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 2v9a_1_A DATA FIRST_RESID 4 DATA SEQUENCE TEERLHYQVG QRALIQAMQI SAMPELVEAV QKRDLARIKA LIDPMRSFSD DATA SEQUENCE ATYITVGDAS GQRLXXXXXX XXXXXXXXXX XXXXXXNAKS YVSVRKGSLG DATA SEQUENCE SSLRGKSPIQ DATGKVIGIV SVGYTIE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.684 174.700 -0.027 0.000 1.109 4 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 4 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 5 E N 1.605 121.783 120.200 -0.036 0.000 2.152 5 E HA -0.025 4.326 4.350 0.001 0.000 0.192 5 E C 1.626 178.167 176.600 -0.098 0.000 0.983 5 E CA 1.782 58.151 56.400 -0.052 0.000 0.818 5 E CB -0.480 29.197 29.700 -0.037 0.000 0.758 5 E HN 0.704 nan 8.360 nan 0.000 0.467 6 E N -0.488 119.645 120.200 -0.112 0.000 2.158 6 E HA -0.104 4.247 4.350 0.001 0.000 0.191 6 E C 2.594 178.940 176.600 -0.425 0.000 0.982 6 E CA 0.890 57.170 56.400 -0.199 0.000 0.823 6 E CB -0.117 29.519 29.700 -0.107 0.000 0.766 6 E HN 0.456 nan 8.360 nan 0.000 0.468 7 R N 0.954 121.308 120.500 -0.245 0.000 2.249 7 R HA -0.046 4.294 4.340 0.001 0.000 0.230 7 R C 1.805 178.007 176.300 -0.162 0.000 1.121 7 R CA 1.136 57.120 56.100 -0.193 0.000 0.997 7 R CB -1.438 28.849 30.300 -0.022 0.000 0.867 7 R HN 0.168 nan 8.270 nan 0.000 0.465 8 L N 1.564 122.674 121.223 -0.189 0.000 2.858 8 L HA 0.091 4.432 4.340 0.001 0.000 0.243 8 L C 0.802 177.515 176.870 -0.263 0.000 1.416 8 L CA 0.026 54.753 54.840 -0.189 0.000 1.182 8 L CB -0.787 41.123 42.059 -0.248 0.000 1.564 8 L HN 0.529 nan 8.230 nan 0.000 0.436 9 H N -0.706 118.367 119.070 0.004 0.000 2.423 9 H HA -0.200 4.357 4.556 0.001 0.000 0.297 9 H C 2.071 177.373 175.328 -0.044 0.000 1.075 9 H CA 1.880 57.919 56.048 -0.015 0.000 1.342 9 H CB -0.002 29.785 29.762 0.041 0.000 1.395 9 H HN 0.615 nan 8.280 nan 0.000 0.530 10 Y N 0.644 120.985 120.300 0.069 0.000 2.403 10 Y HA -0.202 4.348 4.550 0.001 0.000 0.291 10 Y C 2.317 178.200 175.900 -0.029 0.000 1.143 10 Y CA 0.846 58.953 58.100 0.012 0.000 1.257 10 Y CB -0.398 38.066 38.460 0.008 0.000 0.984 10 Y HN 0.096 nan 8.280 nan 0.000 0.550 11 Q N 1.282 120.601 119.800 -0.802 0.000 2.030 11 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 11 Q C 2.074 177.888 176.000 -0.309 0.000 0.986 11 Q CA 2.845 58.298 55.803 -0.584 0.000 0.843 11 Q CB -0.571 27.867 28.738 -0.501 0.000 0.904 11 Q HN 0.449 nan 8.270 nan 0.000 0.420 12 V N -0.352 119.409 119.914 -0.255 0.000 2.379 12 V HA -0.043 4.077 4.120 0.001 0.000 0.243 12 V C 2.166 178.039 176.094 -0.368 0.000 1.035 12 V CA 1.586 63.688 62.300 -0.330 0.000 1.035 12 V CB -1.025 30.679 31.823 -0.199 0.000 0.673 12 V HN 0.626 nan 8.190 nan 0.000 0.457 13 G N -0.961 107.736 108.800 -0.171 0.000 2.469 13 G HA2 -0.378 3.583 3.960 0.001 0.000 0.219 13 G HA3 -0.378 3.583 3.960 0.001 0.000 0.219 13 G C 1.527 176.363 174.900 -0.108 0.000 1.150 13 G CA 1.250 46.287 45.100 -0.105 0.000 0.763 13 G HN 0.535 nan 8.290 nan 0.000 0.561 14 Q N -0.603 119.152 119.800 -0.075 0.000 2.172 14 Q HA -0.004 4.337 4.340 0.001 0.000 0.200 14 Q C 2.733 178.670 176.000 -0.104 0.000 0.964 14 Q CA 0.440 56.217 55.803 -0.045 0.000 0.855 14 Q CB -0.027 28.727 28.738 0.027 0.000 0.918 14 Q HN 0.179 nan 8.270 nan 0.000 0.444 15 R N 0.123 120.505 120.500 -0.196 0.000 2.073 15 R HA -0.089 4.251 4.340 0.001 0.000 0.234 15 R C 2.110 178.277 176.300 -0.221 0.000 1.134 15 R CA 1.437 57.404 56.100 -0.223 0.000 0.952 15 R CB -0.957 29.137 30.300 -0.343 0.000 0.850 15 R HN 0.399 nan 8.270 nan 0.000 0.433 16 A N 1.023 123.629 122.820 -0.356 0.000 1.902 16 A HA -0.163 4.158 4.320 0.001 0.000 0.217 16 A C 2.183 179.714 177.584 -0.088 0.000 1.181 16 A CA 1.213 53.140 52.037 -0.183 0.000 0.623 16 A CB -0.579 18.306 19.000 -0.192 0.000 0.818 16 A HN 0.243 nan 8.150 nan 0.000 0.443 17 L N 0.335 121.503 121.223 -0.092 0.000 1.955 17 L HA -0.159 4.181 4.340 0.001 0.000 0.213 17 L C 2.327 179.174 176.870 -0.038 0.000 1.072 17 L CA 2.093 56.898 54.840 -0.058 0.000 0.755 17 L CB -0.631 41.408 42.059 -0.034 0.000 0.888 17 L HN 0.471 nan 8.230 nan 0.000 0.432 18 I N -0.763 119.788 120.570 -0.031 0.000 2.091 18 I HA -0.393 3.778 4.170 0.001 0.000 0.239 18 I C 2.605 178.718 176.117 -0.007 0.000 1.061 18 I CA 1.771 63.063 61.300 -0.014 0.000 1.317 18 I CB -0.708 37.286 38.000 -0.011 0.000 1.031 18 I HN 0.430 nan 8.210 nan 0.000 0.401 19 Q N 0.645 120.443 119.800 -0.003 0.000 2.133 19 Q HA -0.274 4.066 4.340 0.001 0.000 0.208 19 Q C 2.459 178.463 176.000 0.007 0.000 0.991 19 Q CA 2.084 57.898 55.803 0.019 0.000 0.867 19 Q CB -0.373 28.398 28.738 0.054 0.000 0.911 19 Q HN 0.646 nan 8.270 nan 0.000 0.417 20 A N 0.748 123.561 122.820 -0.012 0.000 1.877 20 A HA -0.204 4.117 4.320 0.001 0.000 0.216 20 A C 2.068 179.640 177.584 -0.019 0.000 1.186 20 A CA 1.580 53.601 52.037 -0.026 0.000 0.620 20 A CB -0.558 18.406 19.000 -0.059 0.000 0.822 20 A HN 0.309 nan 8.150 nan 0.000 0.443 21 M N -0.685 118.906 119.600 -0.016 0.000 2.149 21 M HA -0.215 4.266 4.480 0.001 0.000 0.261 21 M C 2.377 178.678 176.300 0.001 0.000 1.064 21 M CA 1.413 56.709 55.300 -0.006 0.000 1.102 21 M CB -0.429 32.169 32.600 -0.002 0.000 1.369 21 M HN 0.426 nan 8.290 nan 0.000 0.408 22 Q N 0.272 120.075 119.800 0.004 0.000 2.062 22 Q HA 0.010 4.350 4.340 0.001 0.000 0.196 22 Q C 2.073 178.080 176.000 0.012 0.000 0.967 22 Q CA 1.417 57.227 55.803 0.011 0.000 0.832 22 Q CB -0.487 28.261 28.738 0.016 0.000 0.899 22 Q HN 0.584 nan 8.270 nan 0.000 0.442 23 I N 1.678 122.254 120.570 0.010 0.000 2.226 23 I HA -0.225 3.946 4.170 0.001 0.000 0.245 23 I C 2.151 178.270 176.117 0.004 0.000 1.100 23 I CA 1.505 62.811 61.300 0.009 0.000 1.374 23 I CB -0.378 37.624 38.000 0.004 0.000 1.057 23 I HN 0.142 nan 8.210 nan 0.000 0.413 24 S N 0.548 116.249 115.700 0.001 0.000 2.607 24 S HA 0.179 4.650 4.470 0.001 0.000 0.224 24 S C 1.608 176.211 174.600 0.005 0.000 0.969 24 S CA 0.433 58.634 58.200 0.001 0.000 0.927 24 S CB 0.082 63.281 63.200 -0.003 0.000 0.772 24 S HN 0.388 nan 8.310 nan 0.000 0.533 25 A N 0.804 123.628 122.820 0.006 0.000 2.288 25 A HA 0.521 4.842 4.320 0.001 0.000 0.216 25 A C 0.842 178.431 177.584 0.009 0.000 1.199 25 A CA -0.383 51.659 52.037 0.008 0.000 0.891 25 A CB -0.276 18.729 19.000 0.009 0.000 0.923 25 A HN 0.534 nan 8.150 nan 0.000 0.500 26 M N 1.007 120.613 119.600 0.010 0.000 2.269 26 M HA 0.096 4.577 4.480 0.001 0.000 0.350 26 M C -1.657 174.649 176.300 0.009 0.000 1.429 26 M CA -1.191 54.116 55.300 0.011 0.000 1.063 26 M CB 0.595 33.203 32.600 0.013 0.000 1.841 26 M HN -0.022 nan 8.290 nan 0.000 0.455 27 P HA -0.138 nan 4.420 nan 0.000 0.217 27 P C 1.297 178.602 177.300 0.007 0.000 1.150 27 P CA 1.860 64.965 63.100 0.008 0.000 0.832 27 P CB -0.061 31.644 31.700 0.008 0.000 0.787 28 E N -0.242 119.963 120.200 0.008 0.000 2.118 28 E HA -0.196 4.154 4.350 0.001 0.000 0.195 28 E C 1.926 178.528 176.600 0.005 0.000 0.992 28 E CA 1.458 57.862 56.400 0.007 0.000 0.804 28 E CB -1.590 28.115 29.700 0.009 0.000 0.741 28 E HN 0.124 nan 8.360 nan 0.000 0.458 29 L N -0.021 121.204 121.223 0.005 0.000 2.095 29 L HA 0.020 4.360 4.340 0.001 0.000 0.204 29 L C 2.672 179.544 176.870 0.003 0.000 1.080 29 L CA 1.150 55.992 54.840 0.002 0.000 0.759 29 L CB -0.068 41.992 42.059 0.002 0.000 0.914 29 L HN 0.253 nan 8.230 nan 0.000 0.439 30 V N -0.238 119.679 119.914 0.005 0.000 2.287 30 V HA -0.293 3.828 4.120 0.001 0.000 0.248 30 V C 2.619 178.715 176.094 0.005 0.000 1.053 30 V CA 1.888 64.192 62.300 0.005 0.000 1.027 30 V CB -0.578 31.248 31.823 0.006 0.000 0.646 30 V HN 0.463 nan 8.190 nan 0.000 0.447 31 E N 0.071 120.274 120.200 0.005 0.000 2.051 31 E HA -0.211 4.140 4.350 0.001 0.000 0.192 31 E C 2.380 178.981 176.600 0.003 0.000 0.991 31 E CA 1.571 57.973 56.400 0.004 0.000 0.799 31 E CB -0.378 29.325 29.700 0.004 0.000 0.748 31 E HN 0.576 nan 8.360 nan 0.000 0.449 32 A N 0.966 123.788 122.820 0.002 0.000 1.933 32 A HA -0.128 4.192 4.320 0.001 0.000 0.218 32 A C 2.558 180.143 177.584 0.001 0.000 1.175 32 A CA 1.295 53.333 52.037 0.001 0.000 0.628 32 A CB -0.605 18.395 19.000 -0.001 0.000 0.814 32 A HN 0.127 nan 8.150 nan 0.000 0.444 33 V N -0.102 119.813 119.914 0.002 0.000 2.427 33 V HA -0.296 3.825 4.120 0.001 0.000 0.248 33 V C 2.599 178.695 176.094 0.003 0.000 1.051 33 V CA 2.199 64.500 62.300 0.003 0.000 1.048 33 V CB -0.846 30.980 31.823 0.004 0.000 0.666 33 V HN 0.643 nan 8.190 nan 0.000 0.456 34 Q N -0.092 119.710 119.800 0.004 0.000 2.083 34 Q HA -0.134 4.207 4.340 0.001 0.000 0.198 34 Q C 1.908 177.910 176.000 0.003 0.000 0.969 34 Q CA 1.157 56.962 55.803 0.004 0.000 0.838 34 Q CB -0.115 28.625 28.738 0.004 0.000 0.900 34 Q HN 0.570 nan 8.270 nan 0.000 0.436 35 K N 0.241 120.643 120.400 0.002 0.000 2.458 35 K HA 0.120 4.441 4.320 0.001 0.000 0.194 35 K C -0.261 176.339 176.600 0.001 0.000 1.024 35 K CA -0.116 56.172 56.287 0.002 0.000 1.108 35 K CB 0.485 32.986 32.500 0.002 0.000 0.846 35 K HN 0.041 nan 8.250 nan 0.000 0.518 36 R N 1.337 121.837 120.500 0.001 0.000 3.525 36 R HA -0.159 4.182 4.340 0.001 0.000 0.276 36 R C -0.684 175.615 176.300 -0.001 0.000 1.116 36 R CA 0.605 56.706 56.100 0.000 0.000 0.745 36 R CB -2.186 28.114 30.300 0.001 0.000 1.185 36 R HN 0.305 nan 8.270 nan 0.000 0.454 37 D N 0.905 121.304 120.400 -0.001 0.000 2.713 37 D HA 0.115 4.756 4.640 0.001 0.000 0.229 37 D C 1.215 177.513 176.300 -0.004 0.000 1.136 37 D CA -0.285 53.714 54.000 -0.002 0.000 1.010 37 D CB 0.154 40.954 40.800 -0.001 0.000 1.084 37 D HN 0.074 nan 8.370 nan 0.000 0.495 38 L N 1.349 122.570 121.223 -0.004 0.000 2.189 38 L HA -0.159 4.181 4.340 0.001 0.000 0.214 38 L C 2.382 179.247 176.870 -0.008 0.000 1.097 38 L CA 1.386 56.223 54.840 -0.006 0.000 0.764 38 L CB -0.680 41.376 42.059 -0.006 0.000 0.900 38 L HN 0.309 nan 8.230 nan 0.000 0.436 39 A N -0.597 122.219 122.820 -0.007 0.000 1.855 39 A HA -0.213 4.107 4.320 0.001 0.000 0.215 39 A C 2.479 180.057 177.584 -0.010 0.000 1.191 39 A CA 1.584 53.616 52.037 -0.008 0.000 0.613 39 A CB -0.440 18.556 19.000 -0.006 0.000 0.829 39 A HN 0.304 nan 8.150 nan 0.000 0.442 40 R N 0.315 120.810 120.500 -0.007 0.000 2.081 40 R HA -0.029 4.311 4.340 0.001 0.000 0.235 40 R C 1.767 178.061 176.300 -0.011 0.000 1.131 40 R CA 1.769 57.865 56.100 -0.007 0.000 0.960 40 R CB -0.770 29.528 30.300 -0.004 0.000 0.856 40 R HN 0.593 nan 8.270 nan 0.000 0.436 41 I N 0.440 121.004 120.570 -0.010 0.000 2.226 41 I HA -0.289 3.881 4.170 0.001 0.000 0.245 41 I C 2.429 178.533 176.117 -0.021 0.000 1.100 41 I CA 1.563 62.855 61.300 -0.013 0.000 1.374 41 I CB -0.406 37.588 38.000 -0.009 0.000 1.057 41 I HN 0.233 nan 8.210 nan 0.000 0.413 42 K N 1.474 121.862 120.400 -0.021 0.000 2.147 42 K HA -0.142 4.178 4.320 0.001 0.000 0.205 42 K C 1.930 178.507 176.600 -0.038 0.000 1.049 42 K CA 1.472 57.742 56.287 -0.028 0.000 0.936 42 K CB -0.036 32.451 32.500 -0.022 0.000 0.722 42 K HN 0.330 nan 8.250 nan 0.000 0.446 43 A N 0.213 123.014 122.820 -0.031 0.000 2.251 43 A HA 0.151 4.472 4.320 0.001 0.000 0.209 43 A C 1.353 178.912 177.584 -0.041 0.000 1.187 43 A CA 0.198 52.214 52.037 -0.035 0.000 0.823 43 A CB 0.097 19.085 19.000 -0.020 0.000 0.846 43 A HN 0.285 nan 8.150 nan 0.000 0.486 44 L N -0.660 120.538 121.223 -0.040 0.000 2.808 44 L HA 0.288 4.628 4.340 0.001 0.000 0.246 44 L C 0.905 177.740 176.870 -0.059 0.000 1.153 44 L CA -0.098 54.720 54.840 -0.038 0.000 0.956 44 L CB 0.505 42.554 42.059 -0.018 0.000 1.270 44 L HN 0.263 nan 8.230 nan 0.000 0.528 45 I N -1.683 118.838 120.570 -0.082 0.000 4.578 45 I HA 0.041 4.212 4.170 0.001 0.000 0.312 45 I C 1.573 177.597 176.117 -0.154 0.000 1.224 45 I CA 0.406 61.647 61.300 -0.098 0.000 1.318 45 I CB -0.340 37.625 38.000 -0.058 0.000 1.388 45 I HN 0.018 nan 8.210 nan 0.000 0.461 46 D N 2.471 122.786 120.400 -0.141 0.000 2.133 46 D HA -0.165 4.475 4.640 0.001 0.000 0.192 46 D C -0.569 175.557 176.300 -0.290 0.000 1.001 46 D CA 1.911 55.814 54.000 -0.161 0.000 0.844 46 D CB -1.415 39.318 40.800 -0.113 0.000 0.944 46 D HN 0.231 nan 8.370 nan 0.000 0.447 47 P HA -0.111 nan 4.420 nan 0.000 0.215 47 P C 1.742 178.185 177.300 -1.428 0.000 1.157 47 P CA 1.134 63.673 63.100 -0.935 0.000 0.868 47 P CB -0.119 31.081 31.700 -0.833 0.000 0.788 48 M N -1.483 117.622 119.600 -0.825 0.000 2.195 48 M HA -0.235 4.246 4.480 0.001 0.000 0.260 48 M C 2.562 178.730 176.300 -0.219 0.000 1.066 48 M CA 2.403 57.460 55.300 -0.404 0.000 1.089 48 M CB -0.893 31.620 32.600 -0.144 0.000 1.377 48 M HN -0.127 nan 8.290 nan 0.000 0.411 49 R N 0.481 120.841 120.500 -0.233 0.000 2.082 49 R HA -0.118 4.222 4.340 0.001 0.000 0.234 49 R C 2.037 178.293 176.300 -0.073 0.000 1.136 49 R CA 2.432 58.455 56.100 -0.129 0.000 0.935 49 R CB -1.870 28.363 30.300 -0.111 0.000 0.842 49 R HN 0.467 nan 8.270 nan 0.000 0.430 50 S N 0.047 115.703 115.700 -0.073 0.000 2.402 50 S HA -0.003 4.468 4.470 0.001 0.000 0.229 50 S C 1.879 176.610 174.600 0.218 0.000 1.021 50 S CA 1.028 59.260 58.200 0.054 0.000 0.974 50 S CB -0.327 62.917 63.200 0.073 0.000 0.800 50 S HN 0.458 nan 8.310 nan 0.000 0.484 51 F N 2.801 122.742 119.950 -0.017 0.000 2.010 51 F HA -0.038 4.489 4.527 0.001 0.000 0.296 51 F C 1.960 177.755 175.800 -0.009 0.000 1.146 51 F CA 0.361 58.355 58.000 -0.010 0.000 1.181 51 F CB -1.644 37.352 39.000 -0.006 0.000 0.965 51 F HN 0.147 nan 8.300 nan 0.000 0.480 52 S N -0.301 115.524 115.700 0.208 0.000 2.617 52 S HA 0.404 4.875 4.470 0.001 0.000 0.269 52 S C 0.334 174.952 174.600 0.031 0.000 1.292 52 S CA -0.086 58.181 58.200 0.111 0.000 1.010 52 S CB 0.805 64.064 63.200 0.099 0.000 0.944 52 S HN 0.375 nan 8.310 nan 0.000 0.536 53 D N -0.104 120.321 120.400 0.041 0.000 2.676 53 D HA 0.552 5.192 4.640 0.001 0.000 0.239 53 D C 0.399 176.496 176.300 -0.337 0.000 1.213 53 D CA 0.037 54.022 54.000 -0.026 0.000 0.835 53 D CB -0.685 nan 40.800 nan 0.000 1.009 53 D HN 1.001 nan 8.370 nan 0.000 0.479 54 A N -0.166 122.348 122.820 -0.511 0.000 2.289 54 A HA 0.533 4.853 4.320 0.001 0.000 0.298 54 A C 1.866 179.116 177.584 -0.557 0.000 1.208 54 A CA -0.002 51.413 52.037 -1.038 0.000 0.845 54 A CB 0.556 19.162 19.000 -0.656 0.000 1.125 54 A HN 0.203 nan 8.150 nan 0.000 0.517 55 T N 1.417 115.649 114.554 -0.537 0.000 2.665 55 T HA -0.057 4.294 4.350 0.001 0.000 0.268 55 T C 0.427 175.114 174.700 -0.022 0.000 1.035 55 T CA 2.561 64.557 62.100 -0.173 0.000 1.151 55 T CB -0.591 68.263 68.868 -0.024 0.000 0.862 55 T HN 0.879 nan 8.240 nan 0.000 0.438 56 Y N -1.395 118.803 120.300 -0.170 0.000 2.670 56 Y HA 0.732 5.282 4.550 0.000 0.000 0.334 56 Y C -1.657 174.186 175.900 -0.094 0.000 1.185 56 Y CA -2.125 55.909 58.100 -0.109 0.000 1.053 56 Y CB 1.133 39.551 38.460 -0.070 0.000 1.298 56 Y HN -0.090 nan 8.280 nan 0.000 0.459 57 I N 1.445 122.063 120.570 0.080 0.000 2.686 57 I HA 0.604 4.774 4.170 0.001 0.000 0.295 57 I C -1.217 174.975 176.117 0.125 0.000 1.114 57 I CA -0.839 60.468 61.300 0.012 0.000 1.038 57 I CB 2.858 40.835 38.000 -0.039 0.000 1.238 57 I HN 0.793 nan 8.210 nan 0.000 0.420 58 T N 3.929 118.544 114.554 0.101 0.000 2.971 58 T HA 0.460 4.810 4.350 0.001 0.000 0.304 58 T C -0.738 173.988 174.700 0.044 0.000 1.038 58 T CA -0.478 61.678 62.100 0.094 0.000 1.007 58 T CB 2.331 71.287 68.868 0.147 0.000 1.055 58 T HN 0.169 nan 8.240 nan 0.000 0.451 59 V N 2.367 122.297 119.914 0.027 0.000 2.435 59 V HA 0.863 4.983 4.120 0.001 0.000 0.290 59 V C 0.648 176.752 176.094 0.016 0.000 1.030 59 V CA -0.371 61.938 62.300 0.015 0.000 0.881 59 V CB 1.649 33.475 31.823 0.006 0.000 0.983 59 V HN 1.071 nan 8.190 nan 0.000 0.445 60 G N 1.916 110.725 108.800 0.015 0.000 2.569 60 G HA2 0.693 4.654 3.960 0.001 0.000 0.300 60 G HA3 0.693 4.654 3.960 0.001 0.000 0.300 60 G C -0.860 174.048 174.900 0.013 0.000 1.269 60 G CA 0.143 45.252 45.100 0.016 0.000 0.959 60 G HN 0.827 nan 8.290 nan 0.000 0.478 61 D N -0.956 119.452 120.400 0.013 0.000 2.432 61 D HA 0.636 5.276 4.640 0.001 0.000 0.258 61 D C 1.585 177.894 176.300 0.015 0.000 1.146 61 D CA 0.308 54.315 54.000 0.012 0.000 1.015 61 D CB 1.153 41.959 40.800 0.009 0.000 1.107 61 D HN 0.893 nan 8.370 nan 0.000 0.529 62 A N -0.537 122.291 122.820 0.014 0.000 2.024 62 A HA 0.031 4.352 4.320 0.001 0.000 0.220 62 A C 2.233 179.827 177.584 0.017 0.000 1.164 62 A CA 2.590 54.637 52.037 0.017 0.000 0.643 62 A CB -0.465 18.543 19.000 0.014 0.000 0.806 62 A HN 0.470 nan 8.150 nan 0.000 0.451 63 S N -2.430 113.279 115.700 0.014 0.000 2.458 63 S HA 0.362 4.832 4.470 0.001 0.000 0.223 63 S C 1.444 176.053 174.600 0.016 0.000 1.019 63 S CA 0.896 59.105 58.200 0.014 0.000 0.937 63 S CB 0.360 63.566 63.200 0.010 0.000 0.788 63 S HN 1.568 nan 8.310 nan 0.000 0.511 64 G N 0.008 108.818 108.800 0.016 0.000 2.205 64 G HA2 -0.069 3.891 3.960 0.001 0.000 0.180 64 G HA3 -0.069 3.891 3.960 0.001 0.000 0.180 64 G C 0.120 175.027 174.900 0.012 0.000 1.004 64 G CA 0.041 45.152 45.100 0.018 0.000 0.670 64 G HN 0.809 nan 8.290 nan 0.000 0.496 65 Q N -0.379 119.427 119.800 0.009 0.000 2.469 65 Q HA 0.647 4.988 4.340 0.001 0.000 0.279 65 Q C 0.913 176.916 176.000 0.005 0.000 1.097 65 Q CA 1.660 57.467 55.803 0.006 0.000 0.951 65 Q CB -0.293 28.448 28.738 0.004 0.000 1.297 65 Q HN 2.151 nan 8.270 nan 0.000 0.465 66 R N 1.547 122.048 120.500 0.001 0.000 4.048 66 R HA 0.530 4.871 4.340 0.001 0.000 0.290 66 R C 0.510 176.809 176.300 -0.001 0.000 1.519 66 R CA 0.333 56.433 56.100 -0.000 0.000 1.446 66 R CB -1.286 29.011 30.300 -0.006 0.000 1.455 66 R HN 0.931 nan 8.270 nan 0.000 0.706 91 A N -0.272 122.579 122.820 0.052 0.000 3.201 91 A HA -0.235 4.085 4.320 0.001 0.000 0.260 91 A C -0.316 177.299 177.584 0.052 0.000 1.222 91 A CA 1.612 53.674 52.037 0.042 0.000 1.124 91 A CB -1.848 17.169 19.000 0.029 0.000 1.155 91 A HN 0.395 nan 8.150 nan 0.000 0.924 92 K N 0.100 120.548 120.400 0.080 0.000 2.422 92 K HA 0.647 4.968 4.320 0.001 0.000 0.251 92 K C -0.614 176.091 176.600 0.175 0.000 0.933 92 K CA -0.309 56.039 56.287 0.101 0.000 0.798 92 K CB 2.070 34.619 32.500 0.082 0.000 1.238 92 K HN 0.207 nan 8.250 nan 0.000 0.428 93 S N 1.477 117.263 115.700 0.143 0.000 2.578 93 S HA 0.637 5.108 4.470 0.001 0.000 0.283 93 S C -1.009 173.722 174.600 0.218 0.000 1.195 93 S CA -0.708 57.564 58.200 0.120 0.000 1.050 93 S CB 0.397 63.616 63.200 0.032 0.000 1.012 93 S HN 0.610 nan 8.310 nan 0.000 0.511 94 Y N -1.641 118.664 120.300 0.008 0.000 2.871 94 Y HA 0.769 5.319 4.550 0.001 0.000 0.331 94 Y C -1.705 174.200 175.900 0.007 0.000 1.378 94 Y CA -1.401 56.703 58.100 0.007 0.000 1.079 94 Y CB 0.404 38.869 38.460 0.008 0.000 1.441 94 Y HN 0.315 nan 8.280 nan 0.000 0.446 95 V N 1.779 121.781 119.914 0.148 0.000 2.495 95 V HA 0.616 4.736 4.120 0.001 0.000 0.298 95 V C -0.443 175.745 176.094 0.156 0.000 1.031 95 V CA -0.497 61.828 62.300 0.042 0.000 0.871 95 V CB 1.545 33.391 31.823 0.038 0.000 0.988 95 V HN 0.852 nan 8.190 nan 0.000 0.432 96 S N 3.898 119.643 115.700 0.075 0.000 2.525 96 S HA 0.757 5.228 4.470 0.001 0.000 0.290 96 S C -0.906 173.735 174.600 0.067 0.000 1.152 96 S CA -0.458 57.818 58.200 0.127 0.000 1.072 96 S CB 1.479 64.757 63.200 0.129 0.000 1.027 96 S HN 0.506 nan 8.310 nan 0.000 0.500 97 V N 5.847 125.795 119.914 0.057 0.000 2.419 97 V HA 0.499 4.619 4.120 0.001 0.000 0.287 97 V C -0.481 175.623 176.094 0.016 0.000 1.017 97 V CA -0.687 61.620 62.300 0.012 0.000 0.844 97 V CB 1.271 33.078 31.823 -0.027 0.000 1.011 97 V HN 0.857 nan 8.190 nan 0.000 0.429 98 R N 3.077 123.590 120.500 0.023 0.000 2.310 98 R HA 0.725 5.065 4.340 0.001 0.000 0.324 98 R C -0.070 176.238 176.300 0.012 0.000 0.955 98 R CA -0.378 55.737 56.100 0.024 0.000 0.830 98 R CB 1.591 31.916 30.300 0.041 0.000 1.154 98 R HN 0.671 nan 8.270 nan 0.000 0.458 99 K N 1.121 121.524 120.400 0.005 0.000 2.182 99 K HA 0.777 5.098 4.320 0.001 0.000 0.262 99 K C -0.012 176.595 176.600 0.011 0.000 0.957 99 K CA -0.328 55.961 56.287 0.003 0.000 0.842 99 K CB 1.787 34.285 32.500 -0.004 0.000 1.099 99 K HN 0.860 nan 8.250 nan 0.000 0.438 100 G N -0.668 108.141 108.800 0.015 0.000 2.350 100 G HA2 0.588 4.548 3.960 0.001 0.000 0.274 100 G HA3 0.588 4.548 3.960 0.001 0.000 0.274 100 G C 0.086 174.995 174.900 0.016 0.000 1.621 100 G CA 0.362 45.471 45.100 0.015 0.000 0.935 100 G HN 2.283 nan 8.290 nan 0.000 0.694 101 S N -0.593 115.116 115.700 0.016 0.000 3.098 101 S HA 0.490 4.960 4.470 0.001 0.000 0.805 101 S C 1.811 176.422 174.600 0.019 0.000 0.883 101 S CA 1.090 59.299 58.200 0.015 0.000 1.384 101 S CB -1.764 61.442 63.200 0.010 0.000 1.040 101 S HN 2.856 nan 8.310 nan 0.000 0.525 102 L N 0.279 121.514 121.223 0.021 0.000 3.601 102 L HA 0.438 4.778 4.340 0.001 0.000 0.469 102 L C 1.534 178.424 176.870 0.034 0.000 1.294 102 L CA 1.870 56.725 54.840 0.025 0.000 0.829 102 L CB -2.776 39.296 42.059 0.021 0.000 1.628 102 L HN 3.196 nan 8.230 nan 0.000 0.868 103 G N -1.526 107.296 108.800 0.037 0.000 2.542 103 G HA2 0.439 4.400 3.960 0.001 0.000 0.235 103 G HA3 0.439 4.400 3.960 0.001 0.000 0.235 103 G C 0.329 175.255 174.900 0.043 0.000 1.286 103 G CA 0.825 45.954 45.100 0.049 0.000 0.904 103 G HN 3.158 nan 8.290 nan 0.000 0.577 104 S N -1.806 113.922 115.700 0.047 0.000 2.570 104 S HA 0.776 5.247 4.470 0.001 0.000 0.286 104 S C -0.472 174.155 174.600 0.045 0.000 1.099 104 S CA 0.512 58.727 58.200 0.025 0.000 0.913 104 S CB 2.067 65.251 63.200 -0.028 0.000 1.085 104 S HN 2.049 nan 8.310 nan 0.000 0.480 105 S N 1.616 117.347 115.700 0.052 0.000 2.438 105 S HA 0.538 5.009 4.470 0.001 0.000 0.316 105 S C -0.775 173.870 174.600 0.076 0.000 1.084 105 S CA -0.840 57.418 58.200 0.096 0.000 1.107 105 S CB -0.431 62.856 63.200 0.145 0.000 0.981 105 S HN 0.639 nan 8.310 nan 0.000 0.466 106 L N 6.952 128.224 121.223 0.081 0.000 2.255 106 L HA 0.567 4.907 4.340 0.001 0.000 0.289 106 L C 0.420 177.325 176.870 0.057 0.000 1.046 106 L CA -0.526 54.342 54.840 0.047 0.000 0.816 106 L CB 0.692 42.762 42.059 0.019 0.000 1.197 106 L HN 0.634 nan 8.230 nan 0.000 0.427 107 R N 2.337 122.852 120.500 0.025 0.000 2.388 107 R HA 0.565 4.906 4.340 0.001 0.000 0.314 107 R C -0.152 176.106 176.300 -0.071 0.000 0.959 107 R CA -0.584 55.504 56.100 -0.021 0.000 0.851 107 R CB 1.234 31.548 30.300 0.023 0.000 1.168 107 R HN 0.571 nan 8.270 nan 0.000 0.472 108 G N 2.792 111.541 108.800 -0.085 0.000 2.442 108 G HA2 0.245 4.206 3.960 0.001 0.000 0.249 108 G HA3 0.245 4.206 3.960 0.001 0.000 0.249 108 G C -0.721 174.068 174.900 -0.185 0.000 1.263 108 G CA -0.595 44.425 45.100 -0.133 0.000 0.846 108 G HN 0.550 nan 8.290 nan 0.000 0.555 109 K N 0.775 120.989 120.400 -0.310 0.000 2.507 109 K HA 0.522 4.843 4.320 0.001 0.000 0.251 109 K C -1.032 175.411 176.600 -0.263 0.000 0.943 109 K CA -0.568 55.516 56.287 -0.338 0.000 0.794 109 K CB 2.281 34.437 32.500 -0.572 0.000 1.188 109 K HN 0.462 nan 8.250 nan 0.000 0.428 110 S N 2.790 118.414 115.700 -0.126 0.000 2.547 110 S HA 0.610 5.081 4.470 0.001 0.000 0.281 110 S C -2.856 171.732 174.600 -0.020 0.000 1.118 110 S CA -1.652 56.515 58.200 -0.055 0.000 0.947 110 S CB 1.361 64.541 63.200 -0.034 0.000 1.053 110 S HN 0.204 nan 8.310 nan 0.000 0.482 111 P HA 0.400 nan 4.420 nan 0.000 0.276 111 P C -0.931 176.376 177.300 0.013 0.000 1.244 111 P CA -0.400 62.712 63.100 0.019 0.000 0.801 111 P CB 0.365 32.086 31.700 0.035 0.000 1.006 112 I N 2.061 122.639 120.570 0.013 0.000 2.304 112 I HA 0.251 4.422 4.170 0.001 0.000 0.291 112 I C 0.449 176.573 176.117 0.013 0.000 1.018 112 I CA -0.362 60.944 61.300 0.011 0.000 1.260 112 I CB 0.766 38.771 38.000 0.009 0.000 1.390 112 I HN 0.246 nan 8.210 nan 0.000 0.475 113 Q N 3.848 123.655 119.800 0.012 0.000 2.248 113 Q HA 0.503 4.844 4.340 0.001 0.000 0.263 113 Q C 0.013 176.019 176.000 0.010 0.000 1.007 113 Q CA -0.141 55.669 55.803 0.012 0.000 0.877 113 Q CB 1.617 30.363 28.738 0.013 0.000 1.315 113 Q HN 0.742 nan 8.270 nan 0.000 0.454 114 D N -0.231 120.175 120.400 0.010 0.000 2.511 114 D HA 0.592 5.232 4.640 0.001 0.000 0.276 114 D C 0.643 176.948 176.300 0.008 0.000 1.220 114 D CA 0.003 54.008 54.000 0.008 0.000 1.077 114 D CB 0.310 41.115 40.800 0.008 0.000 1.126 114 D HN 0.623 nan 8.370 nan 0.000 0.583 115 A N -1.123 121.701 122.820 0.007 0.000 2.239 115 A HA 0.250 4.570 4.320 0.001 0.000 0.209 115 A C 1.957 179.545 177.584 0.007 0.000 1.171 115 A CA 2.282 54.324 52.037 0.007 0.000 0.768 115 A CB -0.776 18.227 19.000 0.006 0.000 0.790 115 A HN 0.833 nan 8.150 nan 0.000 0.478 116 T N -6.509 108.049 114.554 0.007 0.000 3.010 116 T HA 0.439 4.790 4.350 0.001 0.000 0.257 116 T C 1.361 176.066 174.700 0.008 0.000 1.020 116 T CA 1.037 63.142 62.100 0.007 0.000 0.938 116 T CB 0.444 69.316 68.868 0.007 0.000 1.049 116 T HN 1.517 nan 8.240 nan 0.000 0.522 117 G N 1.886 110.691 108.800 0.010 0.000 2.194 117 G HA2 -0.220 3.740 3.960 0.001 0.000 0.236 117 G HA3 -0.220 3.740 3.960 0.001 0.000 0.236 117 G C 0.032 174.939 174.900 0.013 0.000 0.987 117 G CA -0.175 44.932 45.100 0.011 0.000 0.635 117 G HN 0.618 nan 8.290 nan 0.000 0.520 118 K N 1.015 121.422 120.400 0.011 0.000 2.451 118 K HA 0.325 4.645 4.320 0.001 0.000 0.280 118 K C 0.758 177.366 176.600 0.014 0.000 1.020 118 K CA -0.120 56.174 56.287 0.012 0.000 1.008 118 K CB 1.612 34.118 32.500 0.010 0.000 0.917 118 K HN 0.109 nan 8.250 nan 0.000 0.478 119 V N 6.085 126.009 119.914 0.016 0.000 2.409 119 V HA -0.057 4.064 4.120 0.001 0.000 0.270 119 V C 1.544 177.647 176.094 0.016 0.000 1.019 119 V CA 0.434 62.745 62.300 0.019 0.000 1.066 119 V CB -0.662 31.176 31.823 0.024 0.000 1.021 119 V HN 0.720 nan 8.190 nan 0.000 0.476 120 I N 1.890 122.469 120.570 0.015 0.000 3.941 120 I HA 0.618 4.789 4.170 0.001 0.000 0.321 120 I C 0.825 176.950 176.117 0.013 0.000 1.284 120 I CA 0.559 61.866 61.300 0.012 0.000 1.226 120 I CB 0.530 38.536 38.000 0.010 0.000 1.045 120 I HN 0.599 nan 8.210 nan 0.000 0.420 121 G N 1.391 110.200 108.800 0.014 0.000 2.650 121 G HA2 0.613 4.573 3.960 0.001 0.000 0.310 121 G HA3 0.613 4.573 3.960 0.001 0.000 0.310 121 G C -1.992 172.918 174.900 0.017 0.000 1.270 121 G CA -0.367 44.742 45.100 0.014 0.000 0.810 121 G HN 0.085 nan 8.290 nan 0.000 0.493 122 I N -0.397 120.182 120.570 0.014 0.000 2.715 122 I HA 0.530 4.700 4.170 0.001 0.000 0.288 122 I C -1.334 174.786 176.117 0.005 0.000 1.371 122 I CA -0.493 60.814 61.300 0.012 0.000 1.056 122 I CB 1.822 39.835 38.000 0.022 0.000 1.339 122 I HN 0.460 nan 8.210 nan 0.000 0.425 123 V N 5.993 125.902 119.914 -0.008 0.000 2.472 123 V HA 0.696 4.817 4.120 0.001 0.000 0.290 123 V C 0.005 176.082 176.094 -0.029 0.000 1.037 123 V CA -0.371 61.922 62.300 -0.011 0.000 0.908 123 V CB 1.714 33.529 31.823 -0.014 0.000 0.985 123 V HN 0.755 nan 8.190 nan 0.000 0.454 124 S N 4.120 119.814 115.700 -0.010 0.000 2.389 124 S HA 0.429 4.900 4.470 0.001 0.000 0.201 124 S C -0.788 173.777 174.600 -0.058 0.000 1.422 124 S CA -0.426 57.763 58.200 -0.018 0.000 1.216 124 S CB 0.720 63.951 63.200 0.052 0.000 1.130 124 S HN 0.446 nan 8.310 nan 0.000 0.465 125 V N 4.108 123.956 119.914 -0.111 0.000 2.488 125 V HA 0.575 4.696 4.120 0.001 0.000 0.277 125 V C 1.186 177.080 176.094 -0.334 0.000 1.046 125 V CA -0.084 62.102 62.300 -0.190 0.000 0.986 125 V CB 1.027 32.827 31.823 -0.038 0.000 0.989 125 V HN 0.793 nan 8.190 nan 0.000 0.475 126 G N 3.610 111.877 108.800 -0.888 0.000 2.400 126 G HA2 0.650 4.610 3.960 0.001 0.000 0.333 126 G HA3 0.650 4.610 3.960 0.001 0.000 0.333 126 G C -1.571 173.039 174.900 -0.484 0.000 1.143 126 G CA -0.313 44.160 45.100 -1.045 0.000 0.914 126 G HN 0.517 nan 8.290 nan 0.000 0.480 127 Y N -0.852 119.309 120.300 -0.232 0.000 2.638 127 Y HA 0.643 5.194 4.550 0.000 0.000 0.339 127 Y C 0.303 176.203 175.900 -0.002 0.000 1.084 127 Y CA -0.610 57.437 58.100 -0.089 0.000 1.068 127 Y CB 3.044 41.461 38.460 -0.071 0.000 1.294 127 Y HN 0.563 nan 8.280 nan 0.000 0.480 128 T N 3.259 117.918 114.554 0.175 0.000 2.912 128 T HA 0.521 4.871 4.350 0.001 0.000 0.299 128 T C -1.397 173.381 174.700 0.130 0.000 1.052 128 T CA -0.560 61.617 62.100 0.128 0.000 0.996 128 T CB 1.248 70.170 68.868 0.089 0.000 1.070 128 T HN 0.235 nan 8.240 nan 0.000 0.465 129 I N 3.048 123.691 120.570 0.121 0.000 2.464 129 I HA 0.320 4.491 4.170 0.001 0.000 0.277 129 I C 0.619 176.796 176.117 0.101 0.000 1.040 129 I CA -0.580 60.797 61.300 0.128 0.000 1.153 129 I CB 1.091 39.220 38.000 0.215 0.000 1.274 129 I HN 0.683 nan 8.210 nan 0.000 0.469 130 E N 0.000 120.243 120.200 0.072 0.000 2.725 130 E HA 0.000 4.351 4.350 0.001 0.000 0.291 130 E CA 0.000 56.433 56.400 0.055 0.000 0.976 130 E CB 0.000 29.724 29.700 0.041 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440