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 2hjm_1_B DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHXDLV EKVKELCLEL EEENLAKAIE RFITLTHGIE KTRGEAFAKA DATA SEQUENCE SIYGFLEGIL TTLKXKYSNE KIETLLNEVK TAREETEALL R 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.304 175.328 -0.040 0.000 0.993 -5 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 -5 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 -4 H N -0.895 118.135 119.070 -0.066 0.000 2.472 -4 H HA 0.972 5.527 4.556 -0.002 0.000 0.338 -4 H C 0.039 175.254 175.328 -0.188 0.000 1.133 -4 H CA 0.628 56.627 56.048 -0.082 0.000 1.216 -4 H CB 0.526 30.245 29.762 -0.071 0.000 1.497 -4 H HN 1.885 nan 8.280 nan 0.000 0.500 -3 H N 0.214 119.147 119.070 -0.228 0.000 2.771 -3 H HA 0.621 5.176 4.556 -0.002 0.000 0.367 -3 H C -0.549 174.356 175.328 -0.705 0.000 1.172 -3 H CA -0.578 55.202 56.048 -0.446 0.000 1.186 -3 H CB 0.879 30.459 29.762 -0.303 0.000 1.790 -3 H HN 0.982 nan 8.280 nan 0.000 0.556 -2 H N 1.466 120.275 119.070 -0.436 0.000 2.652 -2 H HA 0.319 4.873 4.556 -0.003 0.000 0.349 -2 H C -0.503 174.438 175.328 -0.645 0.000 1.099 -2 H CA 0.236 56.045 56.048 -0.398 0.000 1.417 -2 H CB 0.506 30.153 29.762 -0.192 0.000 1.457 -2 H HN 0.702 nan 8.280 nan 0.000 0.568 -1 H N -0.621 118.525 119.070 0.128 0.000 2.895 -1 H HA 0.309 4.863 4.556 -0.002 0.000 0.373 -1 H C 1.023 176.447 175.328 0.159 0.000 1.174 -1 H CA 0.452 56.558 56.048 0.097 0.000 1.144 -1 H CB 0.951 30.758 29.762 0.075 0.000 1.793 -1 H HN 1.075 nan 8.280 nan 0.000 0.551 3 L N 1.399 122.659 121.223 0.061 0.000 2.046 3 L HA 0.006 4.345 4.340 -0.002 0.000 0.208 3 L C 1.978 178.861 176.870 0.021 0.000 1.077 3 L CA 1.604 56.455 54.840 0.018 0.000 0.747 3 L CB -0.389 41.705 42.059 0.059 0.000 0.896 3 L HN 0.019 nan 8.230 nan 0.000 0.432 4 V N -0.720 119.249 119.914 0.093 0.000 2.343 4 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 4 V C 2.568 178.681 176.094 0.031 0.000 1.051 4 V CA 1.771 64.127 62.300 0.094 0.000 1.036 4 V CB -0.511 31.387 31.823 0.124 0.000 0.654 4 V HN 0.407 nan 8.190 nan 0.000 0.451 5 E N 0.644 120.845 120.200 0.002 0.000 2.028 5 E HA -0.101 4.248 4.350 -0.002 0.000 0.190 5 E C 2.478 179.028 176.600 -0.084 0.000 0.984 5 E CA 1.773 58.155 56.400 -0.029 0.000 0.800 5 E CB -0.543 29.142 29.700 -0.025 0.000 0.758 5 E HN 0.562 nan 8.360 nan 0.000 0.448 6 K N 0.466 120.765 120.400 -0.169 0.000 2.089 6 K HA -0.171 4.148 4.320 -0.002 0.000 0.210 6 K C 2.288 178.796 176.600 -0.154 0.000 1.048 6 K CA 1.858 57.997 56.287 -0.246 0.000 0.926 6 K CB -1.389 30.797 32.500 -0.524 0.000 0.714 6 K HN 0.090 nan 8.250 nan 0.000 0.448 7 V N 0.879 120.726 119.914 -0.112 0.000 2.379 7 V HA -0.185 3.933 4.120 -0.002 0.000 0.245 7 V C 2.608 178.662 176.094 -0.066 0.000 1.044 7 V CA 2.004 64.253 62.300 -0.084 0.000 1.036 7 V CB -0.195 31.593 31.823 -0.059 0.000 0.664 7 V HN 0.675 nan 8.190 nan 0.000 0.453 8 K N 0.001 120.379 120.400 -0.037 0.000 2.147 8 K HA -0.251 4.068 4.320 -0.002 0.000 0.205 8 K C 2.174 178.751 176.600 -0.038 0.000 1.049 8 K CA 1.866 58.142 56.287 -0.018 0.000 0.936 8 K CB -0.031 32.475 32.500 0.009 0.000 0.722 8 K HN 0.611 nan 8.250 nan 0.000 0.446 9 E N 0.419 120.586 120.200 -0.054 0.000 2.072 9 E HA -0.188 4.161 4.350 -0.002 0.000 0.190 9 E C 2.011 178.569 176.600 -0.069 0.000 0.982 9 E CA 0.679 57.045 56.400 -0.057 0.000 0.803 9 E CB -0.043 29.616 29.700 -0.068 0.000 0.755 9 E HN 0.202 nan 8.360 nan 0.000 0.453 10 L N 0.974 122.145 121.223 -0.088 0.000 2.131 10 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 10 L C 2.097 178.891 176.870 -0.126 0.000 1.092 10 L CA 1.507 56.283 54.840 -0.105 0.000 0.759 10 L CB -0.733 41.256 42.059 -0.116 0.000 0.903 10 L HN 0.326 nan 8.230 nan 0.000 0.435 11 C N -0.943 118.291 119.300 -0.110 0.000 2.446 11 C HA -0.113 4.346 4.460 -0.002 0.000 0.277 11 C C 2.733 177.670 174.990 -0.087 0.000 1.275 11 C CA 0.677 59.627 59.018 -0.113 0.000 1.727 11 C CB -0.963 26.731 27.740 -0.076 0.000 2.010 11 C HN 0.566 nan 8.230 nan 0.000 0.486 12 L N 1.026 122.213 121.223 -0.060 0.000 2.017 12 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 12 L C 2.742 179.585 176.870 -0.044 0.000 1.073 12 L CA 2.089 56.905 54.840 -0.040 0.000 0.745 12 L CB -1.053 40.989 42.059 -0.028 0.000 0.894 12 L HN 0.451 nan 8.230 nan 0.000 0.432 13 E N 0.469 120.635 120.200 -0.056 0.000 2.461 13 E HA 0.066 4.415 4.350 -0.002 0.000 0.196 13 E C 1.393 177.952 176.600 -0.067 0.000 1.129 13 E CA 0.531 56.901 56.400 -0.051 0.000 0.902 13 E CB -0.624 29.046 29.700 -0.051 0.000 0.963 13 E HN 0.558 nan 8.360 nan 0.000 0.503 14 L N -2.179 118.991 121.223 -0.088 0.000 3.386 14 L HA 0.338 4.677 4.340 -0.002 0.000 0.307 14 L C 1.458 178.309 176.870 -0.032 0.000 1.235 14 L CA 0.662 55.432 54.840 -0.117 0.000 1.056 14 L CB 0.584 42.435 42.059 -0.346 0.000 1.453 14 L HN 0.396 nan 8.230 nan 0.000 0.615 15 E N 0.662 120.851 120.200 -0.018 0.000 3.286 15 E HA -0.309 4.040 4.350 -0.002 0.000 0.292 15 E C 0.384 176.990 176.600 0.010 0.000 0.928 15 E CA 1.587 57.992 56.400 0.008 0.000 0.982 15 E CB -2.404 27.317 29.700 0.034 0.000 1.500 15 E HN 0.659 nan 8.360 nan 0.000 0.441 16 E N -0.392 119.800 120.200 -0.014 0.000 2.884 16 E HA 0.322 4.671 4.350 -0.002 0.000 0.221 16 E C 1.390 177.985 176.600 -0.009 0.000 1.137 16 E CA 0.368 56.764 56.400 -0.006 0.000 1.160 16 E CB 0.159 29.847 29.700 -0.019 0.000 1.385 16 E HN 0.698 nan 8.360 nan 0.000 0.442 17 E N 0.608 120.808 120.200 0.001 0.000 2.204 17 E HA -0.194 4.154 4.350 -0.002 0.000 0.194 17 E C 1.192 177.801 176.600 0.016 0.000 0.989 17 E CA 0.592 56.995 56.400 0.005 0.000 0.824 17 E CB 0.092 29.796 29.700 0.007 0.000 0.756 17 E HN 0.186 nan 8.360 nan 0.000 0.477 18 N N 0.897 119.609 118.700 0.021 0.000 2.120 18 N HA -0.123 4.615 4.740 -0.002 0.000 0.188 18 N C 1.769 177.303 175.510 0.040 0.000 1.024 18 N CA 0.769 53.838 53.050 0.031 0.000 0.852 18 N CB -0.312 38.194 38.487 0.032 0.000 1.003 18 N HN 0.169 nan 8.380 nan 0.000 0.424 19 L N 1.433 122.673 121.223 0.027 0.000 2.012 19 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 19 L C 2.161 179.055 176.870 0.040 0.000 1.073 19 L CA 1.644 56.499 54.840 0.024 0.000 0.748 19 L CB -1.154 40.897 42.059 -0.014 0.000 0.891 19 L HN 0.136 nan 8.230 nan 0.000 0.431 20 A N -0.705 122.130 122.820 0.024 0.000 1.902 20 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 20 A C 2.544 180.163 177.584 0.059 0.000 1.181 20 A CA 2.540 54.597 52.037 0.033 0.000 0.623 20 A CB -0.906 18.101 19.000 0.011 0.000 0.818 20 A HN 0.432 nan 8.150 nan 0.000 0.443 21 K N -0.484 119.949 120.400 0.054 0.000 2.147 21 K HA 0.225 4.543 4.320 -0.002 0.000 0.205 21 K C 2.316 178.970 176.600 0.090 0.000 1.049 21 K CA 1.820 58.142 56.287 0.060 0.000 0.936 21 K CB -1.309 31.218 32.500 0.046 0.000 0.722 21 K HN 0.859 nan 8.250 nan 0.000 0.446 22 A N 1.256 124.147 122.820 0.118 0.000 1.858 22 A HA -0.030 4.288 4.320 -0.002 0.000 0.216 22 A C 2.400 180.133 177.584 0.248 0.000 1.190 22 A CA 1.591 53.738 52.037 0.182 0.000 0.617 22 A CB -0.397 18.736 19.000 0.221 0.000 0.827 22 A HN 0.492 nan 8.150 nan 0.000 0.443 23 I N -0.568 120.172 120.570 0.284 0.000 2.185 23 I HA -0.339 3.830 4.170 -0.002 0.000 0.246 23 I C 2.582 178.831 176.117 0.219 0.000 1.088 23 I CA 1.985 63.491 61.300 0.344 0.000 1.347 23 I CB -0.470 37.672 38.000 0.237 0.000 1.041 23 I HN 0.510 nan 8.210 nan 0.000 0.415 24 E N 0.745 121.030 120.200 0.141 0.000 2.038 24 E HA -0.302 4.047 4.350 -0.002 0.000 0.195 24 E C 2.252 178.892 176.600 0.068 0.000 1.000 24 E CA 1.701 58.155 56.400 0.089 0.000 0.803 24 E CB -0.032 29.705 29.700 0.062 0.000 0.750 24 E HN 0.339 nan 8.360 nan 0.000 0.448 25 R N -0.108 120.433 120.500 0.069 0.000 2.115 25 R HA -0.120 4.219 4.340 -0.002 0.000 0.226 25 R C 2.025 178.311 176.300 -0.024 0.000 1.100 25 R CA 1.206 57.319 56.100 0.023 0.000 0.980 25 R CB -0.675 29.643 30.300 0.031 0.000 0.875 25 R HN 0.184 nan 8.270 nan 0.000 0.445 26 F N 0.900 120.770 119.950 -0.134 0.000 2.075 26 F HA -0.125 4.401 4.527 -0.001 0.000 0.297 26 F C 1.756 177.432 175.800 -0.206 0.000 1.113 26 F CA 1.534 59.355 58.000 -0.298 0.000 1.218 26 F CB -0.100 38.469 39.000 -0.718 0.000 0.984 26 F HN -0.048 nan 8.300 nan 0.000 0.472 27 I N 0.291 120.885 120.570 0.040 0.000 2.194 27 I HA -0.312 3.856 4.170 -0.002 0.000 0.246 27 I C 2.301 178.365 176.117 -0.088 0.000 1.093 27 I CA 1.851 63.155 61.300 0.007 0.000 1.355 27 I CB -2.044 36.004 38.000 0.080 0.000 1.046 27 I HN 0.223 nan 8.210 nan 0.000 0.413 28 T N 2.041 116.549 114.554 -0.077 0.000 2.622 28 T HA -0.166 4.182 4.350 -0.002 0.000 0.266 28 T C 2.154 176.772 174.700 -0.136 0.000 1.047 28 T CA 1.372 63.423 62.100 -0.081 0.000 1.159 28 T CB -0.580 68.253 68.868 -0.058 0.000 0.863 28 T HN 0.257 nan 8.240 nan 0.000 0.422 29 L N 0.928 122.030 121.223 -0.201 0.000 2.129 29 L HA -0.078 4.261 4.340 -0.002 0.000 0.212 29 L C 2.133 178.839 176.870 -0.273 0.000 1.087 29 L CA 1.325 56.019 54.840 -0.243 0.000 0.757 29 L CB -1.247 40.624 42.059 -0.313 0.000 0.896 29 L HN 0.378 nan 8.230 nan 0.000 0.434 30 T N -2.256 112.091 114.554 -0.345 0.000 3.766 30 T HA 0.435 4.783 4.350 -0.002 0.000 0.327 30 T C 0.812 175.429 174.700 -0.139 0.000 1.595 30 T CA 0.429 62.368 62.100 -0.268 0.000 1.204 30 T CB -0.729 67.933 68.868 -0.344 0.000 1.245 30 T HN 0.531 nan 8.240 nan 0.000 0.875 31 H N -0.215 118.787 119.070 -0.113 0.000 2.338 31 H HA 0.533 5.088 4.556 -0.002 0.000 0.291 31 H C 2.489 177.781 175.328 -0.060 0.000 0.989 31 H CA 0.973 56.978 56.048 -0.073 0.000 1.281 31 H CB -0.331 29.392 29.762 -0.066 0.000 1.484 31 H HN 0.531 nan 8.280 nan 0.000 0.576 32 G N 0.375 109.134 108.800 -0.068 0.000 2.511 32 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.217 32 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.217 32 G C 1.829 176.685 174.900 -0.074 0.000 1.133 32 G CA 0.708 45.770 45.100 -0.063 0.000 0.792 32 G HN 0.749 nan 8.290 nan 0.000 0.539 33 I N 0.071 120.590 120.570 -0.085 0.000 2.300 33 I HA -0.262 3.906 4.170 -0.002 0.000 0.252 33 I C 2.285 178.345 176.117 -0.095 0.000 1.119 33 I CA 2.044 63.279 61.300 -0.109 0.000 1.384 33 I CB -0.045 37.913 38.000 -0.069 0.000 1.062 33 I HN 0.290 nan 8.210 nan 0.000 0.426 34 E N 0.917 121.089 120.200 -0.047 0.000 2.085 34 E HA -0.284 4.065 4.350 -0.002 0.000 0.194 34 E C 2.362 178.938 176.600 -0.040 0.000 0.994 34 E CA 2.282 58.668 56.400 -0.024 0.000 0.801 34 E CB -0.132 29.559 29.700 -0.015 0.000 0.743 34 E HN 0.643 nan 8.360 nan 0.000 0.453 35 K N -0.024 120.345 120.400 -0.052 0.000 2.288 35 K HA -0.074 4.245 4.320 -0.002 0.000 0.201 35 K C 1.952 178.509 176.600 -0.071 0.000 1.048 35 K CA 1.626 57.883 56.287 -0.051 0.000 0.956 35 K CB -0.968 31.505 32.500 -0.045 0.000 0.746 35 K HN 0.400 nan 8.250 nan 0.000 0.461 36 T N -2.554 111.936 114.554 -0.105 0.000 2.983 36 T HA 0.081 4.430 4.350 -0.002 0.000 0.250 36 T C 1.850 176.439 174.700 -0.185 0.000 1.037 36 T CA 0.291 62.310 62.100 -0.135 0.000 1.142 36 T CB 0.180 68.956 68.868 -0.154 0.000 0.876 36 T HN 0.293 nan 8.240 nan 0.000 0.455 37 R N 1.537 121.878 120.500 -0.265 0.000 2.397 37 R HA 0.484 4.823 4.340 -0.002 0.000 0.241 37 R C 1.225 177.461 176.300 -0.106 0.000 0.914 37 R CA 0.620 56.505 56.100 -0.358 0.000 1.071 37 R CB 0.437 30.083 30.300 -1.090 0.000 1.116 37 R HN 0.654 nan 8.270 nan 0.000 0.524 38 G N 0.952 109.723 108.800 -0.048 0.000 2.603 38 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.686 38 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.686 38 G C 0.201 175.138 174.900 0.062 0.000 1.286 38 G CA -0.075 45.039 45.100 0.023 0.000 0.871 38 G HN 0.146 nan 8.290 nan 0.000 0.568 39 E N -0.363 119.870 120.200 0.055 0.000 2.086 39 E HA 0.190 4.538 4.350 -0.002 0.000 0.190 39 E C 2.815 179.453 176.600 0.063 0.000 0.975 39 E CA 1.442 57.871 56.400 0.048 0.000 0.813 39 E CB -0.206 29.512 29.700 0.031 0.000 0.768 39 E HN 1.000 nan 8.360 nan 0.000 0.457 40 A N 0.693 123.560 122.820 0.079 0.000 1.908 40 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 40 A C 1.959 179.591 177.584 0.079 0.000 1.181 40 A CA 1.246 53.326 52.037 0.071 0.000 0.627 40 A CB -0.858 18.185 19.000 0.072 0.000 0.818 40 A HN 0.468 nan 8.150 nan 0.000 0.445 41 F N 0.759 120.702 119.950 -0.011 0.000 2.051 41 F HA -0.088 4.438 4.527 -0.002 0.000 0.296 41 F C 2.655 178.438 175.800 -0.028 0.000 1.122 41 F CA 1.310 59.304 58.000 -0.010 0.000 1.201 41 F CB -0.647 38.347 39.000 -0.010 0.000 0.978 41 F HN 0.259 nan 8.300 nan 0.000 0.472 42 A N 0.112 123.105 122.820 0.289 0.000 1.892 42 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 42 A C 2.280 179.843 177.584 -0.033 0.000 1.188 42 A CA 2.168 54.289 52.037 0.140 0.000 0.631 42 A CB -0.825 18.213 19.000 0.062 0.000 0.822 42 A HN 0.462 nan 8.150 nan 0.000 0.447 43 K N -0.685 119.635 120.400 -0.135 0.000 2.097 43 K HA -0.040 4.279 4.320 -0.002 0.000 0.206 43 K C 2.255 178.590 176.600 -0.441 0.000 1.049 43 K CA 1.000 57.016 56.287 -0.452 0.000 0.933 43 K CB -0.277 31.998 32.500 -0.375 0.000 0.717 43 K HN 0.472 nan 8.250 nan 0.000 0.442 44 A N 0.849 123.571 122.820 -0.164 0.000 1.969 44 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 44 A C 2.141 179.693 177.584 -0.054 0.000 1.169 44 A CA 1.577 53.569 52.037 -0.074 0.000 0.635 44 A CB -0.261 18.658 19.000 -0.136 0.000 0.810 44 A HN 0.152 nan 8.150 nan 0.000 0.445 45 S N -0.012 115.647 115.700 -0.068 0.000 2.357 45 S HA -0.035 4.433 4.470 -0.002 0.000 0.221 45 S C 1.810 176.516 174.600 0.177 0.000 1.031 45 S CA 1.308 59.547 58.200 0.064 0.000 0.982 45 S CB -0.438 62.845 63.200 0.138 0.000 0.853 45 S HN 0.546 nan 8.310 nan 0.000 0.458 46 I N 0.280 120.938 120.570 0.147 0.000 2.252 46 I HA -0.205 3.963 4.170 -0.002 0.000 0.245 46 I C 2.069 178.314 176.117 0.214 0.000 1.102 46 I CA 1.450 62.869 61.300 0.199 0.000 1.385 46 I CB -0.439 37.610 38.000 0.082 0.000 1.064 46 I HN 0.334 nan 8.210 nan 0.000 0.414 47 Y N 0.695 121.059 120.300 0.105 0.000 2.200 47 Y HA -0.140 4.408 4.550 -0.002 0.000 0.290 47 Y C 2.757 178.670 175.900 0.022 0.000 1.137 47 Y CA 0.486 58.619 58.100 0.056 0.000 1.163 47 Y CB -0.604 37.882 38.460 0.045 0.000 0.988 47 Y HN 0.178 nan 8.280 nan 0.000 0.518 48 G N -0.023 108.888 108.800 0.185 0.000 2.442 48 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.219 48 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.219 48 G C 1.485 176.408 174.900 0.040 0.000 1.141 48 G CA 0.756 45.908 45.100 0.087 0.000 0.763 48 G HN 0.452 nan 8.290 nan 0.000 0.554 49 F N 0.971 120.840 119.950 -0.135 0.000 2.102 49 F HA -0.019 4.507 4.527 -0.001 0.000 0.298 49 F C 2.488 178.162 175.800 -0.211 0.000 1.105 49 F CA 1.224 59.034 58.000 -0.317 0.000 1.239 49 F CB -0.062 38.461 39.000 -0.795 0.000 0.991 49 F HN 0.044 nan 8.300 nan 0.000 0.474 50 L N 0.143 121.290 121.223 -0.126 0.000 2.046 50 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 50 L C 2.470 179.231 176.870 -0.183 0.000 1.077 50 L CA 1.929 56.670 54.840 -0.166 0.000 0.747 50 L CB -0.814 41.267 42.059 0.038 0.000 0.896 50 L HN 0.267 nan 8.230 nan 0.000 0.432 51 E N 0.181 120.319 120.200 -0.105 0.000 2.150 51 E HA -0.160 4.188 4.350 -0.002 0.000 0.193 51 E C 2.159 178.679 176.600 -0.132 0.000 0.985 51 E CA 0.942 57.285 56.400 -0.095 0.000 0.814 51 E CB -0.060 29.612 29.700 -0.047 0.000 0.752 51 E HN 0.453 nan 8.360 nan 0.000 0.466 52 G N 1.166 109.855 108.800 -0.184 0.000 2.422 52 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 52 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 52 G C 1.528 176.289 174.900 -0.231 0.000 1.146 52 G CA 0.826 45.810 45.100 -0.192 0.000 0.769 52 G HN 0.225 nan 8.290 nan 0.000 0.547 53 I N 0.266 120.631 120.570 -0.342 0.000 2.162 53 I HA -0.058 4.111 4.170 -0.002 0.000 0.238 53 I C 2.664 178.673 176.117 -0.180 0.000 1.076 53 I CA 0.570 61.691 61.300 -0.298 0.000 1.353 53 I CB -0.393 37.368 38.000 -0.398 0.000 1.063 53 I HN 0.061 nan 8.210 nan 0.000 0.408 54 L N 0.432 121.556 121.223 -0.165 0.000 2.129 54 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 54 L C 2.577 179.399 176.870 -0.080 0.000 1.087 54 L CA 1.505 56.278 54.840 -0.112 0.000 0.757 54 L CB -1.069 40.931 42.059 -0.099 0.000 0.896 54 L HN 0.370 nan 8.230 nan 0.000 0.434 55 T N -1.986 112.518 114.554 -0.083 0.000 2.732 55 T HA -0.191 4.157 4.350 -0.002 0.000 0.261 55 T C 1.945 176.622 174.700 -0.038 0.000 1.040 55 T CA 1.930 63.997 62.100 -0.055 0.000 1.145 55 T CB -0.257 68.577 68.868 -0.056 0.000 0.866 55 T HN 0.376 nan 8.240 nan 0.000 0.427 56 T N 1.417 115.941 114.554 -0.050 0.000 2.951 56 T HA 0.092 4.440 4.350 -0.002 0.000 0.268 56 T C 1.982 176.687 174.700 0.008 0.000 1.073 56 T CA 0.505 62.590 62.100 -0.025 0.000 1.134 56 T CB -0.475 68.370 68.868 -0.038 0.000 0.884 56 T HN 0.201 nan 8.240 nan 0.000 0.479 57 L N 0.343 121.563 121.223 -0.006 0.000 1.994 57 L HA 0.056 4.394 4.340 -0.002 0.000 0.208 57 L C 1.946 178.890 176.870 0.123 0.000 1.071 57 L CA 1.214 56.079 54.840 0.043 0.000 0.745 57 L CB -0.446 41.575 42.059 -0.064 0.000 0.892 57 L HN 0.334 nan 8.230 nan 0.000 0.431 61 Y N -1.151 119.137 120.300 -0.021 0.000 2.562 61 Y HA 0.652 5.200 4.550 -0.002 0.000 0.345 61 Y C 1.347 177.236 175.900 -0.019 0.000 1.045 61 Y CA -0.492 57.596 58.100 -0.019 0.000 1.028 61 Y CB 2.449 40.896 38.460 -0.021 0.000 1.297 61 Y HN 0.078 nan 8.280 nan 0.000 0.463 62 S N 0.432 116.212 115.700 0.133 0.000 2.557 62 S HA 0.070 4.539 4.470 -0.002 0.000 0.223 62 S C 0.420 175.056 174.600 0.061 0.000 0.969 62 S CA -0.401 57.840 58.200 0.068 0.000 0.927 62 S CB -0.329 62.892 63.200 0.034 0.000 0.806 62 S HN 0.626 nan 8.310 nan 0.000 0.489 63 N N 1.945 120.695 118.700 0.083 0.000 2.294 63 N HA 0.061 4.800 4.740 -0.002 0.000 0.263 63 N C 1.385 176.904 175.510 0.014 0.000 1.281 63 N CA 0.789 53.862 53.050 0.037 0.000 0.846 63 N CB 0.696 39.188 38.487 0.010 0.000 1.061 63 N HN 0.632 nan 8.380 nan 0.000 0.478 64 E N 3.735 123.939 120.200 0.007 0.000 2.153 64 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 64 E C 2.140 178.736 176.600 -0.008 0.000 0.988 64 E CA 2.073 58.473 56.400 0.001 0.000 0.811 64 E CB -0.770 28.930 29.700 0.000 0.000 0.746 64 E HN 0.799 nan 8.360 nan 0.000 0.466 65 K N 0.688 121.080 120.400 -0.013 0.000 2.063 65 K HA -0.005 4.313 4.320 -0.002 0.000 0.208 65 K C 2.306 178.887 176.600 -0.032 0.000 1.048 65 K CA 1.451 57.724 56.287 -0.022 0.000 0.928 65 K CB -0.885 31.595 32.500 -0.033 0.000 0.713 65 K HN 0.569 nan 8.250 nan 0.000 0.442 66 I N 1.114 121.662 120.570 -0.038 0.000 2.127 66 I HA -0.275 3.893 4.170 -0.002 0.000 0.241 66 I C 3.260 179.357 176.117 -0.034 0.000 1.075 66 I CA 2.023 63.296 61.300 -0.045 0.000 1.334 66 I CB -0.734 37.243 38.000 -0.040 0.000 1.040 66 I HN 0.629 nan 8.210 nan 0.000 0.405 67 E N 0.342 120.530 120.200 -0.021 0.000 2.058 67 E HA -0.314 4.035 4.350 -0.002 0.000 0.194 67 E C 2.224 178.810 176.600 -0.023 0.000 0.997 67 E CA 2.207 58.595 56.400 -0.019 0.000 0.801 67 E CB -1.471 28.222 29.700 -0.012 0.000 0.746 67 E HN 0.568 nan 8.360 nan 0.000 0.450 68 T N -0.582 113.960 114.554 -0.020 0.000 2.737 68 T HA -0.095 4.253 4.350 -0.002 0.000 0.265 68 T C 2.014 176.701 174.700 -0.021 0.000 1.038 68 T CA 1.453 63.542 62.100 -0.018 0.000 1.144 68 T CB -0.362 68.500 68.868 -0.010 0.000 0.866 68 T HN 0.231 nan 8.240 nan 0.000 0.434 69 L N 0.716 121.925 121.223 -0.023 0.000 2.187 69 L HA 0.118 4.457 4.340 -0.002 0.000 0.213 69 L C 2.179 179.019 176.870 -0.050 0.000 1.100 69 L CA 1.267 56.087 54.840 -0.032 0.000 0.765 69 L CB -0.978 41.050 42.059 -0.052 0.000 0.904 69 L HN 0.352 nan 8.230 nan 0.000 0.437 70 L N -0.063 121.131 121.223 -0.048 0.000 2.049 70 L HA -0.071 4.268 4.340 -0.002 0.000 0.203 70 L C 2.584 179.422 176.870 -0.053 0.000 1.074 70 L CA 2.209 57.017 54.840 -0.054 0.000 0.749 70 L CB -1.507 40.524 42.059 -0.045 0.000 0.907 70 L HN 0.422 nan 8.230 nan 0.000 0.439 71 N N -0.670 118.004 118.700 -0.043 0.000 2.205 71 N HA -0.225 4.514 4.740 -0.002 0.000 0.186 71 N C 1.759 177.236 175.510 -0.054 0.000 1.015 71 N CA 1.724 54.749 53.050 -0.042 0.000 0.862 71 N CB -0.697 37.771 38.487 -0.032 0.000 0.986 71 N HN 0.694 nan 8.380 nan 0.000 0.429 72 E N -0.335 119.827 120.200 -0.062 0.000 2.028 72 E HA -0.065 4.283 4.350 -0.002 0.000 0.191 72 E C 2.104 178.624 176.600 -0.133 0.000 0.988 72 E CA 1.131 57.480 56.400 -0.086 0.000 0.799 72 E CB -0.145 29.513 29.700 -0.070 0.000 0.755 72 E HN 0.404 nan 8.360 nan 0.000 0.447 73 V N 1.418 121.246 119.914 -0.144 0.000 2.490 73 V HA -0.296 3.823 4.120 -0.002 0.000 0.250 73 V C 2.582 178.565 176.094 -0.184 0.000 1.061 73 V CA 2.385 64.553 62.300 -0.220 0.000 1.064 73 V CB -0.639 31.101 31.823 -0.137 0.000 0.670 73 V HN 0.382 nan 8.190 nan 0.000 0.461 74 K N -0.820 119.518 120.400 -0.103 0.000 2.097 74 K HA -0.205 4.113 4.320 -0.002 0.000 0.205 74 K C 2.072 178.637 176.600 -0.058 0.000 1.050 74 K CA 2.064 58.313 56.287 -0.064 0.000 0.938 74 K CB -1.398 31.076 32.500 -0.043 0.000 0.718 74 K HN 0.578 nan 8.250 nan 0.000 0.442 75 T N 0.537 115.053 114.554 -0.063 0.000 2.674 75 T HA 0.017 4.366 4.350 -0.002 0.000 0.265 75 T C 2.409 177.088 174.700 -0.034 0.000 1.039 75 T CA 1.479 63.560 62.100 -0.032 0.000 1.150 75 T CB -0.563 68.299 68.868 -0.011 0.000 0.864 75 T HN 0.630 nan 8.240 nan 0.000 0.427 76 A N 1.899 124.654 122.820 -0.109 0.000 1.927 76 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 76 A C 2.388 179.946 177.584 -0.044 0.000 1.185 76 A CA 1.828 53.765 52.037 -0.168 0.000 0.639 76 A CB -0.555 18.033 19.000 -0.687 0.000 0.820 76 A HN 0.442 nan 8.150 nan 0.000 0.451 77 R N -0.740 119.735 120.500 -0.042 0.000 2.057 77 R HA -0.089 4.250 4.340 -0.002 0.000 0.229 77 R C 2.224 178.566 176.300 0.071 0.000 1.136 77 R CA 1.434 57.599 56.100 0.109 0.000 0.952 77 R CB -0.417 29.932 30.300 0.083 0.000 0.848 77 R HN 0.685 nan 8.270 nan 0.000 0.430 78 E N 0.409 120.626 120.200 0.029 0.000 2.114 78 E HA -0.286 4.062 4.350 -0.002 0.000 0.199 78 E C 1.930 178.548 176.600 0.030 0.000 1.008 78 E CA 1.650 58.064 56.400 0.023 0.000 0.810 78 E CB -0.043 29.663 29.700 0.009 0.000 0.739 78 E HN 0.225 nan 8.360 nan 0.000 0.456 79 E N 0.423 120.643 120.200 0.034 0.000 2.047 79 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 79 E C 2.046 178.679 176.600 0.053 0.000 0.987 79 E CA 1.892 58.312 56.400 0.034 0.000 0.799 79 E CB -0.399 29.314 29.700 0.023 0.000 0.752 79 E HN 0.079 nan 8.360 nan 0.000 0.449 80 T N 1.419 116.030 114.554 0.096 0.000 2.665 80 T HA -0.221 4.127 4.350 -0.002 0.000 0.268 80 T C 1.519 176.260 174.700 0.068 0.000 1.035 80 T CA 1.865 64.030 62.100 0.109 0.000 1.151 80 T CB -0.450 68.531 68.868 0.188 0.000 0.862 80 T HN 0.571 nan 8.240 nan 0.000 0.438 81 E N 1.416 121.651 120.200 0.058 0.000 2.347 81 E HA 0.173 4.521 4.350 -0.002 0.000 0.196 81 E C 0.870 177.487 176.600 0.028 0.000 1.008 81 E CA 0.219 56.640 56.400 0.034 0.000 0.852 81 E CB -0.104 29.610 29.700 0.023 0.000 0.783 81 E HN 0.421 nan 8.360 nan 0.000 0.505 82 A N 1.814 124.651 122.820 0.028 0.000 2.477 82 A HA 0.360 4.678 4.320 -0.002 0.000 0.246 82 A C -0.067 177.530 177.584 0.021 0.000 1.078 82 A CA -0.297 51.753 52.037 0.021 0.000 0.770 82 A CB 0.250 19.260 19.000 0.018 0.000 1.011 82 A HN 0.299 nan 8.150 nan 0.000 0.494 83 L N 2.622 123.856 121.223 0.018 0.000 2.360 83 L HA 0.269 4.608 4.340 -0.002 0.000 0.271 83 L C 1.215 178.093 176.870 0.014 0.000 1.057 83 L CA -0.597 54.254 54.840 0.018 0.000 0.803 83 L CB 1.385 43.455 42.059 0.018 0.000 1.207 83 L HN 0.807 nan 8.230 nan 0.000 0.445 84 L N 1.879 123.110 121.223 0.013 0.000 2.109 84 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 84 L C 1.453 178.328 176.870 0.009 0.000 1.086 84 L CA 1.183 56.029 54.840 0.010 0.000 0.760 84 L CB -0.408 41.657 42.059 0.009 0.000 0.910 84 L HN 0.942 nan 8.230 nan 0.000 0.437 85 R N 0.000 120.506 120.500 0.010 0.000 2.786 85 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 85 R CA 0.000 56.105 56.100 0.009 0.000 0.921 85 R CB 0.000 30.305 30.300 0.009 0.000 0.687 85 R HN 0.000 nan 8.270 nan 0.000 0.535