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 1qvf_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 0.000 176.723 176.600 0.206 0.000 1.382 7 E CA 0.000 56.545 56.400 0.242 0.000 0.976 7 E CB 0.000 29.796 29.700 0.160 0.000 0.812 8 R N 0.613 121.255 120.500 0.237 0.000 2.829 8 R HA 0.472 4.812 4.340 0.000 0.000 0.283 8 R C -2.022 174.386 176.300 0.180 0.000 1.013 8 R CA -0.869 55.333 56.100 0.169 0.000 0.848 8 R CB 0.702 31.073 30.300 0.118 0.000 1.291 8 R HN 0.188 nan 8.270 nan 0.000 0.496 9 V N 1.848 121.831 119.914 0.115 0.000 2.398 9 V HA 0.546 4.666 4.120 0.000 0.000 0.286 9 V C -0.483 175.665 176.094 0.089 0.000 1.026 9 V CA -0.504 61.852 62.300 0.094 0.000 0.868 9 V CB 1.528 33.384 31.823 0.055 0.000 0.982 9 V HN 0.503 nan 8.190 nan 0.000 0.443 10 V N 3.507 123.482 119.914 0.102 0.000 2.823 10 V HA 0.502 4.622 4.120 0.000 0.000 0.312 10 V C 0.052 176.156 176.094 0.018 0.000 1.072 10 V CA -0.576 61.771 62.300 0.079 0.000 0.937 10 V CB 2.626 34.556 31.823 0.178 0.000 1.013 10 V HN 0.840 nan 8.190 nan 0.000 0.430 11 T N 5.635 120.177 114.554 -0.019 0.000 2.753 11 T HA 0.507 4.857 4.350 0.000 0.000 0.297 11 T C -0.253 174.354 174.700 -0.156 0.000 0.981 11 T CA -0.195 61.868 62.100 -0.061 0.000 0.956 11 T CB 0.138 68.983 68.868 -0.039 0.000 0.936 11 T HN 0.314 nan 8.240 nan 0.000 0.463 12 I N 6.623 127.054 120.570 -0.232 0.000 2.325 12 I HA 0.326 4.496 4.170 0.000 0.000 0.291 12 I C -2.132 173.850 176.117 -0.224 0.000 1.019 12 I CA -3.583 57.459 61.300 -0.430 0.000 1.302 12 I CB 0.609 38.359 38.000 -0.418 0.000 1.401 12 I HN 0.292 nan 8.210 nan 0.000 0.485 13 P HA 0.328 nan 4.420 nan 0.000 0.285 13 P C -0.286 176.980 177.300 -0.057 0.000 1.259 13 P CA -0.377 62.680 63.100 -0.071 0.000 0.794 13 P CB 1.775 33.463 31.700 -0.019 0.000 0.940 14 L N 3.359 124.555 121.223 -0.045 0.000 3.110 14 L HA 0.300 4.640 4.340 0.000 0.000 0.266 14 L C 2.159 179.012 176.870 -0.029 0.000 1.257 14 L CA -0.314 54.503 54.840 -0.039 0.000 1.038 14 L CB -0.230 41.798 42.059 -0.051 0.000 1.395 14 L HN 0.333 nan 8.230 nan 0.000 0.566 15 R N -1.399 119.090 120.500 -0.018 0.000 2.148 15 R HA -0.087 4.253 4.340 0.000 0.000 0.227 15 R C 0.650 176.944 176.300 -0.011 0.000 1.103 15 R CA 1.202 57.294 56.100 -0.014 0.000 0.983 15 R CB -0.233 30.064 30.300 -0.005 0.000 0.874 15 R HN 0.155 nan 8.270 nan 0.000 0.451 16 D N 1.248 121.646 120.400 -0.004 0.000 2.363 16 D HA 0.035 4.675 4.640 0.000 0.000 0.220 16 D C 1.515 177.806 176.300 -0.014 0.000 0.994 16 D CA 1.036 55.034 54.000 -0.003 0.000 0.890 16 D CB 0.291 41.097 40.800 0.011 0.000 0.906 16 D HN 0.457 nan 8.370 nan 0.000 0.530 17 A N 0.480 123.284 122.820 -0.027 0.000 2.168 17 A HA -0.079 4.241 4.320 0.000 0.000 0.215 17 A C 1.990 179.546 177.584 -0.046 0.000 1.152 17 A CA 0.412 52.423 52.037 -0.044 0.000 0.716 17 A CB -0.222 18.740 19.000 -0.064 0.000 0.794 17 A HN 0.094 nan 8.150 nan 0.000 0.465 18 R N -0.502 119.977 120.500 -0.034 0.000 2.276 18 R HA 0.088 4.428 4.340 0.000 0.000 0.203 18 R C 2.083 178.370 176.300 -0.021 0.000 1.017 18 R CA 0.741 56.824 56.100 -0.029 0.000 1.010 18 R CB -0.226 30.061 30.300 -0.022 0.000 0.900 18 R HN 0.469 nan 8.270 nan 0.000 0.469 19 A N 1.101 123.910 122.820 -0.019 0.000 2.014 19 A HA -0.090 4.230 4.320 0.000 0.000 0.218 19 A C 0.921 178.495 177.584 -0.015 0.000 1.163 19 A CA 0.457 52.486 52.037 -0.012 0.000 0.652 19 A CB -0.004 18.991 19.000 -0.008 0.000 0.808 19 A HN 0.166 nan 8.150 nan 0.000 0.449 20 E N 1.010 121.193 120.200 -0.028 0.000 2.313 20 E HA 0.343 4.693 4.350 0.000 0.000 0.272 20 E C -2.493 174.082 176.600 -0.040 0.000 1.038 20 E CA -2.646 53.730 56.400 -0.040 0.000 0.863 20 E CB 0.565 30.227 29.700 -0.063 0.000 1.060 20 E HN 0.142 nan 8.360 nan 0.000 0.402 21 P HA -0.059 nan 4.420 nan 0.000 0.264 21 P C -0.107 177.180 177.300 -0.022 0.000 1.183 21 P CA 0.049 63.160 63.100 0.017 0.000 0.763 21 P CB 0.613 32.371 31.700 0.097 0.000 0.807 22 N N 2.196 120.922 118.700 0.043 0.000 2.091 22 N HA -0.203 4.537 4.740 0.000 0.000 0.193 22 N C 1.602 177.117 175.510 0.008 0.000 1.021 22 N CA 1.489 54.549 53.050 0.017 0.000 0.862 22 N CB -0.895 37.613 38.487 0.034 0.000 1.018 22 N HN 0.673 nan 8.380 nan 0.000 0.429 23 H N -0.015 119.027 119.070 -0.047 0.000 2.567 23 H HA 0.132 4.688 4.556 0.000 0.000 0.276 23 H C 0.044 175.329 175.328 -0.072 0.000 1.016 23 H CA 0.641 56.659 56.048 -0.050 0.000 1.186 23 H CB -0.121 29.627 29.762 -0.023 0.000 1.351 23 H HN 0.184 nan 8.280 nan 0.000 0.605 24 K N 0.615 120.744 120.400 -0.452 0.000 2.676 24 K HA 0.260 4.580 4.320 0.000 0.000 0.205 24 K C 1.403 177.827 176.600 -0.294 0.000 1.084 24 K CA -0.325 55.717 56.287 -0.408 0.000 1.057 24 K CB 0.992 33.211 32.500 -0.469 0.000 0.791 24 K HN 0.039 nan 8.250 nan 0.000 0.484 25 R N 1.018 121.358 120.500 -0.267 0.000 2.080 25 R HA -0.133 4.207 4.340 0.000 0.000 0.236 25 R C 2.284 178.397 176.300 -0.313 0.000 1.137 25 R CA 1.769 57.727 56.100 -0.236 0.000 0.943 25 R CB -0.478 29.703 30.300 -0.200 0.000 0.846 25 R HN 0.245 nan 8.270 nan 0.000 0.431 26 A N 2.073 124.575 122.820 -0.531 0.000 1.909 26 A HA -0.320 4.000 4.320 0.000 0.000 0.221 26 A C 1.633 178.959 177.584 -0.430 0.000 1.223 26 A CA 2.500 54.042 52.037 -0.825 0.000 0.658 26 A CB -0.888 16.920 19.000 -1.987 0.000 0.831 26 A HN 0.336 nan 8.150 nan 0.000 0.462 27 D N -0.745 119.494 120.400 -0.268 0.000 2.092 27 D HA -0.154 4.486 4.640 0.000 0.000 0.193 27 D C 1.903 178.190 176.300 -0.020 0.000 0.994 27 D CA 1.788 55.796 54.000 0.014 0.000 0.828 27 D CB -0.299 40.520 40.800 0.032 0.000 0.963 27 D HN 0.434 nan 8.370 nan 0.000 0.450 28 K N 0.792 121.145 120.400 -0.078 0.000 2.097 28 K HA 0.002 4.322 4.320 0.000 0.000 0.206 28 K C 1.820 178.396 176.600 -0.041 0.000 1.049 28 K CA 1.338 57.594 56.287 -0.052 0.000 0.933 28 K CB -0.601 31.859 32.500 -0.068 0.000 0.717 28 K HN 0.091 nan 8.250 nan 0.000 0.442 29 A N 0.250 123.025 122.820 -0.074 0.000 1.858 29 A HA -0.181 4.139 4.320 0.000 0.000 0.216 29 A C 2.174 179.751 177.584 -0.012 0.000 1.190 29 A CA 2.058 54.060 52.037 -0.057 0.000 0.617 29 A CB -0.624 18.316 19.000 -0.100 0.000 0.827 29 A HN 0.378 nan 8.150 nan 0.000 0.443 30 M N -0.258 119.352 119.600 0.017 0.000 2.260 30 M HA -0.084 4.396 4.480 0.000 0.000 0.261 30 M C 1.701 178.033 176.300 0.054 0.000 1.066 30 M CA 1.309 56.653 55.300 0.072 0.000 1.082 30 M CB -0.606 32.092 32.600 0.163 0.000 1.388 30 M HN 0.478 nan 8.290 nan 0.000 0.419 31 I N -1.668 118.925 120.570 0.038 0.000 2.400 31 I HA -0.251 3.919 4.170 0.000 0.000 0.248 31 I C 1.973 178.114 176.117 0.040 0.000 1.109 31 I CA 0.689 62.010 61.300 0.035 0.000 1.425 31 I CB -0.346 37.669 38.000 0.025 0.000 1.094 31 I HN 0.213 nan 8.210 nan 0.000 0.425 32 L N 0.672 121.915 121.223 0.033 0.000 2.042 32 L HA -0.256 4.084 4.340 0.000 0.000 0.210 32 L C 2.562 179.480 176.870 0.081 0.000 1.076 32 L CA 1.662 56.532 54.840 0.051 0.000 0.749 32 L CB -0.507 41.568 42.059 0.027 0.000 0.893 32 L HN 0.230 nan 8.230 nan 0.000 0.432 33 I N -0.503 120.097 120.570 0.050 0.000 2.163 33 I HA -0.342 3.828 4.170 0.000 0.000 0.243 33 I C 2.873 179.044 176.117 0.090 0.000 1.085 33 I CA 1.385 62.716 61.300 0.052 0.000 1.347 33 I CB -0.371 37.642 38.000 0.023 0.000 1.044 33 I HN 0.280 nan 8.210 nan 0.000 0.408 34 R N 1.248 121.787 120.500 0.065 0.000 2.075 34 R HA -0.173 4.167 4.340 0.000 0.000 0.232 34 R C 2.060 178.404 176.300 0.074 0.000 1.126 34 R CA 1.565 57.696 56.100 0.052 0.000 0.963 34 R CB -0.115 30.204 30.300 0.031 0.000 0.858 34 R HN 0.413 nan 8.270 nan 0.000 0.435 35 E N -0.647 119.605 120.200 0.086 0.000 2.150 35 E HA -0.227 4.123 4.350 0.000 0.000 0.193 35 E C 1.931 178.604 176.600 0.123 0.000 0.985 35 E CA 0.877 57.325 56.400 0.081 0.000 0.814 35 E CB -0.259 29.482 29.700 0.068 0.000 0.752 35 E HN 0.501 nan 8.360 nan 0.000 0.466 36 H N 1.320 120.448 119.070 0.096 0.000 2.299 36 H HA -0.050 4.506 4.556 0.000 0.000 0.302 36 H C 2.227 177.722 175.328 0.278 0.000 1.078 36 H CA 1.218 57.386 56.048 0.199 0.000 1.323 36 H CB 0.007 29.878 29.762 0.182 0.000 1.381 36 H HN 0.108 nan 8.280 nan 0.000 0.498 37 L N 0.303 121.733 121.223 0.344 0.000 2.046 37 L HA -0.158 4.182 4.340 0.000 0.000 0.208 37 L C 3.139 180.149 176.870 0.234 0.000 1.077 37 L CA 1.046 56.059 54.840 0.288 0.000 0.747 37 L CB -0.646 41.426 42.059 0.022 0.000 0.896 37 L HN 0.255 nan 8.230 nan 0.000 0.432 38 A N 0.280 123.167 122.820 0.111 0.000 1.908 38 A HA -0.272 4.048 4.320 0.000 0.000 0.218 38 A C 2.439 180.052 177.584 0.048 0.000 1.181 38 A CA 2.219 54.294 52.037 0.063 0.000 0.627 38 A CB -0.459 18.556 19.000 0.025 0.000 0.818 38 A HN 0.408 nan 8.150 nan 0.000 0.445 39 K N -1.495 118.894 120.400 -0.017 0.000 2.031 39 K HA -0.151 4.169 4.320 0.000 0.000 0.205 39 K C 1.835 178.301 176.600 -0.224 0.000 1.049 39 K CA 1.261 57.447 56.287 -0.169 0.000 0.939 39 K CB -0.343 31.956 32.500 -0.336 0.000 0.717 39 K HN 0.600 nan 8.250 nan 0.000 0.438 40 H N -1.191 117.859 119.070 -0.033 0.000 2.524 40 H HA -0.036 4.520 4.556 0.000 0.000 0.282 40 H C 0.522 175.751 175.328 -0.165 0.000 1.016 40 H CA 0.881 56.868 56.048 -0.102 0.000 1.270 40 H CB 0.228 29.902 29.762 -0.148 0.000 1.394 40 H HN 0.199 nan 8.280 nan 0.000 0.568 41 F N 0.204 120.176 119.950 0.036 0.000 2.668 41 F HA 0.183 4.710 4.527 0.000 0.000 0.301 41 F C 0.733 176.526 175.800 -0.012 0.000 1.106 41 F CA -0.327 57.686 58.000 0.022 0.000 1.289 41 F CB 0.376 39.390 39.000 0.023 0.000 1.006 41 F HN -0.277 nan 8.300 nan 0.000 0.535 42 S N 1.067 116.819 115.700 0.087 0.000 3.255 42 S HA -0.107 4.363 4.470 0.000 0.000 0.358 42 S C -0.189 174.439 174.600 0.046 0.000 0.915 42 S CA 0.198 58.417 58.200 0.032 0.000 1.335 42 S CB -1.219 61.984 63.200 0.004 0.000 0.938 42 S HN 0.139 nan 8.310 nan 0.000 0.550 43 V N 0.993 120.933 119.914 0.044 0.000 3.188 43 V HA 0.404 4.524 4.120 0.000 0.000 0.305 43 V C -0.311 175.785 176.094 0.002 0.000 1.232 43 V CA -1.198 61.113 62.300 0.019 0.000 1.043 43 V CB 2.344 34.176 31.823 0.015 0.000 1.068 43 V HN 0.393 nan 8.190 nan 0.000 0.439 44 D N 0.974 121.367 120.400 -0.011 0.000 2.350 44 D HA 0.260 4.900 4.640 0.000 0.000 0.249 44 D C 1.175 177.465 176.300 -0.016 0.000 1.119 44 D CA -0.056 53.935 54.000 -0.013 0.000 0.886 44 D CB 1.113 41.904 40.800 -0.016 0.000 1.195 44 D HN 0.609 nan 8.370 nan 0.000 0.437 45 E N 1.284 121.479 120.200 -0.010 0.000 2.333 45 E HA -0.191 4.159 4.350 0.000 0.000 0.200 45 E C 0.548 177.139 176.600 -0.015 0.000 1.010 45 E CA 0.751 57.146 56.400 -0.008 0.000 0.841 45 E CB 0.125 29.825 29.700 0.000 0.000 0.757 45 E HN 0.497 nan 8.360 nan 0.000 0.508 46 D N 0.786 121.176 120.400 -0.018 0.000 2.224 46 D HA -0.066 4.574 4.640 0.000 0.000 0.205 46 D C 1.682 177.963 176.300 -0.032 0.000 0.965 46 D CA 0.966 54.954 54.000 -0.020 0.000 0.852 46 D CB 0.121 40.910 40.800 -0.017 0.000 0.947 46 D HN 0.190 nan 8.370 nan 0.000 0.494 47 A N 0.654 123.449 122.820 -0.043 0.000 2.238 47 A HA 0.141 4.461 4.320 0.000 0.000 0.210 47 A C 1.006 178.535 177.584 -0.091 0.000 1.179 47 A CA -0.044 51.953 52.037 -0.067 0.000 0.827 47 A CB 0.326 19.282 19.000 -0.073 0.000 0.856 47 A HN -0.010 nan 8.150 nan 0.000 0.488 48 V N 1.322 121.192 119.914 -0.074 0.000 2.432 48 V HA 0.309 4.429 4.120 0.000 0.000 0.271 48 V C 0.382 176.431 176.094 -0.075 0.000 1.046 48 V CA -0.390 61.855 62.300 -0.092 0.000 0.945 48 V CB 0.778 32.560 31.823 -0.068 0.000 0.992 48 V HN 0.583 nan 8.190 nan 0.000 0.471 49 R N 5.886 126.332 120.500 -0.090 0.000 2.343 49 R HA 0.641 4.981 4.340 0.000 0.000 0.320 49 R C -1.445 174.823 176.300 -0.053 0.000 0.956 49 R CA -0.604 55.460 56.100 -0.061 0.000 0.836 49 R CB 0.976 31.242 30.300 -0.056 0.000 1.151 49 R HN 0.700 nan 8.270 nan 0.000 0.450 50 L N 3.775 124.979 121.223 -0.033 0.000 2.272 50 L HA 0.320 4.660 4.340 0.000 0.000 0.289 50 L C -0.148 176.713 176.870 -0.014 0.000 1.032 50 L CA -1.020 53.806 54.840 -0.023 0.000 0.810 50 L CB 1.500 43.556 42.059 -0.005 0.000 1.205 50 L HN 0.740 nan 8.230 nan 0.000 0.422 51 D N 4.771 125.163 120.400 -0.013 0.000 2.414 51 D HA 0.084 4.724 4.640 0.000 0.000 0.242 51 D C -1.591 174.707 176.300 -0.004 0.000 1.129 51 D CA -1.134 52.862 54.000 -0.007 0.000 0.885 51 D CB 1.359 42.157 40.800 -0.003 0.000 1.198 51 D HN 0.226 nan 8.370 nan 0.000 0.437 52 P HA -0.253 nan 4.420 nan 0.000 0.218 52 P C 1.184 178.483 177.300 -0.001 0.000 1.147 52 P CA 1.720 64.811 63.100 -0.015 0.000 0.827 52 P CB -0.029 31.656 31.700 -0.025 0.000 0.778 53 S N -0.744 114.958 115.700 0.004 0.000 2.359 53 S HA -0.232 4.238 4.470 0.000 0.000 0.223 53 S C 1.921 176.537 174.600 0.026 0.000 1.039 53 S CA 1.517 59.725 58.200 0.013 0.000 1.042 53 S CB -1.757 61.450 63.200 0.010 0.000 0.915 53 S HN 0.101 nan 8.310 nan 0.000 0.439 54 I N 2.685 123.270 120.570 0.025 0.000 2.208 54 I HA -0.226 3.944 4.170 0.000 0.000 0.245 54 I C 2.842 179.004 176.117 0.076 0.000 1.097 54 I CA 1.780 63.102 61.300 0.038 0.000 1.363 54 I CB -0.696 37.319 38.000 0.026 0.000 1.051 54 I HN 0.385 nan 8.210 nan 0.000 0.413 55 N N 1.136 119.880 118.700 0.074 0.000 2.084 55 N HA -0.224 4.516 4.740 0.000 0.000 0.190 55 N C 1.740 177.357 175.510 0.178 0.000 1.030 55 N CA 1.701 54.828 53.050 0.130 0.000 0.849 55 N CB -0.074 38.422 38.487 0.015 0.000 1.012 55 N HN 0.308 nan 8.380 nan 0.000 0.423 56 E N -0.513 119.736 120.200 0.083 0.000 2.204 56 E HA -0.120 4.230 4.350 0.000 0.000 0.195 56 E C 1.849 178.525 176.600 0.125 0.000 0.990 56 E CA 0.912 57.367 56.400 0.092 0.000 0.821 56 E CB -0.164 29.558 29.700 0.036 0.000 0.750 56 E HN 0.522 nan 8.360 nan 0.000 0.477 57 A N 1.411 124.291 122.820 0.099 0.000 1.898 57 A HA -0.047 4.273 4.320 0.000 0.000 0.216 57 A C 2.371 180.006 177.584 0.086 0.000 1.181 57 A CA 1.500 53.582 52.037 0.075 0.000 0.620 57 A CB -0.485 18.543 19.000 0.046 0.000 0.819 57 A HN 0.285 nan 8.150 nan 0.000 0.442 58 A N -2.097 120.796 122.820 0.122 0.000 2.014 58 A HA -0.036 4.284 4.320 0.000 0.000 0.218 58 A C 1.580 179.171 177.584 0.013 0.000 1.163 58 A CA 1.049 53.120 52.037 0.058 0.000 0.652 58 A CB -0.630 18.407 19.000 0.062 0.000 0.808 58 A HN 0.712 nan 8.150 nan 0.000 0.449 59 W N -0.826 120.468 121.300 -0.010 0.000 3.316 59 W HA 0.489 5.149 4.660 -0.000 0.000 0.327 59 W C 2.085 178.601 176.519 -0.005 0.000 1.232 59 W CA -0.185 57.155 57.345 -0.008 0.000 1.805 59 W CB -0.137 29.319 29.460 -0.007 0.000 1.090 59 W HN 0.358 nan 8.180 nan 0.000 0.654 60 A N 0.998 123.917 122.820 0.165 0.000 1.927 60 A HA -0.211 4.109 4.320 0.000 0.000 0.220 60 A C 1.874 179.503 177.584 0.074 0.000 1.185 60 A CA 1.467 53.565 52.037 0.101 0.000 0.639 60 A CB -0.368 18.669 19.000 0.062 0.000 0.820 60 A HN 0.332 nan 8.150 nan 0.000 0.451 61 R N -1.078 119.448 120.500 0.044 0.000 2.609 61 R HA 0.407 4.747 4.340 0.000 0.000 0.326 61 R C 0.516 176.829 176.300 0.021 0.000 1.090 61 R CA 0.362 56.477 56.100 0.025 0.000 1.072 61 R CB -0.017 30.283 30.300 0.001 0.000 1.330 61 R HN 0.724 nan 8.270 nan 0.000 0.572 62 G N 0.856 109.692 108.800 0.060 0.000 2.661 62 G HA2 -0.263 3.697 3.960 0.000 0.000 0.685 62 G HA3 -0.263 3.697 3.960 0.000 0.000 0.685 62 G C -0.103 174.753 174.900 -0.074 0.000 1.298 62 G CA -0.425 44.711 45.100 0.060 0.000 0.855 62 G HN 0.312 nan 8.290 nan 0.000 0.560 63 R N -0.079 120.357 120.500 -0.107 0.000 2.189 63 R HA 0.217 4.557 4.340 0.000 0.000 0.218 63 R C 2.636 178.744 176.300 -0.320 0.000 1.074 63 R CA 2.265 58.124 56.100 -0.400 0.000 0.991 63 R CB -0.325 29.852 30.300 -0.204 0.000 0.883 63 R HN 0.986 nan 8.270 nan 0.000 0.457 64 A N -0.205 122.522 122.820 -0.156 0.000 2.220 64 A HA 0.139 4.459 4.320 0.000 0.000 0.211 64 A C 0.004 177.526 177.584 -0.103 0.000 1.176 64 A CA -0.056 51.915 52.037 -0.110 0.000 0.834 64 A CB 0.371 19.352 19.000 -0.032 0.000 0.868 64 A HN 0.198 nan 8.150 nan 0.000 0.488 65 N N 1.222 119.859 118.700 -0.106 0.000 2.976 65 N HA 0.167 4.907 4.740 0.000 0.000 0.255 65 N C -1.050 174.402 175.510 -0.097 0.000 1.312 65 N CA 0.112 53.115 53.050 -0.079 0.000 0.897 65 N CB 0.967 39.428 38.487 -0.044 0.000 1.184 65 N HN 0.016 nan 8.380 nan 0.000 0.497 66 T N 2.679 117.161 114.554 -0.121 0.000 2.889 66 T HA 0.309 4.659 4.350 0.000 0.000 0.291 66 T C -1.915 172.739 174.700 -0.075 0.000 0.995 66 T CA -0.902 61.126 62.100 -0.121 0.000 1.092 66 T CB 1.177 69.949 68.868 -0.159 0.000 0.954 66 T HN 0.268 nan 8.240 nan 0.000 0.506 67 P HA 0.138 nan 4.420 nan 0.000 0.272 67 P C 0.664 177.938 177.300 -0.043 0.000 1.223 67 P CA -0.336 62.740 63.100 -0.040 0.000 0.784 67 P CB 0.786 32.469 31.700 -0.030 0.000 0.923 68 S N 1.086 116.764 115.700 -0.035 0.000 2.481 68 S HA -0.015 4.455 4.470 0.000 0.000 0.231 68 S C 0.663 175.240 174.600 -0.038 0.000 0.996 68 S CA 0.657 58.836 58.200 -0.035 0.000 0.942 68 S CB -0.286 62.898 63.200 -0.026 0.000 0.768 68 S HN 0.495 nan 8.310 nan 0.000 0.520 69 K N -0.397 119.980 120.400 -0.039 0.000 2.430 69 K HA 0.752 5.072 4.320 0.000 0.000 0.268 69 K C -1.649 174.924 176.600 -0.045 0.000 1.043 69 K CA -0.879 55.379 56.287 -0.048 0.000 0.899 69 K CB 2.099 34.575 32.500 -0.040 0.000 1.472 69 K HN 0.153 nan 8.250 nan 0.000 0.451 70 I N 0.784 121.322 120.570 -0.054 0.000 2.731 70 I HA 0.196 4.366 4.170 0.000 0.000 0.286 70 I C -1.641 174.450 176.117 -0.043 0.000 1.421 70 I CA -0.412 60.864 61.300 -0.040 0.000 1.071 70 I CB 1.483 39.461 38.000 -0.036 0.000 1.375 70 I HN 0.480 nan 8.210 nan 0.000 0.425 71 R N 5.414 125.900 120.500 -0.024 0.000 2.298 71 R HA 0.642 4.982 4.340 0.000 0.000 0.310 71 R C -1.110 175.187 176.300 -0.004 0.000 1.068 71 R CA -0.365 55.727 56.100 -0.014 0.000 0.957 71 R CB 1.770 32.068 30.300 -0.003 0.000 1.003 71 R HN 0.368 nan 8.270 nan 0.000 0.454 72 V N 3.920 123.837 119.914 0.005 0.000 2.709 72 V HA 0.368 4.488 4.120 0.000 0.000 0.308 72 V C -0.776 175.341 176.094 0.039 0.000 1.062 72 V CA -0.888 61.420 62.300 0.014 0.000 0.901 72 V CB 2.031 33.855 31.823 0.003 0.000 1.003 72 V HN 0.684 nan 8.190 nan 0.000 0.425 73 R N 4.372 124.890 120.500 0.029 0.000 2.255 73 R HA 0.807 5.147 4.340 0.000 0.000 0.326 73 R C -0.618 175.690 176.300 0.015 0.000 0.986 73 R CA -0.041 56.086 56.100 0.046 0.000 0.847 73 R CB 1.332 31.656 30.300 0.041 0.000 1.111 73 R HN 0.844 nan 8.270 nan 0.000 0.452 74 A N 2.984 125.817 122.820 0.022 0.000 2.435 74 A HA 0.818 5.138 4.320 0.000 0.000 0.304 74 A C -1.400 176.166 177.584 -0.030 0.000 1.064 74 A CA -0.642 51.310 52.037 -0.141 0.000 0.727 74 A CB 1.914 20.581 19.000 -0.555 0.000 1.284 74 A HN 0.806 nan 8.150 nan 0.000 0.415 75 A N 1.274 124.072 122.820 -0.037 0.000 2.374 75 A HA 0.852 5.172 4.320 0.000 0.000 0.317 75 A C -0.201 177.433 177.584 0.084 0.000 1.094 75 A CA -0.683 51.443 52.037 0.148 0.000 0.765 75 A CB 1.138 20.293 19.000 0.259 0.000 1.268 75 A HN 1.031 nan 8.150 nan 0.000 0.438 76 R N 1.014 121.656 120.500 0.238 0.000 2.599 76 R HA 0.795 5.135 4.340 0.000 0.000 0.295 76 R C -1.011 175.429 176.300 0.233 0.000 0.963 76 R CA -0.348 55.819 56.100 0.111 0.000 0.883 76 R CB 0.901 31.363 30.300 0.269 0.000 1.171 76 R HN 1.215 nan 8.270 nan 0.000 0.450 77 F N -0.227 119.753 119.950 0.049 0.000 3.902 77 F HA 0.393 4.920 4.527 0.000 0.000 0.313 77 F C -0.977 174.837 175.800 0.024 0.000 0.939 77 F CA -0.580 57.441 58.000 0.036 0.000 0.790 77 F CB 0.050 39.067 39.000 0.029 0.000 1.773 77 F HN 0.818 nan 8.300 nan 0.000 0.444 78 E N -0.125 120.374 120.200 0.497 0.000 8.995 78 E HA -0.199 4.151 4.350 0.000 0.000 0.298 78 E C 0.068 176.743 176.600 0.125 0.000 1.447 78 E CA 1.130 57.709 56.400 0.298 0.000 2.523 78 E CB -0.440 29.393 29.700 0.221 0.000 1.154 78 E HN 0.901 nan 8.360 nan 0.000 0.427 79 E N 0.565 120.817 120.200 0.088 0.000 2.481 79 E HA 0.049 4.399 4.350 0.000 0.000 0.195 79 E C 1.307 177.924 176.600 0.028 0.000 1.047 79 E CA 1.500 57.931 56.400 0.052 0.000 0.867 79 E CB 0.180 29.907 29.700 0.045 0.000 0.858 79 E HN 0.452 nan 8.360 nan 0.000 0.513 80 E N 0.270 120.478 120.200 0.014 0.000 2.541 80 E HA 0.228 4.578 4.350 0.000 0.000 0.219 80 E C -0.244 176.347 176.600 -0.016 0.000 0.922 80 E CA 0.276 56.675 56.400 -0.002 0.000 1.095 80 E CB 0.596 30.291 29.700 -0.008 0.000 1.112 80 E HN 0.257 nan 8.360 nan 0.000 0.516 81 G N 2.299 111.083 108.800 -0.027 0.000 3.172 81 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 81 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 81 G C -0.606 174.229 174.900 -0.108 0.000 1.009 81 G CA 0.126 45.197 45.100 -0.049 0.000 0.787 81 G HN 0.251 nan 8.290 nan 0.000 0.559 82 E N 0.370 120.449 120.200 -0.200 0.000 2.422 82 E HA 0.786 5.136 4.350 0.000 0.000 0.280 82 E C -0.489 175.888 176.600 -0.371 0.000 1.091 82 E CA -0.869 55.371 56.400 -0.267 0.000 0.849 82 E CB 1.120 30.633 29.700 -0.310 0.000 1.353 82 E HN 2.103 nan 8.360 nan 0.000 0.449 83 A N 1.389 124.014 122.820 -0.324 0.000 2.393 83 A HA 0.723 5.043 4.320 0.000 0.000 0.306 83 A C -1.095 176.315 177.584 -0.291 0.000 1.050 83 A CA -0.759 51.066 52.037 -0.354 0.000 0.724 83 A CB 1.051 19.805 19.000 -0.411 0.000 1.248 83 A HN 0.530 nan 8.150 nan 0.000 0.424 84 I N 2.771 123.205 120.570 -0.226 0.000 2.406 84 I HA 0.503 4.673 4.170 0.000 0.000 0.290 84 I C -0.841 175.218 176.117 -0.096 0.000 0.999 84 I CA -0.747 60.487 61.300 -0.109 0.000 1.124 84 I CB 1.846 39.850 38.000 0.007 0.000 1.289 84 I HN 0.390 nan 8.210 nan 0.000 0.441 85 V N 5.538 125.398 119.914 -0.090 0.000 3.001 85 V HA 0.611 4.731 4.120 0.000 0.000 0.314 85 V C -0.475 175.599 176.094 -0.033 0.000 1.099 85 V CA -0.611 61.643 62.300 -0.077 0.000 0.989 85 V CB 2.272 34.028 31.823 -0.113 0.000 1.040 85 V HN 0.915 nan 8.190 nan 0.000 0.434 86 E N 1.578 121.768 120.200 -0.017 0.000 2.454 86 E HA 0.820 5.170 4.350 0.000 0.000 0.279 86 E C -0.495 176.108 176.600 0.004 0.000 1.029 86 E CA -0.907 55.492 56.400 -0.002 0.000 0.831 86 E CB 1.858 31.561 29.700 0.005 0.000 1.405 86 E HN 0.860 nan 8.360 nan 0.000 0.463 87 A N 0.477 123.302 122.820 0.008 0.000 2.364 87 A HA 0.341 4.661 4.320 0.000 0.000 0.258 87 A C -0.124 177.467 177.584 0.012 0.000 1.131 87 A CA 0.143 52.187 52.037 0.010 0.000 0.800 87 A CB 0.037 19.045 19.000 0.013 0.000 1.086 87 A HN 0.631 nan 8.150 nan 0.000 0.508 88 E N 0.000 120.207 120.200 0.011 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.408 56.400 0.013 0.000 0.976 88 E CB 0.000 29.709 29.700 0.015 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440