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 1vqo_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 0.000 176.725 176.600 0.209 0.000 1.382 7 E CA 0.000 56.553 56.400 0.255 0.000 0.976 7 E CB 0.000 29.798 29.700 0.163 0.000 0.812 8 R N 1.832 122.491 120.500 0.266 0.000 2.728 8 R HA 0.532 4.872 4.340 0.000 0.000 0.274 8 R C -1.963 174.455 176.300 0.197 0.000 1.030 8 R CA -0.735 55.476 56.100 0.186 0.000 0.876 8 R CB 1.225 31.602 30.300 0.129 0.000 1.259 8 R HN 0.202 nan 8.270 nan 0.000 0.468 9 V N 2.145 122.134 119.914 0.124 0.000 2.370 9 V HA 0.485 4.605 4.120 0.000 0.000 0.279 9 V C -0.435 175.714 176.094 0.091 0.000 1.029 9 V CA -0.494 61.863 62.300 0.095 0.000 0.870 9 V CB 1.445 33.301 31.823 0.054 0.000 0.984 9 V HN 0.494 nan 8.190 nan 0.000 0.451 10 V N 3.604 123.575 119.914 0.095 0.000 2.769 10 V HA 0.499 4.619 4.120 0.000 0.000 0.312 10 V C 0.109 176.197 176.094 -0.011 0.000 1.061 10 V CA -0.543 61.797 62.300 0.066 0.000 0.931 10 V CB 2.598 34.517 31.823 0.159 0.000 1.010 10 V HN 0.838 nan 8.190 nan 0.000 0.433 11 T N 5.619 120.143 114.554 -0.051 0.000 2.770 11 T HA 0.490 4.840 4.350 0.000 0.000 0.297 11 T C -0.262 174.316 174.700 -0.204 0.000 0.997 11 T CA -0.204 61.840 62.100 -0.092 0.000 0.949 11 T CB 0.096 68.931 68.868 -0.055 0.000 0.941 11 T HN 0.289 nan 8.240 nan 0.000 0.457 12 I N 6.978 127.384 120.570 -0.274 0.000 2.325 12 I HA 0.308 4.478 4.170 0.000 0.000 0.291 12 I C -2.039 173.943 176.117 -0.224 0.000 1.019 12 I CA -3.681 57.353 61.300 -0.444 0.000 1.302 12 I CB 0.502 38.258 38.000 -0.407 0.000 1.401 12 I HN 0.295 nan 8.210 nan 0.000 0.485 13 P HA 0.315 nan 4.420 nan 0.000 0.285 13 P C -0.136 177.133 177.300 -0.052 0.000 1.259 13 P CA -0.363 62.695 63.100 -0.069 0.000 0.794 13 P CB 1.782 33.469 31.700 -0.020 0.000 0.940 14 L N 3.185 124.381 121.223 -0.045 0.000 3.014 14 L HA 0.262 4.602 4.340 0.000 0.000 0.263 14 L C 2.293 179.145 176.870 -0.031 0.000 1.207 14 L CA -0.252 54.565 54.840 -0.039 0.000 1.017 14 L CB -0.315 41.712 42.059 -0.053 0.000 1.360 14 L HN 0.323 nan 8.230 nan 0.000 0.560 15 R N -1.008 119.479 120.500 -0.021 0.000 2.152 15 R HA -0.128 4.212 4.340 0.000 0.000 0.232 15 R C 0.744 177.035 176.300 -0.015 0.000 1.117 15 R CA 1.331 57.420 56.100 -0.018 0.000 0.981 15 R CB -0.409 29.885 30.300 -0.010 0.000 0.870 15 R HN 0.168 nan 8.270 nan 0.000 0.451 16 D N 1.264 121.660 120.400 -0.007 0.000 2.371 16 D HA -0.001 4.639 4.640 0.000 0.000 0.221 16 D C 1.589 177.878 176.300 -0.018 0.000 0.986 16 D CA 1.110 55.107 54.000 -0.004 0.000 0.899 16 D CB 0.181 40.988 40.800 0.011 0.000 0.902 16 D HN 0.474 nan 8.370 nan 0.000 0.530 17 A N 0.463 123.265 122.820 -0.031 0.000 2.119 17 A HA -0.096 4.224 4.320 0.000 0.000 0.217 17 A C 2.031 179.583 177.584 -0.053 0.000 1.153 17 A CA 0.451 52.458 52.037 -0.050 0.000 0.692 17 A CB -0.243 18.714 19.000 -0.071 0.000 0.799 17 A HN 0.097 nan 8.150 nan 0.000 0.458 18 R N -0.441 120.035 120.500 -0.040 0.000 2.285 18 R HA 0.009 4.349 4.340 0.000 0.000 0.213 18 R C 2.039 178.321 176.300 -0.029 0.000 1.068 18 R CA 0.745 56.824 56.100 -0.036 0.000 1.004 18 R CB -0.268 30.016 30.300 -0.026 0.000 0.873 18 R HN 0.499 nan 8.270 nan 0.000 0.467 19 A N 0.885 123.690 122.820 -0.026 0.000 2.066 19 A HA -0.082 4.238 4.320 0.000 0.000 0.218 19 A C 0.869 178.438 177.584 -0.026 0.000 1.157 19 A CA 0.412 52.437 52.037 -0.020 0.000 0.670 19 A CB 0.020 19.012 19.000 -0.014 0.000 0.804 19 A HN 0.181 nan 8.150 nan 0.000 0.453 20 E N 0.729 120.904 120.200 -0.042 0.000 2.283 20 E HA 0.383 4.733 4.350 0.000 0.000 0.271 20 E C -2.505 174.055 176.600 -0.065 0.000 1.031 20 E CA -2.597 53.768 56.400 -0.058 0.000 0.868 20 E CB 0.712 30.362 29.700 -0.084 0.000 1.094 20 E HN 0.101 nan 8.360 nan 0.000 0.401 21 P HA -0.051 nan 4.420 nan 0.000 0.265 21 P C -0.222 177.026 177.300 -0.087 0.000 1.187 21 P CA 0.119 63.199 63.100 -0.032 0.000 0.766 21 P CB 0.556 32.272 31.700 0.027 0.000 0.820 22 N N 1.621 120.324 118.700 0.005 0.000 2.289 22 N HA -0.163 4.577 4.740 0.000 0.000 0.184 22 N C 1.593 177.090 175.510 -0.022 0.000 1.016 22 N CA 1.159 54.200 53.050 -0.014 0.000 0.872 22 N CB -0.711 37.786 38.487 0.017 0.000 0.973 22 N HN 0.664 nan 8.380 nan 0.000 0.433 23 H N -0.042 119.002 119.070 -0.043 0.000 2.559 23 H HA 0.162 4.718 4.556 0.000 0.000 0.273 23 H C 0.175 175.464 175.328 -0.066 0.000 1.000 23 H CA 0.595 56.617 56.048 -0.043 0.000 1.195 23 H CB 0.003 29.754 29.762 -0.018 0.000 1.368 23 H HN 0.123 nan 8.280 nan 0.000 0.592 24 K N 0.716 120.823 120.400 -0.490 0.000 2.592 24 K HA 0.251 4.571 4.320 0.000 0.000 0.203 24 K C 1.478 177.894 176.600 -0.308 0.000 1.070 24 K CA -0.301 55.745 56.287 -0.401 0.000 1.062 24 K CB 0.852 33.077 32.500 -0.458 0.000 0.814 24 K HN 0.087 nan 8.250 nan 0.000 0.502 25 R N 0.699 121.036 120.500 -0.272 0.000 2.105 25 R HA -0.128 4.212 4.340 0.000 0.000 0.239 25 R C 2.209 178.320 176.300 -0.315 0.000 1.135 25 R CA 1.606 57.564 56.100 -0.236 0.000 0.967 25 R CB -0.475 29.714 30.300 -0.186 0.000 0.861 25 R HN 0.183 nan 8.270 nan 0.000 0.442 26 A N 1.969 124.482 122.820 -0.511 0.000 1.892 26 A HA -0.253 4.067 4.320 0.000 0.000 0.218 26 A C 1.526 178.767 177.584 -0.571 0.000 1.188 26 A CA 2.166 53.718 52.037 -0.807 0.000 0.631 26 A CB -0.610 17.334 19.000 -1.760 0.000 0.822 26 A HN 0.259 nan 8.150 nan 0.000 0.447 27 D N -0.645 119.508 120.400 -0.411 0.000 2.104 27 D HA -0.162 4.478 4.640 0.000 0.000 0.194 27 D C 1.945 178.208 176.300 -0.061 0.000 0.994 27 D CA 1.751 55.703 54.000 -0.079 0.000 0.830 27 D CB -0.168 40.622 40.800 -0.017 0.000 0.959 27 D HN 0.373 nan 8.370 nan 0.000 0.452 28 K N 0.733 121.069 120.400 -0.107 0.000 2.097 28 K HA -0.005 4.315 4.320 0.000 0.000 0.206 28 K C 1.794 178.360 176.600 -0.057 0.000 1.049 28 K CA 1.265 57.510 56.287 -0.070 0.000 0.933 28 K CB -0.553 31.897 32.500 -0.083 0.000 0.717 28 K HN 0.098 nan 8.250 nan 0.000 0.442 29 A N 0.137 122.901 122.820 -0.094 0.000 1.883 29 A HA -0.182 4.138 4.320 0.000 0.000 0.217 29 A C 2.153 179.722 177.584 -0.024 0.000 1.186 29 A CA 2.005 53.999 52.037 -0.072 0.000 0.624 29 A CB -0.551 18.380 19.000 -0.116 0.000 0.822 29 A HN 0.374 nan 8.150 nan 0.000 0.444 30 M N -0.405 119.196 119.600 0.001 0.000 2.279 30 M HA -0.002 4.478 4.480 0.000 0.000 0.264 30 M C 1.727 178.052 176.300 0.041 0.000 1.062 30 M CA 1.183 56.515 55.300 0.054 0.000 1.099 30 M CB -0.568 32.111 32.600 0.132 0.000 1.394 30 M HN 0.465 nan 8.290 nan 0.000 0.426 31 I N -1.395 119.191 120.570 0.027 0.000 2.277 31 I HA -0.270 3.900 4.170 0.000 0.000 0.243 31 I C 1.939 178.076 176.117 0.033 0.000 1.094 31 I CA 0.867 62.183 61.300 0.027 0.000 1.393 31 I CB -0.351 37.659 38.000 0.017 0.000 1.078 31 I HN 0.196 nan 8.210 nan 0.000 0.417 32 L N 0.527 121.767 121.223 0.027 0.000 2.079 32 L HA -0.246 4.094 4.340 0.000 0.000 0.210 32 L C 2.509 179.425 176.870 0.078 0.000 1.081 32 L CA 1.521 56.391 54.840 0.049 0.000 0.752 32 L CB -0.519 41.557 42.059 0.028 0.000 0.896 32 L HN 0.246 nan 8.230 nan 0.000 0.433 33 I N -0.494 120.103 120.570 0.045 0.000 2.179 33 I HA -0.310 3.860 4.170 0.000 0.000 0.242 33 I C 2.874 179.037 176.117 0.075 0.000 1.088 33 I CA 1.282 62.609 61.300 0.044 0.000 1.357 33 I CB -0.346 37.661 38.000 0.012 0.000 1.051 33 I HN 0.252 nan 8.210 nan 0.000 0.409 34 R N 1.235 121.767 120.500 0.054 0.000 2.096 34 R HA -0.180 4.160 4.340 0.000 0.000 0.235 34 R C 2.034 178.374 176.300 0.066 0.000 1.127 34 R CA 1.605 57.731 56.100 0.044 0.000 0.968 34 R CB -0.073 30.243 30.300 0.027 0.000 0.861 34 R HN 0.439 nan 8.270 nan 0.000 0.440 35 E N -0.824 119.425 120.200 0.082 0.000 2.107 35 E HA -0.206 4.144 4.350 0.000 0.000 0.191 35 E C 1.952 178.631 176.600 0.131 0.000 0.982 35 E CA 0.752 57.201 56.400 0.082 0.000 0.809 35 E CB -0.283 29.457 29.700 0.067 0.000 0.756 35 E HN 0.475 nan 8.360 nan 0.000 0.459 36 H N 1.476 120.605 119.070 0.099 0.000 2.321 36 H HA -0.062 4.494 4.556 0.000 0.000 0.300 36 H C 2.189 177.680 175.328 0.272 0.000 1.087 36 H CA 1.249 57.415 56.048 0.196 0.000 1.319 36 H CB -0.029 29.817 29.762 0.140 0.000 1.379 36 H HN 0.109 nan 8.280 nan 0.000 0.501 37 L N 0.268 121.690 121.223 0.331 0.000 2.017 37 L HA -0.164 4.176 4.340 0.000 0.000 0.208 37 L C 3.170 180.170 176.870 0.216 0.000 1.073 37 L CA 1.143 56.134 54.840 0.252 0.000 0.745 37 L CB -0.664 41.401 42.059 0.009 0.000 0.894 37 L HN 0.257 nan 8.230 nan 0.000 0.432 38 A N -0.110 122.777 122.820 0.111 0.000 1.917 38 A HA -0.282 4.038 4.320 0.000 0.000 0.219 38 A C 2.422 180.048 177.584 0.069 0.000 1.182 38 A CA 2.191 54.272 52.037 0.073 0.000 0.633 38 A CB -0.512 18.509 19.000 0.033 0.000 0.819 38 A HN 0.360 nan 8.150 nan 0.000 0.448 39 K N -1.203 119.213 120.400 0.026 0.000 1.973 39 K HA -0.178 4.142 4.320 0.000 0.000 0.210 39 K C 1.913 178.424 176.600 -0.149 0.000 1.045 39 K CA 1.435 57.656 56.287 -0.110 0.000 0.937 39 K CB -0.450 31.902 32.500 -0.246 0.000 0.721 39 K HN 0.652 nan 8.250 nan 0.000 0.438 40 H N -1.219 117.850 119.070 -0.002 0.000 2.489 40 H HA -0.101 4.455 4.556 0.000 0.000 0.293 40 H C 0.955 176.266 175.328 -0.029 0.000 1.066 40 H CA 1.057 57.097 56.048 -0.013 0.000 1.305 40 H CB 0.110 29.868 29.762 -0.006 0.000 1.386 40 H HN 0.196 nan 8.280 nan 0.000 0.551 41 F N 0.240 120.224 119.950 0.057 0.000 2.639 41 F HA 0.167 4.694 4.527 0.000 0.000 0.302 41 F C 0.703 176.503 175.800 -0.000 0.000 1.097 41 F CA -0.306 57.717 58.000 0.038 0.000 1.294 41 F CB 0.341 39.367 39.000 0.043 0.000 1.027 41 F HN -0.261 nan 8.300 nan 0.000 0.550 42 S N 0.901 116.659 115.700 0.097 0.000 3.310 42 S HA -0.096 4.374 4.470 0.000 0.000 0.381 42 S C -0.280 174.350 174.600 0.050 0.000 0.908 42 S CA 0.192 58.413 58.200 0.035 0.000 1.333 42 S CB -1.370 61.831 63.200 0.002 0.000 0.931 42 S HN 0.118 nan 8.310 nan 0.000 0.570 43 V N 1.063 121.007 119.914 0.050 0.000 3.216 43 V HA 0.386 4.506 4.120 0.000 0.000 0.302 43 V C -0.458 175.642 176.094 0.009 0.000 1.286 43 V CA -1.229 61.087 62.300 0.026 0.000 1.048 43 V CB 2.235 34.074 31.823 0.026 0.000 1.081 43 V HN 0.426 nan 8.190 nan 0.000 0.442 44 D N 1.120 121.517 120.400 -0.006 0.000 2.382 44 D HA 0.219 4.859 4.640 0.000 0.000 0.245 44 D C 1.153 177.447 176.300 -0.010 0.000 1.120 44 D CA -0.022 53.973 54.000 -0.008 0.000 0.890 44 D CB 1.122 41.914 40.800 -0.013 0.000 1.201 44 D HN 0.621 nan 8.370 nan 0.000 0.433 45 E N 0.972 121.169 120.200 -0.005 0.000 2.160 45 E HA -0.171 4.179 4.350 0.000 0.000 0.195 45 E C 0.739 177.332 176.600 -0.011 0.000 0.991 45 E CA 0.841 57.239 56.400 -0.003 0.000 0.810 45 E CB 0.098 29.800 29.700 0.004 0.000 0.742 45 E HN 0.488 nan 8.360 nan 0.000 0.466 46 D N 0.817 121.209 120.400 -0.013 0.000 2.263 46 D HA -0.107 4.533 4.640 0.000 0.000 0.208 46 D C 1.481 177.764 176.300 -0.028 0.000 0.971 46 D CA 0.980 54.970 54.000 -0.016 0.000 0.867 46 D CB 0.076 40.867 40.800 -0.014 0.000 0.929 46 D HN 0.157 nan 8.370 nan 0.000 0.492 47 A N 0.693 123.492 122.820 -0.036 0.000 2.345 47 A HA 0.217 4.537 4.320 0.000 0.000 0.225 47 A C 0.751 178.288 177.584 -0.079 0.000 1.243 47 A CA -0.147 51.855 52.037 -0.058 0.000 0.875 47 A CB 0.429 19.392 19.000 -0.062 0.000 0.929 47 A HN -0.021 nan 8.150 nan 0.000 0.502 48 V N 1.202 121.079 119.914 -0.061 0.000 2.383 48 V HA 0.324 4.444 4.120 0.000 0.000 0.275 48 V C 0.345 176.400 176.094 -0.064 0.000 1.036 48 V CA -0.561 61.694 62.300 -0.076 0.000 0.889 48 V CB 1.065 32.854 31.823 -0.056 0.000 0.985 48 V HN 0.555 nan 8.190 nan 0.000 0.459 49 R N 5.804 126.258 120.500 -0.078 0.000 2.295 49 R HA 0.596 4.936 4.340 0.000 0.000 0.324 49 R C -1.326 174.947 176.300 -0.045 0.000 0.968 49 R CA -0.636 55.433 56.100 -0.052 0.000 0.837 49 R CB 0.876 31.148 30.300 -0.046 0.000 1.133 49 R HN 0.701 nan 8.270 nan 0.000 0.450 50 L N 4.124 125.331 121.223 -0.027 0.000 2.257 50 L HA 0.267 4.607 4.340 0.000 0.000 0.290 50 L C -0.100 176.764 176.870 -0.010 0.000 1.044 50 L CA -0.852 53.978 54.840 -0.018 0.000 0.810 50 L CB 1.384 43.442 42.059 -0.001 0.000 1.193 50 L HN 0.721 nan 8.230 nan 0.000 0.425 51 D N 5.053 125.447 120.400 -0.010 0.000 2.424 51 D HA 0.089 4.729 4.640 0.000 0.000 0.244 51 D C -1.572 174.727 176.300 -0.001 0.000 1.134 51 D CA -1.160 52.837 54.000 -0.004 0.000 0.881 51 D CB 1.389 42.188 40.800 -0.001 0.000 1.191 51 D HN 0.232 nan 8.370 nan 0.000 0.445 52 P HA -0.250 nan 4.420 nan 0.000 0.218 52 P C 1.200 178.502 177.300 0.002 0.000 1.147 52 P CA 1.558 64.652 63.100 -0.010 0.000 0.827 52 P CB -0.033 31.654 31.700 -0.021 0.000 0.778 53 S N -0.816 114.887 115.700 0.005 0.000 2.374 53 S HA -0.216 4.254 4.470 0.000 0.000 0.227 53 S C 1.911 176.526 174.600 0.024 0.000 1.037 53 S CA 1.442 59.648 58.200 0.012 0.000 1.024 53 S CB -1.711 61.494 63.200 0.008 0.000 0.861 53 S HN 0.122 nan 8.310 nan 0.000 0.456 54 I N 2.368 122.952 120.570 0.023 0.000 2.286 54 I HA -0.159 4.011 4.170 0.000 0.000 0.248 54 I C 2.785 178.946 176.117 0.073 0.000 1.115 54 I CA 1.460 62.780 61.300 0.034 0.000 1.392 54 I CB -0.652 37.360 38.000 0.021 0.000 1.065 54 I HN 0.355 nan 8.210 nan 0.000 0.418 55 N N 1.283 120.029 118.700 0.075 0.000 2.084 55 N HA -0.218 4.522 4.740 0.000 0.000 0.190 55 N C 1.744 177.362 175.510 0.180 0.000 1.030 55 N CA 1.683 54.812 53.050 0.131 0.000 0.849 55 N CB -0.028 38.475 38.487 0.026 0.000 1.012 55 N HN 0.286 nan 8.380 nan 0.000 0.423 56 E N -0.419 119.833 120.200 0.087 0.000 2.153 56 E HA -0.073 4.277 4.350 0.000 0.000 0.194 56 E C 1.906 178.579 176.600 0.122 0.000 0.988 56 E CA 1.049 57.504 56.400 0.092 0.000 0.811 56 E CB -0.179 29.544 29.700 0.037 0.000 0.746 56 E HN 0.490 nan 8.360 nan 0.000 0.466 57 A N 1.305 124.181 122.820 0.093 0.000 1.877 57 A HA -0.132 4.188 4.320 0.000 0.000 0.216 57 A C 2.385 180.016 177.584 0.078 0.000 1.186 57 A CA 1.762 53.839 52.037 0.068 0.000 0.620 57 A CB -0.774 18.250 19.000 0.040 0.000 0.822 57 A HN 0.306 nan 8.150 nan 0.000 0.443 58 A N -2.103 120.780 122.820 0.105 0.000 1.969 58 A HA -0.083 4.237 4.320 0.000 0.000 0.218 58 A C 1.670 179.258 177.584 0.007 0.000 1.169 58 A CA 1.195 53.256 52.037 0.040 0.000 0.635 58 A CB -0.689 18.327 19.000 0.027 0.000 0.810 58 A HN 0.727 nan 8.150 nan 0.000 0.445 59 W N -0.647 120.646 121.300 -0.011 0.000 3.353 59 W HA 0.465 5.125 4.660 -0.000 0.000 0.304 59 W C 2.133 178.649 176.519 -0.006 0.000 1.273 59 W CA -0.106 57.235 57.345 -0.008 0.000 1.773 59 W CB -0.128 29.327 29.460 -0.007 0.000 1.095 59 W HN 0.384 nan 8.180 nan 0.000 0.676 60 A N 1.135 124.056 122.820 0.168 0.000 1.903 60 A HA -0.240 4.080 4.320 0.000 0.000 0.219 60 A C 1.864 179.497 177.584 0.081 0.000 1.191 60 A CA 1.602 53.701 52.037 0.104 0.000 0.638 60 A CB -0.432 18.605 19.000 0.060 0.000 0.823 60 A HN 0.360 nan 8.150 nan 0.000 0.451 61 R N -1.025 119.507 120.500 0.053 0.000 2.586 61 R HA 0.421 4.761 4.340 0.000 0.000 0.306 61 R C 0.685 177.009 176.300 0.040 0.000 1.079 61 R CA 0.377 56.498 56.100 0.035 0.000 1.083 61 R CB -0.084 30.220 30.300 0.007 0.000 1.306 61 R HN 0.759 nan 8.270 nan 0.000 0.567 62 G N 0.967 109.823 108.800 0.093 0.000 2.631 62 G HA2 -0.275 3.685 3.960 0.000 0.000 0.504 62 G HA3 -0.275 3.685 3.960 0.000 0.000 0.504 62 G C -0.077 174.813 174.900 -0.016 0.000 1.306 62 G CA -0.338 44.833 45.100 0.118 0.000 0.897 62 G HN 0.294 nan 8.290 nan 0.000 0.520 63 R N -0.065 120.415 120.500 -0.034 0.000 2.189 63 R HA 0.212 4.552 4.340 0.000 0.000 0.223 63 R C 2.345 178.462 176.300 -0.305 0.000 1.092 63 R CA 1.996 57.876 56.100 -0.368 0.000 0.989 63 R CB -0.342 29.890 30.300 -0.114 0.000 0.876 63 R HN 1.041 nan 8.270 nan 0.000 0.457 64 A N -0.120 122.615 122.820 -0.143 0.000 2.465 64 A HA 0.213 4.533 4.320 0.000 0.000 0.255 64 A C -0.363 177.160 177.584 -0.101 0.000 1.274 64 A CA -0.334 51.638 52.037 -0.109 0.000 0.920 64 A CB 0.352 19.337 19.000 -0.026 0.000 1.033 64 A HN 0.165 nan 8.150 nan 0.000 0.516 65 N N 0.813 119.440 118.700 -0.122 0.000 2.725 65 N HA 0.142 4.882 4.740 0.000 0.000 0.248 65 N C -1.094 174.354 175.510 -0.103 0.000 1.402 65 N CA 0.032 53.029 53.050 -0.088 0.000 0.766 65 N CB 1.245 39.703 38.487 -0.047 0.000 1.223 65 N HN 0.074 nan 8.380 nan 0.000 0.515 66 T N 2.155 116.634 114.554 -0.125 0.000 2.910 66 T HA 0.309 4.659 4.350 0.000 0.000 0.293 66 T C -1.936 172.720 174.700 -0.072 0.000 1.015 66 T CA -0.714 61.315 62.100 -0.118 0.000 1.094 66 T CB 0.995 69.779 68.868 -0.140 0.000 0.968 66 T HN 0.231 nan 8.240 nan 0.000 0.521 67 P HA 0.149 nan 4.420 nan 0.000 0.275 67 P C 0.801 178.075 177.300 -0.043 0.000 1.228 67 P CA -0.349 62.727 63.100 -0.040 0.000 0.786 67 P CB 0.788 32.471 31.700 -0.029 0.000 0.927 68 S N 1.823 117.502 115.700 -0.036 0.000 2.419 68 S HA -0.096 4.374 4.470 0.000 0.000 0.233 68 S C 0.634 175.210 174.600 -0.039 0.000 1.016 68 S CA 0.843 59.022 58.200 -0.035 0.000 0.974 68 S CB -0.406 62.778 63.200 -0.027 0.000 0.786 68 S HN 0.554 nan 8.310 nan 0.000 0.492 69 K N -0.412 119.963 120.400 -0.041 0.000 2.430 69 K HA 0.753 5.073 4.320 0.000 0.000 0.268 69 K C -1.520 175.049 176.600 -0.051 0.000 1.043 69 K CA -0.879 55.377 56.287 -0.052 0.000 0.899 69 K CB 2.004 34.476 32.500 -0.046 0.000 1.472 69 K HN 0.163 nan 8.250 nan 0.000 0.451 70 I N 0.790 121.322 120.570 -0.063 0.000 2.702 70 I HA 0.234 4.404 4.170 0.000 0.000 0.287 70 I C -1.599 174.484 176.117 -0.057 0.000 1.342 70 I CA -0.515 60.755 61.300 -0.050 0.000 1.063 70 I CB 1.623 39.596 38.000 -0.045 0.000 1.331 70 I HN 0.508 nan 8.210 nan 0.000 0.427 71 R N 5.430 125.909 120.500 -0.035 0.000 2.298 71 R HA 0.610 4.950 4.340 0.000 0.000 0.310 71 R C -1.033 175.256 176.300 -0.018 0.000 1.068 71 R CA -0.304 55.780 56.100 -0.027 0.000 0.957 71 R CB 1.782 32.074 30.300 -0.012 0.000 1.003 71 R HN 0.377 nan 8.270 nan 0.000 0.454 72 V N 3.789 123.695 119.914 -0.015 0.000 2.789 72 V HA 0.397 4.517 4.120 0.000 0.000 0.311 72 V C -0.878 175.224 176.094 0.014 0.000 1.073 72 V CA -0.962 61.333 62.300 -0.009 0.000 0.921 72 V CB 2.003 33.810 31.823 -0.027 0.000 1.009 72 V HN 0.710 nan 8.190 nan 0.000 0.426 73 R N 4.707 125.213 120.500 0.012 0.000 2.215 73 R HA 0.792 5.132 4.340 0.000 0.000 0.336 73 R C -0.607 175.695 176.300 0.004 0.000 0.996 73 R CA -0.017 56.102 56.100 0.032 0.000 0.847 73 R CB 1.150 31.469 30.300 0.032 0.000 1.127 73 R HN 0.868 nan 8.270 nan 0.000 0.465 74 A N 3.111 125.931 122.820 0.001 0.000 2.374 74 A HA 0.818 5.138 4.320 0.000 0.000 0.317 74 A C -1.227 176.359 177.584 0.003 0.000 1.094 74 A CA -0.652 51.302 52.037 -0.138 0.000 0.765 74 A CB 1.835 20.504 19.000 -0.552 0.000 1.268 74 A HN 0.807 nan 8.150 nan 0.000 0.438 75 A N 1.359 124.193 122.820 0.024 0.000 2.355 75 A HA 0.846 5.166 4.320 0.000 0.000 0.324 75 A C -0.136 177.570 177.584 0.203 0.000 1.117 75 A CA -0.701 51.462 52.037 0.210 0.000 0.785 75 A CB 1.057 20.224 19.000 0.278 0.000 1.254 75 A HN 1.013 nan 8.150 nan 0.000 0.453 76 R N 1.133 121.839 120.500 0.343 0.000 2.561 76 R HA 0.762 5.102 4.340 0.000 0.000 0.297 76 R C -1.149 175.349 176.300 0.329 0.000 0.969 76 R CA -0.381 55.857 56.100 0.229 0.000 0.879 76 R CB 0.918 31.432 30.300 0.357 0.000 1.178 76 R HN 1.128 nan 8.270 nan 0.000 0.445 77 F N -0.008 119.981 119.950 0.065 0.000 3.737 77 F HA 0.453 4.980 4.527 0.000 0.000 0.327 77 F C -1.145 174.674 175.800 0.032 0.000 1.053 77 F CA -0.712 57.315 58.000 0.046 0.000 0.825 77 F CB 0.266 39.288 39.000 0.037 0.000 1.651 77 F HN 0.791 nan 8.300 nan 0.000 0.485 78 E N 0.063 120.513 120.200 0.417 0.000 8.961 78 E HA -0.193 4.157 4.350 0.000 0.000 0.470 78 E C 0.311 176.971 176.600 0.099 0.000 1.290 78 E CA 0.934 57.478 56.400 0.239 0.000 2.247 78 E CB -0.066 29.692 29.700 0.098 0.000 1.017 78 E HN 0.885 nan 8.360 nan 0.000 0.265 79 E N 1.455 121.701 120.200 0.076 0.000 2.204 79 E HA -0.171 4.179 4.350 0.000 0.000 0.195 79 E C 1.584 178.198 176.600 0.022 0.000 0.990 79 E CA 2.053 58.480 56.400 0.046 0.000 0.821 79 E CB -0.086 29.638 29.700 0.040 0.000 0.750 79 E HN 0.505 nan 8.360 nan 0.000 0.477 80 E N 0.738 120.941 120.200 0.005 0.000 2.415 80 E HA 0.123 4.473 4.350 0.000 0.000 0.197 80 E C -0.037 176.550 176.600 -0.022 0.000 1.007 80 E CA 0.500 56.895 56.400 -0.009 0.000 0.890 80 E CB 0.154 29.844 29.700 -0.017 0.000 0.891 80 E HN 0.284 nan 8.360 nan 0.000 0.496 81 G N 2.258 111.037 108.800 -0.036 0.000 3.313 81 G HA2 -0.174 3.786 3.960 0.000 0.000 0.563 81 G HA3 -0.174 3.786 3.960 0.000 0.000 0.563 81 G C -0.693 174.150 174.900 -0.095 0.000 1.037 81 G CA 0.285 45.356 45.100 -0.048 0.000 0.848 81 G HN 0.325 nan 8.290 nan 0.000 0.416 82 E N 0.385 120.471 120.200 -0.191 0.000 2.430 82 E HA 0.905 5.255 4.350 0.000 0.000 0.279 82 E C -0.176 176.226 176.600 -0.330 0.000 1.003 82 E CA -0.560 55.701 56.400 -0.232 0.000 0.801 82 E CB 1.177 30.727 29.700 -0.250 0.000 1.313 82 E HN 1.832 nan 8.360 nan 0.000 0.459 83 A N 1.168 123.830 122.820 -0.263 0.000 2.435 83 A HA 0.811 5.131 4.320 0.000 0.000 0.304 83 A C -1.031 176.417 177.584 -0.227 0.000 1.064 83 A CA -0.871 51.004 52.037 -0.271 0.000 0.727 83 A CB 0.911 19.737 19.000 -0.290 0.000 1.284 83 A HN 0.572 nan 8.150 nan 0.000 0.415 84 I N 2.013 122.485 120.570 -0.163 0.000 2.436 84 I HA 0.512 4.682 4.170 0.000 0.000 0.289 84 I C -0.781 175.285 176.117 -0.084 0.000 1.010 84 I CA -0.883 60.371 61.300 -0.077 0.000 1.098 84 I CB 1.970 39.991 38.000 0.034 0.000 1.266 84 I HN 0.434 nan 8.210 nan 0.000 0.434 85 V N 4.136 124.001 119.914 -0.083 0.000 2.960 85 V HA 0.731 4.851 4.120 0.000 0.000 0.315 85 V C -0.483 175.591 176.094 -0.034 0.000 1.087 85 V CA -0.618 61.634 62.300 -0.079 0.000 0.982 85 V CB 1.988 33.748 31.823 -0.106 0.000 1.039 85 V HN 0.950 nan 8.190 nan 0.000 0.437 86 E N 1.387 121.573 120.200 -0.023 0.000 2.439 86 E HA 0.768 5.118 4.350 0.000 0.000 0.279 86 E C -0.477 176.121 176.600 -0.003 0.000 1.077 86 E CA -0.857 55.538 56.400 -0.007 0.000 0.849 86 E CB 1.712 31.414 29.700 0.002 0.000 1.408 86 E HN 0.955 nan 8.360 nan 0.000 0.457 87 A N 0.565 123.386 122.820 0.002 0.000 2.307 87 A HA 0.373 4.693 4.320 0.000 0.000 0.271 87 A C -0.082 177.505 177.584 0.005 0.000 1.188 87 A CA 0.297 52.337 52.037 0.004 0.000 0.810 87 A CB 0.018 19.022 19.000 0.007 0.000 1.123 87 A HN 0.637 nan 8.150 nan 0.000 0.509 88 E N 0.000 120.203 120.200 0.006 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