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 3c90_1_B DATA FIRST_RESID 7 DATA SEQUENCE VKTFEDLFAE LGDRARTRPA DSTTVAALDG GVHALGKKLL EEAGEVWLAA DATA SEQUENCE EHESNDALAE EISQLLYWTQ VLMISRGLSL DDVYRKL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.111 176.094 0.028 0.000 1.182 7 V CA 0.000 62.313 62.300 0.021 0.000 1.235 7 V CB 0.000 31.837 31.823 0.023 0.000 1.184 8 K N 2.266 122.683 120.400 0.029 0.000 2.368 8 K HA 0.521 4.841 4.320 -0.000 0.000 0.282 8 K C 0.342 176.976 176.600 0.057 0.000 1.035 8 K CA 0.157 56.465 56.287 0.036 0.000 0.973 8 K CB 1.092 33.606 32.500 0.024 0.000 0.957 8 K HN 1.017 nan 8.250 nan 0.000 0.474 9 T N 0.610 115.209 114.554 0.074 0.000 2.897 9 T HA 0.152 4.502 4.350 -0.000 0.000 0.278 9 T C 1.092 175.891 174.700 0.165 0.000 0.981 9 T CA -0.666 61.506 62.100 0.120 0.000 0.973 9 T CB 0.556 69.497 68.868 0.122 0.000 1.092 9 T HN 0.554 nan 8.240 nan 0.000 0.543 10 F N 1.402 121.397 119.950 0.074 0.000 2.095 10 F HA -0.060 4.466 4.527 -0.000 0.000 0.298 10 F C 2.274 178.154 175.800 0.132 0.000 1.104 10 F CA 1.939 60.000 58.000 0.102 0.000 1.232 10 F CB -0.290 38.775 39.000 0.108 0.000 0.987 10 F HN 0.668 nan 8.300 nan 0.000 0.475 11 E N 0.335 120.740 120.200 0.341 0.000 2.106 11 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 11 E C 1.861 178.558 176.600 0.161 0.000 0.984 11 E CA 1.388 57.941 56.400 0.256 0.000 0.806 11 E CB -0.524 29.324 29.700 0.247 0.000 0.750 11 E HN 0.394 nan 8.360 nan 0.000 0.458 12 D N 0.207 120.676 120.400 0.115 0.000 2.106 12 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 12 D C 1.926 178.246 176.300 0.034 0.000 0.997 12 D CA 0.791 54.831 54.000 0.067 0.000 0.834 12 D CB -0.429 40.403 40.800 0.054 0.000 0.956 12 D HN 0.084 nan 8.370 nan 0.000 0.448 13 L N -0.080 121.147 121.223 0.008 0.000 2.042 13 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 13 L C 2.174 179.009 176.870 -0.058 0.000 1.076 13 L CA 1.502 56.317 54.840 -0.042 0.000 0.749 13 L CB -0.790 41.217 42.059 -0.087 0.000 0.893 13 L HN 0.011 nan 8.230 nan 0.000 0.432 14 F N -0.158 119.662 119.950 -0.215 0.000 2.134 14 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 14 F C 2.324 178.053 175.800 -0.118 0.000 1.097 14 F CA 1.593 59.469 58.000 -0.208 0.000 1.264 14 F CB -0.351 38.524 39.000 -0.207 0.000 1.001 14 F HN 0.185 nan 8.300 nan 0.000 0.479 15 A N -0.118 122.717 122.820 0.025 0.000 1.883 15 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 15 A C 2.173 179.690 177.584 -0.111 0.000 1.186 15 A CA 1.999 54.013 52.037 -0.040 0.000 0.624 15 A CB -1.108 17.909 19.000 0.029 0.000 0.822 15 A HN 0.558 nan 8.150 nan 0.000 0.444 16 E N -0.199 119.950 120.200 -0.085 0.000 2.038 16 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 16 E C 1.992 178.512 176.600 -0.133 0.000 1.000 16 E CA 1.387 57.736 56.400 -0.085 0.000 0.803 16 E CB -0.238 29.430 29.700 -0.054 0.000 0.750 16 E HN 0.626 nan 8.360 nan 0.000 0.448 17 L N 0.034 121.140 121.223 -0.195 0.000 2.083 17 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 17 L C 2.644 179.333 176.870 -0.301 0.000 1.083 17 L CA 1.029 55.721 54.840 -0.248 0.000 0.752 17 L CB -0.798 41.068 42.059 -0.322 0.000 0.899 17 L HN 0.324 nan 8.230 nan 0.000 0.433 18 G N 0.129 108.684 108.800 -0.408 0.000 2.476 18 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 18 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 18 G C 1.118 175.902 174.900 -0.194 0.000 1.164 18 G CA 1.074 45.964 45.100 -0.351 0.000 0.768 18 G HN 0.311 nan 8.290 nan 0.000 0.560 19 D N 0.434 120.744 120.400 -0.149 0.000 2.123 19 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 19 D C 2.697 178.947 176.300 -0.084 0.000 0.992 19 D CA 0.665 54.608 54.000 -0.094 0.000 0.833 19 D CB -0.286 40.472 40.800 -0.071 0.000 0.954 19 D HN 0.283 nan 8.370 nan 0.000 0.455 20 R N 0.666 121.110 120.500 -0.092 0.000 2.083 20 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 20 R C 2.305 178.562 176.300 -0.071 0.000 1.137 20 R CA 1.358 57.414 56.100 -0.072 0.000 0.951 20 R CB -0.365 29.893 30.300 -0.071 0.000 0.851 20 R HN 0.125 nan 8.270 nan 0.000 0.434 21 A N 0.910 123.671 122.820 -0.100 0.000 1.933 21 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 21 A C 2.149 179.694 177.584 -0.065 0.000 1.175 21 A CA 1.242 53.227 52.037 -0.087 0.000 0.628 21 A CB -0.344 18.584 19.000 -0.120 0.000 0.814 21 A HN 0.200 nan 8.150 nan 0.000 0.444 22 R N -0.916 119.542 120.500 -0.070 0.000 2.062 22 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 22 R C 2.345 178.622 176.300 -0.038 0.000 1.125 22 R CA 1.834 57.903 56.100 -0.053 0.000 0.966 22 R CB -0.235 30.031 30.300 -0.056 0.000 0.861 22 R HN 0.679 nan 8.270 nan 0.000 0.433 23 T N -2.457 112.073 114.554 -0.039 0.000 3.057 23 T HA 0.130 4.480 4.350 -0.000 0.000 0.254 23 T C 0.321 175.007 174.700 -0.024 0.000 1.094 23 T CA -0.235 61.848 62.100 -0.028 0.000 1.088 23 T CB 0.024 68.876 68.868 -0.028 0.000 0.934 23 T HN 0.232 nan 8.240 nan 0.000 0.497 24 R N 1.266 121.750 120.500 -0.026 0.000 3.205 24 R HA -0.081 4.259 4.340 -0.000 0.000 0.249 24 R C -2.518 173.774 176.300 -0.014 0.000 0.937 24 R CA 0.103 56.192 56.100 -0.019 0.000 0.641 24 R CB -1.938 28.353 30.300 -0.014 0.000 1.114 24 R HN 0.460 nan 8.270 nan 0.000 0.451 25 P HA -0.034 nan 4.420 nan 0.000 0.264 25 P C 0.695 177.991 177.300 -0.007 0.000 1.193 25 P CA 0.670 63.762 63.100 -0.012 0.000 0.763 25 P CB 0.982 32.673 31.700 -0.015 0.000 0.810 26 A N 2.936 125.753 122.820 -0.004 0.000 2.019 26 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 26 A C 1.783 179.367 177.584 0.001 0.000 1.164 26 A CA 1.811 53.847 52.037 -0.001 0.000 0.644 26 A CB -0.955 18.044 19.000 -0.001 0.000 0.805 26 A HN 0.514 nan 8.150 nan 0.000 0.449 27 D N -0.876 119.523 120.400 -0.002 0.000 2.340 27 D HA 0.061 4.701 4.640 -0.000 0.000 0.220 27 D C 0.459 176.759 176.300 -0.000 0.000 1.039 27 D CA 0.406 54.406 54.000 -0.001 0.000 0.866 27 D CB -0.030 40.767 40.800 -0.005 0.000 0.913 27 D HN 0.224 nan 8.370 nan 0.000 0.523 28 S N -0.767 114.934 115.700 0.002 0.000 2.452 28 S HA 0.150 4.620 4.470 -0.000 0.000 0.284 28 S C 1.607 176.219 174.600 0.021 0.000 1.171 28 S CA -0.175 58.027 58.200 0.005 0.000 1.064 28 S CB 0.931 64.131 63.200 -0.000 0.000 0.967 28 S HN 0.310 nan 8.310 nan 0.000 0.484 29 T N 2.378 116.947 114.554 0.024 0.000 2.881 29 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 29 T C 1.724 176.480 174.700 0.094 0.000 1.068 29 T CA 1.840 63.973 62.100 0.054 0.000 1.131 29 T CB -0.841 68.052 68.868 0.041 0.000 0.871 29 T HN 0.611 nan 8.240 nan 0.000 0.479 30 T N 1.821 116.425 114.554 0.084 0.000 2.788 30 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 30 T C 2.091 176.823 174.700 0.052 0.000 1.044 30 T CA 1.233 63.386 62.100 0.088 0.000 1.139 30 T CB -0.572 68.323 68.868 0.045 0.000 0.867 30 T HN 0.301 nan 8.240 nan 0.000 0.454 31 V N 1.634 121.569 119.914 0.034 0.000 2.358 31 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 31 V C 2.889 179.008 176.094 0.042 0.000 1.047 31 V CA 1.620 63.933 62.300 0.022 0.000 1.035 31 V CB -1.223 30.606 31.823 0.010 0.000 0.658 31 V HN 0.525 nan 8.190 nan 0.000 0.452 32 A N 0.153 123.008 122.820 0.059 0.000 1.883 32 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 32 A C 2.465 180.109 177.584 0.100 0.000 1.186 32 A CA 2.261 54.340 52.037 0.071 0.000 0.624 32 A CB -0.921 18.124 19.000 0.075 0.000 0.822 32 A HN 0.575 nan 8.150 nan 0.000 0.444 33 A N -0.176 122.736 122.820 0.153 0.000 1.873 33 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 33 A C 2.202 179.875 177.584 0.148 0.000 1.193 33 A CA 1.743 53.916 52.037 0.227 0.000 0.629 33 A CB -0.782 18.455 19.000 0.395 0.000 0.826 33 A HN 0.495 nan 8.150 nan 0.000 0.447 34 L N -0.608 120.671 121.223 0.094 0.000 2.042 34 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 34 L C 2.153 179.050 176.870 0.045 0.000 1.076 34 L CA 1.592 56.463 54.840 0.051 0.000 0.749 34 L CB -0.718 41.347 42.059 0.011 0.000 0.893 34 L HN 0.303 nan 8.230 nan 0.000 0.432 35 D N 0.082 120.509 120.400 0.044 0.000 2.178 35 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 35 D C 2.160 178.485 176.300 0.042 0.000 0.980 35 D CA 1.384 55.406 54.000 0.036 0.000 0.842 35 D CB -0.392 40.428 40.800 0.033 0.000 0.948 35 D HN 0.350 nan 8.370 nan 0.000 0.472 36 G N -0.169 108.665 108.800 0.057 0.000 2.462 36 G HA2 0.107 4.067 3.960 -0.000 0.000 0.220 36 G HA3 0.107 4.067 3.960 -0.000 0.000 0.220 36 G C 0.947 175.880 174.900 0.055 0.000 1.121 36 G CA 1.003 46.136 45.100 0.056 0.000 0.758 36 G HN 0.654 nan 8.290 nan 0.000 0.559 37 G N -1.613 107.220 108.800 0.055 0.000 2.828 37 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.463 37 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.463 37 G C 0.753 175.688 174.900 0.058 0.000 1.394 37 G CA -0.202 44.929 45.100 0.052 0.000 0.862 37 G HN 0.674 nan 8.290 nan 0.000 0.540 38 V N 0.375 120.325 119.914 0.061 0.000 2.427 38 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 38 V C 2.405 178.533 176.094 0.056 0.000 1.051 38 V CA 2.735 65.067 62.300 0.055 0.000 1.048 38 V CB -0.777 31.078 31.823 0.053 0.000 0.666 38 V HN 0.819 nan 8.190 nan 0.000 0.456 39 H N 0.595 119.663 119.070 -0.004 0.000 2.319 39 H HA -0.175 4.380 4.556 -0.000 0.000 0.299 39 H C 2.261 177.572 175.328 -0.029 0.000 1.092 39 H CA 1.963 58.003 56.048 -0.013 0.000 1.302 39 H CB 0.109 29.865 29.762 -0.010 0.000 1.373 39 H HN 0.405 nan 8.280 nan 0.000 0.497 40 A N 1.139 123.959 122.820 0.001 0.000 1.933 40 A HA -0.086 4.233 4.320 -0.000 0.000 0.218 40 A C 2.821 180.316 177.584 -0.149 0.000 1.175 40 A CA 1.073 53.065 52.037 -0.074 0.000 0.628 40 A CB -0.710 18.289 19.000 -0.002 0.000 0.814 40 A HN 0.414 nan 8.150 nan 0.000 0.444 41 L N -0.948 120.224 121.223 -0.084 0.000 2.072 41 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 41 L C 2.872 179.669 176.870 -0.121 0.000 1.079 41 L CA 1.052 55.844 54.840 -0.079 0.000 0.752 41 L CB -0.898 41.184 42.059 0.039 0.000 0.906 41 L HN 0.488 nan 8.230 nan 0.000 0.436 42 G N 0.012 108.748 108.800 -0.107 0.000 2.440 42 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 42 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 42 G C 1.682 176.478 174.900 -0.173 0.000 1.154 42 G CA 0.965 45.997 45.100 -0.115 0.000 0.767 42 G HN 0.254 nan 8.290 nan 0.000 0.552 43 K N 0.099 120.349 120.400 -0.251 0.000 2.026 43 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 43 K C 2.472 178.924 176.600 -0.246 0.000 1.048 43 K CA 1.523 57.661 56.287 -0.247 0.000 0.929 43 K CB -0.108 32.224 32.500 -0.280 0.000 0.713 43 K HN 0.164 nan 8.250 nan 0.000 0.439 44 K N 0.506 120.691 120.400 -0.357 0.000 2.057 44 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 44 K C 1.899 178.211 176.600 -0.481 0.000 1.049 44 K CA 0.983 56.926 56.287 -0.572 0.000 0.931 44 K CB -0.298 31.552 32.500 -1.084 0.000 0.714 44 K HN 0.094 nan 8.250 nan 0.000 0.440 45 L N 0.378 121.424 121.223 -0.296 0.000 2.017 45 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 45 L C 1.976 178.823 176.870 -0.037 0.000 1.073 45 L CA 1.438 56.233 54.840 -0.076 0.000 0.745 45 L CB -0.698 41.374 42.059 0.021 0.000 0.894 45 L HN 0.266 nan 8.230 nan 0.000 0.432 46 L N -0.314 120.872 121.223 -0.062 0.000 2.012 46 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 46 L C 2.374 179.237 176.870 -0.011 0.000 1.073 46 L CA 1.865 56.691 54.840 -0.024 0.000 0.748 46 L CB -0.679 41.358 42.059 -0.038 0.000 0.891 46 L HN 0.382 nan 8.230 nan 0.000 0.431 47 E N -0.770 119.395 120.200 -0.057 0.000 2.085 47 E HA -0.296 4.053 4.350 -0.000 0.000 0.194 47 E C 2.087 178.693 176.600 0.010 0.000 0.994 47 E CA 1.427 57.805 56.400 -0.036 0.000 0.801 47 E CB -0.092 29.556 29.700 -0.088 0.000 0.743 47 E HN 0.480 nan 8.360 nan 0.000 0.453 48 E N 0.530 120.733 120.200 0.006 0.000 2.150 48 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 48 E C 1.759 178.431 176.600 0.120 0.000 0.985 48 E CA 1.172 57.629 56.400 0.094 0.000 0.814 48 E CB -0.201 29.610 29.700 0.184 0.000 0.752 48 E HN 0.253 nan 8.360 nan 0.000 0.466 49 A N 0.199 123.081 122.820 0.104 0.000 1.908 49 A HA -0.081 4.238 4.320 -0.000 0.000 0.218 49 A C 2.456 180.144 177.584 0.173 0.000 1.181 49 A CA 1.842 53.950 52.037 0.118 0.000 0.627 49 A CB -1.349 17.702 19.000 0.085 0.000 0.818 49 A HN 0.409 nan 8.150 nan 0.000 0.445 50 G N -0.419 108.479 108.800 0.163 0.000 2.446 50 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 50 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 50 G C 1.428 176.433 174.900 0.175 0.000 1.168 50 G CA 0.957 46.175 45.100 0.197 0.000 0.771 50 G HN 0.650 nan 8.290 nan 0.000 0.551 51 E N 0.083 120.360 120.200 0.129 0.000 2.110 51 E HA -0.083 4.266 4.350 -0.000 0.000 0.193 51 E C 2.756 179.443 176.600 0.146 0.000 0.988 51 E CA 0.912 57.381 56.400 0.115 0.000 0.804 51 E CB -0.181 29.577 29.700 0.097 0.000 0.745 51 E HN 0.326 nan 8.360 nan 0.000 0.458 52 V N 0.836 120.849 119.914 0.165 0.000 2.343 52 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 52 V C 1.969 178.203 176.094 0.233 0.000 1.051 52 V CA 1.635 64.035 62.300 0.166 0.000 1.036 52 V CB -0.540 31.367 31.823 0.140 0.000 0.654 52 V HN 0.443 nan 8.190 nan 0.000 0.451 53 W N 0.542 121.867 121.300 0.042 0.000 2.358 53 W HA -0.124 4.536 4.660 -0.000 0.000 0.303 53 W C 2.164 178.710 176.519 0.045 0.000 1.208 53 W CA 1.384 58.749 57.345 0.033 0.000 1.274 53 W CB -0.792 28.687 29.460 0.031 0.000 1.138 53 W HN 0.187 nan 8.180 nan 0.000 0.515 54 L N 0.540 121.875 121.223 0.186 0.000 2.012 54 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 54 L C 2.707 179.669 176.870 0.154 0.000 1.073 54 L CA 1.848 56.751 54.840 0.104 0.000 0.748 54 L CB -1.267 40.832 42.059 0.066 0.000 0.891 54 L HN -0.022 nan 8.230 nan 0.000 0.431 55 A N -0.350 122.554 122.820 0.139 0.000 1.933 55 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 55 A C 2.474 180.118 177.584 0.100 0.000 1.175 55 A CA 1.592 53.698 52.037 0.115 0.000 0.628 55 A CB -0.681 18.380 19.000 0.101 0.000 0.814 55 A HN 0.424 nan 8.150 nan 0.000 0.444 56 A N -0.456 122.441 122.820 0.129 0.000 1.972 56 A HA -0.125 4.194 4.320 -0.000 0.000 0.219 56 A C 1.934 179.542 177.584 0.041 0.000 1.169 56 A CA 1.546 53.647 52.037 0.107 0.000 0.635 56 A CB -0.287 18.811 19.000 0.164 0.000 0.810 56 A HN 0.553 nan 8.150 nan 0.000 0.446 57 E N -1.620 118.565 120.200 -0.026 0.000 2.250 57 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 57 E C 0.841 177.102 176.600 -0.566 0.000 0.986 57 E CA 1.047 57.246 56.400 -0.334 0.000 0.849 57 E CB -0.019 29.362 29.700 -0.533 0.000 0.797 57 E HN 0.906 nan 8.360 nan 0.000 0.482 58 H N -0.943 118.145 119.070 0.030 0.000 3.622 58 H HA 0.249 4.805 4.556 -0.000 0.000 0.259 58 H C 0.095 175.433 175.328 0.018 0.000 1.145 58 H CA -0.166 55.890 56.048 0.013 0.000 1.178 58 H CB 1.184 30.942 29.762 -0.006 0.000 1.542 58 H HN -0.090 nan 8.280 nan 0.000 0.586 59 E N 0.970 121.233 120.200 0.106 0.000 2.299 59 E HA 0.347 4.697 4.350 -0.000 0.000 0.260 59 E C -0.206 176.426 176.600 0.052 0.000 0.944 59 E CA -0.679 55.768 56.400 0.079 0.000 0.815 59 E CB 2.075 31.822 29.700 0.078 0.000 1.252 59 E HN 0.173 nan 8.360 nan 0.000 0.418 60 S N 0.664 116.390 115.700 0.044 0.000 2.580 60 S HA 0.006 4.476 4.470 -0.000 0.000 0.266 60 S C 0.842 175.462 174.600 0.034 0.000 1.354 60 S CA -0.329 57.891 58.200 0.034 0.000 1.008 60 S CB 0.467 63.684 63.200 0.029 0.000 0.898 60 S HN 0.442 nan 8.310 nan 0.000 0.555 61 N N 1.295 120.012 118.700 0.028 0.000 2.137 61 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 61 N C 1.276 176.804 175.510 0.030 0.000 1.017 61 N CA 1.772 54.839 53.050 0.028 0.000 0.859 61 N CB -0.741 37.759 38.487 0.022 0.000 1.002 61 N HN 0.885 nan 8.380 nan 0.000 0.428 62 D N -0.239 120.177 120.400 0.028 0.000 2.097 62 D HA 0.007 4.647 4.640 -0.000 0.000 0.197 62 D C 1.783 178.102 176.300 0.032 0.000 0.984 62 D CA 1.347 55.363 54.000 0.027 0.000 0.826 62 D CB -0.142 40.671 40.800 0.022 0.000 0.973 62 D HN 0.251 nan 8.370 nan 0.000 0.460 63 A N 0.052 122.893 122.820 0.035 0.000 1.902 63 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 63 A C 2.135 179.750 177.584 0.052 0.000 1.181 63 A CA 1.359 53.422 52.037 0.042 0.000 0.623 63 A CB -0.921 18.107 19.000 0.045 0.000 0.818 63 A HN 0.398 nan 8.150 nan 0.000 0.443 64 L N -0.266 120.989 121.223 0.053 0.000 2.046 64 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 64 L C 2.631 179.537 176.870 0.060 0.000 1.077 64 L CA 2.162 57.039 54.840 0.062 0.000 0.747 64 L CB -0.811 41.282 42.059 0.057 0.000 0.896 64 L HN 0.336 nan 8.230 nan 0.000 0.432 65 A N -0.686 122.163 122.820 0.049 0.000 1.902 65 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 65 A C 2.233 179.848 177.584 0.051 0.000 1.181 65 A CA 1.667 53.733 52.037 0.048 0.000 0.623 65 A CB -0.723 18.300 19.000 0.038 0.000 0.818 65 A HN 0.557 nan 8.150 nan 0.000 0.443 66 E N 0.393 120.620 120.200 0.045 0.000 2.058 66 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 66 E C 1.856 178.491 176.600 0.058 0.000 0.997 66 E CA 1.824 58.249 56.400 0.041 0.000 0.801 66 E CB -0.227 29.493 29.700 0.033 0.000 0.746 66 E HN 0.540 nan 8.360 nan 0.000 0.450 67 E N 0.195 120.439 120.200 0.074 0.000 2.072 67 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 67 E C 2.403 179.073 176.600 0.117 0.000 0.985 67 E CA 0.957 57.417 56.400 0.100 0.000 0.801 67 E CB -0.341 29.421 29.700 0.104 0.000 0.750 67 E HN 0.439 nan 8.360 nan 0.000 0.452 68 I N 1.741 122.372 120.570 0.102 0.000 2.226 68 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 68 I C 2.575 178.765 176.117 0.122 0.000 1.100 68 I CA 1.440 62.806 61.300 0.111 0.000 1.374 68 I CB -0.379 37.675 38.000 0.090 0.000 1.057 68 I HN 0.082 nan 8.210 nan 0.000 0.413 69 S N 0.411 116.169 115.700 0.096 0.000 2.383 69 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 69 S C 1.908 176.563 174.600 0.090 0.000 1.030 69 S CA 1.179 59.429 58.200 0.085 0.000 1.002 69 S CB -0.526 62.700 63.200 0.043 0.000 0.829 69 S HN 0.516 nan 8.310 nan 0.000 0.467 70 Q N 0.285 120.143 119.800 0.097 0.000 2.079 70 Q HA 0.038 4.377 4.340 -0.000 0.000 0.200 70 Q C 2.274 178.444 176.000 0.284 0.000 0.974 70 Q CA 1.330 57.209 55.803 0.127 0.000 0.840 70 Q CB -0.399 28.447 28.738 0.181 0.000 0.898 70 Q HN 0.507 nan 8.270 nan 0.000 0.430 71 L N 0.783 122.173 121.223 0.280 0.000 2.012 71 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 71 L C 1.947 178.982 176.870 0.274 0.000 1.073 71 L CA 1.665 56.686 54.840 0.302 0.000 0.748 71 L CB -0.400 41.785 42.059 0.209 0.000 0.891 71 L HN 0.201 nan 8.230 nan 0.000 0.431 72 L N -2.094 119.265 121.223 0.227 0.000 2.056 72 L HA -0.245 4.095 4.340 -0.000 0.000 0.207 72 L C 2.486 179.432 176.870 0.127 0.000 1.078 72 L CA 1.560 56.539 54.840 0.233 0.000 0.749 72 L CB -0.885 41.338 42.059 0.274 0.000 0.901 72 L HN 0.366 nan 8.230 nan 0.000 0.433 73 Y N 0.027 120.289 120.300 -0.064 0.000 2.053 73 Y HA -0.327 4.223 4.550 -0.000 0.000 0.277 73 Y C 2.263 178.043 175.900 -0.201 0.000 1.159 73 Y CA 1.839 59.797 58.100 -0.237 0.000 1.125 73 Y CB -0.602 37.599 38.460 -0.431 0.000 0.969 73 Y HN 0.042 nan 8.280 nan 0.000 0.492 74 W N 0.089 121.437 121.300 0.080 0.000 2.374 74 W HA -0.166 4.493 4.660 -0.000 0.000 0.288 74 W C 2.512 179.005 176.519 -0.044 0.000 1.218 74 W CA 1.463 58.797 57.345 -0.019 0.000 1.245 74 W CB -0.624 28.901 29.460 0.108 0.000 1.126 74 W HN -0.019 nan 8.180 nan 0.000 0.545 75 T N 0.086 114.773 114.554 0.222 0.000 2.708 75 T HA -0.253 4.097 4.350 -0.000 0.000 0.266 75 T C 1.612 176.380 174.700 0.114 0.000 1.037 75 T CA 1.574 63.776 62.100 0.171 0.000 1.146 75 T CB -0.361 68.631 68.868 0.207 0.000 0.865 75 T HN 0.256 nan 8.240 nan 0.000 0.435 76 Q N 0.162 119.981 119.800 0.033 0.000 2.119 76 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 76 Q C 2.586 178.571 176.000 -0.025 0.000 0.972 76 Q CA 1.003 56.837 55.803 0.051 0.000 0.847 76 Q CB -0.296 28.407 28.738 -0.059 0.000 0.903 76 Q HN 0.352 nan 8.270 nan 0.000 0.433 77 V N 1.124 120.920 119.914 -0.195 0.000 2.407 77 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 77 V C 2.163 178.246 176.094 -0.019 0.000 1.055 77 V CA 1.374 63.560 62.300 -0.190 0.000 1.049 77 V CB -0.492 31.157 31.823 -0.290 0.000 0.662 77 V HN 0.311 nan 8.190 nan 0.000 0.455 78 L N -0.541 120.715 121.223 0.054 0.000 2.056 78 L HA -0.140 4.199 4.340 -0.000 0.000 0.207 78 L C 2.291 179.203 176.870 0.070 0.000 1.078 78 L CA 1.950 56.833 54.840 0.072 0.000 0.749 78 L CB -0.516 41.597 42.059 0.090 0.000 0.901 78 L HN 0.215 nan 8.230 nan 0.000 0.433 79 M N -0.967 118.695 119.600 0.105 0.000 2.082 79 M HA -0.278 4.202 4.480 -0.000 0.000 0.258 79 M C 2.242 178.622 176.300 0.134 0.000 1.069 79 M CA 2.193 57.581 55.300 0.147 0.000 1.102 79 M CB -0.479 32.275 32.600 0.257 0.000 1.336 79 M HN 0.268 nan 8.290 nan 0.000 0.404 80 I N -0.904 119.713 120.570 0.079 0.000 2.226 80 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 80 I C 2.714 178.821 176.117 -0.017 0.000 1.100 80 I CA 1.206 62.484 61.300 -0.036 0.000 1.374 80 I CB -0.426 37.452 38.000 -0.204 0.000 1.057 80 I HN 0.296 nan 8.210 nan 0.000 0.413 81 S N 0.536 116.234 115.700 -0.004 0.000 2.374 81 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 81 S C 2.068 176.679 174.600 0.018 0.000 1.037 81 S CA 1.436 59.641 58.200 0.008 0.000 1.024 81 S CB -0.112 63.103 63.200 0.025 0.000 0.861 81 S HN 0.273 nan 8.310 nan 0.000 0.456 82 R N 0.020 120.538 120.500 0.031 0.000 2.317 82 R HA 0.185 4.525 4.340 -0.000 0.000 0.208 82 R C 1.401 177.720 176.300 0.031 0.000 0.914 82 R CA 0.685 56.804 56.100 0.031 0.000 1.060 82 R CB -0.426 29.895 30.300 0.035 0.000 1.015 82 R HN 0.561 nan 8.270 nan 0.000 0.498 83 G N 1.628 110.450 108.800 0.035 0.000 2.176 83 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 83 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 83 G C 0.025 174.958 174.900 0.055 0.000 1.024 83 G CA -0.016 45.106 45.100 0.038 0.000 0.755 83 G HN 0.210 nan 8.290 nan 0.000 0.507 84 L N 1.274 122.543 121.223 0.077 0.000 2.350 84 L HA 0.567 4.906 4.340 -0.000 0.000 0.275 84 L C 1.280 178.220 176.870 0.117 0.000 1.099 84 L CA -0.108 54.771 54.840 0.065 0.000 0.808 84 L CB 1.406 43.489 42.059 0.040 0.000 1.149 84 L HN 0.435 nan 8.230 nan 0.000 0.442 85 S N 2.198 117.916 115.700 0.029 0.000 2.730 85 S HA 0.431 4.900 4.470 -0.000 0.000 0.284 85 S C 1.068 175.490 174.600 -0.297 0.000 1.153 85 S CA -0.915 57.277 58.200 -0.012 0.000 0.995 85 S CB 1.267 64.463 63.200 -0.006 0.000 1.058 85 S HN 0.561 nan 8.310 nan 0.000 0.552 86 L N 0.312 121.231 121.223 -0.505 0.000 2.012 86 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 86 L C 2.554 179.040 176.870 -0.641 0.000 1.073 86 L CA 2.150 56.495 54.840 -0.824 0.000 0.748 86 L CB -0.777 40.827 42.059 -0.758 0.000 0.891 86 L HN 0.867 nan 8.230 nan 0.000 0.431 87 D N -0.122 120.108 120.400 -0.284 0.000 2.149 87 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 87 D C 1.710 177.956 176.300 -0.090 0.000 0.990 87 D CA 1.280 55.213 54.000 -0.111 0.000 0.839 87 D CB 0.082 40.863 40.800 -0.032 0.000 0.948 87 D HN 0.216 nan 8.370 nan 0.000 0.460 88 D N -0.532 119.804 120.400 -0.106 0.000 2.158 88 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 88 D C 2.135 178.397 176.300 -0.064 0.000 0.995 88 D CA 0.823 54.784 54.000 -0.065 0.000 0.846 88 D CB -0.126 40.642 40.800 -0.053 0.000 0.941 88 D HN 0.219 nan 8.370 nan 0.000 0.456 89 V N 0.134 119.970 119.914 -0.129 0.000 2.426 89 V HA -0.164 3.956 4.120 -0.000 0.000 0.242 89 V C 2.081 178.204 176.094 0.048 0.000 1.036 89 V CA 0.839 63.096 62.300 -0.073 0.000 1.044 89 V CB -0.510 31.235 31.823 -0.131 0.000 0.688 89 V HN 0.088 nan 8.190 nan 0.000 0.462 90 Y N 1.297 121.548 120.300 -0.082 0.000 2.274 90 Y HA -0.116 4.433 4.550 -0.000 0.000 0.290 90 Y C 2.625 178.489 175.900 -0.061 0.000 1.145 90 Y CA 1.122 59.170 58.100 -0.086 0.000 1.203 90 Y CB -0.827 37.580 38.460 -0.089 0.000 0.984 90 Y HN 0.236 nan 8.280 nan 0.000 0.533 91 R N 1.353 121.920 120.500 0.113 0.000 2.293 91 R HA -0.123 4.216 4.340 -0.000 0.000 0.219 91 R C 0.959 177.277 176.300 0.030 0.000 1.091 91 R CA 1.025 57.157 56.100 0.053 0.000 1.004 91 R CB -0.154 30.164 30.300 0.031 0.000 0.865 91 R HN 0.188 nan 8.270 nan 0.000 0.469 92 K N 0.550 120.970 120.400 0.034 0.000 2.400 92 K HA 0.182 4.502 4.320 -0.000 0.000 0.194 92 K C 0.827 177.431 176.600 0.006 0.000 1.033 92 K CA 0.208 56.504 56.287 0.016 0.000 1.021 92 K CB 0.247 32.755 32.500 0.013 0.000 0.808 92 K HN 0.194 nan 8.250 nan 0.000 0.505 93 L N 0.000 121.228 121.223 0.008 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 93 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502