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 1nji_1_Y 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 0.000 176.728 176.600 0.213 0.000 1.382 7 E CA 0.000 56.543 56.400 0.238 0.000 0.976 7 E CB 0.000 29.792 29.700 0.154 0.000 0.812 8 R N 0.509 121.154 120.500 0.241 0.000 2.829 8 R HA 0.492 4.832 4.340 0.000 0.000 0.283 8 R C -2.010 174.398 176.300 0.180 0.000 1.013 8 R CA -0.872 55.334 56.100 0.178 0.000 0.848 8 R CB 0.706 31.091 30.300 0.141 0.000 1.291 8 R HN 0.183 nan 8.270 nan 0.000 0.496 9 V N 1.699 121.684 119.914 0.117 0.000 2.398 9 V HA 0.582 4.702 4.120 0.000 0.000 0.286 9 V C -0.554 175.595 176.094 0.091 0.000 1.026 9 V CA -0.537 61.820 62.300 0.094 0.000 0.868 9 V CB 1.575 33.431 31.823 0.055 0.000 0.982 9 V HN 0.507 nan 8.190 nan 0.000 0.443 10 V N 3.336 123.312 119.914 0.102 0.000 2.789 10 V HA 0.470 4.590 4.120 0.000 0.000 0.311 10 V C 0.002 176.109 176.094 0.021 0.000 1.073 10 V CA -0.577 61.772 62.300 0.082 0.000 0.921 10 V CB 2.645 34.575 31.823 0.179 0.000 1.009 10 V HN 0.859 nan 8.190 nan 0.000 0.426 11 T N 5.872 120.415 114.554 -0.018 0.000 2.738 11 T HA 0.497 4.847 4.350 0.000 0.000 0.298 11 T C -0.195 174.408 174.700 -0.160 0.000 0.962 11 T CA -0.189 61.874 62.100 -0.062 0.000 0.972 11 T CB 0.100 68.943 68.868 -0.042 0.000 0.928 11 T HN 0.316 nan 8.240 nan 0.000 0.474 12 I N 6.694 127.127 120.570 -0.228 0.000 2.315 12 I HA 0.318 4.488 4.170 0.000 0.000 0.291 12 I C -2.092 173.887 176.117 -0.231 0.000 1.006 12 I CA -3.586 57.459 61.300 -0.426 0.000 1.265 12 I CB 0.582 38.347 38.000 -0.392 0.000 1.387 12 I HN 0.295 nan 8.210 nan 0.000 0.475 13 P HA 0.319 nan 4.420 nan 0.000 0.284 13 P C -0.221 177.038 177.300 -0.069 0.000 1.253 13 P CA -0.356 62.695 63.100 -0.083 0.000 0.800 13 P CB 1.821 33.502 31.700 -0.032 0.000 0.961 14 L N 2.881 124.074 121.223 -0.051 0.000 3.202 14 L HA 0.285 4.625 4.340 0.000 0.000 0.278 14 L C 2.219 179.069 176.870 -0.033 0.000 1.268 14 L CA -0.306 54.508 54.840 -0.044 0.000 1.034 14 L CB -0.180 41.846 42.059 -0.055 0.000 1.407 14 L HN 0.335 nan 8.230 nan 0.000 0.581 15 R N -1.145 119.341 120.500 -0.022 0.000 2.152 15 R HA -0.120 4.220 4.340 0.000 0.000 0.232 15 R C 0.656 176.948 176.300 -0.014 0.000 1.117 15 R CA 1.433 57.522 56.100 -0.017 0.000 0.981 15 R CB -0.294 30.001 30.300 -0.009 0.000 0.870 15 R HN 0.150 nan 8.270 nan 0.000 0.451 16 D N 1.170 121.565 120.400 -0.008 0.000 2.371 16 D HA 0.020 4.660 4.640 0.000 0.000 0.221 16 D C 1.466 177.756 176.300 -0.017 0.000 0.986 16 D CA 1.083 55.079 54.000 -0.006 0.000 0.899 16 D CB 0.273 41.078 40.800 0.008 0.000 0.902 16 D HN 0.478 nan 8.370 nan 0.000 0.530 17 A N 0.302 123.104 122.820 -0.029 0.000 2.167 17 A HA -0.045 4.275 4.320 0.000 0.000 0.214 17 A C 1.978 179.533 177.584 -0.048 0.000 1.151 17 A CA 0.305 52.314 52.037 -0.046 0.000 0.735 17 A CB -0.161 18.799 19.000 -0.066 0.000 0.802 17 A HN 0.079 nan 8.150 nan 0.000 0.467 18 R N -0.523 119.955 120.500 -0.035 0.000 2.276 18 R HA 0.104 4.444 4.340 0.000 0.000 0.203 18 R C 2.025 178.311 176.300 -0.022 0.000 1.017 18 R CA 0.734 56.816 56.100 -0.030 0.000 1.010 18 R CB -0.184 30.103 30.300 -0.023 0.000 0.900 18 R HN 0.458 nan 8.270 nan 0.000 0.469 19 A N 1.031 123.839 122.820 -0.020 0.000 2.067 19 A HA -0.076 4.244 4.320 0.000 0.000 0.217 19 A C 0.863 178.437 177.584 -0.017 0.000 1.156 19 A CA 0.391 52.420 52.037 -0.014 0.000 0.683 19 A CB 0.017 19.011 19.000 -0.010 0.000 0.808 19 A HN 0.169 nan 8.150 nan 0.000 0.455 20 E N 1.003 121.184 120.200 -0.030 0.000 2.313 20 E HA 0.364 4.714 4.350 0.000 0.000 0.272 20 E C -2.540 174.034 176.600 -0.044 0.000 1.038 20 E CA -2.664 53.711 56.400 -0.043 0.000 0.863 20 E CB 0.661 30.321 29.700 -0.065 0.000 1.060 20 E HN 0.113 nan 8.360 nan 0.000 0.402 21 P HA -0.057 nan 4.420 nan 0.000 0.264 21 P C -0.088 177.196 177.300 -0.027 0.000 1.183 21 P CA 0.056 63.158 63.100 0.005 0.000 0.763 21 P CB 0.620 32.360 31.700 0.068 0.000 0.807 22 N N 2.315 121.038 118.700 0.039 0.000 2.060 22 N HA -0.209 4.531 4.740 0.000 0.000 0.195 22 N C 1.602 177.120 175.510 0.013 0.000 1.028 22 N CA 1.536 54.597 53.050 0.018 0.000 0.861 22 N CB -0.925 37.584 38.487 0.035 0.000 1.029 22 N HN 0.678 nan 8.380 nan 0.000 0.428 23 H N 0.112 119.156 119.070 -0.043 0.000 2.567 23 H HA 0.106 4.662 4.556 0.000 0.000 0.276 23 H C -0.042 175.249 175.328 -0.062 0.000 1.016 23 H CA 0.676 56.698 56.048 -0.044 0.000 1.186 23 H CB -0.167 29.584 29.762 -0.019 0.000 1.351 23 H HN 0.203 nan 8.280 nan 0.000 0.605 24 K N 0.606 120.769 120.400 -0.395 0.000 2.706 24 K HA 0.257 4.577 4.320 0.000 0.000 0.203 24 K C 1.312 177.748 176.600 -0.274 0.000 1.102 24 K CA -0.318 55.745 56.287 -0.372 0.000 1.058 24 K CB 0.979 33.210 32.500 -0.448 0.000 0.779 24 K HN 0.047 nan 8.250 nan 0.000 0.483 25 R N 0.969 121.319 120.500 -0.250 0.000 2.070 25 R HA -0.105 4.235 4.340 0.000 0.000 0.233 25 R C 2.287 178.403 176.300 -0.306 0.000 1.137 25 R CA 1.704 57.668 56.100 -0.226 0.000 0.945 25 R CB -0.481 29.704 30.300 -0.191 0.000 0.845 25 R HN 0.233 nan 8.270 nan 0.000 0.430 26 A N 2.175 124.687 122.820 -0.514 0.000 1.909 26 A HA -0.312 4.008 4.320 0.000 0.000 0.221 26 A C 1.614 178.921 177.584 -0.462 0.000 1.223 26 A CA 2.488 54.036 52.037 -0.814 0.000 0.658 26 A CB -0.832 17.002 19.000 -1.943 0.000 0.831 26 A HN 0.335 nan 8.150 nan 0.000 0.462 27 D N -0.745 119.481 120.400 -0.289 0.000 2.097 27 D HA -0.132 4.508 4.640 0.000 0.000 0.195 27 D C 1.891 178.173 176.300 -0.030 0.000 0.989 27 D CA 1.707 55.703 54.000 -0.008 0.000 0.827 27 D CB -0.300 40.519 40.800 0.032 0.000 0.966 27 D HN 0.431 nan 8.370 nan 0.000 0.456 28 K N 0.988 121.338 120.400 -0.083 0.000 2.057 28 K HA 0.007 4.327 4.320 0.000 0.000 0.207 28 K C 1.862 178.434 176.600 -0.047 0.000 1.049 28 K CA 1.401 57.654 56.287 -0.056 0.000 0.931 28 K CB -0.682 31.775 32.500 -0.072 0.000 0.714 28 K HN 0.068 nan 8.250 nan 0.000 0.440 29 A N 0.408 123.178 122.820 -0.083 0.000 1.865 29 A HA -0.217 4.103 4.320 0.000 0.000 0.217 29 A C 2.202 179.773 177.584 -0.021 0.000 1.191 29 A CA 2.257 54.254 52.037 -0.067 0.000 0.623 29 A CB -0.684 18.248 19.000 -0.114 0.000 0.826 29 A HN 0.409 nan 8.150 nan 0.000 0.444 30 M N -0.287 119.315 119.600 0.003 0.000 2.260 30 M HA -0.094 4.386 4.480 0.000 0.000 0.261 30 M C 1.716 178.046 176.300 0.049 0.000 1.066 30 M CA 1.360 56.698 55.300 0.062 0.000 1.082 30 M CB -0.607 32.083 32.600 0.149 0.000 1.388 30 M HN 0.482 nan 8.290 nan 0.000 0.419 31 I N -1.627 118.963 120.570 0.034 0.000 2.400 31 I HA -0.254 3.916 4.170 0.000 0.000 0.248 31 I C 1.980 178.120 176.117 0.038 0.000 1.109 31 I CA 0.724 62.043 61.300 0.033 0.000 1.425 31 I CB -0.381 37.632 38.000 0.022 0.000 1.094 31 I HN 0.213 nan 8.210 nan 0.000 0.425 32 L N 0.685 121.926 121.223 0.031 0.000 2.042 32 L HA -0.253 4.087 4.340 0.000 0.000 0.210 32 L C 2.552 179.470 176.870 0.079 0.000 1.076 32 L CA 1.629 56.498 54.840 0.049 0.000 0.749 32 L CB -0.520 41.553 42.059 0.024 0.000 0.893 32 L HN 0.241 nan 8.230 nan 0.000 0.432 33 I N -0.492 120.108 120.570 0.051 0.000 2.264 33 I HA -0.313 3.857 4.170 0.000 0.000 0.248 33 I C 2.837 179.011 176.117 0.094 0.000 1.111 33 I CA 1.265 62.600 61.300 0.058 0.000 1.382 33 I CB -0.338 37.679 38.000 0.028 0.000 1.060 33 I HN 0.281 nan 8.210 nan 0.000 0.418 34 R N 1.207 121.748 120.500 0.069 0.000 2.115 34 R HA -0.125 4.215 4.340 0.000 0.000 0.226 34 R C 1.899 178.243 176.300 0.073 0.000 1.100 34 R CA 1.195 57.328 56.100 0.056 0.000 0.980 34 R CB 0.029 30.349 30.300 0.034 0.000 0.875 34 R HN 0.422 nan 8.270 nan 0.000 0.445 35 E N -0.816 119.437 120.200 0.089 0.000 2.216 35 E HA -0.172 4.178 4.350 0.000 0.000 0.192 35 E C 1.762 178.434 176.600 0.121 0.000 0.988 35 E CA 0.524 56.972 56.400 0.079 0.000 0.834 35 E CB -0.171 29.567 29.700 0.064 0.000 0.772 35 E HN 0.460 nan 8.360 nan 0.000 0.479 36 H N 1.494 120.623 119.070 0.097 0.000 2.299 36 H HA -0.035 4.521 4.556 0.000 0.000 0.302 36 H C 2.168 177.664 175.328 0.281 0.000 1.078 36 H CA 1.174 57.342 56.048 0.199 0.000 1.323 36 H CB 0.060 29.932 29.762 0.183 0.000 1.381 36 H HN 0.117 nan 8.280 nan 0.000 0.498 37 L N 0.303 121.723 121.223 0.328 0.000 2.083 37 L HA -0.147 4.193 4.340 0.000 0.000 0.209 37 L C 3.110 180.120 176.870 0.233 0.000 1.083 37 L CA 0.976 55.988 54.840 0.287 0.000 0.752 37 L CB -0.579 41.509 42.059 0.049 0.000 0.899 37 L HN 0.263 nan 8.230 nan 0.000 0.433 38 A N 0.238 123.126 122.820 0.113 0.000 1.933 38 A HA -0.257 4.063 4.320 0.000 0.000 0.218 38 A C 2.431 180.040 177.584 0.042 0.000 1.175 38 A CA 2.125 54.200 52.037 0.063 0.000 0.628 38 A CB -0.398 18.618 19.000 0.026 0.000 0.814 38 A HN 0.402 nan 8.150 nan 0.000 0.444 39 K N -1.496 118.891 120.400 -0.022 0.000 2.021 39 K HA -0.131 4.189 4.320 0.000 0.000 0.205 39 K C 1.834 178.307 176.600 -0.212 0.000 1.047 39 K CA 1.123 57.310 56.287 -0.167 0.000 0.943 39 K CB -0.366 31.936 32.500 -0.330 0.000 0.725 39 K HN 0.574 nan 8.250 nan 0.000 0.439 40 H N -1.098 117.929 119.070 -0.072 0.000 2.521 40 H HA -0.050 4.506 4.556 0.000 0.000 0.286 40 H C 0.572 175.767 175.328 -0.222 0.000 1.034 40 H CA 0.939 56.897 56.048 -0.150 0.000 1.278 40 H CB 0.197 29.833 29.762 -0.211 0.000 1.386 40 H HN 0.207 nan 8.280 nan 0.000 0.567 41 F N 0.120 120.088 119.950 0.030 0.000 2.668 41 F HA 0.181 4.708 4.527 0.000 0.000 0.301 41 F C 0.741 176.531 175.800 -0.016 0.000 1.106 41 F CA -0.287 57.723 58.000 0.016 0.000 1.289 41 F CB 0.422 39.432 39.000 0.015 0.000 1.006 41 F HN -0.279 nan 8.300 nan 0.000 0.535 42 S N 1.047 116.793 115.700 0.076 0.000 3.292 42 S HA -0.105 4.365 4.470 0.000 0.000 0.360 42 S C -0.203 174.423 174.600 0.043 0.000 0.930 42 S CA 0.215 58.431 58.200 0.027 0.000 1.317 42 S CB -1.233 61.968 63.200 0.001 0.000 0.920 42 S HN 0.137 nan 8.310 nan 0.000 0.540 43 V N 0.855 120.794 119.914 0.042 0.000 3.206 43 V HA 0.416 4.536 4.120 0.000 0.000 0.305 43 V C -0.330 175.765 176.094 0.002 0.000 1.257 43 V CA -1.203 61.108 62.300 0.018 0.000 1.057 43 V CB 2.308 34.139 31.823 0.014 0.000 1.075 43 V HN 0.385 nan 8.190 nan 0.000 0.443 44 D N 0.809 121.202 120.400 -0.011 0.000 2.302 44 D HA 0.275 4.915 4.640 0.000 0.000 0.248 44 D C 1.161 177.452 176.300 -0.015 0.000 1.094 44 D CA -0.090 53.902 54.000 -0.013 0.000 0.897 44 D CB 1.117 41.908 40.800 -0.015 0.000 1.200 44 D HN 0.608 nan 8.370 nan 0.000 0.429 45 E N 1.186 121.381 120.200 -0.008 0.000 2.267 45 E HA -0.189 4.161 4.350 0.000 0.000 0.197 45 E C 0.589 177.181 176.600 -0.013 0.000 0.998 45 E CA 0.787 57.184 56.400 -0.006 0.000 0.830 45 E CB 0.116 29.816 29.700 0.001 0.000 0.751 45 E HN 0.494 nan 8.360 nan 0.000 0.491 46 D N 0.907 121.298 120.400 -0.015 0.000 2.183 46 D HA -0.079 4.561 4.640 0.000 0.000 0.203 46 D C 1.739 178.021 176.300 -0.030 0.000 0.969 46 D CA 1.029 55.018 54.000 -0.018 0.000 0.842 46 D CB 0.057 40.847 40.800 -0.016 0.000 0.957 46 D HN 0.181 nan 8.370 nan 0.000 0.484 47 A N 0.737 123.533 122.820 -0.040 0.000 2.208 47 A HA 0.115 4.435 4.320 0.000 0.000 0.209 47 A C 1.045 178.577 177.584 -0.087 0.000 1.161 47 A CA -0.004 51.994 52.037 -0.065 0.000 0.782 47 A CB 0.214 19.171 19.000 -0.072 0.000 0.816 47 A HN 0.004 nan 8.150 nan 0.000 0.477 48 V N 1.301 121.174 119.914 -0.068 0.000 2.432 48 V HA 0.288 4.408 4.120 0.000 0.000 0.271 48 V C 0.405 176.458 176.094 -0.068 0.000 1.046 48 V CA -0.356 61.894 62.300 -0.083 0.000 0.945 48 V CB 0.649 32.437 31.823 -0.057 0.000 0.992 48 V HN 0.580 nan 8.190 nan 0.000 0.471 49 R N 5.966 126.415 120.500 -0.084 0.000 2.295 49 R HA 0.625 4.965 4.340 0.000 0.000 0.324 49 R C -1.371 174.900 176.300 -0.048 0.000 0.968 49 R CA -0.580 55.487 56.100 -0.055 0.000 0.837 49 R CB 0.930 31.200 30.300 -0.050 0.000 1.133 49 R HN 0.703 nan 8.270 nan 0.000 0.450 50 L N 3.913 125.119 121.223 -0.027 0.000 2.272 50 L HA 0.308 4.648 4.340 0.000 0.000 0.289 50 L C -0.186 176.678 176.870 -0.009 0.000 1.032 50 L CA -0.986 53.844 54.840 -0.017 0.000 0.810 50 L CB 1.478 43.538 42.059 0.001 0.000 1.205 50 L HN 0.744 nan 8.230 nan 0.000 0.422 51 D N 5.060 125.455 120.400 -0.008 0.000 2.424 51 D HA 0.078 4.718 4.640 0.000 0.000 0.244 51 D C -1.541 174.759 176.300 0.001 0.000 1.134 51 D CA -1.109 52.889 54.000 -0.003 0.000 0.881 51 D CB 1.335 42.135 40.800 0.000 0.000 1.191 51 D HN 0.236 nan 8.370 nan 0.000 0.445 52 P HA -0.288 nan 4.420 nan 0.000 0.219 52 P C 1.222 178.525 177.300 0.004 0.000 1.149 52 P CA 1.742 64.837 63.100 -0.009 0.000 0.835 52 P CB -0.058 31.629 31.700 -0.021 0.000 0.778 53 S N -0.969 114.736 115.700 0.008 0.000 2.365 53 S HA -0.225 4.245 4.470 0.000 0.000 0.225 53 S C 1.921 176.538 174.600 0.030 0.000 1.039 53 S CA 1.510 59.720 58.200 0.016 0.000 1.033 53 S CB -1.703 61.505 63.200 0.012 0.000 0.887 53 S HN 0.118 nan 8.310 nan 0.000 0.447 54 I N 2.442 123.030 120.570 0.029 0.000 2.226 54 I HA -0.179 3.991 4.170 0.000 0.000 0.245 54 I C 2.827 178.991 176.117 0.080 0.000 1.100 54 I CA 1.613 62.938 61.300 0.041 0.000 1.374 54 I CB -0.656 37.362 38.000 0.030 0.000 1.057 54 I HN 0.380 nan 8.210 nan 0.000 0.413 55 N N 1.251 120.001 118.700 0.084 0.000 2.058 55 N HA -0.227 4.513 4.740 0.000 0.000 0.191 55 N C 1.743 177.377 175.510 0.207 0.000 1.037 55 N CA 1.743 54.883 53.050 0.149 0.000 0.848 55 N CB -0.081 38.428 38.487 0.037 0.000 1.021 55 N HN 0.287 nan 8.380 nan 0.000 0.422 56 E N -0.346 119.913 120.200 0.098 0.000 2.118 56 E HA -0.169 4.181 4.350 0.000 0.000 0.195 56 E C 1.918 178.600 176.600 0.137 0.000 0.992 56 E CA 1.035 57.496 56.400 0.103 0.000 0.804 56 E CB -0.224 29.501 29.700 0.042 0.000 0.741 56 E HN 0.526 nan 8.360 nan 0.000 0.458 57 A N 1.527 124.409 122.820 0.104 0.000 1.877 57 A HA -0.127 4.193 4.320 0.000 0.000 0.216 57 A C 2.404 180.040 177.584 0.086 0.000 1.186 57 A CA 1.740 53.823 52.037 0.077 0.000 0.620 57 A CB -0.656 18.373 19.000 0.048 0.000 0.822 57 A HN 0.300 nan 8.150 nan 0.000 0.443 58 A N -2.250 120.641 122.820 0.118 0.000 2.015 58 A HA -0.063 4.257 4.320 0.000 0.000 0.219 58 A C 1.661 179.241 177.584 -0.006 0.000 1.163 58 A CA 1.185 53.250 52.037 0.047 0.000 0.646 58 A CB -0.653 18.377 19.000 0.050 0.000 0.806 58 A HN 0.732 nan 8.150 nan 0.000 0.448 59 W N -0.968 120.327 121.300 -0.008 0.000 3.278 59 W HA 0.469 5.129 4.660 0.000 0.000 0.308 59 W C 2.164 178.681 176.519 -0.004 0.000 1.253 59 W CA -0.119 57.222 57.345 -0.006 0.000 1.759 59 W CB -0.095 29.361 29.460 -0.006 0.000 1.093 59 W HN 0.355 nan 8.180 nan 0.000 0.648 60 A N 1.188 124.111 122.820 0.172 0.000 1.915 60 A HA -0.244 4.076 4.320 0.000 0.000 0.220 60 A C 1.857 179.488 177.584 0.077 0.000 1.198 60 A CA 1.630 53.730 52.037 0.104 0.000 0.647 60 A CB -0.472 18.566 19.000 0.062 0.000 0.825 60 A HN 0.344 nan 8.150 nan 0.000 0.456 61 R N -0.936 119.592 120.500 0.047 0.000 2.586 61 R HA 0.404 4.744 4.340 0.000 0.000 0.306 61 R C 0.570 176.887 176.300 0.027 0.000 1.079 61 R CA 0.358 56.475 56.100 0.029 0.000 1.083 61 R CB -0.179 30.123 30.300 0.003 0.000 1.306 61 R HN 0.771 nan 8.270 nan 0.000 0.567 62 G N 0.941 109.782 108.800 0.069 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 -0.125 174.747 174.900 -0.047 0.000 1.298 62 G CA -0.446 44.697 45.100 0.072 0.000 0.855 62 G HN 0.319 nan 8.290 nan 0.000 0.560 63 R N -0.065 120.394 120.500 -0.069 0.000 2.235 63 R HA 0.258 4.598 4.340 0.000 0.000 0.213 63 R C 2.533 178.663 176.300 -0.283 0.000 1.059 63 R CA 2.097 57.991 56.100 -0.344 0.000 0.997 63 R CB -0.310 29.899 30.300 -0.151 0.000 0.884 63 R HN 0.969 nan 8.270 nan 0.000 0.462 64 A N -0.189 122.550 122.820 -0.136 0.000 2.252 64 A HA 0.153 4.473 4.320 0.000 0.000 0.213 64 A C 0.032 177.560 177.584 -0.093 0.000 1.188 64 A CA -0.125 51.853 52.037 -0.097 0.000 0.863 64 A CB 0.389 19.376 19.000 -0.022 0.000 0.893 64 A HN 0.191 nan 8.150 nan 0.000 0.495 65 N N 1.396 120.039 118.700 -0.095 0.000 3.112 65 N HA 0.162 4.902 4.740 0.000 0.000 0.270 65 N C -0.992 174.464 175.510 -0.090 0.000 1.385 65 N CA 0.128 53.135 53.050 -0.072 0.000 0.986 65 N CB 0.911 39.375 38.487 -0.039 0.000 1.261 65 N HN 0.040 nan 8.380 nan 0.000 0.495 66 T N 2.573 117.057 114.554 -0.116 0.000 2.889 66 T HA 0.303 4.653 4.350 0.000 0.000 0.291 66 T C -1.891 172.764 174.700 -0.074 0.000 0.995 66 T CA -0.887 61.142 62.100 -0.118 0.000 1.092 66 T CB 1.230 70.004 68.868 -0.157 0.000 0.954 66 T HN 0.274 nan 8.240 nan 0.000 0.506 67 P HA 0.150 nan 4.420 nan 0.000 0.272 67 P C 0.643 177.916 177.300 -0.045 0.000 1.223 67 P CA -0.367 62.708 63.100 -0.041 0.000 0.784 67 P CB 0.809 32.491 31.700 -0.031 0.000 0.923 68 S N 1.175 116.853 115.700 -0.037 0.000 2.453 68 S HA -0.017 4.453 4.470 0.000 0.000 0.231 68 S C 0.679 175.255 174.600 -0.041 0.000 1.005 68 S CA 0.675 58.854 58.200 -0.036 0.000 0.949 68 S CB -0.290 62.893 63.200 -0.028 0.000 0.774 68 S HN 0.490 nan 8.310 nan 0.000 0.510 69 K N -0.279 120.097 120.400 -0.041 0.000 2.469 69 K HA 0.748 5.068 4.320 0.000 0.000 0.268 69 K C -1.626 174.946 176.600 -0.046 0.000 1.027 69 K CA -0.873 55.385 56.287 -0.049 0.000 0.893 69 K CB 2.225 34.700 32.500 -0.041 0.000 1.460 69 K HN 0.155 nan 8.250 nan 0.000 0.449 70 I N 0.836 121.374 120.570 -0.054 0.000 2.724 70 I HA 0.208 4.378 4.170 0.000 0.000 0.284 70 I C -1.575 174.518 176.117 -0.040 0.000 1.388 70 I CA -0.426 60.851 61.300 -0.039 0.000 1.081 70 I CB 1.440 39.419 38.000 -0.035 0.000 1.368 70 I HN 0.484 nan 8.210 nan 0.000 0.429 71 R N 5.330 125.817 120.500 -0.022 0.000 2.347 71 R HA 0.617 4.957 4.340 0.000 0.000 0.304 71 R C -1.106 175.193 176.300 -0.002 0.000 1.072 71 R CA -0.275 55.818 56.100 -0.012 0.000 0.980 71 R CB 1.682 31.981 30.300 -0.002 0.000 0.986 71 R HN 0.378 nan 8.270 nan 0.000 0.448 72 V N 4.102 124.021 119.914 0.008 0.000 2.638 72 V HA 0.341 4.461 4.120 0.000 0.000 0.306 72 V C -0.776 175.340 176.094 0.038 0.000 1.052 72 V CA -0.874 61.436 62.300 0.016 0.000 0.885 72 V CB 1.957 33.784 31.823 0.007 0.000 0.999 72 V HN 0.684 nan 8.190 nan 0.000 0.424 73 R N 4.610 125.126 120.500 0.027 0.000 2.207 73 R HA 0.791 5.131 4.340 0.000 0.000 0.334 73 R C -0.518 175.784 176.300 0.004 0.000 1.013 73 R CA 0.007 56.131 56.100 0.040 0.000 0.858 73 R CB 1.205 31.527 30.300 0.036 0.000 1.094 73 R HN 0.834 nan 8.270 nan 0.000 0.457 74 A N 3.059 125.876 122.820 -0.005 0.000 2.401 74 A HA 0.832 5.152 4.320 0.000 0.000 0.310 74 A C -1.334 176.200 177.584 -0.085 0.000 1.075 74 A CA -0.639 51.291 52.037 -0.180 0.000 0.746 74 A CB 1.898 20.542 19.000 -0.594 0.000 1.277 74 A HN 0.811 nan 8.150 nan 0.000 0.425 75 A N 1.104 123.874 122.820 -0.084 0.000 2.374 75 A HA 0.859 5.179 4.320 0.000 0.000 0.317 75 A C -0.235 177.374 177.584 0.042 0.000 1.094 75 A CA -0.691 51.413 52.037 0.110 0.000 0.765 75 A CB 1.192 20.338 19.000 0.243 0.000 1.268 75 A HN 1.029 nan 8.150 nan 0.000 0.438 76 R N 0.826 121.450 120.500 0.207 0.000 2.599 76 R HA 0.791 5.131 4.340 0.000 0.000 0.295 76 R C -1.047 175.372 176.300 0.199 0.000 0.963 76 R CA -0.362 55.786 56.100 0.080 0.000 0.883 76 R CB 0.975 31.426 30.300 0.252 0.000 1.171 76 R HN 1.255 nan 8.270 nan 0.000 0.450 77 F N -0.203 119.775 119.950 0.046 0.000 3.902 77 F HA 0.399 4.926 4.527 0.000 0.000 0.313 77 F C -1.018 174.796 175.800 0.023 0.000 0.939 77 F CA -0.553 57.468 58.000 0.034 0.000 0.790 77 F CB 0.037 39.054 39.000 0.027 0.000 1.773 77 F HN 0.822 nan 8.300 nan 0.000 0.444 78 E N -0.163 120.342 120.200 0.509 0.000 8.959 78 E HA -0.188 4.162 4.350 0.000 0.000 0.409 78 E C 0.033 176.711 176.600 0.131 0.000 1.446 78 E CA 1.105 57.693 56.400 0.312 0.000 2.542 78 E CB -0.443 29.401 29.700 0.239 0.000 1.118 78 E HN 0.904 nan 8.360 nan 0.000 0.379 79 E N 0.605 120.860 120.200 0.092 0.000 2.481 79 E HA 0.052 4.402 4.350 0.000 0.000 0.195 79 E C 1.269 177.887 176.600 0.030 0.000 1.047 79 E CA 1.465 57.897 56.400 0.054 0.000 0.867 79 E CB 0.196 29.924 29.700 0.046 0.000 0.858 79 E HN 0.451 nan 8.360 nan 0.000 0.513 80 E N 0.290 120.501 120.200 0.017 0.000 2.572 80 E HA 0.225 4.575 4.350 0.000 0.000 0.220 80 E C -0.248 176.343 176.600 -0.015 0.000 0.945 80 E CA 0.261 56.661 56.400 0.000 0.000 1.070 80 E CB 0.581 30.277 29.700 -0.006 0.000 1.090 80 E HN 0.257 nan 8.360 nan 0.000 0.506 81 G N 2.372 111.156 108.800 -0.026 0.000 3.295 81 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 81 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 81 G C -0.576 174.257 174.900 -0.111 0.000 0.958 81 G CA 0.209 45.278 45.100 -0.051 0.000 0.787 81 G HN 0.265 nan 8.290 nan 0.000 0.523 82 E N 0.411 120.484 120.200 -0.211 0.000 2.422 82 E HA 0.790 5.140 4.350 0.000 0.000 0.280 82 E C -0.501 175.868 176.600 -0.385 0.000 1.091 82 E CA -0.886 55.350 56.400 -0.273 0.000 0.849 82 E CB 1.153 30.667 29.700 -0.310 0.000 1.353 82 E HN 2.083 nan 8.360 nan 0.000 0.449 83 A N 1.457 124.080 122.820 -0.329 0.000 2.374 83 A HA 0.699 5.019 4.320 0.000 0.000 0.305 83 A C -1.075 176.337 177.584 -0.287 0.000 1.053 83 A CA -0.731 51.090 52.037 -0.359 0.000 0.726 83 A CB 0.945 19.705 19.000 -0.401 0.000 1.229 83 A HN 0.532 nan 8.150 nan 0.000 0.431 84 I N 2.778 123.211 120.570 -0.229 0.000 2.433 84 I HA 0.547 4.717 4.170 0.000 0.000 0.292 84 I C -0.813 175.242 176.117 -0.103 0.000 1.001 84 I CA -0.795 60.440 61.300 -0.109 0.000 1.119 84 I CB 1.905 39.910 38.000 0.009 0.000 1.289 84 I HN 0.390 nan 8.210 nan 0.000 0.438 85 V N 5.337 125.198 119.914 -0.088 0.000 2.962 85 V HA 0.580 4.700 4.120 0.000 0.000 0.313 85 V C -0.574 175.500 176.094 -0.032 0.000 1.099 85 V CA -0.644 61.609 62.300 -0.078 0.000 0.971 85 V CB 2.267 34.023 31.823 -0.112 0.000 1.028 85 V HN 0.917 nan 8.190 nan 0.000 0.430 86 E N 1.791 121.980 120.200 -0.017 0.000 2.458 86 E HA 0.839 5.189 4.350 0.000 0.000 0.278 86 E C -0.413 176.190 176.600 0.004 0.000 1.004 86 E CA -0.885 55.514 56.400 -0.001 0.000 0.823 86 E CB 1.963 31.666 29.700 0.005 0.000 1.396 86 E HN 0.869 nan 8.360 nan 0.000 0.463 87 A N 0.585 123.411 122.820 0.009 0.000 2.307 87 A HA 0.321 4.641 4.320 0.000 0.000 0.271 87 A C -0.103 177.488 177.584 0.012 0.000 1.188 87 A CA 0.177 52.221 52.037 0.011 0.000 0.810 87 A CB 0.007 19.015 19.000 0.014 0.000 1.123 87 A HN 0.652 nan 8.150 nan 0.000 0.509 88 E N 0.000 120.207 120.200 0.012 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