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 1q7y_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 0.000 176.710 176.600 0.183 0.000 1.382 7 E CA 0.000 56.538 56.400 0.231 0.000 0.976 7 E CB 0.000 29.793 29.700 0.156 0.000 0.812 8 R N 0.960 121.598 120.500 0.231 0.000 2.765 8 R HA 0.491 4.831 4.340 0.000 0.000 0.277 8 R C -1.954 174.456 176.300 0.183 0.000 1.028 8 R CA -0.904 55.292 56.100 0.160 0.000 0.860 8 R CB 0.827 31.182 30.300 0.091 0.000 1.270 8 R HN 0.167 nan 8.270 nan 0.000 0.484 9 V N 1.950 121.931 119.914 0.111 0.000 2.394 9 V HA 0.507 4.627 4.120 0.000 0.000 0.282 9 V C -0.476 175.667 176.094 0.081 0.000 1.031 9 V CA -0.473 61.880 62.300 0.089 0.000 0.881 9 V CB 1.498 33.351 31.823 0.050 0.000 0.982 9 V HN 0.502 nan 8.190 nan 0.000 0.451 10 V N 3.556 123.522 119.914 0.087 0.000 2.735 10 V HA 0.422 4.542 4.120 0.000 0.000 0.310 10 V C 0.111 176.193 176.094 -0.020 0.000 1.061 10 V CA -0.602 61.729 62.300 0.053 0.000 0.913 10 V CB 2.537 34.444 31.823 0.140 0.000 1.005 10 V HN 0.844 nan 8.190 nan 0.000 0.428 11 T N 6.162 120.686 114.554 -0.049 0.000 2.747 11 T HA 0.455 4.805 4.350 0.000 0.000 0.301 11 T C -0.100 174.494 174.700 -0.177 0.000 0.952 11 T CA -0.093 61.959 62.100 -0.080 0.000 0.983 11 T CB -0.176 68.665 68.868 -0.045 0.000 0.930 11 T HN 0.323 nan 8.240 nan 0.000 0.494 12 I N 6.771 127.195 120.570 -0.244 0.000 2.304 12 I HA 0.315 4.485 4.170 0.000 0.000 0.291 12 I C -2.144 173.865 176.117 -0.180 0.000 1.018 12 I CA -3.463 57.595 61.300 -0.402 0.000 1.260 12 I CB 0.729 38.488 38.000 -0.401 0.000 1.390 12 I HN 0.275 nan 8.210 nan 0.000 0.475 13 P HA 0.283 nan 4.420 nan 0.000 0.280 13 P C -0.164 177.126 177.300 -0.016 0.000 1.244 13 P CA -0.313 62.770 63.100 -0.029 0.000 0.784 13 P CB 1.725 33.437 31.700 0.019 0.000 0.913 14 L N 3.120 124.332 121.223 -0.019 0.000 3.110 14 L HA 0.280 4.620 4.340 0.000 0.000 0.266 14 L C 2.245 179.106 176.870 -0.014 0.000 1.257 14 L CA -0.274 54.556 54.840 -0.017 0.000 1.038 14 L CB -0.197 41.841 42.059 -0.034 0.000 1.395 14 L HN 0.360 nan 8.230 nan 0.000 0.566 15 R N -1.151 119.347 120.500 -0.003 0.000 2.120 15 R HA -0.122 4.218 4.340 0.000 0.000 0.234 15 R C 0.611 176.910 176.300 -0.003 0.000 1.123 15 R CA 1.473 57.571 56.100 -0.003 0.000 0.975 15 R CB -0.231 30.072 30.300 0.004 0.000 0.866 15 R HN 0.153 nan 8.270 nan 0.000 0.446 16 D N 1.057 121.460 120.400 0.005 0.000 2.378 16 D HA 0.041 4.681 4.640 0.000 0.000 0.227 16 D C 1.577 177.872 176.300 -0.009 0.000 1.012 16 D CA 0.981 54.983 54.000 0.004 0.000 0.905 16 D CB 0.343 41.153 40.800 0.016 0.000 0.895 16 D HN 0.471 nan 8.370 nan 0.000 0.532 17 A N 0.857 123.665 122.820 -0.020 0.000 1.929 17 A HA -0.148 4.172 4.320 0.000 0.000 0.216 17 A C 2.100 179.659 177.584 -0.042 0.000 1.176 17 A CA 0.668 52.682 52.037 -0.039 0.000 0.628 17 A CB -0.263 18.703 19.000 -0.056 0.000 0.816 17 A HN 0.112 nan 8.150 nan 0.000 0.444 18 R N -0.222 120.259 120.500 -0.032 0.000 2.170 18 R HA -0.147 4.193 4.340 0.000 0.000 0.242 18 R C 2.015 178.303 176.300 -0.020 0.000 1.145 18 R CA 1.150 57.234 56.100 -0.027 0.000 0.984 18 R CB -0.487 29.802 30.300 -0.019 0.000 0.869 18 R HN 0.485 nan 8.270 nan 0.000 0.455 19 A N 0.965 123.775 122.820 -0.016 0.000 2.235 19 A HA -0.057 4.263 4.320 0.000 0.000 0.208 19 A C 0.578 178.153 177.584 -0.014 0.000 1.172 19 A CA 0.287 52.318 52.037 -0.011 0.000 0.786 19 A CB -0.097 18.899 19.000 -0.006 0.000 0.804 19 A HN 0.181 nan 8.150 nan 0.000 0.479 20 E N 0.727 120.911 120.200 -0.026 0.000 2.212 20 E HA 0.448 4.798 4.350 0.000 0.000 0.270 20 E C -2.823 173.753 176.600 -0.040 0.000 0.956 20 E CA -2.765 53.612 56.400 -0.038 0.000 0.825 20 E CB 1.371 31.036 29.700 -0.059 0.000 1.167 20 E HN 0.002 nan 8.360 nan 0.000 0.400 21 P HA -0.007 nan 4.420 nan 0.000 0.263 21 P C -0.102 177.178 177.300 -0.034 0.000 1.195 21 P CA 0.007 63.114 63.100 0.012 0.000 0.762 21 P CB 0.600 32.355 31.700 0.092 0.000 0.799 22 N N 2.573 121.289 118.700 0.026 0.000 2.096 22 N HA -0.221 4.519 4.740 0.000 0.000 0.195 22 N C 1.543 177.051 175.510 -0.004 0.000 1.017 22 N CA 1.583 54.635 53.050 0.005 0.000 0.870 22 N CB -0.908 37.596 38.487 0.028 0.000 1.024 22 N HN 0.677 nan 8.380 nan 0.000 0.434 23 H N -0.097 118.944 119.070 -0.050 0.000 2.562 23 H HA 0.159 4.715 4.556 0.000 0.000 0.272 23 H C -0.031 175.252 175.328 -0.075 0.000 1.019 23 H CA 0.547 56.563 56.048 -0.055 0.000 1.160 23 H CB -0.160 29.586 29.762 -0.027 0.000 1.334 23 H HN 0.198 nan 8.280 nan 0.000 0.611 24 K N 0.729 120.857 120.400 -0.452 0.000 2.826 24 K HA 0.269 4.589 4.320 0.000 0.000 0.206 24 K C 1.248 177.679 176.600 -0.282 0.000 1.116 24 K CA -0.295 55.750 56.287 -0.403 0.000 1.045 24 K CB 0.984 33.202 32.500 -0.470 0.000 0.758 24 K HN 0.048 nan 8.250 nan 0.000 0.465 25 R N 0.862 121.206 120.500 -0.261 0.000 2.066 25 R HA -0.053 4.287 4.340 0.000 0.000 0.232 25 R C 2.261 178.385 176.300 -0.293 0.000 1.131 25 R CA 1.502 57.467 56.100 -0.224 0.000 0.955 25 R CB -0.349 29.837 30.300 -0.189 0.000 0.851 25 R HN 0.230 nan 8.270 nan 0.000 0.432 26 A N 2.274 124.791 122.820 -0.505 0.000 1.870 26 A HA -0.309 4.011 4.320 0.000 0.000 0.219 26 A C 1.614 178.979 177.584 -0.365 0.000 1.224 26 A CA 2.445 54.015 52.037 -0.779 0.000 0.650 26 A CB -0.922 16.913 19.000 -1.941 0.000 0.836 26 A HN 0.292 nan 8.150 nan 0.000 0.454 27 D N -0.649 119.624 120.400 -0.212 0.000 2.133 27 D HA -0.184 4.456 4.640 0.000 0.000 0.192 27 D C 1.867 178.168 176.300 0.002 0.000 1.001 27 D CA 1.886 55.912 54.000 0.044 0.000 0.844 27 D CB -0.291 40.544 40.800 0.058 0.000 0.944 27 D HN 0.457 nan 8.370 nan 0.000 0.447 28 K N 0.740 121.103 120.400 -0.061 0.000 2.057 28 K HA 0.037 4.357 4.320 0.000 0.000 0.206 28 K C 1.816 178.400 176.600 -0.028 0.000 1.050 28 K CA 1.281 57.545 56.287 -0.040 0.000 0.935 28 K CB -0.615 31.851 32.500 -0.058 0.000 0.715 28 K HN 0.081 nan 8.250 nan 0.000 0.439 29 A N 0.591 123.376 122.820 -0.059 0.000 1.849 29 A HA -0.236 4.084 4.320 0.000 0.000 0.217 29 A C 2.147 179.735 177.584 0.007 0.000 1.202 29 A CA 2.350 54.363 52.037 -0.039 0.000 0.629 29 A CB -0.795 18.159 19.000 -0.077 0.000 0.834 29 A HN 0.371 nan 8.150 nan 0.000 0.447 30 M N -0.186 119.437 119.600 0.038 0.000 2.128 30 M HA -0.217 4.263 4.480 0.000 0.000 0.253 30 M C 1.834 178.171 176.300 0.061 0.000 1.079 30 M CA 1.702 57.055 55.300 0.088 0.000 1.082 30 M CB -0.828 31.880 32.600 0.180 0.000 1.335 30 M HN 0.492 nan 8.290 nan 0.000 0.401 31 I N -1.651 118.947 120.570 0.047 0.000 2.406 31 I HA -0.270 3.900 4.170 0.000 0.000 0.249 31 I C 2.043 178.186 176.117 0.043 0.000 1.122 31 I CA 0.679 62.003 61.300 0.040 0.000 1.431 31 I CB -0.398 37.620 38.000 0.029 0.000 1.087 31 I HN 0.246 nan 8.210 nan 0.000 0.424 32 L N 0.531 121.778 121.223 0.041 0.000 2.017 32 L HA -0.211 4.129 4.340 0.000 0.000 0.208 32 L C 2.577 179.500 176.870 0.088 0.000 1.073 32 L CA 1.517 56.394 54.840 0.061 0.000 0.745 32 L CB -0.509 41.578 42.059 0.047 0.000 0.894 32 L HN 0.192 nan 8.230 nan 0.000 0.432 33 I N -0.231 120.374 120.570 0.058 0.000 2.113 33 I HA -0.403 3.767 4.170 0.000 0.000 0.242 33 I C 2.893 179.061 176.117 0.085 0.000 1.064 33 I CA 1.591 62.924 61.300 0.056 0.000 1.320 33 I CB -0.411 37.604 38.000 0.026 0.000 1.028 33 I HN 0.282 nan 8.210 nan 0.000 0.406 34 R N 1.157 121.692 120.500 0.059 0.000 2.103 34 R HA -0.223 4.117 4.340 0.000 0.000 0.242 34 R C 2.065 178.406 176.300 0.069 0.000 1.142 34 R CA 2.029 58.156 56.100 0.046 0.000 0.960 34 R CB -0.185 30.132 30.300 0.028 0.000 0.858 34 R HN 0.479 nan 8.270 nan 0.000 0.439 35 E N -1.059 119.190 120.200 0.082 0.000 2.274 35 E HA -0.196 4.154 4.350 0.000 0.000 0.194 35 E C 1.855 178.519 176.600 0.106 0.000 0.996 35 E CA 0.559 57.002 56.400 0.073 0.000 0.840 35 E CB -0.211 29.521 29.700 0.054 0.000 0.772 35 E HN 0.506 nan 8.360 nan 0.000 0.491 36 H N 1.718 120.844 119.070 0.094 0.000 2.284 36 H HA -0.031 4.525 4.556 0.000 0.000 0.304 36 H C 2.186 177.680 175.328 0.276 0.000 1.069 36 H CA 1.202 57.371 56.048 0.202 0.000 1.327 36 H CB -0.027 29.852 29.762 0.195 0.000 1.387 36 H HN 0.106 nan 8.280 nan 0.000 0.498 37 L N 0.432 121.885 121.223 0.382 0.000 1.989 37 L HA -0.197 4.143 4.340 0.000 0.000 0.211 37 L C 3.150 180.161 176.870 0.234 0.000 1.071 37 L CA 1.275 56.293 54.840 0.298 0.000 0.749 37 L CB -0.827 41.237 42.059 0.008 0.000 0.890 37 L HN 0.263 nan 8.230 nan 0.000 0.431 38 A N 0.146 123.030 122.820 0.107 0.000 1.948 38 A HA -0.279 4.041 4.320 0.000 0.000 0.220 38 A C 2.442 180.060 177.584 0.057 0.000 1.177 38 A CA 2.304 54.381 52.037 0.066 0.000 0.636 38 A CB -0.512 18.502 19.000 0.023 0.000 0.815 38 A HN 0.456 nan 8.150 nan 0.000 0.449 39 K N -1.749 118.648 120.400 -0.006 0.000 2.137 39 K HA -0.105 4.215 4.320 0.000 0.000 0.202 39 K C 1.521 178.002 176.600 -0.199 0.000 1.052 39 K CA 1.013 57.206 56.287 -0.156 0.000 0.961 39 K CB -0.252 32.053 32.500 -0.325 0.000 0.741 39 K HN 0.604 nan 8.250 nan 0.000 0.452 40 H N -1.147 117.932 119.070 0.015 0.000 2.551 40 H HA 0.027 4.583 4.556 0.000 0.000 0.266 40 H C 0.182 175.440 175.328 -0.116 0.000 0.977 40 H CA 0.664 56.686 56.048 -0.043 0.000 1.163 40 H CB 0.316 30.055 29.762 -0.038 0.000 1.381 40 H HN 0.168 nan 8.280 nan 0.000 0.581 41 F N 0.142 120.135 119.950 0.070 0.000 2.764 41 F HA 0.183 4.710 4.527 0.000 0.000 0.310 41 F C 0.787 176.589 175.800 0.003 0.000 1.124 41 F CA -0.384 57.642 58.000 0.042 0.000 1.252 41 F CB 0.429 39.454 39.000 0.041 0.000 1.010 41 F HN -0.283 nan 8.300 nan 0.000 0.518 42 S N 1.169 116.927 115.700 0.096 0.000 3.229 42 S HA -0.116 4.354 4.470 0.000 0.000 0.319 42 S C -0.015 174.614 174.600 0.049 0.000 0.897 42 S CA 0.222 58.446 58.200 0.039 0.000 1.333 42 S CB -1.135 62.069 63.200 0.007 0.000 0.914 42 S HN 0.151 nan 8.310 nan 0.000 0.498 43 V N 0.875 120.818 119.914 0.050 0.000 3.182 43 V HA 0.453 4.573 4.120 0.000 0.000 0.308 43 V C -0.170 175.928 176.094 0.005 0.000 1.240 43 V CA -1.179 61.135 62.300 0.024 0.000 1.063 43 V CB 2.250 34.087 31.823 0.024 0.000 1.076 43 V HN 0.344 nan 8.190 nan 0.000 0.446 44 D N 0.448 120.842 120.400 -0.009 0.000 2.304 44 D HA 0.297 4.937 4.640 0.000 0.000 0.247 44 D C 1.064 177.355 176.300 -0.015 0.000 1.089 44 D CA -0.160 53.833 54.000 -0.012 0.000 0.910 44 D CB 1.156 41.947 40.800 -0.015 0.000 1.199 44 D HN 0.600 nan 8.370 nan 0.000 0.426 45 E N 0.718 120.912 120.200 -0.010 0.000 2.401 45 E HA -0.148 4.202 4.350 0.000 0.000 0.199 45 E C 0.448 177.038 176.600 -0.016 0.000 1.023 45 E CA 0.673 57.067 56.400 -0.009 0.000 0.859 45 E CB 0.178 29.876 29.700 -0.002 0.000 0.780 45 E HN 0.452 nan 8.360 nan 0.000 0.523 46 D N 0.876 121.264 120.400 -0.019 0.000 2.194 46 D HA -0.044 4.596 4.640 0.000 0.000 0.204 46 D C 1.861 178.141 176.300 -0.033 0.000 0.964 46 D CA 0.841 54.828 54.000 -0.021 0.000 0.846 46 D CB 0.117 40.906 40.800 -0.018 0.000 0.962 46 D HN 0.169 nan 8.370 nan 0.000 0.490 47 A N 1.010 123.804 122.820 -0.042 0.000 2.067 47 A HA 0.030 4.350 4.320 0.000 0.000 0.217 47 A C 1.313 178.845 177.584 -0.085 0.000 1.156 47 A CA 0.156 52.153 52.037 -0.066 0.000 0.683 47 A CB -0.082 18.875 19.000 -0.072 0.000 0.808 47 A HN 0.040 nan 8.150 nan 0.000 0.455 48 V N 1.631 121.503 119.914 -0.070 0.000 2.421 48 V HA 0.175 4.295 4.120 0.000 0.000 0.271 48 V C 0.523 176.574 176.094 -0.073 0.000 1.031 48 V CA 0.075 62.324 62.300 -0.085 0.000 1.032 48 V CB -0.127 31.658 31.823 -0.063 0.000 1.009 48 V HN 0.583 nan 8.190 nan 0.000 0.477 49 R N 6.163 126.610 120.500 -0.088 0.000 2.338 49 R HA 0.618 4.958 4.340 0.000 0.000 0.317 49 R C -1.256 175.011 176.300 -0.055 0.000 0.968 49 R CA -0.620 55.444 56.100 -0.060 0.000 0.849 49 R CB 0.945 31.214 30.300 -0.051 0.000 1.128 49 R HN 0.689 nan 8.270 nan 0.000 0.448 50 L N 3.913 125.114 121.223 -0.036 0.000 2.265 50 L HA 0.303 4.643 4.340 0.000 0.000 0.289 50 L C -0.177 176.682 176.870 -0.019 0.000 1.033 50 L CA -0.996 53.827 54.840 -0.028 0.000 0.814 50 L CB 1.462 43.514 42.059 -0.012 0.000 1.203 50 L HN 0.751 nan 8.230 nan 0.000 0.423 51 D N 5.010 125.400 120.400 -0.017 0.000 2.414 51 D HA 0.079 4.719 4.640 0.000 0.000 0.242 51 D C -1.579 174.716 176.300 -0.008 0.000 1.129 51 D CA -1.144 52.850 54.000 -0.011 0.000 0.885 51 D CB 1.367 42.164 40.800 -0.005 0.000 1.198 51 D HN 0.213 nan 8.370 nan 0.000 0.437 52 P HA -0.231 nan 4.420 nan 0.000 0.218 52 P C 1.237 178.533 177.300 -0.006 0.000 1.146 52 P CA 1.636 64.723 63.100 -0.021 0.000 0.820 52 P CB -0.052 31.631 31.700 -0.029 0.000 0.778 53 S N -0.552 115.148 115.700 0.000 0.000 2.359 53 S HA -0.236 4.234 4.470 0.000 0.000 0.223 53 S C 1.950 176.563 174.600 0.022 0.000 1.039 53 S CA 1.530 59.736 58.200 0.009 0.000 1.042 53 S CB -1.761 61.443 63.200 0.007 0.000 0.915 53 S HN 0.088 nan 8.310 nan 0.000 0.439 54 I N 2.508 123.090 120.570 0.020 0.000 2.264 54 I HA -0.225 3.945 4.170 0.000 0.000 0.248 54 I C 2.822 178.981 176.117 0.069 0.000 1.111 54 I CA 1.742 63.061 61.300 0.032 0.000 1.382 54 I CB -0.667 37.344 38.000 0.020 0.000 1.060 54 I HN 0.406 nan 8.210 nan 0.000 0.418 55 N N 1.168 119.908 118.700 0.066 0.000 2.062 55 N HA -0.206 4.534 4.740 0.000 0.000 0.191 55 N C 1.716 177.327 175.510 0.168 0.000 1.042 55 N CA 1.688 54.807 53.050 0.116 0.000 0.845 55 N CB -0.118 38.365 38.487 -0.006 0.000 1.024 55 N HN 0.261 nan 8.380 nan 0.000 0.424 56 E N -0.225 120.020 120.200 0.075 0.000 2.171 56 E HA -0.218 4.132 4.350 0.000 0.000 0.197 56 E C 1.847 178.519 176.600 0.120 0.000 0.997 56 E CA 1.148 57.602 56.400 0.090 0.000 0.810 56 E CB -0.234 29.488 29.700 0.037 0.000 0.738 56 E HN 0.518 nan 8.360 nan 0.000 0.467 57 A N 1.399 124.275 122.820 0.093 0.000 1.898 57 A HA -0.044 4.276 4.320 0.000 0.000 0.216 57 A C 2.386 180.023 177.584 0.088 0.000 1.181 57 A CA 1.529 53.609 52.037 0.071 0.000 0.620 57 A CB -0.531 18.495 19.000 0.043 0.000 0.819 57 A HN 0.292 nan 8.150 nan 0.000 0.442 58 A N -2.263 120.634 122.820 0.128 0.000 2.066 58 A HA -0.029 4.291 4.320 0.000 0.000 0.218 58 A C 1.530 179.142 177.584 0.046 0.000 1.157 58 A CA 1.054 53.141 52.037 0.083 0.000 0.670 58 A CB -0.615 18.444 19.000 0.098 0.000 0.804 58 A HN 0.714 nan 8.150 nan 0.000 0.453 59 W N -1.020 120.275 121.300 -0.009 0.000 3.239 59 W HA 0.508 5.168 4.660 -0.000 0.000 0.348 59 W C 2.052 178.568 176.519 -0.005 0.000 1.183 59 W CA -0.361 56.980 57.345 -0.007 0.000 1.819 59 W CB -0.249 29.207 29.460 -0.006 0.000 1.091 59 W HN 0.349 nan 8.180 nan 0.000 0.629 60 A N 1.254 124.169 122.820 0.157 0.000 1.896 60 A HA -0.250 4.070 4.320 0.000 0.000 0.220 60 A C 1.852 179.480 177.584 0.073 0.000 1.206 60 A CA 1.678 53.773 52.037 0.097 0.000 0.647 60 A CB -0.497 18.537 19.000 0.057 0.000 0.828 60 A HN 0.331 nan 8.150 nan 0.000 0.455 61 R N -0.830 119.693 120.500 0.039 0.000 2.702 61 R HA 0.413 4.753 4.340 0.000 0.000 0.314 61 R C 0.497 176.804 176.300 0.011 0.000 1.152 61 R CA 0.394 56.506 56.100 0.020 0.000 1.097 61 R CB -0.212 30.087 30.300 -0.002 0.000 1.343 61 R HN 0.827 nan 8.270 nan 0.000 0.575 62 G N 0.804 109.628 108.800 0.041 0.000 2.603 62 G HA2 -0.248 3.712 3.960 0.000 0.000 0.686 62 G HA3 -0.248 3.712 3.960 0.000 0.000 0.686 62 G C -0.255 174.581 174.900 -0.107 0.000 1.286 62 G CA -0.489 44.627 45.100 0.026 0.000 0.871 62 G HN 0.330 nan 8.290 nan 0.000 0.568 63 R N -0.072 120.334 120.500 -0.157 0.000 2.276 63 R HA 0.382 4.722 4.340 0.000 0.000 0.203 63 R C 2.177 178.264 176.300 -0.354 0.000 1.017 63 R CA 2.015 57.842 56.100 -0.455 0.000 1.010 63 R CB -0.258 29.886 30.300 -0.261 0.000 0.900 63 R HN 1.100 nan 8.270 nan 0.000 0.469 64 A N -0.361 122.347 122.820 -0.188 0.000 2.419 64 A HA 0.232 4.552 4.320 0.000 0.000 0.233 64 A C -0.251 177.266 177.584 -0.112 0.000 1.217 64 A CA -0.390 51.570 52.037 -0.129 0.000 0.944 64 A CB 0.474 19.447 19.000 -0.044 0.000 1.025 64 A HN 0.172 nan 8.150 nan 0.000 0.524 65 N N 1.344 119.972 118.700 -0.120 0.000 3.012 65 N HA 0.194 4.934 4.740 0.000 0.000 0.270 65 N C -1.078 174.370 175.510 -0.103 0.000 1.469 65 N CA 0.170 53.168 53.050 -0.086 0.000 0.928 65 N CB 1.054 39.510 38.487 -0.051 0.000 1.219 65 N HN 0.047 nan 8.380 nan 0.000 0.492 66 T N 2.453 116.933 114.554 -0.123 0.000 2.875 66 T HA 0.356 4.706 4.350 0.000 0.000 0.284 66 T C -1.987 172.669 174.700 -0.074 0.000 0.995 66 T CA -1.028 61.001 62.100 -0.119 0.000 1.060 66 T CB 1.561 70.332 68.868 -0.162 0.000 0.967 66 T HN 0.251 nan 8.240 nan 0.000 0.476 67 P HA 0.089 nan 4.420 nan 0.000 0.269 67 P C 0.719 177.996 177.300 -0.038 0.000 1.215 67 P CA -0.235 62.843 63.100 -0.037 0.000 0.780 67 P CB 0.739 32.423 31.700 -0.027 0.000 0.898 68 S N 1.185 116.867 115.700 -0.030 0.000 2.481 68 S HA -0.008 4.462 4.470 0.000 0.000 0.231 68 S C 0.639 175.222 174.600 -0.028 0.000 0.996 68 S CA 0.582 58.765 58.200 -0.027 0.000 0.942 68 S CB -0.276 62.911 63.200 -0.020 0.000 0.768 68 S HN 0.515 nan 8.310 nan 0.000 0.520 69 K N -0.439 119.943 120.400 -0.031 0.000 2.499 69 K HA 0.734 5.054 4.320 0.000 0.000 0.277 69 K C -1.718 174.859 176.600 -0.039 0.000 1.025 69 K CA -0.866 55.398 56.287 -0.038 0.000 0.900 69 K CB 2.057 34.537 32.500 -0.033 0.000 1.494 69 K HN 0.150 nan 8.250 nan 0.000 0.442 70 I N 0.824 121.364 120.570 -0.050 0.000 2.731 70 I HA 0.216 4.386 4.170 0.000 0.000 0.286 70 I C -1.533 174.555 176.117 -0.049 0.000 1.421 70 I CA -0.408 60.868 61.300 -0.041 0.000 1.071 70 I CB 1.548 39.527 38.000 -0.035 0.000 1.375 70 I HN 0.478 nan 8.210 nan 0.000 0.425 71 R N 5.089 125.571 120.500 -0.030 0.000 2.390 71 R HA 0.693 5.033 4.340 0.000 0.000 0.291 71 R C -1.209 175.081 176.300 -0.017 0.000 1.070 71 R CA -0.382 55.704 56.100 -0.024 0.000 1.014 71 R CB 1.802 32.096 30.300 -0.010 0.000 1.007 71 R HN 0.384 nan 8.270 nan 0.000 0.466 72 V N 3.575 123.482 119.914 -0.011 0.000 2.733 72 V HA 0.320 4.440 4.120 0.000 0.000 0.306 72 V C -1.007 175.100 176.094 0.021 0.000 1.084 72 V CA -0.809 61.489 62.300 -0.005 0.000 0.905 72 V CB 2.082 33.891 31.823 -0.024 0.000 1.010 72 V HN 0.690 nan 8.190 nan 0.000 0.424 73 R N 4.123 124.635 120.500 0.019 0.000 2.229 73 R HA 0.813 5.153 4.340 0.000 0.000 0.328 73 R C -0.511 175.797 176.300 0.013 0.000 1.009 73 R CA 0.073 56.199 56.100 0.044 0.000 0.864 73 R CB 1.390 31.714 30.300 0.040 0.000 1.085 73 R HN 0.869 nan 8.270 nan 0.000 0.453 74 A N 2.941 125.785 122.820 0.040 0.000 2.386 74 A HA 0.803 5.123 4.320 0.000 0.000 0.311 74 A C -1.345 176.269 177.584 0.049 0.000 1.068 74 A CA -0.623 51.336 52.037 -0.131 0.000 0.743 74 A CB 1.868 20.474 19.000 -0.658 0.000 1.258 74 A HN 0.798 nan 8.150 nan 0.000 0.429 75 A N 1.427 124.262 122.820 0.026 0.000 2.354 75 A HA 0.907 5.227 4.320 0.000 0.000 0.321 75 A C -0.140 177.541 177.584 0.162 0.000 1.125 75 A CA -0.730 51.432 52.037 0.209 0.000 0.799 75 A CB 1.192 20.358 19.000 0.276 0.000 1.293 75 A HN 1.062 nan 8.150 nan 0.000 0.452 76 R N 0.599 121.274 120.500 0.291 0.000 2.628 76 R HA 0.747 5.087 4.340 0.000 0.000 0.288 76 R C -1.306 175.116 176.300 0.202 0.000 0.980 76 R CA -0.370 55.809 56.100 0.132 0.000 0.891 76 R CB 1.109 31.580 30.300 0.284 0.000 1.188 76 R HN 1.231 nan 8.270 nan 0.000 0.450 77 F N -0.147 119.840 119.950 0.060 0.000 3.870 77 F HA 0.437 4.964 4.527 0.000 0.000 0.319 77 F C -0.955 174.863 175.800 0.029 0.000 0.975 77 F CA -0.529 57.497 58.000 0.043 0.000 0.799 77 F CB 0.090 39.112 39.000 0.036 0.000 1.712 77 F HN 0.833 nan 8.300 nan 0.000 0.460 78 E N -0.078 120.426 120.200 0.506 0.000 8.995 78 E HA -0.212 4.138 4.350 0.000 0.000 0.298 78 E C 0.267 176.944 176.600 0.128 0.000 1.447 78 E CA 1.106 57.697 56.400 0.318 0.000 2.523 78 E CB -0.355 29.502 29.700 0.262 0.000 1.154 78 E HN 0.895 nan 8.360 nan 0.000 0.427 79 E N 0.632 120.887 120.200 0.091 0.000 2.418 79 E HA -0.052 4.298 4.350 0.000 0.000 0.197 79 E C 1.428 178.044 176.600 0.027 0.000 1.026 79 E CA 1.827 58.258 56.400 0.052 0.000 0.862 79 E CB 0.061 29.788 29.700 0.045 0.000 0.799 79 E HN 0.460 nan 8.360 nan 0.000 0.518 80 E N 0.122 120.329 120.200 0.012 0.000 2.541 80 E HA 0.223 4.573 4.350 0.000 0.000 0.219 80 E C -0.151 176.438 176.600 -0.019 0.000 0.922 80 E CA 0.319 56.717 56.400 -0.004 0.000 1.095 80 E CB 0.585 30.279 29.700 -0.010 0.000 1.112 80 E HN 0.263 nan 8.360 nan 0.000 0.516 81 G N 2.003 110.783 108.800 -0.034 0.000 2.895 81 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 81 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 81 G C -0.551 174.275 174.900 -0.122 0.000 1.108 81 G CA 0.031 45.096 45.100 -0.059 0.000 0.761 81 G HN 0.264 nan 8.290 nan 0.000 0.611 82 E N -0.128 119.946 120.200 -0.210 0.000 2.388 82 E HA 0.782 5.132 4.350 0.000 0.000 0.269 82 E C -0.547 175.854 176.600 -0.332 0.000 1.172 82 E CA -0.849 55.393 56.400 -0.263 0.000 0.887 82 E CB 0.919 30.426 29.700 -0.321 0.000 1.544 82 E HN 2.282 nan 8.360 nan 0.000 0.451 83 A N 0.935 123.567 122.820 -0.312 0.000 2.437 83 A HA 0.656 4.976 4.320 0.000 0.000 0.293 83 A C -1.326 176.102 177.584 -0.260 0.000 1.038 83 A CA -0.644 51.204 52.037 -0.315 0.000 0.708 83 A CB 0.988 19.773 19.000 -0.358 0.000 1.251 83 A HN 0.502 nan 8.150 nan 0.000 0.409 84 I N 2.982 123.442 120.570 -0.183 0.000 2.378 84 I HA 0.549 4.719 4.170 0.000 0.000 0.291 84 I C -0.692 175.378 176.117 -0.078 0.000 0.992 84 I CA -0.815 60.436 61.300 -0.081 0.000 1.154 84 I CB 1.867 39.890 38.000 0.039 0.000 1.315 84 I HN 0.415 nan 8.210 nan 0.000 0.448 85 V N 5.359 125.223 119.914 -0.082 0.000 3.001 85 V HA 0.622 4.742 4.120 0.000 0.000 0.314 85 V C -0.542 175.531 176.094 -0.035 0.000 1.099 85 V CA -0.649 61.605 62.300 -0.076 0.000 0.989 85 V CB 2.243 33.993 31.823 -0.122 0.000 1.040 85 V HN 0.907 nan 8.190 nan 0.000 0.434 86 E N 1.343 121.530 120.200 -0.022 0.000 2.445 86 E HA 0.801 5.151 4.350 0.000 0.000 0.279 86 E C -0.396 176.203 176.600 -0.002 0.000 1.018 86 E CA -0.842 55.553 56.400 -0.007 0.000 0.816 86 E CB 1.903 31.605 29.700 0.002 0.000 1.356 86 E HN 0.883 nan 8.360 nan 0.000 0.462 87 A N 0.747 123.569 122.820 0.003 0.000 2.297 87 A HA 0.272 4.592 4.320 0.000 0.000 0.279 87 A C -0.038 177.550 177.584 0.007 0.000 1.219 87 A CA 0.437 52.477 52.037 0.005 0.000 0.827 87 A CB -0.060 18.946 19.000 0.009 0.000 1.129 87 A HN 0.666 nan 8.150 nan 0.000 0.511 88 E N 0.000 120.204 120.200 0.007 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.406 56.400 0.009 0.000 0.976 88 E CB 0.000 29.706 29.700 0.010 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440