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 2qam_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 I N -0.817 119.755 120.570 0.004 0.000 3.913 2 I HA 0.311 4.481 4.170 -0.000 0.000 0.272 2 I C -0.645 175.475 176.117 0.005 0.000 1.075 2 I CA -0.119 61.183 61.300 0.004 0.000 1.359 2 I CB 0.020 38.024 38.000 0.006 0.000 1.939 2 I HN 0.461 nan 8.210 nan 0.000 0.391 3 R N 2.608 123.112 120.500 0.005 0.000 2.502 3 R HA 0.570 4.910 4.340 -0.000 0.000 0.298 3 R C -0.789 175.513 176.300 0.003 0.000 1.018 3 R CA -0.392 55.711 56.100 0.006 0.000 0.899 3 R CB 2.342 32.647 30.300 0.008 0.000 1.181 3 R HN 0.106 nan 8.270 nan 0.000 0.444 4 E N 2.408 122.609 120.200 0.002 0.000 2.349 4 E HA 0.006 4.356 4.350 -0.000 0.000 0.265 4 E C 0.721 177.319 176.600 -0.003 0.000 1.064 4 E CA -0.076 56.324 56.400 -0.001 0.000 0.886 4 E CB 1.209 30.908 29.700 -0.002 0.000 1.036 4 E HN 0.707 nan 8.360 nan 0.000 0.413 5 E N 3.066 123.261 120.200 -0.007 0.000 2.268 5 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 5 E C 1.346 177.938 176.600 -0.013 0.000 0.995 5 E CA 0.315 56.708 56.400 -0.013 0.000 0.836 5 E CB 0.075 29.764 29.700 -0.019 0.000 0.763 5 E HN 0.218 nan 8.360 nan 0.000 0.491 6 R N 0.574 121.069 120.500 -0.009 0.000 2.159 6 R HA -0.047 4.293 4.340 -0.000 0.000 0.237 6 R C 1.916 178.213 176.300 -0.006 0.000 1.131 6 R CA 0.812 56.907 56.100 -0.008 0.000 0.982 6 R CB -0.266 30.031 30.300 -0.005 0.000 0.868 6 R HN 0.364 nan 8.270 nan 0.000 0.453 7 L N 0.246 121.467 121.223 -0.003 0.000 2.638 7 L HA 0.172 4.512 4.340 -0.000 0.000 0.232 7 L C 0.741 177.612 176.870 0.002 0.000 1.099 7 L CA 0.334 55.175 54.840 0.001 0.000 0.883 7 L CB 0.020 42.081 42.059 0.004 0.000 1.136 7 L HN 0.074 nan 8.230 nan 0.000 0.492 8 L N 2.758 123.979 121.223 -0.004 0.000 2.994 8 L HA -0.011 4.329 4.340 -0.000 0.000 0.256 8 L C 1.118 177.981 176.870 -0.012 0.000 1.315 8 L CA 0.302 55.139 54.840 -0.005 0.000 1.143 8 L CB -0.332 41.719 42.059 -0.012 0.000 1.530 8 L HN 0.241 nan 8.230 nan 0.000 0.422 9 K N -1.305 119.093 120.400 -0.004 0.000 2.832 9 K HA 0.163 4.482 4.320 -0.000 0.000 0.211 9 K C 0.782 177.390 176.600 0.014 0.000 1.112 9 K CA -0.113 56.171 56.287 -0.005 0.000 1.108 9 K CB 0.415 32.911 32.500 -0.006 0.000 0.899 9 K HN 0.062 nan 8.250 nan 0.000 0.464 10 V N 0.782 120.711 119.914 0.025 0.000 2.239 10 V HA -0.118 4.002 4.120 -0.000 0.000 0.242 10 V C 1.166 177.298 176.094 0.064 0.000 1.038 10 V CA 0.838 63.165 62.300 0.045 0.000 1.002 10 V CB -0.376 31.478 31.823 0.051 0.000 0.641 10 V HN 0.427 nan 8.190 nan 0.000 0.449 11 L N 2.001 123.273 121.223 0.083 0.000 2.745 11 L HA 0.021 4.361 4.340 -0.000 0.000 0.273 11 L C 1.438 178.365 176.870 0.096 0.000 1.156 11 L CA 1.076 55.991 54.840 0.124 0.000 0.982 11 L CB -1.363 40.825 42.059 0.216 0.000 1.295 11 L HN 0.358 nan 8.230 nan 0.000 0.483 12 R N 2.200 122.752 120.500 0.087 0.000 2.206 12 R HA 0.441 4.781 4.340 -0.000 0.000 0.198 12 R C 0.263 176.596 176.300 0.056 0.000 0.986 12 R CA 0.773 56.909 56.100 0.059 0.000 1.029 12 R CB 0.658 30.985 30.300 0.046 0.000 0.966 12 R HN 0.784 nan 8.270 nan 0.000 0.487 13 A N 1.238 124.101 122.820 0.072 0.000 2.586 13 A HA 0.354 4.674 4.320 -0.000 0.000 0.296 13 A C -2.866 174.758 177.584 0.067 0.000 1.040 13 A CA -1.202 50.870 52.037 0.057 0.000 0.701 13 A CB 1.490 20.495 19.000 0.008 0.000 1.277 13 A HN -0.152 nan 8.150 nan 0.000 0.413 14 P HA 0.224 nan 4.420 nan 0.000 0.286 14 P C 0.078 177.414 177.300 0.061 0.000 1.269 14 P CA 0.279 63.403 63.100 0.039 0.000 0.787 14 P CB 1.116 32.819 31.700 0.005 0.000 0.920 15 H N 4.019 123.068 119.070 -0.035 0.000 2.299 15 H HA -0.078 4.478 4.556 -0.000 0.000 0.302 15 H C 0.649 175.953 175.328 -0.040 0.000 1.078 15 H CA 1.226 57.255 56.048 -0.030 0.000 1.323 15 H CB -0.817 28.956 29.762 0.018 0.000 1.381 15 H HN 0.088 nan 8.280 nan 0.000 0.498 16 V N 1.179 121.072 119.914 -0.036 0.000 5.637 16 V HA -0.253 3.866 4.120 -0.000 0.000 0.246 16 V C -0.347 175.637 176.094 -0.185 0.000 0.678 16 V CA 1.218 63.461 62.300 -0.096 0.000 0.578 16 V CB -2.156 29.621 31.823 -0.076 0.000 0.235 16 V HN 0.443 nan 8.190 nan 0.000 0.609 17 S N 2.190 117.738 115.700 -0.253 0.000 2.647 17 S HA 0.655 5.125 4.470 -0.000 0.000 0.300 17 S C -0.267 174.271 174.600 -0.103 0.000 1.129 17 S CA -0.700 57.337 58.200 -0.273 0.000 1.029 17 S CB 2.169 65.005 63.200 -0.606 0.000 1.007 17 S HN 0.677 nan 8.310 nan 0.000 0.484 18 E N 1.313 121.475 120.200 -0.064 0.000 8.964 18 E HA -0.160 4.190 4.350 -0.000 0.000 0.468 18 E C -0.488 176.110 176.600 -0.003 0.000 1.286 18 E CA 0.281 56.670 56.400 -0.018 0.000 2.235 18 E CB -0.153 29.554 29.700 0.011 0.000 1.018 18 E HN 0.741 nan 8.360 nan 0.000 0.273 19 K N 0.673 121.076 120.400 0.005 0.000 2.942 19 K HA 0.024 4.344 4.320 -0.000 0.000 0.249 19 K C 1.049 177.662 176.600 0.022 0.000 0.911 19 K CA 0.724 57.016 56.287 0.008 0.000 1.100 19 K CB -0.210 32.295 32.500 0.009 0.000 0.952 19 K HN 0.442 nan 8.250 nan 0.000 0.467 20 A N -0.234 122.605 122.820 0.032 0.000 2.008 20 A HA -0.040 4.280 4.320 -0.000 0.000 0.201 20 A C 2.007 179.616 177.584 0.042 0.000 1.794 20 A CA 0.401 52.471 52.037 0.054 0.000 0.952 20 A CB -0.352 18.701 19.000 0.087 0.000 1.147 20 A HN 0.302 nan 8.150 nan 0.000 0.589 21 S N 0.866 116.589 115.700 0.038 0.000 2.370 21 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 21 S C 2.088 176.667 174.600 -0.036 0.000 1.033 21 S CA 2.488 60.683 58.200 -0.009 0.000 1.011 21 S CB -1.460 61.765 63.200 0.040 0.000 0.852 21 S HN 0.905 nan 8.310 nan 0.000 0.457 22 T N 0.621 115.162 114.554 -0.022 0.000 2.770 22 T HA 0.192 4.542 4.350 -0.000 0.000 0.263 22 T C 2.059 176.750 174.700 -0.016 0.000 1.039 22 T CA 1.230 63.314 62.100 -0.027 0.000 1.142 22 T CB -1.040 67.814 68.868 -0.024 0.000 0.868 22 T HN 0.550 nan 8.240 nan 0.000 0.435 23 A N 2.235 125.054 122.820 -0.002 0.000 1.873 23 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 23 A C 2.197 179.787 177.584 0.010 0.000 1.193 23 A CA 1.719 53.761 52.037 0.007 0.000 0.629 23 A CB -0.850 18.161 19.000 0.019 0.000 0.826 23 A HN 0.520 nan 8.150 nan 0.000 0.447 24 M N -0.225 119.385 119.600 0.017 0.000 3.168 24 M HA 0.095 4.575 4.480 -0.000 0.000 0.202 24 M C 0.953 177.247 176.300 -0.010 0.000 1.310 24 M CA 0.729 56.045 55.300 0.026 0.000 1.302 24 M CB -0.370 32.274 32.600 0.073 0.000 1.484 24 M HN 0.635 nan 8.290 nan 0.000 0.434 25 E N -0.339 119.850 120.200 -0.017 0.000 2.926 25 E HA 0.027 4.377 4.350 -0.000 0.000 0.232 25 E C 0.906 177.492 176.600 -0.023 0.000 1.095 25 E CA 0.192 56.572 56.400 -0.034 0.000 1.755 25 E CB 0.538 30.206 29.700 -0.053 0.000 2.411 25 E HN 0.142 nan 8.360 nan 0.000 1.046 26 K N 0.984 121.374 120.400 -0.018 0.000 2.515 26 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 26 K C 1.655 178.251 176.600 -0.007 0.000 1.038 26 K CA 0.766 57.045 56.287 -0.013 0.000 0.967 26 K CB 0.210 32.704 32.500 -0.010 0.000 0.780 26 K HN 0.017 nan 8.250 nan 0.000 0.483 27 S N 0.491 116.189 115.700 -0.003 0.000 2.599 27 S HA 0.029 4.499 4.470 -0.000 0.000 0.236 27 S C -0.032 174.570 174.600 0.003 0.000 1.077 27 S CA -0.002 58.199 58.200 0.002 0.000 0.906 27 S CB 0.128 63.334 63.200 0.009 0.000 0.804 27 S HN 0.528 nan 8.310 nan 0.000 0.497 28 N N -0.086 118.614 118.700 0.000 0.000 4.397 28 N HA 0.126 4.866 4.740 -0.000 0.000 0.215 28 N C -0.769 174.740 175.510 -0.002 0.000 1.272 28 N CA 0.234 53.284 53.050 0.001 0.000 0.813 28 N CB -0.150 38.343 38.487 0.010 0.000 1.493 28 N HN 0.562 nan 8.380 nan 0.000 0.466 29 T N -1.675 112.877 114.554 -0.004 0.000 0.541 29 T HA -0.153 4.197 4.350 -0.000 0.000 0.774 29 T C -0.554 174.114 174.700 -0.053 0.000 0.992 29 T CA 0.269 62.364 62.100 -0.009 0.000 4.077 29 T CB -1.125 67.764 68.868 0.035 0.000 2.303 29 T HN 1.434 nan 8.240 nan 0.000 0.398 30 I N 1.237 121.758 120.570 -0.081 0.000 2.692 30 I HA 0.689 4.859 4.170 -0.000 0.000 0.293 30 I C -0.168 175.844 176.117 -0.174 0.000 1.200 30 I CA -0.958 60.263 61.300 -0.132 0.000 1.036 30 I CB 1.842 39.754 38.000 -0.147 0.000 1.258 30 I HN 1.137 nan 8.210 nan 0.000 0.421 31 V N 5.942 125.717 119.914 -0.233 0.000 2.850 31 V HA 0.909 5.029 4.120 -0.000 0.000 0.315 31 V C -0.848 175.196 176.094 -0.084 0.000 1.064 31 V CA -0.540 61.593 62.300 -0.278 0.000 0.979 31 V CB 1.600 33.105 31.823 -0.530 0.000 1.039 31 V HN 0.889 nan 8.190 nan 0.000 0.452 32 L N -0.709 120.509 121.223 -0.009 0.000 3.077 32 L HA 0.489 4.829 4.340 -0.000 0.000 0.254 32 L C -0.702 176.247 176.870 0.132 0.000 0.959 32 L CA -1.025 53.860 54.840 0.075 0.000 1.030 32 L CB 1.643 43.728 42.059 0.044 0.000 1.679 32 L HN 0.901 nan 8.230 nan 0.000 0.468 33 K N 2.307 122.804 120.400 0.162 0.000 2.491 33 K HA 0.377 4.697 4.320 -0.000 0.000 0.279 33 K C -0.546 176.154 176.600 0.167 0.000 1.026 33 K CA 0.240 56.657 56.287 0.217 0.000 1.070 33 K CB 0.614 33.148 32.500 0.056 0.000 0.887 33 K HN 0.715 nan 8.250 nan 0.000 0.481 34 V N 2.592 122.619 119.914 0.188 0.000 2.454 34 V HA 0.504 4.624 4.120 -0.000 0.000 0.267 34 V C 0.439 176.605 176.094 0.120 0.000 0.993 34 V CA -0.285 62.095 62.300 0.133 0.000 0.836 34 V CB -0.322 31.570 31.823 0.116 0.000 1.055 34 V HN 1.132 nan 8.190 nan 0.000 0.452 35 A N 2.945 125.830 122.820 0.108 0.000 5.481 35 A HA -0.256 4.064 4.320 -0.000 0.000 0.318 35 A C 1.491 179.140 177.584 0.108 0.000 1.837 35 A CA 2.070 54.162 52.037 0.091 0.000 0.717 35 A CB -1.316 17.723 19.000 0.065 0.000 1.349 35 A HN 0.954 nan 8.150 nan 0.000 0.388 36 K N -2.168 118.278 120.400 0.077 0.000 2.604 36 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 36 K C 0.836 177.461 176.600 0.041 0.000 1.733 36 K CA 1.047 57.374 56.287 0.067 0.000 1.115 36 K CB 0.019 32.559 32.500 0.068 0.000 1.532 36 K HN 0.632 nan 8.250 nan 0.000 0.595 37 D N 1.456 121.879 120.400 0.038 0.000 2.154 37 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 37 D C 1.270 177.585 176.300 0.026 0.000 0.977 37 D CA 1.241 55.257 54.000 0.027 0.000 0.869 37 D CB -0.508 40.307 40.800 0.025 0.000 1.022 37 D HN 0.278 nan 8.370 nan 0.000 0.461 38 A N -0.341 122.499 122.820 0.033 0.000 6.022 38 A HA -0.221 4.099 4.320 -0.000 0.000 0.308 38 A C 1.036 178.635 177.584 0.025 0.000 1.896 38 A CA 2.515 54.573 52.037 0.034 0.000 0.781 38 A CB -1.379 17.645 19.000 0.041 0.000 1.249 38 A HN 0.568 nan 8.150 nan 0.000 0.403 39 T N -2.171 112.398 114.554 0.024 0.000 5.331 39 T HA 0.214 4.564 4.350 -0.000 0.000 0.323 39 T C 0.552 175.264 174.700 0.019 0.000 0.977 39 T CA 1.262 63.373 62.100 0.017 0.000 0.405 39 T CB -1.383 67.494 68.868 0.016 0.000 0.546 39 T HN 1.517 nan 8.240 nan 0.000 0.299 40 K N -0.367 120.049 120.400 0.027 0.000 7.382 40 K HA -0.339 3.981 4.320 -0.000 0.000 0.476 40 K C 1.717 178.336 176.600 0.032 0.000 0.371 40 K CA 1.998 58.303 56.287 0.030 0.000 1.942 40 K CB -1.932 30.580 32.500 0.020 0.000 0.717 40 K HN 0.468 nan 8.250 nan 0.000 0.835 41 A N 1.724 124.559 122.820 0.025 0.000 1.841 41 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 41 A C 1.785 179.387 177.584 0.029 0.000 1.195 41 A CA 1.938 53.990 52.037 0.025 0.000 0.611 41 A CB -0.566 18.445 19.000 0.018 0.000 0.835 41 A HN 0.629 nan 8.150 nan 0.000 0.443 42 E N -0.624 119.592 120.200 0.027 0.000 2.505 42 E HA 0.048 4.398 4.350 -0.000 0.000 0.197 42 E C 1.255 177.878 176.600 0.038 0.000 1.111 42 E CA 0.455 56.872 56.400 0.028 0.000 0.887 42 E CB -0.143 29.571 29.700 0.023 0.000 0.913 42 E HN 0.662 nan 8.360 nan 0.000 0.517 43 I N -0.036 120.562 120.570 0.046 0.000 3.718 43 I HA -0.032 4.138 4.170 -0.000 0.000 0.297 43 I C 2.336 178.496 176.117 0.073 0.000 1.220 43 I CA -0.022 61.316 61.300 0.063 0.000 1.381 43 I CB 0.229 38.266 38.000 0.062 0.000 1.238 43 I HN 0.043 nan 8.210 nan 0.000 0.448 44 K N 1.763 122.199 120.400 0.059 0.000 1.991 44 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 44 K C 2.006 178.643 176.600 0.061 0.000 1.045 44 K CA 1.495 57.818 56.287 0.059 0.000 0.937 44 K CB -0.162 32.364 32.500 0.044 0.000 0.720 44 K HN 0.197 nan 8.250 nan 0.000 0.438 45 A N 0.983 123.830 122.820 0.045 0.000 2.131 45 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 45 A C 2.179 179.787 177.584 0.039 0.000 1.158 45 A CA 1.835 53.894 52.037 0.037 0.000 0.665 45 A CB -0.631 18.384 19.000 0.025 0.000 0.795 45 A HN 0.559 nan 8.150 nan 0.000 0.460 46 A N -0.689 122.162 122.820 0.051 0.000 1.874 46 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 46 A C 1.911 179.545 177.584 0.083 0.000 1.189 46 A CA 1.470 53.536 52.037 0.048 0.000 0.615 46 A CB -0.654 18.383 19.000 0.061 0.000 0.830 46 A HN 0.461 nan 8.150 nan 0.000 0.443 47 V N 0.644 120.655 119.914 0.163 0.000 3.510 47 V HA -0.117 4.003 4.120 -0.000 0.000 0.270 47 V C 2.205 178.425 176.094 0.210 0.000 1.201 47 V CA 1.125 63.613 62.300 0.313 0.000 1.166 47 V CB -0.693 31.281 31.823 0.252 0.000 0.825 47 V HN 0.483 nan 8.190 nan 0.000 0.484 48 Q N 0.087 119.952 119.800 0.109 0.000 2.019 48 Q HA 0.039 4.379 4.340 -0.000 0.000 0.195 48 Q C 2.291 178.318 176.000 0.045 0.000 0.981 48 Q CA 0.799 56.646 55.803 0.073 0.000 0.832 48 Q CB -0.315 28.452 28.738 0.048 0.000 0.902 48 Q HN 0.416 nan 8.270 nan 0.000 0.461 49 K N 0.398 120.806 120.400 0.014 0.000 2.034 49 K HA -0.106 4.214 4.320 -0.000 0.000 0.214 49 K C 1.098 177.670 176.600 -0.047 0.000 1.051 49 K CA 0.833 57.111 56.287 -0.015 0.000 0.931 49 K CB -0.298 32.185 32.500 -0.028 0.000 0.715 49 K HN 0.117 nan 8.250 nan 0.000 0.446 50 L N 0.148 121.307 121.223 -0.107 0.000 2.421 50 L HA 0.150 4.490 4.340 -0.000 0.000 0.263 50 L C 1.434 178.214 176.870 -0.151 0.000 1.122 50 L CA 0.382 55.059 54.840 -0.273 0.000 0.804 50 L CB -0.301 41.426 42.059 -0.553 0.000 1.150 50 L HN 0.414 nan 8.230 nan 0.000 0.457 51 F N -1.472 118.481 119.950 0.005 0.000 2.597 51 F HA -0.371 4.156 4.527 -0.000 0.000 0.617 51 F C 0.888 176.691 175.800 0.005 0.000 0.497 51 F CA 1.042 59.045 58.000 0.005 0.000 0.788 51 F CB -0.840 38.164 39.000 0.006 0.000 1.646 51 F HN 0.605 nan 8.300 nan 0.000 0.258 52 E N 0.047 120.349 120.200 0.170 0.000 2.273 52 E HA -0.061 4.289 4.350 -0.000 0.000 0.177 52 E C -0.968 175.691 176.600 0.099 0.000 1.511 52 E CA 0.667 57.127 56.400 0.099 0.000 0.675 52 E CB -0.899 28.837 29.700 0.061 0.000 1.094 52 E HN 0.324 nan 8.360 nan 0.000 0.348 53 V N 0.392 120.369 119.914 0.105 0.000 3.074 53 V HA 0.217 4.337 4.120 -0.000 0.000 0.314 53 V C 1.577 177.702 176.094 0.051 0.000 1.117 53 V CA -0.995 61.346 62.300 0.068 0.000 1.014 53 V CB 1.964 33.820 31.823 0.055 0.000 1.057 53 V HN 0.207 nan 8.190 nan 0.000 0.438 54 E N 0.702 120.922 120.200 0.034 0.000 2.013 54 E HA -0.109 4.241 4.350 -0.000 0.000 0.202 54 E C 0.282 176.900 176.600 0.030 0.000 1.018 54 E CA 1.602 58.019 56.400 0.027 0.000 0.834 54 E CB -0.185 29.527 29.700 0.019 0.000 0.770 54 E HN 0.661 nan 8.360 nan 0.000 0.459 55 V N 2.583 122.513 119.914 0.026 0.000 3.964 55 V HA -0.199 3.921 4.120 -0.000 0.000 0.444 55 V C 1.059 177.169 176.094 0.026 0.000 0.680 55 V CA 1.093 63.410 62.300 0.028 0.000 1.854 55 V CB -1.250 30.598 31.823 0.042 0.000 2.264 55 V HN 0.434 nan 8.190 nan 0.000 0.491 56 E N 2.490 122.703 120.200 0.022 0.000 2.005 56 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 56 E C 1.141 177.754 176.600 0.022 0.000 0.987 56 E CA 1.854 58.266 56.400 0.020 0.000 0.814 56 E CB 0.576 30.287 29.700 0.017 0.000 0.772 56 E HN 0.618 nan 8.360 nan 0.000 0.453 57 V N -0.840 119.089 119.914 0.025 0.000 3.624 57 V HA 0.579 4.699 4.120 -0.000 0.000 0.297 57 V C -1.155 174.961 176.094 0.036 0.000 1.319 57 V CA -0.204 62.111 62.300 0.026 0.000 0.990 57 V CB 1.928 33.764 31.823 0.021 0.000 1.247 57 V HN 0.149 nan 8.190 nan 0.000 0.476 58 V N 2.512 122.449 119.914 0.038 0.000 2.972 58 V HA 0.446 4.565 4.120 -0.000 0.000 0.256 58 V C -2.070 174.050 176.094 0.042 0.000 1.564 58 V CA -0.718 61.614 62.300 0.054 0.000 0.895 58 V CB 1.601 33.454 31.823 0.051 0.000 1.143 58 V HN 0.916 nan 8.190 nan 0.000 0.480 59 N N 4.654 123.387 118.700 0.055 0.000 2.444 59 N HA 0.561 5.301 4.740 -0.000 0.000 0.262 59 N C -0.001 175.508 175.510 -0.002 0.000 0.974 59 N CA 0.074 53.118 53.050 -0.010 0.000 0.933 59 N CB 2.120 40.556 38.487 -0.085 0.000 1.137 59 N HN 0.941 nan 8.380 nan 0.000 0.498 60 T N -0.714 113.829 114.554 -0.018 0.000 2.936 60 T HA 0.829 5.179 4.350 -0.000 0.000 0.282 60 T C -0.169 174.483 174.700 -0.081 0.000 1.003 60 T CA -0.712 61.382 62.100 -0.010 0.000 1.005 60 T CB 1.201 70.072 68.868 0.006 0.000 1.097 60 T HN 0.402 nan 8.240 nan 0.000 0.532 61 L N -1.094 120.073 121.223 -0.093 0.000 2.703 61 L HA 0.694 5.034 4.340 -0.000 0.000 0.257 61 L C -0.953 175.795 176.870 -0.202 0.000 0.923 61 L CA -1.191 53.560 54.840 -0.149 0.000 0.936 61 L CB 0.732 42.675 42.059 -0.192 0.000 1.482 61 L HN 0.568 nan 8.230 nan 0.000 0.432 62 V N 1.559 121.355 119.914 -0.195 0.000 3.264 62 V HA 0.659 4.779 4.120 -0.000 0.000 0.304 62 V C 0.064 175.931 176.094 -0.379 0.000 1.086 62 V CA -0.578 61.573 62.300 -0.248 0.000 1.090 62 V CB 1.497 33.230 31.823 -0.150 0.000 1.112 62 V HN 0.628 nan 8.190 nan 0.000 0.472 63 V N 1.898 121.509 119.914 -0.505 0.000 2.419 63 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 63 V C 0.642 176.576 176.094 -0.268 0.000 1.017 63 V CA -0.767 61.199 62.300 -0.557 0.000 0.844 63 V CB 1.138 32.207 31.823 -1.256 0.000 1.011 63 V HN 0.816 nan 8.190 nan 0.000 0.429 64 K N 3.257 123.572 120.400 -0.142 0.000 2.163 64 K HA -0.062 4.258 4.320 -0.000 0.000 0.210 64 K C 1.153 177.761 176.600 0.013 0.000 1.048 64 K CA 1.515 57.772 56.287 -0.051 0.000 0.928 64 K CB -0.548 31.931 32.500 -0.035 0.000 0.716 64 K HN 1.344 nan 8.250 nan 0.000 0.459 65 G N -0.218 108.616 108.800 0.057 0.000 2.781 65 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.683 65 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.683 65 G C -0.964 173.989 174.900 0.089 0.000 1.390 65 G CA -0.272 44.914 45.100 0.142 0.000 0.850 65 G HN 0.127 nan 8.290 nan 0.000 0.557 66 K N -1.301 119.153 120.400 0.089 0.000 2.306 66 K HA 0.794 5.114 4.320 -0.000 0.000 0.236 66 K C -0.669 175.952 176.600 0.035 0.000 1.013 66 K CA -0.822 55.499 56.287 0.055 0.000 0.857 66 K CB 2.789 35.323 32.500 0.057 0.000 1.214 66 K HN 1.101 nan 8.250 nan 0.000 0.449 67 V N 1.714 121.640 119.914 0.020 0.000 2.686 67 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 67 V C -1.504 174.588 176.094 -0.005 0.000 1.065 67 V CA -0.301 62.003 62.300 0.006 0.000 0.894 67 V CB 1.615 33.442 31.823 0.005 0.000 1.004 67 V HN 0.800 nan 8.190 nan 0.000 0.424 68 K N 3.800 124.187 120.400 -0.022 0.000 1.757 68 K HA 0.829 5.148 4.320 -0.000 0.000 0.294 68 K C -0.461 176.096 176.600 -0.072 0.000 0.907 68 K CA -0.612 55.653 56.287 -0.037 0.000 0.665 68 K CB 0.136 32.613 32.500 -0.038 0.000 3.156 68 K HN 0.913 nan 8.250 nan 0.000 1.117 69 R N 0.260 120.682 120.500 -0.129 0.000 4.826 69 R HA -0.099 4.241 4.340 -0.000 0.000 0.343 69 R C -1.614 174.576 176.300 -0.184 0.000 1.027 69 R CA 0.180 56.121 56.100 -0.265 0.000 1.316 69 R CB -1.279 28.899 30.300 -0.204 0.000 2.411 69 R HN 0.850 nan 8.270 nan 0.000 0.712 70 H N 2.462 121.537 119.070 0.008 0.000 2.508 70 H HA 0.723 5.279 4.556 -0.000 0.000 0.358 70 H C 1.377 176.709 175.328 0.006 0.000 1.212 70 H CA -0.062 55.990 56.048 0.007 0.000 1.356 70 H CB 0.464 30.230 29.762 0.006 0.000 1.525 70 H HN 1.169 nan 8.280 nan 0.000 0.578 71 G N 0.862 109.773 108.800 0.185 0.000 2.614 71 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.303 71 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.303 71 G C 0.643 175.588 174.900 0.076 0.000 1.270 71 G CA 0.711 45.873 45.100 0.104 0.000 0.988 71 G HN 0.993 nan 8.290 nan 0.000 0.551 72 Q N 0.226 120.063 119.800 0.063 0.000 2.365 72 Q HA 0.303 4.643 4.340 -0.000 0.000 0.203 72 Q C 0.807 176.833 176.000 0.044 0.000 0.929 72 Q CA 0.171 56.000 55.803 0.043 0.000 0.948 72 Q CB 0.424 29.180 28.738 0.031 0.000 1.043 72 Q HN 0.370 nan 8.270 nan 0.000 0.505 73 R N 0.745 121.284 120.500 0.064 0.000 2.732 73 R HA 0.582 4.922 4.340 -0.000 0.000 0.278 73 R C -0.951 175.358 176.300 0.014 0.000 0.976 73 R CA -1.012 55.116 56.100 0.047 0.000 0.963 73 R CB 1.613 31.958 30.300 0.075 0.000 1.150 73 R HN 0.114 nan 8.270 nan 0.000 0.478 74 I N -0.936 119.631 120.570 -0.004 0.000 2.846 74 I HA 0.664 4.834 4.170 -0.000 0.000 0.307 74 I C -0.582 175.514 176.117 -0.036 0.000 1.053 74 I CA -0.434 60.852 61.300 -0.025 0.000 1.050 74 I CB 2.453 40.448 38.000 -0.010 0.000 1.239 74 I HN 0.641 nan 8.210 nan 0.000 0.439 75 G N 5.132 113.904 108.800 -0.047 0.000 2.733 75 G HA2 0.538 4.498 3.960 -0.000 0.000 0.289 75 G HA3 0.538 4.498 3.960 -0.000 0.000 0.289 75 G C -1.243 173.643 174.900 -0.024 0.000 1.473 75 G CA -0.684 44.392 45.100 -0.041 0.000 1.123 75 G HN 0.496 nan 8.290 nan 0.000 0.544 76 R N 1.210 121.705 120.500 -0.007 0.000 2.643 76 R HA 0.558 4.898 4.340 -0.000 0.000 0.272 76 R C 0.449 176.758 176.300 0.016 0.000 0.995 76 R CA -0.762 55.343 56.100 0.007 0.000 1.032 76 R CB 2.243 32.551 30.300 0.013 0.000 1.126 76 R HN 0.505 nan 8.270 nan 0.000 0.505 77 R N 0.106 120.625 120.500 0.032 0.000 2.523 77 R HA 0.381 4.721 4.340 -0.000 0.000 0.216 77 R C -0.158 176.181 176.300 0.064 0.000 1.279 77 R CA -0.446 55.681 56.100 0.046 0.000 1.015 77 R CB 0.522 30.861 30.300 0.066 0.000 1.756 77 R HN 0.465 nan 8.270 nan 0.000 0.528 78 S N 0.147 115.904 115.700 0.095 0.000 2.513 78 S HA 0.256 4.726 4.470 -0.000 0.000 0.299 78 S C -1.378 173.357 174.600 0.225 0.000 1.087 78 S CA -0.902 57.369 58.200 0.119 0.000 1.012 78 S CB 1.788 65.042 63.200 0.090 0.000 1.044 78 S HN 0.331 nan 8.310 nan 0.000 0.485 79 D N 2.435 122.945 120.400 0.182 0.000 2.313 79 D HA 0.548 5.188 4.640 -0.000 0.000 0.247 79 D C -0.194 176.284 176.300 0.296 0.000 1.094 79 D CA -0.164 53.945 54.000 0.182 0.000 0.925 79 D CB 0.582 41.413 40.800 0.051 0.000 1.188 79 D HN 0.516 nan 8.370 nan 0.000 0.430 80 W N -0.353 120.948 121.300 0.001 0.000 3.042 80 W HA 0.575 5.235 4.660 -0.000 0.000 0.342 80 W C -1.039 175.477 176.519 -0.004 0.000 1.240 80 W CA -1.089 56.257 57.345 0.001 0.000 1.166 80 W CB 0.547 30.009 29.460 0.003 0.000 1.469 80 W HN 0.173 nan 8.180 nan 0.000 0.579 81 K N 1.601 122.099 120.400 0.164 0.000 2.118 81 K HA 0.433 4.753 4.320 -0.000 0.000 0.254 81 K C -0.365 176.282 176.600 0.077 0.000 0.961 81 K CA -0.295 55.997 56.287 0.009 0.000 0.876 81 K CB 1.506 34.042 32.500 0.059 0.000 1.077 81 K HN 0.299 nan 8.250 nan 0.000 0.440 82 K N 1.597 121.977 120.400 -0.033 0.000 2.156 82 K HA 0.462 4.782 4.320 -0.000 0.000 0.250 82 K C -0.104 176.590 176.600 0.156 0.000 0.955 82 K CA -0.400 55.929 56.287 0.071 0.000 0.855 82 K CB 1.864 34.389 32.500 0.043 0.000 1.101 82 K HN 0.763 nan 8.250 nan 0.000 0.434 83 A N 1.573 124.491 122.820 0.165 0.000 2.109 83 A HA 0.075 4.395 4.320 -0.000 0.000 0.220 83 A C -0.574 177.156 177.584 0.243 0.000 1.613 83 A CA 0.647 52.768 52.037 0.139 0.000 0.620 83 A CB -0.651 18.383 19.000 0.056 0.000 1.212 83 A HN 0.787 nan 8.150 nan 0.000 0.508 84 Y N -1.672 118.632 120.300 0.005 0.000 2.978 84 Y HA -0.160 4.390 4.550 -0.000 0.000 0.142 84 Y C 1.061 176.959 175.900 -0.002 0.000 1.837 84 Y CA 0.095 58.194 58.100 -0.002 0.000 0.947 84 Y CB -2.129 36.324 38.460 -0.012 0.000 1.519 84 Y HN 0.088 nan 8.280 nan 0.000 0.359 85 V N -0.351 119.603 119.914 0.066 0.000 2.346 85 V HA -0.114 4.006 4.120 -0.000 0.000 0.244 85 V C 1.246 177.365 176.094 0.043 0.000 1.037 85 V CA 1.590 63.918 62.300 0.047 0.000 1.029 85 V CB -0.449 31.376 31.823 0.003 0.000 0.663 85 V HN 1.160 nan 8.190 nan 0.000 0.454 86 T N -0.419 114.151 114.554 0.027 0.000 0.600 86 T HA -0.193 4.156 4.350 -0.000 0.000 0.767 86 T C -1.074 173.634 174.700 0.013 0.000 0.991 86 T CA 0.098 62.213 62.100 0.025 0.000 4.044 86 T CB -1.951 66.942 68.868 0.041 0.000 2.284 86 T HN 0.327 nan 8.240 nan 0.000 0.395 87 L N 3.947 125.171 121.223 0.002 0.000 2.341 87 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 87 L C 1.620 178.493 176.870 0.005 0.000 1.005 87 L CA -1.537 53.304 54.840 0.002 0.000 0.818 87 L CB 1.500 43.552 42.059 -0.011 0.000 1.259 87 L HN 0.513 nan 8.230 nan 0.000 0.418 88 K N 1.630 122.036 120.400 0.009 0.000 1.980 88 K HA -0.133 4.187 4.320 -0.000 0.000 0.229 88 K C 0.903 177.507 176.600 0.006 0.000 1.026 88 K CA 1.679 57.972 56.287 0.009 0.000 1.055 88 K CB 0.165 32.672 32.500 0.011 0.000 0.741 88 K HN 0.582 nan 8.250 nan 0.000 0.448 89 E N -1.523 118.681 120.200 0.007 0.000 2.601 89 E HA 0.137 4.487 4.350 -0.000 0.000 0.219 89 E C 1.393 177.996 176.600 0.005 0.000 0.964 89 E CA 0.208 56.611 56.400 0.005 0.000 1.050 89 E CB 0.503 30.207 29.700 0.006 0.000 1.068 89 E HN 0.479 nan 8.360 nan 0.000 0.496 90 G N 1.232 110.037 108.800 0.008 0.000 2.882 90 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.206 90 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.206 90 G C 0.597 175.498 174.900 0.002 0.000 1.155 90 G CA -0.122 44.984 45.100 0.010 0.000 0.800 90 G HN 0.116 nan 8.290 nan 0.000 0.524 91 Q N 0.376 120.174 119.800 -0.004 0.000 2.388 91 Q HA 0.139 4.479 4.340 -0.000 0.000 0.246 91 Q C 0.347 176.341 176.000 -0.011 0.000 1.246 91 Q CA 0.141 55.935 55.803 -0.014 0.000 0.895 91 Q CB 0.006 28.736 28.738 -0.014 0.000 1.510 91 Q HN 0.582 nan 8.270 nan 0.000 0.503 92 N N 0.823 119.517 118.700 -0.011 0.000 2.529 92 N HA 0.117 4.857 4.740 -0.000 0.000 0.231 92 N C -0.363 175.140 175.510 -0.011 0.000 1.072 92 N CA -0.125 52.922 53.050 -0.006 0.000 0.854 92 N CB 0.701 39.190 38.487 0.003 0.000 1.465 92 N HN 0.182 nan 8.380 nan 0.000 0.452 93 L N 0.000 121.212 121.223 -0.018 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 93 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502