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 1vqp_1_X 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 0.000 176.727 176.600 0.212 0.000 1.382 7 E CA 0.000 56.538 56.400 0.230 0.000 0.976 7 E CB 0.000 29.788 29.700 0.146 0.000 0.812 8 R N 2.188 122.842 120.500 0.257 0.000 2.709 8 R HA 0.465 4.805 4.340 0.000 0.000 0.270 8 R C -1.979 174.438 176.300 0.196 0.000 1.038 8 R CA -0.724 55.493 56.100 0.196 0.000 0.872 8 R CB 1.302 31.702 30.300 0.166 0.000 1.259 8 R HN 0.207 nan 8.270 nan 0.000 0.473 9 V N 2.671 122.658 119.914 0.121 0.000 2.383 9 V HA 0.439 4.559 4.120 0.000 0.000 0.275 9 V C -0.222 175.924 176.094 0.086 0.000 1.036 9 V CA -0.415 61.940 62.300 0.091 0.000 0.889 9 V CB 1.307 33.160 31.823 0.052 0.000 0.985 9 V HN 0.495 nan 8.190 nan 0.000 0.459 10 V N 3.655 123.625 119.914 0.093 0.000 2.864 10 V HA 0.532 4.652 4.120 0.000 0.000 0.314 10 V C 0.092 176.177 176.094 -0.015 0.000 1.073 10 V CA -0.572 61.764 62.300 0.061 0.000 0.956 10 V CB 2.624 34.538 31.823 0.152 0.000 1.023 10 V HN 0.841 nan 8.190 nan 0.000 0.435 11 T N 5.099 119.618 114.554 -0.059 0.000 2.788 11 T HA 0.503 4.853 4.350 0.000 0.000 0.296 11 T C -0.370 174.205 174.700 -0.208 0.000 1.009 11 T CA -0.227 61.814 62.100 -0.098 0.000 0.949 11 T CB 0.252 69.086 68.868 -0.058 0.000 0.946 11 T HN 0.288 nan 8.240 nan 0.000 0.453 12 I N 6.709 127.111 120.570 -0.280 0.000 2.312 12 I HA 0.305 4.475 4.170 0.000 0.000 0.291 12 I C -2.034 173.961 176.117 -0.204 0.000 1.031 12 I CA -3.775 57.265 61.300 -0.433 0.000 1.293 12 I CB 0.388 38.140 38.000 -0.413 0.000 1.403 12 I HN 0.296 nan 8.210 nan 0.000 0.484 13 P HA 0.299 nan 4.420 nan 0.000 0.285 13 P C -0.146 177.132 177.300 -0.037 0.000 1.259 13 P CA -0.346 62.722 63.100 -0.053 0.000 0.794 13 P CB 1.709 33.403 31.700 -0.010 0.000 0.940 14 L N 3.292 124.493 121.223 -0.036 0.000 3.066 14 L HA 0.274 4.614 4.340 0.000 0.000 0.265 14 L C 2.311 179.165 176.870 -0.026 0.000 1.232 14 L CA -0.270 54.551 54.840 -0.031 0.000 1.031 14 L CB -0.325 41.706 42.059 -0.047 0.000 1.379 14 L HN 0.339 nan 8.230 nan 0.000 0.563 15 R N -1.033 119.457 120.500 -0.016 0.000 2.152 15 R HA -0.138 4.202 4.340 0.000 0.000 0.232 15 R C 0.679 176.972 176.300 -0.013 0.000 1.117 15 R CA 1.425 57.516 56.100 -0.015 0.000 0.981 15 R CB -0.319 29.977 30.300 -0.007 0.000 0.870 15 R HN 0.167 nan 8.270 nan 0.000 0.451 16 D N 1.086 121.483 120.400 -0.005 0.000 2.371 16 D HA 0.028 4.668 4.640 0.000 0.000 0.221 16 D C 1.523 177.812 176.300 -0.018 0.000 0.986 16 D CA 1.019 55.017 54.000 -0.004 0.000 0.899 16 D CB 0.306 41.113 40.800 0.011 0.000 0.902 16 D HN 0.479 nan 8.370 nan 0.000 0.530 17 A N 0.472 123.274 122.820 -0.031 0.000 2.119 17 A HA -0.097 4.223 4.320 0.000 0.000 0.217 17 A C 2.019 179.571 177.584 -0.055 0.000 1.153 17 A CA 0.457 52.463 52.037 -0.051 0.000 0.692 17 A CB -0.222 18.735 19.000 -0.071 0.000 0.799 17 A HN 0.103 nan 8.150 nan 0.000 0.458 18 R N -0.349 120.126 120.500 -0.041 0.000 2.285 18 R HA 0.015 4.355 4.340 0.000 0.000 0.213 18 R C 2.036 178.318 176.300 -0.031 0.000 1.068 18 R CA 0.757 56.835 56.100 -0.037 0.000 1.004 18 R CB -0.291 29.993 30.300 -0.027 0.000 0.873 18 R HN 0.491 nan 8.270 nan 0.000 0.467 19 A N 0.946 123.749 122.820 -0.028 0.000 2.067 19 A HA -0.082 4.238 4.320 0.000 0.000 0.217 19 A C 0.897 178.463 177.584 -0.029 0.000 1.156 19 A CA 0.424 52.448 52.037 -0.022 0.000 0.683 19 A CB 0.022 19.013 19.000 -0.016 0.000 0.808 19 A HN 0.184 nan 8.150 nan 0.000 0.455 20 E N 0.664 120.836 120.200 -0.046 0.000 2.283 20 E HA 0.385 4.735 4.350 0.000 0.000 0.267 20 E C -2.502 174.052 176.600 -0.077 0.000 1.045 20 E CA -2.579 53.782 56.400 -0.065 0.000 0.884 20 E CB 0.706 30.354 29.700 -0.088 0.000 1.106 20 E HN 0.105 nan 8.360 nan 0.000 0.408 21 P HA -0.047 nan 4.420 nan 0.000 0.265 21 P C -0.206 177.021 177.300 -0.121 0.000 1.187 21 P CA 0.059 63.118 63.100 -0.068 0.000 0.766 21 P CB 0.574 32.251 31.700 -0.038 0.000 0.820 22 N N 1.728 120.415 118.700 -0.021 0.000 2.149 22 N HA -0.182 4.558 4.740 0.000 0.000 0.188 22 N C 1.623 177.106 175.510 -0.045 0.000 1.019 22 N CA 1.346 54.379 53.050 -0.029 0.000 0.857 22 N CB -0.910 37.586 38.487 0.015 0.000 0.997 22 N HN 0.668 nan 8.380 nan 0.000 0.426 23 H N 0.056 119.101 119.070 -0.042 0.000 2.563 23 H HA 0.136 4.692 4.556 0.000 0.000 0.272 23 H C 0.020 175.310 175.328 -0.063 0.000 1.005 23 H CA 0.640 56.663 56.048 -0.042 0.000 1.171 23 H CB -0.049 29.703 29.762 -0.017 0.000 1.351 23 H HN 0.192 nan 8.280 nan 0.000 0.602 24 K N 0.644 120.774 120.400 -0.449 0.000 2.619 24 K HA 0.253 4.573 4.320 0.000 0.000 0.201 24 K C 1.441 177.862 176.600 -0.299 0.000 1.090 24 K CA -0.323 55.741 56.287 -0.372 0.000 1.063 24 K CB 0.917 33.163 32.500 -0.424 0.000 0.810 24 K HN 0.048 nan 8.250 nan 0.000 0.506 25 R N 0.991 121.329 120.500 -0.270 0.000 2.091 25 R HA -0.138 4.202 4.340 0.000 0.000 0.238 25 R C 2.272 178.380 176.300 -0.320 0.000 1.136 25 R CA 1.730 57.687 56.100 -0.239 0.000 0.959 25 R CB -0.446 29.740 30.300 -0.189 0.000 0.856 25 R HN 0.217 nan 8.270 nan 0.000 0.437 26 A N 1.863 124.369 122.820 -0.524 0.000 1.892 26 A HA -0.268 4.052 4.320 0.000 0.000 0.218 26 A C 1.551 178.797 177.584 -0.564 0.000 1.188 26 A CA 2.254 53.796 52.037 -0.824 0.000 0.631 26 A CB -0.666 17.227 19.000 -1.845 0.000 0.822 26 A HN 0.279 nan 8.150 nan 0.000 0.447 27 D N -0.676 119.478 120.400 -0.410 0.000 2.092 27 D HA -0.163 4.477 4.640 0.000 0.000 0.193 27 D C 1.945 178.209 176.300 -0.060 0.000 0.994 27 D CA 1.766 55.719 54.000 -0.078 0.000 0.828 27 D CB -0.181 40.610 40.800 -0.016 0.000 0.963 27 D HN 0.378 nan 8.370 nan 0.000 0.450 28 K N 0.746 121.084 120.400 -0.104 0.000 2.147 28 K HA 0.001 4.321 4.320 0.000 0.000 0.205 28 K C 1.757 178.325 176.600 -0.054 0.000 1.049 28 K CA 1.212 57.459 56.287 -0.067 0.000 0.936 28 K CB -0.544 31.908 32.500 -0.079 0.000 0.722 28 K HN 0.105 nan 8.250 nan 0.000 0.446 29 A N 0.289 123.055 122.820 -0.090 0.000 1.865 29 A HA -0.189 4.131 4.320 0.000 0.000 0.217 29 A C 2.164 179.736 177.584 -0.020 0.000 1.191 29 A CA 2.070 54.066 52.037 -0.068 0.000 0.623 29 A CB -0.615 18.317 19.000 -0.114 0.000 0.826 29 A HN 0.373 nan 8.150 nan 0.000 0.444 30 M N -0.352 119.250 119.600 0.003 0.000 2.346 30 M HA -0.054 4.426 4.480 0.000 0.000 0.263 30 M C 1.698 178.026 176.300 0.046 0.000 1.064 30 M CA 1.231 56.565 55.300 0.057 0.000 1.083 30 M CB -0.582 32.098 32.600 0.134 0.000 1.399 30 M HN 0.477 nan 8.290 nan 0.000 0.435 31 I N -1.618 118.971 120.570 0.031 0.000 2.339 31 I HA -0.249 3.921 4.170 0.000 0.000 0.245 31 I C 1.930 178.070 176.117 0.039 0.000 1.096 31 I CA 0.741 62.060 61.300 0.032 0.000 1.408 31 I CB -0.315 37.697 38.000 0.021 0.000 1.092 31 I HN 0.201 nan 8.210 nan 0.000 0.423 32 L N 0.613 121.856 121.223 0.032 0.000 2.042 32 L HA -0.242 4.098 4.340 0.000 0.000 0.210 32 L C 2.525 179.448 176.870 0.087 0.000 1.076 32 L CA 1.570 56.443 54.840 0.055 0.000 0.749 32 L CB -0.491 41.588 42.059 0.034 0.000 0.893 32 L HN 0.230 nan 8.230 nan 0.000 0.432 33 I N -0.534 120.069 120.570 0.054 0.000 2.226 33 I HA -0.319 3.851 4.170 0.000 0.000 0.245 33 I C 2.862 179.033 176.117 0.090 0.000 1.100 33 I CA 1.286 62.619 61.300 0.055 0.000 1.374 33 I CB -0.348 37.665 38.000 0.021 0.000 1.057 33 I HN 0.253 nan 8.210 nan 0.000 0.413 34 R N 1.180 121.720 120.500 0.067 0.000 2.092 34 R HA -0.174 4.166 4.340 0.000 0.000 0.231 34 R C 2.075 178.423 176.300 0.081 0.000 1.119 34 R CA 1.555 57.690 56.100 0.058 0.000 0.970 34 R CB -0.047 30.275 30.300 0.037 0.000 0.864 34 R HN 0.432 nan 8.270 nan 0.000 0.440 35 E N -0.817 119.438 120.200 0.092 0.000 2.107 35 E HA -0.214 4.136 4.350 0.000 0.000 0.191 35 E C 1.951 178.634 176.600 0.138 0.000 0.982 35 E CA 0.787 57.240 56.400 0.088 0.000 0.809 35 E CB -0.290 29.451 29.700 0.069 0.000 0.756 35 E HN 0.463 nan 8.360 nan 0.000 0.459 36 H N 1.523 120.661 119.070 0.112 0.000 2.293 36 H HA -0.085 4.471 4.556 0.000 0.000 0.300 36 H C 2.182 177.687 175.328 0.295 0.000 1.082 36 H CA 1.371 57.549 56.048 0.217 0.000 1.308 36 H CB -0.078 29.780 29.762 0.159 0.000 1.375 36 H HN 0.111 nan 8.280 nan 0.000 0.495 37 L N 0.232 121.688 121.223 0.388 0.000 2.017 37 L HA -0.154 4.186 4.340 0.000 0.000 0.208 37 L C 3.177 180.214 176.870 0.279 0.000 1.073 37 L CA 1.073 56.124 54.840 0.353 0.000 0.745 37 L CB -0.652 41.467 42.059 0.100 0.000 0.894 37 L HN 0.255 nan 8.230 nan 0.000 0.432 38 A N 0.191 123.097 122.820 0.144 0.000 1.917 38 A HA -0.286 4.034 4.320 0.000 0.000 0.219 38 A C 2.435 180.060 177.584 0.069 0.000 1.182 38 A CA 2.286 54.375 52.037 0.086 0.000 0.633 38 A CB -0.510 18.516 19.000 0.042 0.000 0.819 38 A HN 0.392 nan 8.150 nan 0.000 0.448 39 K N -1.344 119.066 120.400 0.017 0.000 1.991 39 K HA -0.170 4.150 4.320 0.000 0.000 0.207 39 K C 1.839 178.324 176.600 -0.192 0.000 1.045 39 K CA 1.372 57.579 56.287 -0.133 0.000 0.937 39 K CB -0.415 31.919 32.500 -0.276 0.000 0.720 39 K HN 0.636 nan 8.250 nan 0.000 0.438 40 H N -1.278 117.767 119.070 -0.041 0.000 2.545 40 H HA -0.059 4.497 4.556 0.000 0.000 0.282 40 H C 0.664 175.887 175.328 -0.174 0.000 1.020 40 H CA 0.911 56.898 56.048 -0.101 0.000 1.243 40 H CB 0.178 29.869 29.762 -0.119 0.000 1.377 40 H HN 0.210 nan 8.280 nan 0.000 0.581 41 F N 0.043 120.025 119.950 0.054 0.000 2.683 41 F HA 0.159 4.686 4.527 0.000 0.000 0.306 41 F C 0.705 176.503 175.800 -0.003 0.000 1.102 41 F CA -0.223 57.797 58.000 0.034 0.000 1.244 41 F CB 0.533 39.556 39.000 0.037 0.000 1.029 41 F HN -0.264 nan 8.300 nan 0.000 0.545 42 S N 0.949 116.698 115.700 0.082 0.000 3.436 42 S HA -0.104 4.367 4.470 0.000 0.000 0.393 42 S C -0.291 174.338 174.600 0.048 0.000 0.914 42 S CA 0.231 58.448 58.200 0.028 0.000 1.317 42 S CB -1.526 61.674 63.200 -0.000 0.000 0.920 42 S HN 0.109 nan 8.310 nan 0.000 0.564 43 V N 0.558 120.503 119.914 0.051 0.000 3.188 43 V HA 0.427 4.547 4.120 0.000 0.000 0.305 43 V C -0.274 175.826 176.094 0.010 0.000 1.232 43 V CA -1.243 61.073 62.300 0.027 0.000 1.043 43 V CB 2.219 34.057 31.823 0.025 0.000 1.068 43 V HN 0.367 nan 8.190 nan 0.000 0.439 44 D N 1.022 121.419 120.400 -0.005 0.000 2.382 44 D HA 0.236 4.876 4.640 0.000 0.000 0.245 44 D C 1.172 177.467 176.300 -0.007 0.000 1.120 44 D CA -0.007 53.989 54.000 -0.007 0.000 0.890 44 D CB 1.111 41.904 40.800 -0.011 0.000 1.201 44 D HN 0.617 nan 8.370 nan 0.000 0.433 45 E N 1.170 121.369 120.200 -0.002 0.000 2.160 45 E HA -0.188 4.162 4.350 0.000 0.000 0.195 45 E C 0.706 177.302 176.600 -0.007 0.000 0.991 45 E CA 0.876 57.277 56.400 0.002 0.000 0.810 45 E CB 0.099 29.804 29.700 0.008 0.000 0.742 45 E HN 0.509 nan 8.360 nan 0.000 0.466 46 D N 0.712 121.106 120.400 -0.010 0.000 2.219 46 D HA -0.097 4.543 4.640 0.000 0.000 0.205 46 D C 1.647 177.931 176.300 -0.025 0.000 0.970 46 D CA 1.006 54.998 54.000 -0.014 0.000 0.851 46 D CB 0.077 40.870 40.800 -0.011 0.000 0.943 46 D HN 0.169 nan 8.370 nan 0.000 0.488 47 A N 0.748 123.547 122.820 -0.034 0.000 2.218 47 A HA 0.147 4.467 4.320 0.000 0.000 0.209 47 A C 1.024 178.560 177.584 -0.080 0.000 1.168 47 A CA -0.061 51.941 52.037 -0.058 0.000 0.804 47 A CB 0.338 19.301 19.000 -0.063 0.000 0.834 47 A HN -0.009 nan 8.150 nan 0.000 0.482 48 V N 1.295 121.172 119.914 -0.061 0.000 2.432 48 V HA 0.270 4.390 4.120 0.000 0.000 0.271 48 V C 0.447 176.503 176.094 -0.063 0.000 1.046 48 V CA -0.383 61.872 62.300 -0.075 0.000 0.945 48 V CB 0.873 32.668 31.823 -0.047 0.000 0.992 48 V HN 0.540 nan 8.190 nan 0.000 0.471 49 R N 5.712 126.164 120.500 -0.080 0.000 2.338 49 R HA 0.596 4.936 4.340 0.000 0.000 0.317 49 R C -1.334 174.938 176.300 -0.046 0.000 0.968 49 R CA -0.678 55.390 56.100 -0.053 0.000 0.849 49 R CB 0.932 31.203 30.300 -0.049 0.000 1.128 49 R HN 0.706 nan 8.270 nan 0.000 0.448 50 L N 4.063 125.272 121.223 -0.025 0.000 2.265 50 L HA 0.283 4.623 4.340 0.000 0.000 0.289 50 L C -0.136 176.729 176.870 -0.008 0.000 1.033 50 L CA -0.871 53.960 54.840 -0.015 0.000 0.814 50 L CB 1.426 43.487 42.059 0.003 0.000 1.203 50 L HN 0.707 nan 8.230 nan 0.000 0.423 51 D N 5.011 125.405 120.400 -0.009 0.000 2.424 51 D HA 0.084 4.724 4.640 0.000 0.000 0.244 51 D C -1.545 174.756 176.300 0.001 0.000 1.134 51 D CA -1.121 52.877 54.000 -0.004 0.000 0.881 51 D CB 1.362 42.161 40.800 -0.002 0.000 1.191 51 D HN 0.244 nan 8.370 nan 0.000 0.445 52 P HA -0.261 nan 4.420 nan 0.000 0.218 52 P C 1.156 178.459 177.300 0.005 0.000 1.147 52 P CA 1.551 64.647 63.100 -0.007 0.000 0.827 52 P CB -0.033 31.656 31.700 -0.018 0.000 0.778 53 S N -0.983 114.721 115.700 0.007 0.000 2.374 53 S HA -0.204 4.266 4.470 0.000 0.000 0.227 53 S C 1.901 176.516 174.600 0.026 0.000 1.037 53 S CA 1.383 59.591 58.200 0.013 0.000 1.024 53 S CB -1.667 61.539 63.200 0.009 0.000 0.861 53 S HN 0.137 nan 8.310 nan 0.000 0.456 54 I N 2.340 122.925 120.570 0.026 0.000 2.315 54 I HA -0.141 4.029 4.170 0.000 0.000 0.248 54 I C 2.776 178.940 176.117 0.078 0.000 1.117 54 I CA 1.426 62.749 61.300 0.038 0.000 1.404 54 I CB -0.636 37.380 38.000 0.025 0.000 1.071 54 I HN 0.344 nan 8.210 nan 0.000 0.419 55 N N 1.349 120.099 118.700 0.084 0.000 2.084 55 N HA -0.217 4.523 4.740 0.000 0.000 0.190 55 N C 1.734 177.365 175.510 0.201 0.000 1.030 55 N CA 1.659 54.799 53.050 0.149 0.000 0.849 55 N CB -0.035 38.476 38.487 0.040 0.000 1.012 55 N HN 0.308 nan 8.380 nan 0.000 0.423 56 E N -0.550 119.709 120.200 0.097 0.000 2.204 56 E HA -0.070 4.280 4.350 0.000 0.000 0.194 56 E C 1.841 178.515 176.600 0.123 0.000 0.989 56 E CA 0.881 57.340 56.400 0.098 0.000 0.824 56 E CB -0.128 29.596 29.700 0.039 0.000 0.756 56 E HN 0.502 nan 8.360 nan 0.000 0.477 57 A N 1.434 124.311 122.820 0.097 0.000 1.873 57 A HA -0.044 4.276 4.320 0.000 0.000 0.215 57 A C 2.385 180.015 177.584 0.078 0.000 1.186 57 A CA 1.498 53.577 52.037 0.069 0.000 0.616 57 A CB -0.579 18.446 19.000 0.041 0.000 0.823 57 A HN 0.285 nan 8.150 nan 0.000 0.442 58 A N -1.788 121.094 122.820 0.104 0.000 1.930 58 A HA -0.100 4.220 4.320 0.000 0.000 0.217 58 A C 1.739 179.327 177.584 0.006 0.000 1.175 58 A CA 1.247 53.307 52.037 0.038 0.000 0.627 58 A CB -0.732 18.286 19.000 0.030 0.000 0.815 58 A HN 0.723 nan 8.150 nan 0.000 0.443 59 W N -0.535 120.760 121.300 -0.008 0.000 3.290 59 W HA 0.423 5.083 4.660 0.000 0.000 0.287 59 W C 2.234 178.751 176.519 -0.004 0.000 1.288 59 W CA -0.018 57.324 57.345 -0.005 0.000 1.725 59 W CB -0.144 29.313 29.460 -0.004 0.000 1.103 59 W HN 0.396 nan 8.180 nan 0.000 0.670 60 A N 1.172 124.095 122.820 0.171 0.000 1.940 60 A HA -0.254 4.066 4.320 0.000 0.000 0.221 60 A C 1.860 179.493 177.584 0.081 0.000 1.190 60 A CA 1.683 53.783 52.037 0.105 0.000 0.647 60 A CB -0.492 18.546 19.000 0.062 0.000 0.821 60 A HN 0.373 nan 8.150 nan 0.000 0.457 61 R N -1.029 119.503 120.500 0.053 0.000 2.586 61 R HA 0.414 4.754 4.340 0.000 0.000 0.306 61 R C 0.662 176.986 176.300 0.039 0.000 1.079 61 R CA 0.356 56.476 56.100 0.035 0.000 1.083 61 R CB -0.121 30.183 30.300 0.007 0.000 1.306 61 R HN 0.761 nan 8.270 nan 0.000 0.567 62 G N 1.005 109.859 108.800 0.090 0.000 2.655 62 G HA2 -0.268 3.692 3.960 0.000 0.000 0.680 62 G HA3 -0.268 3.692 3.960 0.000 0.000 0.680 62 G C -0.137 174.758 174.900 -0.008 0.000 1.302 62 G CA -0.408 44.758 45.100 0.110 0.000 0.872 62 G HN 0.299 nan 8.290 nan 0.000 0.540 63 R N -0.057 120.427 120.500 -0.027 0.000 2.235 63 R HA 0.248 4.588 4.340 0.000 0.000 0.213 63 R C 2.418 178.547 176.300 -0.286 0.000 1.059 63 R CA 1.982 57.873 56.100 -0.349 0.000 0.997 63 R CB -0.334 29.897 30.300 -0.115 0.000 0.884 63 R HN 0.982 nan 8.270 nan 0.000 0.462 64 A N -0.291 122.450 122.820 -0.132 0.000 2.390 64 A HA 0.186 4.506 4.320 0.000 0.000 0.232 64 A C -0.094 177.433 177.584 -0.096 0.000 1.233 64 A CA -0.210 51.766 52.037 -0.101 0.000 0.907 64 A CB 0.420 19.408 19.000 -0.020 0.000 0.967 64 A HN 0.159 nan 8.150 nan 0.000 0.512 65 N N 1.130 119.769 118.700 -0.102 0.000 2.841 65 N HA 0.171 4.911 4.740 0.000 0.000 0.257 65 N C -1.034 174.422 175.510 -0.090 0.000 1.396 65 N CA 0.078 53.082 53.050 -0.076 0.000 0.823 65 N CB 1.138 39.601 38.487 -0.039 0.000 1.162 65 N HN 0.058 nan 8.380 nan 0.000 0.503 66 T N 2.251 116.736 114.554 -0.116 0.000 2.904 66 T HA 0.298 4.648 4.350 0.000 0.000 0.290 66 T C -1.854 172.804 174.700 -0.069 0.000 1.018 66 T CA -0.716 61.316 62.100 -0.113 0.000 1.075 66 T CB 0.979 69.762 68.868 -0.142 0.000 0.986 66 T HN 0.260 nan 8.240 nan 0.000 0.523 67 P HA 0.163 nan 4.420 nan 0.000 0.274 67 P C 0.709 177.985 177.300 -0.041 0.000 1.231 67 P CA -0.377 62.700 63.100 -0.038 0.000 0.790 67 P CB 0.760 32.443 31.700 -0.028 0.000 0.951 68 S N 1.067 116.747 115.700 -0.033 0.000 2.428 68 S HA -0.038 4.432 4.470 0.000 0.000 0.230 68 S C 0.630 175.208 174.600 -0.036 0.000 1.014 68 S CA 0.705 58.885 58.200 -0.032 0.000 0.957 68 S CB -0.332 62.853 63.200 -0.025 0.000 0.784 68 S HN 0.533 nan 8.310 nan 0.000 0.499 69 K N -0.433 119.944 120.400 -0.038 0.000 2.430 69 K HA 0.745 5.065 4.320 0.000 0.000 0.268 69 K C -1.586 174.986 176.600 -0.047 0.000 1.043 69 K CA -0.882 55.377 56.287 -0.048 0.000 0.899 69 K CB 1.939 34.413 32.500 -0.043 0.000 1.472 69 K HN 0.161 nan 8.250 nan 0.000 0.451 70 I N 0.725 121.260 120.570 -0.059 0.000 2.715 70 I HA 0.240 4.410 4.170 0.000 0.000 0.288 70 I C -1.646 174.438 176.117 -0.055 0.000 1.371 70 I CA -0.510 60.761 61.300 -0.048 0.000 1.056 70 I CB 1.682 39.657 38.000 -0.043 0.000 1.339 70 I HN 0.496 nan 8.210 nan 0.000 0.425 71 R N 5.522 126.001 120.500 -0.035 0.000 2.265 71 R HA 0.640 4.980 4.340 0.000 0.000 0.314 71 R C -1.102 175.187 176.300 -0.018 0.000 1.053 71 R CA -0.382 55.701 56.100 -0.027 0.000 0.931 71 R CB 1.811 32.103 30.300 -0.013 0.000 1.024 71 R HN 0.366 nan 8.270 nan 0.000 0.457 72 V N 3.723 123.628 119.914 -0.015 0.000 2.735 72 V HA 0.388 4.508 4.120 0.000 0.000 0.310 72 V C -0.764 175.340 176.094 0.016 0.000 1.061 72 V CA -0.936 61.360 62.300 -0.007 0.000 0.913 72 V CB 2.058 33.868 31.823 -0.022 0.000 1.005 72 V HN 0.683 nan 8.190 nan 0.000 0.428 73 R N 4.370 124.877 120.500 0.011 0.000 2.215 73 R HA 0.782 5.122 4.340 0.000 0.000 0.336 73 R C -0.594 175.702 176.300 -0.008 0.000 0.996 73 R CA -0.081 56.035 56.100 0.027 0.000 0.847 73 R CB 1.130 31.446 30.300 0.027 0.000 1.127 73 R HN 0.835 nan 8.270 nan 0.000 0.465 74 A N 3.096 125.902 122.820 -0.024 0.000 2.374 74 A HA 0.819 5.139 4.320 0.000 0.000 0.317 74 A C -1.192 176.320 177.584 -0.119 0.000 1.094 74 A CA -0.652 51.267 52.037 -0.197 0.000 0.765 74 A CB 1.814 20.463 19.000 -0.584 0.000 1.268 74 A HN 0.803 nan 8.150 nan 0.000 0.438 75 A N 1.360 124.126 122.820 -0.091 0.000 2.355 75 A HA 0.848 5.168 4.320 0.000 0.000 0.324 75 A C -0.121 177.486 177.584 0.037 0.000 1.117 75 A CA -0.710 51.390 52.037 0.105 0.000 0.785 75 A CB 1.037 20.190 19.000 0.256 0.000 1.254 75 A HN 1.009 nan 8.150 nan 0.000 0.453 76 R N 1.185 121.810 120.500 0.207 0.000 2.513 76 R HA 0.728 5.068 4.340 0.000 0.000 0.301 76 R C -1.241 175.191 176.300 0.221 0.000 0.968 76 R CA -0.374 55.784 56.100 0.097 0.000 0.872 76 R CB 0.854 31.320 30.300 0.277 0.000 1.177 76 R HN 1.077 nan 8.270 nan 0.000 0.444 77 F N 0.205 120.182 119.950 0.046 0.000 3.826 77 F HA 0.497 5.024 4.527 0.000 0.000 0.329 77 F C -0.996 174.819 175.800 0.025 0.000 1.070 77 F CA -0.741 57.280 58.000 0.036 0.000 0.835 77 F CB 0.242 39.258 39.000 0.027 0.000 1.686 77 F HN 0.764 nan 8.300 nan 0.000 0.499 78 E N -0.075 120.407 120.200 0.470 0.000 9.117 78 E HA -0.196 4.154 4.350 0.000 0.000 0.474 78 E C 0.372 177.042 176.600 0.118 0.000 1.367 78 E CA 0.970 57.537 56.400 0.278 0.000 2.381 78 E CB -0.066 29.746 29.700 0.187 0.000 1.023 78 E HN 0.842 nan 8.360 nan 0.000 0.272 79 E N 1.258 121.510 120.200 0.087 0.000 2.110 79 E HA -0.173 4.177 4.350 0.000 0.000 0.193 79 E C 1.653 178.270 176.600 0.029 0.000 0.988 79 E CA 1.985 58.416 56.400 0.052 0.000 0.804 79 E CB -0.132 29.594 29.700 0.043 0.000 0.745 79 E HN 0.502 nan 8.360 nan 0.000 0.458 80 E N 0.869 121.078 120.200 0.015 0.000 2.400 80 E HA 0.089 4.439 4.350 0.000 0.000 0.195 80 E C -0.046 176.545 176.600 -0.014 0.000 1.012 80 E CA 0.539 56.938 56.400 -0.001 0.000 0.875 80 E CB 0.106 29.801 29.700 -0.008 0.000 0.859 80 E HN 0.291 nan 8.360 nan 0.000 0.498 81 G N 2.248 111.032 108.800 -0.027 0.000 3.292 81 G HA2 -0.206 3.754 3.960 0.000 0.000 0.636 81 G HA3 -0.206 3.754 3.960 0.000 0.000 0.636 81 G C -0.625 174.215 174.900 -0.100 0.000 1.069 81 G CA 0.263 45.336 45.100 -0.046 0.000 0.890 81 G HN 0.356 nan 8.290 nan 0.000 0.427 82 E N 0.745 120.820 120.200 -0.208 0.000 2.446 82 E HA 0.884 5.234 4.350 0.000 0.000 0.276 82 E C -0.176 176.197 176.600 -0.379 0.000 0.969 82 E CA -0.908 55.334 56.400 -0.265 0.000 0.800 82 E CB 1.804 31.326 29.700 -0.296 0.000 1.341 82 E HN 1.777 nan 8.360 nan 0.000 0.460 83 A N 1.283 123.913 122.820 -0.317 0.000 2.414 83 A HA 0.720 5.040 4.320 0.000 0.000 0.306 83 A C -1.106 176.311 177.584 -0.278 0.000 1.054 83 A CA -0.804 51.029 52.037 -0.340 0.000 0.724 83 A CB 1.002 19.803 19.000 -0.331 0.000 1.267 83 A HN 0.571 nan 8.150 nan 0.000 0.418 84 I N 2.433 122.867 120.570 -0.226 0.000 2.418 84 I HA 0.480 4.650 4.170 0.000 0.000 0.287 84 I C -0.920 175.134 176.117 -0.105 0.000 1.008 84 I CA -0.785 60.450 61.300 -0.107 0.000 1.104 84 I CB 1.962 39.971 38.000 0.015 0.000 1.264 84 I HN 0.395 nan 8.210 nan 0.000 0.438 85 V N 5.417 125.274 119.914 -0.095 0.000 2.864 85 V HA 0.640 4.760 4.120 0.000 0.000 0.314 85 V C -0.433 175.638 176.094 -0.038 0.000 1.073 85 V CA -0.594 61.654 62.300 -0.087 0.000 0.956 85 V CB 2.093 33.849 31.823 -0.112 0.000 1.023 85 V HN 0.911 nan 8.190 nan 0.000 0.435 86 E N 1.984 122.169 120.200 -0.025 0.000 2.454 86 E HA 0.821 5.171 4.350 0.000 0.000 0.279 86 E C -0.481 176.117 176.600 -0.004 0.000 1.029 86 E CA -0.887 55.508 56.400 -0.008 0.000 0.831 86 E CB 1.898 31.598 29.700 -0.000 0.000 1.405 86 E HN 0.829 nan 8.360 nan 0.000 0.463 87 A N 0.565 123.386 122.820 0.002 0.000 2.261 87 A HA 0.430 4.750 4.320 0.000 0.000 0.275 87 A C -0.127 177.460 177.584 0.005 0.000 1.246 87 A CA 0.122 52.161 52.037 0.004 0.000 0.810 87 A CB 0.053 19.058 19.000 0.008 0.000 1.168 87 A HN 0.662 nan 8.150 nan 0.000 0.506 88 E N 0.000 120.203 120.200 0.005 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.404 56.400 0.007 0.000 0.976 88 E CB 0.000 29.705 29.700 0.008 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440