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 1yjw_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 0.000 176.683 176.600 0.138 0.000 1.382 7 E CA 0.000 56.518 56.400 0.197 0.000 0.976 7 E CB 0.000 29.797 29.700 0.162 0.000 0.812 8 R N 0.982 121.594 120.500 0.188 0.000 2.741 8 R HA 0.597 4.937 4.340 0.000 0.000 0.274 8 R C -1.897 174.494 176.300 0.152 0.000 1.029 8 R CA -0.848 55.327 56.100 0.126 0.000 0.880 8 R CB 1.072 31.405 30.300 0.055 0.000 1.264 8 R HN 0.175 nan 8.270 nan 0.000 0.465 9 V N 1.788 121.759 119.914 0.096 0.000 2.370 9 V HA 0.530 4.650 4.120 0.000 0.000 0.283 9 V C -0.551 175.586 176.094 0.072 0.000 1.023 9 V CA -0.524 61.823 62.300 0.079 0.000 0.857 9 V CB 1.511 33.361 31.823 0.045 0.000 0.985 9 V HN 0.512 nan 8.190 nan 0.000 0.443 10 V N 3.358 123.319 119.914 0.078 0.000 2.823 10 V HA 0.508 4.628 4.120 0.000 0.000 0.312 10 V C 0.025 176.112 176.094 -0.011 0.000 1.072 10 V CA -0.597 61.736 62.300 0.054 0.000 0.937 10 V CB 2.588 34.497 31.823 0.143 0.000 1.013 10 V HN 0.832 nan 8.190 nan 0.000 0.430 11 T N 5.618 120.150 114.554 -0.036 0.000 2.753 11 T HA 0.513 4.863 4.350 0.000 0.000 0.297 11 T C -0.202 174.409 174.700 -0.148 0.000 0.981 11 T CA -0.189 61.870 62.100 -0.068 0.000 0.956 11 T CB 0.155 69.002 68.868 -0.036 0.000 0.936 11 T HN 0.341 nan 8.240 nan 0.000 0.463 12 I N 6.459 126.894 120.570 -0.226 0.000 2.325 12 I HA 0.314 4.484 4.170 0.000 0.000 0.291 12 I C -2.163 173.853 176.117 -0.168 0.000 1.019 12 I CA -3.367 57.711 61.300 -0.371 0.000 1.302 12 I CB 0.633 38.392 38.000 -0.400 0.000 1.401 12 I HN 0.282 nan 8.210 nan 0.000 0.485 13 P HA 0.317 nan 4.420 nan 0.000 0.285 13 P C -0.336 176.946 177.300 -0.030 0.000 1.259 13 P CA -0.377 62.702 63.100 -0.034 0.000 0.794 13 P CB 1.702 33.409 31.700 0.011 0.000 0.940 14 L N 3.602 124.805 121.223 -0.033 0.000 3.154 14 L HA 0.315 4.655 4.340 0.000 0.000 0.266 14 L C 2.007 178.860 176.870 -0.027 0.000 1.300 14 L CA -0.320 54.500 54.840 -0.033 0.000 1.028 14 L CB -0.230 41.799 42.059 -0.050 0.000 1.412 14 L HN 0.324 nan 8.230 nan 0.000 0.564 15 R N -2.003 118.488 120.500 -0.014 0.000 2.189 15 R HA -0.030 4.310 4.340 0.000 0.000 0.218 15 R C 0.592 176.885 176.300 -0.011 0.000 1.074 15 R CA 0.873 56.966 56.100 -0.012 0.000 0.991 15 R CB -0.185 30.113 30.300 -0.003 0.000 0.883 15 R HN 0.112 nan 8.270 nan 0.000 0.457 16 D N 1.359 121.756 120.400 -0.006 0.000 2.347 16 D HA 0.064 4.704 4.640 0.000 0.000 0.215 16 D C 1.445 177.734 176.300 -0.019 0.000 0.976 16 D CA 0.955 54.951 54.000 -0.006 0.000 0.884 16 D CB 0.297 41.101 40.800 0.007 0.000 0.915 16 D HN 0.425 nan 8.370 nan 0.000 0.526 17 A N 0.245 123.046 122.820 -0.031 0.000 2.209 17 A HA -0.055 4.265 4.320 0.000 0.000 0.212 17 A C 1.946 179.499 177.584 -0.051 0.000 1.158 17 A CA 0.399 52.406 52.037 -0.050 0.000 0.742 17 A CB -0.220 18.737 19.000 -0.071 0.000 0.790 17 A HN 0.082 nan 8.150 nan 0.000 0.472 18 R N -0.687 119.791 120.500 -0.036 0.000 2.236 18 R HA 0.092 4.432 4.340 0.000 0.000 0.208 18 R C 1.957 178.243 176.300 -0.023 0.000 1.036 18 R CA 0.781 56.863 56.100 -0.030 0.000 1.001 18 R CB -0.158 30.128 30.300 -0.022 0.000 0.896 18 R HN 0.444 nan 8.270 nan 0.000 0.464 19 A N 1.018 123.825 122.820 -0.021 0.000 2.206 19 A HA -0.053 4.267 4.320 0.000 0.000 0.211 19 A C 0.601 178.174 177.584 -0.019 0.000 1.158 19 A CA 0.291 52.319 52.037 -0.015 0.000 0.761 19 A CB -0.021 18.973 19.000 -0.011 0.000 0.801 19 A HN 0.157 nan 8.150 nan 0.000 0.473 20 E N 0.977 121.158 120.200 -0.032 0.000 2.214 20 E HA 0.421 4.771 4.350 0.000 0.000 0.274 20 E C -2.680 173.892 176.600 -0.046 0.000 0.977 20 E CA -2.738 53.635 56.400 -0.045 0.000 0.827 20 E CB 1.137 30.796 29.700 -0.069 0.000 1.130 20 E HN 0.041 nan 8.360 nan 0.000 0.394 21 P HA -0.060 nan 4.420 nan 0.000 0.262 21 P C -0.081 177.196 177.300 -0.038 0.000 1.182 21 P CA 0.103 63.206 63.100 0.005 0.000 0.761 21 P CB 0.620 32.363 31.700 0.071 0.000 0.795 22 N N 2.502 121.219 118.700 0.028 0.000 2.060 22 N HA -0.210 4.530 4.740 0.000 0.000 0.195 22 N C 1.566 177.069 175.510 -0.013 0.000 1.028 22 N CA 1.525 54.576 53.050 0.003 0.000 0.861 22 N CB -0.935 37.569 38.487 0.028 0.000 1.029 22 N HN 0.683 nan 8.380 nan 0.000 0.428 23 H N 0.180 119.223 119.070 -0.045 0.000 2.567 23 H HA 0.101 4.657 4.556 0.000 0.000 0.281 23 H C 0.124 175.415 175.328 -0.062 0.000 1.055 23 H CA 0.698 56.719 56.048 -0.045 0.000 1.185 23 H CB -0.167 29.582 29.762 -0.021 0.000 1.325 23 H HN 0.251 nan 8.280 nan 0.000 0.622 24 K N 0.040 120.200 120.400 -0.401 0.000 2.582 24 K HA 0.207 4.527 4.320 0.000 0.000 0.204 24 K C 1.653 178.080 176.600 -0.287 0.000 1.221 24 K CA -0.342 55.717 56.287 -0.380 0.000 1.048 24 K CB 0.899 33.124 32.500 -0.458 0.000 1.011 24 K HN 0.012 nan 8.250 nan 0.000 0.597 25 R N 1.349 121.701 120.500 -0.247 0.000 2.133 25 R HA -0.252 4.088 4.340 0.000 0.000 0.245 25 R C 2.256 178.385 176.300 -0.284 0.000 1.137 25 R CA 2.074 58.044 56.100 -0.216 0.000 0.947 25 R CB -0.718 29.474 30.300 -0.180 0.000 0.865 25 R HN 0.229 nan 8.270 nan 0.000 0.437 26 A N 1.956 124.499 122.820 -0.462 0.000 1.881 26 A HA -0.321 3.999 4.320 0.000 0.000 0.219 26 A C 1.706 179.031 177.584 -0.432 0.000 1.215 26 A CA 2.486 54.095 52.037 -0.714 0.000 0.648 26 A CB -0.916 17.108 19.000 -1.628 0.000 0.832 26 A HN 0.387 nan 8.150 nan 0.000 0.455 27 D N -0.745 119.479 120.400 -0.292 0.000 2.092 27 D HA -0.161 4.479 4.640 0.000 0.000 0.193 27 D C 1.910 178.184 176.300 -0.043 0.000 0.994 27 D CA 1.779 55.761 54.000 -0.030 0.000 0.828 27 D CB -0.257 40.552 40.800 0.015 0.000 0.963 27 D HN 0.429 nan 8.370 nan 0.000 0.450 28 K N 0.817 121.164 120.400 -0.088 0.000 2.063 28 K HA -0.023 4.297 4.320 0.000 0.000 0.208 28 K C 1.833 178.401 176.600 -0.053 0.000 1.048 28 K CA 1.380 57.630 56.287 -0.061 0.000 0.928 28 K CB -0.647 31.808 32.500 -0.074 0.000 0.713 28 K HN 0.101 nan 8.250 nan 0.000 0.442 29 A N 0.333 123.101 122.820 -0.086 0.000 1.865 29 A HA -0.207 4.113 4.320 0.000 0.000 0.217 29 A C 2.191 179.755 177.584 -0.033 0.000 1.191 29 A CA 2.178 54.172 52.037 -0.072 0.000 0.623 29 A CB -0.669 18.262 19.000 -0.115 0.000 0.826 29 A HN 0.400 nan 8.150 nan 0.000 0.444 30 M N -0.178 119.413 119.600 -0.015 0.000 2.260 30 M HA -0.108 4.372 4.480 0.000 0.000 0.261 30 M C 1.701 178.019 176.300 0.029 0.000 1.066 30 M CA 1.385 56.708 55.300 0.038 0.000 1.082 30 M CB -0.647 32.022 32.600 0.116 0.000 1.388 30 M HN 0.488 nan 8.290 nan 0.000 0.419 31 I N -1.644 118.937 120.570 0.018 0.000 2.235 31 I HA -0.264 3.906 4.170 0.000 0.000 0.241 31 I C 2.014 178.145 176.117 0.022 0.000 1.085 31 I CA 0.754 62.065 61.300 0.018 0.000 1.378 31 I CB -0.528 37.479 38.000 0.012 0.000 1.076 31 I HN 0.192 nan 8.210 nan 0.000 0.415 32 L N 0.845 122.078 121.223 0.017 0.000 2.064 32 L HA -0.293 4.047 4.340 0.000 0.000 0.216 32 L C 2.586 179.494 176.870 0.063 0.000 1.077 32 L CA 1.729 56.591 54.840 0.037 0.000 0.766 32 L CB -0.642 41.428 42.059 0.018 0.000 0.890 32 L HN 0.267 nan 8.230 nan 0.000 0.435 33 I N -0.659 119.928 120.570 0.028 0.000 2.127 33 I HA -0.336 3.834 4.170 0.000 0.000 0.241 33 I C 2.867 179.017 176.117 0.055 0.000 1.075 33 I CA 1.446 62.759 61.300 0.022 0.000 1.334 33 I CB -0.425 37.568 38.000 -0.011 0.000 1.040 33 I HN 0.277 nan 8.210 nan 0.000 0.405 34 R N 1.284 121.803 120.500 0.031 0.000 2.105 34 R HA -0.199 4.141 4.340 0.000 0.000 0.239 34 R C 2.042 178.364 176.300 0.037 0.000 1.135 34 R CA 1.746 57.855 56.100 0.017 0.000 0.967 34 R CB -0.120 30.183 30.300 0.006 0.000 0.861 34 R HN 0.463 nan 8.270 nan 0.000 0.442 35 E N -0.855 119.379 120.200 0.057 0.000 2.107 35 E HA -0.212 4.138 4.350 0.000 0.000 0.191 35 E C 1.957 178.611 176.600 0.089 0.000 0.982 35 E CA 0.810 57.242 56.400 0.053 0.000 0.809 35 E CB -0.294 29.433 29.700 0.045 0.000 0.756 35 E HN 0.487 nan 8.360 nan 0.000 0.459 36 H N 1.577 120.679 119.070 0.053 0.000 2.299 36 H HA -0.036 4.520 4.556 0.000 0.000 0.302 36 H C 2.163 177.612 175.328 0.203 0.000 1.078 36 H CA 1.188 57.321 56.048 0.142 0.000 1.323 36 H CB -0.069 29.782 29.762 0.148 0.000 1.381 36 H HN 0.112 nan 8.280 nan 0.000 0.498 37 L N 0.347 121.754 121.223 0.308 0.000 2.046 37 L HA -0.152 4.188 4.340 0.000 0.000 0.208 37 L C 3.140 180.074 176.870 0.107 0.000 1.077 37 L CA 1.070 55.995 54.840 0.142 0.000 0.747 37 L CB -0.641 41.337 42.059 -0.135 0.000 0.896 37 L HN 0.271 nan 8.230 nan 0.000 0.432 38 A N 0.155 123.003 122.820 0.047 0.000 1.940 38 A HA -0.271 4.049 4.320 0.000 0.000 0.219 38 A C 2.422 180.028 177.584 0.037 0.000 1.176 38 A CA 2.186 54.241 52.037 0.029 0.000 0.631 38 A CB -0.444 18.558 19.000 0.003 0.000 0.814 38 A HN 0.410 nan 8.150 nan 0.000 0.446 39 K N -1.490 118.898 120.400 -0.019 0.000 2.044 39 K HA -0.137 4.183 4.320 0.000 0.000 0.204 39 K C 1.680 178.183 176.600 -0.162 0.000 1.049 39 K CA 1.180 57.379 56.287 -0.148 0.000 0.945 39 K CB -0.331 31.979 32.500 -0.317 0.000 0.724 39 K HN 0.580 nan 8.250 nan 0.000 0.440 40 H N -1.167 117.928 119.070 0.042 0.000 2.559 40 H HA -0.016 4.540 4.556 0.000 0.000 0.273 40 H C 0.470 175.853 175.328 0.092 0.000 1.000 40 H CA 0.784 56.867 56.048 0.058 0.000 1.195 40 H CB 0.280 30.073 29.762 0.051 0.000 1.368 40 H HN 0.214 nan 8.280 nan 0.000 0.592 41 F N -0.291 119.685 119.950 0.044 0.000 2.706 41 F HA 0.174 4.701 4.527 0.000 0.000 0.313 41 F C 0.813 176.610 175.800 -0.005 0.000 1.096 41 F CA -0.350 57.666 58.000 0.027 0.000 1.219 41 F CB 0.532 39.546 39.000 0.024 0.000 1.051 41 F HN -0.276 nan 8.300 nan 0.000 0.568 42 S N 0.958 116.730 115.700 0.120 0.000 3.608 42 S HA -0.087 4.383 4.470 0.000 0.000 0.382 42 S C -0.351 174.284 174.600 0.058 0.000 0.945 42 S CA 0.318 58.548 58.200 0.049 0.000 1.256 42 S CB -1.609 61.603 63.200 0.020 0.000 0.913 42 S HN 0.077 nan 8.310 nan 0.000 0.518 43 V N 0.237 120.186 119.914 0.058 0.000 3.114 43 V HA 0.467 4.587 4.120 0.000 0.000 0.308 43 V C -0.174 175.923 176.094 0.005 0.000 1.168 43 V CA -1.226 61.091 62.300 0.027 0.000 1.015 43 V CB 2.271 34.108 31.823 0.023 0.000 1.050 43 V HN 0.328 nan 8.190 nan 0.000 0.433 44 D N 0.902 121.297 120.400 -0.009 0.000 2.302 44 D HA 0.275 4.915 4.640 0.000 0.000 0.248 44 D C 1.191 177.478 176.300 -0.021 0.000 1.094 44 D CA -0.121 53.871 54.000 -0.014 0.000 0.897 44 D CB 1.158 41.950 40.800 -0.014 0.000 1.200 44 D HN 0.631 nan 8.370 nan 0.000 0.429 45 E N 1.128 121.318 120.200 -0.017 0.000 2.219 45 E HA -0.228 4.122 4.350 0.000 0.000 0.198 45 E C 0.664 177.250 176.600 -0.024 0.000 0.998 45 E CA 1.115 57.504 56.400 -0.018 0.000 0.818 45 E CB 0.020 29.715 29.700 -0.010 0.000 0.741 45 E HN 0.482 nan 8.360 nan 0.000 0.477 46 D N 1.176 121.563 120.400 -0.021 0.000 2.144 46 D HA -0.114 4.526 4.640 0.000 0.000 0.199 46 D C 1.567 177.847 176.300 -0.033 0.000 0.984 46 D CA 1.337 55.324 54.000 -0.022 0.000 0.834 46 D CB -0.195 40.595 40.800 -0.017 0.000 0.955 46 D HN 0.212 nan 8.370 nan 0.000 0.465 47 A N 0.348 123.143 122.820 -0.042 0.000 2.276 47 A HA 0.216 4.536 4.320 0.000 0.000 0.212 47 A C 0.378 177.908 177.584 -0.091 0.000 1.230 47 A CA -0.090 51.909 52.037 -0.063 0.000 0.844 47 A CB -0.069 18.893 19.000 -0.064 0.000 0.860 47 A HN 0.063 nan 8.150 nan 0.000 0.486 48 V N 1.193 121.060 119.914 -0.079 0.000 2.318 48 V HA 0.314 4.434 4.120 0.000 0.000 0.271 48 V C 0.278 176.322 176.094 -0.084 0.000 1.030 48 V CA -0.639 61.600 62.300 -0.103 0.000 0.844 48 V CB 0.716 32.484 31.823 -0.092 0.000 1.015 48 V HN 0.611 nan 8.190 nan 0.000 0.460 49 R N 5.983 126.426 120.500 -0.096 0.000 2.229 49 R HA 0.573 4.913 4.340 0.000 0.000 0.328 49 R C -1.189 175.075 176.300 -0.060 0.000 1.009 49 R CA -0.334 55.728 56.100 -0.064 0.000 0.864 49 R CB 0.706 30.973 30.300 -0.054 0.000 1.085 49 R HN 0.691 nan 8.270 nan 0.000 0.453 50 L N 4.466 125.665 121.223 -0.039 0.000 2.283 50 L HA 0.269 4.609 4.340 0.000 0.000 0.281 50 L C -0.249 176.611 176.870 -0.016 0.000 1.033 50 L CA -1.035 53.787 54.840 -0.030 0.000 0.848 50 L CB 1.200 43.249 42.059 -0.017 0.000 1.226 50 L HN 0.780 nan 8.230 nan 0.000 0.429 51 D N 5.390 125.782 120.400 -0.014 0.000 2.525 51 D HA -0.017 4.623 4.640 0.000 0.000 0.235 51 D C -1.466 174.833 176.300 -0.003 0.000 1.137 51 D CA -0.804 53.193 54.000 -0.005 0.000 0.868 51 D CB 1.187 41.987 40.800 0.001 0.000 1.180 51 D HN 0.233 nan 8.370 nan 0.000 0.465 52 P HA -0.261 nan 4.420 nan 0.000 0.219 52 P C 1.173 178.474 177.300 0.002 0.000 1.145 52 P CA 1.679 64.773 63.100 -0.010 0.000 0.813 52 P CB -0.057 31.631 31.700 -0.021 0.000 0.771 53 S N -0.733 114.970 115.700 0.006 0.000 2.365 53 S HA -0.232 4.238 4.470 0.000 0.000 0.225 53 S C 1.897 176.512 174.600 0.024 0.000 1.039 53 S CA 1.521 59.729 58.200 0.013 0.000 1.033 53 S CB -1.738 61.468 63.200 0.010 0.000 0.887 53 S HN 0.126 nan 8.310 nan 0.000 0.447 54 I N 2.621 123.205 120.570 0.022 0.000 2.163 54 I HA -0.218 3.952 4.170 0.000 0.000 0.243 54 I C 2.852 179.012 176.117 0.071 0.000 1.085 54 I CA 1.731 63.050 61.300 0.032 0.000 1.347 54 I CB -0.817 37.193 38.000 0.017 0.000 1.044 54 I HN 0.353 nan 8.210 nan 0.000 0.408 55 N N 1.302 120.048 118.700 0.077 0.000 2.018 55 N HA -0.249 4.491 4.740 0.000 0.000 0.196 55 N C 1.760 177.387 175.510 0.195 0.000 1.043 55 N CA 1.912 55.047 53.050 0.141 0.000 0.856 55 N CB -0.137 38.370 38.487 0.033 0.000 1.042 55 N HN 0.260 nan 8.380 nan 0.000 0.423 56 E N -0.413 119.842 120.200 0.092 0.000 2.160 56 E HA -0.124 4.226 4.350 0.000 0.000 0.195 56 E C 1.886 178.561 176.600 0.126 0.000 0.991 56 E CA 1.165 57.624 56.400 0.099 0.000 0.810 56 E CB -0.254 29.471 29.700 0.041 0.000 0.742 56 E HN 0.507 nan 8.360 nan 0.000 0.466 57 A N 1.191 124.067 122.820 0.094 0.000 1.851 57 A HA -0.190 4.130 4.320 0.000 0.000 0.216 57 A C 2.403 180.034 177.584 0.078 0.000 1.195 57 A CA 1.986 54.063 52.037 0.067 0.000 0.622 57 A CB -1.002 18.022 19.000 0.040 0.000 0.831 57 A HN 0.329 nan 8.150 nan 0.000 0.444 58 A N -2.146 120.734 122.820 0.100 0.000 1.972 58 A HA -0.123 4.197 4.320 0.000 0.000 0.219 58 A C 1.789 179.371 177.584 -0.003 0.000 1.169 58 A CA 1.388 53.447 52.037 0.036 0.000 0.635 58 A CB -0.753 18.264 19.000 0.029 0.000 0.810 58 A HN 0.743 nan 8.150 nan 0.000 0.446 59 W N -0.608 120.684 121.300 -0.013 0.000 3.256 59 W HA 0.411 5.071 4.660 -0.000 0.000 0.269 59 W C 2.273 178.788 176.519 -0.007 0.000 1.310 59 W CA -0.026 57.313 57.345 -0.010 0.000 1.673 59 W CB -0.192 29.262 29.460 -0.009 0.000 1.115 59 W HN 0.405 nan 8.180 nan 0.000 0.686 60 A N 1.433 124.354 122.820 0.168 0.000 1.894 60 A HA -0.284 4.036 4.320 0.000 0.000 0.220 60 A C 1.840 179.469 177.584 0.076 0.000 1.237 60 A CA 1.913 54.011 52.037 0.101 0.000 0.660 60 A CB -0.688 18.347 19.000 0.058 0.000 0.835 60 A HN 0.370 nan 8.150 nan 0.000 0.461 61 R N -0.560 119.965 120.500 0.042 0.000 2.555 61 R HA 0.404 4.744 4.340 0.000 0.000 0.272 61 R C 0.684 176.997 176.300 0.023 0.000 1.089 61 R CA 0.355 56.469 56.100 0.024 0.000 1.126 61 R CB -0.490 29.810 30.300 -0.000 0.000 1.250 61 R HN 0.874 nan 8.270 nan 0.000 0.551 62 G N 1.012 109.850 108.800 0.063 0.000 2.655 62 G HA2 -0.267 3.693 3.960 0.000 0.000 0.680 62 G HA3 -0.267 3.693 3.960 0.000 0.000 0.680 62 G C -0.162 174.709 174.900 -0.049 0.000 1.302 62 G CA -0.425 44.715 45.100 0.066 0.000 0.872 62 G HN 0.327 nan 8.290 nan 0.000 0.540 63 R N -0.069 120.383 120.500 -0.080 0.000 2.276 63 R HA 0.327 4.667 4.340 0.000 0.000 0.203 63 R C 2.286 178.402 176.300 -0.307 0.000 1.017 63 R CA 1.857 57.733 56.100 -0.375 0.000 1.010 63 R CB -0.287 29.889 30.300 -0.207 0.000 0.900 63 R HN 1.009 nan 8.270 nan 0.000 0.469 64 A N -0.275 122.453 122.820 -0.153 0.000 2.431 64 A HA 0.202 4.522 4.320 0.000 0.000 0.239 64 A C -0.067 177.458 177.584 -0.098 0.000 1.230 64 A CA -0.315 51.654 52.037 -0.114 0.000 0.928 64 A CB 0.428 19.406 19.000 -0.038 0.000 1.006 64 A HN 0.185 nan 8.150 nan 0.000 0.520 65 N N 1.489 120.130 118.700 -0.099 0.000 2.914 65 N HA 0.144 4.884 4.740 0.000 0.000 0.304 65 N C -0.969 174.489 175.510 -0.087 0.000 1.727 65 N CA 0.111 53.118 53.050 -0.072 0.000 0.986 65 N CB 0.951 39.414 38.487 -0.040 0.000 1.297 65 N HN 0.091 nan 8.380 nan 0.000 0.490 66 T N 2.245 116.729 114.554 -0.117 0.000 2.889 66 T HA 0.291 4.641 4.350 0.000 0.000 0.291 66 T C -1.715 172.939 174.700 -0.075 0.000 0.995 66 T CA -0.891 61.139 62.100 -0.117 0.000 1.092 66 T CB 1.437 70.207 68.868 -0.164 0.000 0.954 66 T HN 0.245 nan 8.240 nan 0.000 0.506 67 P HA 0.067 nan 4.420 nan 0.000 0.271 67 P C 0.567 177.841 177.300 -0.044 0.000 1.238 67 P CA -0.251 62.825 63.100 -0.041 0.000 0.794 67 P CB 0.517 32.197 31.700 -0.032 0.000 0.959 68 S N -1.479 114.200 115.700 -0.034 0.000 2.524 68 S HA 0.145 4.615 4.470 0.000 0.000 0.216 68 S C 0.592 175.172 174.600 -0.033 0.000 0.987 68 S CA 0.133 58.314 58.200 -0.032 0.000 0.909 68 S CB -0.061 63.125 63.200 -0.023 0.000 0.781 68 S HN 0.441 nan 8.310 nan 0.000 0.521 69 K N -0.074 120.305 120.400 -0.036 0.000 2.367 69 K HA 0.734 5.054 4.320 0.000 0.000 0.272 69 K C -1.727 174.845 176.600 -0.045 0.000 1.046 69 K CA -0.923 55.338 56.287 -0.042 0.000 0.895 69 K CB 2.008 34.488 32.500 -0.033 0.000 1.512 69 K HN 0.148 nan 8.250 nan 0.000 0.433 70 I N 0.931 121.469 120.570 -0.054 0.000 2.748 70 I HA 0.120 4.290 4.170 0.000 0.000 0.283 70 I C -1.674 174.411 176.117 -0.054 0.000 1.653 70 I CA -0.393 60.879 61.300 -0.047 0.000 1.093 70 I CB 1.266 39.238 38.000 -0.047 0.000 1.545 70 I HN 0.513 nan 8.210 nan 0.000 0.429 71 R N 5.302 125.782 120.500 -0.033 0.000 2.441 71 R HA 0.692 5.032 4.340 0.000 0.000 0.284 71 R C -1.018 175.270 176.300 -0.021 0.000 1.070 71 R CA -0.514 55.571 56.100 -0.025 0.000 1.047 71 R CB 1.901 32.195 30.300 -0.010 0.000 1.016 71 R HN 0.343 nan 8.270 nan 0.000 0.477 72 V N 3.117 123.022 119.914 -0.015 0.000 2.777 72 V HA 0.302 4.422 4.120 0.000 0.000 0.306 72 V C -1.077 175.029 176.094 0.020 0.000 1.112 72 V CA -0.882 61.412 62.300 -0.009 0.000 0.917 72 V CB 2.000 33.802 31.823 -0.035 0.000 1.018 72 V HN 0.739 nan 8.190 nan 0.000 0.426 73 R N 5.067 125.581 120.500 0.024 0.000 2.198 73 R HA 0.796 5.136 4.340 0.000 0.000 0.339 73 R C -0.444 175.882 176.300 0.044 0.000 1.020 73 R CA 0.121 56.252 56.100 0.052 0.000 0.864 73 R CB 1.099 31.427 30.300 0.047 0.000 1.105 73 R HN 0.878 nan 8.270 nan 0.000 0.463 74 A N 3.212 126.082 122.820 0.083 0.000 2.355 74 A HA 0.815 5.135 4.320 0.000 0.000 0.324 74 A C -1.092 176.601 177.584 0.182 0.000 1.117 74 A CA -0.612 51.425 52.037 0.001 0.000 0.785 74 A CB 1.753 20.527 19.000 -0.378 0.000 1.254 74 A HN 0.824 nan 8.150 nan 0.000 0.453 75 A N 1.346 124.245 122.820 0.132 0.000 2.380 75 A HA 0.868 5.188 4.320 0.000 0.000 0.315 75 A C -0.141 177.560 177.584 0.194 0.000 1.101 75 A CA -0.725 51.468 52.037 0.260 0.000 0.771 75 A CB 1.161 20.352 19.000 0.319 0.000 1.287 75 A HN 1.015 nan 8.150 nan 0.000 0.436 76 R N 0.440 121.114 120.500 0.291 0.000 2.686 76 R HA 0.786 5.126 4.340 0.000 0.000 0.286 76 R C -1.195 175.233 176.300 0.215 0.000 0.969 76 R CA -0.381 55.801 56.100 0.137 0.000 0.898 76 R CB 1.100 31.566 30.300 0.277 0.000 1.183 76 R HN 1.292 nan 8.270 nan 0.000 0.456 77 F N -0.519 119.477 119.950 0.077 0.000 3.593 77 F HA 0.399 4.926 4.527 0.000 0.000 0.323 77 F C -1.188 174.634 175.800 0.037 0.000 1.006 77 F CA -0.678 57.352 58.000 0.051 0.000 0.812 77 F CB 0.103 39.129 39.000 0.042 0.000 1.650 77 F HN 0.853 nan 8.300 nan 0.000 0.449 78 E N -0.208 120.281 120.200 0.482 0.000 8.509 78 E HA -0.135 4.215 4.350 0.000 0.000 0.546 78 E C -0.285 176.398 176.600 0.138 0.000 1.431 78 E CA 0.810 57.390 56.400 0.300 0.000 2.652 78 E CB -0.388 29.476 29.700 0.273 0.000 0.972 78 E HN 0.950 nan 8.360 nan 0.000 0.264 79 E N 1.105 121.365 120.200 0.099 0.000 2.485 79 E HA 0.013 4.364 4.350 0.000 0.000 0.194 79 E C 0.961 177.585 176.600 0.041 0.000 1.098 79 E CA 1.426 57.863 56.400 0.061 0.000 0.878 79 E CB 0.208 29.938 29.700 0.050 0.000 0.939 79 E HN 0.485 nan 8.360 nan 0.000 0.503 80 E N -0.035 120.186 120.200 0.035 0.000 2.646 80 E HA 0.177 4.527 4.350 0.000 0.000 0.207 80 E C -0.102 176.502 176.600 0.006 0.000 0.922 80 E CA 0.419 56.828 56.400 0.016 0.000 1.482 80 E CB 0.483 30.188 29.700 0.008 0.000 1.509 80 E HN 0.218 nan 8.360 nan 0.000 0.831 81 G N 1.907 110.708 108.800 0.001 0.000 3.039 81 G HA2 0.024 3.984 3.960 0.000 0.000 0.686 81 G HA3 0.024 3.984 3.960 0.000 0.000 0.686 81 G C -0.847 174.009 174.900 -0.073 0.000 1.066 81 G CA -0.034 45.054 45.100 -0.020 0.000 0.774 81 G HN 0.339 nan 8.290 nan 0.000 0.591 82 E N -0.445 119.665 120.200 -0.150 0.000 2.584 82 E HA 0.709 5.059 4.350 0.000 0.000 0.295 82 E C -0.416 175.972 176.600 -0.353 0.000 1.109 82 E CA -0.279 55.995 56.400 -0.210 0.000 0.900 82 E CB 0.332 29.909 29.700 -0.204 0.000 1.195 82 E HN 2.113 nan 8.360 nan 0.000 0.433 83 A N 2.982 125.631 122.820 -0.284 0.000 2.340 83 A HA 0.859 5.179 4.320 0.000 0.000 0.331 83 A C -0.611 176.801 177.584 -0.285 0.000 1.140 83 A CA -0.829 51.012 52.037 -0.327 0.000 0.801 83 A CB 0.782 19.540 19.000 -0.404 0.000 1.234 83 A HN 0.582 nan 8.150 nan 0.000 0.469 84 I N 1.787 122.223 120.570 -0.224 0.000 2.530 84 I HA 0.575 4.745 4.170 0.000 0.000 0.297 84 I C -0.850 175.216 176.117 -0.086 0.000 1.011 84 I CA -0.758 60.478 61.300 -0.108 0.000 1.107 84 I CB 2.021 40.024 38.000 0.006 0.000 1.285 84 I HN 0.413 nan 8.210 nan 0.000 0.436 85 V N 4.283 124.153 119.914 -0.073 0.000 3.114 85 V HA 0.616 4.736 4.120 0.000 0.000 0.308 85 V C -0.865 175.212 176.094 -0.028 0.000 1.168 85 V CA -0.712 61.550 62.300 -0.064 0.000 1.015 85 V CB 2.263 34.016 31.823 -0.116 0.000 1.050 85 V HN 0.945 nan 8.190 nan 0.000 0.433 86 E N 1.158 121.350 120.200 -0.014 0.000 2.447 86 E HA 0.816 5.166 4.350 0.000 0.000 0.279 86 E C -0.386 176.215 176.600 0.001 0.000 1.053 86 E CA -0.797 55.602 56.400 -0.002 0.000 0.840 86 E CB 1.765 31.470 29.700 0.008 0.000 1.409 86 E HN 1.008 nan 8.360 nan 0.000 0.461 87 A N 0.571 123.394 122.820 0.005 0.000 2.339 87 A HA 0.318 4.638 4.320 0.000 0.000 0.272 87 A C -0.090 177.499 177.584 0.008 0.000 1.182 87 A CA 0.412 52.452 52.037 0.006 0.000 0.819 87 A CB -0.055 18.950 19.000 0.009 0.000 1.115 87 A HN 0.641 nan 8.150 nan 0.000 0.512 88 E N 0.000 120.205 120.200 0.008 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 0.011 0.000 0.976 88 E CB 0.000 29.707 29.700 0.012 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440