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 1vqk_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 0.000 176.723 176.600 0.204 0.000 1.382 7 E CA 0.000 56.546 56.400 0.243 0.000 0.976 7 E CB 0.000 29.793 29.700 0.155 0.000 0.812 8 R N 2.566 123.224 120.500 0.263 0.000 2.728 8 R HA 0.479 4.819 4.340 0.000 0.000 0.274 8 R C -1.987 174.435 176.300 0.204 0.000 1.032 8 R CA -0.676 55.539 56.100 0.193 0.000 0.866 8 R CB 1.473 31.855 30.300 0.136 0.000 1.263 8 R HN 0.236 nan 8.270 nan 0.000 0.475 9 V N 2.692 122.681 119.914 0.126 0.000 2.394 9 V HA 0.492 4.612 4.120 0.000 0.000 0.282 9 V C -0.377 175.772 176.094 0.092 0.000 1.031 9 V CA -0.431 61.927 62.300 0.096 0.000 0.881 9 V CB 1.435 33.290 31.823 0.055 0.000 0.982 9 V HN 0.486 nan 8.190 nan 0.000 0.451 10 V N 3.547 123.518 119.914 0.095 0.000 2.823 10 V HA 0.505 4.625 4.120 0.000 0.000 0.312 10 V C 0.014 176.102 176.094 -0.009 0.000 1.072 10 V CA -0.592 61.748 62.300 0.066 0.000 0.937 10 V CB 2.664 34.582 31.823 0.159 0.000 1.013 10 V HN 0.846 nan 8.190 nan 0.000 0.430 11 T N 5.414 119.938 114.554 -0.049 0.000 2.801 11 T HA 0.486 4.836 4.350 0.000 0.000 0.306 11 T C -0.250 174.328 174.700 -0.203 0.000 1.020 11 T CA -0.243 61.803 62.100 -0.091 0.000 0.948 11 T CB 0.146 68.981 68.868 -0.056 0.000 0.962 11 T HN 0.295 nan 8.240 nan 0.000 0.465 12 I N 6.765 127.169 120.570 -0.277 0.000 2.337 12 I HA 0.272 4.442 4.170 0.000 0.000 0.291 12 I C -1.989 173.979 176.117 -0.249 0.000 1.046 12 I CA -3.704 57.314 61.300 -0.469 0.000 1.324 12 I CB 0.225 37.978 38.000 -0.411 0.000 1.409 12 I HN 0.289 nan 8.210 nan 0.000 0.494 13 P HA 0.268 nan 4.420 nan 0.000 0.286 13 P C -0.056 177.209 177.300 -0.058 0.000 1.269 13 P CA -0.302 62.751 63.100 -0.079 0.000 0.787 13 P CB 1.601 33.286 31.700 -0.025 0.000 0.920 14 L N 3.284 124.477 121.223 -0.049 0.000 2.910 14 L HA 0.258 4.598 4.340 0.000 0.000 0.252 14 L C 2.307 179.158 176.870 -0.032 0.000 1.195 14 L CA -0.256 54.559 54.840 -0.042 0.000 1.003 14 L CB -0.356 41.669 42.059 -0.056 0.000 1.328 14 L HN 0.320 nan 8.230 nan 0.000 0.540 15 R N -1.039 119.448 120.500 -0.022 0.000 2.200 15 R HA -0.139 4.201 4.340 0.000 0.000 0.234 15 R C 0.688 176.979 176.300 -0.015 0.000 1.127 15 R CA 1.368 57.457 56.100 -0.018 0.000 0.989 15 R CB -0.412 29.883 30.300 -0.010 0.000 0.869 15 R HN 0.163 nan 8.270 nan 0.000 0.459 16 D N 1.143 121.539 120.400 -0.007 0.000 2.371 16 D HA 0.029 4.669 4.640 0.000 0.000 0.221 16 D C 1.571 177.860 176.300 -0.019 0.000 0.986 16 D CA 1.039 55.036 54.000 -0.005 0.000 0.899 16 D CB 0.246 41.053 40.800 0.011 0.000 0.902 16 D HN 0.467 nan 8.370 nan 0.000 0.530 17 A N 0.434 123.235 122.820 -0.033 0.000 2.119 17 A HA -0.096 4.224 4.320 0.000 0.000 0.217 17 A C 2.029 179.580 177.584 -0.055 0.000 1.153 17 A CA 0.460 52.465 52.037 -0.053 0.000 0.692 17 A CB -0.234 18.721 19.000 -0.075 0.000 0.799 17 A HN 0.097 nan 8.150 nan 0.000 0.458 18 R N -0.377 120.098 120.500 -0.041 0.000 2.293 18 R HA -0.033 4.307 4.340 0.000 0.000 0.219 18 R C 2.046 178.328 176.300 -0.030 0.000 1.091 18 R CA 0.819 56.897 56.100 -0.036 0.000 1.004 18 R CB -0.301 29.983 30.300 -0.026 0.000 0.865 18 R HN 0.503 nan 8.270 nan 0.000 0.469 19 A N 0.856 123.659 122.820 -0.027 0.000 2.067 19 A HA -0.073 4.247 4.320 0.000 0.000 0.217 19 A C 0.864 178.431 177.584 -0.028 0.000 1.156 19 A CA 0.344 52.369 52.037 -0.021 0.000 0.683 19 A CB 0.034 19.025 19.000 -0.015 0.000 0.808 19 A HN 0.168 nan 8.150 nan 0.000 0.455 20 E N 0.856 121.029 120.200 -0.045 0.000 2.319 20 E HA 0.376 4.726 4.350 0.000 0.000 0.268 20 E C -2.515 174.042 176.600 -0.072 0.000 1.050 20 E CA -2.620 53.742 56.400 -0.062 0.000 0.878 20 E CB 0.673 30.321 29.700 -0.086 0.000 1.066 20 E HN 0.108 nan 8.360 nan 0.000 0.406 21 P HA -0.051 nan 4.420 nan 0.000 0.265 21 P C -0.205 177.033 177.300 -0.104 0.000 1.187 21 P CA 0.090 63.160 63.100 -0.050 0.000 0.766 21 P CB 0.563 32.261 31.700 -0.003 0.000 0.820 22 N N 1.759 120.454 118.700 -0.009 0.000 2.272 22 N HA -0.176 4.564 4.740 0.000 0.000 0.185 22 N C 1.589 177.081 175.510 -0.029 0.000 1.014 22 N CA 1.250 54.288 53.050 -0.021 0.000 0.870 22 N CB -0.767 37.730 38.487 0.016 0.000 0.975 22 N HN 0.670 nan 8.380 nan 0.000 0.433 23 H N 0.038 119.084 119.070 -0.041 0.000 2.556 23 H HA 0.163 4.719 4.556 0.000 0.000 0.268 23 H C 0.068 175.359 175.328 -0.061 0.000 0.996 23 H CA 0.534 56.558 56.048 -0.040 0.000 1.157 23 H CB 0.009 29.761 29.762 -0.016 0.000 1.355 23 H HN 0.178 nan 8.280 nan 0.000 0.597 24 K N 0.768 120.879 120.400 -0.482 0.000 2.592 24 K HA 0.264 4.584 4.320 0.000 0.000 0.203 24 K C 1.448 177.866 176.600 -0.305 0.000 1.070 24 K CA -0.327 55.726 56.287 -0.391 0.000 1.062 24 K CB 0.924 33.156 32.500 -0.446 0.000 0.814 24 K HN 0.036 nan 8.250 nan 0.000 0.502 25 R N 1.095 121.431 120.500 -0.272 0.000 2.091 25 R HA -0.142 4.198 4.340 0.000 0.000 0.238 25 R C 2.295 178.404 176.300 -0.320 0.000 1.136 25 R CA 1.729 57.685 56.100 -0.240 0.000 0.959 25 R CB -0.468 29.719 30.300 -0.189 0.000 0.856 25 R HN 0.238 nan 8.270 nan 0.000 0.437 26 A N 1.852 124.360 122.820 -0.519 0.000 1.873 26 A HA -0.275 4.045 4.320 0.000 0.000 0.218 26 A C 1.563 178.813 177.584 -0.556 0.000 1.193 26 A CA 2.275 53.831 52.037 -0.802 0.000 0.629 26 A CB -0.729 17.190 19.000 -1.802 0.000 0.826 26 A HN 0.302 nan 8.150 nan 0.000 0.447 27 D N -0.653 119.496 120.400 -0.420 0.000 2.106 27 D HA -0.182 4.458 4.640 0.000 0.000 0.191 27 D C 1.940 178.196 176.300 -0.074 0.000 0.997 27 D CA 1.807 55.751 54.000 -0.095 0.000 0.834 27 D CB -0.173 40.610 40.800 -0.030 0.000 0.956 27 D HN 0.386 nan 8.370 nan 0.000 0.448 28 K N 0.712 121.044 120.400 -0.114 0.000 2.097 28 K HA -0.013 4.307 4.320 0.000 0.000 0.206 28 K C 1.788 178.351 176.600 -0.063 0.000 1.049 28 K CA 1.262 57.504 56.287 -0.075 0.000 0.933 28 K CB -0.563 31.886 32.500 -0.085 0.000 0.717 28 K HN 0.118 nan 8.250 nan 0.000 0.442 29 A N 0.244 123.004 122.820 -0.101 0.000 1.865 29 A HA -0.191 4.129 4.320 0.000 0.000 0.217 29 A C 2.178 179.742 177.584 -0.034 0.000 1.191 29 A CA 2.065 54.054 52.037 -0.080 0.000 0.623 29 A CB -0.605 18.320 19.000 -0.126 0.000 0.826 29 A HN 0.385 nan 8.150 nan 0.000 0.444 30 M N -0.292 119.299 119.600 -0.015 0.000 2.267 30 M HA -0.052 4.428 4.480 0.000 0.000 0.263 30 M C 1.710 178.030 176.300 0.033 0.000 1.063 30 M CA 1.310 56.634 55.300 0.041 0.000 1.090 30 M CB -0.558 32.112 32.600 0.116 0.000 1.392 30 M HN 0.472 nan 8.290 nan 0.000 0.422 31 I N -1.549 119.033 120.570 0.020 0.000 2.333 31 I HA -0.254 3.916 4.170 0.000 0.000 0.246 31 I C 1.960 178.095 176.117 0.030 0.000 1.106 31 I CA 0.770 62.084 61.300 0.023 0.000 1.411 31 I CB -0.368 37.641 38.000 0.014 0.000 1.082 31 I HN 0.216 nan 8.210 nan 0.000 0.420 32 L N 0.625 121.863 121.223 0.024 0.000 2.042 32 L HA -0.241 4.099 4.340 0.000 0.000 0.210 32 L C 2.552 179.469 176.870 0.077 0.000 1.076 32 L CA 1.573 56.441 54.840 0.047 0.000 0.749 32 L CB -0.493 41.582 42.059 0.027 0.000 0.893 32 L HN 0.225 nan 8.230 nan 0.000 0.432 33 I N -0.467 120.129 120.570 0.042 0.000 2.163 33 I HA -0.347 3.823 4.170 0.000 0.000 0.243 33 I C 2.886 179.047 176.117 0.072 0.000 1.085 33 I CA 1.398 62.722 61.300 0.041 0.000 1.347 33 I CB -0.365 37.639 38.000 0.008 0.000 1.044 33 I HN 0.264 nan 8.210 nan 0.000 0.408 34 R N 1.147 121.677 120.500 0.050 0.000 2.081 34 R HA -0.190 4.150 4.340 0.000 0.000 0.235 34 R C 2.100 178.438 176.300 0.063 0.000 1.131 34 R CA 1.697 57.821 56.100 0.040 0.000 0.960 34 R CB -0.101 30.213 30.300 0.024 0.000 0.856 34 R HN 0.439 nan 8.270 nan 0.000 0.436 35 E N -0.832 119.415 120.200 0.078 0.000 2.106 35 E HA -0.221 4.129 4.350 0.000 0.000 0.192 35 E C 1.990 178.665 176.600 0.125 0.000 0.984 35 E CA 0.821 57.268 56.400 0.077 0.000 0.806 35 E CB -0.285 29.453 29.700 0.063 0.000 0.750 35 E HN 0.481 nan 8.360 nan 0.000 0.458 36 H N 1.305 120.432 119.070 0.096 0.000 2.321 36 H HA -0.068 4.488 4.556 0.000 0.000 0.300 36 H C 2.184 177.674 175.328 0.270 0.000 1.087 36 H CA 1.282 57.448 56.048 0.197 0.000 1.319 36 H CB 0.014 29.858 29.762 0.136 0.000 1.379 36 H HN 0.119 nan 8.280 nan 0.000 0.501 37 L N 0.084 121.491 121.223 0.308 0.000 2.056 37 L HA -0.128 4.212 4.340 0.000 0.000 0.207 37 L C 3.133 180.126 176.870 0.204 0.000 1.078 37 L CA 0.967 55.944 54.840 0.228 0.000 0.749 37 L CB -0.600 41.443 42.059 -0.027 0.000 0.901 37 L HN 0.231 nan 8.230 nan 0.000 0.433 38 A N 0.192 123.077 122.820 0.107 0.000 1.908 38 A HA -0.271 4.049 4.320 0.000 0.000 0.218 38 A C 2.434 180.057 177.584 0.066 0.000 1.181 38 A CA 2.172 54.250 52.037 0.069 0.000 0.627 38 A CB -0.467 18.551 19.000 0.031 0.000 0.818 38 A HN 0.370 nan 8.150 nan 0.000 0.445 39 K N -1.258 119.156 120.400 0.023 0.000 1.991 39 K HA -0.170 4.150 4.320 0.000 0.000 0.207 39 K C 1.881 178.391 176.600 -0.151 0.000 1.045 39 K CA 1.367 57.585 56.287 -0.115 0.000 0.937 39 K CB -0.422 31.922 32.500 -0.259 0.000 0.720 39 K HN 0.635 nan 8.250 nan 0.000 0.438 40 H N -1.254 117.827 119.070 0.020 0.000 2.521 40 H HA -0.076 4.480 4.556 0.000 0.000 0.286 40 H C 0.877 176.205 175.328 0.001 0.000 1.034 40 H CA 0.975 57.033 56.048 0.015 0.000 1.278 40 H CB 0.168 29.953 29.762 0.038 0.000 1.386 40 H HN 0.209 nan 8.280 nan 0.000 0.567 41 F N 0.167 120.154 119.950 0.063 0.000 2.661 41 F HA 0.157 4.684 4.527 0.000 0.000 0.306 41 F C 0.722 176.523 175.800 0.002 0.000 1.094 41 F CA -0.255 57.769 58.000 0.041 0.000 1.254 41 F CB 0.441 39.467 39.000 0.043 0.000 1.040 41 F HN -0.251 nan 8.300 nan 0.000 0.562 42 S N 0.796 116.558 115.700 0.103 0.000 3.484 42 S HA -0.095 4.375 4.470 0.000 0.000 0.384 42 S C -0.314 174.316 174.600 0.050 0.000 0.932 42 S CA 0.240 58.461 58.200 0.036 0.000 1.293 42 S CB -1.665 61.537 63.200 0.004 0.000 0.919 42 S HN 0.092 nan 8.310 nan 0.000 0.540 43 V N 0.413 120.358 119.914 0.052 0.000 3.188 43 V HA 0.420 4.540 4.120 0.000 0.000 0.305 43 V C -0.258 175.841 176.094 0.009 0.000 1.232 43 V CA -1.265 61.051 62.300 0.027 0.000 1.043 43 V CB 2.267 34.107 31.823 0.028 0.000 1.068 43 V HN 0.394 nan 8.190 nan 0.000 0.439 44 D N 0.912 121.309 120.400 -0.005 0.000 2.345 44 D HA 0.249 4.889 4.640 0.000 0.000 0.247 44 D C 1.135 177.429 176.300 -0.011 0.000 1.108 44 D CA -0.065 53.930 54.000 -0.009 0.000 0.894 44 D CB 1.030 41.822 40.800 -0.012 0.000 1.203 44 D HN 0.619 nan 8.370 nan 0.000 0.430 45 E N 1.114 121.311 120.200 -0.006 0.000 2.160 45 E HA -0.224 4.126 4.350 0.000 0.000 0.195 45 E C 0.645 177.238 176.600 -0.012 0.000 0.991 45 E CA 1.179 57.577 56.400 -0.004 0.000 0.810 45 E CB -0.043 29.659 29.700 0.003 0.000 0.742 45 E HN 0.519 nan 8.360 nan 0.000 0.466 46 D N 0.895 121.287 120.400 -0.014 0.000 2.218 46 D HA -0.104 4.536 4.640 0.000 0.000 0.204 46 D C 1.568 177.851 176.300 -0.028 0.000 0.976 46 D CA 1.214 55.205 54.000 -0.017 0.000 0.853 46 D CB 0.004 40.796 40.800 -0.014 0.000 0.939 46 D HN 0.206 nan 8.370 nan 0.000 0.481 47 A N 0.278 123.076 122.820 -0.036 0.000 2.275 47 A HA 0.197 4.517 4.320 0.000 0.000 0.212 47 A C 0.595 178.131 177.584 -0.080 0.000 1.201 47 A CA -0.132 51.870 52.037 -0.059 0.000 0.843 47 A CB 0.273 19.235 19.000 -0.063 0.000 0.873 47 A HN 0.056 nan 8.150 nan 0.000 0.492 48 V N 1.321 121.198 119.914 -0.063 0.000 2.406 48 V HA 0.291 4.411 4.120 0.000 0.000 0.272 48 V C 0.397 176.451 176.094 -0.066 0.000 1.043 48 V CA -0.458 61.796 62.300 -0.078 0.000 0.915 48 V CB 0.838 32.626 31.823 -0.058 0.000 0.988 48 V HN 0.583 nan 8.190 nan 0.000 0.466 49 R N 6.037 126.489 120.500 -0.080 0.000 2.255 49 R HA 0.593 4.933 4.340 0.000 0.000 0.326 49 R C -1.291 174.981 176.300 -0.047 0.000 0.986 49 R CA -0.545 55.523 56.100 -0.053 0.000 0.847 49 R CB 0.816 31.087 30.300 -0.048 0.000 1.111 49 R HN 0.695 nan 8.270 nan 0.000 0.452 50 L N 4.113 125.319 121.223 -0.027 0.000 2.272 50 L HA 0.293 4.633 4.340 0.000 0.000 0.289 50 L C -0.154 176.711 176.870 -0.009 0.000 1.032 50 L CA -0.885 53.944 54.840 -0.018 0.000 0.810 50 L CB 1.445 43.504 42.059 -0.001 0.000 1.205 50 L HN 0.755 nan 8.230 nan 0.000 0.422 51 D N 4.929 125.324 120.400 -0.008 0.000 2.389 51 D HA 0.108 4.748 4.640 0.000 0.000 0.247 51 D C -1.570 174.732 176.300 0.002 0.000 1.128 51 D CA -1.194 52.805 54.000 -0.002 0.000 0.884 51 D CB 1.444 42.244 40.800 0.001 0.000 1.194 51 D HN 0.236 nan 8.370 nan 0.000 0.441 52 P HA -0.269 nan 4.420 nan 0.000 0.218 52 P C 1.185 178.489 177.300 0.007 0.000 1.150 52 P CA 1.623 64.720 63.100 -0.005 0.000 0.841 52 P CB -0.036 31.654 31.700 -0.016 0.000 0.784 53 S N -0.840 114.865 115.700 0.008 0.000 2.374 53 S HA -0.219 4.251 4.470 0.000 0.000 0.227 53 S C 1.912 176.528 174.600 0.026 0.000 1.037 53 S CA 1.490 59.699 58.200 0.014 0.000 1.024 53 S CB -1.740 61.466 63.200 0.010 0.000 0.861 53 S HN 0.128 nan 8.310 nan 0.000 0.456 54 I N 2.421 123.006 120.570 0.025 0.000 2.286 54 I HA -0.164 4.006 4.170 0.000 0.000 0.248 54 I C 2.788 178.950 176.117 0.074 0.000 1.115 54 I CA 1.454 62.775 61.300 0.035 0.000 1.392 54 I CB -0.644 37.369 38.000 0.021 0.000 1.065 54 I HN 0.345 nan 8.210 nan 0.000 0.418 55 N N 1.309 120.058 118.700 0.082 0.000 2.058 55 N HA -0.217 4.523 4.740 0.000 0.000 0.191 55 N C 1.740 177.368 175.510 0.198 0.000 1.037 55 N CA 1.699 54.837 53.050 0.147 0.000 0.848 55 N CB -0.054 38.461 38.487 0.046 0.000 1.021 55 N HN 0.310 nan 8.380 nan 0.000 0.422 56 E N -0.422 119.836 120.200 0.097 0.000 2.153 56 E HA -0.097 4.253 4.350 0.000 0.000 0.194 56 E C 1.883 178.556 176.600 0.121 0.000 0.988 56 E CA 0.910 57.368 56.400 0.097 0.000 0.811 56 E CB -0.156 29.567 29.700 0.039 0.000 0.746 56 E HN 0.494 nan 8.360 nan 0.000 0.466 57 A N 1.565 124.441 122.820 0.093 0.000 1.858 57 A HA -0.106 4.214 4.320 0.000 0.000 0.216 57 A C 2.412 180.041 177.584 0.075 0.000 1.190 57 A CA 1.685 53.762 52.037 0.066 0.000 0.617 57 A CB -0.707 18.317 19.000 0.039 0.000 0.827 57 A HN 0.295 nan 8.150 nan 0.000 0.443 58 A N -2.052 120.825 122.820 0.096 0.000 1.969 58 A HA -0.105 4.215 4.320 0.000 0.000 0.218 58 A C 1.741 179.327 177.584 0.002 0.000 1.169 58 A CA 1.249 53.304 52.037 0.029 0.000 0.635 58 A CB -0.722 18.284 19.000 0.011 0.000 0.810 58 A HN 0.732 nan 8.150 nan 0.000 0.445 59 W N -0.641 120.652 121.300 -0.011 0.000 3.290 59 W HA 0.422 5.082 4.660 -0.000 0.000 0.287 59 W C 2.218 178.734 176.519 -0.005 0.000 1.288 59 W CA 0.006 57.347 57.345 -0.008 0.000 1.725 59 W CB -0.071 29.385 29.460 -0.007 0.000 1.103 59 W HN 0.392 nan 8.180 nan 0.000 0.670 60 A N 1.188 124.112 122.820 0.174 0.000 1.915 60 A HA -0.260 4.060 4.320 0.000 0.000 0.220 60 A C 1.852 179.486 177.584 0.083 0.000 1.198 60 A CA 1.713 53.814 52.037 0.106 0.000 0.647 60 A CB -0.502 18.535 19.000 0.062 0.000 0.825 60 A HN 0.376 nan 8.150 nan 0.000 0.456 61 R N -0.975 119.559 120.500 0.056 0.000 2.586 61 R HA 0.413 4.753 4.340 0.000 0.000 0.306 61 R C 0.733 177.061 176.300 0.047 0.000 1.079 61 R CA 0.342 56.465 56.100 0.038 0.000 1.083 61 R CB -0.187 30.118 30.300 0.008 0.000 1.306 61 R HN 0.772 nan 8.270 nan 0.000 0.567 62 G N 1.129 109.992 108.800 0.104 0.000 2.685 62 G HA2 -0.290 3.670 3.960 0.000 0.000 0.387 62 G HA3 -0.290 3.670 3.960 0.000 0.000 0.387 62 G C -0.042 174.866 174.900 0.013 0.000 1.324 62 G CA -0.289 44.894 45.100 0.138 0.000 0.878 62 G HN 0.318 nan 8.290 nan 0.000 0.527 63 R N -0.053 120.446 120.500 -0.003 0.000 2.235 63 R HA 0.221 4.561 4.340 0.000 0.000 0.213 63 R C 2.499 178.634 176.300 -0.275 0.000 1.059 63 R CA 2.017 57.919 56.100 -0.330 0.000 0.997 63 R CB -0.365 29.884 30.300 -0.085 0.000 0.884 63 R HN 0.991 nan 8.270 nan 0.000 0.462 64 A N -0.140 122.605 122.820 -0.124 0.000 2.348 64 A HA 0.182 4.502 4.320 0.000 0.000 0.224 64 A C -0.328 177.198 177.584 -0.096 0.000 1.227 64 A CA -0.221 51.760 52.037 -0.095 0.000 0.885 64 A CB 0.335 19.326 19.000 -0.015 0.000 0.933 64 A HN 0.160 nan 8.150 nan 0.000 0.506 65 N N 0.775 119.410 118.700 -0.109 0.000 2.540 65 N HA 0.271 5.011 4.740 0.000 0.000 0.275 65 N C -1.299 174.148 175.510 -0.104 0.000 1.053 65 N CA 0.056 53.056 53.050 -0.083 0.000 0.876 65 N CB 1.673 40.134 38.487 -0.043 0.000 1.284 65 N HN 0.011 nan 8.380 nan 0.000 0.518 66 T N 2.265 116.754 114.554 -0.110 0.000 2.902 66 T HA 0.488 4.838 4.350 0.000 0.000 0.283 66 T C -2.133 172.526 174.700 -0.069 0.000 1.009 66 T CA -1.101 60.934 62.100 -0.110 0.000 1.051 66 T CB 1.658 70.447 68.868 -0.132 0.000 0.999 66 T HN 0.278 nan 8.240 nan 0.000 0.474 67 P HA 0.156 nan 4.420 nan 0.000 0.275 67 P C 0.867 178.141 177.300 -0.044 0.000 1.228 67 P CA -0.324 62.752 63.100 -0.040 0.000 0.786 67 P CB 0.844 32.526 31.700 -0.030 0.000 0.927 68 S N 2.096 117.774 115.700 -0.036 0.000 2.399 68 S HA -0.122 4.348 4.470 0.000 0.000 0.231 68 S C 0.621 175.196 174.600 -0.041 0.000 1.022 68 S CA 0.837 59.015 58.200 -0.036 0.000 0.983 68 S CB -0.462 62.721 63.200 -0.027 0.000 0.803 68 S HN 0.614 nan 8.310 nan 0.000 0.480 69 K N -0.470 119.905 120.400 -0.043 0.000 2.466 69 K HA 0.763 5.083 4.320 0.000 0.000 0.277 69 K C -1.476 175.093 176.600 -0.053 0.000 1.039 69 K CA -0.942 55.312 56.287 -0.055 0.000 0.904 69 K CB 1.794 34.263 32.500 -0.051 0.000 1.506 69 K HN 0.173 nan 8.250 nan 0.000 0.441 70 I N 0.567 121.098 120.570 -0.066 0.000 2.685 70 I HA 0.275 4.445 4.170 0.000 0.000 0.289 70 I C -1.588 174.495 176.117 -0.057 0.000 1.292 70 I CA -0.631 60.638 61.300 -0.052 0.000 1.050 70 I CB 1.876 39.848 38.000 -0.046 0.000 1.301 70 I HN 0.523 nan 8.210 nan 0.000 0.425 71 R N 5.529 126.007 120.500 -0.035 0.000 2.265 71 R HA 0.647 4.987 4.340 0.000 0.000 0.314 71 R C -1.159 175.130 176.300 -0.019 0.000 1.053 71 R CA -0.446 55.638 56.100 -0.027 0.000 0.931 71 R CB 1.847 32.139 30.300 -0.013 0.000 1.024 71 R HN 0.366 nan 8.270 nan 0.000 0.457 72 V N 3.673 123.579 119.914 -0.015 0.000 2.709 72 V HA 0.369 4.489 4.120 0.000 0.000 0.308 72 V C -0.759 175.343 176.094 0.013 0.000 1.062 72 V CA -0.911 61.383 62.300 -0.010 0.000 0.901 72 V CB 2.098 33.903 31.823 -0.030 0.000 1.003 72 V HN 0.681 nan 8.190 nan 0.000 0.425 73 R N 4.317 124.824 120.500 0.012 0.000 2.229 73 R HA 0.792 5.132 4.340 0.000 0.000 0.332 73 R C -0.604 175.700 176.300 0.007 0.000 0.989 73 R CA -0.071 56.050 56.100 0.034 0.000 0.842 73 R CB 1.189 31.510 30.300 0.034 0.000 1.119 73 R HN 0.831 nan 8.270 nan 0.000 0.456 74 A N 3.086 125.912 122.820 0.010 0.000 2.401 74 A HA 0.817 5.137 4.320 0.000 0.000 0.310 74 A C -1.292 176.311 177.584 0.031 0.000 1.075 74 A CA -0.661 51.299 52.037 -0.129 0.000 0.746 74 A CB 1.870 20.529 19.000 -0.568 0.000 1.277 74 A HN 0.805 nan 8.150 nan 0.000 0.425 75 A N 1.430 124.280 122.820 0.050 0.000 2.365 75 A HA 0.817 5.137 4.320 0.000 0.000 0.318 75 A C -0.165 177.559 177.584 0.234 0.000 1.091 75 A CA -0.682 51.499 52.037 0.240 0.000 0.763 75 A CB 1.005 20.183 19.000 0.297 0.000 1.248 75 A HN 1.002 nan 8.150 nan 0.000 0.442 76 R N 1.562 122.276 120.500 0.357 0.000 2.494 76 R HA 0.756 5.096 4.340 0.000 0.000 0.305 76 R C -1.115 175.371 176.300 0.310 0.000 0.959 76 R CA -0.349 55.890 56.100 0.231 0.000 0.864 76 R CB 0.739 31.255 30.300 0.361 0.000 1.159 76 R HN 1.043 nan 8.270 nan 0.000 0.446 77 F N 0.099 120.090 119.950 0.069 0.000 3.652 77 F HA 0.485 5.012 4.527 0.000 0.000 0.329 77 F C -1.088 174.733 175.800 0.034 0.000 1.092 77 F CA -0.841 57.188 58.000 0.048 0.000 0.841 77 F CB 0.331 39.355 39.000 0.039 0.000 1.621 77 F HN 0.760 nan 8.300 nan 0.000 0.495 78 E N 0.008 120.458 120.200 0.418 0.000 8.961 78 E HA -0.192 4.158 4.350 0.000 0.000 0.470 78 E C 0.382 177.042 176.600 0.099 0.000 1.290 78 E CA 0.886 57.429 56.400 0.238 0.000 2.247 78 E CB 0.028 29.791 29.700 0.104 0.000 1.017 78 E HN 0.843 nan 8.360 nan 0.000 0.265 79 E N 1.665 121.910 120.200 0.076 0.000 2.085 79 E HA -0.215 4.135 4.350 0.000 0.000 0.194 79 E C 1.671 178.285 176.600 0.023 0.000 0.994 79 E CA 2.094 58.521 56.400 0.046 0.000 0.801 79 E CB -0.199 29.525 29.700 0.039 0.000 0.743 79 E HN 0.527 nan 8.360 nan 0.000 0.453 80 E N 1.022 121.227 120.200 0.008 0.000 2.371 80 E HA 0.051 4.401 4.350 0.000 0.000 0.194 80 E C -0.005 176.584 176.600 -0.018 0.000 1.012 80 E CA 0.602 56.998 56.400 -0.006 0.000 0.860 80 E CB -0.019 29.673 29.700 -0.014 0.000 0.811 80 E HN 0.315 nan 8.360 nan 0.000 0.502 81 G N 1.981 110.762 108.800 -0.031 0.000 3.405 81 G HA2 -0.184 3.776 3.960 0.000 0.000 0.676 81 G HA3 -0.184 3.776 3.960 0.000 0.000 0.676 81 G C -0.727 174.117 174.900 -0.093 0.000 1.039 81 G CA 0.205 45.278 45.100 -0.044 0.000 0.855 81 G HN 0.331 nan 8.290 nan 0.000 0.443 82 E N 0.464 120.550 120.200 -0.189 0.000 2.430 82 E HA 0.880 5.230 4.350 0.000 0.000 0.279 82 E C -0.211 176.184 176.600 -0.342 0.000 1.003 82 E CA -0.669 55.588 56.400 -0.238 0.000 0.801 82 E CB 1.331 30.874 29.700 -0.262 0.000 1.313 82 E HN 1.821 nan 8.360 nan 0.000 0.459 83 A N 1.540 124.197 122.820 -0.271 0.000 2.386 83 A HA 0.771 5.091 4.320 0.000 0.000 0.311 83 A C -0.969 176.475 177.584 -0.234 0.000 1.068 83 A CA -0.833 51.038 52.037 -0.277 0.000 0.743 83 A CB 0.842 19.671 19.000 -0.286 0.000 1.258 83 A HN 0.585 nan 8.150 nan 0.000 0.429 84 I N 2.300 122.771 120.570 -0.165 0.000 2.406 84 I HA 0.505 4.675 4.170 0.000 0.000 0.290 84 I C -0.859 175.213 176.117 -0.074 0.000 0.999 84 I CA -0.781 60.478 61.300 -0.068 0.000 1.124 84 I CB 1.924 39.960 38.000 0.060 0.000 1.289 84 I HN 0.373 nan 8.210 nan 0.000 0.441 85 V N 5.416 125.283 119.914 -0.077 0.000 2.914 85 V HA 0.620 4.740 4.120 0.000 0.000 0.314 85 V C -0.491 175.582 176.094 -0.034 0.000 1.084 85 V CA -0.581 61.672 62.300 -0.079 0.000 0.963 85 V CB 2.194 33.946 31.823 -0.119 0.000 1.025 85 V HN 0.927 nan 8.190 nan 0.000 0.432 86 E N 1.771 121.957 120.200 -0.023 0.000 2.447 86 E HA 0.814 5.164 4.350 0.000 0.000 0.279 86 E C -0.536 176.061 176.600 -0.004 0.000 1.053 86 E CA -0.892 55.505 56.400 -0.007 0.000 0.840 86 E CB 1.843 31.545 29.700 0.004 0.000 1.409 86 E HN 0.841 nan 8.360 nan 0.000 0.461 87 A N 0.513 123.335 122.820 0.002 0.000 2.281 87 A HA 0.422 4.742 4.320 0.000 0.000 0.271 87 A C -0.146 177.442 177.584 0.005 0.000 1.196 87 A CA 0.124 52.163 52.037 0.003 0.000 0.807 87 A CB 0.063 19.068 19.000 0.007 0.000 1.138 87 A HN 0.645 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 56.405 56.400 0.008 0.000 0.976 88 E CB 0.000 29.706 29.700 0.009 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440