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 3bjn_1_A DATA FIRST_RESID 79 DATA SEQUENCE SYETSQHNLD AVEAVLSRLQ KQTGEXAAYX VPVGYRALCV SQRESXQALR DATA SEQUENCE CSFVQGQSQP LLRGASSKVX LAYXPAARCE KILRYFGEDP TLDKWQSEFE DATA SEQUENCE KIRRHGYAVS TSEIDPGVSG ISAPVXKGSK LIGAISVXAP AHRVESNKQR DATA SEQUENCE IILHVLQAAR AL 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 79 S HA 0.000 nan 4.470 nan 0.000 0.327 79 S C 0.000 174.370 174.600 -0.383 0.000 1.055 79 S CA 0.000 57.992 58.200 -0.347 0.000 1.107 79 S CB 0.000 63.117 63.200 -0.138 0.000 0.593 80 Y N 1.210 121.528 120.300 0.029 0.000 2.607 80 Y HA 0.425 4.976 4.550 0.000 0.000 0.266 80 Y C 2.188 178.105 175.900 0.029 0.000 1.178 80 Y CA 0.385 58.506 58.100 0.035 0.000 1.226 80 Y CB -0.554 37.938 38.460 0.053 0.000 1.144 80 Y HN 0.938 nan 8.280 nan 0.000 0.528 81 E N 0.458 120.716 120.200 0.098 0.000 2.058 81 E HA -0.214 4.136 4.350 0.000 0.000 0.194 81 E C 2.017 178.655 176.600 0.063 0.000 0.997 81 E CA 2.126 58.565 56.400 0.065 0.000 0.801 81 E CB -1.007 28.708 29.700 0.025 0.000 0.746 81 E HN 0.444 nan 8.360 nan 0.000 0.450 82 T N -2.664 111.927 114.554 0.061 0.000 3.086 82 T HA 0.127 4.478 4.350 0.000 0.000 0.250 82 T C 1.908 176.646 174.700 0.065 0.000 1.074 82 T CA 1.071 63.202 62.100 0.050 0.000 0.988 82 T CB 0.237 69.125 68.868 0.033 0.000 0.988 82 T HN 0.492 nan 8.240 nan 0.000 0.530 83 S N -0.398 115.364 115.700 0.103 0.000 2.539 83 S HA 0.276 4.747 4.470 0.000 0.000 0.226 83 S C 0.763 175.419 174.600 0.093 0.000 1.054 83 S CA -0.411 57.851 58.200 0.103 0.000 0.910 83 S CB -0.168 63.121 63.200 0.149 0.000 0.818 83 S HN 0.345 nan 8.310 nan 0.000 0.490 84 Q N 1.510 121.380 119.800 0.118 0.000 2.456 84 Q HA 0.461 4.801 4.340 0.000 0.000 0.234 84 Q C 0.971 177.008 176.000 0.062 0.000 1.061 84 Q CA 0.230 56.090 55.803 0.095 0.000 0.896 84 Q CB -0.003 28.811 28.738 0.127 0.000 1.233 84 Q HN 0.611 nan 8.270 nan 0.000 0.506 85 H N 2.934 122.029 119.070 0.042 0.000 2.390 85 H HA -0.149 4.407 4.556 0.000 0.000 0.298 85 H C 0.701 176.031 175.328 0.004 0.000 1.106 85 H CA 1.990 58.051 56.048 0.022 0.000 1.297 85 H CB -0.278 29.494 29.762 0.016 0.000 1.375 85 H HN 0.748 nan 8.280 nan 0.000 0.509 86 N N 0.242 118.933 118.700 -0.015 0.000 2.389 86 N HA 0.171 4.911 4.740 0.000 0.000 0.260 86 N C 1.114 176.576 175.510 -0.081 0.000 1.191 86 N CA 0.232 53.252 53.050 -0.050 0.000 0.885 86 N CB 0.110 38.553 38.487 -0.074 0.000 1.162 86 N HN 0.407 nan 8.380 nan 0.000 0.512 87 L N 0.949 122.149 121.223 -0.039 0.000 2.079 87 L HA -0.133 4.207 4.340 0.000 0.000 0.210 87 L C 1.107 177.950 176.870 -0.045 0.000 1.081 87 L CA 1.917 56.737 54.840 -0.034 0.000 0.752 87 L CB -0.498 41.583 42.059 0.038 0.000 0.896 87 L HN 0.059 nan 8.230 nan 0.000 0.433 88 D N -0.305 120.076 120.400 -0.032 0.000 2.123 88 D HA -0.185 4.455 4.640 0.000 0.000 0.196 88 D C 2.199 178.468 176.300 -0.052 0.000 0.992 88 D CA 1.596 55.577 54.000 -0.031 0.000 0.833 88 D CB -0.265 40.522 40.800 -0.022 0.000 0.954 88 D HN 0.495 nan 8.370 nan 0.000 0.455 89 A N 0.498 123.276 122.820 -0.070 0.000 1.898 89 A HA -0.107 4.214 4.320 0.000 0.000 0.216 89 A C 2.538 180.049 177.584 -0.121 0.000 1.181 89 A CA 1.105 53.091 52.037 -0.084 0.000 0.620 89 A CB -0.729 18.219 19.000 -0.086 0.000 0.819 89 A HN 0.136 nan 8.150 nan 0.000 0.442 90 V N 0.289 120.093 119.914 -0.183 0.000 2.287 90 V HA -0.310 3.810 4.120 0.000 0.000 0.248 90 V C 2.424 178.437 176.094 -0.136 0.000 1.053 90 V CA 2.413 64.558 62.300 -0.259 0.000 1.027 90 V CB -0.938 30.616 31.823 -0.449 0.000 0.646 90 V HN 0.648 nan 8.190 nan 0.000 0.447 91 E N 0.184 120.334 120.200 -0.083 0.000 2.085 91 E HA -0.237 4.114 4.350 0.000 0.000 0.194 91 E C 2.321 178.897 176.600 -0.040 0.000 0.994 91 E CA 1.396 57.773 56.400 -0.039 0.000 0.801 91 E CB -0.369 29.321 29.700 -0.018 0.000 0.743 91 E HN 0.618 nan 8.360 nan 0.000 0.453 92 A N 0.859 123.651 122.820 -0.047 0.000 1.902 92 A HA -0.148 4.172 4.320 0.000 0.000 0.217 92 A C 2.505 180.062 177.584 -0.046 0.000 1.181 92 A CA 1.203 53.216 52.037 -0.041 0.000 0.623 92 A CB -0.662 18.314 19.000 -0.040 0.000 0.818 92 A HN 0.127 nan 8.150 nan 0.000 0.443 93 V N 0.069 119.948 119.914 -0.058 0.000 2.343 93 V HA -0.237 3.883 4.120 0.000 0.000 0.247 93 V C 2.546 178.613 176.094 -0.046 0.000 1.051 93 V CA 1.937 64.204 62.300 -0.055 0.000 1.036 93 V CB -0.644 31.136 31.823 -0.070 0.000 0.654 93 V HN 0.565 nan 8.190 nan 0.000 0.451 94 L N -0.442 120.756 121.223 -0.042 0.000 2.109 94 L HA -0.118 4.222 4.340 0.000 0.000 0.207 94 L C 2.699 179.553 176.870 -0.028 0.000 1.086 94 L CA 1.579 56.404 54.840 -0.024 0.000 0.760 94 L CB -0.655 41.401 42.059 -0.006 0.000 0.910 94 L HN 0.386 nan 8.230 nan 0.000 0.437 95 S N 0.248 115.931 115.700 -0.029 0.000 2.353 95 S HA -0.275 4.195 4.470 0.000 0.000 0.222 95 S C 2.216 176.790 174.600 -0.044 0.000 1.035 95 S CA 1.711 59.893 58.200 -0.029 0.000 1.025 95 S CB -0.168 63.017 63.200 -0.026 0.000 0.902 95 S HN 0.343 nan 8.310 nan 0.000 0.440 96 R N -0.087 120.382 120.500 -0.051 0.000 2.081 96 R HA -0.086 4.254 4.340 0.000 0.000 0.235 96 R C 2.371 178.606 176.300 -0.108 0.000 1.131 96 R CA 1.678 57.735 56.100 -0.072 0.000 0.960 96 R CB -0.563 29.699 30.300 -0.064 0.000 0.856 96 R HN 0.477 nan 8.270 nan 0.000 0.436 97 L N 1.408 122.576 121.223 -0.092 0.000 2.042 97 L HA -0.208 4.132 4.340 0.000 0.000 0.210 97 L C 2.405 179.210 176.870 -0.110 0.000 1.076 97 L CA 2.042 56.817 54.840 -0.109 0.000 0.749 97 L CB -0.763 41.265 42.059 -0.052 0.000 0.893 97 L HN 0.339 nan 8.230 nan 0.000 0.432 98 Q N -0.639 119.120 119.800 -0.069 0.000 2.119 98 Q HA -0.230 4.110 4.340 0.000 0.000 0.201 98 Q C 2.063 178.023 176.000 -0.067 0.000 0.972 98 Q CA 1.673 57.444 55.803 -0.053 0.000 0.847 98 Q CB -0.047 28.674 28.738 -0.029 0.000 0.903 98 Q HN 0.531 nan 8.270 nan 0.000 0.433 99 K N -0.234 120.119 120.400 -0.078 0.000 2.365 99 K HA -0.117 4.203 4.320 0.000 0.000 0.199 99 K C 2.002 178.533 176.600 -0.114 0.000 1.045 99 K CA 1.052 57.293 56.287 -0.077 0.000 0.962 99 K CB 0.140 32.602 32.500 -0.065 0.000 0.759 99 K HN 0.351 nan 8.250 nan 0.000 0.469 100 Q N -0.574 119.103 119.800 -0.204 0.000 2.250 100 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 100 Q C 1.799 177.666 176.000 -0.222 0.000 0.941 100 Q CA 1.545 57.137 55.803 -0.351 0.000 0.872 100 Q CB 0.507 28.716 28.738 -0.882 0.000 0.965 100 Q HN 0.382 nan 8.270 nan 0.000 0.480 101 T N -4.788 109.682 114.554 -0.140 0.000 2.990 101 T HA 0.262 4.613 4.350 0.000 0.000 0.249 101 T C 1.337 176.029 174.700 -0.013 0.000 1.039 101 T CA 0.431 62.515 62.100 -0.027 0.000 1.036 101 T CB 0.685 69.550 68.868 -0.003 0.000 0.994 101 T HN 0.317 nan 8.240 nan 0.000 0.489 102 G N 1.564 110.348 108.800 -0.027 0.000 2.198 102 G HA2 -0.166 3.795 3.960 0.000 0.000 0.260 102 G HA3 -0.166 3.795 3.960 0.000 0.000 0.260 102 G C -0.258 174.642 174.900 -0.000 0.000 1.025 102 G CA 0.333 45.427 45.100 -0.010 0.000 0.769 102 G HN 0.627 nan 8.290 nan 0.000 0.507 106 A N 0.399 123.211 122.820 -0.014 0.000 2.556 106 A HA 0.865 5.185 4.320 0.000 0.000 0.294 106 A C -1.297 176.328 177.584 0.068 0.000 1.091 106 A CA -0.442 51.604 52.037 0.015 0.000 0.704 106 A CB 1.061 20.036 19.000 -0.042 0.000 1.300 106 A HN 2.008 nan 8.150 nan 0.000 0.406 110 P HA 0.484 nan 4.420 nan 0.000 0.286 110 P C -1.132 176.139 177.300 -0.048 0.000 1.269 110 P CA -0.237 62.836 63.100 -0.044 0.000 0.787 110 P CB 1.562 33.246 31.700 -0.026 0.000 0.920 111 V N 3.246 123.143 119.914 -0.027 0.000 2.445 111 V HA 0.501 4.621 4.120 0.000 0.000 0.283 111 V C 1.025 177.088 176.094 -0.051 0.000 1.014 111 V CA 0.316 62.589 62.300 -0.044 0.000 0.852 111 V CB 0.550 32.351 31.823 -0.036 0.000 1.021 111 V HN 1.012 nan 8.190 nan 0.000 0.435 112 G N 4.090 112.822 108.800 -0.113 0.000 2.602 112 G HA2 -0.371 3.590 3.960 0.000 0.000 0.310 112 G HA3 -0.371 3.590 3.960 0.000 0.000 0.310 112 G C 0.335 175.144 174.900 -0.152 0.000 1.183 112 G CA 1.201 46.151 45.100 -0.251 0.000 0.979 112 G HN 0.636 nan 8.290 nan 0.000 0.545 113 Y N 3.097 123.366 120.300 -0.052 0.000 2.490 113 Y HA 0.411 4.962 4.550 0.000 0.000 0.281 113 Y C 1.958 178.006 175.900 0.247 0.000 1.174 113 Y CA 0.817 58.943 58.100 0.042 0.000 1.295 113 Y CB 0.171 38.537 38.460 -0.156 0.000 1.062 113 Y HN 0.312 nan 8.280 nan 0.000 0.522 114 R N -0.467 120.191 120.500 0.263 0.000 2.837 114 R HA 0.791 5.132 4.340 0.000 0.000 0.271 114 R C -0.886 175.490 176.300 0.127 0.000 0.993 114 R CA -1.092 55.137 56.100 0.216 0.000 0.931 114 R CB 1.550 31.957 30.300 0.179 0.000 1.206 114 R HN -0.043 nan 8.270 nan 0.000 0.474 115 A N 2.031 124.922 122.820 0.118 0.000 2.258 115 A HA 0.420 4.740 4.320 0.000 0.000 0.316 115 A C -0.962 176.665 177.584 0.071 0.000 1.279 115 A CA -0.522 51.565 52.037 0.082 0.000 0.876 115 A CB 0.487 19.564 19.000 0.127 0.000 1.170 115 A HN 0.512 nan 8.150 nan 0.000 0.520 116 L N 3.610 124.834 121.223 0.002 0.000 2.292 116 L HA 0.486 4.826 4.340 0.000 0.000 0.284 116 L C -0.026 176.821 176.870 -0.039 0.000 1.065 116 L CA -0.333 54.500 54.840 -0.012 0.000 0.806 116 L CB 1.119 43.132 42.059 -0.076 0.000 1.175 116 L HN 0.687 nan 8.230 nan 0.000 0.431 117 C N 5.920 125.246 119.300 0.044 0.000 2.416 117 C HA 0.315 4.775 4.460 0.000 0.000 0.355 117 C C 1.501 176.508 174.990 0.029 0.000 1.211 117 C CA -0.475 58.573 59.018 0.050 0.000 1.699 117 C CB -0.893 26.938 27.740 0.151 0.000 2.310 117 C HN 0.831 nan 8.230 nan 0.000 0.539 118 V N 4.526 124.407 119.914 -0.055 0.000 2.599 118 V HA 0.128 4.248 4.120 0.000 0.000 0.245 118 V C 1.153 177.356 176.094 0.182 0.000 1.046 118 V CA 1.335 63.582 62.300 -0.088 0.000 1.065 118 V CB 0.064 31.780 31.823 -0.177 0.000 0.703 118 V HN 0.864 nan 8.190 nan 0.000 0.464 119 S N -0.717 115.093 115.700 0.183 0.000 2.546 119 S HA 0.585 5.055 4.470 0.000 0.000 0.272 119 S C -1.209 173.468 174.600 0.129 0.000 1.140 119 S CA -0.534 57.770 58.200 0.173 0.000 0.920 119 S CB 1.809 65.106 63.200 0.162 0.000 1.083 119 S HN 0.397 nan 8.310 nan 0.000 0.476 120 Q N 2.893 122.753 119.800 0.101 0.000 2.309 120 Q HA 0.464 4.804 4.340 0.000 0.000 0.273 120 Q C -1.411 174.623 176.000 0.057 0.000 1.040 120 Q CA -0.886 54.963 55.803 0.076 0.000 0.834 120 Q CB 1.111 29.901 28.738 0.087 0.000 1.345 120 Q HN 0.591 nan 8.270 nan 0.000 0.414 121 R N 2.763 123.287 120.500 0.040 0.000 2.196 121 R HA 0.150 4.490 4.340 0.000 0.000 0.340 121 R C -0.382 175.936 176.300 0.030 0.000 1.043 121 R CA -0.357 55.760 56.100 0.028 0.000 0.883 121 R CB 0.853 31.161 30.300 0.013 0.000 1.078 121 R HN 0.721 nan 8.270 nan 0.000 0.462 122 E N 2.303 122.522 120.200 0.031 0.000 2.608 122 E HA -0.086 4.264 4.350 0.000 0.000 0.259 122 E C 0.012 176.628 176.600 0.027 0.000 0.951 122 E CA 0.248 56.667 56.400 0.032 0.000 0.945 122 E CB 0.684 30.401 29.700 0.028 0.000 0.916 122 E HN 0.494 nan 8.360 nan 0.000 0.477 126 A N 0.178 123.009 122.820 0.018 0.000 2.610 126 A HA 0.510 4.830 4.320 0.000 0.000 0.290 126 A C -1.114 176.483 177.584 0.022 0.000 1.001 126 A CA -0.201 51.846 52.037 0.017 0.000 1.004 126 A CB 0.093 19.100 19.000 0.011 0.000 1.220 126 A HN 0.278 nan 8.150 nan 0.000 0.507 127 L N 1.397 122.637 121.223 0.029 0.000 2.361 127 L HA 0.373 4.714 4.340 0.000 0.000 0.278 127 L C 0.120 177.014 176.870 0.041 0.000 1.113 127 L CA 0.417 55.279 54.840 0.036 0.000 0.849 127 L CB 0.201 42.287 42.059 0.045 0.000 1.155 127 L HN 0.315 nan 8.230 nan 0.000 0.452 128 R N 5.501 126.023 120.500 0.037 0.000 2.288 128 R HA 0.479 4.820 4.340 0.000 0.000 0.326 128 R C -0.624 175.702 176.300 0.042 0.000 0.959 128 R CA -0.547 55.575 56.100 0.037 0.000 0.834 128 R CB 0.952 31.266 30.300 0.023 0.000 1.157 128 R HN 0.875 nan 8.270 nan 0.000 0.470 129 C N -0.584 118.752 119.300 0.061 0.000 3.119 129 C HA 0.505 4.965 4.460 0.000 0.000 0.359 129 C C 1.714 176.717 174.990 0.022 0.000 1.486 129 C CA -0.753 58.303 59.018 0.063 0.000 1.556 129 C CB 1.729 29.552 27.740 0.138 0.000 2.063 129 C HN 0.709 nan 8.230 nan 0.000 0.454 130 S N -0.413 115.239 115.700 -0.079 0.000 2.522 130 S HA 0.182 4.652 4.470 0.000 0.000 0.227 130 S C -0.011 174.410 174.600 -0.298 0.000 0.986 130 S CA 0.641 58.702 58.200 -0.232 0.000 0.929 130 S CB -0.551 62.430 63.200 -0.365 0.000 0.769 130 S HN 0.595 nan 8.310 nan 0.000 0.529 131 F N 1.737 121.701 119.950 0.025 0.000 2.424 131 F HA 0.429 4.956 4.527 0.001 0.000 0.356 131 F C 0.000 175.820 175.800 0.033 0.000 1.110 131 F CA -0.550 57.466 58.000 0.028 0.000 1.161 131 F CB 0.692 39.708 39.000 0.027 0.000 1.115 131 F HN -0.233 nan 8.300 nan 0.000 0.507 132 V N 3.831 123.856 119.914 0.186 0.000 2.623 132 V HA 0.227 4.348 4.120 0.000 0.000 0.304 132 V C -0.242 175.936 176.094 0.139 0.000 1.054 132 V CA -1.133 61.245 62.300 0.129 0.000 0.882 132 V CB 1.747 33.616 31.823 0.077 0.000 1.002 132 V HN 0.573 nan 8.190 nan 0.000 0.424 133 Q N 2.295 122.175 119.800 0.133 0.000 2.283 133 Q HA 0.176 4.516 4.340 0.000 0.000 0.301 133 Q C 1.230 177.330 176.000 0.166 0.000 1.063 133 Q CA 1.597 57.491 55.803 0.153 0.000 0.952 133 Q CB 0.728 29.548 28.738 0.137 0.000 1.166 133 Q HN 1.365 nan 8.270 nan 0.000 0.381 134 G N 3.342 112.287 108.800 0.243 0.000 2.176 134 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 134 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 134 G C -0.033 174.977 174.900 0.184 0.000 0.979 134 G CA 0.259 45.521 45.100 0.270 0.000 0.641 134 G HN 0.568 nan 8.290 nan 0.000 0.530 135 Q N 0.246 120.131 119.800 0.141 0.000 2.351 135 Q HA 0.735 5.076 4.340 0.000 0.000 0.273 135 Q C 0.209 176.268 176.000 0.100 0.000 1.077 135 Q CA 0.099 55.963 55.803 0.102 0.000 0.843 135 Q CB 1.945 30.726 28.738 0.072 0.000 1.367 135 Q HN 0.784 nan 8.270 nan 0.000 0.449 136 S N 0.435 116.183 115.700 0.079 0.000 2.600 136 S HA 0.804 5.274 4.470 0.000 0.000 0.300 136 S C -0.609 174.024 174.600 0.055 0.000 1.087 136 S CA -0.694 57.554 58.200 0.081 0.000 0.965 136 S CB 2.173 65.423 63.200 0.082 0.000 1.089 136 S HN 0.411 nan 8.310 nan 0.000 0.496 137 Q N 0.155 119.992 119.800 0.062 0.000 2.484 137 Q HA 0.626 4.966 4.340 0.000 0.000 0.285 137 Q C -3.009 173.032 176.000 0.068 0.000 1.097 137 Q CA -1.982 53.831 55.803 0.017 0.000 0.802 137 Q CB 1.499 30.172 28.738 -0.108 0.000 1.444 137 Q HN 0.428 nan 8.270 nan 0.000 0.429 138 P HA -0.036 nan 4.420 nan 0.000 0.266 138 P C -0.869 176.417 177.300 -0.022 0.000 1.195 138 P CA -0.305 62.806 63.100 0.018 0.000 0.768 138 P CB 0.425 31.930 31.700 -0.324 0.000 0.838 139 L N 5.107 126.412 121.223 0.137 0.000 2.395 139 L HA 0.173 4.513 4.340 0.000 0.000 0.268 139 L C 0.494 177.404 176.870 0.067 0.000 1.223 139 L CA 0.646 55.580 54.840 0.158 0.000 1.093 139 L CB -1.177 41.038 42.059 0.259 0.000 1.349 139 L HN 0.400 nan 8.230 nan 0.000 0.427 140 L N 1.414 122.623 121.223 -0.024 0.000 1.665 140 L HA 0.377 4.717 4.340 0.000 0.000 0.152 140 L C 0.003 176.957 176.870 0.139 0.000 1.320 140 L CA 0.275 55.095 54.840 -0.034 0.000 1.147 140 L CB 0.117 41.916 42.059 -0.434 0.000 2.398 140 L HN 0.220 nan 8.230 nan 0.000 0.483 141 R N 1.075 121.610 120.500 0.058 0.000 2.598 141 R HA 0.752 5.093 4.340 0.000 0.000 0.279 141 R C -0.145 176.240 176.300 0.142 0.000 0.984 141 R CA -0.298 55.859 56.100 0.096 0.000 0.999 141 R CB 0.535 30.852 30.300 0.029 0.000 1.114 141 R HN 0.472 nan 8.270 nan 0.000 0.493 142 G N -0.107 108.778 108.800 0.141 0.000 2.690 142 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 142 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 142 G C 0.581 175.574 174.900 0.154 0.000 1.277 142 G CA -0.146 45.053 45.100 0.166 0.000 0.799 142 G HN 0.601 nan 8.290 nan 0.000 0.613 143 A N 0.585 123.476 122.820 0.119 0.000 1.917 143 A HA 0.066 4.387 4.320 0.000 0.000 0.219 143 A C 2.810 180.457 177.584 0.105 0.000 1.182 143 A CA 3.099 55.201 52.037 0.109 0.000 0.633 143 A CB -0.706 18.344 19.000 0.083 0.000 0.819 143 A HN 1.650 nan 8.150 nan 0.000 0.448 144 S N 0.004 115.739 115.700 0.059 0.000 2.356 144 S HA -0.119 4.351 4.470 0.000 0.000 0.223 144 S C 2.305 176.960 174.600 0.090 0.000 1.032 144 S CA 1.445 59.662 58.200 0.028 0.000 1.005 144 S CB -0.365 62.797 63.200 -0.064 0.000 0.867 144 S HN 0.646 nan 8.310 nan 0.000 0.449 145 S N 1.467 117.252 115.700 0.140 0.000 2.368 145 S HA -0.072 4.398 4.470 0.000 0.000 0.225 145 S C 1.980 176.705 174.600 0.207 0.000 1.030 145 S CA 1.002 59.300 58.200 0.164 0.000 0.999 145 S CB -0.207 63.100 63.200 0.178 0.000 0.844 145 S HN 0.342 nan 8.310 nan 0.000 0.459 146 K N 1.158 121.711 120.400 0.255 0.000 2.026 146 K HA 0.059 4.379 4.320 0.000 0.000 0.208 146 K C 1.313 178.097 176.600 0.306 0.000 1.048 146 K CA 0.424 56.930 56.287 0.365 0.000 0.929 146 K CB -1.047 31.647 32.500 0.324 0.000 0.713 146 K HN 0.233 nan 8.250 nan 0.000 0.439 150 A N -0.088 122.471 122.820 -0.435 0.000 1.969 150 A HA 0.008 4.329 4.320 0.000 0.000 0.218 150 A C 0.797 178.143 177.584 -0.396 0.000 1.169 150 A CA 1.395 53.115 52.037 -0.529 0.000 0.635 150 A CB -0.353 18.594 19.000 -0.089 0.000 0.810 150 A HN 0.307 nan 8.150 nan 0.000 0.445 154 A N 1.130 123.911 122.820 -0.065 0.000 1.903 154 A HA -0.035 4.285 4.320 0.000 0.000 0.219 154 A C 1.992 179.550 177.584 -0.043 0.000 1.191 154 A CA 2.795 54.795 52.037 -0.061 0.000 0.638 154 A CB -1.172 17.808 19.000 -0.034 0.000 0.823 154 A HN 0.724 nan 8.150 nan 0.000 0.451 155 A N -0.863 121.939 122.820 -0.030 0.000 1.908 155 A HA -0.192 4.128 4.320 0.000 0.000 0.218 155 A C 2.292 179.863 177.584 -0.022 0.000 1.181 155 A CA 1.818 53.843 52.037 -0.021 0.000 0.627 155 A CB -0.479 18.510 19.000 -0.018 0.000 0.818 155 A HN 0.562 nan 8.150 nan 0.000 0.445 156 R N -0.843 119.638 120.500 -0.031 0.000 2.073 156 R HA -0.126 4.214 4.340 0.000 0.000 0.229 156 R C 2.400 178.688 176.300 -0.021 0.000 1.120 156 R CA 1.488 57.571 56.100 -0.028 0.000 0.967 156 R CB -0.753 29.525 30.300 -0.036 0.000 0.862 156 R HN 0.633 nan 8.270 nan 0.000 0.436 157 C N 1.443 120.711 119.300 -0.052 0.000 2.401 157 C HA -0.117 4.343 4.460 0.000 0.000 0.276 157 C C 2.169 177.137 174.990 -0.037 0.000 1.233 157 C CA 1.482 60.456 59.018 -0.074 0.000 1.753 157 C CB -0.762 26.867 27.740 -0.186 0.000 2.029 157 C HN 0.555 nan 8.230 nan 0.000 0.478 158 E N 0.246 120.431 120.200 -0.026 0.000 2.077 158 E HA -0.205 4.145 4.350 0.000 0.000 0.193 158 E C 2.287 178.889 176.600 0.003 0.000 0.989 158 E CA 1.367 57.759 56.400 -0.013 0.000 0.800 158 E CB -0.149 29.549 29.700 -0.003 0.000 0.746 158 E HN 0.662 nan 8.360 nan 0.000 0.452 159 K N 0.452 120.865 120.400 0.022 0.000 2.063 159 K HA -0.139 4.182 4.320 0.000 0.000 0.208 159 K C 2.141 178.811 176.600 0.117 0.000 1.048 159 K CA 1.104 57.428 56.287 0.061 0.000 0.928 159 K CB -0.112 32.421 32.500 0.054 0.000 0.713 159 K HN 0.138 nan 8.250 nan 0.000 0.442 160 I N 0.956 121.603 120.570 0.128 0.000 2.202 160 I HA -0.270 3.901 4.170 0.000 0.000 0.242 160 I C 2.221 178.409 176.117 0.119 0.000 1.091 160 I CA 1.099 62.516 61.300 0.196 0.000 1.368 160 I CB -0.190 37.954 38.000 0.241 0.000 1.058 160 I HN 0.112 nan 8.210 nan 0.000 0.410 161 L N 0.212 121.460 121.223 0.042 0.000 2.046 161 L HA -0.186 4.154 4.340 0.000 0.000 0.208 161 L C 2.797 179.651 176.870 -0.026 0.000 1.077 161 L CA 1.356 56.168 54.840 -0.048 0.000 0.747 161 L CB -0.555 41.326 42.059 -0.297 0.000 0.896 161 L HN 0.208 nan 8.230 nan 0.000 0.432 162 R N -1.064 119.420 120.500 -0.028 0.000 2.096 162 R HA -0.220 4.120 4.340 0.000 0.000 0.235 162 R C 2.280 178.542 176.300 -0.063 0.000 1.127 162 R CA 1.576 57.660 56.100 -0.027 0.000 0.968 162 R CB -0.568 29.729 30.300 -0.005 0.000 0.861 162 R HN 0.289 nan 8.270 nan 0.000 0.440 163 Y N 0.627 120.752 120.300 -0.292 0.000 2.165 163 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 163 Y C 1.350 176.929 175.900 -0.536 0.000 1.155 163 Y CA 1.370 59.133 58.100 -0.562 0.000 1.164 163 Y CB -0.244 37.496 38.460 -1.201 0.000 0.978 163 Y HN -0.112 nan 8.280 nan 0.000 0.513 164 F N 0.391 120.154 119.950 -0.311 0.000 2.804 164 F HA 0.278 4.806 4.527 0.000 0.000 0.303 164 F C 1.881 177.562 175.800 -0.199 0.000 1.154 164 F CA 0.526 58.330 58.000 -0.327 0.000 1.401 164 F CB -0.270 38.639 39.000 -0.152 0.000 1.106 164 F HN 0.197 nan 8.300 nan 0.000 0.568 165 G N -0.086 108.691 108.800 -0.039 0.000 2.136 165 G HA2 -0.234 3.727 3.960 0.000 0.000 0.242 165 G HA3 -0.234 3.727 3.960 0.000 0.000 0.242 165 G C 0.136 175.062 174.900 0.043 0.000 0.989 165 G CA -0.248 44.843 45.100 -0.014 0.000 0.682 165 G HN 0.239 nan 8.290 nan 0.000 0.522 166 E N 0.388 120.619 120.200 0.052 0.000 2.248 166 E HA 0.424 4.774 4.350 0.000 0.000 0.272 166 E C -0.746 175.863 176.600 0.015 0.000 1.008 166 E CA -0.654 55.793 56.400 0.079 0.000 0.856 166 E CB 1.507 31.214 29.700 0.013 0.000 1.120 166 E HN 0.207 nan 8.360 nan 0.000 0.397 167 D N 2.892 123.342 120.400 0.083 0.000 2.412 167 D HA 0.153 4.793 4.640 0.000 0.000 0.224 167 D C -1.688 174.652 176.300 0.067 0.000 1.093 167 D CA -2.305 51.733 54.000 0.065 0.000 0.850 167 D CB 1.138 41.993 40.800 0.091 0.000 1.046 167 D HN 0.002 nan 8.370 nan 0.000 0.507 168 P HA -0.107 nan 4.420 nan 0.000 0.226 168 P C 1.079 178.448 177.300 0.115 0.000 1.153 168 P CA 0.894 63.982 63.100 -0.020 0.000 0.777 168 P CB -0.057 31.631 31.700 -0.020 0.000 0.794 169 T N -3.246 111.365 114.554 0.096 0.000 3.118 169 T HA 0.081 4.431 4.350 0.000 0.000 0.260 169 T C 0.934 175.695 174.700 0.102 0.000 1.139 169 T CA -0.029 62.127 62.100 0.093 0.000 1.085 169 T CB -0.791 68.114 68.868 0.062 0.000 0.934 169 T HN -0.037 nan 8.240 nan 0.000 0.518 170 L N 1.722 123.030 121.223 0.142 0.000 2.439 170 L HA 0.261 4.601 4.340 0.000 0.000 0.269 170 L C 1.326 178.246 176.870 0.083 0.000 1.179 170 L CA -0.577 54.331 54.840 0.113 0.000 0.828 170 L CB 0.450 42.591 42.059 0.136 0.000 1.106 170 L HN 0.002 nan 8.230 nan 0.000 0.467 171 D N 0.670 121.085 120.400 0.025 0.000 2.149 171 D HA -0.193 4.448 4.640 0.000 0.000 0.198 171 D C 1.938 178.195 176.300 -0.072 0.000 0.990 171 D CA 1.448 55.441 54.000 -0.012 0.000 0.839 171 D CB 0.062 40.849 40.800 -0.022 0.000 0.948 171 D HN 0.544 nan 8.370 nan 0.000 0.460 172 K N -0.589 119.738 120.400 -0.122 0.000 2.209 172 K HA -0.160 4.160 4.320 0.000 0.000 0.204 172 K C 1.835 178.160 176.600 -0.457 0.000 1.048 172 K CA 0.923 57.041 56.287 -0.281 0.000 0.940 172 K CB -0.510 31.788 32.500 -0.335 0.000 0.729 172 K HN 0.278 nan 8.250 nan 0.000 0.451 173 W N 1.523 122.678 121.300 -0.243 0.000 2.488 173 W HA 0.040 4.700 4.660 0.000 0.000 0.304 173 W C 2.675 178.822 176.519 -0.620 0.000 1.175 173 W CA 0.041 57.089 57.345 -0.494 0.000 1.365 173 W CB -0.018 29.245 29.460 -0.329 0.000 1.131 173 W HN -0.007 nan 8.180 nan 0.000 0.520 174 Q N 0.433 120.217 119.800 -0.027 0.000 2.084 174 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 174 Q C 2.259 178.255 176.000 -0.007 0.000 0.978 174 Q CA 2.116 57.944 55.803 0.042 0.000 0.844 174 Q CB -1.320 27.473 28.738 0.091 0.000 0.898 174 Q HN 0.392 nan 8.270 nan 0.000 0.426 175 S N 0.406 116.070 115.700 -0.060 0.000 2.382 175 S HA -0.187 4.283 4.470 0.000 0.000 0.228 175 S C 1.914 176.472 174.600 -0.069 0.000 1.027 175 S CA 1.411 59.578 58.200 -0.054 0.000 0.991 175 S CB -0.156 63.004 63.200 -0.068 0.000 0.823 175 S HN 0.272 nan 8.310 nan 0.000 0.469 176 E N 1.109 121.208 120.200 -0.168 0.000 2.047 176 E HA -0.048 4.302 4.350 0.000 0.000 0.191 176 E C 1.528 178.141 176.600 0.021 0.000 0.987 176 E CA 1.297 57.610 56.400 -0.145 0.000 0.799 176 E CB -0.582 28.945 29.700 -0.289 0.000 0.752 176 E HN 0.535 nan 8.360 nan 0.000 0.449 177 F N 1.244 121.240 119.950 0.078 0.000 2.134 177 F HA -0.024 4.504 4.527 0.000 0.000 0.299 177 F C 2.215 178.000 175.800 -0.026 0.000 1.097 177 F CA 1.325 59.349 58.000 0.039 0.000 1.264 177 F CB -0.904 38.125 39.000 0.050 0.000 1.001 177 F HN 0.148 nan 8.300 nan 0.000 0.479 178 E N 0.209 120.505 120.200 0.159 0.000 2.077 178 E HA -0.228 4.123 4.350 0.000 0.000 0.193 178 E C 2.233 178.851 176.600 0.029 0.000 0.989 178 E CA 1.267 57.701 56.400 0.057 0.000 0.800 178 E CB -0.223 29.497 29.700 0.035 0.000 0.746 178 E HN 0.298 nan 8.360 nan 0.000 0.452 179 K N 1.058 121.487 120.400 0.049 0.000 2.032 179 K HA -0.185 4.135 4.320 0.000 0.000 0.209 179 K C 2.097 178.771 176.600 0.123 0.000 1.048 179 K CA 1.293 57.629 56.287 0.082 0.000 0.927 179 K CB -0.137 32.413 32.500 0.082 0.000 0.712 179 K HN 0.088 nan 8.250 nan 0.000 0.441 180 I N 0.814 121.443 120.570 0.099 0.000 2.179 180 I HA -0.289 3.881 4.170 0.000 0.000 0.242 180 I C 2.523 178.694 176.117 0.091 0.000 1.088 180 I CA 1.338 62.697 61.300 0.098 0.000 1.357 180 I CB -0.231 37.878 38.000 0.183 0.000 1.051 180 I HN 0.183 nan 8.210 nan 0.000 0.409 181 R N 0.116 120.605 120.500 -0.018 0.000 2.115 181 R HA -0.149 4.192 4.340 0.000 0.000 0.230 181 R C 2.413 178.707 176.300 -0.011 0.000 1.111 181 R CA 0.939 56.975 56.100 -0.106 0.000 0.976 181 R CB -0.345 29.798 30.300 -0.261 0.000 0.870 181 R HN 0.364 nan 8.270 nan 0.000 0.445 182 R N 0.179 120.645 120.500 -0.058 0.000 2.075 182 R HA -0.138 4.203 4.340 0.000 0.000 0.232 182 R C 1.341 177.526 176.300 -0.192 0.000 1.126 182 R CA 1.686 57.698 56.100 -0.148 0.000 0.963 182 R CB -0.056 30.096 30.300 -0.246 0.000 0.858 182 R HN 0.362 nan 8.270 nan 0.000 0.435 183 H N -1.727 117.297 119.070 -0.076 0.000 2.465 183 H HA 0.193 4.749 4.556 0.000 0.000 0.289 183 H C 1.126 176.458 175.328 0.005 0.000 1.022 183 H CA 1.009 56.969 56.048 -0.146 0.000 1.340 183 H CB 0.661 30.069 29.762 -0.589 0.000 1.437 183 H HN 0.580 nan 8.280 nan 0.000 0.539 184 G N -0.519 108.387 108.800 0.176 0.000 2.157 184 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 184 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 184 G C -0.225 174.860 174.900 0.309 0.000 0.979 184 G CA 0.557 45.826 45.100 0.282 0.000 0.650 184 G HN 0.625 nan 8.290 nan 0.000 0.529 185 Y N -3.096 117.326 120.300 0.203 0.000 2.689 185 Y HA 0.810 5.360 4.550 0.000 0.000 0.333 185 Y C -0.337 175.644 175.900 0.135 0.000 1.208 185 Y CA -1.323 56.854 58.100 0.129 0.000 1.055 185 Y CB 0.540 39.041 38.460 0.069 0.000 1.304 185 Y HN 1.050 nan 8.280 nan 0.000 0.455 186 A N 1.064 124.035 122.820 0.250 0.000 2.380 186 A HA 0.885 5.205 4.320 0.000 0.000 0.315 186 A C -1.765 175.954 177.584 0.224 0.000 1.101 186 A CA -0.907 51.222 52.037 0.153 0.000 0.771 186 A CB 1.685 20.776 19.000 0.152 0.000 1.287 186 A HN 0.853 nan 8.150 nan 0.000 0.436 187 V N 1.355 121.353 119.914 0.141 0.000 2.656 187 V HA 0.757 4.877 4.120 0.000 0.000 0.307 187 V C -0.043 176.090 176.094 0.065 0.000 1.051 187 V CA -0.208 62.160 62.300 0.115 0.000 0.893 187 V CB 1.855 33.746 31.823 0.113 0.000 0.999 187 V HN 1.258 nan 8.190 nan 0.000 0.426 188 S N 1.633 117.368 115.700 0.058 0.000 2.569 188 S HA 0.902 5.372 4.470 0.000 0.000 0.280 188 S C -0.601 174.024 174.600 0.041 0.000 1.111 188 S CA -0.610 57.617 58.200 0.045 0.000 0.887 188 S CB 2.294 65.533 63.200 0.064 0.000 1.095 188 S HN 1.021 nan 8.310 nan 0.000 0.476 189 T N -1.756 112.815 114.554 0.029 0.000 2.937 189 T HA 0.669 5.020 4.350 0.000 0.000 0.297 189 T C 0.099 174.814 174.700 0.026 0.000 0.991 189 T CA -0.373 61.745 62.100 0.029 0.000 0.990 189 T CB 0.790 69.668 68.868 0.017 0.000 0.991 189 T HN 1.314 nan 8.240 nan 0.000 0.440 190 S N 1.448 117.170 115.700 0.037 0.000 3.561 190 S HA -0.180 4.290 4.470 0.000 0.000 0.318 190 S C 1.188 175.801 174.600 0.021 0.000 1.181 190 S CA 1.276 59.493 58.200 0.029 0.000 0.916 190 S CB -1.511 61.700 63.200 0.017 0.000 0.966 190 S HN 0.931 nan 8.310 nan 0.000 0.550 191 E N -0.431 119.789 120.200 0.032 0.000 2.299 191 E HA 0.096 4.446 4.350 0.000 0.000 0.193 191 E C 1.718 178.328 176.600 0.016 0.000 0.998 191 E CA 1.083 57.496 56.400 0.022 0.000 0.851 191 E CB 0.085 29.805 29.700 0.033 0.000 0.795 191 E HN 0.677 nan 8.360 nan 0.000 0.492 192 I N -0.026 120.562 120.570 0.029 0.000 3.366 192 I HA 0.051 4.221 4.170 0.000 0.000 0.267 192 I C 0.126 176.231 176.117 -0.020 0.000 1.149 192 I CA 0.174 61.468 61.300 -0.010 0.000 1.436 192 I CB 0.680 38.669 38.000 -0.018 0.000 1.379 192 I HN -0.171 nan 8.210 nan 0.000 0.460 193 D N 1.938 122.346 120.400 0.012 0.000 2.502 193 D HA 0.316 4.957 4.640 0.000 0.000 0.249 193 D C -2.525 173.789 176.300 0.023 0.000 1.092 193 D CA -1.347 52.659 54.000 0.010 0.000 0.839 193 D CB 1.866 42.681 40.800 0.025 0.000 1.264 193 D HN -0.156 nan 8.370 nan 0.000 0.511 194 P HA 0.130 nan 4.420 nan 0.000 0.264 194 P C 0.961 178.275 177.300 0.023 0.000 1.193 194 P CA 0.513 63.622 63.100 0.015 0.000 0.763 194 P CB 0.602 32.306 31.700 0.007 0.000 0.810 195 G N 1.256 110.073 108.800 0.028 0.000 2.176 195 G HA2 -0.191 3.770 3.960 0.000 0.000 0.253 195 G HA3 -0.191 3.770 3.960 0.000 0.000 0.253 195 G C -0.040 174.889 174.900 0.048 0.000 0.979 195 G CA -0.052 45.069 45.100 0.036 0.000 0.641 195 G HN 0.528 nan 8.290 nan 0.000 0.530 196 V N 0.886 120.831 119.914 0.053 0.000 2.555 196 V HA 0.773 4.893 4.120 0.000 0.000 0.302 196 V C 0.334 176.470 176.094 0.070 0.000 1.038 196 V CA -0.313 62.027 62.300 0.068 0.000 0.887 196 V CB 1.856 33.731 31.823 0.087 0.000 0.991 196 V HN 0.315 nan 8.190 nan 0.000 0.434 197 S N 1.782 117.520 115.700 0.064 0.000 2.621 197 S HA 0.865 5.336 4.470 0.000 0.000 0.302 197 S C 0.169 174.802 174.600 0.056 0.000 1.093 197 S CA -0.448 57.786 58.200 0.056 0.000 1.017 197 S CB 1.953 65.175 63.200 0.038 0.000 1.077 197 S HN 1.118 nan 8.310 nan 0.000 0.517 198 G N 0.576 109.407 108.800 0.051 0.000 2.542 198 G HA2 0.740 4.700 3.960 0.000 0.000 0.311 198 G HA3 0.740 4.700 3.960 0.000 0.000 0.311 198 G C -1.354 173.564 174.900 0.029 0.000 1.298 198 G CA -0.536 44.578 45.100 0.024 0.000 0.973 198 G HN 0.615 nan 8.290 nan 0.000 0.487 199 I N 1.143 121.719 120.570 0.010 0.000 2.499 199 I HA 0.509 4.679 4.170 0.000 0.000 0.288 199 I C -0.305 175.828 176.117 0.026 0.000 1.048 199 I CA -0.619 60.702 61.300 0.034 0.000 1.062 199 I CB 2.330 40.327 38.000 -0.004 0.000 1.238 199 I HN 0.482 nan 8.210 nan 0.000 0.426 200 S N 4.432 120.180 115.700 0.080 0.000 2.546 200 S HA 0.926 5.397 4.470 0.000 0.000 0.274 200 S C -1.334 173.332 174.600 0.111 0.000 1.121 200 S CA -0.360 57.875 58.200 0.059 0.000 0.887 200 S CB 1.886 65.105 63.200 0.033 0.000 1.094 200 S HN 0.728 nan 8.310 nan 0.000 0.474 201 A N 4.067 126.923 122.820 0.060 0.000 2.435 201 A HA 0.932 5.253 4.320 0.000 0.000 0.304 201 A C -3.058 174.501 177.584 -0.043 0.000 1.064 201 A CA -1.821 50.242 52.037 0.044 0.000 0.727 201 A CB 1.600 20.633 19.000 0.054 0.000 1.284 201 A HN 0.582 nan 8.150 nan 0.000 0.415 202 P HA 0.433 nan 4.420 nan 0.000 0.278 202 P C -0.409 176.802 177.300 -0.148 0.000 1.238 202 P CA -0.055 62.899 63.100 -0.243 0.000 0.794 202 P CB 1.291 32.588 31.700 -0.673 0.000 0.955 206 G N 2.322 111.129 108.800 0.012 0.000 2.591 206 G HA2 -0.418 3.542 3.960 0.000 0.000 0.298 206 G HA3 -0.418 3.542 3.960 0.000 0.000 0.298 206 G C 0.548 175.463 174.900 0.025 0.000 1.195 206 G CA 0.739 45.849 45.100 0.016 0.000 0.989 206 G HN 1.171 nan 8.290 nan 0.000 0.551 207 S N 0.134 115.850 115.700 0.027 0.000 2.593 207 S HA 0.302 4.772 4.470 0.000 0.000 0.217 207 S C 0.759 175.384 174.600 0.041 0.000 0.966 207 S CA 1.394 59.617 58.200 0.039 0.000 0.914 207 S CB 0.227 63.446 63.200 0.031 0.000 0.776 207 S HN 0.793 nan 8.310 nan 0.000 0.523 208 K N 1.434 121.852 120.400 0.029 0.000 2.211 208 K HA 0.405 4.725 4.320 0.000 0.000 0.275 208 K C -0.720 175.896 176.600 0.027 0.000 1.024 208 K CA -0.974 55.328 56.287 0.025 0.000 0.887 208 K CB 0.807 33.316 32.500 0.014 0.000 1.084 208 K HN 0.261 nan 8.250 nan 0.000 0.463 209 L N 7.158 128.401 121.223 0.033 0.000 2.418 209 L HA 0.170 4.511 4.340 0.000 0.000 0.274 209 L C 0.593 177.467 176.870 0.007 0.000 1.135 209 L CA 0.466 55.320 54.840 0.022 0.000 0.870 209 L CB 0.514 42.600 42.059 0.046 0.000 1.154 209 L HN 0.831 nan 8.230 nan 0.000 0.462 210 I N 1.652 122.227 120.570 0.008 0.000 4.032 210 I HA 0.641 4.811 4.170 0.000 0.000 0.313 210 I C 0.739 176.847 176.117 -0.015 0.000 1.272 210 I CA 0.386 61.696 61.300 0.016 0.000 1.307 210 I CB 0.210 38.241 38.000 0.051 0.000 1.155 210 I HN 0.653 nan 8.210 nan 0.000 0.431 211 G N 1.075 109.857 108.800 -0.031 0.000 2.428 211 G HA2 0.710 4.670 3.960 0.000 0.000 0.305 211 G HA3 0.710 4.670 3.960 0.000 0.000 0.305 211 G C -2.092 172.742 174.900 -0.110 0.000 1.260 211 G CA -0.139 44.856 45.100 -0.175 0.000 0.853 211 G HN 0.485 nan 8.290 nan 0.000 0.480 212 A N -0.772 121.939 122.820 -0.182 0.000 2.549 212 A HA 0.726 5.046 4.320 0.000 0.000 0.297 212 A C -1.334 176.259 177.584 0.015 0.000 1.061 212 A CA -0.511 51.492 52.037 -0.057 0.000 0.690 212 A CB 1.460 20.420 19.000 -0.067 0.000 1.287 212 A HN 0.735 nan 8.150 nan 0.000 0.402 213 I N 1.423 122.033 120.570 0.066 0.000 2.392 213 I HA 0.635 4.805 4.170 0.000 0.000 0.295 213 I C 0.437 176.557 176.117 0.005 0.000 0.985 213 I CA -0.017 61.329 61.300 0.077 0.000 1.221 213 I CB 1.457 39.501 38.000 0.073 0.000 1.366 213 I HN 0.631 nan 8.210 nan 0.000 0.467 214 S N 4.643 120.325 115.700 -0.030 0.000 2.546 214 S HA 0.768 5.238 4.470 0.000 0.000 0.274 214 S C -0.801 173.755 174.600 -0.073 0.000 1.121 214 S CA -0.381 57.774 58.200 -0.075 0.000 0.887 214 S CB 1.850 64.946 63.200 -0.173 0.000 1.094 214 S HN 0.272 nan 8.310 nan 0.000 0.474 218 P HA 0.277 nan 4.420 nan 0.000 0.265 218 P C 1.056 178.400 177.300 0.075 0.000 1.193 218 P CA 0.798 63.943 63.100 0.074 0.000 0.765 218 P CB 1.009 32.764 31.700 0.092 0.000 0.823 219 A N 3.066 125.929 122.820 0.071 0.000 1.986 219 A HA -0.277 4.043 4.320 0.000 0.000 0.220 219 A C 2.123 179.744 177.584 0.062 0.000 1.171 219 A CA 2.133 54.203 52.037 0.056 0.000 0.640 219 A CB -1.768 17.262 19.000 0.050 0.000 0.811 219 A HN 0.720 nan 8.150 nan 0.000 0.451 220 H N -0.374 118.702 119.070 0.010 0.000 2.352 220 H HA -0.071 4.485 4.556 0.001 0.000 0.299 220 H C 2.195 177.527 175.328 0.007 0.000 1.097 220 H CA 2.239 58.292 56.048 0.008 0.000 1.311 220 H CB -0.015 29.752 29.762 0.008 0.000 1.377 220 H HN 0.469 nan 8.280 nan 0.000 0.504 221 R N -0.776 119.727 120.500 0.005 0.000 2.140 221 R HA 0.036 4.376 4.340 0.000 0.000 0.213 221 R C 2.358 178.632 176.300 -0.045 0.000 1.059 221 R CA 0.906 56.982 56.100 -0.041 0.000 1.000 221 R CB 0.168 30.489 30.300 0.035 0.000 0.910 221 R HN 0.198 nan 8.270 nan 0.000 0.455 222 V N 1.716 121.619 119.914 -0.018 0.000 2.407 222 V HA -0.209 3.911 4.120 0.000 0.000 0.248 222 V C 1.839 177.912 176.094 -0.036 0.000 1.055 222 V CA 1.726 64.015 62.300 -0.018 0.000 1.049 222 V CB -0.416 31.407 31.823 0.000 0.000 0.662 222 V HN 0.328 nan 8.190 nan 0.000 0.455 223 E N 0.028 120.197 120.200 -0.052 0.000 2.209 223 E HA -0.165 4.185 4.350 0.000 0.000 0.196 223 E C 2.118 178.675 176.600 -0.071 0.000 0.993 223 E CA 1.466 57.830 56.400 -0.060 0.000 0.819 223 E CB -0.101 29.556 29.700 -0.071 0.000 0.745 223 E HN 0.507 nan 8.360 nan 0.000 0.477 224 S N -0.077 115.569 115.700 -0.090 0.000 2.524 224 S HA 0.131 4.601 4.470 0.000 0.000 0.215 224 S C 0.776 175.346 174.600 -0.050 0.000 0.986 224 S CA -0.118 58.036 58.200 -0.078 0.000 0.911 224 S CB 0.372 63.509 63.200 -0.104 0.000 0.805 224 S HN 0.214 nan 8.310 nan 0.000 0.501 225 N N 0.513 119.187 118.700 -0.043 0.000 2.307 225 N HA 0.154 4.894 4.740 0.000 0.000 0.248 225 N C 0.818 176.308 175.510 -0.034 0.000 1.322 225 N CA -0.033 52.999 53.050 -0.030 0.000 0.861 225 N CB 0.624 39.102 38.487 -0.015 0.000 1.303 225 N HN 0.227 nan 8.380 nan 0.000 0.498 226 K N 1.315 121.690 120.400 -0.041 0.000 2.002 226 K HA -0.188 4.132 4.320 0.000 0.000 0.209 226 K C 1.940 178.493 176.600 -0.079 0.000 1.048 226 K CA 1.589 57.847 56.287 -0.049 0.000 0.930 226 K CB 0.294 32.772 32.500 -0.036 0.000 0.714 226 K HN -0.037 nan 8.250 nan 0.000 0.438 227 Q N 1.021 120.776 119.800 -0.076 0.000 2.124 227 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 227 Q C 2.027 177.947 176.000 -0.134 0.000 0.977 227 Q CA 1.622 57.363 55.803 -0.104 0.000 0.850 227 Q CB -0.173 28.521 28.738 -0.073 0.000 0.901 227 Q HN 0.269 nan 8.270 nan 0.000 0.429 228 R N -0.153 120.284 120.500 -0.104 0.000 2.083 228 R HA -0.142 4.198 4.340 0.000 0.000 0.237 228 R C 2.128 178.373 176.300 -0.092 0.000 1.137 228 R CA 1.853 57.882 56.100 -0.118 0.000 0.951 228 R CB -0.428 29.856 30.300 -0.026 0.000 0.851 228 R HN 0.434 nan 8.270 nan 0.000 0.434 229 I N 0.676 121.222 120.570 -0.039 0.000 2.179 229 I HA -0.291 3.879 4.170 0.000 0.000 0.242 229 I C 2.386 178.451 176.117 -0.087 0.000 1.088 229 I CA 1.250 62.542 61.300 -0.014 0.000 1.357 229 I CB -0.254 37.736 38.000 -0.018 0.000 1.051 229 I HN 0.223 nan 8.210 nan 0.000 0.409 230 I N 0.592 121.049 120.570 -0.188 0.000 2.118 230 I HA -0.346 3.824 4.170 0.000 0.000 0.241 230 I C 2.504 178.450 176.117 -0.286 0.000 1.070 230 I CA 1.720 62.803 61.300 -0.361 0.000 1.327 230 I CB -0.378 37.277 38.000 -0.575 0.000 1.034 230 I HN 0.207 nan 8.210 nan 0.000 0.405 231 L N -0.507 120.567 121.223 -0.248 0.000 2.046 231 L HA -0.247 4.093 4.340 0.000 0.000 0.208 231 L C 2.717 179.491 176.870 -0.159 0.000 1.077 231 L CA 1.246 55.952 54.840 -0.222 0.000 0.747 231 L CB -0.912 40.985 42.059 -0.271 0.000 0.896 231 L HN 0.365 nan 8.230 nan 0.000 0.432 232 H N -1.003 118.022 119.070 -0.076 0.000 2.423 232 H HA -0.062 4.494 4.556 0.000 0.000 0.297 232 H C 2.384 177.680 175.328 -0.053 0.000 1.075 232 H CA 1.249 57.264 56.048 -0.054 0.000 1.342 232 H CB -0.048 29.687 29.762 -0.046 0.000 1.395 232 H HN 0.129 nan 8.280 nan 0.000 0.530 233 V N 1.057 120.999 119.914 0.047 0.000 2.307 233 V HA -0.205 3.916 4.120 0.000 0.000 0.245 233 V C 2.759 178.855 176.094 0.003 0.000 1.045 233 V CA 1.118 63.423 62.300 0.010 0.000 1.024 233 V CB -0.586 31.224 31.823 -0.022 0.000 0.651 233 V HN 0.229 nan 8.190 nan 0.000 0.449 234 L N -0.284 120.925 121.223 -0.024 0.000 2.012 234 L HA -0.287 4.053 4.340 0.000 0.000 0.210 234 L C 2.668 179.543 176.870 0.009 0.000 1.073 234 L CA 2.172 57.011 54.840 -0.001 0.000 0.748 234 L CB -0.603 41.449 42.059 -0.012 0.000 0.891 234 L HN 0.419 nan 8.230 nan 0.000 0.431 235 Q N -0.146 119.663 119.800 0.015 0.000 2.084 235 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 235 Q C 2.265 178.279 176.000 0.024 0.000 0.978 235 Q CA 1.853 57.674 55.803 0.029 0.000 0.844 235 Q CB -0.084 28.696 28.738 0.069 0.000 0.898 235 Q HN 0.525 nan 8.270 nan 0.000 0.426 236 A N 0.825 123.660 122.820 0.026 0.000 1.877 236 A HA -0.134 4.186 4.320 0.000 0.000 0.216 236 A C 2.310 179.893 177.584 -0.002 0.000 1.186 236 A CA 1.831 53.872 52.037 0.007 0.000 0.620 236 A CB -1.117 17.887 19.000 0.007 0.000 0.822 236 A HN 0.574 nan 8.150 nan 0.000 0.443 237 A N -0.454 122.370 122.820 0.007 0.000 1.902 237 A HA -0.174 4.147 4.320 0.000 0.000 0.217 237 A C 2.240 179.820 177.584 -0.007 0.000 1.181 237 A CA 1.844 53.883 52.037 0.004 0.000 0.623 237 A CB -0.482 18.519 19.000 0.002 0.000 0.818 237 A HN 0.547 nan 8.150 nan 0.000 0.443 238 R N -0.374 120.124 120.500 -0.004 0.000 2.152 238 R HA -0.038 4.303 4.340 0.000 0.000 0.232 238 R C 1.968 178.263 176.300 -0.009 0.000 1.117 238 R CA 1.210 57.307 56.100 -0.005 0.000 0.981 238 R CB -0.326 29.976 30.300 0.004 0.000 0.870 238 R HN 0.436 nan 8.270 nan 0.000 0.451 239 A N 0.214 123.027 122.820 -0.012 0.000 2.167 239 A HA 0.132 4.452 4.320 0.000 0.000 0.214 239 A C 0.783 178.347 177.584 -0.032 0.000 1.151 239 A CA 0.454 52.480 52.037 -0.019 0.000 0.735 239 A CB -0.013 18.975 19.000 -0.019 0.000 0.802 239 A HN 0.217 nan 8.150 nan 0.000 0.467 240 L N 0.000 121.201 121.223 -0.037 0.000 2.949 240 L HA 0.000 4.340 4.340 0.000 0.000 0.249 240 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 240 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502