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 3e11_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXVYVDPDRF DELVAEALDG IPEEFARAXR NVAVFVEDEP DDPELLGLYV DATA SEQUENCE GIPLTERTTA YGGVLPDRII IYRNTICALC ETESEVIDEV RKTVVHEIAH DATA SEQUENCE HFGIDDERLH ELGY 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.919 174.900 0.032 0.000 0.946 0 G CA 0.000 45.116 45.100 0.026 0.000 0.502 3 Y N 5.371 125.696 120.300 0.043 0.000 2.323 3 Y HA 0.770 5.319 4.550 -0.000 0.000 0.331 3 Y C -0.351 175.587 175.900 0.064 0.000 1.092 3 Y CA -0.193 57.933 58.100 0.043 0.000 1.150 3 Y CB 1.828 40.305 38.460 0.028 0.000 1.200 3 Y HN 0.490 nan 8.280 nan 0.000 0.472 4 V N 6.671 126.481 119.914 -0.173 0.000 2.524 4 V HA 0.185 4.304 4.120 -0.000 0.000 0.297 4 V C -0.703 175.375 176.094 -0.026 0.000 1.035 4 V CA -1.196 61.138 62.300 0.056 0.000 0.867 4 V CB 1.384 33.326 31.823 0.200 0.000 1.004 4 V HN 0.847 nan 8.190 nan 0.000 0.426 5 D N 4.995 125.512 120.400 0.194 0.000 2.368 5 D HA 0.144 4.784 4.640 -0.000 0.000 0.240 5 D C -2.004 174.363 176.300 0.112 0.000 1.169 5 D CA -1.355 52.762 54.000 0.194 0.000 0.906 5 D CB 1.690 42.623 40.800 0.222 0.000 1.187 5 D HN 0.186 nan 8.370 nan 0.000 0.435 6 P HA -0.152 nan 4.420 nan 0.000 0.215 6 P C 0.839 178.205 177.300 0.110 0.000 1.153 6 P CA 1.176 64.315 63.100 0.064 0.000 0.853 6 P CB 0.180 31.900 31.700 0.033 0.000 0.788 7 D N -1.134 119.318 120.400 0.087 0.000 2.097 7 D HA -0.162 4.477 4.640 -0.000 0.000 0.195 7 D C 2.088 178.434 176.300 0.078 0.000 0.989 7 D CA 1.140 55.182 54.000 0.071 0.000 0.827 7 D CB -0.470 40.362 40.800 0.053 0.000 0.966 7 D HN -0.032 nan 8.370 nan 0.000 0.456 8 R N 0.060 120.617 120.500 0.095 0.000 2.092 8 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 8 R C 2.090 178.445 176.300 0.091 0.000 1.119 8 R CA 0.833 56.982 56.100 0.081 0.000 0.970 8 R CB -1.122 29.233 30.300 0.093 0.000 0.864 8 R HN 0.168 nan 8.270 nan 0.000 0.440 9 F N 1.155 121.097 119.950 -0.014 0.000 2.134 9 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 9 F C 1.556 177.335 175.800 -0.035 0.000 1.097 9 F CA 2.025 60.007 58.000 -0.029 0.000 1.264 9 F CB -0.151 38.823 39.000 -0.043 0.000 1.001 9 F HN 0.100 nan 8.300 nan 0.000 0.479 10 D N 0.369 120.856 120.400 0.144 0.000 2.123 10 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 10 D C 2.106 178.369 176.300 -0.062 0.000 0.992 10 D CA 1.630 55.646 54.000 0.027 0.000 0.833 10 D CB -0.449 40.368 40.800 0.029 0.000 0.954 10 D HN 0.474 nan 8.370 nan 0.000 0.455 11 E N 0.179 120.351 120.200 -0.047 0.000 2.085 11 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 11 E C 2.345 178.877 176.600 -0.113 0.000 0.994 11 E CA 0.544 56.906 56.400 -0.064 0.000 0.801 11 E CB -0.074 29.605 29.700 -0.034 0.000 0.743 11 E HN 0.295 nan 8.360 nan 0.000 0.453 12 L N 0.385 121.499 121.223 -0.180 0.000 2.093 12 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 12 L C 2.451 179.141 176.870 -0.300 0.000 1.085 12 L CA 0.515 55.203 54.840 -0.252 0.000 0.755 12 L CB -0.408 41.436 42.059 -0.357 0.000 0.904 12 L HN 0.060 nan 8.230 nan 0.000 0.435 13 V N 0.487 120.186 119.914 -0.359 0.000 2.343 13 V HA -0.310 3.809 4.120 -0.000 0.000 0.247 13 V C 2.847 178.846 176.094 -0.158 0.000 1.051 13 V CA 1.870 64.011 62.300 -0.264 0.000 1.036 13 V CB -0.891 30.812 31.823 -0.200 0.000 0.654 13 V HN 0.481 nan 8.190 nan 0.000 0.451 14 A N -0.046 122.696 122.820 -0.130 0.000 1.883 14 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 14 A C 2.300 179.836 177.584 -0.079 0.000 1.186 14 A CA 2.210 54.191 52.037 -0.093 0.000 0.624 14 A CB -0.678 18.276 19.000 -0.076 0.000 0.822 14 A HN 0.527 nan 8.150 nan 0.000 0.444 15 E N -0.691 119.457 120.200 -0.086 0.000 2.085 15 E HA -0.097 4.252 4.350 -0.000 0.000 0.194 15 E C 2.460 179.022 176.600 -0.063 0.000 0.994 15 E CA 1.153 57.513 56.400 -0.067 0.000 0.801 15 E CB -0.975 28.683 29.700 -0.071 0.000 0.743 15 E HN 0.829 nan 8.360 nan 0.000 0.453 16 A N 0.498 123.264 122.820 -0.090 0.000 1.877 16 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 16 A C 2.248 179.802 177.584 -0.050 0.000 1.186 16 A CA 1.634 53.627 52.037 -0.073 0.000 0.620 16 A CB -0.580 18.355 19.000 -0.108 0.000 0.822 16 A HN 0.337 nan 8.150 nan 0.000 0.443 17 L N 0.318 121.504 121.223 -0.061 0.000 2.017 17 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 17 L C 1.928 178.785 176.870 -0.021 0.000 1.073 17 L CA 2.160 56.973 54.840 -0.045 0.000 0.745 17 L CB -0.937 41.088 42.059 -0.057 0.000 0.894 17 L HN 0.333 nan 8.230 nan 0.000 0.432 18 D N -0.634 119.751 120.400 -0.024 0.000 2.228 18 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 18 D C 2.019 178.324 176.300 0.008 0.000 0.988 18 D CA 1.423 55.417 54.000 -0.010 0.000 0.864 18 D CB -0.319 40.471 40.800 -0.017 0.000 0.928 18 D HN 0.419 nan 8.370 nan 0.000 0.469 19 G N -0.337 108.470 108.800 0.012 0.000 3.042 19 G HA2 0.106 4.066 3.960 -0.000 0.000 0.212 19 G HA3 0.106 4.066 3.960 -0.000 0.000 0.212 19 G C 0.652 175.597 174.900 0.075 0.000 1.166 19 G CA -0.372 44.751 45.100 0.039 0.000 0.767 19 G HN 0.193 nan 8.290 nan 0.000 0.546 20 I N 2.186 122.791 120.570 0.060 0.000 2.662 20 I HA 0.068 4.237 4.170 -0.000 0.000 0.285 20 I C -1.788 174.430 176.117 0.169 0.000 1.161 20 I CA -1.429 59.923 61.300 0.087 0.000 1.415 20 I CB 0.933 38.950 38.000 0.029 0.000 1.385 20 I HN -0.037 nan 8.210 nan 0.000 0.552 21 P HA -0.063 nan 4.420 nan 0.000 0.268 21 P C 0.440 177.841 177.300 0.169 0.000 1.208 21 P CA -0.010 63.234 63.100 0.241 0.000 0.777 21 P CB 0.609 32.507 31.700 0.330 0.000 0.875 22 E N 2.119 122.357 120.200 0.064 0.000 2.265 22 E HA -0.222 4.127 4.350 -0.000 0.000 0.196 22 E C 1.482 178.049 176.600 -0.054 0.000 0.996 22 E CA 1.349 57.758 56.400 0.016 0.000 0.832 22 E CB -0.380 29.322 29.700 0.002 0.000 0.756 22 E HN 0.578 nan 8.360 nan 0.000 0.491 23 E N -0.820 119.282 120.200 -0.163 0.000 2.265 23 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 23 E C 0.859 177.190 176.600 -0.450 0.000 0.996 23 E CA 0.885 57.076 56.400 -0.348 0.000 0.832 23 E CB -0.352 29.045 29.700 -0.505 0.000 0.756 23 E HN 0.365 nan 8.360 nan 0.000 0.491 24 F N 0.492 120.428 119.950 -0.024 0.000 2.695 24 F HA 0.441 4.968 4.527 -0.000 0.000 0.303 24 F C 2.204 177.991 175.800 -0.022 0.000 1.091 24 F CA 0.096 58.075 58.000 -0.034 0.000 1.300 24 F CB 0.270 39.232 39.000 -0.062 0.000 1.071 24 F HN 0.091 nan 8.300 nan 0.000 0.578 25 A N 0.673 123.557 122.820 0.107 0.000 1.873 25 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 25 A C 2.311 179.925 177.584 0.051 0.000 1.186 25 A CA 1.725 53.807 52.037 0.075 0.000 0.616 25 A CB -0.491 18.533 19.000 0.040 0.000 0.823 25 A HN 0.230 nan 8.150 nan 0.000 0.442 26 R N 0.617 121.124 120.500 0.012 0.000 2.096 26 R HA 0.063 4.402 4.340 -0.000 0.000 0.235 26 R C 1.240 177.541 176.300 0.001 0.000 1.127 26 R CA 1.217 57.313 56.100 -0.007 0.000 0.968 26 R CB -1.180 29.092 30.300 -0.046 0.000 0.861 26 R HN 0.481 nan 8.270 nan 0.000 0.440 30 N N 1.610 120.346 118.700 0.059 0.000 2.727 30 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 30 N C -1.813 173.724 175.510 0.045 0.000 1.048 30 N CA 1.233 54.313 53.050 0.049 0.000 0.714 30 N CB -0.393 38.127 38.487 0.055 0.000 0.959 30 N HN 0.266 nan 8.380 nan 0.000 0.544 31 V N 0.144 120.080 119.914 0.036 0.000 2.448 31 V HA 0.849 4.969 4.120 -0.000 0.000 0.295 31 V C 0.455 176.540 176.094 -0.015 0.000 1.025 31 V CA -0.423 61.877 62.300 0.000 0.000 0.859 31 V CB 1.582 33.420 31.823 0.025 0.000 0.988 31 V HN 0.409 nan 8.190 nan 0.000 0.431 32 A N 4.602 127.417 122.820 -0.009 0.000 2.317 32 A HA 0.836 5.156 4.320 -0.000 0.000 0.327 32 A C -0.690 176.888 177.584 -0.010 0.000 1.178 32 A CA -0.540 51.490 52.037 -0.011 0.000 0.817 32 A CB 1.462 20.524 19.000 0.104 0.000 1.189 32 A HN 0.652 nan 8.150 nan 0.000 0.489 33 V N 2.696 122.529 119.914 -0.135 0.000 2.370 33 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 33 V C -0.889 175.054 176.094 -0.251 0.000 1.029 33 V CA 0.007 62.241 62.300 -0.110 0.000 0.870 33 V CB 0.254 32.013 31.823 -0.106 0.000 0.984 33 V HN 0.697 nan 8.190 nan 0.000 0.451 34 F N 3.170 123.064 119.950 -0.093 0.000 2.508 34 F HA 0.641 5.167 4.527 -0.001 0.000 0.325 34 F C 0.082 175.827 175.800 -0.092 0.000 1.090 34 F CA -0.794 57.159 58.000 -0.079 0.000 0.945 34 F CB 2.143 41.089 39.000 -0.091 0.000 1.156 34 F HN 0.166 nan 8.300 nan 0.000 0.463 35 V N 2.759 122.737 119.914 0.107 0.000 2.427 35 V HA 0.391 4.510 4.120 -0.000 0.000 0.286 35 V C -0.275 175.816 176.094 -0.004 0.000 1.034 35 V CA -0.708 61.614 62.300 0.038 0.000 0.893 35 V CB 1.403 33.290 31.823 0.106 0.000 0.982 35 V HN 0.740 nan 8.190 nan 0.000 0.452 36 E N 2.048 122.195 120.200 -0.090 0.000 2.299 36 E HA 0.304 4.654 4.350 -0.000 0.000 0.260 36 E C -0.149 176.466 176.600 0.024 0.000 0.944 36 E CA -0.591 55.811 56.400 0.004 0.000 0.815 36 E CB 1.683 31.442 29.700 0.098 0.000 1.252 36 E HN 0.808 nan 8.360 nan 0.000 0.418 37 D N 0.315 120.744 120.400 0.048 0.000 2.120 37 D HA -0.099 4.540 4.640 -0.000 0.000 0.202 37 D C 0.220 176.562 176.300 0.071 0.000 0.972 37 D CA 0.986 54.980 54.000 -0.009 0.000 0.837 37 D CB 0.269 41.050 40.800 -0.032 0.000 0.989 37 D HN 0.369 nan 8.370 nan 0.000 0.469 38 E N 0.377 120.650 120.200 0.122 0.000 2.287 38 E HA 0.339 4.689 4.350 -0.000 0.000 0.274 38 E C -2.770 173.682 176.600 -0.247 0.000 0.896 38 E CA -1.936 54.438 56.400 -0.044 0.000 0.788 38 E CB 2.611 32.284 29.700 -0.044 0.000 1.244 38 E HN -0.081 nan 8.360 nan 0.000 0.408 39 P HA 0.250 nan 4.420 nan 0.000 0.279 39 P C -0.370 176.719 177.300 -0.351 0.000 1.252 39 P CA -0.264 62.312 63.100 -0.875 0.000 0.811 39 P CB 1.227 32.216 31.700 -1.186 0.000 1.035 40 D N -0.855 119.408 120.400 -0.228 0.000 2.117 40 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 40 D C 0.449 176.682 176.300 -0.112 0.000 0.982 40 D CA 1.562 55.488 54.000 -0.123 0.000 0.828 40 D CB -0.408 40.349 40.800 -0.072 0.000 0.967 40 D HN 0.426 nan 8.370 nan 0.000 0.464 41 D N -0.076 120.249 120.400 -0.125 0.000 2.339 41 D HA 0.072 4.712 4.640 -0.000 0.000 0.241 41 D C -1.893 174.338 176.300 -0.115 0.000 1.183 41 D CA -2.089 51.857 54.000 -0.090 0.000 0.859 41 D CB 1.626 42.392 40.800 -0.057 0.000 1.067 41 D HN -0.101 nan 8.370 nan 0.000 0.484 42 P HA -0.062 nan 4.420 nan 0.000 0.228 42 P C 0.943 178.211 177.300 -0.054 0.000 1.151 42 P CA 1.065 64.118 63.100 -0.079 0.000 0.770 42 P CB 0.200 31.871 31.700 -0.049 0.000 0.786 43 E N 0.124 120.304 120.200 -0.032 0.000 2.216 43 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 43 E C 1.026 177.640 176.600 0.024 0.000 0.988 43 E CA 0.401 56.804 56.400 0.004 0.000 0.834 43 E CB -1.011 28.701 29.700 0.020 0.000 0.772 43 E HN 0.227 nan 8.360 nan 0.000 0.479 44 L N 0.841 122.063 121.223 -0.002 0.000 2.410 44 L HA 0.235 4.575 4.340 -0.000 0.000 0.273 44 L C 1.343 178.303 176.870 0.151 0.000 1.152 44 L CA -0.139 54.742 54.840 0.069 0.000 0.855 44 L CB 1.043 43.126 42.059 0.040 0.000 1.129 44 L HN 0.285 nan 8.230 nan 0.000 0.463 45 L N 2.576 123.937 121.223 0.230 0.000 2.408 45 L HA 0.306 4.646 4.340 -0.000 0.000 0.215 45 L C 0.955 178.023 176.870 0.331 0.000 1.081 45 L CA 0.195 55.195 54.840 0.267 0.000 0.840 45 L CB 0.018 42.182 42.059 0.176 0.000 1.002 45 L HN 0.763 nan 8.230 nan 0.000 0.468 46 G N -0.235 108.757 108.800 0.319 0.000 2.645 46 G HA2 0.581 4.541 3.960 -0.000 0.000 0.292 46 G HA3 0.581 4.541 3.960 -0.000 0.000 0.292 46 G C -2.298 172.745 174.900 0.238 0.000 1.415 46 G CA -0.331 44.880 45.100 0.185 0.000 0.785 46 G HN -0.175 nan 8.290 nan 0.000 0.483 47 L N -0.557 120.743 121.223 0.129 0.000 2.565 47 L HA 0.619 4.959 4.340 -0.000 0.000 0.261 47 L C -2.067 174.858 176.870 0.091 0.000 0.932 47 L CA -0.821 54.112 54.840 0.156 0.000 0.878 47 L CB 1.902 44.089 42.059 0.213 0.000 1.333 47 L HN 0.671 nan 8.230 nan 0.000 0.409 48 Y N 4.699 125.007 120.300 0.014 0.000 2.327 48 Y HA 0.688 5.238 4.550 -0.000 0.000 0.336 48 Y C -0.775 175.106 175.900 -0.031 0.000 1.035 48 Y CA -0.164 57.914 58.100 -0.036 0.000 1.165 48 Y CB 1.262 39.691 38.460 -0.053 0.000 1.181 48 Y HN 0.392 nan 8.280 nan 0.000 0.494 49 V N 6.381 126.140 119.914 -0.260 0.000 2.376 49 V HA 0.537 4.657 4.120 -0.000 0.000 0.287 49 V C 0.327 176.318 176.094 -0.173 0.000 1.015 49 V CA -0.688 61.545 62.300 -0.111 0.000 0.834 49 V CB 1.257 33.006 31.823 -0.123 0.000 1.001 49 V HN 0.987 nan 8.190 nan 0.000 0.428 50 G N 3.784 112.620 108.800 0.060 0.000 2.389 50 G HA2 0.677 4.637 3.960 -0.000 0.000 0.317 50 G HA3 0.677 4.637 3.960 -0.000 0.000 0.317 50 G C -0.865 174.053 174.900 0.031 0.000 1.137 50 G CA -0.516 44.646 45.100 0.103 0.000 0.870 50 G HN 0.697 nan 8.290 nan 0.000 0.496 51 I N 2.507 123.087 120.570 0.016 0.000 2.354 51 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 51 I C -2.026 174.106 176.117 0.025 0.000 0.989 51 I CA -2.533 58.770 61.300 0.004 0.000 1.188 51 I CB 2.352 40.343 38.000 -0.016 0.000 1.342 51 I HN 0.252 nan 8.210 nan 0.000 0.457 52 P HA -0.050 nan 4.420 nan 0.000 0.266 52 P C 0.468 177.780 177.300 0.021 0.000 1.193 52 P CA -0.218 62.896 63.100 0.023 0.000 0.770 52 P CB 0.609 32.318 31.700 0.014 0.000 0.836 53 L N 3.451 124.688 121.223 0.025 0.000 2.042 53 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 53 L C 2.017 178.895 176.870 0.013 0.000 1.076 53 L CA 2.751 57.605 54.840 0.022 0.000 0.749 53 L CB -1.617 40.456 42.059 0.023 0.000 0.893 53 L HN 0.534 nan 8.230 nan 0.000 0.432 54 T N -4.275 110.285 114.554 0.009 0.000 2.995 54 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 54 T C 1.556 176.257 174.700 0.002 0.000 1.091 54 T CA 1.316 63.419 62.100 0.004 0.000 1.128 54 T CB -0.416 68.455 68.868 0.004 0.000 0.891 54 T HN 0.539 nan 8.240 nan 0.000 0.492 55 E N 1.040 121.242 120.200 0.003 0.000 2.400 55 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 55 E C 2.401 179.001 176.600 0.000 0.000 1.012 55 E CA 0.165 56.565 56.400 0.000 0.000 0.875 55 E CB 0.077 29.776 29.700 -0.003 0.000 0.859 55 E HN 0.672 nan 8.360 nan 0.000 0.498 56 R N 0.893 121.395 120.500 0.004 0.000 2.254 56 R HA 0.035 4.374 4.340 -0.000 0.000 0.195 56 R C 0.784 177.087 176.300 0.004 0.000 0.957 56 R CA 0.823 56.926 56.100 0.005 0.000 1.024 56 R CB -0.304 30.003 30.300 0.013 0.000 0.952 56 R HN -0.092 nan 8.270 nan 0.000 0.484 57 T N 1.170 115.723 114.554 -0.001 0.000 3.855 57 T HA 0.109 4.458 4.350 -0.000 0.000 0.306 57 T C 0.435 175.121 174.700 -0.024 0.000 1.575 57 T CA -0.324 61.770 62.100 -0.011 0.000 1.214 57 T CB 0.150 69.012 68.868 -0.011 0.000 1.262 57 T HN 0.293 nan 8.240 nan 0.000 0.883 58 T N -0.762 113.780 114.554 -0.020 0.000 2.856 58 T HA 0.527 4.877 4.350 -0.000 0.000 0.306 58 T C 1.631 176.277 174.700 -0.089 0.000 1.062 58 T CA -0.314 61.770 62.100 -0.028 0.000 1.083 58 T CB 1.036 69.908 68.868 0.007 0.000 0.984 58 T HN 0.370 nan 8.240 nan 0.000 0.542 59 A N 0.893 123.622 122.820 -0.152 0.000 1.930 59 A HA 0.163 4.482 4.320 -0.000 0.000 0.215 59 A C 1.520 178.720 177.584 -0.639 0.000 1.176 59 A CA 0.586 52.363 52.037 -0.433 0.000 0.632 59 A CB -0.673 17.984 19.000 -0.571 0.000 0.819 59 A HN 0.909 nan 8.150 nan 0.000 0.445 60 Y N -1.851 118.453 120.300 0.007 0.000 2.471 60 Y HA 0.355 4.905 4.550 -0.000 0.000 0.249 60 Y C 1.840 177.745 175.900 0.008 0.000 1.116 60 Y CA -0.049 58.055 58.100 0.007 0.000 1.240 60 Y CB 0.560 39.024 38.460 0.006 0.000 1.251 60 Y HN 0.276 nan 8.280 nan 0.000 0.527 61 G N -0.604 108.258 108.800 0.103 0.000 3.863 61 G HA2 0.472 4.431 3.960 -0.000 0.000 0.290 61 G HA3 0.472 4.431 3.960 -0.000 0.000 0.290 61 G C 0.805 175.727 174.900 0.038 0.000 1.018 61 G CA 0.167 45.310 45.100 0.072 0.000 0.824 61 G HN 0.529 nan 8.290 nan 0.000 0.507 62 G N -0.307 108.502 108.800 0.015 0.000 2.601 62 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.252 62 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.252 62 G C -0.218 174.684 174.900 0.004 0.000 1.294 62 G CA -0.147 44.955 45.100 0.004 0.000 0.912 62 G HN 0.866 nan 8.290 nan 0.000 0.574 63 V N 1.738 121.658 119.914 0.009 0.000 2.348 63 V HA 0.427 4.547 4.120 -0.000 0.000 0.270 63 V C 1.196 177.302 176.094 0.020 0.000 1.037 63 V CA -0.357 61.951 62.300 0.013 0.000 0.872 63 V CB 0.705 32.538 31.823 0.017 0.000 1.002 63 V HN 0.625 nan 8.190 nan 0.000 0.464 64 L N 8.203 129.437 121.223 0.019 0.000 2.467 64 L HA 0.287 4.627 4.340 -0.000 0.000 0.270 64 L C -1.850 175.033 176.870 0.023 0.000 1.205 64 L CA -1.272 53.581 54.840 0.022 0.000 0.828 64 L CB 0.602 42.668 42.059 0.013 0.000 1.101 64 L HN 0.413 nan 8.230 nan 0.000 0.479 65 P HA 0.180 nan 4.420 nan 0.000 0.284 65 P C -1.176 176.114 177.300 -0.016 0.000 1.258 65 P CA -0.662 62.452 63.100 0.022 0.000 0.824 65 P CB 1.015 32.740 31.700 0.041 0.000 1.038 66 D N 1.226 121.597 120.400 -0.048 0.000 2.361 66 D HA 0.210 4.850 4.640 -0.000 0.000 0.239 66 D C 0.516 176.667 176.300 -0.248 0.000 1.200 66 D CA 0.366 54.264 54.000 -0.171 0.000 0.915 66 D CB 0.470 41.146 40.800 -0.207 0.000 1.170 66 D HN 0.230 nan 8.370 nan 0.000 0.444 67 R N 0.574 120.830 120.500 -0.406 0.000 2.670 67 R HA 0.603 4.943 4.340 -0.000 0.000 0.289 67 R C -0.549 175.462 176.300 -0.482 0.000 0.965 67 R CA -0.796 55.138 56.100 -0.277 0.000 0.899 67 R CB 1.741 31.940 30.300 -0.169 0.000 1.173 67 R HN 0.324 nan 8.270 nan 0.000 0.456 68 I N 3.949 124.363 120.570 -0.259 0.000 2.355 68 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 68 I C -0.273 175.789 176.117 -0.090 0.000 0.999 68 I CA -0.877 60.311 61.300 -0.187 0.000 1.163 68 I CB 1.423 39.361 38.000 -0.104 0.000 1.316 68 I HN 0.303 nan 8.210 nan 0.000 0.454 69 I N 6.975 127.467 120.570 -0.131 0.000 2.365 69 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 69 I C 0.096 175.996 176.117 -0.363 0.000 1.004 69 I CA -0.487 60.676 61.300 -0.229 0.000 1.311 69 I CB 1.019 38.836 38.000 -0.305 0.000 1.401 69 I HN 0.293 nan 8.210 nan 0.000 0.491 70 I N 7.042 127.410 120.570 -0.336 0.000 2.404 70 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 70 I C -0.582 175.296 176.117 -0.398 0.000 0.992 70 I CA -0.801 60.355 61.300 -0.241 0.000 1.149 70 I CB 1.325 39.342 38.000 0.029 0.000 1.315 70 I HN 0.306 nan 8.210 nan 0.000 0.446 71 Y N 5.401 125.728 120.300 0.045 0.000 2.385 71 Y HA 0.378 4.928 4.550 -0.000 0.000 0.341 71 Y C 1.599 177.418 175.900 -0.134 0.000 0.965 71 Y CA -0.492 57.583 58.100 -0.042 0.000 1.180 71 Y CB 0.941 39.388 38.460 -0.021 0.000 1.139 71 Y HN 0.459 nan 8.280 nan 0.000 0.502 72 R N 1.232 121.579 120.500 -0.255 0.000 2.083 72 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 72 R C 1.249 177.363 176.300 -0.309 0.000 1.137 72 R CA 1.668 57.361 56.100 -0.678 0.000 0.951 72 R CB 0.068 29.811 30.300 -0.929 0.000 0.851 72 R HN 0.660 nan 8.270 nan 0.000 0.434 73 N N -0.337 118.264 118.700 -0.165 0.000 2.120 73 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 73 N C 1.878 177.362 175.510 -0.044 0.000 1.024 73 N CA 2.107 55.091 53.050 -0.111 0.000 0.852 73 N CB -0.649 37.793 38.487 -0.075 0.000 1.003 73 N HN 0.366 nan 8.380 nan 0.000 0.424 74 T N -0.600 113.957 114.554 0.006 0.000 2.857 74 T HA 0.079 4.428 4.350 -0.000 0.000 0.266 74 T C 2.010 176.745 174.700 0.059 0.000 1.048 74 T CA 0.425 62.546 62.100 0.034 0.000 1.139 74 T CB -0.220 68.678 68.868 0.049 0.000 0.874 74 T HN 0.003 nan 8.240 nan 0.000 0.455 75 I N 1.358 121.982 120.570 0.090 0.000 2.142 75 I HA -0.138 4.031 4.170 -0.000 0.000 0.240 75 I C 2.805 178.985 176.117 0.105 0.000 1.078 75 I CA 0.985 62.363 61.300 0.129 0.000 1.343 75 I CB -1.163 36.987 38.000 0.249 0.000 1.046 75 I HN 0.384 nan 8.210 nan 0.000 0.405 76 C N 0.951 120.296 119.300 0.074 0.000 2.435 76 C HA -0.052 4.408 4.460 -0.000 0.000 0.279 76 C C 3.129 178.138 174.990 0.033 0.000 1.321 76 C CA 0.692 59.742 59.018 0.053 0.000 1.752 76 C CB -1.211 26.512 27.740 -0.028 0.000 1.959 76 C HN 0.592 nan 8.230 nan 0.000 0.500 77 A N 0.283 123.116 122.820 0.020 0.000 2.024 77 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 77 A C 1.913 179.515 177.584 0.029 0.000 1.164 77 A CA 1.366 53.416 52.037 0.021 0.000 0.643 77 A CB -0.487 18.522 19.000 0.015 0.000 0.806 77 A HN 0.672 nan 8.150 nan 0.000 0.451 78 L N -1.193 120.052 121.223 0.036 0.000 2.591 78 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 78 L C -0.145 176.744 176.870 0.032 0.000 1.133 78 L CA -0.425 54.435 54.840 0.033 0.000 0.880 78 L CB -0.104 41.977 42.059 0.037 0.000 1.033 78 L HN 0.320 nan 8.230 nan 0.000 0.450 79 C N -0.694 118.629 119.300 0.038 0.000 2.563 79 C HA 0.266 4.726 4.460 -0.000 0.000 0.314 79 C C 1.316 176.329 174.990 0.038 0.000 1.199 79 C CA -0.661 58.379 59.018 0.038 0.000 1.564 79 C CB 2.020 29.790 27.740 0.049 0.000 2.173 79 C HN 0.358 nan 8.230 nan 0.000 0.485 80 E N 0.027 120.246 120.200 0.031 0.000 2.490 80 E HA 0.091 4.441 4.350 -0.000 0.000 0.209 80 E C 0.496 177.116 176.600 0.033 0.000 0.971 80 E CA 0.334 56.754 56.400 0.032 0.000 0.988 80 E CB 0.822 30.536 29.700 0.024 0.000 1.029 80 E HN 0.885 nan 8.360 nan 0.000 0.496 81 T N -3.229 111.342 114.554 0.029 0.000 2.864 81 T HA 0.275 4.625 4.350 -0.000 0.000 0.299 81 T C 0.640 175.355 174.700 0.024 0.000 1.166 81 T CA -0.778 61.337 62.100 0.026 0.000 1.007 81 T CB 1.994 70.871 68.868 0.016 0.000 1.219 81 T HN -0.201 nan 8.240 nan 0.000 0.506 82 E N 0.691 120.903 120.200 0.021 0.000 2.118 82 E HA -0.118 4.231 4.350 -0.000 0.000 0.195 82 E C 2.133 178.723 176.600 -0.015 0.000 0.992 82 E CA 1.491 57.895 56.400 0.006 0.000 0.804 82 E CB -0.157 29.547 29.700 0.005 0.000 0.741 82 E HN 0.618 nan 8.360 nan 0.000 0.458 83 S N 0.891 116.585 115.700 -0.010 0.000 2.370 83 S HA -0.194 4.275 4.470 -0.000 0.000 0.226 83 S C 1.788 176.379 174.600 -0.015 0.000 1.033 83 S CA 1.141 59.331 58.200 -0.016 0.000 1.011 83 S CB -0.201 62.993 63.200 -0.010 0.000 0.852 83 S HN 0.292 nan 8.310 nan 0.000 0.457 84 E N 0.433 120.630 120.200 -0.005 0.000 2.077 84 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 84 E C 2.123 178.722 176.600 -0.000 0.000 0.989 84 E CA 1.143 57.543 56.400 -0.000 0.000 0.800 84 E CB -0.247 29.458 29.700 0.009 0.000 0.746 84 E HN 0.261 nan 8.360 nan 0.000 0.452 85 V N 1.575 121.488 119.914 -0.001 0.000 2.255 85 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 85 V C 2.276 178.325 176.094 -0.075 0.000 1.051 85 V CA 1.679 63.973 62.300 -0.010 0.000 1.018 85 V CB -0.414 31.409 31.823 -0.000 0.000 0.641 85 V HN 0.260 nan 8.190 nan 0.000 0.445 86 I N 0.113 120.627 120.570 -0.093 0.000 2.118 86 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 86 I C 2.323 178.408 176.117 -0.053 0.000 1.070 86 I CA 1.912 63.150 61.300 -0.102 0.000 1.327 86 I CB -0.571 37.382 38.000 -0.078 0.000 1.034 86 I HN 0.332 nan 8.210 nan 0.000 0.405 87 D N 0.266 120.651 120.400 -0.025 0.000 2.123 87 D HA -0.220 4.419 4.640 -0.000 0.000 0.196 87 D C 2.093 178.402 176.300 0.016 0.000 0.992 87 D CA 1.260 55.260 54.000 0.000 0.000 0.833 87 D CB -0.198 40.597 40.800 -0.008 0.000 0.954 87 D HN 0.286 nan 8.370 nan 0.000 0.455 88 E N 0.220 120.425 120.200 0.008 0.000 2.072 88 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 88 E C 2.077 178.694 176.600 0.027 0.000 0.982 88 E CA 0.345 56.760 56.400 0.025 0.000 0.803 88 E CB -0.095 29.629 29.700 0.040 0.000 0.755 88 E HN 0.007 nan 8.360 nan 0.000 0.453 89 V N 0.799 120.712 119.914 -0.002 0.000 2.295 89 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 89 V C 2.576 178.654 176.094 -0.027 0.000 1.049 89 V CA 2.179 64.466 62.300 -0.021 0.000 1.024 89 V CB -0.542 31.207 31.823 -0.123 0.000 0.648 89 V HN 0.270 nan 8.190 nan 0.000 0.447 90 R N 0.333 120.819 120.500 -0.022 0.000 2.083 90 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 90 R C 2.461 178.758 176.300 -0.005 0.000 1.137 90 R CA 2.217 58.310 56.100 -0.011 0.000 0.951 90 R CB -0.314 30.012 30.300 0.042 0.000 0.851 90 R HN 0.497 nan 8.270 nan 0.000 0.434 91 K N -0.517 119.940 120.400 0.095 0.000 2.032 91 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 91 K C 1.762 178.353 176.600 -0.015 0.000 1.048 91 K CA 2.109 58.474 56.287 0.129 0.000 0.927 91 K CB -0.114 32.461 32.500 0.125 0.000 0.712 91 K HN 0.197 nan 8.250 nan 0.000 0.441 92 T N 0.768 115.323 114.554 0.003 0.000 2.708 92 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 92 T C 1.901 176.603 174.700 0.003 0.000 1.037 92 T CA 1.524 63.645 62.100 0.035 0.000 1.146 92 T CB -0.202 68.706 68.868 0.066 0.000 0.865 92 T HN 0.018 nan 8.240 nan 0.000 0.435 93 V N 1.234 121.117 119.914 -0.051 0.000 2.343 93 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 93 V C 2.675 178.668 176.094 -0.169 0.000 1.051 93 V CA 1.309 63.560 62.300 -0.081 0.000 1.036 93 V CB -0.714 31.056 31.823 -0.089 0.000 0.654 93 V HN 0.311 nan 8.190 nan 0.000 0.451 94 V N -0.597 119.116 119.914 -0.335 0.000 2.343 94 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 94 V C 2.308 178.158 176.094 -0.407 0.000 1.051 94 V CA 2.387 64.299 62.300 -0.648 0.000 1.036 94 V CB -0.918 30.106 31.823 -1.331 0.000 0.654 94 V HN 0.666 nan 8.190 nan 0.000 0.451 95 H N -0.111 118.727 119.070 -0.386 0.000 2.289 95 H HA -0.201 4.354 4.556 -0.000 0.000 0.296 95 H C 2.503 177.501 175.328 -0.550 0.000 1.091 95 H CA 1.792 57.569 56.048 -0.452 0.000 1.274 95 H CB 0.333 29.919 29.762 -0.294 0.000 1.364 95 H HN 0.387 nan 8.280 nan 0.000 0.490 96 E N 0.352 120.447 120.200 -0.176 0.000 2.072 96 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 96 E C 2.299 178.887 176.600 -0.019 0.000 0.985 96 E CA 0.476 56.828 56.400 -0.079 0.000 0.801 96 E CB -0.261 29.493 29.700 0.090 0.000 0.750 96 E HN 0.435 nan 8.360 nan 0.000 0.452 97 I N 1.180 121.753 120.570 0.006 0.000 2.315 97 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 97 I C 2.117 178.334 176.117 0.167 0.000 1.117 97 I CA 1.068 62.436 61.300 0.112 0.000 1.404 97 I CB -0.421 37.680 38.000 0.167 0.000 1.071 97 I HN -0.024 nan 8.210 nan 0.000 0.419 98 A N -0.515 122.340 122.820 0.058 0.000 1.877 98 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 98 A C 2.239 179.902 177.584 0.132 0.000 1.186 98 A CA 2.043 54.158 52.037 0.130 0.000 0.620 98 A CB -1.321 17.717 19.000 0.064 0.000 0.822 98 A HN 0.636 nan 8.150 nan 0.000 0.443 99 H N -2.546 116.498 119.070 -0.044 0.000 2.387 99 H HA -0.197 4.359 4.556 -0.001 0.000 0.299 99 H C 2.176 177.404 175.328 -0.167 0.000 1.099 99 H CA 1.417 57.394 56.048 -0.118 0.000 1.315 99 H CB -0.122 29.524 29.762 -0.193 0.000 1.380 99 H HN 0.795 nan 8.280 nan 0.000 0.513 100 H N 0.118 119.048 119.070 -0.233 0.000 2.387 100 H HA -0.139 4.416 4.556 -0.000 0.000 0.299 100 H C 0.828 175.807 175.328 -0.582 0.000 1.099 100 H CA 1.354 57.034 56.048 -0.614 0.000 1.315 100 H CB -0.141 28.912 29.762 -1.182 0.000 1.380 100 H HN 0.202 nan 8.280 nan 0.000 0.513 101 F N -0.268 119.589 119.950 -0.155 0.000 2.660 101 F HA 0.290 4.817 4.527 -0.000 0.000 0.297 101 F C 1.724 177.471 175.800 -0.089 0.000 1.132 101 F CA 0.439 58.355 58.000 -0.141 0.000 1.372 101 F CB 0.308 39.297 39.000 -0.018 0.000 1.003 101 F HN 0.394 nan 8.300 nan 0.000 0.524 102 G N 0.803 109.609 108.800 0.009 0.000 2.143 102 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.249 102 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.249 102 G C 0.201 175.126 174.900 0.043 0.000 0.981 102 G CA -0.210 44.890 45.100 0.000 0.000 0.665 102 G HN 0.330 nan 8.290 nan 0.000 0.528 103 I N 2.505 123.135 120.570 0.101 0.000 2.325 103 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 103 I C 0.701 176.900 176.117 0.137 0.000 1.019 103 I CA -0.699 60.669 61.300 0.113 0.000 1.302 103 I CB 0.776 38.865 38.000 0.150 0.000 1.401 103 I HN 0.336 nan 8.210 nan 0.000 0.485 104 D N 4.452 124.893 120.400 0.068 0.000 2.432 104 D HA 0.073 4.712 4.640 -0.000 0.000 0.258 104 D C 0.101 176.431 176.300 0.050 0.000 1.146 104 D CA -0.462 53.554 54.000 0.027 0.000 1.015 104 D CB 1.376 42.157 40.800 -0.031 0.000 1.107 104 D HN 0.376 nan 8.370 nan 0.000 0.529 105 D N -0.209 120.204 120.400 0.022 0.000 2.144 105 D HA -0.143 4.496 4.640 -0.000 0.000 0.199 105 D C 1.717 177.696 176.300 -0.535 0.000 0.984 105 D CA 1.034 54.986 54.000 -0.081 0.000 0.834 105 D CB 0.083 40.917 40.800 0.058 0.000 0.955 105 D HN 0.409 nan 8.370 nan 0.000 0.465 106 E N 0.491 120.523 120.200 -0.280 0.000 2.110 106 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 106 E C 2.184 178.740 176.600 -0.073 0.000 0.988 106 E CA 0.602 56.896 56.400 -0.177 0.000 0.804 106 E CB -0.024 29.672 29.700 -0.006 0.000 0.745 106 E HN 0.257 nan 8.360 nan 0.000 0.458 107 R N 0.501 120.985 120.500 -0.027 0.000 2.066 107 R HA -0.007 4.332 4.340 -0.000 0.000 0.232 107 R C 2.678 179.030 176.300 0.086 0.000 1.131 107 R CA 0.472 56.598 56.100 0.044 0.000 0.955 107 R CB -1.047 29.287 30.300 0.057 0.000 0.851 107 R HN 0.232 nan 8.270 nan 0.000 0.432 108 L N 0.565 121.832 121.223 0.074 0.000 2.137 108 L HA -0.247 4.092 4.340 -0.000 0.000 0.213 108 L C 2.475 179.494 176.870 0.249 0.000 1.085 108 L CA 1.367 56.309 54.840 0.169 0.000 0.760 108 L CB -0.507 41.654 42.059 0.171 0.000 0.893 108 L HN 0.262 nan 8.230 nan 0.000 0.434 109 H N -0.454 118.711 119.070 0.159 0.000 2.357 109 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 109 H C 2.442 177.829 175.328 0.099 0.000 1.082 109 H CA 1.578 57.694 56.048 0.112 0.000 1.342 109 H CB -0.636 29.175 29.762 0.082 0.000 1.389 109 H HN 0.473 nan 8.280 nan 0.000 0.511 110 E N 1.802 122.127 120.200 0.209 0.000 2.097 110 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 110 E C 2.285 178.973 176.600 0.147 0.000 1.000 110 E CA 1.421 57.906 56.400 0.142 0.000 0.804 110 E CB -0.997 28.766 29.700 0.105 0.000 0.740 110 E HN 0.486 nan 8.360 nan 0.000 0.454 111 L N -0.947 120.399 121.223 0.206 0.000 2.610 111 L HA 0.307 4.647 4.340 -0.000 0.000 0.232 111 L C 1.953 179.003 176.870 0.300 0.000 1.149 111 L CA 0.458 55.459 54.840 0.268 0.000 0.872 111 L CB 0.052 42.346 42.059 0.390 0.000 0.992 111 L HN 0.583 nan 8.230 nan 0.000 0.447 112 G N -1.285 107.631 108.800 0.194 0.000 2.132 112 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.234 112 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.234 112 G C -0.147 174.671 174.900 -0.137 0.000 0.989 112 G CA -0.269 44.844 45.100 0.021 0.000 0.676 112 G HN 0.297 nan 8.290 nan 0.000 0.522 113 Y N 0.000 120.389 120.300 0.148 0.000 2.660 113 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 113 Y CA 0.000 58.160 58.100 0.099 0.000 1.940 113 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 113 Y HN 0.000 nan 8.280 nan 0.000 0.758