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 2ial_1_A DATA FIRST_RESID 1 DATA SEQUENCE IQVEQSPPDL ILQEGANSTL RcNFSDSVNN LQWFHQNPWG QLINLFYIPS DATA SEQUENCE GTKQNGRLSA TTVATERYSL LYISSSQTTD SGVYFcAALI QGAQKLVFGQ DATA SEQUENCE GTRLTINPNI QNPDPAVYQL RDSKXXDKSV cLFTDFDSQT NVSQSKDSDV DATA SEQUENCE YITDKCVLDM RSMDFKSNSA VAWSNKSDFA cANAFNNSII PEDTFFPS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.141 176.117 0.040 0.000 1.063 1 I CA 0.000 61.321 61.300 0.035 0.000 1.566 1 I CB 0.000 38.021 38.000 0.034 0.000 1.214 2 Q N 2.035 121.870 119.800 0.058 0.000 2.421 2 Q HA 0.807 5.147 4.340 0.000 0.000 0.280 2 Q C -1.632 174.424 176.000 0.093 0.000 1.085 2 Q CA -0.914 54.927 55.803 0.064 0.000 0.807 2 Q CB 3.567 32.340 28.738 0.058 0.000 1.405 2 Q HN 0.145 nan 8.270 nan 0.000 0.419 3 V N 1.512 121.475 119.914 0.081 0.000 2.495 3 V HA 0.472 4.593 4.120 0.000 0.000 0.298 3 V C -0.890 175.260 176.094 0.094 0.000 1.031 3 V CA -0.538 61.818 62.300 0.093 0.000 0.871 3 V CB 1.477 33.314 31.823 0.024 0.000 0.988 3 V HN 0.893 nan 8.190 nan 0.000 0.432 4 E N 3.701 123.962 120.200 0.102 0.000 2.218 4 E HA 0.512 4.862 4.350 0.000 0.000 0.263 4 E C -0.900 175.758 176.600 0.096 0.000 0.879 4 E CA -0.388 56.066 56.400 0.089 0.000 0.762 4 E CB 1.655 31.396 29.700 0.069 0.000 1.166 4 E HN 0.687 nan 8.360 nan 0.000 0.415 5 Q N 1.742 121.604 119.800 0.104 0.000 2.248 5 Q HA 0.782 5.122 4.340 0.000 0.000 0.263 5 Q C -1.184 174.882 176.000 0.110 0.000 1.007 5 Q CA -1.080 54.800 55.803 0.127 0.000 0.877 5 Q CB 2.095 30.922 28.738 0.147 0.000 1.315 5 Q HN 0.646 nan 8.270 nan 0.000 0.454 6 S N 0.155 115.930 115.700 0.124 0.000 2.590 6 S HA 0.550 5.020 4.470 0.000 0.000 0.286 6 S C -3.079 171.566 174.600 0.075 0.000 1.147 6 S CA -1.108 57.142 58.200 0.084 0.000 0.963 6 S CB 1.728 64.960 63.200 0.053 0.000 1.124 6 S HN 0.282 nan 8.310 nan 0.000 0.458 7 P HA 0.598 nan 4.420 nan 0.000 0.288 7 P C -2.340 174.989 177.300 0.049 0.000 1.300 7 P CA -1.991 61.133 63.100 0.040 0.000 0.910 7 P CB 0.748 32.463 31.700 0.026 0.000 1.256 8 P HA -0.056 nan 4.420 nan 0.000 0.218 8 P C -0.075 177.250 177.300 0.041 0.000 1.149 8 P CA 1.760 64.885 63.100 0.043 0.000 0.817 8 P CB 0.057 31.778 31.700 0.036 0.000 0.785 9 D N -2.164 118.259 120.400 0.038 0.000 2.615 9 D HA 0.418 5.058 4.640 0.000 0.000 0.267 9 D C -1.603 174.716 176.300 0.032 0.000 1.236 9 D CA -0.781 53.243 54.000 0.040 0.000 0.839 9 D CB 1.096 41.919 40.800 0.038 0.000 1.380 9 D HN -0.208 nan 8.370 nan 0.000 0.433 10 L N 0.148 121.390 121.223 0.032 0.000 2.470 10 L HA 0.583 4.923 4.340 0.000 0.000 0.268 10 L C -1.620 175.265 176.870 0.025 0.000 0.964 10 L CA -0.538 54.313 54.840 0.018 0.000 0.839 10 L CB 1.553 43.611 42.059 -0.003 0.000 1.276 10 L HN 0.534 nan 8.230 nan 0.000 0.403 11 I N 6.281 126.864 120.570 0.022 0.000 2.418 11 I HA 0.529 4.699 4.170 0.000 0.000 0.287 11 I C -0.849 175.277 176.117 0.017 0.000 1.008 11 I CA -0.531 60.785 61.300 0.026 0.000 1.104 11 I CB 1.698 39.717 38.000 0.032 0.000 1.264 11 I HN 0.509 nan 8.210 nan 0.000 0.438 12 L N 4.577 125.808 121.223 0.014 0.000 2.403 12 L HA 0.457 4.797 4.340 0.000 0.000 0.253 12 L C -0.646 176.227 176.870 0.006 0.000 1.045 12 L CA -0.971 53.872 54.840 0.005 0.000 0.845 12 L CB 2.189 44.245 42.059 -0.005 0.000 1.447 12 L HN 0.428 nan 8.230 nan 0.000 0.411 13 Q N 0.890 120.690 119.800 0.001 0.000 2.235 13 Q HA 0.225 4.565 4.340 0.000 0.000 0.250 13 Q C -0.690 175.306 176.000 -0.007 0.000 0.909 13 Q CA -0.453 55.347 55.803 -0.004 0.000 0.910 13 Q CB 1.559 30.294 28.738 -0.005 0.000 1.223 13 Q HN 0.436 nan 8.270 nan 0.000 0.432 14 E N -0.005 120.189 120.200 -0.010 0.000 3.056 14 E HA -0.101 4.249 4.350 0.000 0.000 0.264 14 E C 0.658 177.251 176.600 -0.012 0.000 0.899 14 E CA 1.384 57.777 56.400 -0.012 0.000 0.966 14 E CB -0.014 29.675 29.700 -0.019 0.000 0.913 14 E HN 0.872 nan 8.360 nan 0.000 0.522 15 G N 2.319 111.112 108.800 -0.011 0.000 2.313 15 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 15 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 15 G C 0.353 175.245 174.900 -0.015 0.000 1.023 15 G CA -0.084 45.009 45.100 -0.012 0.000 0.626 15 G HN 0.917 nan 8.290 nan 0.000 0.503 16 A N 0.354 123.165 122.820 -0.015 0.000 2.448 16 A HA 0.553 4.873 4.320 0.000 0.000 0.239 16 A C 0.268 177.838 177.584 -0.023 0.000 1.080 16 A CA 0.525 52.552 52.037 -0.017 0.000 0.779 16 A CB 0.107 19.099 19.000 -0.015 0.000 1.026 16 A HN 0.471 nan 8.150 nan 0.000 0.499 17 N N 0.577 119.263 118.700 -0.024 0.000 2.438 17 N HA 0.443 5.183 4.740 0.000 0.000 0.282 17 N C -0.937 174.558 175.510 -0.024 0.000 1.037 17 N CA 0.014 53.047 53.050 -0.027 0.000 0.942 17 N CB 1.434 39.901 38.487 -0.034 0.000 1.136 17 N HN 0.491 nan 8.380 nan 0.000 0.481 18 S N 0.623 116.303 115.700 -0.034 0.000 2.451 18 S HA 0.595 5.065 4.470 0.000 0.000 0.301 18 S C -0.299 174.278 174.600 -0.038 0.000 1.116 18 S CA -0.689 57.476 58.200 -0.059 0.000 1.093 18 S CB 1.193 64.316 63.200 -0.128 0.000 1.017 18 S HN 0.384 nan 8.310 nan 0.000 0.482 19 T N 3.529 118.063 114.554 -0.033 0.000 2.812 19 T HA 0.590 4.941 4.350 0.000 0.000 0.282 19 T C -0.887 173.743 174.700 -0.116 0.000 0.990 19 T CA -0.507 61.559 62.100 -0.056 0.000 0.960 19 T CB 0.767 69.677 68.868 0.070 0.000 0.948 19 T HN 0.216 nan 8.240 nan 0.000 0.438 20 L N 2.548 123.642 121.223 -0.215 0.000 2.333 20 L HA 0.760 5.100 4.340 0.000 0.000 0.269 20 L C -0.017 176.842 176.870 -0.018 0.000 1.010 20 L CA -0.792 53.982 54.840 -0.110 0.000 0.818 20 L CB 1.915 43.880 42.059 -0.157 0.000 1.306 20 L HN 0.533 nan 8.230 nan 0.000 0.430 21 R N 0.973 121.580 120.500 0.177 0.000 2.670 21 R HA 0.749 5.089 4.340 0.000 0.000 0.289 21 R C -1.655 174.875 176.300 0.383 0.000 0.965 21 R CA -0.341 55.908 56.100 0.248 0.000 0.899 21 R CB 1.647 32.005 30.300 0.096 0.000 1.173 21 R HN 0.714 nan 8.270 nan 0.000 0.456 22 c N 4.453 123.296 118.600 0.405 0.000 2.381 22 c HA 0.581 5.151 4.570 0.000 0.000 0.328 22 c C -1.344 172.892 174.090 0.244 0.000 1.190 22 c CA -0.758 55.721 56.329 0.252 0.000 1.369 22 c CB -0.056 42.484 42.510 0.050 0.000 2.029 22 c HN 1.042 nan 8.230 nan 0.000 0.448 23 N N 4.861 123.647 118.700 0.143 0.000 2.421 23 N HA 0.762 5.502 4.740 0.000 0.000 0.285 23 N C -0.892 174.669 175.510 0.085 0.000 1.027 23 N CA -0.451 52.620 53.050 0.035 0.000 0.918 23 N CB 1.120 39.596 38.487 -0.017 0.000 1.152 23 N HN 0.630 nan 8.380 nan 0.000 0.485 24 F N -1.153 118.822 119.950 0.042 0.000 2.603 24 F HA 0.699 5.226 4.527 0.000 0.000 0.317 24 F C 0.308 176.118 175.800 0.015 0.000 1.066 24 F CA -1.399 56.608 58.000 0.010 0.000 0.941 24 F CB 0.704 39.692 39.000 -0.021 0.000 1.291 24 F HN 0.393 nan 8.300 nan 0.000 0.472 25 S N -0.365 115.481 115.700 0.244 0.000 2.634 25 S HA 0.179 4.649 4.470 0.000 0.000 0.261 25 S C 0.375 175.108 174.600 0.222 0.000 1.271 25 S CA 0.030 58.319 58.200 0.150 0.000 0.985 25 S CB 0.747 64.007 63.200 0.100 0.000 0.968 25 S HN 0.781 nan 8.310 nan 0.000 0.568 26 D N -0.552 119.924 120.400 0.127 0.000 2.336 26 D HA 0.004 4.645 4.640 0.000 0.000 0.229 26 D C 1.210 177.568 176.300 0.097 0.000 1.061 26 D CA 0.458 54.532 54.000 0.124 0.000 0.875 26 D CB -0.590 40.252 40.800 0.069 0.000 0.904 26 D HN 0.488 nan 8.370 nan 0.000 0.525 27 S N -0.740 115.012 115.700 0.087 0.000 2.557 27 S HA 0.287 4.758 4.470 0.000 0.000 0.223 27 S C 0.665 175.285 174.600 0.034 0.000 0.969 27 S CA -0.188 58.043 58.200 0.052 0.000 0.927 27 S CB -0.298 62.926 63.200 0.039 0.000 0.806 27 S HN 0.268 nan 8.310 nan 0.000 0.489 28 V N -0.019 119.921 119.914 0.043 0.000 3.074 28 V HA 0.944 5.064 4.120 0.000 0.000 0.314 28 V C -1.107 174.894 176.094 -0.155 0.000 1.117 28 V CA -0.918 61.349 62.300 -0.055 0.000 1.014 28 V CB 1.628 33.396 31.823 -0.092 0.000 1.057 28 V HN 0.543 nan 8.190 nan 0.000 0.438 29 N N -0.284 118.274 118.700 -0.236 0.000 3.308 29 N HA 0.401 5.141 4.740 0.000 0.000 0.276 29 N C -0.683 174.678 175.510 -0.247 0.000 1.533 29 N CA -0.438 52.456 53.050 -0.260 0.000 0.878 29 N CB 0.516 38.941 38.487 -0.104 0.000 1.566 29 N HN 0.825 nan 8.380 nan 0.000 0.546 30 N N -0.898 117.688 118.700 -0.191 0.000 2.738 30 N HA -0.186 4.554 4.740 0.000 0.000 0.249 30 N C -1.149 174.262 175.510 -0.165 0.000 1.047 30 N CA 0.274 53.271 53.050 -0.088 0.000 0.707 30 N CB -0.833 37.724 38.487 0.117 0.000 0.937 30 N HN 0.581 nan 8.380 nan 0.000 0.545 31 L N 0.773 121.793 121.223 -0.338 0.000 2.461 31 L HA 0.075 4.415 4.340 0.000 0.000 0.272 31 L C 0.556 177.285 176.870 -0.236 0.000 1.197 31 L CA 0.733 55.364 54.840 -0.348 0.000 0.836 31 L CB 0.582 42.384 42.059 -0.428 0.000 1.105 31 L HN 0.156 nan 8.230 nan 0.000 0.477 32 Q N 2.553 122.224 119.800 -0.215 0.000 2.421 32 Q HA 0.358 4.698 4.340 0.000 0.000 0.280 32 Q C -1.935 173.939 176.000 -0.211 0.000 1.085 32 Q CA -0.660 55.075 55.803 -0.113 0.000 0.807 32 Q CB 2.230 30.931 28.738 -0.061 0.000 1.405 32 Q HN 0.560 nan 8.270 nan 0.000 0.419 33 W N 1.135 122.410 121.300 -0.042 0.000 2.666 33 W HA 0.628 5.288 4.660 0.000 0.000 0.334 33 W C -0.903 175.559 176.519 -0.095 0.000 1.051 33 W CA -0.249 57.161 57.345 0.109 0.000 1.224 33 W CB 1.130 30.739 29.460 0.249 0.000 1.405 33 W HN 0.433 nan 8.180 nan 0.000 0.513 34 F N 1.008 121.285 119.950 0.544 0.000 2.576 34 F HA 0.287 4.814 4.527 0.000 0.000 0.313 34 F C -0.258 175.778 175.800 0.393 0.000 1.078 34 F CA -1.174 57.085 58.000 0.431 0.000 0.921 34 F CB 1.868 41.126 39.000 0.430 0.000 1.232 34 F HN 0.222 nan 8.300 nan 0.000 0.459 35 H N 1.849 121.087 119.070 0.280 0.000 2.476 35 H HA 0.341 4.897 4.556 0.000 0.000 0.328 35 H C -1.074 174.292 175.328 0.063 0.000 1.073 35 H CA -0.541 55.439 56.048 -0.114 0.000 1.229 35 H CB 1.421 31.041 29.762 -0.236 0.000 1.432 35 H HN 0.616 nan 8.280 nan 0.000 0.477 36 Q N 4.456 124.035 119.800 -0.368 0.000 2.347 36 Q HA 0.215 4.555 4.340 0.000 0.000 0.262 36 Q C -0.644 175.025 176.000 -0.552 0.000 0.980 36 Q CA -1.182 54.457 55.803 -0.273 0.000 0.867 36 Q CB 0.512 29.293 28.738 0.073 0.000 1.242 36 Q HN 0.873 nan 8.270 nan 0.000 0.453 37 N N 3.630 122.088 118.700 -0.403 0.000 2.424 37 N HA 0.202 4.942 4.740 0.000 0.000 0.257 37 N C -2.231 173.259 175.510 -0.033 0.000 1.250 37 N CA -1.496 51.463 53.050 -0.152 0.000 0.946 37 N CB 0.147 38.739 38.487 0.174 0.000 1.175 37 N HN 0.301 nan 8.380 nan 0.000 0.477 38 P HA -0.116 nan 4.420 nan 0.000 0.222 38 P C 0.261 177.194 177.300 -0.612 0.000 1.142 38 P CA 1.315 64.114 63.100 -0.502 0.000 0.788 38 P CB 0.002 31.095 31.700 -1.012 0.000 0.767 39 W N -1.705 119.584 121.300 -0.018 0.000 3.290 39 W HA 0.328 4.988 4.660 0.000 0.000 0.287 39 W C 1.201 177.703 176.519 -0.029 0.000 1.288 39 W CA 0.728 58.064 57.345 -0.016 0.000 1.725 39 W CB -0.400 29.055 29.460 -0.009 0.000 1.103 39 W HN 0.136 nan 8.180 nan 0.000 0.670 40 G N 1.205 110.047 108.800 0.071 0.000 2.175 40 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 40 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 40 G C 0.185 175.094 174.900 0.014 0.000 0.982 40 G CA 0.125 45.235 45.100 0.015 0.000 0.641 40 G HN 0.236 nan 8.290 nan 0.000 0.527 41 Q N 0.461 120.295 119.800 0.056 0.000 2.293 41 Q HA 0.659 4.999 4.340 0.000 0.000 0.263 41 Q C 0.131 176.138 176.000 0.012 0.000 1.002 41 Q CA -0.311 55.514 55.803 0.037 0.000 0.910 41 Q CB 0.600 29.377 28.738 0.066 0.000 1.185 41 Q HN 0.343 nan 8.270 nan 0.000 0.401 42 L N 5.183 126.414 121.223 0.012 0.000 2.305 42 L HA 0.439 4.779 4.340 0.000 0.000 0.281 42 L C -0.538 176.447 176.870 0.193 0.000 1.085 42 L CA 0.005 54.890 54.840 0.075 0.000 0.813 42 L CB 0.932 42.966 42.059 -0.042 0.000 1.157 42 L HN 0.652 nan 8.230 nan 0.000 0.436 43 I N 3.279 124.029 120.570 0.300 0.000 2.582 43 I HA 0.217 4.387 4.170 0.000 0.000 0.292 43 I C -0.116 176.216 176.117 0.358 0.000 1.066 43 I CA -0.648 60.822 61.300 0.283 0.000 1.053 43 I CB 1.829 39.937 38.000 0.180 0.000 1.241 43 I HN 0.618 nan 8.210 nan 0.000 0.421 44 N N 5.304 124.123 118.700 0.199 0.000 2.492 44 N HA 0.146 4.886 4.740 0.000 0.000 0.262 44 N C 0.314 175.733 175.510 -0.153 0.000 1.202 44 N CA 0.081 52.987 53.050 -0.240 0.000 0.926 44 N CB 1.267 39.619 38.487 -0.225 0.000 1.078 44 N HN 0.537 nan 8.380 nan 0.000 0.454 45 L N 2.846 123.965 121.223 -0.172 0.000 2.269 45 L HA 0.301 4.641 4.340 0.000 0.000 0.200 45 L C -0.186 176.340 176.870 -0.574 0.000 1.069 45 L CA 0.527 55.222 54.840 -0.242 0.000 0.804 45 L CB 0.031 42.124 42.059 0.057 0.000 0.987 45 L HN 0.421 nan 8.230 nan 0.000 0.468 46 F N -2.198 117.771 119.950 0.031 0.000 2.608 46 F HA 0.298 4.825 4.527 0.000 0.000 0.309 46 F C -0.719 175.115 175.800 0.057 0.000 1.103 46 F CA -0.991 57.047 58.000 0.063 0.000 0.954 46 F CB 1.358 40.417 39.000 0.099 0.000 1.267 46 F HN -0.246 nan 8.300 nan 0.000 0.444 47 Y N 4.295 124.680 120.300 0.140 0.000 2.365 47 Y HA 0.623 5.173 4.550 0.000 0.000 0.340 47 Y C -0.702 175.274 175.900 0.127 0.000 1.016 47 Y CA -0.881 57.265 58.100 0.078 0.000 1.196 47 Y CB 0.911 39.388 38.460 0.028 0.000 1.167 47 Y HN 0.495 nan 8.280 nan 0.000 0.509 48 I N 10.697 131.030 120.570 -0.394 0.000 2.917 48 I HA 0.369 4.539 4.170 0.000 0.000 0.292 48 I C -2.146 173.743 176.117 -0.379 0.000 1.510 48 I CA -2.326 58.802 61.300 -0.287 0.000 0.858 48 I CB 1.071 39.037 38.000 -0.056 0.000 1.862 48 I HN 0.432 nan 8.210 nan 0.000 0.615 49 P HA -0.012 nan 4.420 nan 0.000 0.218 49 P C -0.310 176.878 177.300 -0.187 0.000 1.149 49 P CA 1.128 64.005 63.100 -0.372 0.000 0.817 49 P CB 0.102 31.599 31.700 -0.339 0.000 0.785 50 S N -3.706 111.903 115.700 -0.152 0.000 2.678 50 S HA 0.541 5.012 4.470 0.000 0.000 0.290 50 S C -0.198 174.354 174.600 -0.079 0.000 1.047 50 S CA -0.231 57.915 58.200 -0.090 0.000 0.851 50 S CB 1.049 64.214 63.200 -0.059 0.000 1.058 50 S HN 0.545 nan 8.310 nan 0.000 0.451 51 G N 0.960 109.719 108.800 -0.068 0.000 2.512 51 G HA2 0.271 4.231 3.960 0.000 0.000 0.210 51 G HA3 0.271 4.231 3.960 0.000 0.000 0.210 51 G C -0.588 174.272 174.900 -0.067 0.000 1.295 51 G CA -0.216 44.852 45.100 -0.053 0.000 0.934 51 G HN 1.791 nan 8.290 nan 0.000 0.554 52 T N 1.049 115.569 114.554 -0.057 0.000 2.916 52 T HA 0.680 5.030 4.350 0.000 0.000 0.298 52 T C -0.351 174.300 174.700 -0.083 0.000 1.031 52 T CA -0.644 61.410 62.100 -0.077 0.000 0.993 52 T CB 2.039 70.890 68.868 -0.028 0.000 1.045 52 T HN 0.685 nan 8.240 nan 0.000 0.454 53 K N 1.809 122.102 120.400 -0.178 0.000 2.395 53 K HA 0.681 5.001 4.320 0.000 0.000 0.247 53 K C -1.047 175.512 176.600 -0.069 0.000 0.973 53 K CA -1.039 55.197 56.287 -0.085 0.000 0.828 53 K CB 2.041 34.551 32.500 0.017 0.000 1.272 53 K HN 0.343 nan 8.250 nan 0.000 0.439 54 Q N 0.962 120.870 119.800 0.180 0.000 2.375 54 Q HA 0.403 4.743 4.340 0.000 0.000 0.271 54 Q C -1.364 174.855 176.000 0.366 0.000 1.074 54 Q CA -0.759 55.186 55.803 0.237 0.000 0.808 54 Q CB 1.767 30.573 28.738 0.113 0.000 1.327 54 Q HN 0.363 nan 8.270 nan 0.000 0.441 55 N N 1.024 119.936 118.700 0.354 0.000 2.653 55 N HA 0.446 5.186 4.740 0.000 0.000 0.261 55 N C 0.081 175.642 175.510 0.085 0.000 1.216 55 N CA 0.821 53.955 53.050 0.140 0.000 0.784 55 N CB 0.795 39.219 38.487 -0.106 0.000 1.327 55 N HN 0.686 nan 8.380 nan 0.000 0.539 56 G N 3.075 111.913 108.800 0.063 0.000 2.660 56 G HA2 -0.385 3.575 3.960 0.000 0.000 0.321 56 G HA3 -0.385 3.575 3.960 0.000 0.000 0.321 56 G C 0.912 175.846 174.900 0.057 0.000 1.246 56 G CA 0.537 45.664 45.100 0.045 0.000 1.000 56 G HN 0.616 nan 8.290 nan 0.000 0.550 57 R N -0.406 120.121 120.500 0.046 0.000 2.276 57 R HA 0.222 4.562 4.340 0.000 0.000 0.203 57 R C 0.489 176.827 176.300 0.064 0.000 1.017 57 R CA 0.169 56.293 56.100 0.040 0.000 1.010 57 R CB -0.178 30.136 30.300 0.022 0.000 0.900 57 R HN 0.262 nan 8.270 nan 0.000 0.469 58 L N 0.472 121.764 121.223 0.116 0.000 2.325 58 L HA 0.218 4.558 4.340 0.000 0.000 0.279 58 L C 0.086 177.141 176.870 0.309 0.000 1.054 58 L CA 0.130 55.089 54.840 0.197 0.000 0.804 58 L CB 1.870 44.068 42.059 0.231 0.000 1.200 58 L HN -0.027 nan 8.230 nan 0.000 0.436 59 S N 1.267 117.081 115.700 0.191 0.000 2.618 59 S HA 0.990 5.460 4.470 0.000 0.000 0.277 59 S C -1.073 173.291 174.600 -0.393 0.000 1.138 59 S CA -0.634 57.553 58.200 -0.022 0.000 0.844 59 S CB 2.017 65.267 63.200 0.084 0.000 1.127 59 S HN 0.839 nan 8.310 nan 0.000 0.474 60 A N 0.974 123.362 122.820 -0.721 0.000 2.488 60 A HA 0.813 5.133 4.320 0.000 0.000 0.298 60 A C -0.688 176.656 177.584 -0.399 0.000 1.044 60 A CA -0.753 50.830 52.037 -0.756 0.000 0.693 60 A CB 1.530 19.853 19.000 -1.127 0.000 1.272 60 A HN 0.860 nan 8.150 nan 0.000 0.402 61 T N 1.692 116.080 114.554 -0.277 0.000 2.824 61 T HA 0.665 5.015 4.350 0.000 0.000 0.282 61 T C -0.507 174.133 174.700 -0.099 0.000 0.993 61 T CA -0.374 61.653 62.100 -0.122 0.000 0.967 61 T CB 1.613 70.481 68.868 -0.001 0.000 0.960 61 T HN 0.551 nan 8.240 nan 0.000 0.441 62 T N 2.483 116.976 114.554 -0.102 0.000 2.815 62 T HA 0.419 4.769 4.350 0.000 0.000 0.289 62 T C -0.045 174.551 174.700 -0.172 0.000 1.000 62 T CA -0.551 61.489 62.100 -0.101 0.000 0.958 62 T CB 0.881 69.728 68.868 -0.036 0.000 0.944 62 T HN 0.420 nan 8.240 nan 0.000 0.442 63 V N 3.305 122.998 119.914 -0.368 0.000 2.247 63 V HA 0.359 4.479 4.120 0.000 0.000 0.262 63 V C 1.404 177.367 176.094 -0.219 0.000 1.096 63 V CA -0.531 61.555 62.300 -0.357 0.000 0.895 63 V CB -0.005 31.447 31.823 -0.619 0.000 1.141 63 V HN 1.081 nan 8.190 nan 0.000 0.478 64 A N 2.899 125.699 122.820 -0.033 0.000 2.067 64 A HA -0.091 4.229 4.320 0.000 0.000 0.219 64 A C 2.216 179.830 177.584 0.051 0.000 1.158 64 A CA 2.060 54.174 52.037 0.128 0.000 0.661 64 A CB -0.368 18.701 19.000 0.115 0.000 0.801 64 A HN 0.602 nan 8.150 nan 0.000 0.452 65 T N -0.756 113.792 114.554 -0.011 0.000 2.833 65 T HA -0.111 4.239 4.350 0.000 0.000 0.269 65 T C 1.631 176.316 174.700 -0.024 0.000 1.054 65 T CA 1.690 63.784 62.100 -0.009 0.000 1.135 65 T CB -0.068 68.795 68.868 -0.009 0.000 0.869 65 T HN 0.726 nan 8.240 nan 0.000 0.466 66 E N 0.165 120.332 120.200 -0.055 0.000 2.481 66 E HA 0.144 4.494 4.350 0.000 0.000 0.198 66 E C 0.072 176.633 176.600 -0.065 0.000 1.027 66 E CA -0.205 56.203 56.400 0.012 0.000 0.900 66 E CB 0.059 29.868 29.700 0.180 0.000 0.993 66 E HN 0.208 nan 8.360 nan 0.000 0.482 67 R N -0.418 119.906 120.500 -0.292 0.000 3.416 67 R HA -0.241 4.099 4.340 0.000 0.000 0.263 67 R C -1.090 174.557 176.300 -1.088 0.000 1.053 67 R CA 1.135 56.686 56.100 -0.916 0.000 0.705 67 R CB -2.622 27.302 30.300 -0.627 0.000 1.124 67 R HN 0.383 nan 8.270 nan 0.000 0.444 68 Y N -4.124 115.806 120.300 -0.617 0.000 2.677 68 Y HA 0.820 5.370 4.550 0.000 0.000 0.334 68 Y C -0.553 175.426 175.900 0.131 0.000 1.154 68 Y CA -1.033 56.910 58.100 -0.262 0.000 1.070 68 Y CB 1.835 40.214 38.460 -0.135 0.000 1.294 68 Y HN -0.036 nan 8.280 nan 0.000 0.475 69 S N 1.157 117.089 115.700 0.387 0.000 2.541 69 S HA 0.772 5.242 4.470 0.000 0.000 0.271 69 S C -2.102 172.776 174.600 0.462 0.000 1.133 69 S CA -0.742 57.662 58.200 0.340 0.000 0.876 69 S CB 1.021 64.485 63.200 0.439 0.000 1.105 69 S HN 0.775 nan 8.310 nan 0.000 0.470 70 L N 3.521 124.844 121.223 0.168 0.000 2.385 70 L HA 0.648 4.988 4.340 0.000 0.000 0.273 70 L C -1.197 175.242 176.870 -0.717 0.000 0.990 70 L CA -0.915 53.807 54.840 -0.197 0.000 0.821 70 L CB 1.881 43.736 42.059 -0.340 0.000 1.279 70 L HN 0.588 nan 8.230 nan 0.000 0.412 71 L N 3.394 124.002 121.223 -1.024 0.000 2.296 71 L HA 0.479 4.819 4.340 0.000 0.000 0.286 71 L C -1.283 175.093 176.870 -0.823 0.000 1.023 71 L CA 0.090 54.208 54.840 -1.204 0.000 0.812 71 L CB 0.995 42.014 42.059 -1.732 0.000 1.223 71 L HN 0.283 nan 8.230 nan 0.000 0.421 72 Y N 5.708 125.799 120.300 -0.348 0.000 2.331 72 Y HA 0.554 5.104 4.550 0.000 0.000 0.338 72 Y C -0.263 175.526 175.900 -0.184 0.000 0.976 72 Y CA -0.757 57.207 58.100 -0.227 0.000 1.137 72 Y CB 1.178 39.538 38.460 -0.166 0.000 1.172 72 Y HN 0.395 nan 8.280 nan 0.000 0.478 73 I N 2.867 123.413 120.570 -0.041 0.000 2.339 73 I HA 0.273 4.443 4.170 0.000 0.000 0.290 73 I C -0.166 175.939 176.117 -0.021 0.000 0.994 73 I CA -0.031 61.238 61.300 -0.051 0.000 1.191 73 I CB 1.312 39.229 38.000 -0.138 0.000 1.343 73 I HN 0.523 nan 8.210 nan 0.000 0.458 74 S N 3.282 118.979 115.700 -0.004 0.000 2.578 74 S HA 0.243 4.713 4.470 0.000 0.000 0.283 74 S C 0.398 174.989 174.600 -0.014 0.000 1.195 74 S CA -0.534 57.657 58.200 -0.015 0.000 1.050 74 S CB 1.371 64.560 63.200 -0.018 0.000 1.012 74 S HN 0.698 nan 8.310 nan 0.000 0.511 75 S N 2.409 118.098 115.700 -0.018 0.000 3.231 75 S HA -0.155 4.315 4.470 0.000 0.000 0.334 75 S C 0.213 174.806 174.600 -0.011 0.000 0.910 75 S CA -0.085 58.107 58.200 -0.014 0.000 1.342 75 S CB -1.131 62.063 63.200 -0.011 0.000 0.950 75 S HN 0.734 nan 8.310 nan 0.000 0.526 76 S N 3.189 118.880 115.700 -0.016 0.000 2.563 76 S HA 0.079 4.549 4.470 0.000 0.000 0.294 76 S C 0.461 175.060 174.600 -0.003 0.000 1.279 76 S CA 0.003 58.195 58.200 -0.013 0.000 1.069 76 S CB 0.569 63.756 63.200 -0.021 0.000 0.828 76 S HN 0.680 nan 8.310 nan 0.000 0.497 77 Q N 0.811 120.615 119.800 0.006 0.000 2.257 77 Q HA 0.289 4.629 4.340 0.000 0.000 0.262 77 Q C 1.594 177.610 176.000 0.028 0.000 0.997 77 Q CA -0.568 55.243 55.803 0.013 0.000 0.873 77 Q CB 0.988 29.736 28.738 0.016 0.000 1.312 77 Q HN 0.828 nan 8.270 nan 0.000 0.450 78 T N -3.074 111.496 114.554 0.027 0.000 2.822 78 T HA -0.225 4.125 4.350 0.000 0.000 0.270 78 T C 1.709 176.456 174.700 0.079 0.000 1.064 78 T CA 2.013 64.139 62.100 0.043 0.000 1.131 78 T CB -0.640 68.244 68.868 0.028 0.000 0.858 78 T HN 0.824 nan 8.240 nan 0.000 0.483 79 T N -0.684 113.917 114.554 0.078 0.000 3.085 79 T HA 0.002 4.352 4.350 0.000 0.000 0.263 79 T C 1.304 176.071 174.700 0.112 0.000 1.127 79 T CA 0.695 62.862 62.100 0.112 0.000 1.103 79 T CB -0.309 68.610 68.868 0.085 0.000 0.921 79 T HN 0.280 nan 8.240 nan 0.000 0.510 80 D N 1.926 122.371 120.400 0.074 0.000 2.348 80 D HA 0.069 4.710 4.640 0.000 0.000 0.216 80 D C 0.572 176.973 176.300 0.169 0.000 0.970 80 D CA 0.262 54.297 54.000 0.058 0.000 0.889 80 D CB -0.191 40.638 40.800 0.049 0.000 0.912 80 D HN 0.387 nan 8.370 nan 0.000 0.524 81 S N 0.028 115.844 115.700 0.194 0.000 2.560 81 S HA 0.467 4.937 4.470 0.000 0.000 0.284 81 S C 0.848 175.659 174.600 0.352 0.000 1.327 81 S CA 0.255 58.597 58.200 0.237 0.000 1.055 81 S CB 1.426 64.717 63.200 0.152 0.000 0.868 81 S HN 0.448 nan 8.310 nan 0.000 0.506 82 G N 0.767 109.755 108.800 0.313 0.000 2.350 82 G HA2 0.306 4.266 3.960 0.000 0.000 0.276 82 G HA3 0.306 4.266 3.960 0.000 0.000 0.276 82 G C -1.749 173.230 174.900 0.131 0.000 1.313 82 G CA -0.724 44.501 45.100 0.208 0.000 0.903 82 G HN 0.722 nan 8.290 nan 0.000 0.490 83 V N 0.327 120.214 119.914 -0.045 0.000 2.513 83 V HA 0.640 4.760 4.120 0.000 0.000 0.299 83 V C -1.111 174.855 176.094 -0.213 0.000 1.035 83 V CA -0.612 61.624 62.300 -0.106 0.000 0.889 83 V CB 1.439 33.122 31.823 -0.233 0.000 0.988 83 V HN 0.600 nan 8.190 nan 0.000 0.440 84 Y N 3.724 123.995 120.300 -0.048 0.000 2.331 84 Y HA 0.650 5.200 4.550 0.000 0.000 0.338 84 Y C -0.348 175.578 175.900 0.043 0.000 0.976 84 Y CA -0.358 57.853 58.100 0.184 0.000 1.137 84 Y CB 1.424 40.058 38.460 0.290 0.000 1.172 84 Y HN 0.498 nan 8.280 nan 0.000 0.478 85 F N 2.338 122.608 119.950 0.533 0.000 2.492 85 F HA 0.592 5.119 4.527 0.000 0.000 0.327 85 F C 0.159 176.076 175.800 0.196 0.000 1.079 85 F CA -1.196 57.043 58.000 0.398 0.000 0.967 85 F CB 1.123 40.423 39.000 0.500 0.000 1.169 85 F HN 0.495 nan 8.300 nan 0.000 0.472 86 c N 0.998 119.558 118.600 -0.067 0.000 2.358 86 c HA 1.004 5.575 4.570 0.000 0.000 0.354 86 c C -0.212 173.666 174.090 -0.354 0.000 1.183 86 c CA -0.731 55.252 56.329 -0.576 0.000 2.150 86 c CB 0.490 42.302 42.510 -1.165 0.000 2.361 86 c HN 1.086 nan 8.230 nan 0.000 0.535 87 A N 1.051 123.588 122.820 -0.471 0.000 2.572 87 A HA 1.015 5.335 4.320 0.000 0.000 0.295 87 A C -0.633 176.715 177.584 -0.394 0.000 1.072 87 A CA 0.095 51.749 52.037 -0.639 0.000 0.691 87 A CB 1.328 19.605 19.000 -1.206 0.000 1.291 87 A HN 2.561 nan 8.150 nan 0.000 0.404 88 A N 0.478 123.105 122.820 -0.322 0.000 2.572 88 A HA 0.709 5.029 4.320 0.000 0.000 0.295 88 A C -1.810 175.676 177.584 -0.163 0.000 1.072 88 A CA -0.501 51.382 52.037 -0.255 0.000 0.691 88 A CB 0.933 19.738 19.000 -0.325 0.000 1.291 88 A HN 1.003 nan 8.150 nan 0.000 0.404 89 L N 1.692 122.844 121.223 -0.118 0.000 2.290 89 L HA 0.396 4.737 4.340 0.000 0.000 0.284 89 L C 0.152 176.987 176.870 -0.058 0.000 1.078 89 L CA 0.050 54.852 54.840 -0.063 0.000 0.815 89 L CB 0.615 42.656 42.059 -0.031 0.000 1.162 89 L HN 0.581 nan 8.230 nan 0.000 0.435 90 I N 3.567 124.116 120.570 -0.036 0.000 2.618 90 I HA -0.012 4.158 4.170 0.000 0.000 0.284 90 I C 0.955 177.064 176.117 -0.014 0.000 1.146 90 I CA 0.126 61.414 61.300 -0.020 0.000 1.425 90 I CB 0.255 38.251 38.000 -0.007 0.000 1.383 90 I HN 0.586 nan 8.210 nan 0.000 0.562 91 Q N 4.500 124.294 119.800 -0.009 0.000 2.386 91 Q HA 0.054 4.394 4.340 0.000 0.000 0.282 91 Q C 1.182 177.183 176.000 0.001 0.000 1.050 91 Q CA 1.257 57.058 55.803 -0.003 0.000 0.918 91 Q CB 0.718 29.459 28.738 0.004 0.000 1.266 91 Q HN 0.978 nan 8.270 nan 0.000 0.423 92 G N 2.449 111.250 108.800 0.002 0.000 4.754 92 G HA2 -0.396 3.564 3.960 0.000 0.000 0.222 92 G HA3 -0.396 3.564 3.960 0.000 0.000 0.222 92 G C 0.200 175.101 174.900 0.001 0.000 1.377 92 G CA 0.326 45.427 45.100 0.003 0.000 0.942 92 G HN 1.082 nan 8.290 nan 0.000 0.671 93 A N 0.494 123.315 122.820 0.001 0.000 2.483 93 A HA 0.535 4.855 4.320 0.000 0.000 0.238 93 A C 0.934 178.516 177.584 -0.002 0.000 1.070 93 A CA 0.996 53.033 52.037 -0.000 0.000 0.770 93 A CB 0.236 19.236 19.000 0.000 0.000 1.008 93 A HN 0.513 nan 8.150 nan 0.000 0.497 94 Q N 0.972 120.772 119.800 -0.001 0.000 2.286 94 Q HA 0.102 4.442 4.340 0.000 0.000 0.281 94 Q C -0.641 175.359 176.000 0.001 0.000 0.897 94 Q CA 0.248 56.050 55.803 -0.001 0.000 1.023 94 Q CB 0.110 28.848 28.738 -0.001 0.000 1.151 94 Q HN 0.593 nan 8.270 nan 0.000 0.445 95 K N 1.293 121.692 120.400 -0.001 0.000 2.310 95 K HA 0.192 4.513 4.320 0.000 0.000 0.290 95 K C -0.346 176.253 176.600 -0.002 0.000 1.077 95 K CA -0.431 55.858 56.287 0.003 0.000 0.922 95 K CB 0.730 33.231 32.500 0.003 0.000 1.057 95 K HN 0.044 nan 8.250 nan 0.000 0.479 96 L N 5.002 126.231 121.223 0.010 0.000 2.261 96 L HA 0.258 4.599 4.340 0.000 0.000 0.289 96 L C -0.968 175.923 176.870 0.034 0.000 1.059 96 L CA -0.320 54.519 54.840 -0.002 0.000 0.816 96 L CB 1.070 43.142 42.059 0.020 0.000 1.191 96 L HN 0.267 nan 8.230 nan 0.000 0.431 97 V N 5.748 125.643 119.914 -0.032 0.000 2.680 97 V HA 0.511 4.631 4.120 0.000 0.000 0.309 97 V C -0.582 175.461 176.094 -0.086 0.000 1.052 97 V CA -0.431 61.884 62.300 0.026 0.000 0.908 97 V CB 1.874 33.700 31.823 0.005 0.000 1.001 97 V HN 0.533 nan 8.190 nan 0.000 0.431 98 F N 1.726 121.632 119.950 -0.074 0.000 2.507 98 F HA 0.741 5.268 4.527 0.000 0.000 0.327 98 F C 0.980 176.788 175.800 0.013 0.000 1.068 98 F CA -0.279 57.681 58.000 -0.067 0.000 0.965 98 F CB 1.750 40.618 39.000 -0.219 0.000 1.192 98 F HN 0.590 nan 8.300 nan 0.000 0.476 99 G N 0.751 109.689 108.800 0.230 0.000 2.653 99 G HA2 0.137 4.097 3.960 0.000 0.000 0.265 99 G HA3 0.137 4.097 3.960 0.000 0.000 0.265 99 G C 0.342 175.484 174.900 0.403 0.000 1.237 99 G CA -0.383 44.868 45.100 0.252 0.000 0.946 99 G HN 0.568 nan 8.290 nan 0.000 0.522 100 Q N -0.234 119.742 119.800 0.293 0.000 2.488 100 Q HA 0.144 4.484 4.340 0.000 0.000 0.211 100 Q C 1.345 177.532 176.000 0.313 0.000 0.967 100 Q CA 0.874 56.858 55.803 0.301 0.000 0.926 100 Q CB -0.144 28.693 28.738 0.166 0.000 0.992 100 Q HN 1.151 nan 8.270 nan 0.000 0.506 101 G N 0.521 109.424 108.800 0.172 0.000 2.712 101 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 101 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 101 G C -0.708 174.136 174.900 -0.094 0.000 1.321 101 G CA -0.399 44.493 45.100 -0.346 0.000 0.813 101 G HN 0.076 nan 8.290 nan 0.000 0.599 102 T N 2.305 116.827 114.554 -0.053 0.000 2.786 102 T HA 0.560 4.910 4.350 0.000 0.000 0.283 102 T C 0.609 175.348 174.700 0.065 0.000 0.992 102 T CA -0.687 61.444 62.100 0.052 0.000 0.954 102 T CB 0.983 69.930 68.868 0.133 0.000 0.934 102 T HN 0.667 nan 8.240 nan 0.000 0.440 103 R N 2.157 122.686 120.500 0.049 0.000 2.401 103 R HA 0.392 4.732 4.340 0.000 0.000 0.299 103 R C -0.654 175.717 176.300 0.118 0.000 1.064 103 R CA -0.705 55.441 56.100 0.077 0.000 1.000 103 R CB 0.396 30.724 30.300 0.047 0.000 0.973 103 R HN 0.300 nan 8.270 nan 0.000 0.438 104 L N 2.422 123.759 121.223 0.189 0.000 2.325 104 L HA 0.353 4.693 4.340 0.000 0.000 0.281 104 L C -0.808 176.146 176.870 0.140 0.000 1.004 104 L CA 0.117 55.056 54.840 0.164 0.000 0.823 104 L CB 2.177 44.378 42.059 0.237 0.000 1.236 104 L HN 0.493 nan 8.230 nan 0.000 0.415 105 T N 6.483 121.089 114.554 0.086 0.000 2.786 105 T HA 0.576 4.926 4.350 0.000 0.000 0.283 105 T C -0.384 174.349 174.700 0.055 0.000 0.992 105 T CA -0.279 61.865 62.100 0.074 0.000 0.954 105 T CB 0.893 69.796 68.868 0.058 0.000 0.934 105 T HN 0.304 nan 8.240 nan 0.000 0.440 106 I N 4.088 124.692 120.570 0.057 0.000 2.330 106 I HA 0.363 4.533 4.170 0.000 0.000 0.289 106 I C 0.043 176.174 176.117 0.023 0.000 1.001 106 I CA -0.844 60.477 61.300 0.034 0.000 1.193 106 I CB 1.105 39.125 38.000 0.033 0.000 1.345 106 I HN 0.478 nan 8.210 nan 0.000 0.461 107 N N 8.216 126.923 118.700 0.012 0.000 2.509 107 N HA 0.454 5.194 4.740 0.000 0.000 0.287 107 N C -2.455 173.041 175.510 -0.023 0.000 1.121 107 N CA -1.470 51.578 53.050 -0.002 0.000 0.977 107 N CB 1.371 39.862 38.487 0.006 0.000 1.167 107 N HN 0.302 nan 8.380 nan 0.000 0.476 108 P HA 0.178 nan 4.420 nan 0.000 0.278 108 P C -0.960 176.296 177.300 -0.073 0.000 1.238 108 P CA -0.342 62.714 63.100 -0.073 0.000 0.794 108 P CB 0.766 32.393 31.700 -0.121 0.000 0.955 109 N N 2.206 120.868 118.700 -0.063 0.000 2.405 109 N HA 0.146 4.886 4.740 0.000 0.000 0.260 109 N C -0.081 175.379 175.510 -0.084 0.000 1.152 109 N CA -0.531 52.486 53.050 -0.055 0.000 0.948 109 N CB 0.093 38.558 38.487 -0.036 0.000 1.111 109 N HN 0.295 nan 8.380 nan 0.000 0.485 110 I N 3.321 123.834 120.570 -0.094 0.000 2.329 110 I HA -0.018 4.152 4.170 0.000 0.000 0.295 110 I C 1.587 177.667 176.117 -0.062 0.000 1.109 110 I CA 0.187 61.413 61.300 -0.124 0.000 1.297 110 I CB 0.678 38.592 38.000 -0.144 0.000 1.433 110 I HN 0.588 nan 8.210 nan 0.000 0.509 111 Q N 3.888 123.659 119.800 -0.049 0.000 2.133 111 Q HA -0.154 4.187 4.340 0.000 0.000 0.208 111 Q C 0.322 176.331 176.000 0.015 0.000 0.991 111 Q CA 1.579 57.380 55.803 -0.004 0.000 0.867 111 Q CB 0.124 28.876 28.738 0.023 0.000 0.911 111 Q HN 0.565 nan 8.270 nan 0.000 0.417 112 N N 0.091 118.808 118.700 0.029 0.000 2.725 112 N HA 0.225 4.966 4.740 0.000 0.000 0.248 112 N C -2.676 172.861 175.510 0.044 0.000 1.402 112 N CA -0.932 52.145 53.050 0.044 0.000 0.766 112 N CB 1.592 40.118 38.487 0.066 0.000 1.223 112 N HN -0.029 nan 8.380 nan 0.000 0.515 113 P HA 0.083 nan 4.420 nan 0.000 0.266 113 P C -0.173 177.154 177.300 0.045 0.000 1.193 113 P CA 0.398 63.513 63.100 0.026 0.000 0.770 113 P CB 0.794 32.516 31.700 0.037 0.000 0.836 114 D N 1.327 121.760 120.400 0.054 0.000 3.256 114 D HA 0.142 4.782 4.640 0.000 0.000 0.332 114 D C -2.560 173.792 176.300 0.088 0.000 1.327 114 D CA -1.542 52.497 54.000 0.064 0.000 0.735 114 D CB 0.037 40.878 40.800 0.067 0.000 1.280 114 D HN 0.127 nan 8.370 nan 0.000 0.572 115 P HA 0.303 nan 4.420 nan 0.000 0.262 115 P C -0.691 176.684 177.300 0.125 0.000 1.182 115 P CA 0.133 63.326 63.100 0.155 0.000 0.761 115 P CB 1.102 32.956 31.700 0.257 0.000 0.795 116 A N 3.094 125.939 122.820 0.041 0.000 2.594 116 A HA 0.590 4.910 4.320 0.000 0.000 0.295 116 A C -1.298 175.983 177.584 -0.504 0.000 1.071 116 A CA -0.586 51.291 52.037 -0.267 0.000 0.685 116 A CB 1.565 20.375 19.000 -0.315 0.000 1.285 116 A HN 0.263 nan 8.150 nan 0.000 0.405 117 V N 1.818 121.198 119.914 -0.889 0.000 2.448 117 V HA 0.593 4.713 4.120 0.000 0.000 0.295 117 V C -1.382 174.334 176.094 -0.630 0.000 1.025 117 V CA -0.337 61.526 62.300 -0.729 0.000 0.859 117 V CB 1.079 32.454 31.823 -0.747 0.000 0.988 117 V HN 0.747 nan 8.190 nan 0.000 0.431 118 Y N 2.094 122.385 120.300 -0.014 0.000 2.485 118 Y HA 0.532 5.082 4.550 0.000 0.000 0.345 118 Y C 0.149 176.105 175.900 0.092 0.000 0.998 118 Y CA -0.889 57.230 58.100 0.032 0.000 1.059 118 Y CB 1.800 40.293 38.460 0.056 0.000 1.234 118 Y HN 0.546 nan 8.280 nan 0.000 0.461 119 Q N 2.393 122.346 119.800 0.255 0.000 2.257 119 Q HA 0.586 4.926 4.340 0.000 0.000 0.255 119 Q C -1.951 174.153 176.000 0.173 0.000 0.920 119 Q CA -0.810 55.113 55.803 0.201 0.000 0.927 119 Q CB 0.896 29.723 28.738 0.148 0.000 1.229 119 Q HN 0.657 nan 8.270 nan 0.000 0.433 120 L N 3.992 125.316 121.223 0.168 0.000 2.319 120 L HA 0.496 4.836 4.340 0.000 0.000 0.281 120 L C -0.177 176.758 176.870 0.109 0.000 1.005 120 L CA -0.152 54.763 54.840 0.124 0.000 0.828 120 L CB 1.693 43.828 42.059 0.126 0.000 1.227 120 L HN 0.563 nan 8.230 nan 0.000 0.415 121 R N 1.104 121.653 120.500 0.081 0.000 2.441 121 R HA 0.174 4.514 4.340 0.000 0.000 0.284 121 R C -0.280 176.050 176.300 0.050 0.000 1.070 121 R CA -0.730 55.412 56.100 0.069 0.000 1.047 121 R CB 0.676 31.009 30.300 0.055 0.000 1.016 121 R HN 0.526 nan 8.270 nan 0.000 0.477 122 D N 0.724 121.151 120.400 0.045 0.000 2.525 122 D HA -0.089 4.551 4.640 0.000 0.000 0.235 122 D C 0.943 177.255 176.300 0.019 0.000 1.137 122 D CA 0.469 54.483 54.000 0.024 0.000 0.868 122 D CB 0.963 41.775 40.800 0.021 0.000 1.180 122 D HN 0.588 nan 8.370 nan 0.000 0.465 123 S N 2.802 118.508 115.700 0.010 0.000 2.453 123 S HA -0.048 4.422 4.470 0.000 0.000 0.231 123 S C 0.684 175.288 174.600 0.007 0.000 1.005 123 S CA 0.723 58.928 58.200 0.008 0.000 0.949 123 S CB 0.437 63.639 63.200 0.003 0.000 0.774 123 S HN 0.431 nan 8.310 nan 0.000 0.510 128 K N 1.641 122.083 120.400 0.070 0.000 2.185 128 K HA 0.613 4.934 4.320 0.000 0.000 0.269 128 K C 0.023 176.682 176.600 0.099 0.000 0.987 128 K CA -0.210 56.128 56.287 0.084 0.000 0.865 128 K CB 2.483 35.018 32.500 0.058 0.000 1.090 128 K HN 0.127 nan 8.250 nan 0.000 0.450 129 S N 0.634 116.422 115.700 0.146 0.000 2.671 129 S HA 0.659 5.129 4.470 0.000 0.000 0.277 129 S C -1.154 173.597 174.600 0.253 0.000 1.165 129 S CA -0.748 57.554 58.200 0.171 0.000 0.822 129 S CB 1.812 65.114 63.200 0.170 0.000 1.150 129 S HN 0.257 nan 8.310 nan 0.000 0.479 130 V N -0.131 119.945 119.914 0.269 0.000 3.114 130 V HA 0.634 4.754 4.120 0.000 0.000 0.308 130 V C -1.056 175.266 176.094 0.379 0.000 1.168 130 V CA -0.612 61.902 62.300 0.356 0.000 1.015 130 V CB 2.080 34.038 31.823 0.224 0.000 1.050 130 V HN 1.263 nan 8.190 nan 0.000 0.433 131 c N 3.852 122.745 118.600 0.489 0.000 2.351 131 c HA 0.725 5.295 4.570 0.000 0.000 0.326 131 c C -0.354 174.064 174.090 0.546 0.000 1.272 131 c CA -0.719 55.908 56.329 0.497 0.000 1.650 131 c CB 0.747 43.614 42.510 0.594 0.000 2.257 131 c HN 0.672 nan 8.230 nan 0.000 0.505 132 L N 4.027 125.476 121.223 0.377 0.000 2.305 132 L HA 0.675 5.015 4.340 0.000 0.000 0.284 132 L C -0.956 175.974 176.870 0.100 0.000 1.013 132 L CA -0.155 54.859 54.840 0.289 0.000 0.819 132 L CB 0.681 42.912 42.059 0.287 0.000 1.227 132 L HN 0.627 nan 8.230 nan 0.000 0.417 133 F N 4.921 124.671 119.950 -0.334 0.000 2.388 133 F HA 0.720 5.247 4.527 0.000 0.000 0.358 133 F C -0.270 175.545 175.800 0.025 0.000 1.122 133 F CA -0.190 57.505 58.000 -0.508 0.000 1.056 133 F CB 1.144 39.360 39.000 -1.306 0.000 1.155 133 F HN 0.586 nan 8.300 nan 0.000 0.461 134 T N 3.846 118.341 114.554 -0.098 0.000 2.864 134 T HA 0.391 4.741 4.350 0.000 0.000 0.299 134 T C -0.859 173.727 174.700 -0.191 0.000 1.166 134 T CA -0.272 61.745 62.100 -0.139 0.000 1.007 134 T CB 1.091 69.992 68.868 0.054 0.000 1.219 134 T HN 0.586 nan 8.240 nan 0.000 0.506 135 D N 0.038 120.246 120.400 -0.320 0.000 3.090 135 D HA -0.134 4.506 4.640 0.000 0.000 0.215 135 D C -0.125 176.057 176.300 -0.196 0.000 1.140 135 D CA 1.260 55.149 54.000 -0.185 0.000 0.937 135 D CB -2.050 38.773 40.800 0.038 0.000 1.108 135 D HN 0.492 nan 8.370 nan 0.000 0.420 136 F N 0.912 120.685 119.950 -0.295 0.000 2.382 136 F HA 0.485 5.012 4.527 0.000 0.000 0.331 136 F C 1.009 176.718 175.800 -0.151 0.000 1.121 136 F CA -1.398 56.456 58.000 -0.243 0.000 1.183 136 F CB 0.506 39.249 39.000 -0.428 0.000 1.207 136 F HN -0.231 nan 8.300 nan 0.000 0.555 137 D N 0.209 120.668 120.400 0.099 0.000 2.360 137 D HA 0.081 4.721 4.640 0.000 0.000 0.242 137 D C 0.705 177.075 176.300 0.116 0.000 1.184 137 D CA -0.581 53.443 54.000 0.040 0.000 0.930 137 D CB 0.882 41.711 40.800 0.048 0.000 1.161 137 D HN 0.541 nan 8.370 nan 0.000 0.447 138 S N -0.436 115.290 115.700 0.045 0.000 2.474 138 S HA -0.131 4.339 4.470 0.000 0.000 0.235 138 S C 1.636 176.303 174.600 0.112 0.000 0.997 138 S CA 0.461 58.703 58.200 0.070 0.000 0.949 138 S CB -0.196 63.012 63.200 0.014 0.000 0.766 138 S HN 0.479 nan 8.310 nan 0.000 0.517 139 Q N 0.853 120.713 119.800 0.101 0.000 2.291 139 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 139 Q C 0.454 176.518 176.000 0.106 0.000 0.970 139 Q CA 0.651 56.508 55.803 0.088 0.000 0.876 139 Q CB -0.921 27.859 28.738 0.070 0.000 0.935 139 Q HN 0.346 nan 8.270 nan 0.000 0.455 140 T N 2.733 117.381 114.554 0.157 0.000 2.870 140 T HA 0.089 4.439 4.350 0.000 0.000 0.300 140 T C 0.160 174.908 174.700 0.080 0.000 0.989 140 T CA -0.179 61.983 62.100 0.104 0.000 1.139 140 T CB 0.629 69.522 68.868 0.042 0.000 0.920 140 T HN 0.157 nan 8.240 nan 0.000 0.537 141 N N 1.898 120.626 118.700 0.047 0.000 2.456 141 N HA 0.363 5.103 4.740 0.000 0.000 0.296 141 N C -1.199 174.334 175.510 0.040 0.000 1.102 141 N CA -0.506 52.577 53.050 0.055 0.000 0.924 141 N CB 1.427 39.946 38.487 0.053 0.000 1.186 141 N HN 0.225 nan 8.380 nan 0.000 0.492 142 V N 2.552 122.512 119.914 0.076 0.000 2.311 142 V HA 0.177 4.297 4.120 0.000 0.000 0.275 142 V C 0.124 176.285 176.094 0.112 0.000 1.022 142 V CA -0.706 61.670 62.300 0.126 0.000 0.830 142 V CB 0.667 32.616 31.823 0.209 0.000 1.012 142 V HN 0.610 nan 8.190 nan 0.000 0.452 143 S N 4.131 119.879 115.700 0.080 0.000 2.560 143 S HA 0.171 4.641 4.470 0.000 0.000 0.284 143 S C 0.236 174.852 174.600 0.026 0.000 1.327 143 S CA -0.422 57.801 58.200 0.039 0.000 1.055 143 S CB 0.623 63.830 63.200 0.010 0.000 0.868 143 S HN 0.683 nan 8.310 nan 0.000 0.506 144 Q N 1.469 121.274 119.800 0.009 0.000 2.524 144 Q HA 0.127 4.467 4.340 0.000 0.000 0.246 144 Q C 0.378 176.343 176.000 -0.059 0.000 1.063 144 Q CA 0.084 55.878 55.803 -0.015 0.000 0.945 144 Q CB 0.577 29.308 28.738 -0.012 0.000 1.292 144 Q HN 0.724 nan 8.270 nan 0.000 0.518 145 S N 1.217 116.857 115.700 -0.100 0.000 2.510 145 S HA 0.069 4.539 4.470 0.000 0.000 0.279 145 S C -0.072 174.452 174.600 -0.128 0.000 1.284 145 S CA -0.163 57.946 58.200 -0.152 0.000 1.059 145 S CB 0.123 63.178 63.200 -0.241 0.000 0.901 145 S HN 0.339 nan 8.310 nan 0.000 0.491 146 K N 3.816 124.148 120.400 -0.114 0.000 3.141 146 K HA 0.213 4.533 4.320 0.000 0.000 0.248 146 K C -0.722 175.811 176.600 -0.112 0.000 1.282 146 K CA -0.208 56.022 56.287 -0.095 0.000 1.251 146 K CB -0.047 32.411 32.500 -0.070 0.000 1.533 146 K HN 0.498 nan 8.250 nan 0.000 0.409 147 D N -0.012 120.295 120.400 -0.154 0.000 2.804 147 D HA -0.035 4.605 4.640 0.000 0.000 0.209 147 D C 0.886 177.037 176.300 -0.247 0.000 1.314 147 D CA -0.128 53.765 54.000 -0.179 0.000 0.894 147 D CB 1.571 42.258 40.800 -0.188 0.000 1.615 147 D HN 0.129 nan 8.370 nan 0.000 0.571 148 S N 2.568 118.144 115.700 -0.207 0.000 2.402 148 S HA -0.212 4.258 4.470 0.000 0.000 0.233 148 S C 0.796 175.168 174.600 -0.380 0.000 1.030 148 S CA 1.624 59.689 58.200 -0.224 0.000 1.003 148 S CB -0.049 63.066 63.200 -0.141 0.000 0.813 148 S HN 0.581 nan 8.310 nan 0.000 0.477 149 D N 0.391 120.540 120.400 -0.419 0.000 2.788 149 D HA 0.293 4.933 4.640 0.000 0.000 0.289 149 D C -0.530 175.346 176.300 -0.707 0.000 1.340 149 D CA -0.465 53.179 54.000 -0.593 0.000 0.831 149 D CB 0.120 40.741 40.800 -0.298 0.000 1.103 149 D HN 0.286 nan 8.370 nan 0.000 0.476 150 V N 1.332 120.800 119.914 -0.743 0.000 2.459 150 V HA 0.343 4.463 4.120 0.000 0.000 0.295 150 V C -1.010 174.519 176.094 -0.943 0.000 1.029 150 V CA -0.698 61.142 62.300 -0.766 0.000 0.874 150 V CB 1.272 32.822 31.823 -0.455 0.000 0.985 150 V HN 0.067 nan 8.190 nan 0.000 0.438 151 Y N 4.946 124.763 120.300 -0.804 0.000 2.331 151 Y HA 0.672 5.222 4.550 0.000 0.000 0.338 151 Y C 0.158 175.619 175.900 -0.732 0.000 0.992 151 Y CA -0.765 56.792 58.100 -0.906 0.000 1.121 151 Y CB 1.420 38.898 38.460 -1.637 0.000 1.184 151 Y HN 0.404 nan 8.280 nan 0.000 0.469 152 I N 3.387 123.805 120.570 -0.254 0.000 2.447 152 I HA 0.263 4.433 4.170 0.000 0.000 0.287 152 I C 0.036 176.197 176.117 0.072 0.000 1.023 152 I CA -0.911 60.336 61.300 -0.088 0.000 1.083 152 I CB 1.979 39.900 38.000 -0.132 0.000 1.245 152 I HN 0.637 nan 8.210 nan 0.000 0.434 153 T N 0.589 115.277 114.554 0.224 0.000 2.813 153 T HA 0.170 4.520 4.350 0.000 0.000 0.297 153 T C -0.107 174.729 174.700 0.228 0.000 1.036 153 T CA -0.487 61.764 62.100 0.253 0.000 1.044 153 T CB 1.616 70.683 68.868 0.331 0.000 0.993 153 T HN 0.496 nan 8.240 nan 0.000 0.535 154 D N 0.093 120.602 120.400 0.182 0.000 2.377 154 D HA 0.209 4.849 4.640 0.000 0.000 0.245 154 D C 0.305 176.728 176.300 0.204 0.000 1.196 154 D CA -0.607 53.496 54.000 0.172 0.000 0.962 154 D CB 0.726 41.599 40.800 0.120 0.000 1.127 154 D HN 0.762 nan 8.370 nan 0.000 0.471 155 K N -0.273 120.255 120.400 0.214 0.000 2.295 155 K HA 0.344 4.664 4.320 0.000 0.000 0.270 155 K C -0.457 176.233 176.600 0.149 0.000 1.011 155 K CA -0.633 55.802 56.287 0.247 0.000 0.953 155 K CB 0.389 33.097 32.500 0.347 0.000 0.956 155 K HN 0.512 nan 8.250 nan 0.000 0.477 156 C N -0.461 118.905 119.300 0.111 0.000 2.994 156 C HA 0.623 5.083 4.460 0.000 0.000 0.304 156 C C -0.510 174.476 174.990 -0.007 0.000 1.273 156 C CA -1.014 58.037 59.018 0.055 0.000 1.537 156 C CB 0.922 28.700 27.740 0.064 0.000 2.001 156 C HN 0.621 nan 8.230 nan 0.000 0.471 157 V N 3.006 122.911 119.914 -0.015 0.000 2.432 157 V HA 0.498 4.618 4.120 0.000 0.000 0.275 157 V C 0.069 176.147 176.094 -0.026 0.000 1.043 157 V CA -0.162 62.104 62.300 -0.057 0.000 0.925 157 V CB 1.037 32.834 31.823 -0.043 0.000 0.985 157 V HN 0.908 nan 8.190 nan 0.000 0.466 158 L N 3.958 125.147 121.223 -0.056 0.000 2.346 158 L HA 0.737 5.077 4.340 0.000 0.000 0.276 158 L C -0.984 175.865 176.870 -0.035 0.000 1.006 158 L CA -0.418 54.414 54.840 -0.013 0.000 0.817 158 L CB 2.064 44.127 42.059 0.006 0.000 1.272 158 L HN 0.659 nan 8.230 nan 0.000 0.421 159 D N 5.302 125.704 120.400 0.004 0.000 2.349 159 D HA 0.347 4.987 4.640 0.000 0.000 0.232 159 D C -0.762 175.569 176.300 0.053 0.000 1.071 159 D CA -0.132 53.871 54.000 0.005 0.000 0.832 159 D CB 1.320 42.126 40.800 0.010 0.000 1.086 159 D HN 0.501 nan 8.370 nan 0.000 0.504 160 M N 4.379 124.044 119.600 0.108 0.000 2.365 160 M HA 0.259 4.739 4.480 0.000 0.000 0.350 160 M C 1.455 177.812 176.300 0.094 0.000 1.274 160 M CA -0.436 54.938 55.300 0.123 0.000 1.252 160 M CB 1.144 33.859 32.600 0.193 0.000 1.297 160 M HN 0.358 nan 8.290 nan 0.000 0.438 161 R N 1.200 121.733 120.500 0.055 0.000 2.080 161 R HA -0.149 4.192 4.340 0.000 0.000 0.236 161 R C 2.060 178.383 176.300 0.039 0.000 1.137 161 R CA 2.496 58.619 56.100 0.039 0.000 0.943 161 R CB 0.030 30.344 30.300 0.023 0.000 0.846 161 R HN 0.731 nan 8.270 nan 0.000 0.431 162 S N -0.827 114.891 115.700 0.031 0.000 2.555 162 S HA -0.038 4.432 4.470 0.000 0.000 0.230 162 S C 1.575 176.189 174.600 0.025 0.000 0.978 162 S CA 0.754 58.967 58.200 0.021 0.000 0.934 162 S CB 0.123 63.329 63.200 0.011 0.000 0.766 162 S HN 0.319 nan 8.310 nan 0.000 0.533 163 M N 0.912 120.539 119.600 0.044 0.000 2.333 163 M HA 0.222 4.702 4.480 0.000 0.000 0.257 163 M C -0.086 176.271 176.300 0.094 0.000 1.078 163 M CA 0.078 55.406 55.300 0.047 0.000 1.005 163 M CB 0.147 32.760 32.600 0.021 0.000 1.444 163 M HN 0.104 nan 8.290 nan 0.000 0.496 164 D N 1.203 121.658 120.400 0.091 0.000 2.723 164 D HA -0.237 4.403 4.640 0.000 0.000 0.236 164 D C -1.207 175.182 176.300 0.147 0.000 1.138 164 D CA 0.712 54.764 54.000 0.086 0.000 0.676 164 D CB -0.925 39.911 40.800 0.058 0.000 1.069 164 D HN 0.353 nan 8.370 nan 0.000 0.430 165 F N 0.616 120.555 119.950 -0.019 0.000 2.507 165 F HA 0.512 5.039 4.527 0.000 0.000 0.328 165 F C -0.561 175.220 175.800 -0.031 0.000 1.136 165 F CA -0.708 57.276 58.000 -0.026 0.000 0.930 165 F CB 1.118 40.101 39.000 -0.028 0.000 1.166 165 F HN -0.213 nan 8.300 nan 0.000 0.436 166 K N 4.000 124.013 120.400 -0.644 0.000 2.259 166 K HA 0.737 5.057 4.320 0.000 0.000 0.252 166 K C -1.178 174.906 176.600 -0.861 0.000 0.936 166 K CA -0.935 55.024 56.287 -0.547 0.000 0.810 166 K CB 2.198 34.520 32.500 -0.296 0.000 1.143 166 K HN 0.679 nan 8.250 nan 0.000 0.427 167 S N 0.802 116.157 115.700 -0.575 0.000 2.541 167 S HA 0.388 4.858 4.470 0.000 0.000 0.271 167 S C -1.029 173.336 174.600 -0.392 0.000 1.133 167 S CA -1.164 56.730 58.200 -0.510 0.000 0.876 167 S CB 1.063 64.051 63.200 -0.352 0.000 1.105 167 S HN 0.621 nan 8.310 nan 0.000 0.470 168 N N 0.985 119.342 118.700 -0.572 0.000 2.518 168 N HA 0.672 5.412 4.740 0.000 0.000 0.283 168 N C -0.598 174.493 175.510 -0.698 0.000 1.119 168 N CA -0.448 52.176 53.050 -0.711 0.000 0.983 168 N CB 1.319 39.065 38.487 -1.235 0.000 1.139 168 N HN 0.846 nan 8.380 nan 0.000 0.465 169 S N -0.105 115.432 115.700 -0.271 0.000 2.556 169 S HA 0.860 5.330 4.470 0.000 0.000 0.271 169 S C -1.250 173.487 174.600 0.228 0.000 1.135 169 S CA -0.975 57.219 58.200 -0.009 0.000 0.858 169 S CB 1.876 65.092 63.200 0.026 0.000 1.114 169 S HN 0.650 nan 8.310 nan 0.000 0.468 170 A N 1.039 124.045 122.820 0.310 0.000 2.515 170 A HA 0.910 5.230 4.320 0.000 0.000 0.296 170 A C -1.186 176.681 177.584 0.471 0.000 1.094 170 A CA -0.878 51.396 52.037 0.396 0.000 0.718 170 A CB 1.675 20.973 19.000 0.496 0.000 1.307 170 A HN 1.195 nan 8.150 nan 0.000 0.408 171 V N -0.066 120.188 119.914 0.567 0.000 2.823 171 V HA 0.864 4.984 4.120 0.000 0.000 0.312 171 V C 0.089 176.606 176.094 0.704 0.000 1.072 171 V CA -0.075 62.604 62.300 0.631 0.000 0.937 171 V CB 1.737 33.836 31.823 0.460 0.000 1.013 171 V HN 1.628 nan 8.190 nan 0.000 0.430 172 A N 3.384 126.621 122.820 0.695 0.000 2.515 172 A HA 1.008 5.328 4.320 0.000 0.000 0.298 172 A C -1.530 176.414 177.584 0.600 0.000 1.059 172 A CA -0.578 51.681 52.037 0.370 0.000 0.698 172 A CB 1.655 20.561 19.000 -0.156 0.000 1.289 172 A HN 1.472 nan 8.150 nan 0.000 0.404 173 W N 0.396 121.762 121.300 0.109 0.000 3.025 173 W HA 0.818 5.478 4.660 0.000 0.000 0.343 173 W C -0.750 175.539 176.519 -0.384 0.000 1.246 173 W CA -0.317 57.023 57.345 -0.007 0.000 1.178 173 W CB 0.931 30.440 29.460 0.083 0.000 1.463 173 W HN 1.382 nan 8.180 nan 0.000 0.578 174 S N -0.666 114.839 115.700 -0.324 0.000 2.586 174 S HA 0.175 4.645 4.470 0.000 0.000 0.277 174 S C -0.367 174.152 174.600 -0.136 0.000 1.131 174 S CA -0.199 57.721 58.200 -0.467 0.000 0.848 174 S CB 0.436 62.968 63.200 -1.114 0.000 1.091 174 S HN 0.838 nan 8.310 nan 0.000 0.453 175 N N 2.246 120.921 118.700 -0.043 0.000 2.416 175 N HA 0.114 4.854 4.740 0.000 0.000 0.177 175 N C 0.082 175.600 175.510 0.014 0.000 1.036 175 N CA -0.163 52.904 53.050 0.029 0.000 0.901 175 N CB -0.259 38.258 38.487 0.050 0.000 0.976 175 N HN 0.468 nan 8.380 nan 0.000 0.444 176 K N 0.967 121.342 120.400 -0.042 0.000 2.586 176 K HA -0.099 4.221 4.320 0.000 0.000 0.280 176 K C 1.144 177.791 176.600 0.079 0.000 0.972 176 K CA 0.513 56.803 56.287 0.005 0.000 1.040 176 K CB 0.462 32.955 32.500 -0.011 0.000 0.870 176 K HN 0.325 nan 8.250 nan 0.000 0.497 177 S N 1.233 116.970 115.700 0.062 0.000 2.383 177 S HA -0.138 4.332 4.470 0.000 0.000 0.227 177 S C 0.972 175.623 174.600 0.085 0.000 1.026 177 S CA 1.404 59.645 58.200 0.068 0.000 0.981 177 S CB -0.123 63.102 63.200 0.042 0.000 0.818 177 S HN 0.753 nan 8.310 nan 0.000 0.472 178 D N 0.040 120.492 120.400 0.087 0.000 2.395 178 D HA 0.194 4.834 4.640 0.000 0.000 0.226 178 D C -0.249 176.124 176.300 0.122 0.000 1.146 178 D CA -0.781 53.264 54.000 0.075 0.000 0.830 178 D CB -0.828 39.996 40.800 0.039 0.000 0.958 178 D HN 0.345 nan 8.370 nan 0.000 0.501 179 F N 1.963 121.912 119.950 -0.003 0.000 2.504 179 F HA 0.476 5.003 4.527 0.000 0.000 0.369 179 F C -0.022 175.787 175.800 0.015 0.000 1.082 179 F CA -1.173 56.826 58.000 -0.001 0.000 1.216 179 F CB 0.601 39.610 39.000 0.015 0.000 1.108 179 F HN 0.101 nan 8.300 nan 0.000 0.554 180 A N 5.122 127.565 122.820 -0.627 0.000 2.386 180 A HA 0.446 4.766 4.320 0.000 0.000 0.311 180 A C 0.377 177.539 177.584 -0.702 0.000 1.068 180 A CA -0.619 51.118 52.037 -0.500 0.000 0.743 180 A CB 0.749 19.597 19.000 -0.254 0.000 1.258 180 A HN 0.951 nan 8.150 nan 0.000 0.429 181 c N 1.111 119.495 118.600 -0.360 0.000 2.435 181 c HA 0.036 4.606 4.570 0.000 0.000 0.279 181 c C 3.079 177.233 174.090 0.106 0.000 1.321 181 c CA 1.394 57.666 56.329 -0.095 0.000 1.752 181 c CB -1.392 41.180 42.510 0.104 0.000 1.959 181 c HN 0.966 nan 8.230 nan 0.000 0.500 182 A N 2.246 125.055 122.820 -0.018 0.000 1.958 182 A HA -0.281 4.039 4.320 0.000 0.000 0.221 182 A C 1.851 179.285 177.584 -0.251 0.000 1.178 182 A CA 2.682 54.551 52.037 -0.281 0.000 0.642 182 A CB -0.647 18.147 19.000 -0.342 0.000 0.816 182 A HN 0.772 nan 8.150 nan 0.000 0.453 183 N N -1.046 117.521 118.700 -0.221 0.000 2.322 183 N HA 0.288 5.028 4.740 0.000 0.000 0.181 183 N C 1.427 176.849 175.510 -0.147 0.000 1.088 183 N CA 1.258 54.197 53.050 -0.186 0.000 0.885 183 N CB -0.493 37.893 38.487 -0.168 0.000 1.013 183 N HN 0.275 nan 8.380 nan 0.000 0.472 184 A N 0.422 123.118 122.820 -0.206 0.000 1.865 184 A HA 0.013 4.333 4.320 0.000 0.000 0.217 184 A C 1.225 178.600 177.584 -0.348 0.000 1.191 184 A CA 1.253 53.157 52.037 -0.221 0.000 0.623 184 A CB -0.931 17.920 19.000 -0.249 0.000 0.826 184 A HN 0.313 nan 8.150 nan 0.000 0.444 185 F N -0.161 119.770 119.950 -0.032 0.000 2.664 185 F HA 0.137 4.664 4.527 0.000 0.000 0.303 185 F C 1.726 177.441 175.800 -0.141 0.000 1.092 185 F CA 0.248 58.170 58.000 -0.130 0.000 1.305 185 F CB 0.190 38.996 39.000 -0.323 0.000 1.054 185 F HN 0.412 nan 8.300 nan 0.000 0.565 186 N N 0.560 119.281 118.700 0.035 0.000 2.280 186 N HA -0.112 4.628 4.740 0.000 0.000 0.192 186 N C 1.383 176.858 175.510 -0.057 0.000 1.109 186 N CA 0.451 53.482 53.050 -0.032 0.000 0.855 186 N CB -0.607 37.824 38.487 -0.094 0.000 0.974 186 N HN 0.371 nan 8.380 nan 0.000 0.482 187 N N 0.891 119.551 118.700 -0.065 0.000 2.069 187 N HA -0.139 4.601 4.740 0.000 0.000 0.191 187 N C 0.341 175.818 175.510 -0.055 0.000 1.031 187 N CA 1.082 54.091 53.050 -0.069 0.000 0.852 187 N CB -0.104 38.329 38.487 -0.090 0.000 1.018 187 N HN 0.131 nan 8.380 nan 0.000 0.423 188 S N 0.301 115.973 115.700 -0.046 0.000 2.484 188 S HA 0.394 4.864 4.470 0.000 0.000 0.256 188 S C 0.469 175.047 174.600 -0.036 0.000 1.223 188 S CA -0.244 57.938 58.200 -0.031 0.000 1.002 188 S CB 0.427 63.621 63.200 -0.011 0.000 1.043 188 S HN 0.233 nan 8.310 nan 0.000 0.517 189 I N 0.443 120.990 120.570 -0.038 0.000 2.892 189 I HA 0.540 4.710 4.170 0.000 0.000 0.306 189 I C -0.422 175.647 176.117 -0.080 0.000 1.078 189 I CA -0.623 60.652 61.300 -0.042 0.000 1.032 189 I CB 1.700 39.688 38.000 -0.020 0.000 1.229 189 I HN 0.551 nan 8.210 nan 0.000 0.435 190 I N 0.008 120.530 120.570 -0.080 0.000 3.108 190 I HA 0.723 4.894 4.170 0.000 0.000 0.312 190 I C -2.632 173.495 176.117 0.018 0.000 1.095 190 I CA -2.233 58.995 61.300 -0.119 0.000 1.000 190 I CB 1.139 38.953 38.000 -0.309 0.000 1.229 190 I HN 0.255 nan 8.210 nan 0.000 0.454 191 P HA 0.024 nan 4.420 nan 0.000 0.273 191 P C 0.396 177.745 177.300 0.083 0.000 1.252 191 P CA -0.116 63.044 63.100 0.100 0.000 0.809 191 P CB 0.378 32.164 31.700 0.143 0.000 1.017 192 E N 0.388 120.633 120.200 0.074 0.000 2.510 192 E HA -0.128 4.222 4.350 0.000 0.000 0.202 192 E C 0.113 176.760 176.600 0.080 0.000 1.072 192 E CA 0.996 57.436 56.400 0.065 0.000 0.883 192 E CB -0.283 29.449 29.700 0.053 0.000 0.818 192 E HN 0.532 nan 8.360 nan 0.000 0.548 193 D N -1.879 118.581 120.400 0.101 0.000 2.682 193 D HA -0.032 4.608 4.640 0.000 0.000 0.291 193 D C -0.178 176.210 176.300 0.146 0.000 1.585 193 D CA -0.218 53.851 54.000 0.114 0.000 0.845 193 D CB -0.646 40.210 40.800 0.093 0.000 1.323 193 D HN -0.292 nan 8.370 nan 0.000 0.438 194 T N 1.796 116.439 114.554 0.149 0.000 2.871 194 T HA 0.075 4.426 4.350 0.000 0.000 0.296 194 T C -0.238 174.536 174.700 0.124 0.000 0.998 194 T CA 0.039 62.200 62.100 0.102 0.000 1.162 194 T CB 0.145 69.016 68.868 0.006 0.000 0.947 194 T HN 0.076 nan 8.240 nan 0.000 0.536 195 F N 4.537 124.413 119.950 -0.124 0.000 2.472 195 F HA 0.425 4.952 4.527 0.000 0.000 0.364 195 F C -0.763 174.863 175.800 -0.291 0.000 1.090 195 F CA -1.623 56.314 58.000 -0.105 0.000 1.188 195 F CB -0.115 38.846 39.000 -0.066 0.000 1.105 195 F HN 0.440 nan 8.300 nan 0.000 0.536 196 F N 7.244 126.883 119.950 -0.519 0.000 2.443 196 F HA 0.389 4.916 4.527 0.000 0.000 0.369 196 F C -2.028 173.384 175.800 -0.646 0.000 1.090 196 F CA -2.039 55.662 58.000 -0.499 0.000 1.129 196 F CB 0.328 39.180 39.000 -0.246 0.000 1.367 196 F HN 0.364 nan 8.300 nan 0.000 0.465 197 P HA 0.351 nan 4.420 nan 0.000 0.271 197 P C -0.015 177.216 177.300 -0.116 0.000 1.216 197 P CA 0.167 62.996 63.100 -0.452 0.000 0.776 197 P CB 1.067 32.608 31.700 -0.266 0.000 0.881 198 S N 0.000 115.674 115.700 -0.044 0.000 2.498 198 S HA 0.000 4.470 4.470 0.000 0.000 0.327 198 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 198 S CB 0.000 63.212 63.200 0.019 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517