556 5.022 4.460 0.011 0.000 0.313 44 C C -1.094 174.054 174.990 0.262 0.000 1.191 44 C CA -0.839 58.328 59.018 0.249 0.000 1.474 44 C CB 1.207 29.052 27.740 0.176 0.000 2.081 44 C HN 0.592 nan 8.230 nan 0.000 0.476 45 L N 3.266 124.632 121.223 0.239 0.000 2.276 45 L HA 0.565 4.911 4.340 0.011 0.000 0.286 45 L C -0.101 176.894 176.870 0.209 0.000 1.024 45 L CA 0.622 55.593 54.840 0.218 0.000 0.826 45 L CB 0.949 43.102 42.059 0.157 0.000 1.211 45 L HN 0.710 nan 8.230 nan 0.000 0.422 46 S N 4.139 119.938 115.700 0.164 0.000 2.442 46 S HA 0.775 5.251 4.470 0.011 0.000 0.297 46 S C -0.621 173.999 174.600 0.034 0.000 1.131 46 S CA -0.552 57.674 58.200 0.043 0.000 1.092 46 S CB 1.410 64.664 63.200 0.091 0.000 0.998 46 S HN 0.435 nan 8.310 nan 0.000 0.478 47 V N 2.913 122.807 119.914 -0.034 0.000 2.709 47 V HA 0.555 4.681 4.120 0.011 0.000 0.308 47 V C 0.119 176.203 176.094 -0.017 0.000 1.062 47 V CA -0.992 61.342 62.300 0.055 0.000 0.901 47 V CB 2.089 34.009 31.823 0.162 0.000 1.003 47 V HN 0.922 nan 8.190 nan 0.000 0.425 48 S N 2.213 117.918 115.700 0.009 0.000 2.586 48 S HA 0.679 5.155 4.470 0.011 0.000 0.274 48 S C -0.755 173.850 174.600 0.008 0.000 1.281 48 S CA -0.361 57.833 58.200 -0.009 0.000 1.035 48 S CB 1.754 64.950 63.200 -0.007 0.000 0.962 48 S HN 0.801 nan 8.310 nan 0.000 0.512 49 D N -0.042 120.371 120.400 0.021 0.000 2.559 49 D HA 0.691 5.338 4.640 0.011 0.000 0.250 49 D C -1.822 174.548 176.300 0.117 0.000 1.135 49 D CA -0.659 53.370 54.000 0.047 0.000 0.955 49 D CB 1.753 42.578 40.800 0.042 0.000 1.442 49 D HN 0.515 nan 8.370 nan 0.000 0.471 50 F N 1.447 121.373 119.950 -0.039 0.000 2.605 50 F HA 0.408 4.942 4.527 0.010 0.000 0.320 50 F C -1.885 173.910 175.800 -0.008 0.000 1.159 50 F CA -0.552 57.431 58.000 -0.029 0.000 0.999 50 F CB 1.363 40.337 39.000 -0.044 0.000 1.258 50 F HN 0.312 nan 8.300 nan 0.000 0.464 51 D N 2.900 122.894 120.400 -0.676 0.000 2.583 51 D HA 0.293 4.940 4.640 0.011 0.000 0.248 51 D C -0.463 175.477 176.300 -0.599 0.000 1.209 51 D CA -0.719 53.040 54.000 -0.402 0.000 0.848 51 D CB 0.804 41.519 40.800 -0.142 0.000 1.431 51 D HN 0.277 nan 8.370 nan 0.000 0.436 52 N N -0.175 118.369 118.700 -0.260 0.000 2.396 52 N HA -0.016 4.730 4.740 0.011 0.000 0.180 52 N C 1.519 176.933 175.510 -0.160 0.000 1.028 52 N CA 1.189 54.133 53.050 -0.177 0.000 0.893 52 N CB -0.258 38.210 38.487 -0.032 0.000 0.967 52 N HN 0.593 nan 8.380 nan 0.000 0.440 53 A N 1.429 124.162 122.820 -0.145 0.000 1.841 53 A HA -0.066 4.260 4.320 0.011 0.000 0.214 53 A C 2.004 179.511 177.584 -0.128 0.000 1.195 53 A CA 1.312 53.286 52.037 -0.105 0.000 0.611 53 A CB -0.132 18.823 19.000 -0.076 0.000 0.835 53 A HN 0.200 nan 8.150 nan 0.000 0.443 54 K N -1.553 118.742 120.400 -0.175 0.000 2.354 54 K HA 0.342 4.668 4.320 0.011 0.000 0.194 54 K C 1.118 177.576 176.600 -0.237 0.000 1.045 54 K CA 0.417 56.604 56.287 -0.166 0.000 1.026 54 K CB 0.279 32.699 32.500 -0.132 0.000 0.866 54 K HN 0.656 nan 8.250 nan 0.000 0.530 55 G N 2.102 110.631 108.800 -0.452 0.000 2.539 55 G HA2 -0.299 3.668 3.960 0.011 0.000 0.256 55 G HA3 -0.299 3.668 3.960 0.011 0.000 0.256 55 G C -0.751 173.846 174.900 -0.506 0.000 1.233 55 G CA -0.315 44.398 45.100 -0.645 0.000 0.936 55 G HN 0.161 nan 8.290 nan 0.000 0.571 56 L N 2.400 123.578 121.223 -0.074 0.000 2.360 56 L HA 0.614 4.961 4.340 0.011 0.000 0.276 56 L C 0.522 177.398 176.870 0.011 0.000 1.121 56 L CA 0.597 55.510 54.840 0.121 0.000 0.845 56 L CB -0.014 42.169 42.059 0.208 0.000 1.143 56 L HN 1.190 nan 8.230 nan 0.000 0.452 57 N N 2.609 121.310 118.700 0.000 0.000 2.934 57 N HA 0.728 5.474 4.740 0.011 0.000 0.253 57 N C -1.938 173.544 175.510 -0.048 0.000 1.466 57 N CA -1.062 51.969 53.050 -0.030 0.000 0.858 57 N CB 1.647 40.102 38.487 -0.053 0.000 1.459 57 N HN 0.192 nan 8.380 nan 0.000 0.532 58 V N 0.012 119.873 119.914 -0.089 0.000 2.656 58 V HA 0.559 4.686 4.120 0.011 0.000 0.307 58 V C -0.732 175.174 176.094 -0.313 0.000 1.051 58 V CA -0.721 61.465 62.300 -0.190 0.000 0.893 58 V CB 1.688 33.387 31.823 -0.208 0.000 0.999 58 V HN 0.607 nan 8.190 nan 0.000 0.426 59 K N 2.812 122.976 120.400 -0.393 0.000 2.203 59 K HA 0.610 4.936 4.320 0.011 0.000 0.251 59 K C -1.018 175.115 176.600 -0.778 0.000 0.944 59 K CA -0.671 55.315 56.287 -0.503 0.000 0.829 59 K CB 1.785 34.047 32.500 -0.398 0.000 1.125 59 K HN 0.719 nan 8.250 nan 0.000 0.430 60 H N 2.064 120.841 119.070 -0.488 0.000 2.547 60 H HA 0.310 4.872 4.556 0.010 0.000 0.342 60 H C -0.851 174.166 175.328 -0.518 0.000 1.048 60 H CA -0.445 55.388 56.048 -0.359 0.000 1.204 60 H CB 1.039 30.701 29.762 -0.167 0.000 1.493 60 H HN 0.445 nan 8.280 nan 0.000 0.511 61 Y N 1.071 121.426 120.300 0.092 0.000 2.364 61 Y HA 0.211 4.768 4.550 0.011 0.000 0.340 61 Y C 0.590 176.529 175.900 0.064 0.000 0.975 61 Y CA -0.866 57.260 58.100 0.043 0.000 1.089 61 Y CB 1.985 40.425 38.460 -0.033 0.000 1.192 61 Y HN 0.400 nan 8.280 nan 0.000 0.454 62 K N 3.895 124.411 120.400 0.194 0.000 2.297 62 K HA 0.459 4.785 4.320 0.011 0.000 0.286 62 K C -1.091 175.589 176.600 0.132 0.000 1.053 62 K CA -0.116 56.255 56.287 0.140 0.000 0.940 62 K CB 0.395 32.947 32.500 0.086 0.000 1.019 62 K HN 0.669 nan 8.250 nan 0.000 0.475 63 I N 5.982 126.647 120.570 0.158 0.000 2.312 63 I HA 0.266 4.442 4.170 0.011 0.000 0.290 63 I C 0.291 176.456 176.117 0.080 0.000 1.008 63 I CA -0.845 60.550 61.300 0.159 0.000 1.226 63 I CB 1.053 39.231 38.000 0.296 0.000 1.371 63 I HN 0.461 nan 8.210 nan 0.000 0.468 64 R N 4.628 125.010 120.500 -0.197 0.000 2.500 64 R HA 0.502 4.848 4.340 0.011 0.000 0.275 64 R C -0.418 175.658 176.300 -0.373 0.000 1.051 64 R CA -0.902 54.971 56.100 -0.378 0.000 1.088 64 R CB 1.468 31.301 30.300 -0.778 0.000 1.063 64 R HN 0.391 nan 8.270 nan 0.000 0.511 65 K N 1.911 122.150 120.400 -0.269 0.000 2.443 65 K HA 0.379 4.706 4.320 0.011 0.000 0.252 65 K C -1.238 175.231 176.600 -0.218 0.000 0.933 65 K CA -0.430 55.647 56.287 -0.351 0.000 0.792 65 K CB 1.119 33.425 32.500 -0.324 0.000 1.185 65 K HN 0.456 nan 8.250 nan 0.000 0.425 66 L N 3.452 124.569 121.223 -0.177 0.000 2.357 66 L HA 0.365 4.711 4.340 0.011 0.000 0.273 66 L C 0.377 177.195 176.870 -0.086 0.000 1.080 66 L CA -0.513 54.295 54.840 -0.054 0.000 0.803 66 L CB 1.364 43.441 42.059 0.031 0.000 1.174 66 L HN 0.805 nan 8.230 nan 0.000 0.443 67 D N -0.606 119.768 120.400 -0.043 0.000 2.269 67 D HA -0.105 4.541 4.640 0.011 0.000 0.208 67 D C 1.616 177.901 176.300 -0.026 0.000 0.963 67 D CA 0.810 54.789 54.000 -0.035 0.000 0.864 67 D CB 0.275 41.064 40.800 -0.018 0.000 0.936 67 D HN 0.456 nan 8.370 nan 0.000 0.505 68 S N -0.873 114.816 115.700 -0.019 0.000 2.603 68 S HA 0.157 4.633 4.470 0.011 0.000 0.229 68 S C 1.795 176.388 174.600 -0.012 0.000 0.972 68 S CA 0.621 58.815 58.200 -0.010 0.000 0.935 68 S CB 0.254 63.451 63.200 -0.005 0.000 0.769 68 S HN 0.477 nan 8.310 nan 0.000 0.536 69 G N 0.731 109.507 108.800 -0.040 0.000 2.232 69 G HA2 -0.148 3.818 3.960 0.011 0.000 0.226 69 G HA3 -0.148 3.818 3.960 0.011 0.000 0.226 69 G C 0.292 175.158 174.900 -0.058 0.000 0.996 69 G CA -0.369 44.706 45.100 -0.040 0.000 0.626 69 G HN 0.840 nan 8.290 nan 0.000 0.509 70 G N -0.269 108.513 108.800 -0.030 0.000 2.476 70 G HA2 0.603 4.570 3.960 0.011 0.000 0.286 70 G HA3 0.603 4.570 3.960 0.011 0.000 0.286 70 G C -0.682 174.199 174.900 -0.032 0.000 1.177 70 G CA -0.593 44.547 45.100 0.066 0.000 0.870 70 G HN 0.282 nan 8.290 nan 0.000 0.528 71 F N 0.260 120.353 119.950 0.237 0.000 2.508 71 F HA 0.648 5.180 4.527 0.008 0.000 0.325 71 F C -0.173 175.843 175.800 0.361 0.000 1.090 71 F CA -0.426 57.706 58.000 0.220 0.000 0.945 71 F CB 2.245 41.371 39.000 0.210 0.000 1.156 71 F HN 0.635 nan 8.300 nan 0.000 0.463 72 Y N 0.083 120.596 120.300 0.354 0.000 2.662 72 Y HA 0.570 5.125 4.550 0.009 0.000 0.334 72 Y C -0.904 175.136 175.900 0.233 0.000 1.185 72 Y CA -1.352 56.921 58.100 0.288 0.000 1.074 72 Y CB 0.565 39.103 38.460 0.131 0.000 1.330 72 Y HN 0.438 nan 8.280 nan 0.000 0.458 73 I N 0.524 121.339 120.570 0.407 0.000 2.729 73 I HA 0.056 4.232 4.170 0.011 0.000 0.256 73 I C 0.704 177.031 176.117 0.351 0.000 1.115 73 I CA 0.914 62.360 61.300 0.244 0.000 1.446 73 I CB 0.641 38.682 38.000 0.068 0.000 1.176 73 I HN 0.759 nan 8.210 nan 0.000 0.446 74 T N -0.534 114.234 114.554 0.356 0.000 2.829 74 T HA 0.176 4.532 4.350 0.011 0.000 0.280 74 T C 1.116 175.869 174.700 0.089 0.000 0.999 74 T CA -0.243 61.994 62.100 0.229 0.000 0.983 74 T CB 1.425 70.367 68.868 0.123 0.000 0.968 74 T HN 0.254 nan 8.240 nan 0.000 0.446 75 S N 4.791 120.392 115.700 -0.165 0.000 2.440 75 S HA -0.096 4.380 4.470 0.011 0.000 0.238 75 S C 1.692 176.047 174.600 -0.407 0.000 1.010 75 S CA 0.425 58.215 58.200 -0.684 0.000 0.972 75 S CB -0.297 62.570 63.200 -0.555 0.000 0.774 75 S HN 0.787 nan 8.310 nan 0.000 0.501 76 R N 0.972 121.345 120.500 -0.210 0.000 2.236 76 R HA 0.087 4.433 4.340 0.011 0.000 0.208 76 R C 0.032 176.206 176.300 -0.211 0.000 1.036 76 R CA 0.772 56.768 56.100 -0.174 0.000 1.001 76 R CB -0.500 29.740 30.300 -0.100 0.000 0.896 76 R HN 0.371 nan 8.270 nan 0.000 0.464 77 T N 2.131 116.553 114.554 -0.220 0.000 3.064 77 T HA 0.273 4.630 4.350 0.011 0.000 0.367 77 T C -0.437 173.979 174.700 -0.473 0.000 1.202 77 T CA -0.465 61.419 62.100 -0.361 0.000 1.133 77 T CB 1.566 70.290 68.868 -0.240 0.000 1.074 77 T HN 0.041 nan 8.240 nan 0.000 0.519 78 Q N 1.952 121.370 119.800 -0.636 0.000 2.257 78 Q HA 0.749 5.096 4.340 0.011 0.000 0.262 78 Q C -1.104 174.326 176.000 -0.949 0.000 0.997 78 Q CA -0.857 54.643 55.803 -0.505 0.000 0.873 78 Q CB 1.979 30.578 28.738 -0.232 0.000 1.312 78 Q HN 0.499 nan 8.270 nan 0.000 0.450 79 F N -0.085 119.923 119.950 0.095 0.000 2.603 79 F HA 0.353 4.885 4.527 0.007 0.000 0.317 79 F C 0.986 176.903 175.800 0.196 0.000 1.066 79 F CA -0.984 57.066 58.000 0.082 0.000 0.941 79 F CB 1.152 40.179 39.000 0.045 0.000 1.291 79 F HN 0.411 nan 8.300 nan 0.000 0.472 80 N N 0.035 118.923 118.700 0.313 0.000 2.457 80 N HA -0.018 4.728 4.740 0.011 0.000 0.180 80 N C -0.108 175.622 175.510 0.367 0.000 1.050 80 N CA 0.601 53.817 53.050 0.277 0.000 0.906 80 N CB 0.142 38.729 38.487 0.166 0.000 0.968 80 N HN 0.597 nan 8.380 nan 0.000 0.445 81 S N -1.317 114.553 115.700 0.283 0.000 2.607 81 S HA 0.333 4.809 4.470 0.011 0.000 0.273 81 S C 0.484 174.849 174.600 -0.392 0.000 1.148 81 S CA -0.768 57.424 58.200 -0.013 0.000 0.833 81 S CB 1.397 64.596 63.200 -0.002 0.000 1.130 81 S HN -0.127 nan 8.310 nan 0.000 0.470 82 L N 1.305 121.962 121.223 -0.943 0.000 2.093 82 L HA 0.048 4.395 4.340 0.011 0.000 0.208 82 L C 2.510 179.228 176.870 -0.253 0.000 1.085 82 L CA 2.020 56.422 54.840 -0.730 0.000 0.755 82 L CB -1.338 40.293 42.059 -0.713 0.000 0.904 82 L HN 0.880 nan 8.230 nan 0.000 0.435 83 Q N -0.913 118.851 119.800 -0.060 0.000 2.096 83 Q HA -0.240 4.107 4.340 0.011 0.000 0.204 83 Q C 2.259 178.226 176.000 -0.055 0.000 0.982 83 Q CA 1.961 57.825 55.803 0.100 0.000 0.850 83 Q CB -0.271 28.553 28.738 0.143 0.000 0.901 83 Q HN 0.574 nan 8.270 nan 0.000 0.422 84 Q N -0.147 119.602 119.800 -0.085 0.000 2.119 84 Q HA -0.085 4.261 4.340 0.011 0.000 0.201 84 Q C 2.071 177.786 176.000 -0.475 0.000 0.972 84 Q CA 0.927 56.658 55.803 -0.120 0.000 0.847 84 Q CB -0.130 28.647 28.738 0.065 0.000 0.903 84 Q HN 0.396 nan 8.270 nan 0.000 0.433 85 L N -0.055 120.796 121.223 -0.621 0.000 2.017 85 L HA -0.175 4.171 4.340 0.011 0.000 0.208 85 L C 2.103 178.653 176.870 -0.533 0.000 1.073 85 L CA 0.975 55.216 54.840 -0.998 0.000 0.745 85 L CB -0.159 41.672 42.059 -0.380 0.000 0.894 85 L HN 0.028 nan 8.230 nan 0.000 0.432 86 V N 0.318 119.971 119.914 -0.434 0.000 2.343 86 V HA -0.301 3.825 4.120 0.011 0.000 0.247 86 V C 2.825 178.708 176.094 -0.352 0.000 1.051 86 V CA 1.721 63.728 62.300 -0.488 0.000 1.036 86 V CB -1.012 30.340 31.823 -0.786 0.000 0.654 86 V HN 0.626 nan 8.190 nan 0.000 0.451 87 A N -1.077 121.592 122.820 -0.253 0.000 1.933 87 A HA -0.272 4.054 4.320 0.011 0.000 0.218 87 A C 2.152 179.651 177.584 -0.142 0.000 1.175 87 A CA 2.101 54.050 52.037 -0.147 0.000 0.628 87 A CB -0.743 18.218 19.000 -0.065 0.000 0.814 87 A HN 0.675 nan 8.150 nan 0.000 0.444 88 Y N -1.124 118.950 120.300 -0.377 0.000 2.200 88 Y HA -0.208 4.348 4.550 0.009 0.000 0.290 88 Y C 1.923 177.640 175.900 -0.305 0.000 1.137 88 Y CA 1.855 59.740 58.100 -0.358 0.000 1.163 88 Y CB -0.319 37.740 38.460 -0.668 0.000 0.988 88 Y HN 0.370 nan 8.280 nan 0.000 0.518 89 Y N -0.592 119.645 120.300 -0.106 0.000 2.578 89 Y HA -0.063 4.494 4.550 0.011 0.000 0.297 89 Y C 2.274 178.021 175.900 -0.255 0.000 1.176 89 Y CA 0.733 58.730 58.100 -0.172 0.000 1.315 89 Y CB 0.004 38.349 38.460 -0.192 0.000 1.031 89 Y HN 0.075 nan 8.280 nan 0.000 0.524 90 S N -0.666 114.936 115.700 -0.163 0.000 2.527 90 S HA -0.017 4.459 4.470 0.011 0.000 0.222 90 S C 1.697 176.200 174.600 -0.161 0.000 0.985 90 S CA 0.582 58.684 58.200 -0.163 0.000 0.921 90 S CB 0.090 63.203 63.200 -0.146 0.000 0.772 90 S HN 0.331 nan 8.310 nan 0.000 0.529 91 K N 0.345 120.610 120.400 -0.224 0.000 2.399 91 K HA 0.219 4.545 4.320 0.011 0.000 0.196 91 K C -0.046 176.222 176.600 -0.552 0.000 1.117 91 K CA 0.407 56.476 56.287 -0.363 0.000 0.965 91 K CB 0.394 32.638 32.500 -0.427 0.000 0.983 91 K HN 0.438 nan 8.250 nan 0.000 0.531 92 H N -0.796 118.028 119.070 -0.411 0.000 2.538 92 H HA 0.383 4.945 4.556 0.010 0.000 0.353 92 H C 0.367 175.611 175.328 -0.139 0.000 1.109 92 H CA -0.253 55.593 56.048 -0.337 0.000 1.192 92 H CB 2.376 31.802 29.762 -0.561 0.000 1.555 92 H HN -0.037 nan 8.280 nan 0.000 0.518 93 A N 2.652 125.475 122.820 0.005 0.000 1.903 93 A HA -0.074 4.252 4.320 0.011 0.000 0.213 93 A C 0.722 178.370 177.584 0.107 0.000 1.185 93 A CA 1.125 53.167 52.037 0.009 0.000 0.628 93 A CB -0.047 18.906 19.000 -0.079 0.000 0.830 93 A HN 0.902 nan 8.150 nan 0.000 0.446 94 D N -1.922 118.555 120.400 0.128 0.000 3.927 94 D HA -0.220 4.427 4.640 0.011 0.000 0.142 94 D C 1.208 177.559 176.300 0.084 0.000 0.830 94 D CA 2.331 56.425 54.000 0.158 0.000 1.091 94 D CB -1.483 39.506 40.800 0.316 0.000 0.495 94 D HN 0.538 nan 8.370 nan 0.000 0.489 95 G N 0.137 108.976 108.800 0.065 0.000 3.189 95 G HA2 0.411 4.377 3.960 0.011 0.000 0.225 95 G HA3 0.411 4.377 3.960 0.011 0.000 0.225 95 G C 0.669 175.522 174.900 -0.078 0.000 1.159 95 G CA -0.106 44.998 45.100 0.007 0.000 0.763 95 G HN 0.286 nan 8.290 nan 0.000 0.549 96 L N 0.395 121.509 121.223 -0.182 0.000 2.456 96 L HA 0.118 4.464 4.340 0.011 0.000 0.257 96 L C 2.332 179.188 176.870 -0.023 0.000 1.162 96 L CA -0.878 53.770 54.840 -0.319 0.000 0.808 96 L CB 0.985 42.760 42.059 -0.473 0.000 1.136 96 L HN 0.270 nan 8.230 nan 0.000 0.466 97 C N -1.612 117.767 119.300 0.132 0.000 2.432 97 C HA 0.019 4.485 4.460 0.011 0.000 0.282 97 C C 0.878 175.973 174.990 0.176 0.000 1.388 97 C CA 0.159 59.276 59.018 0.164 0.000 1.777 97 C CB -1.216 26.642 27.740 0.197 0.000 1.882 97 C HN 0.835 nan 8.230 nan 0.000 0.520 98 H N 0.370 119.452 119.070 0.020 0.000 3.024 98 H HA 0.326 4.888 4.556 0.010 0.000 0.324 98 H C -0.873 174.442 175.328 -0.022 0.000 1.347 98 H CA -0.467 55.587 56.048 0.010 0.000 1.182 98 H CB 1.329 31.110 29.762 0.032 0.000 1.889 98 H HN 0.460 nan 8.280 nan 0.000 0.528 99 R N 2.746 123.091 120.500 -0.259 0.000 2.694 99 R HA 0.330 4.677 4.340 0.011 0.000 0.268 99 R C -0.361 175.980 176.300 0.068 0.000 1.061 99 R CA -0.542 55.499 56.100 -0.097 0.000 1.133 99 R CB 0.567 30.760 30.300 -0.178 0.000 1.020 99 R HN 0.254 nan 8.270 nan 0.000 0.475 100 L N 2.805 123.978 121.223 -0.084 0.000 2.410 100 L HA 0.093 4.439 4.340 0.011 0.000 0.273 100 L C 1.269 178.143 176.870 0.008 0.000 1.144 100 L CA -0.035 54.693 54.840 -0.187 0.000 0.863 100 L CB 1.094 42.681 42.059 -0.788 0.000 1.140 100 L HN 1.062 nan 8.230 nan 0.000 0.463 101 T N -2.263 112.406 114.554 0.192 0.000 3.182 101 T HA 0.090 4.446 4.350 0.011 0.000 0.244 101 T C 0.703 175.551 174.700 0.247 0.000 0.981 101 T CA 0.458 62.671 62.100 0.189 0.000 1.182 101 T CB 0.627 69.583 68.868 0.147 0.000 1.043 101 T HN 0.566 nan 8.240 nan 0.000 0.424 102 T N 1.406 116.123 114.554 0.271 0.000 2.912 102 T HA 0.625 4.981 4.350 0.011 0.000 0.299 102 T C -0.741 173.951 174.700 -0.014 0.000 1.052 102 T CA -0.676 61.517 62.100 0.155 0.000 0.996 102 T CB 1.831 70.741 68.868 0.069 0.000 1.070 102 T HN 0.202 nan 8.240 nan 0.000 0.465 103 V N 3.395 123.217 119.914 -0.153 0.000 2.655 103 V HA 0.149 4.275 4.120 0.011 0.000 0.300 103 V C 1.557 177.537 176.094 -0.189 0.000 1.044 103 V CA -0.713 61.346 62.300 -0.402 0.000 1.095 103 V CB 0.366 32.123 31.823 -0.110 0.000 0.952 103 V HN 1.194 nan 8.190 nan 0.000 0.485 104 C N 8.501 127.648 119.300 -0.255 0.000 2.523 104 C HA 0.187 4.653 4.460 0.011 0.000 0.406 104 C C -1.129 173.890 174.990 0.049 0.000 1.449 104 C CA -0.933 58.003 59.018 -0.137 0.000 1.588 104 C CB -0.483 27.066 27.740 -0.318 0.000 2.514 104 C HN 0.825 nan 8.230 nan 0.000 0.606 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.142 63.100 0.069 0.000 0.800 105 P CB 0.000 31.718 31.700 0.030 0.000 0.726