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 2bt2_1_C DATA FIRST_RESID 45 DATA SEQUENCE ENLYFQSMRN FSEDVLGWRE SFDLLLSSKN GVAAFHAFLK TEFSEENLEF DATA SEQUENCE WLACEEFKKI RSATKLASRA HQIFEEFICS EAPKEVNIDH ETRELTRMNL DATA SEQUENCE QTATATCFDA AQGKTRTLME KDSYPRFLKS PAYRDLAAQA SA 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 45 E HA 0.000 nan 4.350 nan 0.000 0.291 45 E C 0.000 176.618 176.600 0.030 0.000 1.382 45 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 45 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 46 N N 0.071 118.798 118.700 0.045 0.000 2.317 46 N HA 0.421 5.158 4.740 -0.006 0.000 0.245 46 N C 0.906 176.510 175.510 0.157 0.000 1.294 46 N CA 0.203 53.313 53.050 0.101 0.000 0.924 46 N CB 0.768 39.319 38.487 0.108 0.000 1.186 46 N HN 0.191 nan 8.380 nan 0.000 0.495 47 L N -1.811 119.498 121.223 0.143 0.000 2.375 47 L HA 0.041 4.377 4.340 -0.006 0.000 0.215 47 L C 1.772 178.722 176.870 0.133 0.000 1.108 47 L CA 0.383 55.295 54.840 0.120 0.000 0.830 47 L CB -0.431 41.681 42.059 0.088 0.000 0.959 47 L HN 0.627 nan 8.230 nan 0.000 0.457 48 Y N 0.066 120.416 120.300 0.084 0.000 2.153 48 Y HA -0.292 4.254 4.550 -0.006 0.000 0.289 48 Y C 2.430 178.384 175.900 0.089 0.000 1.127 48 Y CA 1.531 59.669 58.100 0.063 0.000 1.131 48 Y CB -0.272 38.222 38.460 0.056 0.000 0.995 48 Y HN 0.071 nan 8.280 nan 0.000 0.505 49 F N 1.064 121.103 119.950 0.148 0.000 2.095 49 F HA -0.304 4.219 4.527 -0.006 0.000 0.298 49 F C 2.368 178.159 175.800 -0.015 0.000 1.104 49 F CA 2.205 60.251 58.000 0.077 0.000 1.232 49 F CB -0.480 38.578 39.000 0.098 0.000 0.987 49 F HN 0.120 nan 8.300 nan 0.000 0.475 50 Q N -0.536 119.391 119.800 0.211 0.000 2.050 50 Q HA -0.206 4.131 4.340 -0.006 0.000 0.202 50 Q C 2.519 178.492 176.000 -0.046 0.000 0.980 50 Q CA 1.718 57.582 55.803 0.102 0.000 0.840 50 Q CB -1.040 27.774 28.738 0.127 0.000 0.898 50 Q HN 0.453 nan 8.270 nan 0.000 0.424 51 S N 0.372 116.030 115.700 -0.070 0.000 2.370 51 S HA -0.174 4.293 4.470 -0.006 0.000 0.226 51 S C 1.882 176.381 174.600 -0.169 0.000 1.033 51 S CA 1.329 59.465 58.200 -0.107 0.000 1.011 51 S CB -0.015 63.107 63.200 -0.131 0.000 0.852 51 S HN 0.200 nan 8.310 nan 0.000 0.457 52 M N 2.039 121.440 119.600 -0.331 0.000 2.156 52 M HA 0.117 4.594 4.480 -0.006 0.000 0.264 52 M C 2.317 178.501 176.300 -0.193 0.000 1.067 52 M CA 1.875 56.975 55.300 -0.335 0.000 1.131 52 M CB -1.218 31.050 32.600 -0.553 0.000 1.368 52 M HN 0.376 nan 8.290 nan 0.000 0.416 53 R N 0.547 120.858 120.500 -0.314 0.000 2.091 53 R HA -0.145 4.192 4.340 -0.006 0.000 0.238 53 R C 1.849 178.068 176.300 -0.135 0.000 1.136 53 R CA 2.156 58.092 56.100 -0.272 0.000 0.959 53 R CB -2.278 27.816 30.300 -0.343 0.000 0.856 53 R HN 0.642 nan 8.270 nan 0.000 0.437 54 N N -0.314 118.337 118.700 -0.082 0.000 2.106 54 N HA -0.097 4.639 4.740 -0.006 0.000 0.188 54 N C 1.584 177.074 175.510 -0.034 0.000 1.029 54 N CA 1.599 54.627 53.050 -0.036 0.000 0.848 54 N CB -0.611 37.877 38.487 0.002 0.000 1.007 54 N HN 0.507 nan 8.380 nan 0.000 0.423 55 F N 2.134 121.999 119.950 -0.142 0.000 2.065 55 F HA -0.209 4.314 4.527 -0.006 0.000 0.298 55 F C 2.334 178.010 175.800 -0.206 0.000 1.112 55 F CA 1.484 59.391 58.000 -0.155 0.000 1.212 55 F CB -0.501 38.398 39.000 -0.167 0.000 0.975 55 F HN -0.070 nan 8.300 nan 0.000 0.476 56 S N -0.150 115.412 115.700 -0.231 0.000 2.353 56 S HA -0.230 4.237 4.470 -0.006 0.000 0.222 56 S C 1.987 176.370 174.600 -0.362 0.000 1.035 56 S CA 1.481 59.484 58.200 -0.329 0.000 1.025 56 S CB -0.667 62.447 63.200 -0.143 0.000 0.902 56 S HN 0.497 nan 8.310 nan 0.000 0.440 57 E N 0.611 120.665 120.200 -0.243 0.000 2.153 57 E HA -0.138 4.208 4.350 -0.006 0.000 0.194 57 E C 1.814 178.276 176.600 -0.231 0.000 0.988 57 E CA 1.017 57.304 56.400 -0.189 0.000 0.811 57 E CB -0.464 29.171 29.700 -0.109 0.000 0.746 57 E HN 0.579 nan 8.360 nan 0.000 0.466 58 D N -0.299 119.922 120.400 -0.299 0.000 2.085 58 D HA -0.081 4.556 4.640 -0.006 0.000 0.199 58 D C 1.961 177.797 176.300 -0.773 0.000 0.981 58 D CA 1.387 55.219 54.000 -0.281 0.000 0.834 58 D CB -0.394 40.323 40.800 -0.139 0.000 0.992 58 D HN 0.222 nan 8.370 nan 0.000 0.457 59 V N 0.835 120.050 119.914 -1.166 0.000 2.332 59 V HA -0.208 3.908 4.120 -0.006 0.000 0.248 59 V C 2.713 178.284 176.094 -0.871 0.000 1.055 59 V CA 1.248 62.544 62.300 -1.673 0.000 1.038 59 V CB -0.472 30.486 31.823 -1.442 0.000 0.651 59 V HN 0.300 nan 8.190 nan 0.000 0.450 60 L N 0.179 121.083 121.223 -0.531 0.000 2.156 60 L HA -0.021 4.315 4.340 -0.006 0.000 0.208 60 L C 2.633 179.442 176.870 -0.102 0.000 1.095 60 L CA 1.405 56.106 54.840 -0.232 0.000 0.770 60 L CB -1.088 40.854 42.059 -0.196 0.000 0.914 60 L HN 0.475 nan 8.230 nan 0.000 0.439 61 G N -0.350 108.371 108.800 -0.132 0.000 2.450 61 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.220 61 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.220 61 G C 1.057 176.073 174.900 0.193 0.000 1.130 61 G CA 0.263 45.376 45.100 0.022 0.000 0.760 61 G HN 0.323 nan 8.290 nan 0.000 0.557 62 W N 1.211 122.542 121.300 0.051 0.000 2.374 62 W HA -0.080 4.577 4.660 -0.005 0.000 0.288 62 W C 2.759 179.323 176.519 0.075 0.000 1.218 62 W CA 1.426 58.802 57.345 0.053 0.000 1.245 62 W CB -1.172 28.348 29.460 0.099 0.000 1.126 62 W HN 0.352 nan 8.180 nan 0.000 0.545 63 R N 0.100 120.737 120.500 0.230 0.000 2.240 63 R HA 0.031 4.368 4.340 -0.006 0.000 0.203 63 R C 1.509 177.887 176.300 0.131 0.000 1.011 63 R CA 1.294 57.452 56.100 0.096 0.000 1.007 63 R CB -1.145 29.204 30.300 0.083 0.000 0.911 63 R HN 0.183 nan 8.270 nan 0.000 0.468 64 E N 0.566 120.850 120.200 0.141 0.000 2.122 64 E HA 0.139 4.486 4.350 -0.006 0.000 0.190 64 E C 0.881 177.559 176.600 0.130 0.000 0.977 64 E CA 0.847 57.308 56.400 0.103 0.000 0.820 64 E CB 0.377 30.117 29.700 0.066 0.000 0.770 64 E HN 0.866 nan 8.360 nan 0.000 0.462 65 S N -1.512 114.283 115.700 0.159 0.000 2.537 65 S HA 0.359 4.825 4.470 -0.006 0.000 0.271 65 S C 0.007 174.608 174.600 0.003 0.000 1.148 65 S CA -0.686 57.587 58.200 0.122 0.000 0.868 65 S CB 0.948 64.179 63.200 0.053 0.000 1.115 65 S HN 0.038 nan 8.310 nan 0.000 0.461 66 F N 2.425 122.121 119.950 -0.423 0.000 2.216 66 F HA 0.042 4.565 4.527 -0.006 0.000 0.300 66 F C 1.387 176.851 175.800 -0.559 0.000 1.085 66 F CA 1.669 59.104 58.000 -0.942 0.000 1.326 66 F CB -0.816 37.589 39.000 -0.992 0.000 1.027 66 F HN 0.818 nan 8.300 nan 0.000 0.497 67 D N 0.140 120.350 120.400 -0.317 0.000 2.123 67 D HA -0.212 4.424 4.640 -0.006 0.000 0.196 67 D C 2.385 178.547 176.300 -0.230 0.000 0.992 67 D CA 1.604 55.436 54.000 -0.280 0.000 0.833 67 D CB -0.260 40.475 40.800 -0.108 0.000 0.954 67 D HN 0.294 nan 8.370 nan 0.000 0.455 68 L N -0.014 121.129 121.223 -0.133 0.000 2.093 68 L HA -0.094 4.243 4.340 -0.006 0.000 0.208 68 L C 2.165 178.998 176.870 -0.063 0.000 1.085 68 L CA 0.268 55.089 54.840 -0.031 0.000 0.755 68 L CB -0.280 41.820 42.059 0.068 0.000 0.904 68 L HN 0.146 nan 8.230 nan 0.000 0.435 69 L N 0.140 121.238 121.223 -0.208 0.000 1.994 69 L HA -0.207 4.129 4.340 -0.006 0.000 0.208 69 L C 2.275 178.792 176.870 -0.588 0.000 1.071 69 L CA 1.854 56.404 54.840 -0.484 0.000 0.745 69 L CB -0.514 41.186 42.059 -0.599 0.000 0.892 69 L HN 0.103 nan 8.230 nan 0.000 0.431 70 L N -0.834 119.957 121.223 -0.721 0.000 2.275 70 L HA -0.131 4.205 4.340 -0.006 0.000 0.215 70 L C 2.151 178.858 176.870 -0.272 0.000 1.119 70 L CA 1.036 55.462 54.840 -0.691 0.000 0.790 70 L CB -0.592 40.763 42.059 -1.174 0.000 0.919 70 L HN 0.263 nan 8.230 nan 0.000 0.443 71 S N -1.589 114.004 115.700 -0.178 0.000 2.522 71 S HA -0.035 4.431 4.470 -0.006 0.000 0.227 71 S C 1.004 175.590 174.600 -0.023 0.000 0.986 71 S CA 0.130 58.302 58.200 -0.046 0.000 0.929 71 S CB 0.020 63.205 63.200 -0.025 0.000 0.769 71 S HN 0.318 nan 8.310 nan 0.000 0.529 72 S N 1.309 116.973 115.700 -0.059 0.000 2.457 72 S HA 0.250 4.716 4.470 -0.006 0.000 0.289 72 S C 1.068 175.657 174.600 -0.018 0.000 1.163 72 S CA -0.595 57.618 58.200 0.021 0.000 1.078 72 S CB 1.356 64.644 63.200 0.147 0.000 0.987 72 S HN 0.144 nan 8.310 nan 0.000 0.482 73 K N 4.606 125.026 120.400 0.034 0.000 2.032 73 K HA -0.129 4.188 4.320 -0.006 0.000 0.209 73 K C 1.546 178.165 176.600 0.031 0.000 1.048 73 K CA 2.544 58.846 56.287 0.026 0.000 0.927 73 K CB -1.174 31.353 32.500 0.045 0.000 0.712 73 K HN 0.907 nan 8.250 nan 0.000 0.441 74 N N -0.330 118.436 118.700 0.110 0.000 2.188 74 N HA -0.005 4.731 4.740 -0.006 0.000 0.184 74 N C 2.037 177.554 175.510 0.011 0.000 1.018 74 N CA 1.291 54.449 53.050 0.181 0.000 0.858 74 N CB -0.834 37.879 38.487 0.377 0.000 0.989 74 N HN 0.432 nan 8.380 nan 0.000 0.426 75 G N 0.794 109.444 108.800 -0.249 0.000 2.433 75 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.216 75 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.216 75 G C 1.571 176.057 174.900 -0.690 0.000 1.186 75 G CA 0.775 45.154 45.100 -1.202 0.000 0.779 75 G HN 0.197 nan 8.290 nan 0.000 0.543 76 V N 1.457 121.148 119.914 -0.373 0.000 2.407 76 V HA -0.103 4.013 4.120 -0.006 0.000 0.248 76 V C 3.317 179.368 176.094 -0.072 0.000 1.055 76 V CA 2.016 64.198 62.300 -0.197 0.000 1.049 76 V CB -0.632 31.122 31.823 -0.115 0.000 0.662 76 V HN 0.488 nan 8.190 nan 0.000 0.455 77 A N -0.242 122.543 122.820 -0.058 0.000 1.902 77 A HA -0.111 4.205 4.320 -0.006 0.000 0.217 77 A C 2.394 180.023 177.584 0.075 0.000 1.181 77 A CA 2.064 54.112 52.037 0.018 0.000 0.623 77 A CB -0.679 18.344 19.000 0.039 0.000 0.818 77 A HN 0.569 nan 8.150 nan 0.000 0.443 78 A N -1.404 121.433 122.820 0.028 0.000 1.898 78 A HA 0.034 4.350 4.320 -0.006 0.000 0.216 78 A C 2.011 179.671 177.584 0.126 0.000 1.181 78 A CA 1.517 53.652 52.037 0.163 0.000 0.620 78 A CB -0.672 18.488 19.000 0.266 0.000 0.819 78 A HN 0.547 nan 8.150 nan 0.000 0.442 79 F N 0.311 119.985 119.950 -0.459 0.000 2.171 79 F HA -0.147 4.376 4.527 -0.006 0.000 0.300 79 F C 2.292 178.000 175.800 -0.153 0.000 1.090 79 F CA 1.728 59.336 58.000 -0.653 0.000 1.293 79 F CB -0.611 37.941 39.000 -0.747 0.000 1.013 79 F HN 0.526 nan 8.300 nan 0.000 0.486 80 H N 0.013 119.012 119.070 -0.119 0.000 2.321 80 H HA -0.123 4.429 4.556 -0.006 0.000 0.300 80 H C 2.157 177.427 175.328 -0.098 0.000 1.087 80 H CA 1.613 57.574 56.048 -0.146 0.000 1.319 80 H CB -0.317 29.406 29.762 -0.065 0.000 1.379 80 H HN 0.285 nan 8.280 nan 0.000 0.501 81 A N 0.874 123.765 122.820 0.119 0.000 1.908 81 A HA -0.214 4.102 4.320 -0.006 0.000 0.218 81 A C 2.422 180.025 177.584 0.031 0.000 1.181 81 A CA 1.589 53.680 52.037 0.090 0.000 0.627 81 A CB -1.318 17.787 19.000 0.174 0.000 0.818 81 A HN 0.547 nan 8.150 nan 0.000 0.445 82 F N 0.629 120.568 119.950 -0.019 0.000 2.102 82 F HA -0.139 4.385 4.527 -0.005 0.000 0.298 82 F C 1.871 177.558 175.800 -0.188 0.000 1.105 82 F CA 1.786 59.789 58.000 0.005 0.000 1.239 82 F CB -0.319 38.850 39.000 0.282 0.000 0.991 82 F HN 0.137 nan 8.300 nan 0.000 0.474 83 L N 0.161 121.108 121.223 -0.459 0.000 2.131 83 L HA -0.227 4.109 4.340 -0.006 0.000 0.210 83 L C 2.430 178.958 176.870 -0.570 0.000 1.092 83 L CA 1.412 55.876 54.840 -0.627 0.000 0.759 83 L CB -0.730 40.952 42.059 -0.630 0.000 0.903 83 L HN 0.143 nan 8.230 nan 0.000 0.435 84 K N -0.188 119.900 120.400 -0.519 0.000 2.063 84 K HA -0.197 4.119 4.320 -0.006 0.000 0.208 84 K C 2.169 178.391 176.600 -0.629 0.000 1.048 84 K CA 2.046 58.056 56.287 -0.463 0.000 0.928 84 K CB -0.344 31.964 32.500 -0.320 0.000 0.713 84 K HN 0.475 nan 8.250 nan 0.000 0.442 85 T N -0.916 113.281 114.554 -0.595 0.000 2.833 85 T HA -0.139 4.207 4.350 -0.006 0.000 0.269 85 T C 1.449 175.638 174.700 -0.852 0.000 1.054 85 T CA 1.178 62.887 62.100 -0.652 0.000 1.135 85 T CB -0.094 68.520 68.868 -0.423 0.000 0.869 85 T HN 0.240 nan 8.240 nan 0.000 0.466 86 E N 0.083 119.828 120.200 -0.758 0.000 2.463 86 E HA 0.249 4.596 4.350 -0.006 0.000 0.193 86 E C -0.483 175.967 176.600 -0.251 0.000 1.041 86 E CA -0.440 55.666 56.400 -0.489 0.000 0.879 86 E CB -0.152 29.264 29.700 -0.473 0.000 0.997 86 E HN 0.586 nan 8.360 nan 0.000 0.478 87 F N 0.604 120.434 119.950 -0.200 0.000 3.090 87 F HA -0.254 4.270 4.527 -0.004 0.000 0.282 87 F C 0.986 176.702 175.800 -0.139 0.000 0.923 87 F CA 0.991 58.903 58.000 -0.146 0.000 0.977 87 F CB -2.561 36.378 39.000 -0.103 0.000 0.954 87 F HN 0.055 nan 8.300 nan 0.000 0.695 88 S N -1.531 114.103 115.700 -0.110 0.000 2.819 88 S HA 0.119 4.586 4.470 -0.006 0.000 0.249 88 S C 1.398 175.913 174.600 -0.142 0.000 1.030 88 S CA 0.059 58.202 58.200 -0.095 0.000 1.052 88 S CB 0.245 63.382 63.200 -0.106 0.000 1.017 88 S HN 0.493 nan 8.310 nan 0.000 0.576 89 E N 2.923 123.002 120.200 -0.202 0.000 2.338 89 E HA -0.216 4.130 4.350 -0.006 0.000 0.197 89 E C 1.497 178.071 176.600 -0.044 0.000 1.007 89 E CA 1.199 57.439 56.400 -0.267 0.000 0.849 89 E CB -0.382 28.988 29.700 -0.550 0.000 0.774 89 E HN 0.820 nan 8.360 nan 0.000 0.506 90 E N 1.624 121.849 120.200 0.042 0.000 2.204 90 E HA -0.203 4.143 4.350 -0.006 0.000 0.195 90 E C 1.199 177.889 176.600 0.149 0.000 0.990 90 E CA 0.884 57.391 56.400 0.178 0.000 0.821 90 E CB -0.531 29.286 29.700 0.194 0.000 0.750 90 E HN 0.200 nan 8.360 nan 0.000 0.477 91 N N 0.826 119.573 118.700 0.078 0.000 2.142 91 N HA -0.101 4.636 4.740 -0.006 0.000 0.186 91 N C 1.915 177.508 175.510 0.139 0.000 1.023 91 N CA 1.002 54.116 53.050 0.106 0.000 0.852 91 N CB -0.361 38.169 38.487 0.073 0.000 0.998 91 N HN 0.208 nan 8.380 nan 0.000 0.424 92 L N 1.806 123.081 121.223 0.088 0.000 2.068 92 L HA 0.005 4.341 4.340 -0.006 0.000 0.204 92 L C 1.871 178.828 176.870 0.145 0.000 1.076 92 L CA 1.512 56.426 54.840 0.124 0.000 0.753 92 L CB -0.551 41.546 42.059 0.064 0.000 0.910 92 L HN 0.086 nan 8.230 nan 0.000 0.439 93 E N -0.941 119.348 120.200 0.148 0.000 2.097 93 E HA -0.306 4.040 4.350 -0.006 0.000 0.196 93 E C 2.050 178.526 176.600 -0.206 0.000 1.000 93 E CA 1.759 58.223 56.400 0.107 0.000 0.804 93 E CB -0.424 29.456 29.700 0.300 0.000 0.740 93 E HN 0.497 nan 8.360 nan 0.000 0.454 94 F N 0.342 119.888 119.950 -0.672 0.000 2.075 94 F HA -0.211 4.314 4.527 -0.004 0.000 0.297 94 F C 2.116 177.642 175.800 -0.458 0.000 1.113 94 F CA 1.700 59.056 58.000 -1.075 0.000 1.218 94 F CB -0.707 37.754 39.000 -0.899 0.000 0.984 94 F HN 0.090 nan 8.300 nan 0.000 0.472 95 W N 0.947 121.964 121.300 -0.471 0.000 2.321 95 W HA -0.253 4.403 4.660 -0.007 0.000 0.306 95 W C 2.117 178.399 176.519 -0.394 0.000 1.217 95 W CA 2.436 59.515 57.345 -0.443 0.000 1.257 95 W CB -0.443 28.910 29.460 -0.178 0.000 1.145 95 W HN 0.088 nan 8.180 nan 0.000 0.509 96 L N 0.046 121.247 121.223 -0.036 0.000 2.056 96 L HA -0.154 4.182 4.340 -0.006 0.000 0.207 96 L C 2.746 179.464 176.870 -0.253 0.000 1.078 96 L CA 1.229 56.014 54.840 -0.092 0.000 0.749 96 L CB -1.300 40.787 42.059 0.047 0.000 0.901 96 L HN 0.080 nan 8.230 nan 0.000 0.433 97 A N -0.746 121.899 122.820 -0.292 0.000 1.908 97 A HA -0.257 4.059 4.320 -0.006 0.000 0.218 97 A C 2.397 179.763 177.584 -0.364 0.000 1.181 97 A CA 2.003 53.878 52.037 -0.271 0.000 0.627 97 A CB -1.211 17.639 19.000 -0.250 0.000 0.818 97 A HN 0.551 nan 8.150 nan 0.000 0.445 98 C N -0.738 118.173 119.300 -0.649 0.000 2.429 98 C HA -0.056 4.400 4.460 -0.006 0.000 0.277 98 C C 2.687 177.472 174.990 -0.343 0.000 1.262 98 C CA 1.019 59.698 59.018 -0.566 0.000 1.733 98 C CB -1.038 26.207 27.740 -0.824 0.000 2.010 98 C HN 0.588 nan 8.230 nan 0.000 0.483 99 E N 0.970 120.858 120.200 -0.519 0.000 2.077 99 E HA -0.149 4.197 4.350 -0.006 0.000 0.193 99 E C 2.146 178.614 176.600 -0.219 0.000 0.989 99 E CA 1.183 57.319 56.400 -0.440 0.000 0.800 99 E CB -0.412 28.946 29.700 -0.570 0.000 0.746 99 E HN 0.644 nan 8.360 nan 0.000 0.452 100 E N 0.163 120.269 120.200 -0.155 0.000 2.072 100 E HA -0.129 4.217 4.350 -0.006 0.000 0.191 100 E C 1.980 178.563 176.600 -0.028 0.000 0.985 100 E CA 0.316 56.671 56.400 -0.075 0.000 0.801 100 E CB -0.578 29.094 29.700 -0.046 0.000 0.750 100 E HN 0.233 nan 8.360 nan 0.000 0.452 101 F N 3.200 123.074 119.950 -0.126 0.000 2.091 101 F HA -0.234 4.290 4.527 -0.005 0.000 0.299 101 F C 2.106 177.879 175.800 -0.045 0.000 1.103 101 F CA 2.054 60.018 58.000 -0.060 0.000 1.228 101 F CB -0.092 38.883 39.000 -0.043 0.000 0.984 101 F HN -0.035 nan 8.300 nan 0.000 0.477 102 K N 0.106 120.463 120.400 -0.073 0.000 2.504 102 K HA -0.083 4.234 4.320 -0.006 0.000 0.195 102 K C 1.442 177.920 176.600 -0.204 0.000 1.036 102 K CA 1.165 57.355 56.287 -0.162 0.000 0.984 102 K CB -0.352 32.132 32.500 -0.026 0.000 0.788 102 K HN 0.294 nan 8.250 nan 0.000 0.488 103 K N 0.828 121.115 120.400 -0.188 0.000 2.400 103 K HA 0.185 4.501 4.320 -0.006 0.000 0.194 103 K C 0.249 176.748 176.600 -0.167 0.000 1.033 103 K CA 0.033 56.231 56.287 -0.148 0.000 1.021 103 K CB 0.172 32.607 32.500 -0.108 0.000 0.808 103 K HN 0.153 nan 8.250 nan 0.000 0.505 104 I N 1.959 122.378 120.570 -0.251 0.000 2.471 104 I HA 0.015 4.182 4.170 -0.006 0.000 0.286 104 I C 1.236 177.225 176.117 -0.213 0.000 1.079 104 I CA -0.096 61.065 61.300 -0.231 0.000 1.398 104 I CB 0.849 38.666 38.000 -0.306 0.000 1.403 104 I HN 0.036 nan 8.210 nan 0.000 0.530 105 R N 2.792 123.210 120.500 -0.136 0.000 2.225 105 R HA 0.099 4.435 4.340 -0.006 0.000 0.194 105 R C 0.857 177.106 176.300 -0.085 0.000 0.957 105 R CA 0.180 56.216 56.100 -0.107 0.000 1.042 105 R CB -0.012 30.242 30.300 -0.076 0.000 1.004 105 R HN 0.644 nan 8.270 nan 0.000 0.509 106 S N 0.569 116.226 115.700 -0.072 0.000 2.549 106 S HA 0.260 4.727 4.470 -0.006 0.000 0.279 106 S C 1.338 175.912 174.600 -0.044 0.000 1.321 106 S CA 0.207 58.380 58.200 -0.046 0.000 1.054 106 S CB 1.442 64.624 63.200 -0.029 0.000 0.899 106 S HN 0.300 nan 8.310 nan 0.000 0.497 107 A N 4.086 126.890 122.820 -0.027 0.000 1.902 107 A HA -0.040 4.277 4.320 -0.006 0.000 0.217 107 A C 2.347 179.936 177.584 0.009 0.000 1.181 107 A CA 2.078 54.106 52.037 -0.015 0.000 0.623 107 A CB -1.732 17.262 19.000 -0.009 0.000 0.818 107 A HN 1.084 nan 8.150 nan 0.000 0.443 108 T N -1.709 112.854 114.554 0.014 0.000 2.821 108 T HA -0.079 4.267 4.350 -0.006 0.000 0.267 108 T C 1.733 176.464 174.700 0.052 0.000 1.046 108 T CA 1.311 63.432 62.100 0.036 0.000 1.139 108 T CB -0.215 68.670 68.868 0.029 0.000 0.871 108 T HN 0.421 nan 8.240 nan 0.000 0.454 109 K N 1.083 121.502 120.400 0.031 0.000 2.155 109 K HA 0.186 4.503 4.320 -0.006 0.000 0.203 109 K C 2.322 178.961 176.600 0.065 0.000 1.052 109 K CA 0.535 56.846 56.287 0.041 0.000 0.948 109 K CB -0.486 32.018 32.500 0.006 0.000 0.728 109 K HN 0.375 nan 8.250 nan 0.000 0.448 110 L N 0.808 122.044 121.223 0.022 0.000 2.017 110 L HA -0.185 4.151 4.340 -0.006 0.000 0.208 110 L C 2.628 179.651 176.870 0.255 0.000 1.073 110 L CA 1.350 56.222 54.840 0.053 0.000 0.745 110 L CB -0.592 41.428 42.059 -0.064 0.000 0.894 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 A N -0.238 122.677 122.820 0.158 0.000 1.933 111 A HA -0.218 4.099 4.320 -0.006 0.000 0.218 111 A C 2.520 180.254 177.584 0.251 0.000 1.175 111 A CA 2.014 54.147 52.037 0.160 0.000 0.628 111 A CB -0.683 18.399 19.000 0.137 0.000 0.814 111 A HN 0.539 nan 8.150 nan 0.000 0.444 112 S N -0.376 115.460 115.700 0.226 0.000 2.357 112 S HA -0.169 4.297 4.470 -0.006 0.000 0.221 112 S C 2.045 176.795 174.600 0.249 0.000 1.031 112 S CA 1.346 59.682 58.200 0.226 0.000 0.982 112 S CB -0.422 62.864 63.200 0.144 0.000 0.853 112 S HN 0.435 nan 8.310 nan 0.000 0.458 113 R N 2.175 122.834 120.500 0.265 0.000 2.091 113 R HA 0.142 4.479 4.340 -0.006 0.000 0.238 113 R C 2.443 178.945 176.300 0.336 0.000 1.136 113 R CA 1.609 57.901 56.100 0.321 0.000 0.959 113 R CB -1.329 29.209 30.300 0.398 0.000 0.856 113 R HN 0.540 nan 8.270 nan 0.000 0.437 114 A N -0.001 123.057 122.820 0.397 0.000 1.883 114 A HA -0.215 4.101 4.320 -0.006 0.000 0.217 114 A C 1.961 179.685 177.584 0.234 0.000 1.186 114 A CA 1.794 53.977 52.037 0.242 0.000 0.624 114 A CB -0.902 18.138 19.000 0.067 0.000 0.822 114 A HN 0.475 nan 8.150 nan 0.000 0.444 115 H N -0.293 118.904 119.070 0.211 0.000 2.352 115 H HA -0.149 4.403 4.556 -0.006 0.000 0.299 115 H C 2.289 177.746 175.328 0.216 0.000 1.097 115 H CA 1.998 58.155 56.048 0.183 0.000 1.311 115 H CB -0.305 29.523 29.762 0.108 0.000 1.377 115 H HN 0.702 nan 8.280 nan 0.000 0.504 116 Q N 0.028 120.001 119.800 0.288 0.000 2.050 116 Q HA -0.098 4.238 4.340 -0.006 0.000 0.202 116 Q C 2.603 178.701 176.000 0.164 0.000 0.980 116 Q CA 1.268 57.183 55.803 0.187 0.000 0.840 116 Q CB 0.005 28.829 28.738 0.144 0.000 0.898 116 Q HN 0.435 nan 8.270 nan 0.000 0.424 117 I N -0.071 120.606 120.570 0.178 0.000 2.226 117 I HA -0.260 3.906 4.170 -0.006 0.000 0.245 117 I C 2.157 178.421 176.117 0.245 0.000 1.100 117 I CA 1.002 62.395 61.300 0.156 0.000 1.374 117 I CB -0.264 37.572 38.000 -0.272 0.000 1.057 117 I HN 0.163 nan 8.210 nan 0.000 0.413 118 F N 2.066 122.138 119.950 0.203 0.000 2.069 118 F HA -0.255 4.269 4.527 -0.005 0.000 0.298 118 F C 2.455 178.312 175.800 0.095 0.000 1.113 118 F CA 1.945 60.073 58.000 0.213 0.000 1.214 118 F CB -0.226 38.902 39.000 0.213 0.000 0.978 118 F HN 0.022 nan 8.300 nan 0.000 0.474 119 E N -0.563 119.755 120.200 0.197 0.000 2.204 119 E HA -0.243 4.104 4.350 -0.006 0.000 0.194 119 E C 1.936 178.453 176.600 -0.138 0.000 0.989 119 E CA 1.255 57.672 56.400 0.028 0.000 0.824 119 E CB -0.161 29.611 29.700 0.120 0.000 0.756 119 E HN 0.521 nan 8.360 nan 0.000 0.477 120 E N -0.402 119.673 120.200 -0.209 0.000 2.122 120 E HA -0.083 4.264 4.350 -0.006 0.000 0.190 120 E C 0.935 177.106 176.600 -0.714 0.000 0.977 120 E CA 0.958 57.052 56.400 -0.510 0.000 0.820 120 E CB 0.178 29.427 29.700 -0.753 0.000 0.770 120 E HN 0.178 nan 8.360 nan 0.000 0.462 121 F N -1.276 118.568 119.950 -0.177 0.000 2.778 121 F HA 0.284 4.807 4.527 -0.007 0.000 0.314 121 F C 1.438 176.984 175.800 -0.422 0.000 1.073 121 F CA -0.257 57.569 58.000 -0.290 0.000 1.218 121 F CB 0.588 39.356 39.000 -0.386 0.000 1.037 121 F HN 0.035 nan 8.300 nan 0.000 0.594 122 I N -0.489 119.890 120.570 -0.317 0.000 3.565 122 I HA 0.085 4.251 4.170 -0.006 0.000 0.287 122 I C 1.157 176.914 176.117 -0.599 0.000 1.193 122 I CA 0.132 61.161 61.300 -0.451 0.000 1.402 122 I CB -0.863 36.919 38.000 -0.364 0.000 1.284 122 I HN 0.109 nan 8.210 nan 0.000 0.454 123 C N 1.110 119.907 119.300 -0.839 0.000 2.700 123 C HA 0.414 4.870 4.460 -0.006 0.000 0.397 123 C C 1.443 176.274 174.990 -0.266 0.000 1.301 123 C CA -0.843 57.805 59.018 -0.616 0.000 2.219 123 C CB 0.400 27.843 27.740 -0.494 0.000 2.699 123 C HN 0.421 nan 8.230 nan 0.000 0.669 124 S N 2.112 117.729 115.700 -0.139 0.000 2.558 124 S HA 0.123 4.590 4.470 -0.006 0.000 0.293 124 S C 0.832 175.387 174.600 -0.075 0.000 1.292 124 S CA 0.683 58.838 58.200 -0.075 0.000 1.063 124 S CB -0.169 63.022 63.200 -0.015 0.000 0.831 124 S HN 1.017 nan 8.310 nan 0.000 0.499 125 E N -0.732 119.426 120.200 -0.069 0.000 2.971 125 E HA -0.236 4.110 4.350 -0.006 0.000 0.278 125 E C 0.246 176.792 176.600 -0.088 0.000 1.009 125 E CA 1.021 57.382 56.400 -0.065 0.000 0.862 125 E CB -2.553 27.121 29.700 -0.044 0.000 1.436 125 E HN 0.794 nan 8.360 nan 0.000 0.434 126 A N 1.443 124.186 122.820 -0.128 0.000 2.520 126 A HA 0.239 4.555 4.320 -0.006 0.000 0.235 126 A C -0.275 177.222 177.584 -0.145 0.000 1.065 126 A CA -0.087 51.853 52.037 -0.161 0.000 0.764 126 A CB 0.174 19.039 19.000 -0.225 0.000 1.002 126 A HN -0.037 nan 8.150 nan 0.000 0.502 127 P HA -0.105 nan 4.420 nan 0.000 0.221 127 P C 0.244 177.460 177.300 -0.139 0.000 1.145 127 P CA 1.439 64.458 63.100 -0.135 0.000 0.795 127 P CB 0.137 31.753 31.700 -0.140 0.000 0.775 128 K N 0.097 120.375 120.400 -0.203 0.000 3.202 128 K HA 0.161 4.478 4.320 -0.006 0.000 0.206 128 K C 0.057 176.645 176.600 -0.019 0.000 1.142 128 K CA -0.286 55.935 56.287 -0.109 0.000 0.979 128 K CB 0.632 33.035 32.500 -0.162 0.000 0.863 128 K HN 0.088 nan 8.250 nan 0.000 0.479 129 E N 2.111 122.271 120.200 -0.068 0.000 2.376 129 E HA 0.042 4.388 4.350 -0.006 0.000 0.266 129 E C -0.061 176.513 176.600 -0.044 0.000 1.009 129 E CA -0.391 55.960 56.400 -0.081 0.000 0.902 129 E CB 0.752 30.392 29.700 -0.100 0.000 0.972 129 E HN 0.116 nan 8.360 nan 0.000 0.439 130 V N 2.465 122.329 119.914 -0.085 0.000 2.743 130 V HA 0.281 4.397 4.120 -0.006 0.000 0.301 130 V C 0.126 176.175 176.094 -0.075 0.000 1.057 130 V CA -1.057 61.191 62.300 -0.086 0.000 1.006 130 V CB 1.536 33.242 31.823 -0.196 0.000 1.024 130 V HN 0.667 nan 8.190 nan 0.000 0.473 131 N N 3.701 122.380 118.700 -0.034 0.000 2.605 131 N HA 0.365 5.101 4.740 -0.006 0.000 0.258 131 N C -0.554 174.949 175.510 -0.011 0.000 1.156 131 N CA -0.342 52.697 53.050 -0.018 0.000 1.008 131 N CB -0.587 37.900 38.487 -0.000 0.000 1.354 131 N HN 0.873 nan 8.380 nan 0.000 0.509 132 I N -1.212 119.345 120.570 -0.023 0.000 2.892 132 I HA 0.627 4.793 4.170 -0.006 0.000 0.306 132 I C -0.310 175.814 176.117 0.011 0.000 1.078 132 I CA -1.287 60.012 61.300 -0.003 0.000 1.032 132 I CB 1.749 39.739 38.000 -0.016 0.000 1.229 132 I HN 0.125 nan 8.210 nan 0.000 0.435 133 D N 1.531 121.950 120.400 0.032 0.000 2.377 133 D HA 0.032 4.668 4.640 -0.006 0.000 0.245 133 D C 0.943 177.286 176.300 0.072 0.000 1.196 133 D CA 0.077 54.111 54.000 0.057 0.000 0.962 133 D CB 0.419 41.257 40.800 0.062 0.000 1.127 133 D HN 0.738 nan 8.370 nan 0.000 0.471 134 H N -0.271 118.809 119.070 0.017 0.000 2.387 134 H HA -0.150 4.403 4.556 -0.005 0.000 0.299 134 H C 1.479 176.827 175.328 0.033 0.000 1.090 134 H CA 1.924 57.986 56.048 0.023 0.000 1.332 134 H CB 0.344 30.117 29.762 0.019 0.000 1.386 134 H HN 0.706 nan 8.280 nan 0.000 0.516 135 E N -0.361 119.896 120.200 0.095 0.000 2.051 135 E HA -0.130 4.217 4.350 -0.006 0.000 0.192 135 E C 1.896 178.496 176.600 0.000 0.000 0.991 135 E CA 1.744 58.175 56.400 0.050 0.000 0.799 135 E CB 0.179 29.922 29.700 0.073 0.000 0.748 135 E HN 0.439 nan 8.360 nan 0.000 0.449 136 T N 0.537 115.100 114.554 0.015 0.000 2.867 136 T HA -0.142 4.205 4.350 -0.006 0.000 0.268 136 T C 1.834 176.544 174.700 0.016 0.000 1.057 136 T CA 1.229 63.345 62.100 0.026 0.000 1.136 136 T CB -0.188 68.708 68.868 0.047 0.000 0.874 136 T HN 0.172 nan 8.240 nan 0.000 0.466 137 R N 0.892 121.375 120.500 -0.029 0.000 2.073 137 R HA -0.066 4.271 4.340 -0.006 0.000 0.229 137 R C 2.368 178.670 176.300 0.004 0.000 1.120 137 R CA 1.374 57.467 56.100 -0.012 0.000 0.967 137 R CB -0.107 30.143 30.300 -0.082 0.000 0.862 137 R HN 0.215 nan 8.270 nan 0.000 0.436 138 E N 0.655 120.766 120.200 -0.147 0.000 2.072 138 E HA -0.173 4.174 4.350 -0.006 0.000 0.191 138 E C 1.849 178.417 176.600 -0.053 0.000 0.985 138 E CA 0.918 57.241 56.400 -0.129 0.000 0.801 138 E CB -0.217 29.349 29.700 -0.222 0.000 0.750 138 E HN 0.289 nan 8.360 nan 0.000 0.452 139 L N 0.130 121.332 121.223 -0.036 0.000 2.017 139 L HA -0.178 4.159 4.340 -0.006 0.000 0.208 139 L C 2.131 178.969 176.870 -0.052 0.000 1.073 139 L CA 2.219 57.040 54.840 -0.032 0.000 0.745 139 L CB -0.898 41.154 42.059 -0.012 0.000 0.894 139 L HN 0.157 nan 8.230 nan 0.000 0.432 140 T N -0.539 114.009 114.554 -0.010 0.000 2.652 140 T HA -0.272 4.074 4.350 -0.006 0.000 0.267 140 T C 1.970 176.583 174.700 -0.145 0.000 1.039 140 T CA 1.738 63.816 62.100 -0.036 0.000 1.153 140 T CB -0.392 68.579 68.868 0.173 0.000 0.863 140 T HN 0.358 nan 8.240 nan 0.000 0.428 141 R N 0.396 120.846 120.500 -0.084 0.000 2.103 141 R HA -0.138 4.199 4.340 -0.006 0.000 0.242 141 R C 2.456 178.579 176.300 -0.296 0.000 1.142 141 R CA 1.708 57.580 56.100 -0.380 0.000 0.960 141 R CB -0.275 29.936 30.300 -0.150 0.000 0.858 141 R HN 0.277 nan 8.270 nan 0.000 0.439 142 M N 0.447 119.944 119.600 -0.171 0.000 2.236 142 M HA -0.001 4.476 4.480 -0.006 0.000 0.266 142 M C 1.824 178.032 176.300 -0.154 0.000 1.070 142 M CA 1.248 56.467 55.300 -0.135 0.000 1.137 142 M CB -1.069 31.481 32.600 -0.083 0.000 1.378 142 M HN 0.323 nan 8.290 nan 0.000 0.426 143 N N 0.818 119.409 118.700 -0.182 0.000 2.272 143 N HA -0.028 4.708 4.740 -0.006 0.000 0.185 143 N C 1.523 176.886 175.510 -0.245 0.000 1.014 143 N CA 1.169 54.099 53.050 -0.201 0.000 0.870 143 N CB -0.589 37.748 38.487 -0.250 0.000 0.975 143 N HN 0.449 nan 8.380 nan 0.000 0.433 144 L N 0.844 121.873 121.223 -0.323 0.000 2.362 144 L HA -0.132 4.204 4.340 -0.006 0.000 0.219 144 L C 2.108 178.838 176.870 -0.234 0.000 1.134 144 L CA 0.669 55.282 54.840 -0.379 0.000 0.807 144 L CB -0.245 41.484 42.059 -0.550 0.000 0.927 144 L HN 0.238 nan 8.230 nan 0.000 0.447 145 Q N -1.135 118.572 119.800 -0.155 0.000 2.096 145 Q HA -0.170 4.167 4.340 -0.006 0.000 0.204 145 Q C 0.963 176.930 176.000 -0.055 0.000 0.982 145 Q CA 1.619 57.375 55.803 -0.079 0.000 0.850 145 Q CB 0.012 28.711 28.738 -0.065 0.000 0.901 145 Q HN 0.215 nan 8.270 nan 0.000 0.422 146 T N -0.262 114.251 114.554 -0.068 0.000 3.296 146 T HA 0.491 4.837 4.350 -0.006 0.000 0.333 146 T C -1.208 173.465 174.700 -0.047 0.000 1.280 146 T CA -0.428 61.647 62.100 -0.042 0.000 1.558 146 T CB 0.249 69.099 68.868 -0.030 0.000 0.929 146 T HN 0.242 nan 8.240 nan 0.000 0.596 147 A N 3.365 126.157 122.820 -0.047 0.000 2.545 147 A HA 0.534 4.850 4.320 -0.006 0.000 0.253 147 A C 1.044 178.653 177.584 0.042 0.000 1.074 147 A CA 0.300 52.329 52.037 -0.014 0.000 0.760 147 A CB -0.227 18.793 19.000 0.034 0.000 1.005 147 A HN 0.860 nan 8.150 nan 0.000 0.506 148 T N -1.078 113.503 114.554 0.045 0.000 2.905 148 T HA 0.641 4.988 4.350 -0.006 0.000 0.283 148 T C 1.114 175.870 174.700 0.092 0.000 1.031 148 T CA -0.029 62.085 62.100 0.024 0.000 1.002 148 T CB 1.364 70.227 68.868 -0.008 0.000 1.200 148 T HN 1.189 nan 8.240 nan 0.000 0.560 149 A N 0.311 123.125 122.820 -0.011 0.000 2.172 149 A HA 0.104 4.421 4.320 -0.006 0.000 0.216 149 A C 2.111 179.795 177.584 0.166 0.000 1.154 149 A CA 1.609 53.638 52.037 -0.013 0.000 0.701 149 A CB -1.370 17.555 19.000 -0.124 0.000 0.789 149 A HN 1.099 nan 8.150 nan 0.000 0.465 150 T N -4.901 109.716 114.554 0.104 0.000 3.122 150 T HA -0.007 4.340 4.350 -0.006 0.000 0.250 150 T C 1.505 176.219 174.700 0.024 0.000 1.067 150 T CA 0.562 62.703 62.100 0.070 0.000 0.966 150 T CB -1.005 67.875 68.868 0.020 0.000 1.002 150 T HN 0.386 nan 8.240 nan 0.000 0.542 151 C N 1.054 120.355 119.300 0.001 0.000 2.391 151 C HA -0.056 4.401 4.460 -0.006 0.000 0.276 151 C C 1.487 176.158 174.990 -0.532 0.000 1.217 151 C CA 0.659 59.474 59.018 -0.338 0.000 1.766 151 C CB -1.579 25.839 27.740 -0.536 0.000 2.046 151 C HN 0.683 nan 8.230 nan 0.000 0.475 152 F N 0.366 120.303 119.950 -0.022 0.000 2.639 152 F HA 0.241 4.764 4.527 -0.007 0.000 0.302 152 F C 1.595 177.405 175.800 0.017 0.000 1.097 152 F CA -0.012 57.986 58.000 -0.003 0.000 1.294 152 F CB -0.459 38.486 39.000 -0.091 0.000 1.027 152 F HN 0.104 nan 8.300 nan 0.000 0.550 153 D N 1.130 121.600 120.400 0.116 0.000 2.116 153 D HA -0.211 4.426 4.640 -0.006 0.000 0.193 153 D C 2.397 178.761 176.300 0.108 0.000 0.998 153 D CA 1.682 55.733 54.000 0.085 0.000 0.836 153 D CB -0.264 40.566 40.800 0.050 0.000 0.951 153 D HN 0.258 nan 8.370 nan 0.000 0.449 154 A N 0.844 123.725 122.820 0.102 0.000 1.877 154 A HA -0.040 4.276 4.320 -0.006 0.000 0.216 154 A C 2.312 179.989 177.584 0.155 0.000 1.186 154 A CA 2.447 54.547 52.037 0.105 0.000 0.620 154 A CB -0.835 18.209 19.000 0.073 0.000 0.822 154 A HN 0.244 nan 8.150 nan 0.000 0.443 155 A N -0.877 122.075 122.820 0.220 0.000 1.902 155 A HA -0.222 4.095 4.320 -0.006 0.000 0.217 155 A C 2.216 180.043 177.584 0.405 0.000 1.181 155 A CA 1.853 54.069 52.037 0.298 0.000 0.623 155 A CB -0.643 18.600 19.000 0.405 0.000 0.818 155 A HN 0.665 nan 8.150 nan 0.000 0.443 156 Q N -0.620 119.397 119.800 0.361 0.000 2.096 156 Q HA -0.137 4.199 4.340 -0.006 0.000 0.204 156 Q C 2.028 178.188 176.000 0.266 0.000 0.982 156 Q CA 1.754 57.692 55.803 0.225 0.000 0.850 156 Q CB -0.540 28.163 28.738 -0.059 0.000 0.901 156 Q HN 0.588 nan 8.270 nan 0.000 0.422 157 G N 0.759 109.680 108.800 0.202 0.000 2.422 157 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.218 157 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.218 157 G C 1.430 176.438 174.900 0.180 0.000 1.146 157 G CA 0.604 45.814 45.100 0.183 0.000 0.769 157 G HN 0.155 nan 8.290 nan 0.000 0.547 158 K N 0.406 120.911 120.400 0.174 0.000 2.057 158 K HA -0.026 4.291 4.320 -0.006 0.000 0.206 158 K C 2.689 179.387 176.600 0.162 0.000 1.050 158 K CA 1.378 57.751 56.287 0.143 0.000 0.935 158 K CB -1.046 31.526 32.500 0.120 0.000 0.715 158 K HN 0.260 nan 8.250 nan 0.000 0.439 159 T N 1.258 115.949 114.554 0.229 0.000 2.777 159 T HA -0.113 4.234 4.350 -0.006 0.000 0.266 159 T C 1.936 176.778 174.700 0.237 0.000 1.040 159 T CA 1.124 63.373 62.100 0.247 0.000 1.141 159 T CB -0.061 69.038 68.868 0.385 0.000 0.868 159 T HN 0.286 nan 8.240 nan 0.000 0.444 160 R N 0.816 121.485 120.500 0.282 0.000 2.096 160 R HA -0.156 4.181 4.340 -0.006 0.000 0.240 160 R C 2.263 178.675 176.300 0.185 0.000 1.139 160 R CA 1.992 58.235 56.100 0.237 0.000 0.952 160 R CB -0.705 29.753 30.300 0.263 0.000 0.854 160 R HN 0.308 nan 8.270 nan 0.000 0.436 161 T N 1.905 116.542 114.554 0.139 0.000 2.746 161 T HA -0.114 4.232 4.350 -0.006 0.000 0.267 161 T C 1.901 176.629 174.700 0.047 0.000 1.039 161 T CA 1.394 63.539 62.100 0.077 0.000 1.142 161 T CB -0.195 68.719 68.868 0.076 0.000 0.866 161 T HN 0.186 nan 8.240 nan 0.000 0.444 162 L N 0.211 121.477 121.223 0.072 0.000 2.021 162 L HA -0.206 4.131 4.340 -0.006 0.000 0.215 162 L C 2.732 179.627 176.870 0.042 0.000 1.074 162 L CA 1.688 56.562 54.840 0.057 0.000 0.760 162 L CB -0.519 41.583 42.059 0.072 0.000 0.889 162 L HN 0.350 nan 8.230 nan 0.000 0.433 163 M N -1.326 118.311 119.600 0.062 0.000 2.156 163 M HA -0.187 4.290 4.480 -0.006 0.000 0.264 163 M C 2.209 178.394 176.300 -0.192 0.000 1.067 163 M CA 1.467 56.806 55.300 0.065 0.000 1.131 163 M CB -0.409 32.358 32.600 0.278 0.000 1.368 163 M HN 0.187 nan 8.290 nan 0.000 0.416 164 E N 0.464 120.412 120.200 -0.420 0.000 2.110 164 E HA -0.170 4.177 4.350 -0.006 0.000 0.193 164 E C 2.079 178.546 176.600 -0.220 0.000 0.988 164 E CA 1.194 57.195 56.400 -0.665 0.000 0.804 164 E CB 0.295 29.746 29.700 -0.416 0.000 0.745 164 E HN 0.183 nan 8.360 nan 0.000 0.458 165 K N -0.242 120.100 120.400 -0.098 0.000 2.116 165 K HA -0.077 4.239 4.320 -0.006 0.000 0.203 165 K C 1.485 178.074 176.600 -0.019 0.000 1.052 165 K CA 1.511 57.776 56.287 -0.037 0.000 0.952 165 K CB -0.245 32.250 32.500 -0.009 0.000 0.729 165 K HN 0.352 nan 8.250 nan 0.000 0.446 166 D N -1.244 119.157 120.400 0.002 0.000 3.161 166 D HA 0.124 4.760 4.640 -0.006 0.000 0.287 166 D C 1.886 178.242 176.300 0.093 0.000 1.343 166 D CA 1.081 55.105 54.000 0.039 0.000 1.070 166 D CB 0.018 40.844 40.800 0.043 0.000 1.188 166 D HN 0.107 nan 8.370 nan 0.000 0.409 167 S N -0.667 115.126 115.700 0.155 0.000 2.414 167 S HA -0.061 4.406 4.470 -0.006 0.000 0.227 167 S C 1.676 176.551 174.600 0.457 0.000 1.022 167 S CA 0.415 58.818 58.200 0.338 0.000 0.958 167 S CB -0.310 63.076 63.200 0.309 0.000 0.797 167 S HN 0.372 nan 8.310 nan 0.000 0.493 168 Y N 3.459 123.817 120.300 0.096 0.000 2.163 168 Y HA 0.012 4.558 4.550 -0.006 0.000 0.288 168 Y C -1.301 174.553 175.900 -0.078 0.000 1.136 168 Y CA 0.735 58.758 58.100 -0.128 0.000 1.147 168 Y CB -1.585 36.443 38.460 -0.720 0.000 0.987 168 Y HN 0.174 nan 8.280 nan 0.000 0.509 169 P HA -0.153 nan 4.420 nan 0.000 0.216 169 P C 1.397 178.579 177.300 -0.198 0.000 1.150 169 P CA 2.236 65.124 63.100 -0.352 0.000 0.837 169 P CB -0.094 31.490 31.700 -0.194 0.000 0.786 170 R N -2.093 118.383 120.500 -0.039 0.000 2.115 170 R HA -0.061 4.276 4.340 -0.006 0.000 0.226 170 R C 2.198 178.399 176.300 -0.165 0.000 1.100 170 R CA 0.836 56.954 56.100 0.031 0.000 0.980 170 R CB -0.873 29.578 30.300 0.252 0.000 0.875 170 R HN 0.173 nan 8.270 nan 0.000 0.445 171 F N 1.700 121.334 119.950 -0.527 0.000 2.095 171 F HA -0.201 4.323 4.527 -0.006 0.000 0.298 171 F C 1.742 177.241 175.800 -0.501 0.000 1.104 171 F CA 1.531 58.943 58.000 -0.980 0.000 1.232 171 F CB -0.307 38.397 39.000 -0.492 0.000 0.987 171 F HN -0.091 nan 8.300 nan 0.000 0.475 172 L N -0.026 120.871 121.223 -0.543 0.000 2.265 172 L HA -0.180 4.156 4.340 -0.006 0.000 0.215 172 L C 2.017 178.735 176.870 -0.253 0.000 1.117 172 L CA 1.264 55.742 54.840 -0.602 0.000 0.782 172 L CB -0.618 41.106 42.059 -0.557 0.000 0.914 172 L HN 0.130 nan 8.230 nan 0.000 0.441 173 K N -0.091 120.183 120.400 -0.210 0.000 2.404 173 K HA 0.063 4.380 4.320 -0.006 0.000 0.194 173 K C 0.914 177.472 176.600 -0.070 0.000 1.023 173 K CA -0.046 56.184 56.287 -0.095 0.000 1.094 173 K CB 0.291 32.752 32.500 -0.065 0.000 0.841 173 K HN 0.278 nan 8.250 nan 0.000 0.523 174 S N 1.246 116.864 115.700 -0.137 0.000 2.560 174 S HA 0.079 4.545 4.470 -0.006 0.000 0.284 174 S C -1.984 172.597 174.600 -0.032 0.000 1.327 174 S CA -1.143 57.018 58.200 -0.066 0.000 1.055 174 S CB 0.963 64.076 63.200 -0.145 0.000 0.868 174 S HN -0.148 nan 8.310 nan 0.000 0.506 175 P HA -0.137 nan 4.420 nan 0.000 0.216 175 P C 1.609 178.905 177.300 -0.007 0.000 1.150 175 P CA 2.004 65.106 63.100 0.003 0.000 0.843 175 P CB -0.210 31.505 31.700 0.026 0.000 0.787 176 A N -1.407 121.425 122.820 0.020 0.000 1.877 176 A HA -0.244 4.073 4.320 -0.006 0.000 0.216 176 A C 2.326 179.898 177.584 -0.019 0.000 1.186 176 A CA 1.627 53.685 52.037 0.035 0.000 0.620 176 A CB -1.934 17.133 19.000 0.112 0.000 0.822 176 A HN 0.163 nan 8.150 nan 0.000 0.443 177 Y N 0.638 120.818 120.300 -0.199 0.000 2.181 177 Y HA -0.191 4.356 4.550 -0.006 0.000 0.288 177 Y C 2.501 178.301 175.900 -0.167 0.000 1.146 177 Y CA 1.981 59.921 58.100 -0.267 0.000 1.164 177 Y CB -0.323 37.785 38.460 -0.588 0.000 0.982 177 Y HN 0.259 nan 8.280 nan 0.000 0.515 178 R N -0.105 120.270 120.500 -0.208 0.000 2.105 178 R HA -0.201 4.136 4.340 -0.006 0.000 0.239 178 R C 1.966 178.130 176.300 -0.227 0.000 1.135 178 R CA 1.663 57.636 56.100 -0.213 0.000 0.967 178 R CB -0.566 29.684 30.300 -0.084 0.000 0.861 178 R HN 0.437 nan 8.270 nan 0.000 0.442 179 D N 0.739 121.044 120.400 -0.159 0.000 2.097 179 D HA -0.124 4.513 4.640 -0.006 0.000 0.197 179 D C 1.877 178.098 176.300 -0.131 0.000 0.984 179 D CA 1.152 55.088 54.000 -0.106 0.000 0.826 179 D CB -0.064 40.710 40.800 -0.043 0.000 0.973 179 D HN 0.121 nan 8.370 nan 0.000 0.460 180 L N 0.133 121.254 121.223 -0.171 0.000 2.083 180 L HA -0.099 4.238 4.340 -0.006 0.000 0.209 180 L C 2.665 179.347 176.870 -0.313 0.000 1.083 180 L CA 1.203 55.960 54.840 -0.137 0.000 0.752 180 L CB -0.523 41.467 42.059 -0.115 0.000 0.899 180 L HN 0.103 nan 8.230 nan 0.000 0.433 181 A N -0.136 122.326 122.820 -0.596 0.000 1.933 181 A HA -0.147 4.169 4.320 -0.006 0.000 0.218 181 A C 2.524 179.944 177.584 -0.274 0.000 1.175 181 A CA 1.594 53.303 52.037 -0.548 0.000 0.628 181 A CB -0.615 17.971 19.000 -0.690 0.000 0.814 181 A HN 0.406 nan 8.150 nan 0.000 0.444 182 A N -0.572 122.125 122.820 -0.205 0.000 1.902 182 A HA -0.219 4.098 4.320 -0.006 0.000 0.217 182 A C 2.130 179.675 177.584 -0.066 0.000 1.181 182 A CA 1.686 53.655 52.037 -0.113 0.000 0.623 182 A CB -0.561 18.387 19.000 -0.088 0.000 0.818 182 A HN 0.656 nan 8.150 nan 0.000 0.443 183 Q N -0.669 119.110 119.800 -0.034 0.000 2.046 183 Q HA -0.080 4.256 4.340 -0.006 0.000 0.200 183 Q C 2.469 178.526 176.000 0.095 0.000 0.975 183 Q CA 1.344 57.175 55.803 0.046 0.000 0.836 183 Q CB -0.402 28.399 28.738 0.104 0.000 0.896 183 Q HN 0.674 nan 8.270 nan 0.000 0.428 184 A N 0.627 123.479 122.820 0.053 0.000 1.908 184 A HA -0.203 4.114 4.320 -0.006 0.000 0.218 184 A C 2.283 179.822 177.584 -0.074 0.000 1.181 184 A CA 1.853 53.856 52.037 -0.058 0.000 0.627 184 A CB -0.600 18.175 19.000 -0.376 0.000 0.818 184 A HN 0.256 nan 8.150 nan 0.000 0.445 185 S N -0.186 115.460 115.700 -0.091 0.000 2.383 185 S HA 0.193 4.660 4.470 -0.006 0.000 0.227 185 S C 1.401 175.977 174.600 -0.040 0.000 1.026 185 S CA 0.588 58.745 58.200 -0.072 0.000 0.981 185 S CB -0.541 62.614 63.200 -0.075 0.000 0.818 185 S HN 0.839 nan 8.310 nan 0.000 0.472 186 A N 0.000 122.805 122.820 -0.025 0.000 2.254 186 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 186 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 186 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 186 A HN 0.000 nan 8.150 nan 0.000 0.486