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 1kqs_1_W DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.719 176.600 0.199 0.000 1.382 7 E CA 0.000 56.545 56.400 0.241 0.000 0.976 7 E CB 0.000 29.798 29.700 0.163 0.000 0.812 8 R N 0.712 121.354 120.500 0.236 0.000 2.774 8 R HA 0.529 4.869 4.340 0.000 0.000 0.279 8 R C -1.959 174.447 176.300 0.177 0.000 1.022 8 R CA -0.878 55.322 56.100 0.167 0.000 0.855 8 R CB 0.836 31.206 30.300 0.116 0.000 1.279 8 R HN 0.180 nan 8.270 nan 0.000 0.485 9 V N 1.711 121.693 119.914 0.113 0.000 2.398 9 V HA 0.555 4.675 4.120 0.000 0.000 0.286 9 V C -0.551 175.595 176.094 0.088 0.000 1.026 9 V CA -0.524 61.831 62.300 0.091 0.000 0.868 9 V CB 1.568 33.423 31.823 0.052 0.000 0.982 9 V HN 0.506 nan 8.190 nan 0.000 0.443 10 V N 3.425 123.397 119.914 0.096 0.000 2.735 10 V HA 0.484 4.604 4.120 0.000 0.000 0.310 10 V C 0.009 176.108 176.094 0.009 0.000 1.061 10 V CA -0.570 61.774 62.300 0.075 0.000 0.913 10 V CB 2.597 34.526 31.823 0.177 0.000 1.005 10 V HN 0.851 nan 8.190 nan 0.000 0.428 11 T N 5.841 120.378 114.554 -0.027 0.000 2.743 11 T HA 0.524 4.874 4.350 0.000 0.000 0.292 11 T C -0.227 174.373 174.700 -0.165 0.000 0.972 11 T CA -0.186 61.873 62.100 -0.069 0.000 0.967 11 T CB 0.212 69.055 68.868 -0.042 0.000 0.926 11 T HN 0.328 nan 8.240 nan 0.000 0.459 12 I N 6.517 126.941 120.570 -0.244 0.000 2.315 12 I HA 0.330 4.500 4.170 0.000 0.000 0.291 12 I C -2.175 173.811 176.117 -0.218 0.000 1.006 12 I CA -3.440 57.595 61.300 -0.440 0.000 1.265 12 I CB 0.859 38.587 38.000 -0.452 0.000 1.387 12 I HN 0.299 nan 8.210 nan 0.000 0.475 13 P HA 0.313 nan 4.420 nan 0.000 0.286 13 P C -0.331 176.941 177.300 -0.046 0.000 1.269 13 P CA -0.352 62.713 63.100 -0.060 0.000 0.787 13 P CB 1.585 33.281 31.700 -0.007 0.000 0.920 14 L N 3.819 125.017 121.223 -0.042 0.000 3.154 14 L HA 0.313 4.653 4.340 0.000 0.000 0.266 14 L C 2.123 178.975 176.870 -0.029 0.000 1.300 14 L CA -0.333 54.484 54.840 -0.037 0.000 1.028 14 L CB -0.282 41.746 42.059 -0.052 0.000 1.412 14 L HN 0.333 nan 8.230 nan 0.000 0.564 15 R N -1.640 118.850 120.500 -0.016 0.000 2.148 15 R HA -0.052 4.288 4.340 0.000 0.000 0.223 15 R C 0.523 176.817 176.300 -0.011 0.000 1.088 15 R CA 0.991 57.083 56.100 -0.013 0.000 0.985 15 R CB -0.180 30.117 30.300 -0.004 0.000 0.880 15 R HN 0.150 nan 8.270 nan 0.000 0.451 16 D N 1.153 121.550 120.400 -0.005 0.000 2.363 16 D HA 0.064 4.704 4.640 0.000 0.000 0.226 16 D C 1.242 177.533 176.300 -0.016 0.000 1.020 16 D CA 0.824 54.822 54.000 -0.003 0.000 0.892 16 D CB 0.594 41.400 40.800 0.010 0.000 0.900 16 D HN 0.463 nan 8.370 nan 0.000 0.531 17 A N 0.218 123.021 122.820 -0.029 0.000 2.169 17 A HA -0.014 4.306 4.320 0.000 0.000 0.212 17 A C 1.979 179.534 177.584 -0.049 0.000 1.153 17 A CA 0.189 52.198 52.037 -0.047 0.000 0.756 17 A CB -0.076 18.883 19.000 -0.067 0.000 0.813 17 A HN 0.057 nan 8.150 nan 0.000 0.471 18 R N -0.447 120.032 120.500 -0.035 0.000 2.276 18 R HA 0.100 4.440 4.340 0.000 0.000 0.203 18 R C 2.034 178.321 176.300 -0.023 0.000 1.017 18 R CA 0.721 56.803 56.100 -0.030 0.000 1.010 18 R CB -0.179 30.108 30.300 -0.022 0.000 0.900 18 R HN 0.465 nan 8.270 nan 0.000 0.469 19 A N 1.031 123.838 122.820 -0.021 0.000 2.016 19 A HA -0.084 4.236 4.320 0.000 0.000 0.217 19 A C 0.888 178.461 177.584 -0.019 0.000 1.162 19 A CA 0.458 52.486 52.037 -0.015 0.000 0.662 19 A CB 0.028 19.022 19.000 -0.011 0.000 0.812 19 A HN 0.151 nan 8.150 nan 0.000 0.450 20 E N 1.058 121.239 120.200 -0.032 0.000 2.301 20 E HA 0.350 4.700 4.350 0.000 0.000 0.275 20 E C -2.496 174.075 176.600 -0.049 0.000 1.030 20 E CA -2.728 53.645 56.400 -0.046 0.000 0.852 20 E CB 0.598 30.257 29.700 -0.068 0.000 1.060 20 E HN 0.138 nan 8.360 nan 0.000 0.401 21 P HA -0.096 nan 4.420 nan 0.000 0.263 21 P C -0.075 177.202 177.300 -0.039 0.000 1.175 21 P CA 0.118 63.219 63.100 0.001 0.000 0.761 21 P CB 0.616 32.353 31.700 0.062 0.000 0.794 22 N N 2.365 121.085 118.700 0.033 0.000 2.060 22 N HA -0.206 4.534 4.740 0.000 0.000 0.195 22 N C 1.653 177.162 175.510 -0.003 0.000 1.028 22 N CA 1.557 54.613 53.050 0.010 0.000 0.861 22 N CB -0.990 37.517 38.487 0.033 0.000 1.029 22 N HN 0.679 nan 8.380 nan 0.000 0.428 23 H N 0.214 119.257 119.070 -0.044 0.000 2.568 23 H HA 0.079 4.635 4.556 0.000 0.000 0.281 23 H C -0.016 175.272 175.328 -0.066 0.000 1.028 23 H CA 0.740 56.761 56.048 -0.046 0.000 1.199 23 H CB -0.171 29.578 29.762 -0.021 0.000 1.352 23 H HN 0.212 nan 8.280 nan 0.000 0.605 24 K N 0.684 120.814 120.400 -0.450 0.000 2.676 24 K HA 0.266 4.586 4.320 0.000 0.000 0.205 24 K C 1.339 177.765 176.600 -0.289 0.000 1.084 24 K CA -0.323 55.724 56.287 -0.399 0.000 1.057 24 K CB 0.973 33.191 32.500 -0.470 0.000 0.791 24 K HN 0.061 nan 8.250 nan 0.000 0.484 25 R N 0.916 121.258 120.500 -0.264 0.000 2.070 25 R HA -0.084 4.256 4.340 0.000 0.000 0.233 25 R C 2.295 178.407 176.300 -0.314 0.000 1.137 25 R CA 1.620 57.579 56.100 -0.235 0.000 0.945 25 R CB -0.424 29.761 30.300 -0.192 0.000 0.845 25 R HN 0.236 nan 8.270 nan 0.000 0.430 26 A N 2.148 124.654 122.820 -0.523 0.000 1.896 26 A HA -0.306 4.014 4.320 0.000 0.000 0.220 26 A C 1.602 178.901 177.584 -0.475 0.000 1.206 26 A CA 2.458 54.010 52.037 -0.809 0.000 0.647 26 A CB -0.849 16.991 19.000 -1.934 0.000 0.828 26 A HN 0.325 nan 8.150 nan 0.000 0.455 27 D N -0.690 119.515 120.400 -0.325 0.000 2.092 27 D HA -0.162 4.478 4.640 0.000 0.000 0.193 27 D C 1.901 178.176 176.300 -0.043 0.000 0.994 27 D CA 1.786 55.768 54.000 -0.031 0.000 0.828 27 D CB -0.258 40.548 40.800 0.010 0.000 0.963 27 D HN 0.435 nan 8.370 nan 0.000 0.450 28 K N 0.775 121.119 120.400 -0.093 0.000 2.097 28 K HA 0.044 4.364 4.320 0.000 0.000 0.206 28 K C 1.795 178.364 176.600 -0.052 0.000 1.049 28 K CA 1.231 57.480 56.287 -0.062 0.000 0.933 28 K CB -0.549 31.906 32.500 -0.074 0.000 0.717 28 K HN 0.092 nan 8.250 nan 0.000 0.442 29 A N 0.321 123.088 122.820 -0.088 0.000 1.858 29 A HA -0.176 4.144 4.320 0.000 0.000 0.216 29 A C 2.176 179.745 177.584 -0.025 0.000 1.190 29 A CA 2.019 54.014 52.037 -0.069 0.000 0.617 29 A CB -0.616 18.317 19.000 -0.113 0.000 0.827 29 A HN 0.376 nan 8.150 nan 0.000 0.443 30 M N -0.138 119.460 119.600 -0.003 0.000 2.195 30 M HA -0.105 4.375 4.480 0.000 0.000 0.260 30 M C 1.774 178.099 176.300 0.042 0.000 1.066 30 M CA 1.395 56.728 55.300 0.054 0.000 1.089 30 M CB -0.632 32.049 32.600 0.135 0.000 1.377 30 M HN 0.474 nan 8.290 nan 0.000 0.411 31 I N -1.362 119.225 120.570 0.029 0.000 2.233 31 I HA -0.293 3.877 4.170 0.000 0.000 0.243 31 I C 2.021 178.159 176.117 0.035 0.000 1.093 31 I CA 0.890 62.208 61.300 0.029 0.000 1.380 31 I CB -0.463 37.549 38.000 0.019 0.000 1.067 31 I HN 0.236 nan 8.210 nan 0.000 0.413 32 L N 0.648 121.888 121.223 0.029 0.000 2.013 32 L HA -0.267 4.073 4.340 0.000 0.000 0.212 32 L C 2.593 179.512 176.870 0.082 0.000 1.073 32 L CA 1.666 56.536 54.840 0.051 0.000 0.753 32 L CB -0.656 41.420 42.059 0.030 0.000 0.890 32 L HN 0.232 nan 8.230 nan 0.000 0.432 33 I N -0.384 120.214 120.570 0.047 0.000 2.151 33 I HA -0.371 3.799 4.170 0.000 0.000 0.243 33 I C 2.921 179.091 176.117 0.087 0.000 1.080 33 I CA 1.562 62.891 61.300 0.049 0.000 1.339 33 I CB -0.412 37.598 38.000 0.016 0.000 1.039 33 I HN 0.305 nan 8.210 nan 0.000 0.409 34 R N 1.259 121.795 120.500 0.060 0.000 2.073 34 R HA -0.200 4.140 4.340 0.000 0.000 0.234 34 R C 2.105 178.446 176.300 0.069 0.000 1.134 34 R CA 1.837 57.965 56.100 0.047 0.000 0.952 34 R CB -0.165 30.152 30.300 0.029 0.000 0.850 34 R HN 0.428 nan 8.270 nan 0.000 0.433 35 E N -0.722 119.526 120.200 0.079 0.000 2.150 35 E HA -0.228 4.122 4.350 0.000 0.000 0.193 35 E C 1.972 178.642 176.600 0.116 0.000 0.985 35 E CA 0.888 57.332 56.400 0.074 0.000 0.814 35 E CB -0.281 29.455 29.700 0.060 0.000 0.752 35 E HN 0.503 nan 8.360 nan 0.000 0.466 36 H N 1.491 120.614 119.070 0.089 0.000 2.270 36 H HA -0.078 4.479 4.556 0.000 0.000 0.299 36 H C 2.254 177.738 175.328 0.259 0.000 1.077 36 H CA 1.380 57.540 56.048 0.188 0.000 1.294 36 H CB -0.117 29.750 29.762 0.174 0.000 1.371 36 H HN 0.108 nan 8.280 nan 0.000 0.491 37 L N 0.422 121.852 121.223 0.344 0.000 2.043 37 L HA -0.209 4.131 4.340 0.000 0.000 0.212 37 L C 3.115 180.115 176.870 0.218 0.000 1.075 37 L CA 1.176 56.176 54.840 0.267 0.000 0.752 37 L CB -0.649 41.417 42.059 0.012 0.000 0.891 37 L HN 0.298 nan 8.230 nan 0.000 0.432 38 A N 0.034 122.917 122.820 0.106 0.000 1.972 38 A HA -0.250 4.070 4.320 0.000 0.000 0.219 38 A C 2.429 180.040 177.584 0.045 0.000 1.169 38 A CA 2.086 54.160 52.037 0.061 0.000 0.635 38 A CB -0.399 18.615 19.000 0.024 0.000 0.810 38 A HN 0.433 nan 8.150 nan 0.000 0.446 39 K N -1.496 118.897 120.400 -0.012 0.000 2.044 39 K HA -0.121 4.199 4.320 0.000 0.000 0.204 39 K C 1.782 178.268 176.600 -0.190 0.000 1.045 39 K CA 1.076 57.271 56.287 -0.153 0.000 0.951 39 K CB -0.359 31.951 32.500 -0.316 0.000 0.738 39 K HN 0.556 nan 8.250 nan 0.000 0.443 40 H N -1.099 117.955 119.070 -0.027 0.000 2.546 40 H HA -0.038 4.518 4.556 0.000 0.000 0.277 40 H C 0.488 175.735 175.328 -0.135 0.000 1.004 40 H CA 0.909 56.909 56.048 -0.080 0.000 1.231 40 H CB 0.225 29.923 29.762 -0.106 0.000 1.382 40 H HN 0.207 nan 8.280 nan 0.000 0.580 41 F N 0.048 120.022 119.950 0.041 0.000 2.698 41 F HA 0.183 4.710 4.527 0.000 0.000 0.304 41 F C 0.740 176.534 175.800 -0.010 0.000 1.108 41 F CA -0.311 57.703 58.000 0.024 0.000 1.263 41 F CB 0.433 39.447 39.000 0.024 0.000 1.013 41 F HN -0.282 nan 8.300 nan 0.000 0.532 42 S N 1.051 116.804 115.700 0.088 0.000 3.292 42 S HA -0.104 4.366 4.470 0.000 0.000 0.360 42 S C -0.216 174.412 174.600 0.046 0.000 0.930 42 S CA 0.243 58.463 58.200 0.033 0.000 1.317 42 S CB -1.273 61.930 63.200 0.005 0.000 0.920 42 S HN 0.131 nan 8.310 nan 0.000 0.540 43 V N 0.753 120.695 119.914 0.046 0.000 3.188 43 V HA 0.423 4.543 4.120 0.000 0.000 0.305 43 V C -0.264 175.832 176.094 0.004 0.000 1.232 43 V CA -1.218 61.095 62.300 0.021 0.000 1.043 43 V CB 2.296 34.129 31.823 0.017 0.000 1.068 43 V HN 0.374 nan 8.190 nan 0.000 0.439 44 D N 0.788 121.182 120.400 -0.010 0.000 2.345 44 D HA 0.274 4.914 4.640 0.000 0.000 0.247 44 D C 1.112 177.403 176.300 -0.015 0.000 1.108 44 D CA -0.072 53.921 54.000 -0.012 0.000 0.894 44 D CB 1.117 41.908 40.800 -0.014 0.000 1.203 44 D HN 0.612 nan 8.370 nan 0.000 0.430 45 E N 1.089 121.283 120.200 -0.009 0.000 2.396 45 E HA -0.164 4.186 4.350 0.000 0.000 0.200 45 E C 0.506 177.098 176.600 -0.013 0.000 1.023 45 E CA 0.698 57.093 56.400 -0.007 0.000 0.857 45 E CB 0.160 29.860 29.700 0.000 0.000 0.775 45 E HN 0.482 nan 8.360 nan 0.000 0.525 46 D N 0.913 121.304 120.400 -0.016 0.000 2.194 46 D HA -0.054 4.586 4.640 0.000 0.000 0.204 46 D C 1.847 178.129 176.300 -0.030 0.000 0.964 46 D CA 0.923 54.912 54.000 -0.018 0.000 0.846 46 D CB 0.072 40.863 40.800 -0.015 0.000 0.962 46 D HN 0.170 nan 8.370 nan 0.000 0.490 47 A N 0.990 123.786 122.820 -0.040 0.000 2.167 47 A HA 0.060 4.380 4.320 0.000 0.000 0.214 47 A C 1.208 178.741 177.584 -0.085 0.000 1.151 47 A CA 0.129 52.128 52.037 -0.064 0.000 0.735 47 A CB 0.009 18.967 19.000 -0.070 0.000 0.802 47 A HN 0.026 nan 8.150 nan 0.000 0.467 48 V N 1.319 121.192 119.914 -0.069 0.000 2.439 48 V HA 0.252 4.372 4.120 0.000 0.000 0.271 48 V C 0.453 176.505 176.094 -0.069 0.000 1.040 48 V CA -0.185 62.065 62.300 -0.084 0.000 1.002 48 V CB 0.409 32.195 31.823 -0.062 0.000 1.000 48 V HN 0.582 nan 8.190 nan 0.000 0.477 49 R N 5.982 126.432 120.500 -0.084 0.000 2.387 49 R HA 0.653 4.993 4.340 0.000 0.000 0.314 49 R C -1.386 174.884 176.300 -0.050 0.000 0.958 49 R CA -0.622 55.444 56.100 -0.055 0.000 0.846 49 R CB 1.010 31.281 30.300 -0.049 0.000 1.147 49 R HN 0.700 nan 8.270 nan 0.000 0.447 50 L N 3.651 124.856 121.223 -0.030 0.000 2.287 50 L HA 0.332 4.672 4.340 0.000 0.000 0.287 50 L C -0.273 176.590 176.870 -0.012 0.000 1.022 50 L CA -1.074 53.753 54.840 -0.021 0.000 0.814 50 L CB 1.574 43.630 42.059 -0.005 0.000 1.217 50 L HN 0.728 nan 8.230 nan 0.000 0.420 51 D N 4.919 125.313 120.400 -0.011 0.000 2.425 51 D HA 0.081 4.721 4.640 0.000 0.000 0.247 51 D C -1.548 174.751 176.300 -0.001 0.000 1.147 51 D CA -1.132 52.865 54.000 -0.005 0.000 0.879 51 D CB 1.338 42.137 40.800 -0.001 0.000 1.179 51 D HN 0.234 nan 8.370 nan 0.000 0.456 52 P HA -0.296 nan 4.420 nan 0.000 0.219 52 P C 1.219 178.520 177.300 0.002 0.000 1.149 52 P CA 1.802 64.895 63.100 -0.011 0.000 0.835 52 P CB -0.032 31.655 31.700 -0.023 0.000 0.778 53 S N -0.816 114.887 115.700 0.006 0.000 2.359 53 S HA -0.243 4.227 4.470 0.000 0.000 0.223 53 S C 1.906 176.522 174.600 0.027 0.000 1.039 53 S CA 1.636 59.844 58.200 0.013 0.000 1.042 53 S CB -1.768 61.438 63.200 0.010 0.000 0.915 53 S HN 0.109 nan 8.310 nan 0.000 0.439 54 I N 2.755 123.341 120.570 0.026 0.000 2.151 54 I HA -0.245 3.925 4.170 0.000 0.000 0.243 54 I C 2.859 179.021 176.117 0.076 0.000 1.080 54 I CA 1.883 63.205 61.300 0.037 0.000 1.339 54 I CB -0.787 37.228 38.000 0.025 0.000 1.039 54 I HN 0.400 nan 8.210 nan 0.000 0.409 55 N N 1.177 119.926 118.700 0.081 0.000 2.069 55 N HA -0.233 4.507 4.740 0.000 0.000 0.191 55 N C 1.738 177.367 175.510 0.198 0.000 1.031 55 N CA 1.758 54.895 53.050 0.146 0.000 0.852 55 N CB -0.096 38.415 38.487 0.040 0.000 1.018 55 N HN 0.318 nan 8.380 nan 0.000 0.423 56 E N -0.546 119.709 120.200 0.092 0.000 2.204 56 E HA -0.115 4.235 4.350 0.000 0.000 0.195 56 E C 1.852 178.529 176.600 0.128 0.000 0.990 56 E CA 0.846 57.303 56.400 0.096 0.000 0.821 56 E CB -0.152 29.569 29.700 0.036 0.000 0.750 56 E HN 0.528 nan 8.360 nan 0.000 0.477 57 A N 1.568 124.450 122.820 0.102 0.000 1.855 57 A HA -0.076 4.244 4.320 0.000 0.000 0.215 57 A C 2.426 180.062 177.584 0.086 0.000 1.191 57 A CA 1.560 53.642 52.037 0.074 0.000 0.613 57 A CB -0.721 18.306 19.000 0.045 0.000 0.829 57 A HN 0.292 nan 8.150 nan 0.000 0.442 58 A N -1.723 121.163 122.820 0.110 0.000 1.940 58 A HA -0.150 4.170 4.320 0.000 0.000 0.219 58 A C 1.748 179.339 177.584 0.012 0.000 1.176 58 A CA 1.433 53.495 52.037 0.042 0.000 0.631 58 A CB -0.791 18.230 19.000 0.034 0.000 0.814 58 A HN 0.741 nan 8.150 nan 0.000 0.446 59 W N -0.657 120.637 121.300 -0.010 0.000 3.290 59 W HA 0.452 5.112 4.660 0.000 0.000 0.287 59 W C 2.226 178.742 176.519 -0.005 0.000 1.288 59 W CA -0.099 57.242 57.345 -0.008 0.000 1.725 59 W CB -0.242 29.214 29.460 -0.007 0.000 1.103 59 W HN 0.389 nan 8.180 nan 0.000 0.670 60 A N 1.060 123.983 122.820 0.172 0.000 1.927 60 A HA -0.228 4.092 4.320 0.000 0.000 0.220 60 A C 1.887 179.519 177.584 0.079 0.000 1.185 60 A CA 1.530 53.630 52.037 0.105 0.000 0.639 60 A CB -0.426 18.612 19.000 0.064 0.000 0.820 60 A HN 0.352 nan 8.150 nan 0.000 0.451 61 R N -1.114 119.417 120.500 0.051 0.000 2.609 61 R HA 0.401 4.741 4.340 0.000 0.000 0.326 61 R C 0.637 176.955 176.300 0.031 0.000 1.090 61 R CA 0.361 56.479 56.100 0.031 0.000 1.072 61 R CB -0.040 30.263 30.300 0.005 0.000 1.330 61 R HN 0.723 nan 8.270 nan 0.000 0.572 62 G N 0.960 109.805 108.800 0.075 0.000 2.631 62 G HA2 -0.268 3.692 3.960 0.000 0.000 0.504 62 G HA3 -0.268 3.692 3.960 0.000 0.000 0.504 62 G C -0.167 174.710 174.900 -0.037 0.000 1.306 62 G CA -0.340 44.810 45.100 0.085 0.000 0.897 62 G HN 0.294 nan 8.290 nan 0.000 0.520 63 R N -0.153 120.305 120.500 -0.071 0.000 2.200 63 R HA 0.342 4.682 4.340 0.000 0.000 0.208 63 R C 2.517 178.642 176.300 -0.292 0.000 1.033 63 R CA 1.895 57.777 56.100 -0.364 0.000 1.000 63 R CB -0.303 29.893 30.300 -0.174 0.000 0.906 63 R HN 0.960 nan 8.270 nan 0.000 0.462 64 A N -0.065 122.672 122.820 -0.137 0.000 2.252 64 A HA 0.165 4.485 4.320 0.000 0.000 0.213 64 A C -0.034 177.495 177.584 -0.092 0.000 1.188 64 A CA -0.120 51.858 52.037 -0.098 0.000 0.863 64 A CB 0.367 19.355 19.000 -0.021 0.000 0.893 64 A HN 0.187 nan 8.150 nan 0.000 0.495 65 N N 1.196 119.840 118.700 -0.094 0.000 2.976 65 N HA 0.170 4.910 4.740 0.000 0.000 0.255 65 N C -1.059 174.397 175.510 -0.090 0.000 1.312 65 N CA 0.114 53.122 53.050 -0.071 0.000 0.897 65 N CB 1.019 39.483 38.487 -0.038 0.000 1.184 65 N HN 0.016 nan 8.380 nan 0.000 0.497 66 T N 2.610 117.095 114.554 -0.115 0.000 2.889 66 T HA 0.317 4.667 4.350 0.000 0.000 0.291 66 T C -1.924 172.732 174.700 -0.073 0.000 0.995 66 T CA -0.923 61.106 62.100 -0.117 0.000 1.092 66 T CB 1.182 69.955 68.868 -0.158 0.000 0.954 66 T HN 0.268 nan 8.240 nan 0.000 0.506 67 P HA 0.121 nan 4.420 nan 0.000 0.269 67 P C 0.672 177.946 177.300 -0.043 0.000 1.215 67 P CA -0.290 62.786 63.100 -0.040 0.000 0.780 67 P CB 0.737 32.419 31.700 -0.029 0.000 0.898 68 S N 1.174 116.853 115.700 -0.035 0.000 2.453 68 S HA -0.021 4.449 4.470 0.000 0.000 0.231 68 S C 0.671 175.249 174.600 -0.038 0.000 1.005 68 S CA 0.689 58.868 58.200 -0.034 0.000 0.949 68 S CB -0.270 62.915 63.200 -0.026 0.000 0.774 68 S HN 0.495 nan 8.310 nan 0.000 0.510 69 K N -0.289 120.088 120.400 -0.038 0.000 2.469 69 K HA 0.747 5.067 4.320 0.000 0.000 0.268 69 K C -1.609 174.963 176.600 -0.046 0.000 1.027 69 K CA -0.856 55.403 56.287 -0.047 0.000 0.893 69 K CB 2.239 34.715 32.500 -0.039 0.000 1.460 69 K HN 0.157 nan 8.250 nan 0.000 0.449 70 I N 0.897 121.434 120.570 -0.056 0.000 2.731 70 I HA 0.208 4.378 4.170 0.000 0.000 0.286 70 I C -1.615 174.473 176.117 -0.049 0.000 1.421 70 I CA -0.457 60.816 61.300 -0.044 0.000 1.071 70 I CB 1.460 39.436 38.000 -0.041 0.000 1.375 70 I HN 0.497 nan 8.210 nan 0.000 0.425 71 R N 5.533 126.016 120.500 -0.028 0.000 2.267 71 R HA 0.592 4.932 4.340 0.000 0.000 0.319 71 R C -1.026 175.268 176.300 -0.010 0.000 1.067 71 R CA -0.327 55.762 56.100 -0.018 0.000 0.936 71 R CB 1.707 32.003 30.300 -0.007 0.000 1.006 71 R HN 0.356 nan 8.270 nan 0.000 0.452 72 V N 4.096 124.007 119.914 -0.005 0.000 2.588 72 V HA 0.353 4.473 4.120 0.000 0.000 0.304 72 V C -0.688 175.422 176.094 0.025 0.000 1.042 72 V CA -0.908 61.393 62.300 0.002 0.000 0.877 72 V CB 1.897 33.712 31.823 -0.013 0.000 0.996 72 V HN 0.684 nan 8.190 nan 0.000 0.425 73 R N 4.736 125.247 120.500 0.020 0.000 2.207 73 R HA 0.785 5.125 4.340 0.000 0.000 0.334 73 R C -0.529 175.775 176.300 0.007 0.000 1.013 73 R CA -0.002 56.121 56.100 0.038 0.000 0.858 73 R CB 1.182 31.503 30.300 0.036 0.000 1.094 73 R HN 0.837 nan 8.270 nan 0.000 0.457 74 A N 3.021 125.846 122.820 0.009 0.000 2.413 74 A HA 0.843 5.163 4.320 0.000 0.000 0.307 74 A C -1.357 176.220 177.584 -0.013 0.000 1.087 74 A CA -0.636 51.317 52.037 -0.140 0.000 0.750 74 A CB 1.916 20.582 19.000 -0.556 0.000 1.296 74 A HN 0.805 nan 8.150 nan 0.000 0.423 75 A N 1.024 123.832 122.820 -0.020 0.000 2.401 75 A HA 0.853 5.173 4.320 0.000 0.000 0.310 75 A C -0.280 177.364 177.584 0.101 0.000 1.075 75 A CA -0.677 51.461 52.037 0.168 0.000 0.746 75 A CB 1.223 20.389 19.000 0.276 0.000 1.277 75 A HN 1.033 nan 8.150 nan 0.000 0.425 76 R N 0.870 121.517 120.500 0.246 0.000 2.670 76 R HA 0.805 5.145 4.340 0.000 0.000 0.289 76 R C -1.088 175.338 176.300 0.211 0.000 0.965 76 R CA -0.367 55.791 56.100 0.097 0.000 0.899 76 R CB 1.018 31.476 30.300 0.263 0.000 1.173 76 R HN 1.286 nan 8.270 nan 0.000 0.456 77 F N -0.325 119.658 119.950 0.056 0.000 3.749 77 F HA 0.392 4.919 4.527 0.000 0.000 0.319 77 F C -1.054 174.763 175.800 0.027 0.000 0.973 77 F CA -0.558 57.466 58.000 0.040 0.000 0.800 77 F CB 0.044 39.064 39.000 0.033 0.000 1.713 77 F HN 0.843 nan 8.300 nan 0.000 0.447 78 E N -0.187 120.308 120.200 0.493 0.000 8.758 78 E HA -0.172 4.178 4.350 0.000 0.000 0.496 78 E C -0.001 176.678 176.600 0.131 0.000 1.445 78 E CA 1.043 57.628 56.400 0.308 0.000 2.594 78 E CB -0.512 29.336 29.700 0.246 0.000 1.072 78 E HN 0.918 nan 8.360 nan 0.000 0.319 79 E N 0.626 120.882 120.200 0.093 0.000 2.481 79 E HA 0.048 4.398 4.350 0.000 0.000 0.195 79 E C 1.277 177.896 176.600 0.031 0.000 1.047 79 E CA 1.485 57.918 56.400 0.055 0.000 0.867 79 E CB 0.180 29.908 29.700 0.047 0.000 0.858 79 E HN 0.448 nan 8.360 nan 0.000 0.513 80 E N 0.356 120.567 120.200 0.018 0.000 2.572 80 E HA 0.222 4.572 4.350 0.000 0.000 0.220 80 E C -0.253 176.339 176.600 -0.013 0.000 0.945 80 E CA 0.265 56.666 56.400 0.002 0.000 1.070 80 E CB 0.546 30.243 29.700 -0.004 0.000 1.090 80 E HN 0.250 nan 8.360 nan 0.000 0.506 81 G N 2.313 111.099 108.800 -0.023 0.000 3.295 81 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 81 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 81 G C -0.573 174.265 174.900 -0.103 0.000 0.958 81 G CA 0.201 45.273 45.100 -0.046 0.000 0.787 81 G HN 0.285 nan 8.290 nan 0.000 0.523 82 E N 0.412 120.495 120.200 -0.196 0.000 2.432 82 E HA 0.801 5.151 4.350 0.000 0.000 0.279 82 E C -0.488 175.891 176.600 -0.368 0.000 1.099 82 E CA -0.863 55.383 56.400 -0.256 0.000 0.859 82 E CB 1.077 30.605 29.700 -0.287 0.000 1.402 82 E HN 2.118 nan 8.360 nan 0.000 0.451 83 A N 1.277 123.905 122.820 -0.320 0.000 2.422 83 A HA 0.722 5.042 4.320 0.000 0.000 0.302 83 A C -1.143 176.274 177.584 -0.278 0.000 1.041 83 A CA -0.730 51.099 52.037 -0.346 0.000 0.708 83 A CB 1.042 19.815 19.000 -0.380 0.000 1.257 83 A HN 0.531 nan 8.150 nan 0.000 0.414 84 I N 2.195 122.635 120.570 -0.217 0.000 2.530 84 I HA 0.621 4.791 4.170 0.000 0.000 0.297 84 I C -0.770 175.287 176.117 -0.099 0.000 1.011 84 I CA -0.858 60.382 61.300 -0.101 0.000 1.107 84 I CB 2.036 40.048 38.000 0.020 0.000 1.285 84 I HN 0.420 nan 8.210 nan 0.000 0.436 85 V N 4.570 124.436 119.914 -0.081 0.000 3.114 85 V HA 0.590 4.710 4.120 0.000 0.000 0.308 85 V C -0.804 175.271 176.094 -0.032 0.000 1.168 85 V CA -0.674 61.581 62.300 -0.075 0.000 1.015 85 V CB 2.343 34.097 31.823 -0.115 0.000 1.050 85 V HN 0.935 nan 8.190 nan 0.000 0.433 86 E N 1.239 121.428 120.200 -0.018 0.000 2.437 86 E HA 0.811 5.161 4.350 0.000 0.000 0.280 86 E C -0.420 176.181 176.600 0.001 0.000 1.044 86 E CA -0.803 55.595 56.400 -0.004 0.000 0.826 86 E CB 1.910 31.613 29.700 0.004 0.000 1.358 86 E HN 0.945 nan 8.360 nan 0.000 0.459 87 A N 0.742 123.566 122.820 0.006 0.000 2.297 87 A HA 0.294 4.614 4.320 0.000 0.000 0.279 87 A C -0.058 177.531 177.584 0.009 0.000 1.219 87 A CA 0.347 52.389 52.037 0.007 0.000 0.827 87 A CB -0.025 18.981 19.000 0.011 0.000 1.129 87 A HN 0.657 nan 8.150 nan 0.000 0.511 88 E N 0.000 120.205 120.200 0.009 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.011 0.000 0.976 88 E CB 0.000 29.707 29.700 0.012 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440