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 3cc4_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 0.000 176.713 176.600 0.189 0.000 1.382 7 E CA 0.000 56.532 56.400 0.219 0.000 0.976 7 E CB 0.000 29.785 29.700 0.141 0.000 0.812 8 R N 1.293 121.943 120.500 0.251 0.000 2.734 8 R HA 0.640 4.980 4.340 0.000 0.000 0.271 8 R C -1.821 174.597 176.300 0.198 0.000 1.021 8 R CA -0.817 55.393 56.100 0.184 0.000 0.893 8 R CB 1.349 31.724 30.300 0.126 0.000 1.244 8 R HN 0.143 nan 8.270 nan 0.000 0.464 9 V N 2.283 122.273 119.914 0.127 0.000 2.370 9 V HA 0.448 4.568 4.120 0.000 0.000 0.283 9 V C -0.028 176.123 176.094 0.095 0.000 1.023 9 V CA -0.537 61.824 62.300 0.101 0.000 0.857 9 V CB 1.248 33.107 31.823 0.060 0.000 0.985 9 V HN 0.582 nan 8.190 nan 0.000 0.443 10 V N 1.912 121.890 119.914 0.107 0.000 2.864 10 V HA 0.724 4.844 4.120 0.000 0.000 0.314 10 V C -0.072 176.028 176.094 0.011 0.000 1.073 10 V CA -0.548 61.799 62.300 0.079 0.000 0.956 10 V CB 1.980 33.898 31.823 0.158 0.000 1.023 10 V HN 0.704 nan 8.190 nan 0.000 0.435 11 T N 5.719 120.256 114.554 -0.027 0.000 2.781 11 T HA 0.551 4.901 4.350 0.000 0.000 0.305 11 T C -0.084 174.506 174.700 -0.183 0.000 1.001 11 T CA -0.168 61.889 62.100 -0.073 0.000 0.950 11 T CB 0.325 69.168 68.868 -0.041 0.000 0.955 11 T HN 0.553 nan 8.240 nan 0.000 0.471 12 I N 6.369 126.779 120.570 -0.267 0.000 2.337 12 I HA 0.265 4.435 4.170 0.000 0.000 0.291 12 I C -2.091 173.871 176.117 -0.259 0.000 1.046 12 I CA -3.302 57.711 61.300 -0.479 0.000 1.324 12 I CB 0.302 38.055 38.000 -0.412 0.000 1.409 12 I HN 0.279 nan 8.210 nan 0.000 0.494 13 P HA 0.268 nan 4.420 nan 0.000 0.287 13 P C -0.220 177.036 177.300 -0.074 0.000 1.281 13 P CA -0.300 62.745 63.100 -0.091 0.000 0.781 13 P CB 1.344 33.023 31.700 -0.035 0.000 0.903 14 L N 4.102 125.288 121.223 -0.062 0.000 3.094 14 L HA 0.300 4.640 4.340 0.000 0.000 0.254 14 L C 2.072 178.918 176.870 -0.040 0.000 1.298 14 L CA -0.289 54.519 54.840 -0.052 0.000 1.050 14 L CB -0.348 41.673 42.059 -0.063 0.000 1.420 14 L HN 0.338 nan 8.230 nan 0.000 0.548 15 R N -1.945 118.539 120.500 -0.027 0.000 2.193 15 R HA -0.010 4.330 4.340 0.000 0.000 0.213 15 R C 0.512 176.802 176.300 -0.017 0.000 1.055 15 R CA 0.665 56.752 56.100 -0.021 0.000 0.995 15 R CB -0.122 30.170 30.300 -0.013 0.000 0.893 15 R HN 0.128 nan 8.270 nan 0.000 0.459 16 D N 1.375 121.768 120.400 -0.012 0.000 2.363 16 D HA 0.062 4.702 4.640 0.000 0.000 0.226 16 D C 1.311 177.599 176.300 -0.019 0.000 1.020 16 D CA 0.802 54.797 54.000 -0.008 0.000 0.892 16 D CB 0.538 41.343 40.800 0.007 0.000 0.900 16 D HN 0.443 nan 8.370 nan 0.000 0.531 17 A N 0.245 123.045 122.820 -0.033 0.000 2.169 17 A HA -0.036 4.284 4.320 0.000 0.000 0.212 17 A C 1.991 179.543 177.584 -0.053 0.000 1.153 17 A CA 0.268 52.274 52.037 -0.052 0.000 0.756 17 A CB -0.104 18.854 19.000 -0.071 0.000 0.813 17 A HN 0.075 nan 8.150 nan 0.000 0.471 18 R N -0.494 119.983 120.500 -0.039 0.000 2.236 18 R HA 0.083 4.423 4.340 0.000 0.000 0.208 18 R C 2.107 178.391 176.300 -0.025 0.000 1.036 18 R CA 0.789 56.869 56.100 -0.033 0.000 1.001 18 R CB -0.206 30.079 30.300 -0.025 0.000 0.896 18 R HN 0.466 nan 8.270 nan 0.000 0.464 19 A N 1.177 123.983 122.820 -0.023 0.000 2.014 19 A HA -0.095 4.225 4.320 0.000 0.000 0.218 19 A C 0.939 178.510 177.584 -0.021 0.000 1.163 19 A CA 0.462 52.489 52.037 -0.016 0.000 0.652 19 A CB -0.006 18.987 19.000 -0.011 0.000 0.808 19 A HN 0.179 nan 8.150 nan 0.000 0.449 20 E N 1.008 121.187 120.200 -0.035 0.000 2.301 20 E HA 0.350 4.700 4.350 0.000 0.000 0.275 20 E C -2.526 174.040 176.600 -0.056 0.000 1.030 20 E CA -2.715 53.655 56.400 -0.050 0.000 0.852 20 E CB 0.630 30.288 29.700 -0.071 0.000 1.060 20 E HN 0.123 nan 8.360 nan 0.000 0.401 21 P HA -0.097 nan 4.420 nan 0.000 0.263 21 P C 0.098 177.363 177.300 -0.059 0.000 1.175 21 P CA 0.227 63.317 63.100 -0.016 0.000 0.761 21 P CB 0.596 32.325 31.700 0.048 0.000 0.794 22 N N 2.201 120.914 118.700 0.021 0.000 2.069 22 N HA -0.229 4.511 4.740 0.000 0.000 0.196 22 N C 1.616 177.121 175.510 -0.009 0.000 1.024 22 N CA 1.596 54.650 53.050 0.007 0.000 0.869 22 N CB -0.591 37.916 38.487 0.033 0.000 1.035 22 N HN 0.689 nan 8.380 nan 0.000 0.434 23 H N 0.028 119.069 119.070 -0.048 0.000 2.561 23 H HA 0.102 4.659 4.556 0.000 0.000 0.278 23 H C 0.490 175.774 175.328 -0.073 0.000 1.014 23 H CA 0.743 56.761 56.048 -0.051 0.000 1.211 23 H CB -0.028 29.719 29.762 -0.024 0.000 1.365 23 H HN 0.172 nan 8.280 nan 0.000 0.594 24 K N 0.420 120.523 120.400 -0.494 0.000 2.438 24 K HA 0.237 4.557 4.320 0.000 0.000 0.205 24 K C 1.733 178.154 176.600 -0.298 0.000 1.033 24 K CA -0.319 55.722 56.287 -0.410 0.000 1.089 24 K CB 0.833 33.057 32.500 -0.461 0.000 0.857 24 K HN 0.050 nan 8.250 nan 0.000 0.522 25 R N 0.767 121.109 120.500 -0.264 0.000 2.117 25 R HA -0.144 4.197 4.340 0.000 0.000 0.243 25 R C 2.149 178.270 176.300 -0.299 0.000 1.143 25 R CA 1.681 57.643 56.100 -0.230 0.000 0.968 25 R CB -0.271 29.921 30.300 -0.179 0.000 0.863 25 R HN 0.186 nan 8.270 nan 0.000 0.444 26 A N 1.133 123.656 122.820 -0.494 0.000 1.969 26 A HA -0.179 4.141 4.320 0.000 0.000 0.218 26 A C 1.375 178.665 177.584 -0.489 0.000 1.169 26 A CA 1.836 53.427 52.037 -0.743 0.000 0.635 26 A CB -0.287 17.730 19.000 -1.637 0.000 0.810 26 A HN 0.222 nan 8.150 nan 0.000 0.445 27 D N -0.609 119.596 120.400 -0.326 0.000 2.097 27 D HA -0.103 4.537 4.640 0.000 0.000 0.197 27 D C 1.942 178.216 176.300 -0.043 0.000 0.984 27 D CA 1.515 55.484 54.000 -0.051 0.000 0.826 27 D CB -0.088 40.703 40.800 -0.015 0.000 0.973 27 D HN 0.326 nan 8.370 nan 0.000 0.460 28 K N 0.735 121.079 120.400 -0.092 0.000 2.155 28 K HA 0.099 4.419 4.320 0.000 0.000 0.203 28 K C 1.750 178.320 176.600 -0.051 0.000 1.052 28 K CA 0.965 57.216 56.287 -0.061 0.000 0.948 28 K CB -0.378 32.078 32.500 -0.073 0.000 0.728 28 K HN 0.067 nan 8.250 nan 0.000 0.448 29 A N 0.172 122.942 122.820 -0.084 0.000 1.902 29 A HA -0.159 4.161 4.320 0.000 0.000 0.217 29 A C 2.128 179.697 177.584 -0.025 0.000 1.181 29 A CA 1.865 53.861 52.037 -0.069 0.000 0.623 29 A CB -0.501 18.431 19.000 -0.112 0.000 0.818 29 A HN 0.360 nan 8.150 nan 0.000 0.443 30 M N -0.377 119.224 119.600 0.002 0.000 2.296 30 M HA 0.040 4.520 4.480 0.000 0.000 0.265 30 M C 1.712 178.036 176.300 0.040 0.000 1.064 30 M CA 1.233 56.564 55.300 0.051 0.000 1.109 30 M CB -0.536 32.137 32.600 0.123 0.000 1.396 30 M HN 0.446 nan 8.290 nan 0.000 0.430 31 I N -1.413 119.174 120.570 0.028 0.000 2.406 31 I HA -0.245 3.925 4.170 0.000 0.000 0.249 31 I C 1.904 178.041 176.117 0.034 0.000 1.122 31 I CA 0.771 62.088 61.300 0.029 0.000 1.431 31 I CB -0.358 37.654 38.000 0.020 0.000 1.087 31 I HN 0.197 nan 8.210 nan 0.000 0.424 32 L N 0.439 121.678 121.223 0.026 0.000 2.131 32 L HA -0.198 4.142 4.340 0.000 0.000 0.210 32 L C 2.482 179.392 176.870 0.066 0.000 1.092 32 L CA 1.421 56.286 54.840 0.041 0.000 0.759 32 L CB -0.384 41.684 42.059 0.015 0.000 0.903 32 L HN 0.238 nan 8.230 nan 0.000 0.435 33 I N -0.562 120.030 120.570 0.037 0.000 2.252 33 I HA -0.278 3.892 4.170 0.000 0.000 0.245 33 I C 2.838 179.001 176.117 0.077 0.000 1.102 33 I CA 1.123 62.444 61.300 0.036 0.000 1.385 33 I CB -0.270 37.734 38.000 0.008 0.000 1.064 33 I HN 0.205 nan 8.210 nan 0.000 0.414 34 R N 1.094 121.629 120.500 0.059 0.000 2.092 34 R HA -0.169 4.171 4.340 0.000 0.000 0.231 34 R C 2.066 178.413 176.300 0.078 0.000 1.119 34 R CA 1.508 57.639 56.100 0.052 0.000 0.970 34 R CB -0.039 30.281 30.300 0.034 0.000 0.864 34 R HN 0.389 nan 8.270 nan 0.000 0.440 35 E N -0.969 119.287 120.200 0.093 0.000 2.152 35 E HA -0.205 4.145 4.350 0.000 0.000 0.192 35 E C 1.874 178.568 176.600 0.156 0.000 0.983 35 E CA 0.797 57.258 56.400 0.101 0.000 0.818 35 E CB -0.135 29.616 29.700 0.085 0.000 0.758 35 E HN 0.456 nan 8.360 nan 0.000 0.467 36 H N 0.892 120.025 119.070 0.105 0.000 2.307 36 H HA -0.016 4.540 4.556 0.000 0.000 0.303 36 H C 2.128 177.610 175.328 0.258 0.000 1.073 36 H CA 1.098 57.252 56.048 0.177 0.000 1.338 36 H CB 0.074 29.883 29.762 0.078 0.000 1.389 36 H HN 0.115 nan 8.280 nan 0.000 0.503 37 L N 0.339 121.754 121.223 0.320 0.000 2.275 37 L HA -0.095 4.245 4.340 0.000 0.000 0.215 37 L C 2.921 179.946 176.870 0.258 0.000 1.119 37 L CA 0.856 55.870 54.840 0.289 0.000 0.790 37 L CB -0.320 41.770 42.059 0.052 0.000 0.919 37 L HN 0.261 nan 8.230 nan 0.000 0.443 38 A N -0.227 122.689 122.820 0.160 0.000 1.930 38 A HA -0.160 4.160 4.320 0.000 0.000 0.215 38 A C 2.413 180.060 177.584 0.105 0.000 1.176 38 A CA 1.297 53.400 52.037 0.110 0.000 0.632 38 A CB -0.237 18.800 19.000 0.062 0.000 0.819 38 A HN 0.283 nan 8.150 nan 0.000 0.445 39 K N -0.877 119.573 120.400 0.084 0.000 2.007 39 K HA -0.150 4.170 4.320 0.000 0.000 0.206 39 K C 1.830 178.375 176.600 -0.091 0.000 1.047 39 K CA 1.340 57.608 56.287 -0.031 0.000 0.937 39 K CB -0.380 32.066 32.500 -0.091 0.000 0.718 39 K HN 0.645 nan 8.250 nan 0.000 0.438 40 H N -1.422 117.616 119.070 -0.052 0.000 2.495 40 H HA -0.062 4.494 4.556 0.000 0.000 0.287 40 H C 0.976 176.199 175.328 -0.175 0.000 1.033 40 H CA 0.986 56.965 56.048 -0.116 0.000 1.307 40 H CB 0.222 29.885 29.762 -0.166 0.000 1.401 40 H HN 0.205 nan 8.280 nan 0.000 0.555 41 F N 0.119 120.105 119.950 0.060 0.000 2.678 41 F HA 0.146 4.673 4.527 0.000 0.000 0.305 41 F C 0.883 176.685 175.800 0.004 0.000 1.090 41 F CA -0.091 57.931 58.000 0.036 0.000 1.272 41 F CB 0.545 39.569 39.000 0.040 0.000 1.060 41 F HN -0.226 nan 8.300 nan 0.000 0.576 42 S N 0.454 116.217 115.700 0.104 0.000 3.706 42 S HA -0.113 4.357 4.470 0.000 0.000 0.363 42 S C -0.127 174.506 174.600 0.055 0.000 0.999 42 S CA 0.353 58.579 58.200 0.044 0.000 1.143 42 S CB -2.004 61.200 63.200 0.008 0.000 0.902 42 S HN 0.080 nan 8.310 nan 0.000 0.476 43 V N -0.166 119.790 119.914 0.070 0.000 3.126 43 V HA 0.564 4.684 4.120 0.000 0.000 0.314 43 V C 0.141 176.248 176.094 0.022 0.000 1.138 43 V CA -1.237 61.086 62.300 0.038 0.000 1.034 43 V CB 1.712 33.553 31.823 0.030 0.000 1.075 43 V HN 0.209 nan 8.190 nan 0.000 0.442 44 D N 0.484 120.887 120.400 0.003 0.000 2.264 44 D HA 0.271 4.911 4.640 0.000 0.000 0.249 44 D C 1.048 177.347 176.300 -0.002 0.000 1.070 44 D CA -0.245 53.755 54.000 0.000 0.000 0.912 44 D CB 1.429 42.225 40.800 -0.007 0.000 1.193 44 D HN 0.622 nan 8.370 nan 0.000 0.427 45 E N 0.501 120.704 120.200 0.004 0.000 2.209 45 E HA -0.186 4.164 4.350 0.000 0.000 0.196 45 E C 0.493 177.090 176.600 -0.005 0.000 0.993 45 E CA 1.082 57.485 56.400 0.006 0.000 0.819 45 E CB 0.076 29.784 29.700 0.013 0.000 0.745 45 E HN 0.451 nan 8.360 nan 0.000 0.477 46 D N 0.549 120.943 120.400 -0.009 0.000 2.269 46 D HA -0.063 4.577 4.640 0.000 0.000 0.208 46 D C 1.442 177.726 176.300 -0.028 0.000 0.963 46 D CA 0.999 54.990 54.000 -0.015 0.000 0.864 46 D CB 0.079 40.871 40.800 -0.012 0.000 0.936 46 D HN 0.169 nan 8.370 nan 0.000 0.505 47 A N 0.282 123.080 122.820 -0.036 0.000 2.275 47 A HA 0.219 4.539 4.320 0.000 0.000 0.212 47 A C 0.564 178.098 177.584 -0.083 0.000 1.201 47 A CA -0.169 51.831 52.037 -0.061 0.000 0.843 47 A CB 0.270 19.231 19.000 -0.065 0.000 0.873 47 A HN 0.058 nan 8.150 nan 0.000 0.492 48 V N 1.353 121.229 119.914 -0.064 0.000 2.406 48 V HA 0.280 4.400 4.120 0.000 0.000 0.272 48 V C 0.454 176.507 176.094 -0.067 0.000 1.043 48 V CA -0.487 61.766 62.300 -0.079 0.000 0.915 48 V CB 0.946 32.737 31.823 -0.053 0.000 0.988 48 V HN 0.476 nan 8.190 nan 0.000 0.466 49 R N 5.667 126.118 120.500 -0.082 0.000 2.246 49 R HA 0.511 4.851 4.340 0.000 0.000 0.332 49 R C -1.244 175.028 176.300 -0.047 0.000 0.974 49 R CA -0.622 55.445 56.100 -0.056 0.000 0.837 49 R CB 0.804 31.073 30.300 -0.052 0.000 1.145 49 R HN 0.698 nan 8.270 nan 0.000 0.467 50 L N 4.094 125.300 121.223 -0.028 0.000 2.260 50 L HA 0.242 4.582 4.340 0.000 0.000 0.289 50 L C 0.132 176.995 176.870 -0.011 0.000 1.057 50 L CA -0.689 54.140 54.840 -0.018 0.000 0.811 50 L CB 1.246 43.304 42.059 -0.002 0.000 1.184 50 L HN 0.598 nan 8.230 nan 0.000 0.429 51 D N 4.974 125.369 120.400 -0.009 0.000 2.389 51 D HA 0.098 4.738 4.640 0.000 0.000 0.247 51 D C -1.550 174.749 176.300 -0.002 0.000 1.128 51 D CA -1.211 52.786 54.000 -0.004 0.000 0.884 51 D CB 1.368 42.167 40.800 -0.001 0.000 1.194 51 D HN 0.240 nan 8.370 nan 0.000 0.441 52 P HA -0.227 nan 4.420 nan 0.000 0.220 52 P C 1.009 178.308 177.300 -0.001 0.000 1.142 52 P CA 1.306 64.398 63.100 -0.013 0.000 0.801 52 P CB -0.001 31.684 31.700 -0.024 0.000 0.764 53 S N -1.333 114.369 115.700 0.004 0.000 2.382 53 S HA -0.158 4.312 4.470 0.000 0.000 0.228 53 S C 1.883 176.498 174.600 0.024 0.000 1.027 53 S CA 1.122 59.329 58.200 0.012 0.000 0.991 53 S CB -1.487 61.719 63.200 0.009 0.000 0.823 53 S HN 0.133 nan 8.310 nan 0.000 0.469 54 I N 2.310 122.895 120.570 0.025 0.000 2.252 54 I HA -0.134 4.036 4.170 0.000 0.000 0.245 54 I C 2.785 178.949 176.117 0.079 0.000 1.102 54 I CA 1.376 62.699 61.300 0.038 0.000 1.385 54 I CB -0.607 37.408 38.000 0.026 0.000 1.064 54 I HN 0.327 nan 8.210 nan 0.000 0.414 55 N N 1.380 120.128 118.700 0.079 0.000 2.058 55 N HA -0.224 4.516 4.740 0.000 0.000 0.191 55 N C 1.730 177.350 175.510 0.184 0.000 1.037 55 N CA 1.735 54.865 53.050 0.134 0.000 0.848 55 N CB -0.066 38.431 38.487 0.016 0.000 1.021 55 N HN 0.298 nan 8.380 nan 0.000 0.422 56 E N -0.602 119.648 120.200 0.082 0.000 2.204 56 E HA -0.068 4.282 4.350 0.000 0.000 0.194 56 E C 1.779 178.450 176.600 0.118 0.000 0.989 56 E CA 0.864 57.316 56.400 0.085 0.000 0.824 56 E CB -0.115 29.603 29.700 0.029 0.000 0.756 56 E HN 0.501 nan 8.360 nan 0.000 0.477 57 A N 1.231 124.110 122.820 0.099 0.000 1.897 57 A HA 0.034 4.354 4.320 0.000 0.000 0.215 57 A C 2.322 179.954 177.584 0.081 0.000 1.181 57 A CA 1.346 53.427 52.037 0.072 0.000 0.620 57 A CB -0.353 18.673 19.000 0.044 0.000 0.821 57 A HN 0.275 nan 8.150 nan 0.000 0.443 58 A N -2.244 120.645 122.820 0.116 0.000 2.067 58 A HA 0.034 4.354 4.320 0.000 0.000 0.217 58 A C 1.589 179.182 177.584 0.016 0.000 1.156 58 A CA 0.820 52.888 52.037 0.051 0.000 0.683 58 A CB -0.593 18.430 19.000 0.037 0.000 0.808 58 A HN 0.697 nan 8.150 nan 0.000 0.455 59 W N -0.826 120.467 121.300 -0.012 0.000 3.278 59 W HA 0.444 5.104 4.660 0.000 0.000 0.308 59 W C 2.151 178.666 176.519 -0.006 0.000 1.253 59 W CA -0.002 57.338 57.345 -0.009 0.000 1.759 59 W CB 0.044 29.499 29.460 -0.008 0.000 1.093 59 W HN 0.353 nan 8.180 nan 0.000 0.648 60 A N 1.000 123.927 122.820 0.178 0.000 1.927 60 A HA -0.220 4.100 4.320 0.000 0.000 0.220 60 A C 1.846 179.477 177.584 0.079 0.000 1.185 60 A CA 1.501 53.602 52.037 0.107 0.000 0.639 60 A CB -0.416 18.623 19.000 0.065 0.000 0.820 60 A HN 0.327 nan 8.150 nan 0.000 0.451 61 R N -1.063 119.469 120.500 0.053 0.000 2.694 61 R HA 0.401 4.741 4.340 0.000 0.000 0.334 61 R C 0.659 176.977 176.300 0.031 0.000 1.143 61 R CA 0.348 56.467 56.100 0.032 0.000 1.073 61 R CB -0.086 30.218 30.300 0.007 0.000 1.366 61 R HN 0.739 nan 8.270 nan 0.000 0.577 62 G N 0.915 109.760 108.800 0.076 0.000 2.660 62 G HA2 -0.292 3.668 3.960 0.000 0.000 0.247 62 G HA3 -0.292 3.668 3.960 0.000 0.000 0.247 62 G C -0.036 174.841 174.900 -0.039 0.000 1.328 62 G CA -0.309 44.843 45.100 0.086 0.000 0.884 62 G HN 0.331 nan 8.290 nan 0.000 0.531 63 R N -0.198 120.254 120.500 -0.081 0.000 2.193 63 R HA 0.291 4.631 4.340 0.000 0.000 0.213 63 R C 2.733 178.855 176.300 -0.295 0.000 1.055 63 R CA 2.058 57.940 56.100 -0.362 0.000 0.995 63 R CB -0.344 29.843 30.300 -0.189 0.000 0.893 63 R HN 0.867 nan 8.270 nan 0.000 0.459 64 A N 0.065 122.799 122.820 -0.144 0.000 2.014 64 A HA 0.115 4.435 4.320 0.000 0.000 0.210 64 A C 0.337 177.861 177.584 -0.099 0.000 1.188 64 A CA 0.157 52.131 52.037 -0.105 0.000 0.731 64 A CB 0.292 19.273 19.000 -0.032 0.000 0.858 64 A HN 0.199 nan 8.150 nan 0.000 0.464 65 N N 1.969 120.618 118.700 -0.086 0.000 3.105 65 N HA 0.173 4.913 4.740 0.000 0.000 0.256 65 N C -1.052 174.409 175.510 -0.081 0.000 1.174 65 N CA 0.161 53.171 53.050 -0.066 0.000 1.030 65 N CB 0.773 39.239 38.487 -0.035 0.000 1.305 65 N HN 0.149 nan 8.380 nan 0.000 0.509 66 T N 2.213 116.703 114.554 -0.107 0.000 2.882 66 T HA 0.315 4.665 4.350 0.000 0.000 0.287 66 T C -1.893 172.764 174.700 -0.071 0.000 0.992 66 T CA -1.066 60.967 62.100 -0.111 0.000 1.076 66 T CB 1.432 70.206 68.868 -0.156 0.000 0.961 66 T HN 0.268 nan 8.240 nan 0.000 0.490 67 P HA 0.125 nan 4.420 nan 0.000 0.271 67 P C 0.813 178.086 177.300 -0.045 0.000 1.216 67 P CA -0.310 62.765 63.100 -0.040 0.000 0.776 67 P CB 0.783 32.465 31.700 -0.030 0.000 0.881 68 S N 1.599 117.276 115.700 -0.038 0.000 2.474 68 S HA -0.052 4.418 4.470 0.000 0.000 0.235 68 S C 0.660 175.234 174.600 -0.043 0.000 0.997 68 S CA 0.758 58.935 58.200 -0.038 0.000 0.949 68 S CB -0.287 62.896 63.200 -0.029 0.000 0.766 68 S HN 0.499 nan 8.310 nan 0.000 0.517 69 K N -0.312 120.062 120.400 -0.044 0.000 2.495 69 K HA 0.734 5.054 4.320 0.000 0.000 0.268 69 K C -1.642 174.928 176.600 -0.051 0.000 1.008 69 K CA -0.792 55.463 56.287 -0.053 0.000 0.882 69 K CB 2.363 34.837 32.500 -0.042 0.000 1.443 69 K HN 0.173 nan 8.250 nan 0.000 0.447 70 I N 0.996 121.529 120.570 -0.061 0.000 2.685 70 I HA 0.260 4.430 4.170 0.000 0.000 0.289 70 I C -1.494 174.593 176.117 -0.050 0.000 1.292 70 I CA -0.543 60.729 61.300 -0.048 0.000 1.050 70 I CB 1.549 39.523 38.000 -0.042 0.000 1.301 70 I HN 0.507 nan 8.210 nan 0.000 0.425 71 R N 5.544 126.027 120.500 -0.028 0.000 2.298 71 R HA 0.623 4.963 4.340 0.000 0.000 0.310 71 R C -1.125 175.169 176.300 -0.009 0.000 1.068 71 R CA -0.398 55.692 56.100 -0.017 0.000 0.957 71 R CB 1.712 32.009 30.300 -0.005 0.000 1.003 71 R HN 0.353 nan 8.270 nan 0.000 0.454 72 V N 3.805 123.718 119.914 -0.001 0.000 2.686 72 V HA 0.332 4.452 4.120 0.000 0.000 0.306 72 V C -0.748 175.366 176.094 0.032 0.000 1.065 72 V CA -0.861 61.443 62.300 0.006 0.000 0.894 72 V CB 2.047 33.863 31.823 -0.011 0.000 1.004 72 V HN 0.678 nan 8.190 nan 0.000 0.424 73 R N 4.392 124.906 120.500 0.024 0.000 2.229 73 R HA 0.794 5.134 4.340 0.000 0.000 0.332 73 R C -0.562 175.744 176.300 0.010 0.000 0.989 73 R CA -0.084 56.040 56.100 0.041 0.000 0.842 73 R CB 1.202 31.524 30.300 0.036 0.000 1.119 73 R HN 0.818 nan 8.270 nan 0.000 0.456 74 A N 3.093 125.920 122.820 0.011 0.000 2.365 74 A HA 0.808 5.128 4.320 0.000 0.000 0.318 74 A C -1.267 176.299 177.584 -0.029 0.000 1.091 74 A CA -0.664 51.286 52.037 -0.146 0.000 0.763 74 A CB 1.852 20.510 19.000 -0.569 0.000 1.248 74 A HN 0.796 nan 8.150 nan 0.000 0.442 75 A N 1.603 124.418 122.820 -0.008 0.000 2.342 75 A HA 0.789 5.109 4.320 0.000 0.000 0.323 75 A C -0.159 177.535 177.584 0.183 0.000 1.125 75 A CA -0.663 51.479 52.037 0.174 0.000 0.785 75 A CB 0.930 20.079 19.000 0.248 0.000 1.221 75 A HN 0.926 nan 8.150 nan 0.000 0.463 76 R N 2.059 122.734 120.500 0.291 0.000 2.343 76 R HA 0.703 5.043 4.340 0.000 0.000 0.320 76 R C -1.203 175.287 176.300 0.318 0.000 0.956 76 R CA -0.325 55.904 56.100 0.215 0.000 0.836 76 R CB 0.529 31.015 30.300 0.311 0.000 1.151 76 R HN 0.830 nan 8.270 nan 0.000 0.450 77 F N 0.213 120.189 119.950 0.045 0.000 3.129 77 F HA 0.585 5.112 4.527 0.000 0.000 0.326 77 F C -0.903 174.911 175.800 0.025 0.000 1.202 77 F CA -1.130 56.890 58.000 0.034 0.000 0.929 77 F CB 0.715 39.730 39.000 0.024 0.000 1.473 77 F HN 0.598 nan 8.300 nan 0.000 0.512 78 E N -0.186 120.187 120.200 0.289 0.000 9.117 78 E HA -0.187 4.163 4.350 0.000 0.000 0.474 78 E C 0.293 176.932 176.600 0.066 0.000 1.367 78 E CA 0.819 57.306 56.400 0.145 0.000 2.381 78 E CB -0.051 29.674 29.700 0.041 0.000 1.023 78 E HN 0.832 nan 8.360 nan 0.000 0.272 79 E N 1.369 121.600 120.200 0.052 0.000 2.077 79 E HA -0.214 4.136 4.350 0.000 0.000 0.193 79 E C 1.724 178.332 176.600 0.014 0.000 0.989 79 E CA 1.951 58.370 56.400 0.032 0.000 0.800 79 E CB -0.133 29.585 29.700 0.030 0.000 0.746 79 E HN 0.521 nan 8.360 nan 0.000 0.452 80 E N 1.324 121.523 120.200 -0.001 0.000 2.122 80 E HA 0.014 4.364 4.350 0.000 0.000 0.190 80 E C 0.184 176.772 176.600 -0.020 0.000 0.977 80 E CA 0.963 57.356 56.400 -0.011 0.000 0.820 80 E CB 0.099 29.788 29.700 -0.019 0.000 0.770 80 E HN 0.270 nan 8.360 nan 0.000 0.462 81 G N 2.001 110.777 108.800 -0.040 0.000 3.380 81 G HA2 -0.087 3.873 3.960 0.000 0.000 0.685 81 G HA3 -0.087 3.873 3.960 0.000 0.000 0.685 81 G C -0.826 174.013 174.900 -0.102 0.000 1.136 81 G CA 0.020 45.088 45.100 -0.054 0.000 1.011 81 G HN 0.324 nan 8.290 nan 0.000 0.471 82 E N 0.434 120.513 120.200 -0.201 0.000 2.429 82 E HA 0.895 5.245 4.350 0.000 0.000 0.276 82 E C -0.228 176.159 176.600 -0.354 0.000 0.953 82 E CA -0.694 55.551 56.400 -0.258 0.000 0.787 82 E CB 1.709 31.235 29.700 -0.289 0.000 1.307 82 E HN 1.852 nan 8.360 nan 0.000 0.458 83 A N 1.759 124.402 122.820 -0.295 0.000 2.357 83 A HA 0.593 4.913 4.320 0.000 0.000 0.295 83 A C -0.932 176.506 177.584 -0.244 0.000 1.121 83 A CA -0.714 51.143 52.037 -0.301 0.000 0.742 83 A CB 0.336 19.141 19.000 -0.326 0.000 1.181 83 A HN 0.599 nan 8.150 nan 0.000 0.454 84 I N 3.236 123.702 120.570 -0.174 0.000 2.325 84 I HA 0.392 4.562 4.170 0.000 0.000 0.291 84 I C -0.521 175.561 176.117 -0.058 0.000 1.019 84 I CA -0.478 60.789 61.300 -0.055 0.000 1.302 84 I CB 1.450 39.504 38.000 0.090 0.000 1.401 84 I HN 0.339 nan 8.210 nan 0.000 0.485 85 V N 6.057 125.927 119.914 -0.074 0.000 2.769 85 V HA 0.558 4.678 4.120 0.000 0.000 0.312 85 V C -0.305 175.769 176.094 -0.033 0.000 1.061 85 V CA -0.622 61.630 62.300 -0.079 0.000 0.931 85 V CB 1.955 33.707 31.823 -0.117 0.000 1.010 85 V HN 0.889 nan 8.190 nan 0.000 0.433 86 E N 2.457 122.644 120.200 -0.020 0.000 2.449 86 E HA 0.859 5.209 4.350 0.000 0.000 0.278 86 E C -0.799 175.801 176.600 -0.001 0.000 0.992 86 E CA -1.018 55.379 56.400 -0.005 0.000 0.807 86 E CB 2.219 31.922 29.700 0.004 0.000 1.350 86 E HN 0.795 nan 8.360 nan 0.000 0.462 87 A N 0.567 123.389 122.820 0.004 0.000 2.252 87 A HA 0.644 4.964 4.320 0.000 0.000 0.305 87 A C -0.307 177.282 177.584 0.008 0.000 1.097 87 A CA -0.012 52.028 52.037 0.006 0.000 0.849 87 A CB 0.534 19.540 19.000 0.009 0.000 1.142 87 A HN 0.779 nan 8.150 nan 0.000 0.499 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 56.405 56.400 0.009 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