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 2pws_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYCG WGGKGTPKDA TDRcCFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 0.000 174.687 174.600 0.144 0.000 1.055 1 S CA 0.000 58.235 58.200 0.059 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 L N 0.801 122.130 121.223 0.177 0.000 2.043 2 L HA -0.032 4.307 4.340 -0.002 0.000 0.212 2 L C 2.414 179.402 176.870 0.197 0.000 1.075 2 L CA 1.792 56.782 54.840 0.250 0.000 0.752 2 L CB -0.747 41.436 42.059 0.206 0.000 0.891 2 L HN 0.797 nan 8.230 nan 0.000 0.432 3 L N -0.703 120.582 121.223 0.105 0.000 1.997 3 L HA -0.311 4.027 4.340 -0.002 0.000 0.216 3 L C 2.479 179.396 176.870 0.078 0.000 1.074 3 L CA 1.943 56.822 54.840 0.064 0.000 0.763 3 L CB -0.540 41.528 42.059 0.015 0.000 0.890 3 L HN 0.262 nan 8.230 nan 0.000 0.434 4 E N -1.650 118.571 120.200 0.036 0.000 2.072 4 E HA -0.211 4.138 4.350 -0.002 0.000 0.191 4 E C 1.931 178.681 176.600 0.250 0.000 0.985 4 E CA 1.011 57.457 56.400 0.077 0.000 0.801 4 E CB -0.384 29.124 29.700 -0.319 0.000 0.750 4 E HN 0.337 nan 8.360 nan 0.000 0.452 5 F N 1.053 121.068 119.950 0.109 0.000 2.102 5 F HA -0.042 4.484 4.527 -0.002 0.000 0.298 5 F C 2.190 178.043 175.800 0.089 0.000 1.105 5 F CA 1.713 59.794 58.000 0.136 0.000 1.239 5 F CB -0.948 38.170 39.000 0.197 0.000 0.991 5 F HN 0.062 nan 8.300 nan 0.000 0.474 6 G N 0.033 108.851 108.800 0.029 0.000 2.440 6 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.218 6 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.218 6 G C 1.798 176.674 174.900 -0.041 0.000 1.154 6 G CA 1.065 46.117 45.100 -0.080 0.000 0.767 6 G HN 0.449 nan 8.290 nan 0.000 0.552 7 K N -0.384 120.045 120.400 0.050 0.000 2.103 7 K HA 0.086 4.405 4.320 -0.002 0.000 0.204 7 K C 2.470 179.129 176.600 0.098 0.000 1.052 7 K CA 0.949 57.284 56.287 0.080 0.000 0.945 7 K CB -0.258 32.313 32.500 0.118 0.000 0.722 7 K HN 0.317 nan 8.250 nan 0.000 0.443 8 M N 0.970 120.639 119.600 0.115 0.000 2.082 8 M HA -0.202 4.276 4.480 -0.002 0.000 0.258 8 M C 2.008 178.297 176.300 -0.019 0.000 1.069 8 M CA 1.752 57.082 55.300 0.050 0.000 1.102 8 M CB -0.159 32.438 32.600 -0.005 0.000 1.336 8 M HN 0.214 nan 8.290 nan 0.000 0.404 9 I N -0.157 120.340 120.570 -0.121 0.000 2.163 9 I HA -0.332 3.837 4.170 -0.002 0.000 0.243 9 I C 2.324 178.389 176.117 -0.088 0.000 1.085 9 I CA 1.042 62.238 61.300 -0.174 0.000 1.347 9 I CB -0.526 37.244 38.000 -0.383 0.000 1.044 9 I HN 0.361 nan 8.210 nan 0.000 0.408 10 L N 1.003 122.193 121.223 -0.055 0.000 1.994 10 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 10 L C 2.378 179.248 176.870 0.000 0.000 1.071 10 L CA 1.913 56.741 54.840 -0.020 0.000 0.745 10 L CB -0.697 41.358 42.059 -0.007 0.000 0.892 10 L HN 0.190 nan 8.230 nan 0.000 0.431 11 E N -0.776 119.438 120.200 0.024 0.000 2.097 11 E HA -0.281 4.068 4.350 -0.002 0.000 0.196 11 E C 2.073 178.690 176.600 0.028 0.000 1.000 11 E CA 1.419 57.843 56.400 0.040 0.000 0.804 11 E CB -0.064 29.687 29.700 0.084 0.000 0.740 11 E HN 0.468 nan 8.360 nan 0.000 0.454 12 E N -0.371 119.840 120.200 0.017 0.000 2.076 12 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 12 E C 2.037 178.643 176.600 0.010 0.000 0.979 12 E CA 1.736 58.145 56.400 0.015 0.000 0.807 12 E CB 0.075 29.779 29.700 0.007 0.000 0.761 12 E HN 0.345 nan 8.360 nan 0.000 0.454 13 T N -3.756 110.797 114.554 -0.001 0.000 2.971 13 T HA 0.440 4.789 4.350 -0.002 0.000 0.252 13 T C 1.006 175.693 174.700 -0.021 0.000 1.022 13 T CA 0.416 62.514 62.100 -0.003 0.000 0.980 13 T CB 0.241 69.114 68.868 0.008 0.000 1.044 13 T HN 0.305 nan 8.240 nan 0.000 0.501 17 L N 2.198 123.404 121.223 -0.027 0.000 2.349 17 L HA 0.252 4.591 4.340 -0.002 0.000 0.275 17 L C 1.539 178.421 176.870 0.019 0.000 1.115 17 L CA 0.005 54.839 54.840 -0.010 0.000 0.820 17 L CB 1.112 43.164 42.059 -0.012 0.000 1.135 17 L HN 0.962 nan 8.230 nan 0.000 0.445 18 A N 4.874 127.701 122.820 0.012 0.000 1.883 18 A HA -0.023 4.295 4.320 -0.002 0.000 0.217 18 A C 0.995 178.616 177.584 0.062 0.000 1.186 18 A CA 1.158 53.215 52.037 0.032 0.000 0.624 18 A CB -0.396 18.564 19.000 -0.067 0.000 0.822 18 A HN 0.600 nan 8.150 nan 0.000 0.444 19 I N 0.636 121.230 120.570 0.041 0.000 2.321 19 I HA 0.250 4.419 4.170 -0.002 0.000 0.291 19 I C -1.917 174.213 176.117 0.021 0.000 0.998 19 I CA -1.615 59.711 61.300 0.044 0.000 1.227 19 I CB 1.964 39.991 38.000 0.045 0.000 1.368 19 I HN 0.150 nan 8.210 nan 0.000 0.466 20 P HA 0.248 nan 4.420 nan 0.000 0.288 20 P C 0.447 177.758 177.300 0.019 0.000 1.682 20 P CA -0.107 63.011 63.100 0.030 0.000 1.270 20 P CB 0.801 32.517 31.700 0.027 0.000 1.596 21 S N -0.656 115.017 115.700 -0.045 0.000 2.414 21 S HA 0.007 4.476 4.470 -0.002 0.000 0.227 21 S C 0.555 174.952 174.600 -0.338 0.000 1.022 21 S CA 0.927 59.015 58.200 -0.186 0.000 0.958 21 S CB -0.453 62.487 63.200 -0.433 0.000 0.797 21 S HN 0.286 nan 8.310 nan 0.000 0.493 22 Y N 0.488 120.765 120.300 -0.039 0.000 2.706 22 Y HA 0.284 4.832 4.550 -0.004 0.000 0.255 22 Y C 1.660 177.590 175.900 0.049 0.000 1.163 22 Y CA -0.371 57.671 58.100 -0.096 0.000 1.174 22 Y CB 0.283 38.508 38.460 -0.392 0.000 1.200 22 Y HN 0.258 nan 8.280 nan 0.000 0.544 23 S N -1.862 113.951 115.700 0.189 0.000 2.540 23 S HA 0.082 4.551 4.470 -0.002 0.000 0.222 23 S C 0.941 175.659 174.600 0.195 0.000 1.008 23 S CA 0.382 58.701 58.200 0.198 0.000 0.939 23 S CB -0.045 63.243 63.200 0.147 0.000 0.865 23 S HN 0.156 nan 8.310 nan 0.000 0.499 24 S N -0.232 115.581 115.700 0.189 0.000 3.025 24 S HA 0.353 4.822 4.470 -0.002 0.000 0.251 24 S C -0.702 174.020 174.600 0.203 0.000 0.954 24 S CA -0.639 57.665 58.200 0.175 0.000 1.092 24 S CB -0.655 62.606 63.200 0.102 0.000 1.079 24 S HN 0.414 nan 8.310 nan 0.000 0.543 25 Y N 2.842 123.194 120.300 0.087 0.000 2.313 25 Y HA 0.554 5.104 4.550 -0.002 0.000 0.332 25 Y C 1.115 177.030 175.900 0.026 0.000 1.071 25 Y CA 1.108 59.226 58.100 0.030 0.000 1.169 25 Y CB 0.540 38.970 38.460 -0.049 0.000 1.192 25 Y HN 0.650 nan 8.280 nan 0.000 0.487 26 G N 3.190 111.847 108.800 -0.238 0.000 2.582 26 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.288 26 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.288 26 G C 0.795 175.660 174.900 -0.059 0.000 1.247 26 G CA 0.150 45.048 45.100 -0.336 0.000 0.972 26 G HN 0.850 nan 8.290 nan 0.000 0.557 27 c N -1.494 117.066 118.600 -0.067 0.000 2.674 27 c HA 0.440 5.009 4.570 -0.002 0.000 0.276 27 c C 2.002 175.883 174.090 -0.349 0.000 1.300 27 c CA 1.345 57.586 56.329 -0.147 0.000 1.732 27 c CB -0.930 41.462 42.510 -0.198 0.000 2.076 27 c HN 0.501 nan 8.230 nan 0.000 0.548 28 Y N -1.278 119.125 120.300 0.172 0.000 2.423 28 Y HA 0.245 4.793 4.550 -0.003 0.000 0.257 28 Y C 1.422 177.477 175.900 0.258 0.000 1.087 28 Y CA -0.416 57.816 58.100 0.219 0.000 1.258 28 Y CB -0.236 38.379 38.460 0.258 0.000 1.237 28 Y HN 0.066 nan 8.280 nan 0.000 0.517 29 C N 2.228 121.773 119.300 0.408 0.000 2.663 29 C HA 0.463 4.921 4.460 -0.002 0.000 0.398 29 C C 1.597 176.807 174.990 0.367 0.000 1.356 29 C CA 0.810 60.070 59.018 0.403 0.000 1.629 29 C CB -1.062 26.922 27.740 0.406 0.000 2.402 29 C HN 0.958 nan 8.230 nan 0.000 0.598 30 G N 3.265 112.292 108.800 0.378 0.000 4.315 30 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.280 30 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.280 30 G C 0.001 175.149 174.900 0.414 0.000 1.649 30 G CA 0.293 45.620 45.100 0.378 0.000 1.108 30 G HN 0.630 nan 8.290 nan 0.000 0.667 31 W N 4.730 126.126 121.300 0.159 0.000 2.676 31 W HA 0.619 5.277 4.660 -0.003 0.000 0.430 31 W C 1.090 177.655 176.519 0.077 0.000 0.690 31 W CA -0.332 57.083 57.345 0.117 0.000 2.297 31 W CB -0.139 29.377 29.460 0.093 0.000 1.361 31 W HN 0.695 nan 8.180 nan 0.000 0.800 32 G N -0.246 108.599 108.800 0.074 0.000 2.562 32 G HA2 0.485 4.444 3.960 -0.002 0.000 0.275 32 G HA3 0.485 4.444 3.960 -0.002 0.000 0.275 32 G C 0.560 175.372 174.900 -0.146 0.000 1.196 32 G CA 0.032 45.086 45.100 -0.076 0.000 0.908 32 G HN 0.375 nan 8.290 nan 0.000 0.524 33 G N -1.068 107.615 108.800 -0.196 0.000 4.251 33 G HA2 0.284 4.243 3.960 -0.002 0.000 0.147 33 G HA3 0.284 4.243 3.960 -0.002 0.000 0.147 33 G C 0.257 175.171 174.900 0.023 0.000 1.014 33 G CA 0.656 45.721 45.100 -0.059 0.000 0.831 33 G HN 0.918 nan 8.290 nan 0.000 0.539 34 K N -0.566 119.751 120.400 -0.139 0.000 2.556 34 K HA 0.622 4.941 4.320 -0.002 0.000 0.289 34 K C 0.229 176.806 176.600 -0.039 0.000 1.040 34 K CA -0.010 56.291 56.287 0.023 0.000 0.894 34 K CB 1.466 33.981 32.500 0.024 0.000 1.547 34 K HN 1.608 nan 8.250 nan 0.000 0.417 35 G N 0.028 108.886 108.800 0.097 0.000 2.728 35 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.294 35 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.294 35 G C -1.005 173.989 174.900 0.157 0.000 1.342 35 G CA -0.302 44.846 45.100 0.080 0.000 0.866 35 G HN 0.699 nan 8.290 nan 0.000 0.534 36 T N 3.327 117.921 114.554 0.067 0.000 2.806 36 T HA 0.590 4.939 4.350 -0.002 0.000 0.290 36 T C -2.146 172.572 174.700 0.029 0.000 0.966 36 T CA -0.423 61.677 62.100 0.001 0.000 1.060 36 T CB 1.569 70.415 68.868 -0.036 0.000 0.927 36 T HN 0.522 nan 8.240 nan 0.000 0.485 37 P HA 0.195 nan 4.420 nan 0.000 0.271 37 P C 0.671 177.893 177.300 -0.130 0.000 1.216 37 P CA -0.505 62.600 63.100 0.009 0.000 0.776 37 P CB 0.668 32.316 31.700 -0.086 0.000 0.881 38 K N 1.504 121.738 120.400 -0.277 0.000 2.228 38 K HA 0.022 4.341 4.320 -0.002 0.000 0.202 38 K C 0.554 176.905 176.600 -0.415 0.000 1.051 38 K CA 1.223 57.222 56.287 -0.479 0.000 0.960 38 K CB -0.323 31.505 32.500 -1.120 0.000 0.743 38 K HN 0.657 nan 8.250 nan 0.000 0.458 39 D N -2.519 117.704 120.400 -0.295 0.000 2.970 39 D HA 0.210 4.849 4.640 -0.002 0.000 0.344 39 D C 0.540 176.818 176.300 -0.036 0.000 1.365 39 D CA -0.090 53.825 54.000 -0.141 0.000 0.910 39 D CB 0.108 40.831 40.800 -0.128 0.000 1.445 39 D HN -0.172 nan 8.370 nan 0.000 0.532 40 A N -0.231 122.600 122.820 0.018 0.000 1.898 40 A HA -0.050 4.268 4.320 -0.002 0.000 0.216 40 A C 1.979 179.619 177.584 0.094 0.000 1.181 40 A CA 2.589 54.654 52.037 0.047 0.000 0.620 40 A CB -1.359 17.675 19.000 0.057 0.000 0.819 40 A HN 0.608 nan 8.150 nan 0.000 0.442 41 T N -0.127 114.503 114.554 0.125 0.000 2.720 41 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 41 T C 1.698 176.535 174.700 0.228 0.000 1.037 41 T CA 1.772 63.983 62.100 0.185 0.000 1.144 41 T CB -0.382 68.485 68.868 -0.001 0.000 0.864 41 T HN 0.564 nan 8.240 nan 0.000 0.444 42 D N 0.559 121.071 120.400 0.188 0.000 2.183 42 D HA -0.014 4.624 4.640 -0.002 0.000 0.203 42 D C 2.336 178.760 176.300 0.208 0.000 0.969 42 D CA 0.788 54.929 54.000 0.234 0.000 0.842 42 D CB -0.020 40.840 40.800 0.100 0.000 0.957 42 D HN 0.271 nan 8.370 nan 0.000 0.484 43 R N -0.526 120.042 120.500 0.114 0.000 2.092 43 R HA -0.042 4.297 4.340 -0.002 0.000 0.231 43 R C 2.566 178.939 176.300 0.121 0.000 1.119 43 R CA 1.076 57.226 56.100 0.084 0.000 0.970 43 R CB -0.522 29.787 30.300 0.015 0.000 0.864 43 R HN 0.284 nan 8.270 nan 0.000 0.440 44 c N 0.020 118.684 118.600 0.106 0.000 2.398 44 c HA -0.198 4.371 4.570 -0.002 0.000 0.276 44 c C 2.920 177.036 174.090 0.042 0.000 1.222 44 c CA 0.371 56.703 56.329 0.004 0.000 1.746 44 c CB -0.972 41.487 42.510 -0.083 0.000 2.039 44 c HN 0.614 nan 8.230 nan 0.000 0.470 45 C N -0.205 119.231 119.300 0.226 0.000 2.446 45 C HA -0.101 4.358 4.460 -0.002 0.000 0.277 45 C C 2.440 177.551 174.990 0.201 0.000 1.275 45 C CA 0.942 60.131 59.018 0.285 0.000 1.727 45 C CB -1.631 26.365 27.740 0.425 0.000 2.010 45 C HN 0.681 nan 8.230 nan 0.000 0.486 46 F N 1.620 121.548 119.950 -0.036 0.000 2.102 46 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 46 F C 2.203 177.875 175.800 -0.213 0.000 1.105 46 F CA 1.796 59.598 58.000 -0.330 0.000 1.239 46 F CB -0.472 38.168 39.000 -0.599 0.000 0.991 46 F HN 0.025 nan 8.300 nan 0.000 0.474 47 V N 0.280 120.116 119.914 -0.130 0.000 2.427 47 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 47 V C 2.544 178.485 176.094 -0.256 0.000 1.051 47 V CA 2.211 64.380 62.300 -0.220 0.000 1.048 47 V CB -1.031 30.756 31.823 -0.060 0.000 0.666 47 V HN 0.528 nan 8.190 nan 0.000 0.456 48 H N 0.184 119.075 119.070 -0.298 0.000 2.321 48 H HA -0.183 4.372 4.556 -0.002 0.000 0.300 48 H C 2.131 177.168 175.328 -0.485 0.000 1.087 48 H CA 2.018 57.822 56.048 -0.405 0.000 1.319 48 H CB 0.089 29.625 29.762 -0.375 0.000 1.379 48 H HN 0.394 nan 8.280 nan 0.000 0.501 49 D N 0.021 120.212 120.400 -0.348 0.000 2.123 49 D HA -0.144 4.495 4.640 -0.002 0.000 0.196 49 D C 2.517 178.609 176.300 -0.347 0.000 0.992 49 D CA 1.128 54.934 54.000 -0.323 0.000 0.833 49 D CB -0.701 40.009 40.800 -0.149 0.000 0.954 49 D HN 0.358 nan 8.370 nan 0.000 0.455 50 c N -0.065 118.252 118.600 -0.472 0.000 2.425 50 c HA -0.119 4.449 4.570 -0.002 0.000 0.277 50 c C 3.024 176.957 174.090 -0.261 0.000 1.280 50 c CA 0.023 56.110 56.329 -0.404 0.000 1.744 50 c CB -0.965 41.232 42.510 -0.522 0.000 1.989 50 c HN 0.491 nan 8.230 nan 0.000 0.491 51 c N -0.173 118.256 118.600 -0.285 0.000 2.432 51 c HA -0.133 4.435 4.570 -0.002 0.000 0.277 51 c C 2.654 176.689 174.090 -0.093 0.000 1.249 51 c CA 1.019 57.225 56.329 -0.206 0.000 1.725 51 c CB -1.469 40.888 42.510 -0.255 0.000 2.028 51 c HN 0.647 nan 8.230 nan 0.000 0.477 52 Y N 1.258 121.355 120.300 -0.338 0.000 2.224 52 Y HA -0.001 4.547 4.550 -0.003 0.000 0.289 52 Y C 2.718 178.505 175.900 -0.188 0.000 1.146 52 Y CA 1.349 59.284 58.100 -0.274 0.000 1.182 52 Y CB -1.560 36.726 38.460 -0.290 0.000 0.983 52 Y HN 0.433 nan 8.280 nan 0.000 0.524 53 G N -0.362 108.427 108.800 -0.017 0.000 2.462 53 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.220 53 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.220 53 G C 1.304 176.167 174.900 -0.062 0.000 1.121 53 G CA 0.924 45.991 45.100 -0.056 0.000 0.758 53 G HN 0.500 nan 8.290 nan 0.000 0.559 54 N N -0.305 118.353 118.700 -0.069 0.000 2.515 54 N HA 0.161 4.900 4.740 -0.002 0.000 0.191 54 N C -0.299 175.175 175.510 -0.060 0.000 1.182 54 N CA -0.114 52.897 53.050 -0.065 0.000 0.879 54 N CB 0.080 38.525 38.487 -0.071 0.000 0.984 54 N HN 0.241 nan 8.380 nan 0.000 0.453 55 L N 0.322 121.506 121.223 -0.065 0.000 2.457 55 L HA 0.489 4.828 4.340 -0.002 0.000 0.252 55 L C -2.529 174.297 176.870 -0.073 0.000 1.132 55 L CA -1.800 52.996 54.840 -0.074 0.000 0.938 55 L CB 0.957 42.957 42.059 -0.098 0.000 1.246 55 L HN -0.283 nan 8.230 nan 0.000 0.476 68 P HA -0.050 nan 4.420 nan 0.000 0.225 68 P C 1.065 178.246 177.300 -0.199 0.000 1.148 68 P CA 1.175 64.004 63.100 -0.452 0.000 0.779 68 P CB 0.530 31.391 31.700 -1.398 0.000 0.780 69 K N -0.830 119.509 120.400 -0.101 0.000 2.243 69 K HA 0.039 4.357 4.320 -0.002 0.000 0.201 69 K C 1.901 178.528 176.600 0.046 0.000 1.051 69 K CA 1.348 57.660 56.287 0.040 0.000 0.970 69 K CB -0.017 32.525 32.500 0.070 0.000 0.755 69 K HN 0.176 nan 8.250 nan 0.000 0.465 70 S N -1.001 114.706 115.700 0.012 0.000 2.593 70 S HA 0.085 4.554 4.470 -0.002 0.000 0.235 70 S C 0.254 174.859 174.600 0.008 0.000 1.059 70 S CA -0.497 57.714 58.200 0.017 0.000 0.953 70 S CB 0.143 63.352 63.200 0.014 0.000 0.897 70 S HN 0.031 nan 8.310 nan 0.000 0.507 71 D N 2.383 122.786 120.400 0.004 0.000 2.390 71 D HA 0.312 4.951 4.640 -0.002 0.000 0.249 71 D C -0.299 176.020 176.300 0.032 0.000 1.144 71 D CA 0.145 54.155 54.000 0.017 0.000 0.880 71 D CB 0.701 41.510 40.800 0.015 0.000 1.182 71 D HN 0.212 nan 8.370 nan 0.000 0.451 72 R N 2.458 122.965 120.500 0.011 0.000 2.474 72 R HA 0.440 4.779 4.340 -0.002 0.000 0.295 72 R C -0.637 175.665 176.300 0.003 0.000 0.980 72 R CA -0.690 55.372 56.100 -0.063 0.000 0.934 72 R CB 1.087 31.349 30.300 -0.063 0.000 1.101 72 R HN 0.479 nan 8.270 nan 0.000 0.469 73 Y N -1.097 119.248 120.300 0.074 0.000 2.693 73 Y HA 0.649 5.200 4.550 0.002 0.000 0.331 73 Y C -0.949 175.019 175.900 0.114 0.000 1.092 73 Y CA -1.427 56.721 58.100 0.079 0.000 1.131 73 Y CB 1.077 39.583 38.460 0.077 0.000 1.318 73 Y HN 0.066 nan 8.280 nan 0.000 0.510 74 K N 1.000 121.632 120.400 0.388 0.000 2.316 74 K HA 0.433 4.752 4.320 -0.002 0.000 0.251 74 K C -1.716 175.132 176.600 0.412 0.000 0.934 74 K CA -0.676 55.766 56.287 0.258 0.000 0.802 74 K CB 2.467 35.034 32.500 0.111 0.000 1.171 74 K HN 0.966 nan 8.250 nan 0.000 0.426 75 Y N -1.044 119.375 120.300 0.198 0.000 2.625 75 Y HA 0.605 5.155 4.550 0.001 0.000 0.338 75 Y C -1.097 174.860 175.900 0.096 0.000 1.123 75 Y CA -1.226 56.967 58.100 0.155 0.000 1.046 75 Y CB 1.598 40.181 38.460 0.205 0.000 1.299 75 Y HN 0.517 nan 8.280 nan 0.000 0.464 76 K N 1.242 121.715 120.400 0.122 0.000 2.480 76 K HA 0.637 4.956 4.320 -0.002 0.000 0.258 76 K C -1.302 175.385 176.600 0.145 0.000 0.990 76 K CA -1.198 55.091 56.287 0.004 0.000 0.857 76 K CB 2.319 34.821 32.500 0.004 0.000 1.384 76 K HN 0.688 nan 8.250 nan 0.000 0.446 77 R N 1.162 121.714 120.500 0.087 0.000 2.312 77 R HA 0.353 4.692 4.340 -0.002 0.000 0.311 77 R C -0.855 175.482 176.300 0.060 0.000 1.004 77 R CA -0.814 55.349 56.100 0.104 0.000 0.902 77 R CB 1.531 31.884 30.300 0.087 0.000 1.073 77 R HN 0.433 nan 8.270 nan 0.000 0.457 78 V N 5.698 125.646 119.914 0.057 0.000 2.266 78 V HA 0.131 4.250 4.120 -0.002 0.000 0.271 78 V C 0.126 176.239 176.094 0.032 0.000 1.032 78 V CA -0.493 61.829 62.300 0.037 0.000 0.806 78 V CB 0.333 32.176 31.823 0.033 0.000 1.052 78 V HN 0.851 nan 8.190 nan 0.000 0.449 79 N N 3.743 122.460 118.700 0.028 0.000 1.217 79 N HA -0.220 4.519 4.740 -0.002 0.000 0.134 79 N C 1.586 177.115 175.510 0.032 0.000 0.831 79 N CA 1.965 55.029 53.050 0.025 0.000 0.924 79 N CB -1.263 37.236 38.487 0.019 0.000 1.146 79 N HN 0.667 nan 8.380 nan 0.000 0.558 80 G N -0.488 108.330 108.800 0.030 0.000 2.572 80 G HA2 0.323 4.282 3.960 -0.002 0.000 0.216 80 G HA3 0.323 4.282 3.960 -0.002 0.000 0.216 80 G C 0.409 175.335 174.900 0.044 0.000 1.133 80 G CA 1.094 46.215 45.100 0.036 0.000 0.791 80 G HN 0.873 nan 8.290 nan 0.000 0.538 81 A N 0.277 123.121 122.820 0.040 0.000 2.477 81 A HA 0.496 4.815 4.320 -0.002 0.000 0.246 81 A C 0.116 177.740 177.584 0.067 0.000 1.078 81 A CA -0.208 51.853 52.037 0.040 0.000 0.770 81 A CB 0.112 19.129 19.000 0.029 0.000 1.011 81 A HN 0.267 nan 8.150 nan 0.000 0.494 82 I N 2.731 123.336 120.570 0.058 0.000 2.416 82 I HA 0.239 4.408 4.170 -0.002 0.000 0.288 82 I C -0.494 175.670 176.117 0.079 0.000 1.051 82 I CA -0.101 61.253 61.300 0.089 0.000 1.375 82 I CB 1.167 39.165 38.000 -0.003 0.000 1.407 82 I HN 0.272 nan 8.210 nan 0.000 0.516 83 V N 6.221 126.218 119.914 0.138 0.000 2.407 83 V HA 0.222 4.341 4.120 -0.002 0.000 0.291 83 V C -0.178 175.999 176.094 0.137 0.000 1.018 83 V CA -0.698 61.660 62.300 0.096 0.000 0.842 83 V CB 1.522 33.392 31.823 0.079 0.000 0.996 83 V HN 0.810 nan 8.190 nan 0.000 0.426 84 c N 5.022 123.666 118.600 0.073 0.000 2.576 84 c HA 0.307 4.876 4.570 -0.002 0.000 0.401 84 c C 0.944 175.082 174.090 0.079 0.000 1.314 84 c CA -0.645 55.729 56.329 0.075 0.000 1.855 84 c CB -0.854 41.627 42.510 -0.048 0.000 2.537 84 c HN 0.829 nan 8.230 nan 0.000 0.578 85 E N 2.278 122.550 120.200 0.120 0.000 2.345 85 E HA 0.212 4.561 4.350 -0.002 0.000 0.259 85 E C -0.007 176.631 176.600 0.063 0.000 1.117 85 E CA -0.647 55.803 56.400 0.082 0.000 0.913 85 E CB 0.975 30.726 29.700 0.085 0.000 1.057 85 E HN 0.547 nan 8.360 nan 0.000 0.432 89 T N -1.607 112.963 114.554 0.026 0.000 2.698 89 T HA 0.406 4.755 4.350 -0.002 0.000 0.295 89 T C 1.902 176.602 174.700 -0.000 0.000 1.007 89 T CA 1.232 63.339 62.100 0.010 0.000 0.980 89 T CB 1.172 70.045 68.868 0.009 0.000 1.036 89 T HN 1.594 nan 8.240 nan 0.000 0.526 90 S N -0.880 114.814 115.700 -0.010 0.000 2.383 90 S HA -0.119 4.350 4.470 -0.002 0.000 0.227 90 S C 2.207 176.788 174.600 -0.032 0.000 1.026 90 S CA 1.145 59.331 58.200 -0.022 0.000 0.981 90 S CB -1.206 61.980 63.200 -0.023 0.000 0.818 90 S HN 0.772 nan 8.310 nan 0.000 0.472 91 c N 1.457 120.040 118.600 -0.030 0.000 2.413 91 c HA -0.012 4.556 4.570 -0.002 0.000 0.276 91 c C 2.732 176.798 174.090 -0.040 0.000 1.248 91 c CA 1.220 57.523 56.329 -0.043 0.000 1.742 91 c CB -1.506 40.981 42.510 -0.040 0.000 2.017 91 c HN 0.713 nan 8.230 nan 0.000 0.481 92 E N 0.710 120.909 120.200 -0.002 0.000 2.058 92 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 92 E C 1.910 178.470 176.600 -0.066 0.000 0.997 92 E CA 1.248 57.672 56.400 0.040 0.000 0.801 92 E CB -0.149 29.613 29.700 0.103 0.000 0.746 92 E HN 0.587 nan 8.360 nan 0.000 0.450 93 N N 0.586 119.249 118.700 -0.061 0.000 2.084 93 N HA -0.139 4.600 4.740 -0.002 0.000 0.190 93 N C 1.711 177.135 175.510 -0.144 0.000 1.030 93 N CA 1.129 54.120 53.050 -0.097 0.000 0.849 93 N CB -0.201 38.253 38.487 -0.056 0.000 1.012 93 N HN 0.116 nan 8.380 nan 0.000 0.423 94 R N 0.250 120.681 120.500 -0.115 0.000 2.090 94 R HA 0.144 4.482 4.340 -0.002 0.000 0.228 94 R C 2.260 178.474 176.300 -0.143 0.000 1.110 94 R CA 0.589 56.620 56.100 -0.114 0.000 0.973 94 R CB -0.199 30.049 30.300 -0.087 0.000 0.869 94 R HN 0.219 nan 8.270 nan 0.000 0.440 95 I N -0.017 120.456 120.570 -0.161 0.000 2.202 95 I HA -0.359 3.810 4.170 -0.002 0.000 0.242 95 I C 2.701 178.645 176.117 -0.288 0.000 1.091 95 I CA 1.002 62.208 61.300 -0.156 0.000 1.368 95 I CB -0.386 37.556 38.000 -0.096 0.000 1.058 95 I HN 0.310 nan 8.210 nan 0.000 0.410 96 c N 1.269 119.478 118.600 -0.651 0.000 2.401 96 c HA -0.188 4.381 4.570 -0.002 0.000 0.276 96 c C 2.855 176.700 174.090 -0.407 0.000 1.233 96 c CA 1.315 57.062 56.329 -0.971 0.000 1.753 96 c CB -0.988 40.842 42.510 -1.133 0.000 2.029 96 c HN 0.453 nan 8.230 nan 0.000 0.478 97 E N -0.075 119.965 120.200 -0.266 0.000 2.077 97 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 97 E C 2.304 178.819 176.600 -0.142 0.000 0.989 97 E CA 1.657 57.955 56.400 -0.169 0.000 0.800 97 E CB -0.833 28.791 29.700 -0.126 0.000 0.746 97 E HN 0.779 nan 8.360 nan 0.000 0.452 98 c N 1.424 119.946 118.600 -0.130 0.000 2.393 98 c HA -0.165 4.404 4.570 -0.002 0.000 0.276 98 c C 2.306 176.349 174.090 -0.077 0.000 1.215 98 c CA 0.937 57.196 56.329 -0.116 0.000 1.743 98 c CB -0.873 41.575 42.510 -0.103 0.000 2.044 98 c HN 0.410 nan 8.230 nan 0.000 0.464 99 D N 0.387 120.728 120.400 -0.097 0.000 2.117 99 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 99 D C 2.138 178.408 176.300 -0.049 0.000 0.982 99 D CA 1.043 54.952 54.000 -0.151 0.000 0.828 99 D CB -0.571 40.190 40.800 -0.065 0.000 0.967 99 D HN 0.557 nan 8.370 nan 0.000 0.464 100 K N 0.935 121.273 120.400 -0.104 0.000 2.044 100 K HA -0.186 4.132 4.320 -0.002 0.000 0.210 100 K C 1.986 178.521 176.600 -0.109 0.000 1.049 100 K CA 1.628 57.847 56.287 -0.113 0.000 0.927 100 K CB -0.116 32.303 32.500 -0.135 0.000 0.713 100 K HN 0.044 nan 8.250 nan 0.000 0.443 101 A N 1.015 123.765 122.820 -0.118 0.000 1.902 101 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 101 A C 2.379 179.839 177.584 -0.207 0.000 1.181 101 A CA 1.886 53.843 52.037 -0.133 0.000 0.623 101 A CB -0.860 18.070 19.000 -0.117 0.000 0.818 101 A HN 0.539 nan 8.150 nan 0.000 0.443 102 A N -0.098 122.568 122.820 -0.257 0.000 1.908 102 A HA 0.122 4.441 4.320 -0.002 0.000 0.218 102 A C 2.508 179.642 177.584 -0.750 0.000 1.181 102 A CA 2.215 53.913 52.037 -0.566 0.000 0.627 102 A CB -1.030 17.573 19.000 -0.663 0.000 0.818 102 A HN 1.079 nan 8.150 nan 0.000 0.445 103 A N -0.168 122.465 122.820 -0.312 0.000 1.902 103 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 103 A C 2.133 179.640 177.584 -0.127 0.000 1.181 103 A CA 1.516 53.454 52.037 -0.166 0.000 0.623 103 A CB -0.579 18.399 19.000 -0.036 0.000 0.818 103 A HN 0.506 nan 8.150 nan 0.000 0.443 104 I N -1.046 119.447 120.570 -0.129 0.000 2.179 104 I HA -0.294 3.874 4.170 -0.002 0.000 0.242 104 I C 2.697 178.762 176.117 -0.085 0.000 1.088 104 I CA 1.218 62.470 61.300 -0.080 0.000 1.357 104 I CB -0.514 37.442 38.000 -0.073 0.000 1.051 104 I HN 0.542 nan 8.210 nan 0.000 0.409 105 c N 1.100 119.600 118.600 -0.167 0.000 2.398 105 c HA -0.253 4.316 4.570 -0.002 0.000 0.276 105 c C 2.832 176.896 174.090 -0.042 0.000 1.222 105 c CA 0.946 57.187 56.329 -0.145 0.000 1.746 105 c CB -1.128 41.242 42.510 -0.234 0.000 2.039 105 c HN 0.431 nan 8.230 nan 0.000 0.470 106 F N 1.332 121.230 119.950 -0.086 0.000 2.095 106 F HA -0.055 4.470 4.527 -0.003 0.000 0.298 106 F C 2.521 178.301 175.800 -0.033 0.000 1.104 106 F CA 1.965 59.906 58.000 -0.099 0.000 1.232 106 F CB -1.383 37.423 39.000 -0.324 0.000 0.987 106 F HN 0.208 nan 8.300 nan 0.000 0.475 107 R N 0.840 121.421 120.500 0.135 0.000 2.081 107 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 107 R C 2.096 178.440 176.300 0.073 0.000 1.131 107 R CA 1.694 57.843 56.100 0.082 0.000 0.960 107 R CB -0.888 29.436 30.300 0.040 0.000 0.856 107 R HN 0.401 nan 8.270 nan 0.000 0.436 108 Q N -0.443 119.393 119.800 0.060 0.000 2.224 108 Q HA -0.017 4.322 4.340 -0.002 0.000 0.203 108 Q C 0.309 176.352 176.000 0.070 0.000 0.970 108 Q CA 1.384 57.216 55.803 0.048 0.000 0.865 108 Q CB 0.196 28.949 28.738 0.025 0.000 0.922 108 Q HN 0.372 nan 8.270 nan 0.000 0.445 109 N N -0.143 118.622 118.700 0.108 0.000 2.234 109 N HA 0.007 4.746 4.740 -0.002 0.000 0.227 109 N C 0.599 176.205 175.510 0.159 0.000 1.151 109 N CA -0.012 53.114 53.050 0.126 0.000 0.865 109 N CB 0.684 39.253 38.487 0.137 0.000 1.066 109 N HN 0.186 nan 8.380 nan 0.000 0.515 110 L N 1.514 122.823 121.223 0.143 0.000 2.191 110 L HA -0.037 4.302 4.340 -0.002 0.000 0.212 110 L C 1.277 178.226 176.870 0.133 0.000 1.103 110 L CA 1.592 56.515 54.840 0.137 0.000 0.769 110 L CB -0.760 41.345 42.059 0.077 0.000 0.908 110 L HN 0.141 nan 8.230 nan 0.000 0.438 111 N N -1.805 116.960 118.700 0.108 0.000 2.396 111 N HA -0.110 4.629 4.740 -0.002 0.000 0.180 111 N C 1.039 176.621 175.510 0.120 0.000 1.028 111 N CA 1.272 54.379 53.050 0.095 0.000 0.893 111 N CB 0.084 38.612 38.487 0.068 0.000 0.967 111 N HN 0.493 nan 8.380 nan 0.000 0.440 112 T N -3.327 111.314 114.554 0.144 0.000 3.054 112 T HA 0.040 4.388 4.350 -0.002 0.000 0.255 112 T C 0.216 175.043 174.700 0.211 0.000 1.035 112 T CA -0.533 61.657 62.100 0.151 0.000 0.941 112 T CB -0.522 68.418 68.868 0.120 0.000 1.026 112 T HN 0.122 nan 8.240 nan 0.000 0.533 113 Y N 2.956 123.320 120.300 0.105 0.000 2.805 113 Y HA 0.355 4.905 4.550 -0.000 0.000 0.331 113 Y C 0.240 176.257 175.900 0.194 0.000 1.241 113 Y CA -0.067 58.108 58.100 0.124 0.000 1.546 113 Y CB 0.270 38.731 38.460 0.001 0.000 1.248 113 Y HN 0.226 nan 8.280 nan 0.000 0.559 114 S N 5.481 121.192 115.700 0.018 0.000 2.532 114 S HA 0.332 4.801 4.470 -0.002 0.000 0.299 114 S C 0.377 174.909 174.600 -0.114 0.000 1.105 114 S CA -0.916 57.309 58.200 0.041 0.000 1.018 114 S CB 1.183 64.424 63.200 0.068 0.000 1.021 114 S HN 0.859 nan 8.310 nan 0.000 0.483 115 K N 2.754 123.143 120.400 -0.018 0.000 2.362 115 K HA -0.066 4.253 4.320 -0.002 0.000 0.200 115 K C 1.854 178.360 176.600 -0.156 0.000 1.046 115 K CA 0.768 57.042 56.287 -0.022 0.000 0.952 115 K CB -0.020 32.513 32.500 0.054 0.000 0.753 115 K HN 0.639 nan 8.250 nan 0.000 0.466 116 K N 0.416 120.648 120.400 -0.281 0.000 2.360 116 K HA -0.169 4.150 4.320 -0.002 0.000 0.201 116 K C 0.700 176.987 176.600 -0.521 0.000 1.046 116 K CA 1.316 57.356 56.287 -0.410 0.000 0.940 116 K CB 0.051 32.220 32.500 -0.552 0.000 0.748 116 K HN 0.139 nan 8.250 nan 0.000 0.465 117 Y N 0.259 120.328 120.300 -0.385 0.000 2.458 117 Y HA 0.272 4.820 4.550 -0.003 0.000 0.256 117 Y C 0.492 176.055 175.900 -0.562 0.000 1.159 117 Y CA -0.280 57.431 58.100 -0.649 0.000 1.261 117 Y CB 0.104 37.755 38.460 -1.349 0.000 1.119 117 Y HN -0.068 nan 8.280 nan 0.000 0.524 118 M N 0.429 119.902 119.600 -0.212 0.000 2.243 118 M HA 0.070 4.548 4.480 -0.002 0.000 0.341 118 M C 0.686 177.002 176.300 0.026 0.000 1.130 118 M CA 0.318 55.594 55.300 -0.039 0.000 1.162 118 M CB 0.444 33.062 32.600 0.030 0.000 1.497 118 M HN 0.154 nan 8.290 nan 0.000 0.456 119 L N 1.178 122.439 121.223 0.062 0.000 3.839 119 L HA -0.286 4.053 4.340 -0.002 0.000 0.416 119 L C -0.411 176.513 176.870 0.090 0.000 1.195 119 L CA 0.083 54.960 54.840 0.062 0.000 0.946 119 L CB -2.132 39.944 42.059 0.027 0.000 1.891 119 L HN 0.649 nan 8.230 nan 0.000 0.963 120 Y N 2.787 123.070 120.300 -0.029 0.000 2.620 120 Y HA 0.205 4.754 4.550 -0.002 0.000 0.330 120 Y C -1.202 174.702 175.900 0.007 0.000 1.186 120 Y CA -1.403 56.682 58.100 -0.025 0.000 1.467 120 Y CB 0.570 39.012 38.460 -0.030 0.000 1.262 120 Y HN -0.006 nan 8.280 nan 0.000 0.550 121 P HA 0.027 nan 4.420 nan 0.000 0.275 121 P C -0.270 176.978 177.300 -0.087 0.000 1.228 121 P CA -0.270 62.759 63.100 -0.118 0.000 0.786 121 P CB 0.666 32.360 31.700 -0.010 0.000 0.927 125 L N 1.205 121.967 121.223 -0.769 0.000 2.558 125 L HA 0.240 4.579 4.340 -0.002 0.000 0.225 125 L C 0.111 176.910 176.870 -0.119 0.000 1.128 125 L CA 0.211 54.680 54.840 -0.618 0.000 0.868 125 L CB -0.005 41.556 42.059 -0.830 0.000 1.006 125 L HN 0.260 nan 8.230 nan 0.000 0.454 126 c N 2.386 120.964 118.600 -0.037 0.000 2.256 126 c HA 0.389 4.958 4.570 -0.002 0.000 0.333 126 c C 0.460 174.553 174.090 0.005 0.000 1.183 126 c CA -0.793 55.549 56.329 0.022 0.000 1.692 126 c CB -0.961 41.553 42.510 0.008 0.000 2.274 126 c HN 0.292 nan 8.230 nan 0.000 0.509 127 K N 3.385 123.793 120.400 0.012 0.000 2.523 127 K HA 0.794 5.113 4.320 -0.002 0.000 0.257 127 K C -0.402 176.214 176.600 0.027 0.000 0.932 127 K CA -0.147 56.153 56.287 0.021 0.000 0.812 127 K CB 1.972 34.483 32.500 0.018 0.000 1.326 127 K HN 0.976 nan 8.250 nan 0.000 0.433 128 G N 0.937 109.758 108.800 0.035 0.000 2.334 128 G HA2 0.047 4.006 3.960 -0.002 0.000 0.315 128 G HA3 0.047 4.006 3.960 -0.002 0.000 0.315 128 G C -1.912 173.021 174.900 0.054 0.000 1.284 128 G CA -0.611 44.510 45.100 0.035 0.000 0.985 128 G HN 0.652 nan 8.290 nan 0.000 0.504 129 E N -0.246 119.981 120.200 0.044 0.000 2.283 129 E HA 0.564 4.913 4.350 -0.002 0.000 0.258 129 E C -1.919 174.703 176.600 0.037 0.000 0.893 129 E CA -0.689 55.742 56.400 0.053 0.000 0.798 129 E CB 1.509 31.230 29.700 0.035 0.000 1.242 129 E HN 0.781 nan 8.360 nan 0.000 0.414 130 L N 5.012 126.277 121.223 0.070 0.000 2.446 130 L HA 0.416 4.755 4.340 -0.002 0.000 0.268 130 L C -0.479 176.495 176.870 0.173 0.000 0.975 130 L CA -0.371 54.474 54.840 0.008 0.000 0.848 130 L CB 1.225 43.121 42.059 -0.272 0.000 1.225 130 L HN 0.359 nan 8.230 nan 0.000 0.410 133 c N 0.000 118.673 118.600 0.122 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 133 c CB 0.000 42.418 42.510 -0.154 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568