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 3n7y_1_A DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIE 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.239 176.300 -0.102 0.000 1.140 55 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 55 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 56 K N 2.166 122.476 120.400 -0.150 0.000 2.464 56 K HA 0.638 4.958 4.320 0.000 0.000 0.253 56 K C -2.515 173.906 176.600 -0.298 0.000 0.933 56 K CA -1.449 54.735 56.287 -0.172 0.000 0.801 56 K CB 1.991 34.417 32.500 -0.122 0.000 1.271 56 K HN 0.010 nan 8.250 nan 0.000 0.430 57 P HA 0.068 nan 4.420 nan 0.000 0.271 57 P C -1.016 176.024 177.300 -0.434 0.000 1.218 57 P CA -0.123 62.756 63.100 -0.369 0.000 0.780 57 P CB 0.475 32.027 31.700 -0.245 0.000 0.901 58 H N 3.645 122.472 119.070 -0.405 0.000 2.878 58 H HA 0.057 4.613 4.556 0.000 0.000 0.290 58 H C -1.157 173.808 175.328 -0.605 0.000 1.065 58 H CA -1.251 54.412 56.048 -0.642 0.000 1.477 58 H CB 0.509 29.470 29.762 -1.335 0.000 1.484 58 H HN 0.392 nan 8.280 nan 0.000 0.504 59 P HA -0.116 nan 4.420 nan 0.000 0.230 59 P C 1.275 178.531 177.300 -0.073 0.000 1.158 59 P CA 0.881 63.879 63.100 -0.170 0.000 0.769 59 P CB 0.028 31.707 31.700 -0.034 0.000 0.807 60 W N -1.957 119.392 121.300 0.081 0.000 3.139 60 W HA 0.225 4.885 4.660 -0.000 0.000 0.260 60 W C -0.107 176.571 176.519 0.266 0.000 1.312 60 W CA -0.675 56.709 57.345 0.065 0.000 1.606 60 W CB -1.114 28.229 29.460 -0.197 0.000 1.118 60 W HN -0.199 nan 8.180 nan 0.000 0.675 61 F N 1.925 121.851 119.950 -0.039 0.000 2.375 61 F HA 0.299 4.826 4.527 0.000 0.000 0.362 61 F C -0.097 175.713 175.800 0.018 0.000 1.129 61 F CA -1.063 56.977 58.000 0.067 0.000 1.154 61 F CB 0.322 39.179 39.000 -0.240 0.000 1.205 61 F HN -0.300 nan 8.300 nan 0.000 0.513 62 F N 3.952 123.663 119.950 -0.398 0.000 2.664 62 F HA 0.341 4.868 4.527 0.000 0.000 0.303 62 F C 1.438 177.036 175.800 -0.336 0.000 1.092 62 F CA 0.316 58.163 58.000 -0.254 0.000 1.305 62 F CB -0.241 38.681 39.000 -0.130 0.000 1.054 62 F HN 0.741 nan 8.300 nan 0.000 0.565 63 G N 0.938 109.342 108.800 -0.660 0.000 2.566 63 G HA2 -0.389 3.571 3.960 0.000 0.000 0.280 63 G HA3 -0.389 3.571 3.960 0.000 0.000 0.280 63 G C 0.353 175.185 174.900 -0.114 0.000 1.225 63 G CA -0.084 44.829 45.100 -0.312 0.000 0.966 63 G HN 0.279 nan 8.290 nan 0.000 0.560 64 K N 1.645 122.040 120.400 -0.009 0.000 2.307 64 K HA 0.432 4.752 4.320 0.000 0.000 0.240 64 K C 0.767 177.370 176.600 0.004 0.000 1.214 64 K CA -0.246 56.038 56.287 -0.005 0.000 1.149 64 K CB -0.846 31.658 32.500 0.007 0.000 1.668 64 K HN 0.551 nan 8.250 nan 0.000 0.314 65 I N -0.174 120.399 120.570 0.004 0.000 2.412 65 I HA 0.515 4.685 4.170 0.000 0.000 0.296 65 I C -2.521 173.585 176.117 -0.019 0.000 0.987 65 I CA -3.231 58.074 61.300 0.009 0.000 1.180 65 I CB 1.224 39.241 38.000 0.029 0.000 1.340 65 I HN 0.146 nan 8.210 nan 0.000 0.455 66 P HA 0.061 nan 4.420 nan 0.000 0.266 66 P C 0.580 177.848 177.300 -0.053 0.000 1.193 66 P CA -0.121 62.956 63.100 -0.039 0.000 0.770 66 P CB 0.627 32.309 31.700 -0.030 0.000 0.836 67 R N 3.214 123.663 120.500 -0.084 0.000 2.096 67 R HA -0.242 4.098 4.340 0.000 0.000 0.240 67 R C 1.826 178.083 176.300 -0.071 0.000 1.139 67 R CA 2.203 58.225 56.100 -0.130 0.000 0.952 67 R CB -0.930 29.227 30.300 -0.238 0.000 0.854 67 R HN 0.546 nan 8.270 nan 0.000 0.436 68 A N 0.805 123.591 122.820 -0.057 0.000 1.940 68 A HA -0.179 4.141 4.320 0.000 0.000 0.219 68 A C 2.031 179.606 177.584 -0.015 0.000 1.176 68 A CA 1.728 53.750 52.037 -0.025 0.000 0.631 68 A CB -0.334 18.650 19.000 -0.026 0.000 0.814 68 A HN 0.240 nan 8.150 nan 0.000 0.446 69 K N -0.025 120.361 120.400 -0.024 0.000 2.057 69 K HA 0.090 4.410 4.320 0.000 0.000 0.206 69 K C 2.163 178.737 176.600 -0.044 0.000 1.050 69 K CA 1.368 57.639 56.287 -0.026 0.000 0.935 69 K CB -0.646 31.841 32.500 -0.022 0.000 0.715 69 K HN 0.406 nan 8.250 nan 0.000 0.439 70 A N 0.943 123.734 122.820 -0.048 0.000 1.902 70 A HA -0.194 4.126 4.320 0.000 0.000 0.217 70 A C 1.966 179.536 177.584 -0.024 0.000 1.181 70 A CA 1.697 53.689 52.037 -0.075 0.000 0.623 70 A CB -0.421 18.558 19.000 -0.035 0.000 0.818 70 A HN 0.372 nan 8.150 nan 0.000 0.443 71 E N -0.198 120.027 120.200 0.041 0.000 2.051 71 E HA -0.209 4.141 4.350 0.000 0.000 0.192 71 E C 2.012 178.615 176.600 0.005 0.000 0.991 71 E CA 1.371 57.801 56.400 0.050 0.000 0.799 71 E CB -0.229 29.527 29.700 0.093 0.000 0.748 71 E HN 0.744 nan 8.360 nan 0.000 0.449 72 E N 0.697 120.895 120.200 -0.004 0.000 2.058 72 E HA -0.233 4.118 4.350 0.000 0.000 0.194 72 E C 2.114 178.701 176.600 -0.021 0.000 0.997 72 E CA 1.263 57.657 56.400 -0.011 0.000 0.801 72 E CB -0.198 29.496 29.700 -0.011 0.000 0.746 72 E HN 0.234 nan 8.360 nan 0.000 0.450 73 M N 0.715 120.291 119.600 -0.040 0.000 2.086 73 M HA -0.161 4.320 4.480 0.000 0.000 0.261 73 M C 2.083 178.352 176.300 -0.050 0.000 1.067 73 M CA 1.480 56.748 55.300 -0.054 0.000 1.116 73 M CB 0.061 32.595 32.600 -0.110 0.000 1.348 73 M HN 0.087 nan 8.290 nan 0.000 0.407 74 L N -0.135 121.054 121.223 -0.056 0.000 2.156 74 L HA -0.128 4.212 4.340 0.000 0.000 0.208 74 L C 2.680 179.544 176.870 -0.010 0.000 1.095 74 L CA 1.259 56.080 54.840 -0.032 0.000 0.770 74 L CB -0.715 41.327 42.059 -0.028 0.000 0.914 74 L HN 0.479 nan 8.230 nan 0.000 0.439 75 S N -0.356 115.337 115.700 -0.012 0.000 2.442 75 S HA -0.172 4.298 4.470 0.000 0.000 0.236 75 S C 1.788 176.380 174.600 -0.013 0.000 1.007 75 S CA 0.811 59.005 58.200 -0.010 0.000 0.965 75 S CB -0.251 62.944 63.200 -0.009 0.000 0.773 75 S HN 0.419 nan 8.310 nan 0.000 0.504 76 K N 0.426 120.819 120.400 -0.013 0.000 2.365 76 K HA 0.157 4.477 4.320 0.000 0.000 0.197 76 K C 0.595 177.187 176.600 -0.015 0.000 1.042 76 K CA 0.188 56.467 56.287 -0.013 0.000 0.987 76 K CB 0.040 32.534 32.500 -0.009 0.000 0.779 76 K HN 0.405 nan 8.250 nan 0.000 0.484 77 Q N 0.783 120.579 119.800 -0.006 0.000 2.421 77 Q HA -0.001 4.339 4.340 0.000 0.000 0.255 77 Q C 0.870 176.849 176.000 -0.034 0.000 1.013 77 Q CA 0.460 56.264 55.803 0.001 0.000 0.895 77 Q CB 1.064 29.824 28.738 0.037 0.000 1.271 77 Q HN 0.077 nan 8.270 nan 0.000 0.460 78 R N 1.248 121.691 120.500 -0.094 0.000 2.237 78 R HA 0.019 4.359 4.340 0.000 0.000 0.195 78 R C -0.280 175.843 176.300 -0.296 0.000 0.956 78 R CA 0.521 56.485 56.100 -0.226 0.000 1.029 78 R CB 0.586 30.682 30.300 -0.341 0.000 0.972 78 R HN 0.549 nan 8.270 nan 0.000 0.493 79 H N 1.020 120.123 119.070 0.055 0.000 2.457 79 H HA 0.193 4.749 4.556 0.000 0.000 0.335 79 H C -0.720 174.671 175.328 0.106 0.000 1.115 79 H CA -0.781 55.312 56.048 0.075 0.000 1.219 79 H CB 1.476 31.290 29.762 0.088 0.000 1.471 79 H HN -0.020 nan 8.280 nan 0.000 0.491 80 D N 0.961 121.510 120.400 0.248 0.000 2.455 80 D HA 0.167 4.807 4.640 0.000 0.000 0.241 80 D C 1.474 177.951 176.300 0.295 0.000 1.138 80 D CA 1.518 55.681 54.000 0.272 0.000 0.877 80 D CB 0.999 41.986 40.800 0.312 0.000 1.187 80 D HN 0.938 nan 8.370 nan 0.000 0.451 81 G N 1.213 110.183 108.800 0.282 0.000 2.254 81 G HA2 -0.189 3.771 3.960 0.000 0.000 0.225 81 G HA3 -0.189 3.771 3.960 0.000 0.000 0.225 81 G C 0.527 175.604 174.900 0.296 0.000 1.003 81 G CA 0.146 45.385 45.100 0.232 0.000 0.622 81 G HN 0.876 nan 8.290 nan 0.000 0.507 82 A N 0.596 123.583 122.820 0.279 0.000 2.567 82 A HA 0.574 4.894 4.320 0.000 0.000 0.240 82 A C 0.146 177.906 177.584 0.292 0.000 1.053 82 A CA 1.325 53.520 52.037 0.264 0.000 0.755 82 A CB -0.392 18.709 19.000 0.168 0.000 0.978 82 A HN 1.889 nan 8.150 nan 0.000 0.507 83 F N 0.743 120.738 119.950 0.075 0.000 2.726 83 F HA 0.831 5.358 4.527 0.000 0.000 0.324 83 F C -1.222 174.630 175.800 0.088 0.000 1.140 83 F CA -1.861 56.168 58.000 0.049 0.000 0.964 83 F CB 1.065 40.071 39.000 0.010 0.000 1.399 83 F HN 0.749 nan 8.300 nan 0.000 0.491 84 L N 0.122 121.328 121.223 -0.029 0.000 2.653 84 L HA 0.702 5.042 4.340 0.000 0.000 0.257 84 L C -2.101 174.911 176.870 0.238 0.000 0.969 84 L CA -0.989 53.842 54.840 -0.014 0.000 0.869 84 L CB 1.635 43.544 42.059 -0.250 0.000 1.439 84 L HN 0.653 nan 8.230 nan 0.000 0.414 85 I N 2.181 122.966 120.570 0.358 0.000 2.377 85 I HA 0.639 4.810 4.170 0.000 0.000 0.293 85 I C -0.043 176.163 176.117 0.149 0.000 0.987 85 I CA -0.219 61.265 61.300 0.306 0.000 1.185 85 I CB 1.647 39.919 38.000 0.453 0.000 1.341 85 I HN 0.939 nan 8.210 nan 0.000 0.455 86 R N 4.243 124.819 120.500 0.125 0.000 2.867 86 R HA 0.660 5.000 4.340 0.000 0.000 0.268 86 R C -1.030 175.331 176.300 0.102 0.000 1.014 86 R CA -0.933 55.183 56.100 0.026 0.000 0.946 86 R CB 1.900 32.206 30.300 0.010 0.000 1.208 86 R HN 0.403 nan 8.270 nan 0.000 0.477 87 E N 1.274 121.480 120.200 0.011 0.000 2.130 87 E HA 0.105 4.455 4.350 0.000 0.000 0.284 87 E C -0.669 175.887 176.600 -0.073 0.000 1.018 87 E CA -0.491 55.873 56.400 -0.060 0.000 0.817 87 E CB 1.772 31.431 29.700 -0.068 0.000 1.078 87 E HN 0.485 nan 8.360 nan 0.000 0.396 88 S N 2.697 118.340 115.700 -0.095 0.000 2.560 88 S HA -0.038 4.432 4.470 0.000 0.000 0.284 88 S C 0.894 175.446 174.600 -0.079 0.000 1.327 88 S CA 0.058 58.211 58.200 -0.079 0.000 1.055 88 S CB 0.527 63.680 63.200 -0.078 0.000 0.868 88 S HN 0.485 nan 8.310 nan 0.000 0.506 89 E N 2.319 122.479 120.200 -0.067 0.000 2.127 89 E HA -0.051 4.299 4.350 0.000 0.000 0.191 89 E C 2.207 178.774 176.600 -0.055 0.000 0.964 89 E CA 0.940 57.306 56.400 -0.056 0.000 0.832 89 E CB -0.227 29.444 29.700 -0.049 0.000 0.790 89 E HN 0.855 nan 8.360 nan 0.000 0.465 90 S N 1.032 116.695 115.700 -0.061 0.000 2.419 90 S HA -0.029 4.441 4.470 0.000 0.000 0.233 90 S C 1.182 175.751 174.600 -0.052 0.000 1.016 90 S CA 0.732 58.898 58.200 -0.056 0.000 0.974 90 S CB 0.057 63.219 63.200 -0.064 0.000 0.786 90 S HN 0.182 nan 8.310 nan 0.000 0.492 91 A N 2.591 125.375 122.820 -0.060 0.000 2.893 91 A HA 0.570 4.890 4.320 0.000 0.000 0.333 91 A C -2.846 174.694 177.584 -0.073 0.000 1.152 91 A CA -1.774 50.228 52.037 -0.058 0.000 0.782 91 A CB 0.624 19.590 19.000 -0.056 0.000 1.108 91 A HN 0.344 nan 8.150 nan 0.000 0.469 92 P HA 0.184 nan 4.420 nan 0.000 0.261 92 P C 1.002 178.248 177.300 -0.090 0.000 1.183 92 P CA 1.966 65.021 63.100 -0.075 0.000 0.761 92 P CB 0.917 32.587 31.700 -0.049 0.000 0.785 93 G N 2.167 110.881 108.800 -0.144 0.000 2.194 93 G HA2 -0.160 3.800 3.960 0.000 0.000 0.236 93 G HA3 -0.160 3.800 3.960 0.000 0.000 0.236 93 G C -0.254 174.501 174.900 -0.241 0.000 0.987 93 G CA -0.190 44.815 45.100 -0.158 0.000 0.635 93 G HN 0.537 nan 8.290 nan 0.000 0.520 94 D N -0.187 120.066 120.400 -0.244 0.000 2.217 94 D HA 0.713 5.353 4.640 0.000 0.000 0.248 94 D C -0.129 175.968 176.300 -0.338 0.000 1.008 94 D CA -0.218 53.663 54.000 -0.198 0.000 0.914 94 D CB 0.897 41.653 40.800 -0.073 0.000 1.182 94 D HN 0.029 nan 8.370 nan 0.000 0.451 95 F N 0.160 120.151 119.950 0.068 0.000 2.458 95 F HA 0.513 5.040 4.527 0.000 0.000 0.330 95 F C 0.614 176.430 175.800 0.027 0.000 1.082 95 F CA -0.479 57.557 58.000 0.059 0.000 0.995 95 F CB 1.588 40.628 39.000 0.068 0.000 1.170 95 F HN -0.004 nan 8.300 nan 0.000 0.478 96 S N 2.389 118.223 115.700 0.223 0.000 2.521 96 S HA 0.606 5.076 4.470 0.000 0.000 0.295 96 S C -1.605 173.102 174.600 0.178 0.000 1.098 96 S CA -0.547 57.740 58.200 0.146 0.000 0.999 96 S CB 1.899 65.145 63.200 0.075 0.000 1.034 96 S HN 0.466 nan 8.310 nan 0.000 0.483 97 L N 3.079 124.415 121.223 0.188 0.000 2.280 97 L HA 0.637 4.977 4.340 0.000 0.000 0.287 97 L C -0.623 176.422 176.870 0.291 0.000 1.023 97 L CA 0.160 55.126 54.840 0.210 0.000 0.819 97 L CB 1.051 43.176 42.059 0.109 0.000 1.212 97 L HN 0.569 nan 8.230 nan 0.000 0.420 98 S N 3.985 119.834 115.700 0.248 0.000 2.451 98 S HA 0.820 5.290 4.470 0.000 0.000 0.301 98 S C -0.807 173.884 174.600 0.151 0.000 1.116 98 S CA -0.567 57.733 58.200 0.165 0.000 1.093 98 S CB 1.613 64.920 63.200 0.178 0.000 1.017 98 S HN 0.422 nan 8.310 nan 0.000 0.482 99 V N 3.273 123.244 119.914 0.095 0.000 2.638 99 V HA 0.452 4.572 4.120 0.000 0.000 0.306 99 V C -0.256 175.902 176.094 0.106 0.000 1.052 99 V CA -1.106 61.290 62.300 0.160 0.000 0.885 99 V CB 1.978 33.932 31.823 0.218 0.000 0.999 99 V HN 0.739 nan 8.190 nan 0.000 0.424 100 K N 3.629 124.112 120.400 0.138 0.000 2.322 100 K HA 0.468 4.788 4.320 0.000 0.000 0.283 100 K C -1.421 175.333 176.600 0.257 0.000 1.042 100 K CA 0.225 56.592 56.287 0.134 0.000 0.958 100 K CB 0.403 32.969 32.500 0.110 0.000 0.984 100 K HN 0.480 nan 8.250 nan 0.000 0.473 101 F N 5.131 125.090 119.950 0.014 0.000 2.915 101 F HA 0.464 4.991 4.527 0.000 0.000 0.350 101 F C 0.337 176.142 175.800 0.008 0.000 1.248 101 F CA 0.417 58.429 58.000 0.021 0.000 1.084 101 F CB 0.990 40.004 39.000 0.022 0.000 1.391 101 F HN 0.831 nan 8.300 nan 0.000 0.548 102 G N 5.485 114.065 108.800 -0.367 0.000 2.547 102 G HA2 -0.384 3.576 3.960 0.000 0.000 0.271 102 G HA3 -0.384 3.576 3.960 0.000 0.000 0.271 102 G C 0.429 175.247 174.900 -0.135 0.000 1.209 102 G CA 0.361 45.269 45.100 -0.320 0.000 0.959 102 G HN 1.242 nan 8.290 nan 0.000 0.563 103 N N 1.553 120.189 118.700 -0.108 0.000 2.421 103 N HA 0.272 5.012 4.740 0.000 0.000 0.201 103 N C 0.073 175.564 175.510 -0.032 0.000 1.198 103 N CA 1.287 54.303 53.050 -0.058 0.000 0.838 103 N CB 0.354 38.810 38.487 -0.052 0.000 1.011 103 N HN 0.708 nan 8.380 nan 0.000 0.463 104 D N -1.015 119.373 120.400 -0.021 0.000 2.614 104 D HA 0.532 5.172 4.640 0.000 0.000 0.264 104 D C -1.429 174.876 176.300 0.008 0.000 1.092 104 D CA -0.803 53.198 54.000 0.001 0.000 1.071 104 D CB 2.331 43.142 40.800 0.019 0.000 1.443 104 D HN -0.185 nan 8.370 nan 0.000 0.528 105 V N 1.851 121.742 119.914 -0.039 0.000 2.482 105 V HA 0.348 4.468 4.120 0.000 0.000 0.295 105 V C -0.490 175.417 176.094 -0.312 0.000 1.026 105 V CA -0.707 61.513 62.300 -0.132 0.000 0.856 105 V CB 1.427 33.159 31.823 -0.153 0.000 1.001 105 V HN 0.460 nan 8.190 nan 0.000 0.424 106 Q N 3.803 123.438 119.800 -0.274 0.000 2.235 106 Q HA 0.511 4.851 4.340 0.000 0.000 0.250 106 Q C -0.985 174.623 176.000 -0.653 0.000 0.909 106 Q CA -0.583 54.970 55.803 -0.416 0.000 0.910 106 Q CB 1.512 30.080 28.738 -0.283 0.000 1.223 106 Q HN 0.674 nan 8.270 nan 0.000 0.432 107 H N 2.114 120.918 119.070 -0.443 0.000 2.489 107 H HA 0.393 4.949 4.556 0.000 0.000 0.343 107 H C -1.089 173.884 175.328 -0.591 0.000 1.086 107 H CA -0.339 55.511 56.048 -0.331 0.000 1.198 107 H CB 0.764 30.422 29.762 -0.175 0.000 1.490 107 H HN 0.448 nan 8.280 nan 0.000 0.504 108 F N 1.032 120.992 119.950 0.017 0.000 2.532 108 F HA 0.294 4.821 4.527 0.000 0.000 0.321 108 F C 0.548 176.288 175.800 -0.100 0.000 1.089 108 F CA -0.970 56.969 58.000 -0.102 0.000 0.926 108 F CB 1.969 40.859 39.000 -0.183 0.000 1.168 108 F HN 0.248 nan 8.300 nan 0.000 0.459 109 K N 2.294 122.697 120.400 0.004 0.000 2.201 109 K HA 0.574 4.895 4.320 0.000 0.000 0.278 109 K C -1.201 175.353 176.600 -0.076 0.000 1.027 109 K CA -0.445 55.822 56.287 -0.033 0.000 0.909 109 K CB 1.142 33.594 32.500 -0.080 0.000 1.062 109 K HN 0.550 nan 8.250 nan 0.000 0.465 110 V N 6.587 126.499 119.914 -0.004 0.000 2.427 110 V HA 0.178 4.298 4.120 0.000 0.000 0.268 110 V C 0.255 176.324 176.094 -0.042 0.000 1.046 110 V CA -0.459 61.838 62.300 -0.006 0.000 0.970 110 V CB 0.452 32.350 31.823 0.125 0.000 1.001 110 V HN 0.684 nan 8.190 nan 0.000 0.476 111 L N 5.816 126.863 121.223 -0.295 0.000 2.387 111 L HA 0.690 5.030 4.340 0.000 0.000 0.266 111 L C 0.234 176.950 176.870 -0.256 0.000 1.059 111 L CA -0.746 53.817 54.840 -0.462 0.000 0.801 111 L CB 1.176 42.562 42.059 -1.122 0.000 1.223 111 L HN 0.504 nan 8.230 nan 0.000 0.456 112 R N 0.172 120.656 120.500 -0.026 0.000 2.575 112 R HA 0.305 4.645 4.340 0.000 0.000 0.293 112 R C -1.357 175.133 176.300 0.317 0.000 0.983 112 R CA -0.830 55.367 56.100 0.161 0.000 0.887 112 R CB 2.006 32.333 30.300 0.044 0.000 1.184 112 R HN 0.698 nan 8.270 nan 0.000 0.445 113 D N 0.859 121.472 120.400 0.355 0.000 2.506 113 D HA 0.136 4.776 4.640 0.000 0.000 0.272 113 D C 1.239 177.579 176.300 0.067 0.000 1.214 113 D CA -0.566 53.553 54.000 0.198 0.000 1.067 113 D CB 0.217 41.014 40.800 -0.005 0.000 1.117 113 D HN 0.444 nan 8.370 nan 0.000 0.578 114 G N -1.174 107.642 108.800 0.026 0.000 2.462 114 G HA2 -0.097 3.863 3.960 0.000 0.000 0.220 114 G HA3 -0.097 3.863 3.960 0.000 0.000 0.220 114 G C 1.291 176.186 174.900 -0.009 0.000 1.121 114 G CA 0.864 45.969 45.100 0.008 0.000 0.758 114 G HN 0.634 nan 8.290 nan 0.000 0.559 115 A N -0.637 122.169 122.820 -0.023 0.000 2.169 115 A HA 0.473 4.793 4.320 0.000 0.000 0.212 115 A C 2.047 179.606 177.584 -0.042 0.000 1.153 115 A CA 1.309 53.326 52.037 -0.033 0.000 0.756 115 A CB -0.269 18.704 19.000 -0.045 0.000 0.813 115 A HN 1.542 nan 8.150 nan 0.000 0.471 116 G N -0.891 107.880 108.800 -0.048 0.000 2.176 116 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 116 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 116 G C 0.017 174.785 174.900 -0.220 0.000 0.986 116 G CA 0.208 45.243 45.100 -0.108 0.000 0.643 116 G HN 0.375 nan 8.290 nan 0.000 0.522 117 K N 0.331 120.665 120.400 -0.109 0.000 2.237 117 K HA 0.506 4.826 4.320 0.000 0.000 0.270 117 K C 0.074 176.702 176.600 0.046 0.000 1.015 117 K CA -0.479 55.767 56.287 -0.068 0.000 0.949 117 K CB 0.336 32.833 32.500 -0.005 0.000 0.976 117 K HN 0.332 nan 8.250 nan 0.000 0.472 118 Y N 2.023 122.498 120.300 0.293 0.000 2.320 118 Y HA 0.417 4.967 4.550 0.000 0.000 0.324 118 Y C 0.380 176.602 175.900 0.537 0.000 1.190 118 Y CA -0.515 57.782 58.100 0.329 0.000 1.215 118 Y CB 0.736 39.324 38.460 0.213 0.000 1.221 118 Y HN 0.536 nan 8.280 nan 0.000 0.486 119 F N -1.083 119.076 119.950 0.348 0.000 2.741 119 F HA 0.574 5.101 4.527 -0.000 0.000 0.311 119 F C -1.407 174.481 175.800 0.146 0.000 1.149 119 F CA -1.368 56.812 58.000 0.299 0.000 0.930 119 F CB 0.725 39.804 39.000 0.132 0.000 1.312 119 F HN 0.289 nan 8.300 nan 0.000 0.450 120 L N -1.093 120.226 121.223 0.159 0.000 2.600 120 L HA 0.322 4.662 4.340 0.000 0.000 0.213 120 L C 0.589 177.176 176.870 -0.472 0.000 1.045 120 L CA 0.353 54.987 54.840 -0.343 0.000 0.863 120 L CB 0.290 42.062 42.059 -0.479 0.000 1.189 120 L HN 0.784 nan 8.230 nan 0.000 0.484 121 W N -1.882 119.608 121.300 0.316 0.000 4.284 121 W HA 0.301 4.961 4.660 0.000 0.000 0.187 121 W C 1.629 178.331 176.519 0.304 0.000 2.358 121 W CA 0.097 57.603 57.345 0.268 0.000 2.317 121 W CB 0.041 29.602 29.460 0.169 0.000 1.610 121 W HN -0.462 nan 8.180 nan 0.000 0.596 122 V N -0.300 119.877 119.914 0.438 0.000 3.159 122 V HA 0.155 4.275 4.120 0.000 0.000 0.234 122 V C 0.442 176.511 176.094 -0.042 0.000 1.313 122 V CA -0.105 62.277 62.300 0.137 0.000 1.271 122 V CB -0.072 31.809 31.823 0.096 0.000 1.053 122 V HN -0.129 nan 8.190 nan 0.000 0.476 123 V N 2.964 122.858 119.914 -0.034 0.000 2.740 123 V HA 0.171 4.291 4.120 0.000 0.000 0.303 123 V C 0.227 175.993 176.094 -0.548 0.000 1.054 123 V CA 0.136 62.231 62.300 -0.342 0.000 1.106 123 V CB 0.589 32.117 31.823 -0.491 0.000 0.957 123 V HN 0.313 nan 8.190 nan 0.000 0.486 124 K N 3.906 123.904 120.400 -0.670 0.000 2.156 124 K HA 0.660 4.980 4.320 0.000 0.000 0.250 124 K C -0.993 175.121 176.600 -0.810 0.000 0.955 124 K CA -0.297 55.667 56.287 -0.538 0.000 0.855 124 K CB 1.759 34.070 32.500 -0.315 0.000 1.101 124 K HN 0.431 nan 8.250 nan 0.000 0.434 125 F N 0.245 120.229 119.950 0.057 0.000 2.576 125 F HA 0.334 4.861 4.527 0.000 0.000 0.313 125 F C 1.297 177.166 175.800 0.116 0.000 1.078 125 F CA -0.910 57.123 58.000 0.055 0.000 0.921 125 F CB 1.276 40.316 39.000 0.067 0.000 1.232 125 F HN 0.341 nan 8.300 nan 0.000 0.459 126 N N 0.412 119.276 118.700 0.274 0.000 2.398 126 N HA 0.025 4.765 4.740 0.000 0.000 0.188 126 N C -0.435 175.246 175.510 0.285 0.000 1.122 126 N CA 0.369 53.539 53.050 0.200 0.000 0.866 126 N CB 0.298 38.858 38.487 0.122 0.000 0.970 126 N HN 0.630 nan 8.380 nan 0.000 0.462 127 S N -1.929 113.994 115.700 0.372 0.000 2.578 127 S HA 0.326 4.796 4.470 0.000 0.000 0.272 127 S C 0.622 175.268 174.600 0.076 0.000 1.145 127 S CA -0.790 57.598 58.200 0.313 0.000 0.835 127 S CB 0.596 63.898 63.200 0.171 0.000 1.104 127 S HN -0.081 nan 8.310 nan 0.000 0.458 128 L N 1.479 122.551 121.223 -0.252 0.000 2.083 128 L HA -0.078 4.262 4.340 0.000 0.000 0.209 128 L C 2.664 179.377 176.870 -0.261 0.000 1.083 128 L CA 1.792 56.373 54.840 -0.432 0.000 0.752 128 L CB -0.759 41.008 42.059 -0.487 0.000 0.899 128 L HN 0.899 nan 8.230 nan 0.000 0.433 129 N N 0.053 118.728 118.700 -0.042 0.000 2.061 129 N HA -0.240 4.500 4.740 0.000 0.000 0.193 129 N C 1.726 177.175 175.510 -0.101 0.000 1.030 129 N CA 1.478 54.533 53.050 0.008 0.000 0.856 129 N CB 0.122 38.668 38.487 0.099 0.000 1.023 129 N HN 0.388 nan 8.380 nan 0.000 0.424 130 E N 0.459 120.625 120.200 -0.056 0.000 2.152 130 E HA -0.135 4.215 4.350 0.000 0.000 0.192 130 E C 2.081 178.488 176.600 -0.322 0.000 0.983 130 E CA 0.381 56.756 56.400 -0.042 0.000 0.818 130 E CB -0.013 29.765 29.700 0.131 0.000 0.758 130 E HN 0.417 nan 8.360 nan 0.000 0.467 131 L N 0.778 121.627 121.223 -0.624 0.000 2.017 131 L HA -0.181 4.159 4.340 0.000 0.000 0.208 131 L C 2.276 178.729 176.870 -0.694 0.000 1.073 131 L CA 1.058 55.112 54.840 -1.310 0.000 0.745 131 L CB -0.117 41.425 42.059 -0.862 0.000 0.894 131 L HN -0.012 nan 8.230 nan 0.000 0.432 132 V N 0.372 119.935 119.914 -0.585 0.000 2.261 132 V HA -0.310 3.810 4.120 0.000 0.000 0.246 132 V C 2.223 178.058 176.094 -0.432 0.000 1.047 132 V CA 2.205 64.124 62.300 -0.635 0.000 1.015 132 V CB -0.730 30.477 31.823 -1.026 0.000 0.642 132 V HN 0.521 nan 8.190 nan 0.000 0.446 133 D N -1.259 118.971 120.400 -0.283 0.000 2.144 133 D HA -0.196 4.444 4.640 0.000 0.000 0.199 133 D C 1.909 178.143 176.300 -0.110 0.000 0.984 133 D CA 1.446 55.364 54.000 -0.136 0.000 0.834 133 D CB -0.307 40.472 40.800 -0.034 0.000 0.955 133 D HN 0.599 nan 8.370 nan 0.000 0.465 134 Y N 1.119 121.253 120.300 -0.277 0.000 2.165 134 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 134 Y C 1.688 177.393 175.900 -0.326 0.000 1.155 134 Y CA 1.803 59.745 58.100 -0.264 0.000 1.164 134 Y CB -0.441 37.852 38.460 -0.278 0.000 0.978 134 Y HN 0.121 nan 8.280 nan 0.000 0.513 135 H N -0.505 118.481 119.070 -0.139 0.000 2.547 135 H HA 0.166 4.723 4.556 0.000 0.000 0.274 135 H C 1.712 176.916 175.328 -0.207 0.000 1.024 135 H CA 0.126 56.046 56.048 -0.213 0.000 1.155 135 H CB 0.071 29.681 29.762 -0.253 0.000 1.344 135 H HN 0.281 nan 8.280 nan 0.000 0.598 136 R N -0.489 119.935 120.500 -0.125 0.000 2.210 136 R HA -0.004 4.336 4.340 0.000 0.000 0.203 136 R C 1.631 177.910 176.300 -0.034 0.000 1.010 136 R CA 1.232 57.291 56.100 -0.069 0.000 1.008 136 R CB 0.421 30.676 30.300 -0.075 0.000 0.923 136 R HN 0.299 nan 8.270 nan 0.000 0.469 137 S N -1.746 113.894 115.700 -0.101 0.000 2.549 137 S HA 0.135 4.605 4.470 0.000 0.000 0.225 137 S C 0.535 175.102 174.600 -0.055 0.000 1.039 137 S CA -0.380 57.725 58.200 -0.159 0.000 0.942 137 S CB 0.838 63.917 63.200 -0.202 0.000 0.881 137 S HN -0.113 nan 8.310 nan 0.000 0.503 138 T N 2.402 116.899 114.554 -0.095 0.000 2.807 138 T HA 0.554 4.904 4.350 0.000 0.000 0.279 138 T C -0.383 174.375 174.700 0.097 0.000 0.993 138 T CA -0.362 61.697 62.100 -0.069 0.000 0.970 138 T CB 1.676 70.172 68.868 -0.620 0.000 0.950 138 T HN 0.268 nan 8.240 nan 0.000 0.441 139 S N 1.562 117.241 115.700 -0.035 0.000 2.558 139 S HA 0.000 4.471 4.470 0.000 0.000 0.293 139 S C 1.376 175.880 174.600 -0.159 0.000 1.292 139 S CA -0.376 57.570 58.200 -0.423 0.000 1.063 139 S CB 0.380 63.266 63.200 -0.522 0.000 0.831 139 S HN 0.609 nan 8.310 nan 0.000 0.499 140 V N 4.356 124.052 119.914 -0.362 0.000 3.461 140 V HA 0.185 4.305 4.120 0.000 0.000 0.267 140 V C 0.770 176.614 176.094 -0.416 0.000 1.186 140 V CA 1.342 63.277 62.300 -0.609 0.000 1.154 140 V CB 0.053 31.372 31.823 -0.841 0.000 0.802 140 V HN 0.801 nan 8.190 nan 0.000 0.474 141 S N -0.615 114.884 115.700 -0.335 0.000 2.526 141 S HA 0.461 4.932 4.470 0.000 0.000 0.293 141 S C 0.639 174.948 174.600 -0.486 0.000 1.092 141 S CA -0.825 57.270 58.200 -0.176 0.000 0.980 141 S CB 1.540 64.726 63.200 -0.024 0.000 1.048 141 S HN 0.389 nan 8.310 nan 0.000 0.483 142 R N 3.032 123.009 120.500 -0.872 0.000 2.310 142 R HA 0.125 4.465 4.340 0.000 0.000 0.202 142 R C 0.751 176.829 176.300 -0.369 0.000 0.933 142 R CA 0.451 56.105 56.100 -0.745 0.000 1.054 142 R CB -0.237 29.427 30.300 -1.060 0.000 0.985 142 R HN 0.679 nan 8.270 nan 0.000 0.489 143 N N -0.006 118.549 118.700 -0.242 0.000 2.420 143 N HA -0.039 4.701 4.740 0.000 0.000 0.185 143 N C 0.039 175.483 175.510 -0.109 0.000 1.033 143 N CA 0.466 53.448 53.050 -0.113 0.000 0.879 143 N CB 0.294 38.768 38.487 -0.022 0.000 1.071 143 N HN -0.039 nan 8.380 nan 0.000 0.437 144 Q N 0.052 119.757 119.800 -0.157 0.000 2.445 144 Q HA 0.351 4.691 4.340 0.000 0.000 0.281 144 Q C -1.255 174.560 176.000 -0.309 0.000 1.101 144 Q CA -0.645 55.053 55.803 -0.176 0.000 0.833 144 Q CB 1.441 30.070 28.738 -0.181 0.000 1.416 144 Q HN -0.024 nan 8.270 nan 0.000 0.451 145 Q N 1.238 120.880 119.800 -0.263 0.000 2.361 145 Q HA 0.421 4.761 4.340 0.000 0.000 0.250 145 Q C -0.851 174.783 176.000 -0.611 0.000 1.023 145 Q CA 0.273 55.826 55.803 -0.417 0.000 0.915 145 Q CB 0.280 28.937 28.738 -0.136 0.000 1.238 145 Q HN 0.525 nan 8.270 nan 0.000 0.451 146 I N 3.208 123.235 120.570 -0.905 0.000 2.512 146 I HA 0.381 4.551 4.170 0.000 0.000 0.287 146 I C -0.879 174.741 176.117 -0.828 0.000 1.069 146 I CA -0.739 60.121 61.300 -0.734 0.000 1.056 146 I CB 1.254 38.849 38.000 -0.676 0.000 1.229 146 I HN 0.273 nan 8.210 nan 0.000 0.429 147 F N 5.583 125.485 119.950 -0.080 0.000 2.482 147 F HA 0.499 5.026 4.527 0.000 0.000 0.331 147 F C 0.186 175.932 175.800 -0.089 0.000 1.115 147 F CA -0.794 57.149 58.000 -0.095 0.000 0.955 147 F CB 1.330 40.290 39.000 -0.066 0.000 1.136 147 F HN 0.141 nan 8.300 nan 0.000 0.452 148 L N 4.610 125.803 121.223 -0.051 0.000 2.499 148 L HA 0.330 4.670 4.340 0.000 0.000 0.273 148 L C 0.099 177.003 176.870 0.057 0.000 1.195 148 L CA 0.243 54.961 54.840 -0.204 0.000 0.882 148 L CB 0.254 41.813 42.059 -0.834 0.000 1.133 148 L HN 0.656 nan 8.230 nan 0.000 0.483 149 R N 1.689 122.380 120.500 0.319 0.000 2.673 149 R HA 0.302 4.642 4.340 0.000 0.000 0.281 149 R C -1.291 175.282 176.300 0.455 0.000 0.991 149 R CA -1.080 55.217 56.100 0.328 0.000 0.896 149 R CB 2.115 32.542 30.300 0.212 0.000 1.201 149 R HN 0.526 nan 8.270 nan 0.000 0.457 150 D N 2.347 122.948 120.400 0.336 0.000 2.423 150 D HA 0.062 4.702 4.640 0.000 0.000 0.238 150 D C 0.673 177.052 176.300 0.133 0.000 1.142 150 D CA 0.402 54.526 54.000 0.207 0.000 0.884 150 D CB 0.869 41.790 40.800 0.201 0.000 1.199 150 D HN 0.299 nan 8.370 nan 0.000 0.438 151 I N 1.280 121.884 120.570 0.057 0.000 2.813 151 I HA -0.068 4.102 4.170 0.000 0.000 0.287 151 I C 1.299 177.479 176.117 0.106 0.000 1.196 151 I CA 0.492 61.839 61.300 0.078 0.000 1.421 151 I CB 0.338 38.379 38.000 0.067 0.000 1.365 151 I HN 0.414 nan 8.210 nan 0.000 0.591 152 E N 0.000 120.266 120.200 0.110 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.463 56.400 0.105 0.000 0.976 152 E CB 0.000 29.781 29.700 0.135 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440