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 2h30_1_A DATA FIRST_RESID 32 DATA SEQUENCE ATVPHTXSTX KTADNRPASV YLKKDKPTLI KFWASWCPLC LSELGQAEKW DATA SEQUENCE AQDAKFSSAN LITVASPGFL HEKKDGEFQK WYAGLNYPKL PVVTDNGGTI DATA SEQUENCE AQNLNISVYP SWALIGKDGD VQRIVKGSIN EAQALALIRN PNADLGSLKH DATA SEQUENCE S 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.618 177.584 0.057 0.000 1.274 32 A CA 0.000 52.061 52.037 0.040 0.000 0.836 32 A CB 0.000 19.087 19.000 0.146 0.000 0.831 33 T N -0.591 114.007 114.554 0.072 0.000 2.828 33 T HA 0.461 4.811 4.350 0.000 0.000 0.290 33 T C 1.383 176.141 174.700 0.097 0.000 1.019 33 T CA 0.133 62.278 62.100 0.075 0.000 1.031 33 T CB 0.785 69.697 68.868 0.073 0.000 1.001 33 T HN 1.173 nan 8.240 nan 0.000 0.531 34 V N 2.353 122.315 119.914 0.080 0.000 2.287 34 V HA -0.093 4.027 4.120 0.000 0.000 0.248 34 V C -0.372 175.766 176.094 0.072 0.000 1.053 34 V CA 1.816 64.163 62.300 0.078 0.000 1.027 34 V CB -1.791 30.087 31.823 0.093 0.000 0.646 34 V HN 0.787 nan 8.190 nan 0.000 0.447 35 P HA -0.163 nan 4.420 nan 0.000 0.218 35 P C 1.534 178.875 177.300 0.069 0.000 1.149 35 P CA 1.627 64.768 63.100 0.069 0.000 0.817 35 P CB -0.087 31.658 31.700 0.075 0.000 0.785 36 H N -0.670 118.411 119.070 0.019 0.000 2.353 36 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 36 H C 0.529 175.862 175.328 0.009 0.000 1.090 36 H CA 1.440 57.496 56.048 0.013 0.000 1.327 36 H CB -0.813 28.956 29.762 0.010 0.000 1.383 36 H HN -0.036 nan 8.280 nan 0.000 0.508 43 T N -2.089 112.507 114.554 0.070 0.000 2.810 43 T HA 0.462 4.812 4.350 0.000 0.000 0.277 43 T C 1.217 175.971 174.700 0.091 0.000 0.973 43 T CA 0.037 62.178 62.100 0.068 0.000 0.949 43 T CB 1.215 70.156 68.868 0.121 0.000 1.075 43 T HN 0.617 nan 8.240 nan 0.000 0.537 44 A N 0.432 123.323 122.820 0.118 0.000 2.121 44 A HA 0.017 4.337 4.320 0.000 0.000 0.218 44 A C 1.645 179.341 177.584 0.186 0.000 1.154 44 A CA 1.518 53.676 52.037 0.201 0.000 0.679 44 A CB -1.053 18.117 19.000 0.285 0.000 0.795 44 A HN 0.960 nan 8.150 nan 0.000 0.458 45 D N -2.631 117.862 120.400 0.155 0.000 2.340 45 D HA 0.061 4.701 4.640 0.000 0.000 0.217 45 D C 0.347 176.703 176.300 0.094 0.000 1.081 45 D CA 0.242 54.314 54.000 0.120 0.000 0.842 45 D CB -0.272 40.597 40.800 0.114 0.000 0.934 45 D HN 0.236 nan 8.370 nan 0.000 0.511 46 N N -0.291 118.465 118.700 0.094 0.000 2.984 46 N HA -0.175 4.565 4.740 0.000 0.000 0.227 46 N C -0.050 175.498 175.510 0.064 0.000 0.903 46 N CA 1.012 54.104 53.050 0.071 0.000 0.995 46 N CB -1.188 37.333 38.487 0.057 0.000 1.065 46 N HN 0.681 nan 8.380 nan 0.000 0.585 47 R N 1.133 121.682 120.500 0.082 0.000 2.637 47 R HA 0.487 4.827 4.340 0.000 0.000 0.269 47 R C -2.637 173.708 176.300 0.074 0.000 1.089 47 R CA -0.971 55.172 56.100 0.070 0.000 1.177 47 R CB 0.132 30.479 30.300 0.078 0.000 1.091 47 R HN -0.170 nan 8.270 nan 0.000 0.540 48 P HA 0.021 nan 4.420 nan 0.000 0.267 48 P C -0.207 177.142 177.300 0.083 0.000 1.209 48 P CA 0.299 63.421 63.100 0.037 0.000 0.763 48 P CB 1.217 32.919 31.700 0.003 0.000 0.816 49 A N 3.604 126.484 122.820 0.099 0.000 2.024 49 A HA -0.197 4.123 4.320 0.000 0.000 0.220 49 A C 2.114 179.796 177.584 0.164 0.000 1.164 49 A CA 2.156 54.297 52.037 0.173 0.000 0.643 49 A CB -1.525 17.519 19.000 0.074 0.000 0.806 49 A HN 0.587 nan 8.150 nan 0.000 0.451 50 S N 0.337 116.073 115.700 0.060 0.000 2.442 50 S HA -0.159 4.311 4.470 0.000 0.000 0.236 50 S C 1.767 176.368 174.600 0.001 0.000 1.007 50 S CA 1.412 59.630 58.200 0.031 0.000 0.965 50 S CB -1.407 61.793 63.200 -0.000 0.000 0.773 50 S HN 1.162 nan 8.310 nan 0.000 0.504 51 V N -1.766 118.102 119.914 -0.077 0.000 2.594 51 V HA -0.077 4.043 4.120 0.000 0.000 0.253 51 V C 1.950 177.877 176.094 -0.277 0.000 1.069 51 V CA 1.180 63.345 62.300 -0.225 0.000 1.082 51 V CB -1.561 30.048 31.823 -0.357 0.000 0.680 51 V HN 0.493 nan 8.190 nan 0.000 0.469 52 Y N 0.363 120.670 120.300 0.012 0.000 2.523 52 Y HA 0.404 4.954 4.550 -0.000 0.000 0.279 52 Y C 1.608 177.521 175.900 0.023 0.000 1.139 52 Y CA 0.210 58.321 58.100 0.018 0.000 1.296 52 Y CB -0.055 38.413 38.460 0.013 0.000 1.045 52 Y HN 0.215 nan 8.280 nan 0.000 0.538 53 L N 1.778 123.080 121.223 0.132 0.000 2.796 53 L HA 0.136 4.476 4.340 0.000 0.000 0.235 53 L C -0.076 176.834 176.870 0.068 0.000 1.344 53 L CA -0.475 54.425 54.840 0.100 0.000 1.245 53 L CB -0.423 41.684 42.059 0.080 0.000 1.556 53 L HN -0.104 nan 8.230 nan 0.000 0.423 54 K N 1.515 121.956 120.400 0.069 0.000 2.527 54 K HA 0.081 4.401 4.320 0.000 0.000 0.278 54 K C 0.370 176.998 176.600 0.047 0.000 0.981 54 K CA 0.019 56.335 56.287 0.048 0.000 1.009 54 K CB 0.482 33.012 32.500 0.051 0.000 0.895 54 K HN 0.091 nan 8.250 nan 0.000 0.493 55 K N 1.823 122.244 120.400 0.035 0.000 2.258 55 K HA -0.013 4.307 4.320 0.000 0.000 0.264 55 K C -0.025 176.596 176.600 0.034 0.000 1.007 55 K CA 0.073 56.381 56.287 0.034 0.000 0.941 55 K CB 0.315 32.831 32.500 0.026 0.000 0.966 55 K HN 0.563 nan 8.250 nan 0.000 0.480 56 D N 0.359 120.778 120.400 0.033 0.000 3.041 56 D HA -0.172 4.468 4.640 0.000 0.000 0.220 56 D C -0.561 175.759 176.300 0.034 0.000 1.157 56 D CA 1.273 55.291 54.000 0.030 0.000 0.876 56 D CB -0.574 40.240 40.800 0.024 0.000 1.107 56 D HN 0.458 nan 8.370 nan 0.000 0.422 57 K N 0.173 120.600 120.400 0.044 0.000 2.422 57 K HA 0.451 4.771 4.320 0.000 0.000 0.251 57 K C -2.472 174.163 176.600 0.059 0.000 0.933 57 K CA -1.577 54.741 56.287 0.052 0.000 0.798 57 K CB 3.140 35.678 32.500 0.064 0.000 1.238 57 K HN -0.176 nan 8.250 nan 0.000 0.428 58 P HA 0.104 nan 4.420 nan 0.000 0.274 58 P C -0.756 176.600 177.300 0.094 0.000 1.256 58 P CA -0.290 62.854 63.100 0.073 0.000 0.795 58 P CB 0.656 32.396 31.700 0.068 0.000 1.038 59 T N 1.269 115.885 114.554 0.104 0.000 2.812 59 T HA 0.412 4.762 4.350 0.000 0.000 0.282 59 T C -0.600 174.189 174.700 0.148 0.000 0.990 59 T CA -0.310 61.860 62.100 0.117 0.000 0.960 59 T CB 0.695 69.621 68.868 0.095 0.000 0.948 59 T HN 0.213 nan 8.240 nan 0.000 0.438 60 L N 5.169 126.504 121.223 0.187 0.000 2.280 60 L HA 0.661 5.001 4.340 0.000 0.000 0.287 60 L C -1.191 175.838 176.870 0.265 0.000 1.023 60 L CA -0.439 54.568 54.840 0.280 0.000 0.819 60 L CB 0.350 42.611 42.059 0.338 0.000 1.212 60 L HN 0.620 nan 8.230 nan 0.000 0.420 61 I N 5.012 125.719 120.570 0.229 0.000 2.406 61 I HA 0.398 4.568 4.170 0.000 0.000 0.290 61 I C -0.286 175.680 176.117 -0.251 0.000 0.999 61 I CA -0.712 60.543 61.300 -0.074 0.000 1.124 61 I CB 1.613 39.483 38.000 -0.217 0.000 1.289 61 I HN 0.548 nan 8.210 nan 0.000 0.441 62 K N 6.583 126.597 120.400 -0.642 0.000 2.240 62 K HA 0.488 4.808 4.320 0.000 0.000 0.271 62 K C -1.387 174.819 176.600 -0.657 0.000 1.018 62 K CA -0.448 55.166 56.287 -1.121 0.000 0.874 62 K CB 0.806 32.413 32.500 -1.488 0.000 1.098 62 K HN 0.295 nan 8.250 nan 0.000 0.458 63 F N 5.390 125.145 119.950 -0.325 0.000 2.404 63 F HA 0.467 4.994 4.527 -0.000 0.000 0.339 63 F C 0.111 175.765 175.800 -0.244 0.000 1.105 63 F CA -0.094 57.803 58.000 -0.173 0.000 1.087 63 F CB 0.781 39.817 39.000 0.060 0.000 1.143 63 F HN 0.508 nan 8.300 nan 0.000 0.491 64 W N 1.330 122.222 121.300 -0.680 0.000 2.988 64 W HA 0.868 5.529 4.660 0.000 0.000 0.355 64 W C -2.067 173.703 176.519 -1.249 0.000 1.233 64 W CA -1.817 54.952 57.345 -0.960 0.000 1.176 64 W CB 1.211 30.341 29.460 -0.550 0.000 1.477 64 W HN 0.728 nan 8.180 nan 0.000 0.582 65 A N 0.600 122.845 122.820 -0.958 0.000 2.539 65 A HA 0.528 4.848 4.320 0.000 0.000 0.296 65 A C 0.635 177.896 177.584 -0.537 0.000 1.073 65 A CA 0.094 51.481 52.037 -1.084 0.000 0.700 65 A CB 1.396 19.379 19.000 -1.695 0.000 1.296 65 A HN 1.050 nan 8.150 nan 0.000 0.405 66 S N 0.336 115.747 115.700 -0.481 0.000 2.419 66 S HA -0.134 4.336 4.470 0.000 0.000 0.233 66 S C 1.223 175.709 174.600 -0.190 0.000 1.016 66 S CA 1.512 59.519 58.200 -0.322 0.000 0.974 66 S CB -0.551 62.021 63.200 -1.047 0.000 0.786 66 S HN 1.069 nan 8.310 nan 0.000 0.492 67 W N 0.270 121.538 121.300 -0.053 0.000 3.256 67 W HA 0.458 5.118 4.660 -0.000 0.000 0.269 67 W C 0.355 176.910 176.519 0.060 0.000 1.310 67 W CA -0.808 56.528 57.345 -0.016 0.000 1.673 67 W CB -1.024 28.423 29.460 -0.022 0.000 1.115 67 W HN 0.320 nan 8.180 nan 0.000 0.686 68 C N 6.039 125.400 119.300 0.102 0.000 2.223 68 C HA 0.303 4.763 4.460 0.000 0.000 0.324 68 C C -0.036 175.038 174.990 0.140 0.000 1.196 68 C CA -2.180 56.943 59.018 0.175 0.000 1.628 68 C CB 0.355 28.070 27.740 -0.041 0.000 2.229 68 C HN 0.003 nan 8.230 nan 0.000 0.486 69 P HA -0.118 nan 4.420 nan 0.000 0.221 69 P C 1.519 178.866 177.300 0.078 0.000 1.150 69 P CA 0.838 64.011 63.100 0.121 0.000 0.800 69 P CB 0.139 31.909 31.700 0.118 0.000 0.787 70 L N 0.285 121.558 121.223 0.083 0.000 2.027 70 L HA -0.099 4.241 4.340 0.000 0.000 0.206 70 L C 2.518 179.391 176.870 0.005 0.000 1.074 70 L CA 1.816 56.688 54.840 0.054 0.000 0.745 70 L CB -1.455 40.655 42.059 0.084 0.000 0.898 70 L HN -0.039 nan 8.230 nan 0.000 0.433 71 C N -0.520 118.784 119.300 0.008 0.000 2.413 71 C HA -0.195 4.265 4.460 0.000 0.000 0.276 71 C C 2.754 177.631 174.990 -0.187 0.000 1.236 71 C CA 1.089 60.058 59.018 -0.081 0.000 1.735 71 C CB -1.141 26.596 27.740 -0.006 0.000 2.031 71 C HN 0.576 nan 8.230 nan 0.000 0.474 72 L N 1.627 122.810 121.223 -0.066 0.000 2.083 72 L HA -0.137 4.203 4.340 0.000 0.000 0.209 72 L C 2.683 179.469 176.870 -0.140 0.000 1.083 72 L CA 1.995 56.786 54.840 -0.081 0.000 0.752 72 L CB -0.936 41.189 42.059 0.110 0.000 0.899 72 L HN 0.513 nan 8.230 nan 0.000 0.433 73 S N -0.705 114.946 115.700 -0.080 0.000 2.474 73 S HA -0.163 4.307 4.470 0.000 0.000 0.235 73 S C 1.515 176.022 174.600 -0.156 0.000 0.997 73 S CA 0.971 59.126 58.200 -0.077 0.000 0.949 73 S CB -0.218 62.967 63.200 -0.024 0.000 0.766 73 S HN 0.532 nan 8.310 nan 0.000 0.517 74 E N 0.339 120.398 120.200 -0.236 0.000 2.481 74 E HA 0.296 4.646 4.350 0.000 0.000 0.198 74 E C 1.471 177.768 176.600 -0.504 0.000 1.027 74 E CA -0.138 56.079 56.400 -0.306 0.000 0.900 74 E CB -0.008 29.555 29.700 -0.228 0.000 0.993 74 E HN 0.487 nan 8.360 nan 0.000 0.482 75 L N 0.238 121.075 121.223 -0.643 0.000 2.046 75 L HA -0.110 4.230 4.340 0.000 0.000 0.208 75 L C 2.465 178.774 176.870 -0.935 0.000 1.077 75 L CA 1.417 55.671 54.840 -0.976 0.000 0.747 75 L CB -0.483 40.763 42.059 -1.355 0.000 0.896 75 L HN 0.244 nan 8.230 nan 0.000 0.432 76 G N -1.141 107.247 108.800 -0.687 0.000 2.408 76 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 76 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 76 G C 1.492 176.216 174.900 -0.293 0.000 1.150 76 G CA 0.509 45.461 45.100 -0.248 0.000 0.776 76 G HN 0.370 nan 8.290 nan 0.000 0.542 77 Q N 0.192 119.746 119.800 -0.409 0.000 2.020 77 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 77 Q C 2.815 178.231 176.000 -0.974 0.000 0.982 77 Q CA 1.680 57.125 55.803 -0.598 0.000 0.838 77 Q CB -0.332 28.048 28.738 -0.597 0.000 0.899 77 Q HN 0.388 nan 8.270 nan 0.000 0.423 78 A N 0.782 123.086 122.820 -0.859 0.000 1.933 78 A HA -0.238 4.082 4.320 0.000 0.000 0.218 78 A C 1.894 179.234 177.584 -0.406 0.000 1.175 78 A CA 1.649 53.266 52.037 -0.700 0.000 0.628 78 A CB -0.681 18.016 19.000 -0.504 0.000 0.814 78 A HN 0.638 nan 8.150 nan 0.000 0.444 79 E N -0.131 119.866 120.200 -0.338 0.000 2.077 79 E HA -0.240 4.110 4.350 0.000 0.000 0.193 79 E C 2.074 178.625 176.600 -0.082 0.000 0.989 79 E CA 1.464 57.775 56.400 -0.149 0.000 0.800 79 E CB -0.139 29.535 29.700 -0.044 0.000 0.746 79 E HN 0.632 nan 8.360 nan 0.000 0.452 80 K N -0.165 120.168 120.400 -0.111 0.000 2.032 80 K HA -0.173 4.147 4.320 0.000 0.000 0.209 80 K C 1.896 178.570 176.600 0.124 0.000 1.048 80 K CA 1.703 58.000 56.287 0.016 0.000 0.927 80 K CB -0.167 32.354 32.500 0.035 0.000 0.712 80 K HN 0.202 nan 8.250 nan 0.000 0.441 81 W N 0.415 121.583 121.300 -0.220 0.000 2.358 81 W HA -0.047 4.613 4.660 -0.000 0.000 0.303 81 W C 2.354 178.639 176.519 -0.390 0.000 1.208 81 W CA 0.891 57.923 57.345 -0.521 0.000 1.274 81 W CB -1.192 27.611 29.460 -1.094 0.000 1.138 81 W HN 0.227 nan 8.180 nan 0.000 0.515 82 A N -0.027 122.780 122.820 -0.020 0.000 2.019 82 A HA -0.205 4.115 4.320 0.000 0.000 0.219 82 A C 1.897 179.536 177.584 0.090 0.000 1.164 82 A CA 1.560 53.611 52.037 0.023 0.000 0.644 82 A CB -0.664 18.335 19.000 -0.001 0.000 0.805 82 A HN 0.451 nan 8.150 nan 0.000 0.449 83 Q N -0.599 119.256 119.800 0.093 0.000 2.360 83 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 83 Q C -0.229 175.854 176.000 0.137 0.000 0.915 83 Q CA -0.161 55.705 55.803 0.105 0.000 0.943 83 Q CB 0.338 29.125 28.738 0.082 0.000 1.064 83 Q HN 0.576 nan 8.270 nan 0.000 0.511 84 D N -0.525 119.995 120.400 0.199 0.000 2.256 84 D HA 0.184 4.824 4.640 0.000 0.000 0.250 84 D C 0.469 176.903 176.300 0.223 0.000 1.093 84 D CA -0.055 54.086 54.000 0.235 0.000 0.882 84 D CB 1.597 42.618 40.800 0.368 0.000 1.185 84 D HN 0.108 nan 8.370 nan 0.000 0.437 85 A N 4.685 127.587 122.820 0.138 0.000 2.024 85 A HA -0.194 4.126 4.320 0.000 0.000 0.220 85 A C 1.894 179.513 177.584 0.058 0.000 1.164 85 A CA 1.288 53.380 52.037 0.092 0.000 0.643 85 A CB -0.225 18.806 19.000 0.052 0.000 0.806 85 A HN 0.673 nan 8.150 nan 0.000 0.451 86 K N -1.594 118.825 120.400 0.032 0.000 2.280 86 K HA -0.091 4.229 4.320 0.000 0.000 0.202 86 K C 0.560 176.978 176.600 -0.303 0.000 1.047 86 K CA 1.186 57.379 56.287 -0.156 0.000 0.942 86 K CB -0.227 32.114 32.500 -0.266 0.000 0.739 86 K HN 0.579 nan 8.250 nan 0.000 0.457 87 F N 0.248 120.187 119.950 -0.018 0.000 2.693 87 F HA 0.021 4.548 4.527 -0.000 0.000 0.303 87 F C 2.024 177.838 175.800 0.023 0.000 1.097 87 F CA -0.044 57.953 58.000 -0.005 0.000 1.330 87 F CB 0.217 39.239 39.000 0.037 0.000 1.067 87 F HN -0.033 nan 8.300 nan 0.000 0.565 88 S N -0.861 114.918 115.700 0.131 0.000 2.474 88 S HA -0.165 4.305 4.470 0.000 0.000 0.235 88 S C 2.026 176.674 174.600 0.080 0.000 0.997 88 S CA 1.074 59.340 58.200 0.109 0.000 0.949 88 S CB -0.774 62.472 63.200 0.075 0.000 0.766 88 S HN 0.358 nan 8.310 nan 0.000 0.517 89 S N 0.845 116.574 115.700 0.048 0.000 2.561 89 S HA 0.560 5.030 4.470 0.000 0.000 0.225 89 S C 0.582 175.219 174.600 0.061 0.000 0.977 89 S CA -0.034 58.186 58.200 0.034 0.000 0.926 89 S CB -0.334 62.864 63.200 -0.003 0.000 0.769 89 S HN 0.860 nan 8.310 nan 0.000 0.533 90 A N 1.051 123.934 122.820 0.106 0.000 2.430 90 A HA 0.700 5.020 4.320 0.000 0.000 0.300 90 A C -0.858 176.817 177.584 0.150 0.000 1.124 90 A CA -1.153 50.961 52.037 0.129 0.000 0.766 90 A CB 0.754 19.854 19.000 0.166 0.000 1.328 90 A HN 0.434 nan 8.150 nan 0.000 0.424 91 N N 0.232 119.015 118.700 0.138 0.000 2.444 91 N HA 0.476 5.216 4.740 0.000 0.000 0.271 91 N C -1.178 174.421 175.510 0.149 0.000 1.069 91 N CA -0.070 53.066 53.050 0.143 0.000 0.965 91 N CB 1.167 39.731 38.487 0.128 0.000 1.092 91 N HN 0.502 nan 8.380 nan 0.000 0.476 92 L N 4.347 125.654 121.223 0.139 0.000 2.280 92 L HA 0.581 4.921 4.340 0.000 0.000 0.287 92 L C -0.461 176.419 176.870 0.018 0.000 1.023 92 L CA -0.684 54.227 54.840 0.119 0.000 0.819 92 L CB 0.535 42.661 42.059 0.112 0.000 1.212 92 L HN 0.562 nan 8.230 nan 0.000 0.420 93 I N 0.601 121.156 120.570 -0.025 0.000 3.042 93 I HA 0.768 4.938 4.170 0.000 0.000 0.310 93 I C -0.372 175.617 176.117 -0.214 0.000 1.117 93 I CA -0.485 60.723 61.300 -0.153 0.000 1.003 93 I CB 2.595 40.497 38.000 -0.164 0.000 1.228 93 I HN 0.481 nan 8.210 nan 0.000 0.443 94 T N 0.731 115.139 114.554 -0.243 0.000 2.924 94 T HA 0.794 5.144 4.350 0.000 0.000 0.291 94 T C -0.889 173.650 174.700 -0.268 0.000 1.045 94 T CA -0.712 61.243 62.100 -0.242 0.000 1.015 94 T CB 1.901 70.719 68.868 -0.084 0.000 1.103 94 T HN 0.543 nan 8.240 nan 0.000 0.496 95 V N 1.487 121.155 119.914 -0.410 0.000 2.483 95 V HA 0.783 4.903 4.120 0.000 0.000 0.297 95 V C 0.164 175.841 176.094 -0.695 0.000 1.027 95 V CA -0.822 61.171 62.300 -0.512 0.000 0.855 95 V CB 1.172 32.605 31.823 -0.650 0.000 0.995 95 V HN 1.361 nan 8.190 nan 0.000 0.424 96 A N 3.294 125.606 122.820 -0.846 0.000 2.337 96 A HA 0.866 5.186 4.320 0.000 0.000 0.331 96 A C 0.006 177.098 177.584 -0.820 0.000 1.137 96 A CA -0.546 50.758 52.037 -1.222 0.000 0.807 96 A CB 1.554 19.446 19.000 -1.846 0.000 1.250 96 A HN 0.719 nan 8.150 nan 0.000 0.468 97 S N 2.757 118.062 115.700 -0.658 0.000 2.252 97 S HA 0.398 4.868 4.470 0.000 0.000 0.187 97 S C -2.843 171.618 174.600 -0.233 0.000 1.587 97 S CA -0.843 57.175 58.200 -0.303 0.000 1.215 97 S CB 0.574 63.763 63.200 -0.018 0.000 1.085 97 S HN 0.514 nan 8.310 nan 0.000 0.466 98 P HA 0.151 nan 4.420 nan 0.000 0.262 98 P C 1.090 178.382 177.300 -0.012 0.000 1.182 98 P CA 1.219 64.222 63.100 -0.161 0.000 0.761 98 P CB 0.309 31.942 31.700 -0.112 0.000 0.795 99 G N 1.703 110.529 108.800 0.044 0.000 2.179 99 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 99 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 99 G C -0.184 174.786 174.900 0.116 0.000 0.977 99 G CA -0.271 44.869 45.100 0.068 0.000 0.641 99 G HN 0.534 nan 8.290 nan 0.000 0.533 100 F N 1.119 121.044 119.950 -0.042 0.000 2.495 100 F HA 0.664 5.191 4.527 -0.000 0.000 0.327 100 F C 1.022 176.843 175.800 0.034 0.000 1.103 100 F CA -1.181 56.798 58.000 -0.036 0.000 0.949 100 F CB 0.852 39.835 39.000 -0.028 0.000 1.142 100 F HN 0.266 nan 8.300 nan 0.000 0.457 101 L N 7.978 128.760 121.223 -0.735 0.000 3.742 101 L HA -0.368 3.972 4.340 0.000 0.000 0.431 101 L C 0.114 176.940 176.870 -0.073 0.000 1.220 101 L CA 0.887 55.411 54.840 -0.526 0.000 0.863 101 L CB -1.954 39.843 42.059 -0.437 0.000 1.751 101 L HN 0.911 nan 8.230 nan 0.000 0.922 102 H N -2.901 116.154 119.070 -0.025 0.000 3.080 102 H HA -0.175 4.381 4.556 0.000 0.000 0.254 102 H C 1.149 176.601 175.328 0.206 0.000 1.179 102 H CA 1.219 57.261 56.048 -0.011 0.000 1.144 102 H CB -0.814 28.804 29.762 -0.240 0.000 1.261 102 H HN 0.718 nan 8.280 nan 0.000 0.333 103 E N 2.221 122.651 120.200 0.383 0.000 2.415 103 E HA 0.178 4.528 4.350 0.000 0.000 0.262 103 E C 0.043 176.741 176.600 0.164 0.000 1.038 103 E CA -0.175 56.388 56.400 0.273 0.000 0.921 103 E CB 0.615 30.345 29.700 0.051 0.000 0.950 103 E HN 0.222 nan 8.360 nan 0.000 0.438 104 K N 3.072 123.560 120.400 0.147 0.000 2.561 104 K HA -0.061 4.259 4.320 0.000 0.000 0.280 104 K C 0.200 176.887 176.600 0.145 0.000 0.975 104 K CA 0.600 56.970 56.287 0.139 0.000 1.024 104 K CB 0.282 32.873 32.500 0.152 0.000 0.883 104 K HN 0.418 nan 8.250 nan 0.000 0.496 105 K N 1.836 122.305 120.400 0.116 0.000 2.286 105 K HA -0.061 4.259 4.320 0.000 0.000 0.256 105 K C -0.051 176.622 176.600 0.123 0.000 0.999 105 K CA -0.279 56.066 56.287 0.096 0.000 0.908 105 K CB 0.289 32.834 32.500 0.075 0.000 0.981 105 K HN 0.523 nan 8.250 nan 0.000 0.500 106 D N -0.284 120.167 120.400 0.086 0.000 2.525 106 D HA 0.030 4.670 4.640 0.000 0.000 0.235 106 D C 1.130 177.496 176.300 0.110 0.000 1.137 106 D CA 2.120 56.176 54.000 0.093 0.000 0.868 106 D CB 0.408 41.238 40.800 0.050 0.000 1.180 106 D HN 0.625 nan 8.370 nan 0.000 0.465 107 G N 3.484 112.366 108.800 0.138 0.000 2.900 107 G HA2 -0.431 3.529 3.960 0.000 0.000 0.223 107 G HA3 -0.431 3.529 3.960 0.000 0.000 0.223 107 G C 1.148 176.134 174.900 0.142 0.000 1.293 107 G CA 0.651 45.824 45.100 0.123 0.000 0.792 107 G HN 0.619 nan 8.290 nan 0.000 0.527 108 E N -0.164 120.125 120.200 0.148 0.000 2.077 108 E HA -0.044 4.306 4.350 0.000 0.000 0.193 108 E C 2.168 178.891 176.600 0.205 0.000 0.989 108 E CA 1.437 57.928 56.400 0.151 0.000 0.800 108 E CB -0.185 29.591 29.700 0.127 0.000 0.746 108 E HN 0.658 nan 8.360 nan 0.000 0.452 109 F N 1.642 121.672 119.950 0.132 0.000 2.075 109 F HA -0.201 4.326 4.527 0.000 0.000 0.297 109 F C 2.228 178.219 175.800 0.318 0.000 1.113 109 F CA 1.941 60.056 58.000 0.191 0.000 1.218 109 F CB -0.257 38.776 39.000 0.056 0.000 0.984 109 F HN 0.012 nan 8.300 nan 0.000 0.472 110 Q N 0.352 120.277 119.800 0.208 0.000 2.124 110 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 110 Q C 2.098 178.134 176.000 0.060 0.000 0.977 110 Q CA 1.700 57.590 55.803 0.145 0.000 0.850 110 Q CB -0.373 28.489 28.738 0.208 0.000 0.901 110 Q HN 0.197 nan 8.270 nan 0.000 0.429 111 K N -0.076 120.372 120.400 0.080 0.000 2.057 111 K HA -0.177 4.143 4.320 0.000 0.000 0.207 111 K C 1.541 178.159 176.600 0.030 0.000 1.049 111 K CA 1.345 57.663 56.287 0.052 0.000 0.931 111 K CB -0.668 31.878 32.500 0.076 0.000 0.714 111 K HN 0.416 nan 8.250 nan 0.000 0.440 112 W N -0.097 121.141 121.300 -0.103 0.000 2.355 112 W HA -0.232 4.428 4.660 0.000 0.000 0.309 112 W C 1.890 178.325 176.519 -0.140 0.000 1.206 112 W CA 1.813 59.091 57.345 -0.112 0.000 1.284 112 W CB -0.826 28.564 29.460 -0.116 0.000 1.145 112 W HN 0.218 nan 8.180 nan 0.000 0.502 113 Y N 1.388 121.365 120.300 -0.538 0.000 2.352 113 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 113 Y C 2.320 177.919 175.900 -0.502 0.000 1.136 113 Y CA 2.009 59.626 58.100 -0.806 0.000 1.227 113 Y CB -0.951 37.172 38.460 -0.561 0.000 0.991 113 Y HN 0.033 nan 8.280 nan 0.000 0.545 114 A N -0.274 122.316 122.820 -0.385 0.000 2.070 114 A HA -0.076 4.244 4.320 0.000 0.000 0.220 114 A C 2.397 179.738 177.584 -0.405 0.000 1.159 114 A CA 1.410 53.246 52.037 -0.334 0.000 0.656 114 A CB -1.445 17.464 19.000 -0.151 0.000 0.800 114 A HN 0.540 nan 8.150 nan 0.000 0.453 115 G N -1.161 107.354 108.800 -0.474 0.000 2.650 115 G HA2 0.290 4.250 3.960 0.000 0.000 0.214 115 G HA3 0.290 4.250 3.960 0.000 0.000 0.214 115 G C 0.455 175.063 174.900 -0.487 0.000 1.136 115 G CA 0.140 44.988 45.100 -0.420 0.000 0.789 115 G HN 0.332 nan 8.290 nan 0.000 0.536 116 L N -0.080 120.730 121.223 -0.688 0.000 2.439 116 L HA 0.336 4.676 4.340 0.000 0.000 0.259 116 L C 0.371 176.862 176.870 -0.633 0.000 1.129 116 L CA -0.458 54.007 54.840 -0.626 0.000 0.803 116 L CB 1.353 43.020 42.059 -0.653 0.000 1.161 116 L HN 0.065 nan 8.230 nan 0.000 0.462 117 N N 0.844 119.101 118.700 -0.739 0.000 2.851 117 N HA 0.201 4.941 4.740 0.000 0.000 0.248 117 N C -1.705 173.213 175.510 -0.987 0.000 1.221 117 N CA -0.224 52.410 53.050 -0.693 0.000 0.847 117 N CB 0.375 38.556 38.487 -0.510 0.000 1.150 117 N HN 0.460 nan 8.380 nan 0.000 0.507 118 Y N 2.261 122.439 120.300 -0.204 0.000 2.511 118 Y HA 0.352 4.902 4.550 0.000 0.000 0.356 118 Y C -1.651 174.213 175.900 -0.060 0.000 1.002 118 Y CA -1.551 56.480 58.100 -0.116 0.000 1.127 118 Y CB 1.193 39.598 38.460 -0.091 0.000 1.137 118 Y HN 0.440 nan 8.280 nan 0.000 0.652 119 P HA -0.127 nan 4.420 nan 0.000 0.226 119 P C 0.689 178.025 177.300 0.060 0.000 1.153 119 P CA 1.203 64.313 63.100 0.016 0.000 0.777 119 P CB 0.571 32.255 31.700 -0.027 0.000 0.794 120 K N -0.610 119.829 120.400 0.065 0.000 2.372 120 K HA 0.182 4.502 4.320 0.000 0.000 0.200 120 K C 0.432 177.062 176.600 0.049 0.000 1.022 120 K CA -0.541 55.786 56.287 0.068 0.000 1.125 120 K CB 0.050 32.585 32.500 0.057 0.000 0.855 120 K HN 0.174 nan 8.250 nan 0.000 0.524 121 L N 2.928 124.181 121.223 0.050 0.000 2.257 121 L HA 0.330 4.670 4.340 0.000 0.000 0.290 121 L C -2.657 174.170 176.870 -0.072 0.000 1.044 121 L CA -2.103 52.723 54.840 -0.023 0.000 0.810 121 L CB 0.958 43.005 42.059 -0.021 0.000 1.193 121 L HN -0.151 nan 8.230 nan 0.000 0.425 122 P HA 0.195 nan 4.420 nan 0.000 0.276 122 P C -1.240 175.900 177.300 -0.266 0.000 1.243 122 P CA -0.131 62.698 63.100 -0.452 0.000 0.768 122 P CB 0.958 32.075 31.700 -0.972 0.000 0.856 123 V N 5.188 125.006 119.914 -0.161 0.000 2.325 123 V HA 0.153 4.273 4.120 0.000 0.000 0.280 123 V C 0.264 176.286 176.094 -0.121 0.000 1.016 123 V CA -0.737 61.508 62.300 -0.092 0.000 0.818 123 V CB 1.694 33.483 31.823 -0.057 0.000 1.019 123 V HN 0.255 nan 8.190 nan 0.000 0.434 124 V N 4.360 124.169 119.914 -0.176 0.000 2.686 124 V HA 0.331 4.451 4.120 0.000 0.000 0.295 124 V C 0.814 176.776 176.094 -0.220 0.000 1.055 124 V CA -0.090 62.116 62.300 -0.157 0.000 1.050 124 V CB 1.802 33.526 31.823 -0.165 0.000 0.984 124 V HN 0.982 nan 8.190 nan 0.000 0.482 125 T N 0.220 114.670 114.554 -0.172 0.000 2.770 125 T HA 0.356 4.706 4.350 0.000 0.000 0.297 125 T C -0.600 173.981 174.700 -0.197 0.000 0.997 125 T CA -0.717 61.235 62.100 -0.246 0.000 0.949 125 T CB 1.015 69.799 68.868 -0.140 0.000 0.941 125 T HN 0.601 nan 8.240 nan 0.000 0.457 126 D N 3.533 123.788 120.400 -0.242 0.000 2.485 126 D HA 0.128 4.768 4.640 0.000 0.000 0.229 126 D C -0.081 176.117 176.300 -0.170 0.000 1.101 126 D CA -0.474 53.421 54.000 -0.175 0.000 0.906 126 D CB 0.314 41.014 40.800 -0.166 0.000 1.019 126 D HN 0.698 nan 8.370 nan 0.000 0.516 127 N N 2.087 120.714 118.700 -0.122 0.000 2.440 127 N HA 0.193 4.933 4.740 0.000 0.000 0.265 127 N C 1.107 176.566 175.510 -0.085 0.000 1.239 127 N CA 0.819 53.815 53.050 -0.089 0.000 0.909 127 N CB 0.306 38.762 38.487 -0.051 0.000 1.066 127 N HN 0.634 nan 8.380 nan 0.000 0.474 128 G N 2.483 111.247 108.800 -0.061 0.000 2.179 128 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 128 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 128 G C 0.685 175.445 174.900 -0.234 0.000 0.977 128 G CA 0.186 45.255 45.100 -0.052 0.000 0.641 128 G HN 1.374 nan 8.290 nan 0.000 0.533 129 G N -1.204 107.402 108.800 -0.324 0.000 2.272 129 G HA2 -0.079 3.881 3.960 0.000 0.000 0.280 129 G HA3 -0.079 3.881 3.960 0.000 0.000 0.280 129 G C 1.055 175.584 174.900 -0.619 0.000 1.067 129 G CA 1.388 46.071 45.100 -0.694 0.000 0.902 129 G HN 1.430 nan 8.290 nan 0.000 0.500 130 T N 0.193 114.557 114.554 -0.316 0.000 2.684 130 T HA -0.105 4.245 4.350 0.000 0.000 0.267 130 T C 2.563 177.154 174.700 -0.182 0.000 1.036 130 T CA 1.586 63.556 62.100 -0.216 0.000 1.148 130 T CB -0.087 68.706 68.868 -0.125 0.000 0.863 130 T HN 0.511 nan 8.240 nan 0.000 0.436 131 I N 1.045 121.543 120.570 -0.119 0.000 2.286 131 I HA -0.079 4.091 4.170 0.000 0.000 0.245 131 I C 2.918 178.974 176.117 -0.102 0.000 1.104 131 I CA 0.859 62.145 61.300 -0.023 0.000 1.397 131 I CB -0.492 37.582 38.000 0.123 0.000 1.072 131 I HN 0.170 nan 8.210 nan 0.000 0.417 132 A N 0.464 123.170 122.820 -0.191 0.000 1.908 132 A HA -0.275 4.045 4.320 0.000 0.000 0.218 132 A C 2.277 179.682 177.584 -0.298 0.000 1.181 132 A CA 1.727 53.545 52.037 -0.366 0.000 0.627 132 A CB -0.661 18.188 19.000 -0.251 0.000 0.818 132 A HN 0.469 nan 8.150 nan 0.000 0.445 133 Q N -0.437 119.146 119.800 -0.360 0.000 2.084 133 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 133 Q C 1.945 177.872 176.000 -0.122 0.000 0.978 133 Q CA 1.678 57.360 55.803 -0.201 0.000 0.844 133 Q CB -0.325 28.277 28.738 -0.226 0.000 0.898 133 Q HN 0.819 nan 8.270 nan 0.000 0.426 134 N N 0.294 118.923 118.700 -0.119 0.000 2.149 134 N HA -0.135 4.605 4.740 0.000 0.000 0.188 134 N C 1.322 176.793 175.510 -0.064 0.000 1.019 134 N CA 0.762 53.771 53.050 -0.069 0.000 0.857 134 N CB 0.007 38.467 38.487 -0.045 0.000 0.997 134 N HN 0.177 nan 8.380 nan 0.000 0.426 135 L N 0.205 121.367 121.223 -0.102 0.000 2.592 135 L HA 0.126 4.466 4.340 0.000 0.000 0.227 135 L C 0.270 177.073 176.870 -0.111 0.000 1.127 135 L CA -0.167 54.611 54.840 -0.104 0.000 0.884 135 L CB -0.367 41.602 42.059 -0.149 0.000 1.065 135 L HN 0.207 nan 8.230 nan 0.000 0.457 136 N N 1.311 119.952 118.700 -0.099 0.000 2.740 136 N HA -0.224 4.516 4.740 0.000 0.000 0.248 136 N C -0.413 175.040 175.510 -0.096 0.000 1.062 136 N CA 0.421 53.429 53.050 -0.070 0.000 0.704 136 N CB -1.266 37.196 38.487 -0.042 0.000 0.968 136 N HN 0.327 nan 8.380 nan 0.000 0.547 137 I N 0.518 120.992 120.570 -0.160 0.000 2.342 137 I HA 0.135 4.305 4.170 0.000 0.000 0.291 137 I C 1.196 177.237 176.117 -0.127 0.000 1.010 137 I CA 0.204 61.382 61.300 -0.205 0.000 1.308 137 I CB 1.175 38.906 38.000 -0.449 0.000 1.400 137 I HN 0.408 nan 8.210 nan 0.000 0.488 138 S N 4.486 120.088 115.700 -0.163 0.000 2.687 138 S HA 0.193 4.663 4.470 0.000 0.000 0.247 138 S C 0.058 174.478 174.600 -0.300 0.000 1.050 138 S CA -0.364 57.720 58.200 -0.194 0.000 1.063 138 S CB 0.244 63.380 63.200 -0.106 0.000 1.039 138 S HN 0.443 nan 8.310 nan 0.000 0.580 139 V N -0.612 119.130 119.914 -0.287 0.000 2.823 139 V HA 0.855 4.975 4.120 0.000 0.000 0.312 139 V C -1.767 174.229 176.094 -0.163 0.000 1.072 139 V CA -0.991 61.192 62.300 -0.196 0.000 0.937 139 V CB 1.209 33.015 31.823 -0.027 0.000 1.013 139 V HN 0.217 nan 8.190 nan 0.000 0.430 140 Y N 2.797 123.162 120.300 0.107 0.000 2.524 140 Y HA 0.825 5.375 4.550 -0.000 0.000 0.344 140 Y C -2.232 173.716 175.900 0.080 0.000 1.012 140 Y CA -2.777 55.358 58.100 0.059 0.000 1.068 140 Y CB 1.660 40.086 38.460 -0.057 0.000 1.249 140 Y HN 0.575 nan 8.280 nan 0.000 0.468 141 P HA 0.332 nan 4.420 nan 0.000 0.272 141 P C -0.811 176.649 177.300 0.267 0.000 1.230 141 P CA -0.191 63.047 63.100 0.230 0.000 0.788 141 P CB 1.194 32.964 31.700 0.116 0.000 0.949 142 S N -0.451 115.393 115.700 0.239 0.000 2.618 142 S HA 0.607 5.077 4.470 0.000 0.000 0.277 142 S C -1.572 173.158 174.600 0.216 0.000 1.138 142 S CA -0.355 58.013 58.200 0.281 0.000 0.844 142 S CB 0.923 64.248 63.200 0.207 0.000 1.127 142 S HN 0.415 nan 8.310 nan 0.000 0.474 143 W N 0.821 122.295 121.300 0.289 0.000 2.844 143 W HA 0.768 5.428 4.660 0.000 0.000 0.340 143 W C -0.378 176.313 176.519 0.287 0.000 1.093 143 W CA -0.508 57.016 57.345 0.298 0.000 1.212 143 W CB 1.633 31.216 29.460 0.204 0.000 1.422 143 W HN 0.765 nan 8.180 nan 0.000 0.515 144 A N 2.561 125.711 122.820 0.549 0.000 2.386 144 A HA 0.827 5.147 4.320 0.000 0.000 0.311 144 A C -2.112 175.661 177.584 0.314 0.000 1.068 144 A CA -0.790 51.481 52.037 0.391 0.000 0.743 144 A CB 1.435 20.684 19.000 0.415 0.000 1.258 144 A HN 0.692 nan 8.150 nan 0.000 0.429 145 L N 3.468 124.827 121.223 0.226 0.000 2.305 145 L HA 0.604 4.944 4.340 0.000 0.000 0.284 145 L C -1.163 175.789 176.870 0.136 0.000 1.013 145 L CA -0.355 54.590 54.840 0.175 0.000 0.819 145 L CB 0.968 43.108 42.059 0.135 0.000 1.227 145 L HN 0.534 nan 8.230 nan 0.000 0.417 146 I N 4.853 125.499 120.570 0.127 0.000 2.336 146 I HA 0.432 4.602 4.170 0.000 0.000 0.292 146 I C 1.036 177.202 176.117 0.082 0.000 0.991 146 I CA -0.382 60.979 61.300 0.100 0.000 1.227 146 I CB 0.875 38.935 38.000 0.099 0.000 1.366 146 I HN 0.697 nan 8.210 nan 0.000 0.466 147 G N 4.925 113.765 108.800 0.067 0.000 2.634 147 G HA2 0.159 4.119 3.960 0.000 0.000 0.255 147 G HA3 0.159 4.119 3.960 0.000 0.000 0.255 147 G C 0.938 175.869 174.900 0.053 0.000 1.205 147 G CA -0.427 44.706 45.100 0.055 0.000 0.884 147 G HN 0.817 nan 8.290 nan 0.000 0.549 148 K N -0.788 119.639 120.400 0.045 0.000 2.280 148 K HA -0.071 4.249 4.320 0.000 0.000 0.202 148 K C 0.629 177.252 176.600 0.039 0.000 1.047 148 K CA 1.612 57.925 56.287 0.043 0.000 0.942 148 K CB 0.145 32.667 32.500 0.036 0.000 0.739 148 K HN 0.273 nan 8.250 nan 0.000 0.457 149 D N 0.271 120.693 120.400 0.035 0.000 2.340 149 D HA 0.053 4.693 4.640 0.000 0.000 0.220 149 D C 1.033 177.355 176.300 0.036 0.000 1.039 149 D CA 1.001 55.020 54.000 0.032 0.000 0.866 149 D CB 0.766 41.581 40.800 0.024 0.000 0.913 149 D HN 0.569 nan 8.370 nan 0.000 0.523 150 G N 1.686 110.513 108.800 0.046 0.000 2.176 150 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 150 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 150 G C -0.108 174.823 174.900 0.053 0.000 0.986 150 G CA 0.078 45.210 45.100 0.053 0.000 0.643 150 G HN 0.408 nan 8.290 nan 0.000 0.522 151 D N 0.762 121.190 120.400 0.046 0.000 2.302 151 D HA 0.424 5.064 4.640 0.000 0.000 0.248 151 D C 0.506 176.839 176.300 0.055 0.000 1.094 151 D CA -0.584 53.443 54.000 0.044 0.000 0.897 151 D CB 2.035 42.855 40.800 0.034 0.000 1.200 151 D HN 0.145 nan 8.370 nan 0.000 0.429 152 V N 2.172 122.119 119.914 0.056 0.000 2.470 152 V HA -0.024 4.096 4.120 0.000 0.000 0.276 152 V C 1.283 177.413 176.094 0.059 0.000 1.040 152 V CA 0.197 62.537 62.300 0.067 0.000 1.008 152 V CB 0.614 32.475 31.823 0.063 0.000 0.990 152 V HN 0.552 nan 8.190 nan 0.000 0.477 153 Q N 3.116 122.957 119.800 0.068 0.000 2.402 153 Q HA 0.284 4.624 4.340 0.000 0.000 0.231 153 Q C 0.695 176.731 176.000 0.061 0.000 0.888 153 Q CA 0.092 55.930 55.803 0.057 0.000 0.938 153 Q CB 0.860 29.631 28.738 0.054 0.000 1.086 153 Q HN 0.606 nan 8.270 nan 0.000 0.543 154 R N 0.250 120.799 120.500 0.082 0.000 2.604 154 R HA 0.455 4.795 4.340 0.000 0.000 0.261 154 R C -2.204 174.167 176.300 0.119 0.000 1.080 154 R CA -0.138 56.013 56.100 0.085 0.000 0.917 154 R CB 1.184 31.533 30.300 0.082 0.000 1.252 154 R HN -0.033 nan 8.270 nan 0.000 0.456 155 I N 3.784 124.418 120.570 0.108 0.000 2.498 155 I HA 0.489 4.659 4.170 0.000 0.000 0.290 155 I C -0.781 175.417 176.117 0.135 0.000 1.032 155 I CA -1.168 60.212 61.300 0.134 0.000 1.073 155 I CB 2.338 40.385 38.000 0.078 0.000 1.251 155 I HN 0.232 nan 8.210 nan 0.000 0.426 156 V N 5.998 126.033 119.914 0.202 0.000 2.409 156 V HA 0.326 4.446 4.120 0.000 0.000 0.291 156 V C -0.009 176.222 176.094 0.228 0.000 1.020 156 V CA -0.858 61.558 62.300 0.193 0.000 0.848 156 V CB 1.790 33.734 31.823 0.201 0.000 0.990 156 V HN 0.629 nan 8.190 nan 0.000 0.430 157 K N 3.654 124.148 120.400 0.155 0.000 2.276 157 K HA 0.610 4.930 4.320 0.000 0.000 0.283 157 K C 0.519 177.229 176.600 0.183 0.000 1.044 157 K CA 0.928 57.304 56.287 0.149 0.000 0.944 157 K CB 0.777 33.329 32.500 0.087 0.000 1.012 157 K HN 1.169 nan 8.250 nan 0.000 0.472 158 G N 1.985 110.921 108.800 0.225 0.000 2.660 158 G HA2 -0.211 3.749 3.960 0.000 0.000 0.247 158 G HA3 -0.211 3.749 3.960 0.000 0.000 0.247 158 G C -0.841 174.259 174.900 0.334 0.000 1.328 158 G CA -0.553 44.685 45.100 0.229 0.000 0.884 158 G HN 0.625 nan 8.290 nan 0.000 0.531 159 S N -0.310 115.553 115.700 0.271 0.000 2.585 159 S HA 0.607 5.077 4.470 0.000 0.000 0.273 159 S C 0.742 175.468 174.600 0.210 0.000 1.339 159 S CA 0.516 58.906 58.200 0.317 0.000 1.028 159 S CB 0.610 63.935 63.200 0.208 0.000 0.906 159 S HN 1.318 nan 8.310 nan 0.000 0.528 160 I N -0.314 120.346 120.570 0.150 0.000 2.689 160 I HA 0.647 4.817 4.170 0.000 0.000 0.299 160 I C -0.540 175.638 176.117 0.101 0.000 1.059 160 I CA -1.253 60.025 61.300 -0.037 0.000 1.055 160 I CB 2.077 39.872 38.000 -0.342 0.000 1.243 160 I HN 0.575 nan 8.210 nan 0.000 0.425 161 N N 2.301 121.038 118.700 0.062 0.000 2.405 161 N HA 0.156 4.896 4.740 0.000 0.000 0.269 161 N C 0.469 175.986 175.510 0.011 0.000 1.249 161 N CA -0.475 52.665 53.050 0.150 0.000 0.974 161 N CB 0.619 39.155 38.487 0.081 0.000 1.204 161 N HN 0.846 nan 8.380 nan 0.000 0.565 162 E N -0.858 119.352 120.200 0.016 0.000 2.153 162 E HA -0.181 4.169 4.350 0.000 0.000 0.194 162 E C 1.561 177.928 176.600 -0.388 0.000 0.988 162 E CA 1.157 57.262 56.400 -0.491 0.000 0.811 162 E CB -0.261 29.304 29.700 -0.224 0.000 0.746 162 E HN 0.682 nan 8.360 nan 0.000 0.466 163 A N 0.666 123.362 122.820 -0.207 0.000 1.898 163 A HA -0.198 4.122 4.320 0.000 0.000 0.216 163 A C 2.043 179.508 177.584 -0.197 0.000 1.181 163 A CA 1.335 53.260 52.037 -0.186 0.000 0.620 163 A CB -0.408 18.528 19.000 -0.107 0.000 0.819 163 A HN 0.279 nan 8.150 nan 0.000 0.442 164 Q N -0.583 119.110 119.800 -0.177 0.000 2.084 164 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 164 Q C 2.412 178.275 176.000 -0.229 0.000 0.978 164 Q CA 1.372 57.072 55.803 -0.172 0.000 0.844 164 Q CB -0.378 28.272 28.738 -0.146 0.000 0.898 164 Q HN 0.682 nan 8.270 nan 0.000 0.426 165 A N 0.759 123.382 122.820 -0.329 0.000 1.902 165 A HA -0.156 4.164 4.320 0.000 0.000 0.217 165 A C 2.044 179.493 177.584 -0.225 0.000 1.181 165 A CA 1.085 52.929 52.037 -0.321 0.000 0.623 165 A CB -0.638 18.046 19.000 -0.526 0.000 0.818 165 A HN 0.289 nan 8.150 nan 0.000 0.443 166 L N -0.845 120.159 121.223 -0.366 0.000 2.093 166 L HA -0.175 4.165 4.340 0.000 0.000 0.208 166 L C 3.090 179.797 176.870 -0.272 0.000 1.085 166 L CA 0.944 55.508 54.840 -0.460 0.000 0.755 166 L CB -0.514 41.220 42.059 -0.542 0.000 0.904 166 L HN 0.443 nan 8.230 nan 0.000 0.435 167 A N 0.099 122.796 122.820 -0.206 0.000 1.902 167 A HA -0.174 4.146 4.320 0.000 0.000 0.217 167 A C 2.248 179.769 177.584 -0.106 0.000 1.181 167 A CA 1.419 53.373 52.037 -0.140 0.000 0.623 167 A CB -0.663 18.267 19.000 -0.116 0.000 0.818 167 A HN 0.359 nan 8.150 nan 0.000 0.443 168 L N -0.111 121.051 121.223 -0.103 0.000 2.093 168 L HA -0.152 4.189 4.340 0.000 0.000 0.208 168 L C 2.552 179.404 176.870 -0.031 0.000 1.085 168 L CA 1.555 56.364 54.840 -0.052 0.000 0.755 168 L CB -0.561 41.474 42.059 -0.039 0.000 0.904 168 L HN 0.687 nan 8.230 nan 0.000 0.435 169 I N -3.004 117.536 120.570 -0.049 0.000 2.676 169 I HA -0.181 3.989 4.170 0.000 0.000 0.259 169 I C 2.648 178.739 176.117 -0.044 0.000 1.194 169 I CA 1.055 62.343 61.300 -0.022 0.000 1.473 169 I CB -0.369 37.626 38.000 -0.008 0.000 1.096 169 I HN 0.151 nan 8.210 nan 0.000 0.443 170 R N 1.496 121.950 120.500 -0.077 0.000 2.080 170 R HA 0.001 4.341 4.340 0.000 0.000 0.222 170 R C 0.139 176.414 176.300 -0.042 0.000 1.107 170 R CA 0.907 56.967 56.100 -0.067 0.000 0.980 170 R CB 0.212 30.458 30.300 -0.090 0.000 0.879 170 R HN 0.412 nan 8.270 nan 0.000 0.439 171 N N -0.184 118.493 118.700 -0.038 0.000 2.558 171 N HA 0.159 4.899 4.740 0.000 0.000 0.285 171 N C -2.324 173.179 175.510 -0.012 0.000 1.112 171 N CA -2.034 51.003 53.050 -0.023 0.000 0.857 171 N CB 2.157 40.627 38.487 -0.027 0.000 1.376 171 N HN -0.162 nan 8.380 nan 0.000 0.526 172 P HA -0.060 nan 4.420 nan 0.000 0.223 172 P C -0.078 177.230 177.300 0.014 0.000 1.144 172 P CA 0.985 64.095 63.100 0.017 0.000 0.783 172 P CB 0.378 32.095 31.700 0.028 0.000 0.771 173 N N -0.320 118.384 118.700 0.005 0.000 2.268 173 N HA 0.154 4.894 4.740 0.000 0.000 0.204 173 N C 0.548 176.056 175.510 -0.004 0.000 1.124 173 N CA -0.101 52.951 53.050 0.004 0.000 0.838 173 N CB -0.002 38.487 38.487 0.004 0.000 0.994 173 N HN 0.077 nan 8.380 nan 0.000 0.489 174 A N 1.027 123.840 122.820 -0.013 0.000 2.587 174 A HA -0.077 4.244 4.320 0.000 0.000 0.233 174 A C 0.392 177.965 177.584 -0.019 0.000 1.049 174 A CA 0.124 52.148 52.037 -0.023 0.000 0.754 174 A CB 0.103 19.080 19.000 -0.039 0.000 0.977 174 A HN 0.125 nan 8.150 nan 0.000 0.509 175 D N 2.559 122.947 120.400 -0.020 0.000 2.383 175 D HA 0.220 4.860 4.640 0.000 0.000 0.245 175 D C 0.915 177.200 176.300 -0.025 0.000 1.263 175 D CA 0.014 54.004 54.000 -0.016 0.000 0.936 175 D CB -0.023 40.770 40.800 -0.012 0.000 1.053 175 D HN 0.444 nan 8.370 nan 0.000 0.507 176 L N 2.746 123.953 121.223 -0.026 0.000 2.240 176 L HA 0.079 4.419 4.340 0.000 0.000 0.211 176 L C 2.452 179.298 176.870 -0.041 0.000 1.106 176 L CA 0.736 55.552 54.840 -0.039 0.000 0.793 176 L CB -0.230 41.805 42.059 -0.040 0.000 0.927 176 L HN 0.439 nan 8.230 nan 0.000 0.446 177 G N -0.347 108.436 108.800 -0.030 0.000 2.462 177 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 177 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 177 G C 1.663 176.544 174.900 -0.031 0.000 1.121 177 G CA 0.901 45.980 45.100 -0.035 0.000 0.758 177 G HN 0.361 nan 8.290 nan 0.000 0.559 178 S N 0.022 115.713 115.700 -0.016 0.000 2.474 178 S HA 0.101 4.571 4.470 0.000 0.000 0.235 178 S C 1.739 176.337 174.600 -0.004 0.000 0.997 178 S CA 0.402 58.602 58.200 0.000 0.000 0.949 178 S CB -0.026 63.173 63.200 -0.001 0.000 0.766 178 S HN 0.318 nan 8.310 nan 0.000 0.517 179 L N 0.530 121.735 121.223 -0.030 0.000 2.728 179 L HA 0.274 4.614 4.340 0.000 0.000 0.238 179 L C 1.989 178.819 176.870 -0.066 0.000 1.143 179 L CA 0.013 54.832 54.840 -0.035 0.000 0.937 179 L CB -0.036 41.994 42.059 -0.048 0.000 1.225 179 L HN 0.128 nan 8.230 nan 0.000 0.507 180 K N 0.222 120.543 120.400 -0.132 0.000 2.103 180 K HA -0.170 4.150 4.320 0.000 0.000 0.207 180 K C 1.113 177.514 176.600 -0.332 0.000 1.048 180 K CA 1.222 57.348 56.287 -0.268 0.000 0.930 180 K CB 0.107 32.365 32.500 -0.404 0.000 0.716 180 K HN 0.439 nan 8.250 nan 0.000 0.444 181 H N 0.047 119.126 119.070 0.014 0.000 2.505 181 H HA 0.106 4.662 4.556 0.000 0.000 0.289 181 H C 0.582 175.918 175.328 0.014 0.000 1.052 181 H CA 0.098 56.155 56.048 0.016 0.000 1.156 181 H CB 0.183 29.953 29.762 0.014 0.000 1.507 181 H HN 0.204 nan 8.280 nan 0.000 0.548 182 S N 0.000 115.743 115.700 0.071 0.000 2.498 182 S HA 0.000 4.470 4.470 0.000 0.000 0.327 182 S CA 0.000 58.231 58.200 0.052 0.000 1.107 182 S CB 0.000 63.212 63.200 0.020 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517