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 1nfd_1_C DATA FIRST_RESID 1 DATA SEQUENCE DSVTQTEGLV TVTEGLPVKL NcTYQTTYLI AFFWYVQYLN EAPQVLLKSS DATA SEQUENCE TDNKRTEHQX GFHATLHKSS SSFHLQKSSA QLSDSALYYc ALSEXXXXGG DATA SEQUENCE NYKYVFGAGT RLKVIAHIQN PEPAVYQLKX XDPRSQDSTL cLFTDFDSQI DATA SEQUENCE NVPKTMESGT FITDKTVLDM KAMDSKSNGA IAWSNQTSFT cQDIFKETXX DATA SEQUENCE XXNATYPSSD VPC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.017 54.000 0.027 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 S N -1.325 114.411 115.700 0.060 0.000 2.588 2 S HA 0.694 5.164 4.470 -0.000 0.000 0.269 2 S C -1.699 172.962 174.600 0.101 0.000 1.157 2 S CA -0.775 57.468 58.200 0.071 0.000 0.824 2 S CB 1.893 65.130 63.200 0.062 0.000 1.126 2 S HN 0.678 nan 8.310 nan 0.000 0.464 3 V N 2.213 122.186 119.914 0.098 0.000 2.383 3 V HA 0.599 4.719 4.120 -0.000 0.000 0.264 3 V C 0.051 176.205 176.094 0.100 0.000 1.001 3 V CA 0.450 62.825 62.300 0.124 0.000 0.828 3 V CB 0.274 32.151 31.823 0.091 0.000 1.069 3 V HN 1.292 nan 8.190 nan 0.000 0.451 4 T N 5.026 119.635 114.554 0.091 0.000 2.907 4 T HA 0.617 4.967 4.350 -0.000 0.000 0.298 4 T C -0.344 174.400 174.700 0.072 0.000 1.017 4 T CA 0.108 62.252 62.100 0.073 0.000 1.118 4 T CB 1.101 70.004 68.868 0.058 0.000 0.948 4 T HN 1.064 nan 8.240 nan 0.000 0.531 5 Q N 2.386 122.222 119.800 0.060 0.000 2.418 5 Q HA 0.433 4.772 4.340 -0.000 0.000 0.282 5 Q C -0.857 175.170 176.000 0.045 0.000 1.044 5 Q CA -1.103 54.735 55.803 0.057 0.000 0.813 5 Q CB 0.830 29.604 28.738 0.060 0.000 1.428 5 Q HN 0.616 nan 8.270 nan 0.000 0.402 6 T N 1.811 116.382 114.554 0.029 0.000 2.746 6 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 6 T C 0.434 175.150 174.700 0.026 0.000 1.022 6 T CA 1.222 63.332 62.100 0.017 0.000 1.144 6 T CB 0.143 69.013 68.868 0.002 0.000 1.061 6 T HN 0.685 nan 8.240 nan 0.000 0.470 7 E N 0.903 121.115 120.200 0.020 0.000 2.473 7 E HA 0.156 4.506 4.350 -0.000 0.000 0.204 7 E C 1.664 178.276 176.600 0.020 0.000 0.994 7 E CA -0.087 56.326 56.400 0.022 0.000 0.945 7 E CB 0.355 30.069 29.700 0.023 0.000 0.990 7 E HN 0.766 nan 8.360 nan 0.000 0.493 8 G N 0.963 109.773 108.800 0.016 0.000 2.479 8 G HA2 0.031 3.991 3.960 -0.000 0.000 0.275 8 G HA3 0.031 3.991 3.960 -0.000 0.000 0.275 8 G C 0.654 175.566 174.900 0.021 0.000 1.421 8 G CA -0.429 44.681 45.100 0.017 0.000 1.059 8 G HN 0.016 nan 8.290 nan 0.000 0.535 9 L N -1.227 120.009 121.223 0.023 0.000 2.575 9 L HA 0.136 4.476 4.340 -0.000 0.000 0.228 9 L C 1.062 177.951 176.870 0.032 0.000 1.075 9 L CA 0.581 55.440 54.840 0.032 0.000 0.867 9 L CB -0.133 41.947 42.059 0.035 0.000 1.097 9 L HN 0.362 nan 8.230 nan 0.000 0.485 10 V N 0.899 120.825 119.914 0.020 0.000 6.016 10 V HA -0.227 3.893 4.120 -0.000 0.000 0.265 10 V C 0.461 176.569 176.094 0.024 0.000 0.621 10 V CA 0.635 62.942 62.300 0.012 0.000 0.592 10 V CB -2.813 29.007 31.823 -0.005 0.000 0.298 10 V HN 0.479 nan 8.190 nan 0.000 0.615 11 T N 1.408 115.979 114.554 0.028 0.000 2.901 11 T HA 0.572 4.921 4.350 -0.000 0.000 0.301 11 T C 0.149 174.866 174.700 0.029 0.000 1.012 11 T CA -0.235 61.887 62.100 0.037 0.000 1.135 11 T CB 1.959 70.850 68.868 0.039 0.000 0.936 11 T HN 0.734 nan 8.240 nan 0.000 0.539 12 V N 1.584 121.519 119.914 0.035 0.000 3.049 12 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 12 V C 0.045 176.158 176.094 0.031 0.000 1.148 12 V CA -1.165 61.150 62.300 0.025 0.000 0.990 12 V CB 2.354 34.186 31.823 0.016 0.000 1.039 12 V HN 0.905 nan 8.190 nan 0.000 0.430 13 T N 2.121 116.688 114.554 0.022 0.000 2.795 13 T HA 0.378 4.728 4.350 -0.000 0.000 0.282 13 T C -0.157 174.551 174.700 0.013 0.000 0.980 13 T CA -0.466 61.651 62.100 0.029 0.000 1.012 13 T CB 0.712 69.597 68.868 0.029 0.000 0.936 13 T HN 0.916 nan 8.240 nan 0.000 0.457 14 E N 1.611 121.828 120.200 0.028 0.000 2.708 14 E HA 0.265 4.614 4.350 -0.000 0.000 0.260 14 E C 1.293 177.874 176.600 -0.033 0.000 0.937 14 E CA 0.382 56.788 56.400 0.010 0.000 0.953 14 E CB -0.144 29.580 29.700 0.041 0.000 0.915 14 E HN 0.879 nan 8.360 nan 0.000 0.487 15 G N 2.549 111.321 108.800 -0.046 0.000 2.349 15 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.213 15 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.213 15 G C 0.228 175.091 174.900 -0.062 0.000 1.044 15 G CA -0.074 44.985 45.100 -0.069 0.000 0.633 15 G HN 0.415 nan 8.290 nan 0.000 0.506 16 L N 2.376 123.569 121.223 -0.051 0.000 2.466 16 L HA 0.441 4.781 4.340 -0.000 0.000 0.257 16 L C -1.680 175.163 176.870 -0.044 0.000 1.189 16 L CA -1.834 52.981 54.840 -0.042 0.000 0.813 16 L CB 0.322 42.363 42.059 -0.030 0.000 1.118 16 L HN 0.083 nan 8.230 nan 0.000 0.471 17 P HA 0.306 nan 4.420 nan 0.000 0.276 17 P C -1.108 176.162 177.300 -0.049 0.000 1.261 17 P CA -0.343 62.730 63.100 -0.044 0.000 0.800 17 P CB 1.074 32.760 31.700 -0.023 0.000 1.066 18 V N -0.802 119.071 119.914 -0.069 0.000 3.040 18 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 18 V C -0.433 175.597 176.094 -0.107 0.000 1.115 18 V CA -0.746 61.508 62.300 -0.077 0.000 0.998 18 V CB 2.019 33.803 31.823 -0.065 0.000 1.042 18 V HN 0.535 nan 8.190 nan 0.000 0.433 19 K N 2.297 122.623 120.400 -0.123 0.000 2.664 19 K HA 0.458 4.778 4.320 -0.000 0.000 0.298 19 K C -2.090 174.414 176.600 -0.160 0.000 1.152 19 K CA -0.467 55.734 56.287 -0.143 0.000 1.038 19 K CB 1.083 33.540 32.500 -0.072 0.000 1.342 19 K HN 0.706 nan 8.250 nan 0.000 0.496 20 L N 3.671 124.754 121.223 -0.233 0.000 2.264 20 L HA 0.390 4.730 4.340 -0.000 0.000 0.289 20 L C 0.100 176.909 176.870 -0.101 0.000 1.044 20 L CA -0.929 53.825 54.840 -0.144 0.000 0.807 20 L CB 1.184 43.148 42.059 -0.158 0.000 1.192 20 L HN 0.536 nan 8.230 nan 0.000 0.425 21 N N 2.365 120.962 118.700 -0.173 0.000 2.488 21 N HA 0.201 4.941 4.740 -0.000 0.000 0.274 21 N C -0.925 174.526 175.510 -0.099 0.000 1.111 21 N CA -0.034 52.737 53.050 -0.465 0.000 0.974 21 N CB 1.861 40.105 38.487 -0.404 0.000 1.089 21 N HN 0.539 nan 8.380 nan 0.000 0.465 22 c N 2.666 121.303 118.600 0.061 0.000 2.551 22 c HA 0.605 5.175 4.570 -0.000 0.000 0.332 22 c C -0.152 174.166 174.090 0.380 0.000 1.139 22 c CA -0.387 56.094 56.329 0.253 0.000 1.328 22 c CB 0.225 42.883 42.510 0.247 0.000 1.903 22 c HN 0.828 nan 8.230 nan 0.000 0.459 23 T N 3.036 117.733 114.554 0.239 0.000 2.907 23 T HA 0.802 5.152 4.350 -0.000 0.000 0.292 23 T C -0.854 173.926 174.700 0.134 0.000 1.043 23 T CA -0.453 61.731 62.100 0.140 0.000 1.003 23 T CB 1.561 70.466 68.868 0.062 0.000 1.084 23 T HN 1.047 nan 8.240 nan 0.000 0.483 24 Y N -0.197 120.191 120.300 0.146 0.000 2.659 24 Y HA 0.829 5.379 4.550 -0.000 0.000 0.333 24 Y C -0.449 175.495 175.900 0.074 0.000 1.064 24 Y CA -1.593 56.575 58.100 0.112 0.000 1.141 24 Y CB 1.618 40.180 38.460 0.170 0.000 1.316 24 Y HN 0.812 nan 8.280 nan 0.000 0.509 25 Q N 1.261 121.232 119.800 0.285 0.000 2.406 25 Q HA 0.498 4.838 4.340 -0.000 0.000 0.244 25 Q C -1.792 174.302 176.000 0.156 0.000 0.884 25 Q CA -0.419 55.480 55.803 0.161 0.000 0.813 25 Q CB 1.700 30.476 28.738 0.062 0.000 1.368 25 Q HN 0.977 nan 8.270 nan 0.000 0.439 26 T N -1.175 113.479 114.554 0.166 0.000 2.906 26 T HA 0.513 4.863 4.350 -0.000 0.000 0.295 26 T C 0.630 175.311 174.700 -0.031 0.000 1.075 26 T CA -0.413 61.717 62.100 0.050 0.000 1.005 26 T CB 1.684 70.566 68.868 0.023 0.000 1.136 26 T HN 0.406 nan 8.240 nan 0.000 0.498 27 T N -1.407 113.048 114.554 -0.166 0.000 3.022 27 T HA 0.253 4.603 4.350 -0.000 0.000 0.250 27 T C -0.233 174.178 174.700 -0.482 0.000 1.060 27 T CA 0.324 62.211 62.100 -0.356 0.000 1.013 27 T CB -0.329 68.207 68.868 -0.553 0.000 0.982 27 T HN 0.621 nan 8.240 nan 0.000 0.508 28 Y N 0.294 120.572 120.300 -0.037 0.000 2.621 28 Y HA 0.658 5.208 4.550 -0.000 0.000 0.334 28 Y C 0.531 176.395 175.900 -0.059 0.000 1.074 28 Y CA -2.476 55.592 58.100 -0.054 0.000 1.149 28 Y CB 0.759 39.168 38.460 -0.084 0.000 1.302 28 Y HN -0.024 nan 8.280 nan 0.000 0.501 29 L N 0.415 121.721 121.223 0.138 0.000 2.356 29 L HA 0.173 4.513 4.340 -0.000 0.000 0.165 29 L C 0.225 177.079 176.870 -0.026 0.000 0.926 29 L CA 0.929 55.794 54.840 0.042 0.000 1.088 29 L CB -0.014 42.066 42.059 0.035 0.000 1.518 29 L HN 0.752 nan 8.230 nan 0.000 0.470 30 I N -1.486 118.936 120.570 -0.246 0.000 5.007 30 I HA 0.398 4.568 4.170 -0.000 0.000 0.323 30 I C -0.203 175.812 176.117 -0.170 0.000 1.195 30 I CA 0.294 61.513 61.300 -0.136 0.000 1.407 30 I CB 0.850 38.816 38.000 -0.056 0.000 1.544 30 I HN 0.584 nan 8.210 nan 0.000 0.505 31 A N 0.713 123.300 122.820 -0.389 0.000 2.590 31 A HA 0.704 5.024 4.320 -0.000 0.000 0.296 31 A C -1.953 174.912 177.584 -1.198 0.000 1.050 31 A CA -0.314 51.424 52.037 -0.499 0.000 0.697 31 A CB 0.787 19.625 19.000 -0.270 0.000 1.277 31 A HN -0.012 nan 8.150 nan 0.000 0.411 32 F N 0.398 119.620 119.950 -1.214 0.000 2.507 32 F HA 0.907 5.434 4.527 -0.000 0.000 0.327 32 F C -0.311 174.878 175.800 -1.019 0.000 1.068 32 F CA -0.898 56.399 58.000 -1.172 0.000 0.965 32 F CB 1.650 40.043 39.000 -1.011 0.000 1.192 32 F HN 0.480 nan 8.300 nan 0.000 0.476 33 F N -0.867 119.287 119.950 0.339 0.000 2.626 33 F HA 0.552 5.079 4.527 -0.000 0.000 0.311 33 F C -1.538 174.367 175.800 0.175 0.000 1.088 33 F CA -1.741 56.442 58.000 0.305 0.000 0.949 33 F CB 1.301 40.334 39.000 0.055 0.000 1.322 33 F HN 0.334 nan 8.300 nan 0.000 0.461 34 W N 1.182 122.623 121.300 0.234 0.000 2.600 34 W HA 0.642 5.302 4.660 -0.000 0.000 0.325 34 W C -1.548 175.011 176.519 0.067 0.000 1.034 34 W CA -0.563 56.858 57.345 0.127 0.000 1.226 34 W CB 1.578 30.985 29.460 -0.088 0.000 1.379 34 W HN 0.339 nan 8.180 nan 0.000 0.466 35 Y N 2.650 123.222 120.300 0.453 0.000 2.409 35 Y HA 0.591 5.141 4.550 -0.000 0.000 0.339 35 Y C -0.264 175.758 175.900 0.204 0.000 1.033 35 Y CA -1.063 57.233 58.100 0.326 0.000 1.094 35 Y CB 1.951 40.623 38.460 0.354 0.000 1.210 35 Y HN 0.063 nan 8.280 nan 0.000 0.456 36 V N 4.925 124.912 119.914 0.122 0.000 2.444 36 V HA 0.408 4.528 4.120 -0.000 0.000 0.294 36 V C -1.129 174.767 176.094 -0.330 0.000 1.022 36 V CA -0.399 61.647 62.300 -0.424 0.000 0.850 36 V CB 1.515 32.988 31.823 -0.583 0.000 0.992 36 V HN 0.863 nan 8.190 nan 0.000 0.426 37 Q N 6.062 125.644 119.800 -0.363 0.000 2.413 37 Q HA 0.406 4.746 4.340 -0.000 0.000 0.258 37 Q C -1.716 174.153 176.000 -0.218 0.000 1.037 37 Q CA -0.614 55.104 55.803 -0.142 0.000 0.764 37 Q CB 1.057 29.836 28.738 0.068 0.000 1.217 37 Q HN 0.789 nan 8.270 nan 0.000 0.490 38 Y N 1.756 122.044 120.300 -0.021 0.000 2.336 38 Y HA 0.038 4.588 4.550 -0.000 0.000 0.331 38 Y C 0.742 176.649 175.900 0.012 0.000 1.211 38 Y CA -0.619 57.476 58.100 -0.009 0.000 1.346 38 Y CB 0.609 39.079 38.460 0.017 0.000 1.271 38 Y HN 0.481 nan 8.280 nan 0.000 0.538 39 L N 4.465 125.801 121.223 0.189 0.000 2.706 39 L HA -0.230 4.110 4.340 -0.000 0.000 0.282 39 L C 0.278 177.210 176.870 0.103 0.000 1.219 39 L CA 1.145 56.055 54.840 0.118 0.000 0.935 39 L CB -0.730 41.393 42.059 0.108 0.000 1.204 39 L HN 1.045 nan 8.230 nan 0.000 0.491 40 N N 2.010 120.756 118.700 0.076 0.000 2.850 40 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 40 N C -0.745 174.803 175.510 0.065 0.000 1.060 40 N CA 1.301 54.386 53.050 0.060 0.000 0.825 40 N CB -0.318 38.200 38.487 0.051 0.000 1.132 40 N HN 0.702 nan 8.380 nan 0.000 0.564 41 E N -0.667 119.585 120.200 0.087 0.000 2.369 41 E HA 0.750 5.100 4.350 -0.000 0.000 0.270 41 E C -0.333 176.314 176.600 0.078 0.000 0.909 41 E CA -0.298 56.158 56.400 0.094 0.000 0.775 41 E CB 1.589 31.383 29.700 0.156 0.000 1.270 41 E HN 0.221 nan 8.360 nan 0.000 0.445 42 A N 2.314 125.173 122.820 0.064 0.000 2.366 42 A HA 0.485 4.805 4.320 -0.000 0.000 0.249 42 A C -2.216 175.407 177.584 0.065 0.000 1.084 42 A CA -1.006 51.053 52.037 0.038 0.000 0.794 42 A CB -0.388 18.627 19.000 0.025 0.000 1.034 42 A HN 0.242 nan 8.150 nan 0.000 0.491 43 P HA 0.302 nan 4.420 nan 0.000 0.282 43 P C -1.123 176.308 177.300 0.219 0.000 1.274 43 P CA 0.103 63.256 63.100 0.089 0.000 0.770 43 P CB 0.544 32.212 31.700 -0.054 0.000 0.867 44 Q N 1.244 121.209 119.800 0.274 0.000 2.301 44 Q HA 0.556 4.896 4.340 -0.000 0.000 0.267 44 Q C -0.471 175.685 176.000 0.261 0.000 1.035 44 Q CA -1.394 54.583 55.803 0.289 0.000 0.856 44 Q CB 1.055 29.917 28.738 0.206 0.000 1.337 44 Q HN 0.089 nan 8.270 nan 0.000 0.450 45 V N 2.149 122.090 119.914 0.045 0.000 2.763 45 V HA -0.094 4.026 4.120 -0.000 0.000 0.306 45 V C 0.437 176.497 176.094 -0.056 0.000 1.059 45 V CA 0.291 62.430 62.300 -0.268 0.000 1.138 45 V CB 0.597 32.260 31.823 -0.268 0.000 0.940 45 V HN 0.722 nan 8.190 nan 0.000 0.489 46 L N 5.205 126.419 121.223 -0.014 0.000 2.500 46 L HA 0.522 4.862 4.340 -0.000 0.000 0.219 46 L C -0.022 176.884 176.870 0.060 0.000 1.057 46 L CA 1.123 56.024 54.840 0.102 0.000 0.854 46 L CB 0.285 42.427 42.059 0.138 0.000 1.078 46 L HN 0.750 nan 8.230 nan 0.000 0.480 47 L N -2.543 118.724 121.223 0.073 0.000 2.948 47 L HA 0.508 4.848 4.340 -0.000 0.000 0.248 47 L C -1.260 175.772 176.870 0.270 0.000 0.977 47 L CA -1.107 53.806 54.840 0.122 0.000 1.002 47 L CB 0.768 42.924 42.059 0.161 0.000 1.519 47 L HN 0.083 nan 8.230 nan 0.000 0.422 48 K N 0.570 121.153 120.400 0.304 0.000 2.508 48 K HA 0.949 5.269 4.320 -0.000 0.000 0.260 48 K C -1.237 175.539 176.600 0.293 0.000 0.949 48 K CA -0.220 56.312 56.287 0.408 0.000 0.834 48 K CB 2.348 35.163 32.500 0.524 0.000 1.365 48 K HN 0.987 nan 8.250 nan 0.000 0.437 49 S N 0.671 116.451 115.700 0.133 0.000 2.579 49 S HA 0.595 5.065 4.470 -0.000 0.000 0.272 49 S C -0.677 173.819 174.600 -0.174 0.000 1.141 49 S CA -0.533 57.653 58.200 -0.024 0.000 0.843 49 S CB 1.762 64.953 63.200 -0.016 0.000 1.122 49 S HN 0.631 nan 8.310 nan 0.000 0.468 50 S N 0.678 116.308 115.700 -0.118 0.000 2.653 50 S HA 0.226 4.696 4.470 -0.000 0.000 0.259 50 S C 0.239 174.775 174.600 -0.108 0.000 1.076 50 S CA 0.188 58.329 58.200 -0.098 0.000 1.051 50 S CB 0.500 63.675 63.200 -0.042 0.000 0.994 50 S HN 0.942 nan 8.310 nan 0.000 0.552 51 T N 0.749 115.239 114.554 -0.107 0.000 2.874 51 T HA 0.385 4.735 4.350 -0.000 0.000 0.281 51 T C -0.127 174.478 174.700 -0.159 0.000 0.994 51 T CA -0.397 61.645 62.100 -0.096 0.000 1.015 51 T CB 0.818 69.652 68.868 -0.057 0.000 1.028 51 T HN -0.166 nan 8.240 nan 0.000 0.523 52 D N 0.884 121.205 120.400 -0.132 0.000 2.538 52 D HA 0.139 4.778 4.640 -0.000 0.000 0.234 52 D C -0.311 175.889 176.300 -0.167 0.000 1.191 52 D CA -0.112 53.786 54.000 -0.171 0.000 0.828 52 D CB -0.857 39.882 40.800 -0.101 0.000 0.981 52 D HN 0.504 nan 8.370 nan 0.000 0.490 53 N N 0.819 119.431 118.700 -0.147 0.000 4.961 53 N HA -0.023 4.717 4.740 -0.000 0.000 0.150 53 N C -1.768 173.713 175.510 -0.049 0.000 1.269 53 N CA -0.218 52.768 53.050 -0.107 0.000 0.971 53 N CB -0.068 38.394 38.487 -0.043 0.000 1.663 53 N HN -0.004 nan 8.380 nan 0.000 0.929 54 K N 1.967 122.348 120.400 -0.032 0.000 2.731 54 K HA 0.264 4.584 4.320 -0.000 0.000 0.257 54 K C -0.352 176.277 176.600 0.049 0.000 1.032 54 K CA -0.491 55.803 56.287 0.011 0.000 0.983 54 K CB 0.895 33.404 32.500 0.015 0.000 1.248 54 K HN 0.249 nan 8.250 nan 0.000 0.484 55 R N 2.774 123.302 120.500 0.048 0.000 4.219 55 R HA -0.018 4.322 4.340 -0.000 0.000 0.159 55 R C -0.651 175.716 176.300 0.113 0.000 1.934 55 R CA 0.513 56.658 56.100 0.075 0.000 1.395 55 R CB -0.750 29.563 30.300 0.022 0.000 1.320 55 R HN 0.517 nan 8.270 nan 0.000 0.765 56 T N 2.097 116.740 114.554 0.148 0.000 2.609 56 T HA -0.120 4.230 4.350 -0.000 0.000 0.257 56 T C 0.061 174.870 174.700 0.182 0.000 1.032 56 T CA 1.004 63.207 62.100 0.173 0.000 1.244 56 T CB -0.143 68.871 68.868 0.244 0.000 1.003 56 T HN 0.416 nan 8.240 nan 0.000 0.507 57 E N 2.076 122.378 120.200 0.171 0.000 2.195 57 E HA 0.535 4.885 4.350 -0.000 0.000 0.271 57 E C -0.709 176.048 176.600 0.261 0.000 0.923 57 E CA -0.792 55.722 56.400 0.190 0.000 0.790 57 E CB 1.086 30.864 29.700 0.129 0.000 1.155 57 E HN 0.673 nan 8.360 nan 0.000 0.402 58 H N 0.906 120.053 119.070 0.127 0.000 3.014 58 H HA 0.148 4.704 4.556 -0.000 0.000 0.337 58 H C -0.769 174.643 175.328 0.139 0.000 1.320 58 H CA -0.585 55.542 56.048 0.132 0.000 1.128 58 H CB 1.061 30.914 29.762 0.152 0.000 1.862 58 H HN 0.358 nan 8.280 nan 0.000 0.536 62 F N 2.453 122.404 119.950 0.003 0.000 2.406 62 F HA 0.640 5.167 4.527 -0.000 0.000 0.327 62 F C 0.808 176.594 175.800 -0.023 0.000 1.153 62 F CA 0.255 58.199 58.000 -0.094 0.000 1.218 62 F CB 1.020 39.918 39.000 -0.170 0.000 1.215 62 F HN 0.474 nan 8.300 nan 0.000 0.570 63 H N -0.390 118.727 119.070 0.078 0.000 2.865 63 H HA 0.810 5.366 4.556 -0.000 0.000 0.362 63 H C -1.769 173.525 175.328 -0.056 0.000 1.114 63 H CA -1.496 54.564 56.048 0.019 0.000 1.208 63 H CB 1.409 31.176 29.762 0.009 0.000 1.727 63 H HN 0.791 nan 8.280 nan 0.000 0.534 64 A N 2.865 125.721 122.820 0.059 0.000 2.485 64 A HA 0.525 4.844 4.320 -0.000 0.000 0.285 64 A C -1.035 176.665 177.584 0.193 0.000 1.045 64 A CA -0.648 51.368 52.037 -0.035 0.000 0.792 64 A CB 1.011 19.732 19.000 -0.466 0.000 1.307 64 A HN 0.754 nan 8.150 nan 0.000 0.406 65 T N 2.831 117.522 114.554 0.228 0.000 2.795 65 T HA 0.513 4.863 4.350 -0.000 0.000 0.282 65 T C 0.141 174.874 174.700 0.056 0.000 0.980 65 T CA -0.173 62.012 62.100 0.141 0.000 1.012 65 T CB 0.978 69.863 68.868 0.029 0.000 0.936 65 T HN 0.752 nan 8.240 nan 0.000 0.457 66 L N 3.790 124.958 121.223 -0.091 0.000 2.395 66 L HA 0.453 4.793 4.340 -0.000 0.000 0.269 66 L C -0.544 175.956 176.870 -0.617 0.000 1.133 66 L CA -0.204 54.456 54.840 -0.300 0.000 0.812 66 L CB 0.502 42.112 42.059 -0.747 0.000 1.125 66 L HN 0.634 nan 8.230 nan 0.000 0.452 67 H N 4.446 123.449 119.070 -0.113 0.000 2.974 67 H HA 0.212 4.768 4.556 -0.000 0.000 0.285 67 H C -0.128 175.159 175.328 -0.068 0.000 1.227 67 H CA -0.592 55.403 56.048 -0.090 0.000 1.569 67 H CB 1.228 30.942 29.762 -0.081 0.000 1.648 67 H HN 0.752 nan 8.280 nan 0.000 0.521 68 K N 1.046 121.461 120.400 0.024 0.000 2.020 68 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 68 K C 2.017 178.661 176.600 0.073 0.000 1.050 68 K CA 1.762 58.108 56.287 0.098 0.000 0.929 68 K CB 0.054 32.592 32.500 0.063 0.000 0.714 68 K HN 0.485 nan 8.250 nan 0.000 0.443 69 S N 1.916 117.646 115.700 0.049 0.000 2.435 69 S HA -0.260 4.210 4.470 -0.000 0.000 0.250 69 S C 2.037 176.628 174.600 -0.014 0.000 1.065 69 S CA 2.464 60.675 58.200 0.017 0.000 1.243 69 S CB -1.071 62.134 63.200 0.008 0.000 1.158 69 S HN 0.407 nan 8.310 nan 0.000 0.430 70 S N 0.729 116.410 115.700 -0.032 0.000 2.701 70 S HA 0.375 4.845 4.470 -0.000 0.000 0.220 70 S C 0.355 174.873 174.600 -0.136 0.000 0.954 70 S CA 0.194 58.349 58.200 -0.076 0.000 0.936 70 S CB -0.812 62.334 63.200 -0.089 0.000 0.777 70 S HN 0.980 nan 8.310 nan 0.000 0.518 71 S N 1.359 116.960 115.700 -0.165 0.000 3.312 71 S HA -0.050 4.420 4.470 -0.000 0.000 0.423 71 S C 0.029 174.402 174.600 -0.379 0.000 0.840 71 S CA 0.464 58.352 58.200 -0.520 0.000 1.357 71 S CB -2.224 60.477 63.200 -0.832 0.000 0.969 71 S HN 1.478 nan 8.310 nan 0.000 0.641 72 S N 0.616 116.291 115.700 -0.042 0.000 2.542 72 S HA 0.754 5.224 4.470 -0.000 0.000 0.276 72 S C -1.076 173.681 174.600 0.261 0.000 1.148 72 S CA -0.925 57.332 58.200 0.095 0.000 0.886 72 S CB 1.468 64.537 63.200 -0.219 0.000 1.109 72 S HN 0.711 nan 8.310 nan 0.000 0.458 73 F N 2.517 122.617 119.950 0.251 0.000 2.749 73 F HA 0.394 4.921 4.527 -0.000 0.000 0.380 73 F C 0.013 176.163 175.800 0.583 0.000 1.365 73 F CA -0.901 57.261 58.000 0.270 0.000 1.186 73 F CB -0.622 38.508 39.000 0.217 0.000 1.080 73 F HN 0.794 nan 8.300 nan 0.000 0.513 74 H N 1.260 120.550 119.070 0.365 0.000 3.073 74 H HA 0.214 4.770 4.556 -0.000 0.000 0.340 74 H C -0.150 175.157 175.328 -0.035 0.000 1.054 74 H CA 0.642 56.821 56.048 0.219 0.000 1.372 74 H CB 0.594 30.442 29.762 0.144 0.000 1.314 74 H HN 0.313 nan 8.280 nan 0.000 0.603 75 L N 2.737 123.838 121.223 -0.203 0.000 2.346 75 L HA 0.396 4.736 4.340 -0.000 0.000 0.276 75 L C -0.926 175.650 176.870 -0.490 0.000 1.006 75 L CA -0.542 53.880 54.840 -0.698 0.000 0.817 75 L CB 1.550 42.574 42.059 -1.726 0.000 1.272 75 L HN 0.854 nan 8.230 nan 0.000 0.421 76 Q N 3.725 123.197 119.800 -0.546 0.000 2.435 76 Q HA 0.571 4.911 4.340 -0.000 0.000 0.282 76 Q C -1.587 174.053 176.000 -0.600 0.000 1.020 76 Q CA -1.021 54.508 55.803 -0.456 0.000 0.820 76 Q CB 2.583 31.152 28.738 -0.282 0.000 1.436 76 Q HN 0.526 nan 8.270 nan 0.000 0.395 77 K N 1.082 121.306 120.400 -0.293 0.000 2.652 77 K HA 0.235 4.555 4.320 -0.000 0.000 0.249 77 K C 0.117 176.637 176.600 -0.133 0.000 0.986 77 K CA -0.024 56.103 56.287 -0.266 0.000 0.867 77 K CB 1.460 33.605 32.500 -0.592 0.000 1.201 77 K HN 0.877 nan 8.250 nan 0.000 0.450 78 S N 1.943 117.629 115.700 -0.024 0.000 2.392 78 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 78 S C 0.934 175.493 174.600 -0.067 0.000 1.041 78 S CA 0.818 59.004 58.200 -0.023 0.000 1.100 78 S CB -0.273 62.924 63.200 -0.005 0.000 1.029 78 S HN 0.427 nan 8.310 nan 0.000 0.424 79 S N 1.438 117.085 115.700 -0.089 0.000 2.525 79 S HA 0.713 5.183 4.470 -0.000 0.000 0.278 79 S C -0.330 174.191 174.600 -0.131 0.000 1.234 79 S CA -0.344 57.800 58.200 -0.093 0.000 1.058 79 S CB 1.145 64.297 63.200 -0.080 0.000 0.983 79 S HN 0.778 nan 8.310 nan 0.000 0.495 80 A N 3.958 126.720 122.820 -0.098 0.000 2.304 80 A HA 0.594 4.914 4.320 -0.000 0.000 0.314 80 A C -0.527 177.032 177.584 -0.043 0.000 1.187 80 A CA -0.817 51.164 52.037 -0.093 0.000 0.810 80 A CB 0.589 19.558 19.000 -0.052 0.000 1.183 80 A HN 0.781 nan 8.150 nan 0.000 0.487 81 Q N 1.541 121.319 119.800 -0.036 0.000 2.221 81 Q HA 0.477 4.817 4.340 -0.000 0.000 0.242 81 Q C 0.672 176.704 176.000 0.052 0.000 0.940 81 Q CA -0.588 55.218 55.803 0.005 0.000 0.896 81 Q CB 1.210 29.948 28.738 0.001 0.000 1.226 81 Q HN 0.693 nan 8.270 nan 0.000 0.463 82 L N 0.525 121.780 121.223 0.053 0.000 2.265 82 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 82 L C 2.136 179.069 176.870 0.105 0.000 1.117 82 L CA 1.343 56.226 54.840 0.073 0.000 0.782 82 L CB -0.613 41.477 42.059 0.051 0.000 0.914 82 L HN 0.818 nan 8.230 nan 0.000 0.441 83 S N -1.118 114.641 115.700 0.099 0.000 2.423 83 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 83 S C 1.438 176.210 174.600 0.287 0.000 1.014 83 S CA 1.046 59.319 58.200 0.121 0.000 0.965 83 S CB -0.335 62.899 63.200 0.057 0.000 0.785 83 S HN 0.405 nan 8.310 nan 0.000 0.495 84 D N 1.781 122.366 120.400 0.309 0.000 2.350 84 D HA 0.037 4.677 4.640 -0.000 0.000 0.216 84 D C 0.269 176.837 176.300 0.446 0.000 0.968 84 D CA 0.439 54.731 54.000 0.485 0.000 0.894 84 D CB -0.460 40.594 40.800 0.423 0.000 0.909 84 D HN 0.331 nan 8.370 nan 0.000 0.520 85 S N 0.547 116.436 115.700 0.316 0.000 2.808 85 S HA 0.281 4.751 4.470 -0.000 0.000 0.342 85 S C 0.198 174.937 174.600 0.232 0.000 1.154 85 S CA -0.136 58.211 58.200 0.245 0.000 1.476 85 S CB -0.240 63.068 63.200 0.179 0.000 1.290 85 S HN 0.336 nan 8.310 nan 0.000 0.582 86 A N 3.752 126.667 122.820 0.159 0.000 2.493 86 A HA 0.645 4.964 4.320 -0.000 0.000 0.300 86 A C -1.429 176.047 177.584 -0.181 0.000 1.152 86 A CA -0.710 51.272 52.037 -0.092 0.000 0.643 86 A CB 0.715 19.420 19.000 -0.491 0.000 1.316 86 A HN 0.535 nan 8.150 nan 0.000 0.469 87 L N 0.703 121.715 121.223 -0.352 0.000 2.307 87 L HA 0.607 4.947 4.340 -0.000 0.000 0.282 87 L C -1.623 174.903 176.870 -0.573 0.000 1.051 87 L CA -0.367 54.286 54.840 -0.312 0.000 0.804 87 L CB 0.996 42.914 42.059 -0.233 0.000 1.197 87 L HN 0.764 nan 8.230 nan 0.000 0.431 88 Y N 3.088 123.242 120.300 -0.243 0.000 2.393 88 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 88 Y C -0.883 174.896 175.900 -0.201 0.000 0.988 88 Y CA -0.507 57.550 58.100 -0.071 0.000 1.078 88 Y CB 1.702 40.241 38.460 0.133 0.000 1.203 88 Y HN 0.323 nan 8.280 nan 0.000 0.453 89 Y N 1.562 122.057 120.300 0.325 0.000 2.341 89 Y HA 0.460 5.010 4.550 -0.000 0.000 0.338 89 Y C -0.277 175.614 175.900 -0.014 0.000 0.965 89 Y CA -1.088 57.129 58.100 0.195 0.000 1.108 89 Y CB 1.622 40.237 38.460 0.258 0.000 1.180 89 Y HN 0.645 nan 8.280 nan 0.000 0.458 90 c N 3.845 122.357 118.600 -0.148 0.000 2.319 90 c HA 0.966 5.536 4.570 -0.000 0.000 0.335 90 c C -0.033 173.990 174.090 -0.111 0.000 1.274 90 c CA -0.028 55.978 56.329 -0.538 0.000 1.806 90 c CB -1.230 40.846 42.510 -0.724 0.000 2.329 90 c HN 0.946 nan 8.230 nan 0.000 0.524 91 A N 4.752 127.511 122.820 -0.102 0.000 2.588 91 A HA 0.942 5.262 4.320 -0.000 0.000 0.290 91 A C -1.448 175.962 177.584 -0.291 0.000 1.136 91 A CA -0.384 51.498 52.037 -0.259 0.000 0.681 91 A CB 1.062 19.644 19.000 -0.695 0.000 1.282 91 A HN 1.700 nan 8.150 nan 0.000 0.421 92 L N -2.993 117.881 121.223 -0.582 0.000 2.933 92 L HA 0.920 5.260 4.340 -0.000 0.000 0.271 92 L C -0.555 175.903 176.870 -0.686 0.000 1.071 92 L CA -0.335 54.045 54.840 -0.767 0.000 0.938 92 L CB 1.353 42.728 42.059 -1.140 0.000 1.534 92 L HN 1.187 nan 8.230 nan 0.000 0.396 93 S N -1.574 113.800 115.700 -0.542 0.000 2.594 93 S HA 0.839 5.309 4.470 -0.000 0.000 0.296 93 S C -0.845 173.597 174.600 -0.263 0.000 1.124 93 S CA -0.422 57.630 58.200 -0.246 0.000 1.011 93 S CB 1.553 64.787 63.200 0.057 0.000 1.016 93 S HN 1.025 nan 8.310 nan 0.000 0.485 100 G N 0.388 108.719 108.800 -0.782 0.000 4.230 100 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.340 100 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.340 100 G C 1.385 175.480 174.900 -1.342 0.000 1.315 100 G CA 1.374 45.685 45.100 -1.315 0.000 1.033 100 G HN 1.051 nan 8.290 nan 0.000 0.741 101 N N -0.067 118.019 118.700 -1.024 0.000 2.364 101 N HA -0.022 4.718 4.740 -0.000 0.000 0.183 101 N C 0.882 176.192 175.510 -0.335 0.000 1.022 101 N CA 1.279 54.038 53.050 -0.485 0.000 0.883 101 N CB -0.029 38.429 38.487 -0.047 0.000 0.965 101 N HN 0.722 nan 8.380 nan 0.000 0.438 102 Y N -1.961 118.270 120.300 -0.115 0.000 4.929 102 Y HA -0.224 4.326 4.550 -0.000 0.000 0.253 102 Y C 0.423 176.331 175.900 0.013 0.000 0.946 102 Y CA 0.146 58.216 58.100 -0.049 0.000 1.905 102 Y CB -2.065 36.371 38.460 -0.040 0.000 1.400 102 Y HN -0.087 nan 8.280 nan 0.000 0.531 103 K N 0.914 121.387 120.400 0.122 0.000 2.561 103 K HA 0.086 4.406 4.320 -0.000 0.000 0.280 103 K C -0.455 176.223 176.600 0.130 0.000 0.975 103 K CA 0.465 56.828 56.287 0.126 0.000 1.024 103 K CB -0.090 32.464 32.500 0.090 0.000 0.883 103 K HN 0.286 nan 8.250 nan 0.000 0.496 104 Y N 4.278 124.580 120.300 0.003 0.000 2.837 104 Y HA 0.272 4.822 4.550 -0.000 0.000 0.356 104 Y C -0.777 175.044 175.900 -0.130 0.000 1.035 104 Y CA -0.922 57.136 58.100 -0.070 0.000 1.165 104 Y CB 0.373 38.802 38.460 -0.052 0.000 1.147 104 Y HN 0.262 nan 8.280 nan 0.000 0.628 105 V N 4.878 124.707 119.914 -0.142 0.000 2.788 105 V HA -0.038 4.082 4.120 -0.000 0.000 0.307 105 V C -0.136 175.812 176.094 -0.244 0.000 1.069 105 V CA 0.598 62.842 62.300 -0.092 0.000 1.173 105 V CB -0.035 31.738 31.823 -0.083 0.000 0.925 105 V HN 0.472 nan 8.190 nan 0.000 0.492 106 F N 1.069 121.042 119.950 0.037 0.000 2.563 106 F HA 0.700 5.227 4.527 -0.000 0.000 0.316 106 F C 0.767 176.607 175.800 0.067 0.000 1.076 106 F CA -0.406 57.622 58.000 0.046 0.000 0.921 106 F CB 1.871 40.880 39.000 0.016 0.000 1.209 106 F HN 0.634 nan 8.300 nan 0.000 0.462 107 G N 0.658 109.655 108.800 0.330 0.000 2.476 107 G HA2 0.448 4.408 3.960 -0.000 0.000 0.269 107 G HA3 0.448 4.408 3.960 -0.000 0.000 0.269 107 G C 0.660 175.728 174.900 0.279 0.000 1.195 107 G CA -0.060 45.174 45.100 0.223 0.000 0.843 107 G HN 0.953 nan 8.290 nan 0.000 0.545 108 A N 0.826 123.750 122.820 0.172 0.000 1.884 108 A HA 0.392 4.712 4.320 -0.000 0.000 0.219 108 A C 1.641 179.315 177.584 0.150 0.000 1.197 108 A CA 2.292 54.419 52.037 0.149 0.000 0.637 108 A CB -0.901 18.152 19.000 0.089 0.000 0.827 108 A HN 2.604 nan 8.150 nan 0.000 0.450 109 G N -4.396 104.434 108.800 0.051 0.000 2.428 109 G HA2 0.428 4.388 3.960 -0.000 0.000 0.681 109 G HA3 0.428 4.388 3.960 -0.000 0.000 0.681 109 G C -0.706 174.146 174.900 -0.079 0.000 1.340 109 G CA -0.347 44.650 45.100 -0.172 0.000 0.915 109 G HN 0.981 nan 8.290 nan 0.000 0.645 110 T N 0.175 114.680 114.554 -0.082 0.000 3.109 110 T HA 0.600 4.950 4.350 -0.000 0.000 0.311 110 T C 0.029 174.760 174.700 0.053 0.000 1.011 110 T CA -0.770 61.343 62.100 0.023 0.000 1.026 110 T CB 2.021 70.943 68.868 0.090 0.000 1.047 110 T HN 0.814 nan 8.240 nan 0.000 0.448 111 R N 2.015 122.538 120.500 0.037 0.000 2.490 111 R HA 0.673 5.013 4.340 -0.000 0.000 0.278 111 R C -1.120 175.243 176.300 0.106 0.000 1.069 111 R CA -0.644 55.492 56.100 0.060 0.000 1.080 111 R CB 0.355 30.677 30.300 0.038 0.000 1.030 111 R HN 0.455 nan 8.270 nan 0.000 0.491 112 L N 3.011 124.325 121.223 0.152 0.000 2.409 112 L HA 0.458 4.798 4.340 -0.000 0.000 0.272 112 L C -1.480 175.474 176.870 0.141 0.000 0.980 112 L CA -0.297 54.638 54.840 0.158 0.000 0.826 112 L CB 1.611 43.829 42.059 0.265 0.000 1.268 112 L HN 0.710 nan 8.230 nan 0.000 0.407 113 K N 4.568 125.031 120.400 0.104 0.000 2.616 113 K HA 0.564 4.884 4.320 -0.000 0.000 0.241 113 K C -1.561 175.090 176.600 0.085 0.000 0.961 113 K CA -0.570 55.775 56.287 0.097 0.000 0.942 113 K CB 1.531 34.079 32.500 0.080 0.000 1.153 113 K HN 0.455 nan 8.250 nan 0.000 0.452 114 V N 6.559 126.530 119.914 0.094 0.000 2.461 114 V HA 0.508 4.628 4.120 -0.000 0.000 0.275 114 V C -0.194 175.940 176.094 0.067 0.000 1.047 114 V CA -0.385 61.960 62.300 0.075 0.000 0.955 114 V CB 0.132 32.003 31.823 0.080 0.000 0.988 114 V HN 0.694 nan 8.190 nan 0.000 0.471 115 I N 5.094 125.698 120.570 0.057 0.000 2.918 115 I HA 0.920 5.090 4.170 -0.000 0.000 0.316 115 I C 0.573 176.721 176.117 0.051 0.000 1.001 115 I CA -0.602 60.730 61.300 0.053 0.000 1.142 115 I CB 1.224 39.256 38.000 0.054 0.000 1.356 115 I HN 0.744 nan 8.210 nan 0.000 0.524 116 A N 1.453 124.294 122.820 0.035 0.000 2.246 116 A HA 0.461 4.781 4.320 -0.000 0.000 0.291 116 A C -0.513 177.112 177.584 0.068 0.000 1.103 116 A CA -0.323 51.736 52.037 0.037 0.000 0.844 116 A CB 0.262 19.248 19.000 -0.024 0.000 1.136 116 A HN 0.982 nan 8.150 nan 0.000 0.500 117 H N 0.502 119.555 119.070 -0.029 0.000 2.800 117 H HA 0.455 5.010 4.556 -0.000 0.000 0.322 117 H C -1.657 173.649 175.328 -0.037 0.000 0.979 117 H CA -0.711 55.321 56.048 -0.026 0.000 1.277 117 H CB 0.437 30.189 29.762 -0.017 0.000 1.484 117 H HN 0.457 nan 8.280 nan 0.000 0.512 118 I N 4.072 124.460 120.570 -0.303 0.000 2.371 118 I HA -0.067 4.103 4.170 -0.000 0.000 0.290 118 I C 1.314 177.265 176.117 -0.277 0.000 1.028 118 I CA -0.194 60.907 61.300 -0.331 0.000 1.345 118 I CB 1.902 39.783 38.000 -0.199 0.000 1.407 118 I HN 0.631 nan 8.210 nan 0.000 0.501 119 Q N 4.918 124.540 119.800 -0.296 0.000 1.965 119 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 119 Q C 0.191 176.158 176.000 -0.055 0.000 0.981 119 Q CA 1.959 57.693 55.803 -0.116 0.000 0.834 119 Q CB 0.088 28.779 28.738 -0.078 0.000 0.900 119 Q HN 0.508 nan 8.270 nan 0.000 0.426 120 N N 1.251 119.913 118.700 -0.063 0.000 2.898 120 N HA 0.273 5.013 4.740 -0.000 0.000 0.245 120 N C -2.687 172.799 175.510 -0.041 0.000 1.185 120 N CA -1.428 51.600 53.050 -0.036 0.000 0.879 120 N CB 1.316 39.788 38.487 -0.025 0.000 1.157 120 N HN 0.161 nan 8.380 nan 0.000 0.503 121 P HA 0.024 nan 4.420 nan 0.000 0.261 121 P C -0.399 176.899 177.300 -0.004 0.000 1.183 121 P CA 0.369 63.451 63.100 -0.031 0.000 0.761 121 P CB 0.988 32.686 31.700 -0.003 0.000 0.785 122 E N 3.319 123.517 120.200 -0.004 0.000 3.896 122 E HA 0.235 4.585 4.350 -0.000 0.000 0.217 122 E C -2.254 174.386 176.600 0.066 0.000 1.150 122 E CA -2.069 54.347 56.400 0.027 0.000 1.338 122 E CB 0.275 29.988 29.700 0.023 0.000 1.242 122 E HN 0.370 nan 8.360 nan 0.000 0.435 123 P HA -0.089 nan 4.420 nan 0.000 0.259 123 P C -1.034 176.396 177.300 0.215 0.000 1.155 123 P CA 0.616 63.875 63.100 0.264 0.000 0.759 123 P CB 0.677 32.557 31.700 0.300 0.000 0.753 124 A N 2.800 125.796 122.820 0.293 0.000 2.582 124 A HA 0.544 4.864 4.320 -0.000 0.000 0.297 124 A C -1.030 176.461 177.584 -0.155 0.000 1.059 124 A CA -0.540 51.459 52.037 -0.063 0.000 0.705 124 A CB 1.353 20.226 19.000 -0.212 0.000 1.279 124 A HN 0.423 nan 8.150 nan 0.000 0.404 125 V N 0.544 120.171 119.914 -0.478 0.000 2.409 125 V HA 0.856 4.976 4.120 -0.000 0.000 0.290 125 V C -1.374 174.421 176.094 -0.498 0.000 1.017 125 V CA -0.647 61.348 62.300 -0.509 0.000 0.841 125 V CB 0.356 31.698 31.823 -0.802 0.000 1.003 125 V HN 0.794 nan 8.190 nan 0.000 0.426 126 Y N 3.397 123.694 120.300 -0.005 0.000 2.534 126 Y HA 0.708 5.258 4.550 -0.000 0.000 0.329 126 Y C 0.444 176.372 175.900 0.046 0.000 1.154 126 Y CA -0.969 57.150 58.100 0.031 0.000 1.192 126 Y CB 1.629 40.118 38.460 0.048 0.000 1.275 126 Y HN 0.681 nan 8.280 nan 0.000 0.491 127 Q N 2.363 122.298 119.800 0.225 0.000 2.368 127 Q HA 0.589 4.929 4.340 -0.000 0.000 0.263 127 Q C -1.503 174.589 176.000 0.153 0.000 1.009 127 Q CA -0.556 55.349 55.803 0.169 0.000 0.818 127 Q CB 1.220 30.037 28.738 0.131 0.000 1.239 127 Q HN 0.508 nan 8.270 nan 0.000 0.464 128 L N 1.215 122.526 121.223 0.147 0.000 2.399 128 L HA 0.556 4.896 4.340 -0.000 0.000 0.265 128 L C 0.235 177.160 176.870 0.091 0.000 1.089 128 L CA -0.700 54.203 54.840 0.106 0.000 0.802 128 L CB 0.651 42.769 42.059 0.098 0.000 1.180 128 L HN 0.464 nan 8.230 nan 0.000 0.454 133 P HA -0.141 nan 4.420 nan 0.000 0.219 133 P C 1.203 178.508 177.300 0.008 0.000 1.146 133 P CA 0.483 63.590 63.100 0.011 0.000 0.808 133 P CB 0.409 32.113 31.700 0.008 0.000 0.779 134 R N 0.638 121.141 120.500 0.005 0.000 1.860 134 R HA 0.094 4.434 4.340 -0.000 0.000 0.139 134 R C 1.134 177.437 176.300 0.005 0.000 0.745 134 R CA 0.601 56.703 56.100 0.003 0.000 1.556 134 R CB -1.481 28.817 30.300 -0.003 0.000 0.584 134 R HN 0.114 nan 8.270 nan 0.000 0.653 135 S N 1.508 117.211 115.700 0.004 0.000 2.560 135 S HA -0.035 4.435 4.470 -0.000 0.000 0.284 135 S C 1.251 175.860 174.600 0.015 0.000 1.327 135 S CA -0.175 58.030 58.200 0.008 0.000 1.055 135 S CB 1.029 64.232 63.200 0.006 0.000 0.868 135 S HN 0.229 nan 8.310 nan 0.000 0.506 136 Q N 1.272 121.082 119.800 0.017 0.000 2.170 136 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 136 Q C 0.169 176.186 176.000 0.029 0.000 0.976 136 Q CA 1.102 56.918 55.803 0.021 0.000 0.858 136 Q CB -0.102 28.647 28.738 0.019 0.000 0.907 136 Q HN 0.688 nan 8.270 nan 0.000 0.433 137 D N -0.108 120.310 120.400 0.030 0.000 2.304 137 D HA 0.119 4.759 4.640 -0.000 0.000 0.250 137 D C -1.074 175.256 176.300 0.050 0.000 1.107 137 D CA 0.115 54.140 54.000 0.042 0.000 0.885 137 D CB 0.638 41.462 40.800 0.040 0.000 1.192 137 D HN 0.059 nan 8.370 nan 0.000 0.436 138 S N 0.558 116.300 115.700 0.070 0.000 2.908 138 S HA 0.075 4.545 4.470 -0.000 0.000 0.140 138 S C -0.721 173.951 174.600 0.120 0.000 0.890 138 S CA -0.975 57.276 58.200 0.085 0.000 0.995 138 S CB -0.550 62.688 63.200 0.063 0.000 1.660 138 S HN 0.265 nan 8.310 nan 0.000 0.507 139 T N 3.376 118.024 114.554 0.158 0.000 3.414 139 T HA 0.352 4.702 4.350 -0.000 0.000 0.304 139 T C -0.093 174.759 174.700 0.253 0.000 1.241 139 T CA -0.357 61.855 62.100 0.186 0.000 1.076 139 T CB -0.071 68.910 68.868 0.188 0.000 1.134 139 T HN 0.560 nan 8.240 nan 0.000 0.759 140 L N 2.430 123.790 121.223 0.227 0.000 2.334 140 L HA 0.687 5.027 4.340 -0.000 0.000 0.273 140 L C -0.640 176.387 176.870 0.262 0.000 1.013 140 L CA -0.541 54.465 54.840 0.277 0.000 0.816 140 L CB 1.590 43.777 42.059 0.214 0.000 1.278 140 L HN 0.585 nan 8.230 nan 0.000 0.431 141 c N 4.203 123.000 118.600 0.329 0.000 2.797 141 c HA 0.609 5.179 4.570 -0.000 0.000 0.306 141 c C -0.413 173.874 174.090 0.329 0.000 1.207 141 c CA -1.004 55.507 56.329 0.303 0.000 1.507 141 c CB 1.848 44.607 42.510 0.415 0.000 2.028 141 c HN 0.691 nan 8.230 nan 0.000 0.475 142 L N 3.060 124.420 121.223 0.228 0.000 2.372 142 L HA 0.687 5.027 4.340 -0.000 0.000 0.274 142 L C -1.333 175.683 176.870 0.243 0.000 0.988 142 L CA -0.077 54.936 54.840 0.289 0.000 0.833 142 L CB 0.737 42.983 42.059 0.312 0.000 1.236 142 L HN 0.611 nan 8.230 nan 0.000 0.410 143 F N 4.588 124.584 119.950 0.077 0.000 2.385 143 F HA 0.750 5.277 4.527 -0.000 0.000 0.360 143 F C -0.223 175.830 175.800 0.421 0.000 1.122 143 F CA -0.408 57.624 58.000 0.055 0.000 1.090 143 F CB 0.940 39.911 39.000 -0.048 0.000 1.150 143 F HN 0.599 nan 8.300 nan 0.000 0.472 144 T N 3.454 118.218 114.554 0.349 0.000 2.831 144 T HA 0.268 4.618 4.350 -0.000 0.000 0.287 144 T C -0.566 174.030 174.700 -0.174 0.000 1.070 144 T CA -0.618 61.491 62.100 0.014 0.000 1.010 144 T CB 1.510 70.446 68.868 0.113 0.000 1.264 144 T HN 0.396 nan 8.240 nan 0.000 0.532 145 D N 0.041 120.239 120.400 -0.335 0.000 2.978 145 D HA -0.161 4.479 4.640 -0.000 0.000 0.226 145 D C -0.098 176.027 176.300 -0.291 0.000 1.189 145 D CA 1.198 55.030 54.000 -0.281 0.000 0.810 145 D CB -1.529 39.221 40.800 -0.083 0.000 1.096 145 D HN 0.487 nan 8.370 nan 0.000 0.414 146 F N -0.470 119.284 119.950 -0.328 0.000 2.382 146 F HA 0.503 5.030 4.527 -0.000 0.000 0.331 146 F C 0.956 176.635 175.800 -0.202 0.000 1.121 146 F CA -1.684 56.121 58.000 -0.324 0.000 1.183 146 F CB 0.501 39.023 39.000 -0.797 0.000 1.207 146 F HN -0.282 nan 8.300 nan 0.000 0.555 147 D N 0.710 121.177 120.400 0.111 0.000 2.515 147 D HA -0.045 4.595 4.640 -0.000 0.000 0.232 147 D C 0.975 177.338 176.300 0.105 0.000 1.157 147 D CA 0.486 54.523 54.000 0.061 0.000 0.871 147 D CB 1.129 41.982 40.800 0.089 0.000 1.200 147 D HN 0.651 nan 8.370 nan 0.000 0.466 148 S N 0.796 116.509 115.700 0.023 0.000 2.607 148 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 148 S C 1.055 175.712 174.600 0.095 0.000 0.969 148 S CA 0.258 58.484 58.200 0.044 0.000 0.927 148 S CB -0.047 63.158 63.200 0.008 0.000 0.772 148 S HN 0.361 nan 8.310 nan 0.000 0.533 149 Q N 0.576 120.438 119.800 0.104 0.000 2.280 149 Q HA 0.290 4.630 4.340 -0.000 0.000 0.228 149 Q C 0.402 176.458 176.000 0.094 0.000 0.857 149 Q CA -0.047 55.809 55.803 0.088 0.000 0.939 149 Q CB 0.373 29.151 28.738 0.067 0.000 1.114 149 Q HN 0.618 nan 8.270 nan 0.000 0.514 150 I N 0.134 120.780 120.570 0.128 0.000 2.634 150 I HA 0.193 4.363 4.170 -0.000 0.000 0.284 150 I C 0.150 176.308 176.117 0.069 0.000 1.124 150 I CA -0.227 61.134 61.300 0.101 0.000 1.417 150 I CB 0.287 38.363 38.000 0.127 0.000 1.396 150 I HN -0.199 nan 8.210 nan 0.000 0.571 151 N N 5.437 124.159 118.700 0.038 0.000 2.482 151 N HA 0.219 4.959 4.740 -0.000 0.000 0.242 151 N C -0.436 175.066 175.510 -0.014 0.000 1.100 151 N CA -0.285 52.773 53.050 0.014 0.000 0.946 151 N CB 1.082 39.571 38.487 0.004 0.000 1.227 151 N HN 0.449 nan 8.380 nan 0.000 0.508 152 V N 4.325 124.222 119.914 -0.029 0.000 2.557 152 V HA 0.041 4.161 4.120 -0.000 0.000 0.301 152 V C -1.328 174.708 176.094 -0.096 0.000 1.026 152 V CA -1.076 61.195 62.300 -0.048 0.000 1.137 152 V CB -0.414 31.386 31.823 -0.039 0.000 0.917 152 V HN 0.488 nan 8.190 nan 0.000 0.484 153 P HA 0.198 nan 4.420 nan 0.000 0.273 153 P C -0.590 176.547 177.300 -0.271 0.000 1.258 153 P CA -0.115 62.865 63.100 -0.199 0.000 0.802 153 P CB 0.662 32.220 31.700 -0.237 0.000 1.040 154 K N -0.884 119.350 120.400 -0.276 0.000 2.443 154 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 154 K C -0.322 176.068 176.600 -0.349 0.000 0.972 154 K CA -0.699 55.389 56.287 -0.333 0.000 0.833 154 K CB 1.130 33.483 32.500 -0.245 0.000 1.317 154 K HN 0.310 nan 8.250 nan 0.000 0.441 155 T N 1.765 116.062 114.554 -0.428 0.000 2.934 155 T HA 0.057 4.407 4.350 -0.000 0.000 0.306 155 T C 1.254 175.839 174.700 -0.192 0.000 1.042 155 T CA 0.226 62.125 62.100 -0.335 0.000 1.145 155 T CB 0.253 68.908 68.868 -0.354 0.000 0.982 155 T HN 0.417 nan 8.240 nan 0.000 0.544 156 M N 0.854 120.377 119.600 -0.129 0.000 2.308 156 M HA 0.209 4.689 4.480 -0.000 0.000 0.269 156 M C 0.583 176.871 176.300 -0.021 0.000 1.040 156 M CA 0.259 55.517 55.300 -0.070 0.000 1.024 156 M CB 0.084 32.646 32.600 -0.063 0.000 1.465 156 M HN 0.741 nan 8.290 nan 0.000 0.517 157 E N 0.736 120.933 120.200 -0.006 0.000 2.433 157 E HA 0.477 4.827 4.350 -0.000 0.000 0.278 157 E C -0.965 175.646 176.600 0.018 0.000 0.976 157 E CA -0.744 55.666 56.400 0.016 0.000 0.793 157 E CB 1.203 30.928 29.700 0.042 0.000 1.311 157 E HN 0.020 nan 8.360 nan 0.000 0.460 158 S N -0.561 115.150 115.700 0.019 0.000 2.596 158 S HA 0.417 4.887 4.470 -0.000 0.000 0.260 158 S C 1.299 175.919 174.600 0.033 0.000 1.336 158 S CA 0.066 58.285 58.200 0.031 0.000 0.993 158 S CB 0.435 63.649 63.200 0.022 0.000 0.923 158 S HN 1.340 nan 8.310 nan 0.000 0.567 159 G N -0.050 108.781 108.800 0.051 0.000 2.228 159 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.270 159 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.270 159 G C 0.227 175.168 174.900 0.068 0.000 0.976 159 G CA 0.715 45.855 45.100 0.066 0.000 0.636 159 G HN 1.017 nan 8.290 nan 0.000 0.542 160 T N -0.506 114.067 114.554 0.031 0.000 2.932 160 T HA 0.710 5.060 4.350 -0.000 0.000 0.289 160 T C -1.142 173.491 174.700 -0.112 0.000 1.039 160 T CA -0.185 61.886 62.100 -0.050 0.000 1.024 160 T CB 2.337 71.198 68.868 -0.011 0.000 1.090 160 T HN 0.707 nan 8.240 nan 0.000 0.496 161 F N 1.350 120.932 119.950 -0.614 0.000 2.652 161 F HA 0.500 5.027 4.527 -0.000 0.000 0.320 161 F C -2.224 173.066 175.800 -0.851 0.000 1.115 161 F CA -0.944 56.606 58.000 -0.751 0.000 1.053 161 F CB 0.963 39.426 39.000 -0.895 0.000 1.297 161 F HN 0.341 nan 8.300 nan 0.000 0.471 162 I N 4.906 124.787 120.570 -1.150 0.000 2.390 162 I HA 0.302 4.472 4.170 -0.000 0.000 0.283 162 I C 0.545 176.271 176.117 -0.652 0.000 1.016 162 I CA -0.391 60.443 61.300 -0.777 0.000 1.151 162 I CB 1.520 39.099 38.000 -0.701 0.000 1.293 162 I HN 0.662 nan 8.210 nan 0.000 0.458 163 T N 1.178 115.624 114.554 -0.180 0.000 2.652 163 T HA 0.232 4.582 4.350 -0.000 0.000 0.345 163 T C 0.043 174.771 174.700 0.045 0.000 1.051 163 T CA -0.351 61.819 62.100 0.118 0.000 1.021 163 T CB 0.297 69.368 68.868 0.338 0.000 1.141 163 T HN 0.421 nan 8.240 nan 0.000 0.518 164 D N 0.263 120.739 120.400 0.128 0.000 2.181 164 D HA 0.356 4.996 4.640 -0.000 0.000 0.248 164 D C -0.230 176.166 176.300 0.159 0.000 1.020 164 D CA -0.797 53.267 54.000 0.106 0.000 0.891 164 D CB 1.010 41.872 40.800 0.103 0.000 1.187 164 D HN 0.702 nan 8.370 nan 0.000 0.443 165 K N 0.058 120.562 120.400 0.173 0.000 2.518 165 K HA 0.218 4.538 4.320 -0.000 0.000 0.276 165 K C -0.506 176.205 176.600 0.184 0.000 0.974 165 K CA -0.129 56.311 56.287 0.255 0.000 0.986 165 K CB -0.004 32.683 32.500 0.312 0.000 0.901 165 K HN 0.453 nan 8.250 nan 0.000 0.497 166 T N -1.550 113.104 114.554 0.166 0.000 2.993 166 T HA 0.381 4.731 4.350 -0.000 0.000 0.312 166 T C -0.443 174.282 174.700 0.040 0.000 1.115 166 T CA -1.115 61.047 62.100 0.103 0.000 1.027 166 T CB 1.349 70.285 68.868 0.114 0.000 1.116 166 T HN 0.347 nan 8.240 nan 0.000 0.464 167 V N 3.055 122.981 119.914 0.019 0.000 2.567 167 V HA 0.795 4.915 4.120 -0.000 0.000 0.289 167 V C -0.198 175.888 176.094 -0.012 0.000 1.049 167 V CA -0.854 61.432 62.300 -0.024 0.000 0.969 167 V CB 0.917 32.729 31.823 -0.018 0.000 0.995 167 V HN 1.038 nan 8.190 nan 0.000 0.471 168 L N 1.942 123.144 121.223 -0.036 0.000 2.436 168 L HA 0.789 5.129 4.340 -0.000 0.000 0.268 168 L C -1.194 175.655 176.870 -0.034 0.000 0.974 168 L CA -0.320 54.506 54.840 -0.022 0.000 0.826 168 L CB 2.060 44.111 42.059 -0.014 0.000 1.291 168 L HN 0.579 nan 8.230 nan 0.000 0.406 169 D N 5.310 125.697 120.400 -0.023 0.000 2.458 169 D HA 0.380 5.020 4.640 -0.000 0.000 0.258 169 D C 0.069 176.357 176.300 -0.020 0.000 1.134 169 D CA -0.362 53.623 54.000 -0.025 0.000 0.915 169 D CB 0.651 41.440 40.800 -0.018 0.000 1.028 169 D HN 0.776 nan 8.370 nan 0.000 0.508 170 M N 0.833 120.419 119.600 -0.023 0.000 2.228 170 M HA 0.170 4.650 4.480 -0.000 0.000 0.303 170 M C 0.359 176.650 176.300 -0.016 0.000 1.099 170 M CA -0.271 55.018 55.300 -0.018 0.000 1.171 170 M CB 0.140 32.727 32.600 -0.020 0.000 1.412 170 M HN 0.080 nan 8.290 nan 0.000 0.447 171 K N 0.610 121.002 120.400 -0.014 0.000 2.351 171 K HA -0.021 4.299 4.320 -0.000 0.000 0.247 171 K C 0.003 176.596 176.600 -0.013 0.000 1.174 171 K CA 0.485 56.765 56.287 -0.012 0.000 1.214 171 K CB -1.402 31.091 32.500 -0.011 0.000 0.740 171 K HN 0.823 nan 8.250 nan 0.000 0.513 172 A N 4.742 127.555 122.820 -0.011 0.000 2.453 172 A HA -0.143 4.177 4.320 -0.000 0.000 0.293 172 A C 0.783 178.360 177.584 -0.011 0.000 1.022 172 A CA 0.619 52.650 52.037 -0.011 0.000 1.078 172 A CB -0.193 18.802 19.000 -0.009 0.000 0.846 172 A HN 0.847 nan 8.150 nan 0.000 0.473 173 M N 0.044 119.636 119.600 -0.013 0.000 1.918 173 M HA 0.234 4.714 4.480 -0.000 0.000 0.192 173 M C -0.101 176.190 176.300 -0.014 0.000 1.474 173 M CA 1.005 56.297 55.300 -0.013 0.000 0.927 173 M CB 0.061 32.652 32.600 -0.015 0.000 1.567 173 M HN 0.679 nan 8.290 nan 0.000 0.581 174 D N -1.342 119.046 120.400 -0.019 0.000 3.703 174 D HA 0.242 4.882 4.640 -0.000 0.000 0.315 174 D C -0.769 175.511 176.300 -0.032 0.000 1.464 174 D CA -0.205 53.782 54.000 -0.022 0.000 0.982 174 D CB 0.649 41.434 40.800 -0.025 0.000 1.391 174 D HN -0.056 nan 8.370 nan 0.000 0.625 175 S N -0.511 115.160 115.700 -0.049 0.000 2.572 175 S HA 0.165 4.635 4.470 -0.000 0.000 0.267 175 S C 0.027 174.579 174.600 -0.080 0.000 1.361 175 S CA 0.146 58.298 58.200 -0.080 0.000 1.009 175 S CB 0.261 63.391 63.200 -0.117 0.000 0.888 175 S HN 0.155 nan 8.310 nan 0.000 0.553 176 K N 1.098 121.438 120.400 -0.099 0.000 2.399 176 K HA 0.622 4.942 4.320 -0.000 0.000 0.247 176 K C -0.438 176.084 176.600 -0.130 0.000 1.036 176 K CA -0.646 55.585 56.287 -0.093 0.000 0.977 176 K CB 0.765 33.219 32.500 -0.078 0.000 1.272 176 K HN 0.463 nan 8.250 nan 0.000 0.501 177 S N -0.399 115.218 115.700 -0.138 0.000 2.572 177 S HA 0.395 4.865 4.470 -0.000 0.000 0.274 177 S C -1.321 173.119 174.600 -0.267 0.000 1.150 177 S CA -0.973 57.106 58.200 -0.202 0.000 0.944 177 S CB 0.431 63.541 63.200 -0.151 0.000 1.071 177 S HN 0.572 nan 8.310 nan 0.000 0.479 178 N N 1.809 120.218 118.700 -0.485 0.000 2.514 178 N HA 0.573 5.313 4.740 -0.000 0.000 0.277 178 N C 0.164 175.221 175.510 -0.754 0.000 1.126 178 N CA -0.255 52.398 53.050 -0.662 0.000 0.978 178 N CB 1.185 39.045 38.487 -1.045 0.000 1.106 178 N HN 0.776 nan 8.380 nan 0.000 0.461 179 G N 0.031 108.710 108.800 -0.202 0.000 2.685 179 G HA2 0.814 4.774 3.960 -0.000 0.000 0.298 179 G HA3 0.814 4.774 3.960 -0.000 0.000 0.298 179 G C -1.554 173.623 174.900 0.461 0.000 1.277 179 G CA -0.720 44.467 45.100 0.144 0.000 0.986 179 G HN 0.659 nan 8.290 nan 0.000 0.487 180 A N 0.142 123.263 122.820 0.501 0.000 2.294 180 A HA 0.465 4.785 4.320 -0.000 0.000 0.309 180 A C -0.693 177.225 177.584 0.556 0.000 1.002 180 A CA -0.388 51.936 52.037 0.479 0.000 1.043 180 A CB -0.235 19.044 19.000 0.466 0.000 1.358 180 A HN 1.828 nan 8.150 nan 0.000 0.361 181 I N 0.527 121.376 120.570 0.466 0.000 2.577 181 I HA 0.982 5.152 4.170 -0.000 0.000 0.305 181 I C 0.032 176.425 176.117 0.460 0.000 0.986 181 I CA -0.572 61.039 61.300 0.518 0.000 1.189 181 I CB 2.067 40.346 38.000 0.465 0.000 1.355 181 I HN 1.039 nan 8.210 nan 0.000 0.476 182 A N 4.958 128.050 122.820 0.454 0.000 2.498 182 A HA 0.874 5.194 4.320 -0.000 0.000 0.298 182 A C -1.697 176.098 177.584 0.352 0.000 1.075 182 A CA -0.558 51.552 52.037 0.122 0.000 0.714 182 A CB 0.968 19.819 19.000 -0.248 0.000 1.299 182 A HN 1.054 nan 8.150 nan 0.000 0.407 183 W N 0.585 121.970 121.300 0.141 0.000 3.118 183 W HA 0.793 5.453 4.660 -0.000 0.000 0.328 183 W C -0.440 176.155 176.519 0.127 0.000 1.239 183 W CA -0.228 57.198 57.345 0.135 0.000 1.176 183 W CB 0.950 30.485 29.460 0.125 0.000 1.433 183 W HN 1.370 nan 8.180 nan 0.000 0.562 184 S N 0.099 115.968 115.700 0.281 0.000 2.643 184 S HA 0.388 4.858 4.470 -0.000 0.000 0.270 184 S C -0.402 174.309 174.600 0.186 0.000 1.166 184 S CA -0.266 58.040 58.200 0.176 0.000 0.815 184 S CB 1.223 64.502 63.200 0.132 0.000 1.139 184 S HN 0.942 nan 8.310 nan 0.000 0.472 185 N N -0.011 118.760 118.700 0.119 0.000 2.294 185 N HA 0.057 4.797 4.740 -0.000 0.000 0.186 185 N C 0.336 175.863 175.510 0.028 0.000 1.107 185 N CA 0.063 53.161 53.050 0.081 0.000 0.884 185 N CB -0.459 38.066 38.487 0.064 0.000 1.030 185 N HN 0.676 nan 8.380 nan 0.000 0.482 186 Q N 1.437 121.232 119.800 -0.009 0.000 3.025 186 Q HA 0.122 4.462 4.340 -0.000 0.000 0.251 186 Q C -0.003 175.957 176.000 -0.066 0.000 1.348 186 Q CA 0.077 55.807 55.803 -0.122 0.000 0.906 186 Q CB -0.621 27.921 28.738 -0.326 0.000 1.764 186 Q HN 0.265 nan 8.270 nan 0.000 0.535 187 T N -1.779 112.769 114.554 -0.010 0.000 3.288 187 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 187 T C 1.260 175.969 174.700 0.015 0.000 1.201 187 T CA 1.050 63.166 62.100 0.027 0.000 1.036 187 T CB -0.144 68.740 68.868 0.027 0.000 0.891 187 T HN 0.445 nan 8.240 nan 0.000 0.571 188 S N -0.309 115.367 115.700 -0.039 0.000 2.475 188 S HA 0.252 4.722 4.470 -0.000 0.000 0.224 188 S C 0.592 175.239 174.600 0.078 0.000 1.042 188 S CA -0.459 57.720 58.200 -0.036 0.000 0.935 188 S CB -0.108 63.008 63.200 -0.139 0.000 0.801 188 S HN 0.282 nan 8.310 nan 0.000 0.509 189 F N 2.776 122.722 119.950 -0.007 0.000 2.472 189 F HA 0.547 5.074 4.527 0.000 0.000 0.312 189 F C 1.124 176.916 175.800 -0.014 0.000 1.256 189 F CA -0.731 57.257 58.000 -0.020 0.000 1.275 189 F CB 0.158 39.143 39.000 -0.025 0.000 1.228 189 F HN -0.017 nan 8.300 nan 0.000 0.567 190 T N -0.160 114.480 114.554 0.143 0.000 2.896 190 T HA 0.255 4.604 4.350 -0.000 0.000 0.297 190 T C 0.706 175.371 174.700 -0.059 0.000 1.108 190 T CA -0.651 61.461 62.100 0.020 0.000 1.004 190 T CB 1.289 70.128 68.868 -0.049 0.000 1.159 190 T HN 0.668 nan 8.240 nan 0.000 0.499 191 c N 1.629 120.211 118.600 -0.030 0.000 2.391 191 c HA -0.125 4.444 4.570 -0.000 0.000 0.276 191 c C 3.014 177.035 174.090 -0.115 0.000 1.217 191 c CA 1.251 57.580 56.329 -0.001 0.000 1.766 191 c CB -0.752 41.735 42.510 -0.039 0.000 2.046 191 c HN 0.904 nan 8.230 nan 0.000 0.475 192 Q N 1.375 120.965 119.800 -0.351 0.000 2.096 192 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 192 Q C 1.431 177.210 176.000 -0.369 0.000 0.982 192 Q CA 2.670 58.150 55.803 -0.539 0.000 0.850 192 Q CB -0.490 27.577 28.738 -1.119 0.000 0.901 192 Q HN 0.676 nan 8.270 nan 0.000 0.422 193 D N 0.890 121.059 120.400 -0.385 0.000 2.084 193 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 193 D C 2.119 178.062 176.300 -0.595 0.000 0.985 193 D CA 1.153 54.844 54.000 -0.514 0.000 0.826 193 D CB -0.532 39.853 40.800 -0.692 0.000 0.978 193 D HN 0.273 nan 8.370 nan 0.000 0.456 194 I N -0.249 120.002 120.570 -0.533 0.000 2.185 194 I HA -0.253 3.917 4.170 -0.000 0.000 0.246 194 I C 0.740 176.615 176.117 -0.403 0.000 1.088 194 I CA 1.062 62.110 61.300 -0.420 0.000 1.347 194 I CB -0.182 37.728 38.000 -0.149 0.000 1.041 194 I HN -0.093 nan 8.210 nan 0.000 0.415 195 F N 1.686 121.423 119.950 -0.355 0.000 2.573 195 F HA 0.217 4.744 4.527 -0.000 0.000 0.349 195 F C 0.917 176.515 175.800 -0.338 0.000 1.213 195 F CA -0.486 57.303 58.000 -0.352 0.000 1.300 195 F CB -0.411 38.339 39.000 -0.417 0.000 1.661 195 F HN -0.202 nan 8.300 nan 0.000 0.616 196 K N 1.749 122.001 120.400 -0.247 0.000 2.469 196 K HA 0.036 4.356 4.320 -0.000 0.000 0.274 196 K C 0.160 176.670 176.600 -0.150 0.000 0.983 196 K CA 0.393 56.556 56.287 -0.207 0.000 0.974 196 K CB 0.291 32.662 32.500 -0.214 0.000 0.913 196 K HN 0.282 nan 8.250 nan 0.000 0.493 197 E N 0.759 120.887 120.200 -0.119 0.000 3.439 197 E HA -0.156 4.194 4.350 -0.000 0.000 0.149 197 E C -0.922 175.628 176.600 -0.083 0.000 1.846 197 E CA 0.938 57.288 56.400 -0.084 0.000 0.770 197 E CB -1.990 27.663 29.700 -0.077 0.000 1.082 197 E HN 0.770 nan 8.360 nan 0.000 0.357 204 A N 0.387 123.211 122.820 0.007 0.000 2.467 204 A HA 0.704 5.023 4.320 -0.000 0.000 0.301 204 A C -1.277 176.265 177.584 -0.069 0.000 1.126 204 A CA -0.365 51.671 52.037 -0.001 0.000 0.632 204 A CB 1.448 20.405 19.000 -0.071 0.000 1.331 204 A HN 0.111 nan 8.150 nan 0.000 0.482 205 T N 1.396 115.872 114.554 -0.129 0.000 2.807 205 T HA 0.567 4.917 4.350 -0.000 0.000 0.279 205 T C -1.407 173.133 174.700 -0.266 0.000 0.993 205 T CA 0.115 62.042 62.100 -0.288 0.000 0.970 205 T CB 0.411 69.154 68.868 -0.207 0.000 0.950 205 T HN 0.563 nan 8.240 nan 0.000 0.441 206 Y N 1.635 121.838 120.300 -0.161 0.000 2.907 206 Y HA 0.436 4.986 4.550 -0.000 0.000 0.332 206 Y C -2.436 173.402 175.900 -0.104 0.000 1.211 206 Y CA -4.051 53.939 58.100 -0.184 0.000 1.387 206 Y CB -1.009 37.359 38.460 -0.153 0.000 1.396 206 Y HN 0.290 nan 8.280 nan 0.000 0.519 207 P HA 0.254 nan 4.420 nan 0.000 0.266 207 P C -0.096 177.280 177.300 0.127 0.000 1.215 207 P CA 0.349 63.468 63.100 0.032 0.000 0.763 207 P CB 1.507 33.268 31.700 0.101 0.000 0.806 208 S N 1.098 116.858 115.700 0.100 0.000 2.622 208 S HA 0.625 5.095 4.470 -0.000 0.000 0.275 208 S C -1.247 173.398 174.600 0.075 0.000 1.112 208 S CA -0.336 57.928 58.200 0.106 0.000 0.837 208 S CB 0.964 64.235 63.200 0.118 0.000 1.082 208 S HN 0.445 nan 8.310 nan 0.000 0.456 209 S N 0.335 116.075 115.700 0.065 0.000 2.669 209 S HA 0.364 4.834 4.470 -0.000 0.000 0.266 209 S C -2.292 172.334 174.600 0.044 0.000 1.149 209 S CA -0.791 57.438 58.200 0.049 0.000 0.842 209 S CB 0.743 63.967 63.200 0.039 0.000 1.160 209 S HN 0.855 nan 8.310 nan 0.000 0.487 210 D N 1.811 122.232 120.400 0.035 0.000 2.372 210 D HA 0.275 4.915 4.640 -0.000 0.000 0.243 210 D C 0.516 176.832 176.300 0.027 0.000 1.121 210 D CA -0.241 53.777 54.000 0.030 0.000 0.898 210 D CB 0.391 41.206 40.800 0.025 0.000 1.202 210 D HN 0.382 nan 8.370 nan 0.000 0.428 211 V N -0.981 118.948 119.914 0.025 0.000 2.470 211 V HA 0.279 4.399 4.120 -0.000 0.000 0.276 211 V C -2.094 174.010 176.094 0.016 0.000 1.040 211 V CA -1.394 60.919 62.300 0.021 0.000 1.008 211 V CB -0.146 31.689 31.823 0.020 0.000 0.990 211 V HN 0.418 nan 8.190 nan 0.000 0.477 212 P HA 0.394 nan 4.420 nan 0.000 0.274 212 P C 0.198 177.504 177.300 0.010 0.000 1.264 212 P CA -0.226 62.880 63.100 0.011 0.000 0.795 212 P CB 0.087 31.792 31.700 0.009 0.000 1.064 213 C N 0.000 119.305 119.300 0.008 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.022 59.018 0.007 0.000 1.963 213 C CB 0.000 27.744 27.740 0.006 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568