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 2o07_1_A DATA FIRST_RESID 16 DATA SEQUENCE IREGWFRETC SLWPGQALSL QVEQLLHHRR SRYQDILVFR SKTYGNVLVL DATA SEQUENCE DGVIQCTERD EFSYQEMIAN LPLCSHPNPR KVLIIGGGDG GVLREVVKHP DATA SEQUENCE SVESVVQCEI DEDVIQVSKK FLPGMAIGYS SSKLTLHVGD GFEFMKQNQD DATA SEQUENCE AFDVIITDSS XXXXXXXXXX XESYYQLMKT ALKEDGVLCC QGECQWLHLD DATA SEQUENCE LIKEMRQFCQ SLFPVVAYAY CTIPTYPSGQ IGFMLCSKNP STNFQEPVQP DATA SEQUENCE LTQQQVAQMQ LKYYNSDVHR AAFVLPEFAR KALND 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.002 0.000 1.063 16 I CA 0.000 61.304 61.300 0.007 0.000 1.566 16 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 17 R N 3.092 123.604 120.500 0.020 0.000 2.533 17 R HA 0.686 5.027 4.340 0.001 0.000 0.288 17 R C 0.227 176.573 176.300 0.075 0.000 1.039 17 R CA -0.295 55.820 56.100 0.026 0.000 0.909 17 R CB 1.470 31.770 30.300 0.000 0.000 1.195 17 R HN 1.051 nan 8.270 nan 0.000 0.438 18 E N -0.097 120.142 120.200 0.064 0.000 2.440 18 E HA -0.214 4.136 4.350 0.001 0.000 0.246 18 E C 1.077 177.792 176.600 0.192 0.000 1.165 18 E CA 1.589 58.052 56.400 0.104 0.000 0.726 18 E CB -2.218 27.538 29.700 0.093 0.000 1.271 18 E HN 2.497 nan 8.360 nan 0.000 0.397 19 G N -3.294 105.562 108.800 0.093 0.000 2.159 19 G HA2 -0.189 3.772 3.960 0.001 0.000 0.256 19 G HA3 -0.189 3.772 3.960 0.001 0.000 0.256 19 G C -0.032 174.788 174.900 -0.134 0.000 0.977 19 G CA 0.535 45.626 45.100 -0.015 0.000 0.652 19 G HN 1.286 nan 8.290 nan 0.000 0.531 20 W N -0.764 120.484 121.300 -0.087 0.000 2.915 20 W HA 0.700 5.360 4.660 0.000 0.000 0.337 20 W C -0.344 176.106 176.519 -0.116 0.000 1.102 20 W CA -1.550 55.740 57.345 -0.091 0.000 1.224 20 W CB 1.029 30.450 29.460 -0.066 0.000 1.416 20 W HN 0.160 nan 8.180 nan 0.000 0.503 21 F N 4.404 124.303 119.950 -0.085 0.000 2.410 21 F HA 0.593 5.120 4.527 0.000 0.000 0.349 21 F C -0.017 175.815 175.800 0.054 0.000 1.117 21 F CA -1.041 56.875 58.000 -0.141 0.000 1.104 21 F CB 0.623 39.353 39.000 -0.449 0.000 1.122 21 F HN 0.293 nan 8.300 nan 0.000 0.483 22 R N 5.615 125.622 120.500 -0.822 0.000 2.343 22 R HA 0.241 4.582 4.340 0.001 0.000 0.320 22 R C -0.940 174.821 176.300 -0.897 0.000 0.956 22 R CA -0.592 55.140 56.100 -0.615 0.000 0.836 22 R CB 1.076 31.199 30.300 -0.295 0.000 1.151 22 R HN 0.827 nan 8.270 nan 0.000 0.450 23 E N 3.660 123.547 120.200 -0.521 0.000 2.089 23 E HA 0.138 4.489 4.350 0.001 0.000 0.284 23 E C -1.095 175.543 176.600 0.064 0.000 1.023 23 E CA -0.348 55.957 56.400 -0.158 0.000 0.819 23 E CB 0.916 30.742 29.700 0.211 0.000 1.076 23 E HN 0.667 nan 8.360 nan 0.000 0.396 24 T N 0.777 115.328 114.554 -0.005 0.000 2.885 24 T HA 0.613 4.963 4.350 0.001 0.000 0.285 24 T C -0.564 173.987 174.700 -0.249 0.000 1.019 24 T CA -0.859 61.204 62.100 -0.062 0.000 1.010 24 T CB 1.602 70.406 68.868 -0.108 0.000 1.022 24 T HN 0.483 nan 8.240 nan 0.000 0.466 25 C N 1.827 120.758 119.300 -0.614 0.000 3.181 25 C HA 0.577 5.037 4.460 0.001 0.000 0.362 25 C C 1.509 176.031 174.990 -0.781 0.000 1.125 25 C CA 0.075 58.551 59.018 -0.902 0.000 1.265 25 C CB 0.962 27.651 27.740 -1.752 0.000 1.632 25 C HN 1.186 nan 8.230 nan 0.000 0.525 26 S N 2.838 118.253 115.700 -0.474 0.000 2.515 26 S HA -0.025 4.446 4.470 0.001 0.000 0.231 26 S C 1.197 175.668 174.600 -0.214 0.000 0.987 26 S CA 0.852 58.889 58.200 -0.271 0.000 0.936 26 S CB -0.337 62.760 63.200 -0.173 0.000 0.766 26 S HN 0.793 nan 8.310 nan 0.000 0.528 27 L N -0.231 120.788 121.223 -0.339 0.000 2.492 27 L HA 0.219 4.559 4.340 0.001 0.000 0.223 27 L C 0.477 177.568 176.870 0.369 0.000 1.132 27 L CA 0.097 54.953 54.840 0.026 0.000 0.850 27 L CB -0.240 41.843 42.059 0.040 0.000 0.966 27 L HN 0.697 nan 8.230 nan 0.000 0.454 28 W N -0.577 120.779 121.300 0.094 0.000 1.809 28 W HA 0.447 5.107 4.660 0.001 0.000 0.298 28 W C -2.765 173.756 176.519 0.003 0.000 0.905 28 W CA -2.248 55.119 57.345 0.037 0.000 1.872 28 W CB -0.863 28.615 29.460 0.030 0.000 2.092 28 W HN -0.289 nan 8.180 nan 0.000 0.403 29 P HA 0.195 nan 4.420 nan 0.000 0.271 29 P C 1.115 178.432 177.300 0.027 0.000 1.218 29 P CA 1.207 64.300 63.100 -0.011 0.000 0.780 29 P CB 1.389 33.077 31.700 -0.021 0.000 0.901 30 G N 0.968 109.770 108.800 0.003 0.000 2.168 30 G HA2 -0.221 3.739 3.960 0.001 0.000 0.263 30 G HA3 -0.221 3.739 3.960 0.001 0.000 0.263 30 G C -0.006 174.907 174.900 0.021 0.000 0.977 30 G CA 0.661 45.763 45.100 0.003 0.000 0.659 30 G HN 0.940 nan 8.290 nan 0.000 0.533 31 Q N -1.264 118.579 119.800 0.072 0.000 2.456 31 Q HA 0.842 5.183 4.340 0.001 0.000 0.283 31 Q C -0.784 175.301 176.000 0.142 0.000 1.084 31 Q CA -0.628 55.224 55.803 0.083 0.000 0.801 31 Q CB 2.392 31.179 28.738 0.083 0.000 1.434 31 Q HN 1.571 nan 8.270 nan 0.000 0.419 32 A N 1.731 124.598 122.820 0.078 0.000 2.540 32 A HA 0.518 4.838 4.320 0.001 0.000 0.297 32 A C -1.979 175.617 177.584 0.020 0.000 1.056 32 A CA -0.672 51.413 52.037 0.080 0.000 0.700 32 A CB 1.776 20.782 19.000 0.010 0.000 1.280 32 A HN 0.674 nan 8.150 nan 0.000 0.398 33 L N 1.891 123.132 121.223 0.031 0.000 2.290 33 L HA 0.681 5.021 4.340 0.001 0.000 0.284 33 L C -0.007 176.879 176.870 0.027 0.000 1.078 33 L CA 0.585 55.434 54.840 0.015 0.000 0.815 33 L CB 1.282 43.344 42.059 0.004 0.000 1.162 33 L HN 0.586 nan 8.230 nan 0.000 0.435 34 S N 5.708 121.445 115.700 0.063 0.000 2.509 34 S HA 0.704 5.174 4.470 0.001 0.000 0.297 34 S C -0.613 174.229 174.600 0.403 0.000 1.118 34 S CA -0.583 57.731 58.200 0.190 0.000 1.074 34 S CB 1.227 64.513 63.200 0.143 0.000 1.038 34 S HN 0.526 nan 8.310 nan 0.000 0.498 35 L N 2.417 123.902 121.223 0.436 0.000 2.341 35 L HA 0.479 4.820 4.340 0.001 0.000 0.278 35 L C 0.145 177.058 176.870 0.071 0.000 1.005 35 L CA -0.645 54.383 54.840 0.313 0.000 0.818 35 L CB 1.654 43.922 42.059 0.349 0.000 1.259 35 L HN 0.594 nan 8.230 nan 0.000 0.418 36 Q N 1.820 121.332 119.800 -0.480 0.000 2.313 36 Q HA 0.278 4.618 4.340 0.001 0.000 0.266 36 Q C -1.017 174.745 176.000 -0.397 0.000 0.989 36 Q CA -0.396 54.792 55.803 -1.024 0.000 0.890 36 Q CB 1.279 29.195 28.738 -1.370 0.000 1.200 36 Q HN 0.439 nan 8.270 nan 0.000 0.396 37 V N 4.666 124.339 119.914 -0.402 0.000 2.432 37 V HA 0.045 4.165 4.120 0.001 0.000 0.275 37 V C 0.950 176.961 176.094 -0.138 0.000 1.043 37 V CA -0.281 61.879 62.300 -0.233 0.000 0.925 37 V CB 1.315 32.908 31.823 -0.384 0.000 0.985 37 V HN 0.913 nan 8.190 nan 0.000 0.466 38 E N 3.267 123.453 120.200 -0.024 0.000 2.102 38 E HA 0.030 4.380 4.350 0.001 0.000 0.190 38 E C 0.489 177.086 176.600 -0.006 0.000 0.971 38 E CA 0.746 57.132 56.400 -0.023 0.000 0.821 38 E CB 0.591 30.293 29.700 0.003 0.000 0.777 38 E HN 0.764 nan 8.360 nan 0.000 0.460 39 Q N 0.525 120.343 119.800 0.029 0.000 2.313 39 Q HA 0.203 4.543 4.340 0.001 0.000 0.260 39 Q C -1.566 174.461 176.000 0.045 0.000 0.972 39 Q CA -0.591 55.227 55.803 0.025 0.000 0.886 39 Q CB 1.433 30.190 28.738 0.032 0.000 1.373 39 Q HN 0.104 nan 8.270 nan 0.000 0.416 40 L N 4.615 125.844 121.223 0.009 0.000 2.499 40 L HA 0.083 4.424 4.340 0.001 0.000 0.273 40 L C -0.359 176.503 176.870 -0.014 0.000 1.195 40 L CA 1.054 55.896 54.840 0.005 0.000 0.882 40 L CB 0.399 42.442 42.059 -0.027 0.000 1.133 40 L HN 0.906 nan 8.230 nan 0.000 0.483 41 L N 4.377 125.551 121.223 -0.082 0.000 2.500 41 L HA 0.274 4.615 4.340 0.001 0.000 0.219 41 L C 0.151 176.918 176.870 -0.172 0.000 1.057 41 L CA -0.129 54.583 54.840 -0.212 0.000 0.854 41 L CB 0.045 41.743 42.059 -0.601 0.000 1.078 41 L HN 0.653 nan 8.230 nan 0.000 0.480 42 H N -0.651 118.273 119.070 -0.243 0.000 3.151 42 H HA 0.250 4.807 4.556 0.000 0.000 0.333 42 H C -1.809 173.545 175.328 0.044 0.000 1.093 42 H CA -0.471 55.513 56.048 -0.107 0.000 1.342 42 H CB 1.631 31.274 29.762 -0.199 0.000 1.983 42 H HN -0.018 nan 8.280 nan 0.000 0.503 43 H N 5.128 123.884 119.070 -0.524 0.000 3.198 43 H HA 0.435 4.991 4.556 0.001 0.000 0.317 43 H C -1.142 173.993 175.328 -0.322 0.000 1.178 43 H CA -0.257 55.617 56.048 -0.290 0.000 1.609 43 H CB 0.453 30.139 29.762 -0.127 0.000 1.819 43 H HN 0.629 nan 8.280 nan 0.000 0.533 44 R N 3.233 123.535 120.500 -0.330 0.000 2.698 44 R HA 0.469 4.809 4.340 0.001 0.000 0.275 44 R C -0.605 175.638 176.300 -0.095 0.000 1.001 44 R CA -1.116 54.843 56.100 -0.235 0.000 0.896 44 R CB 2.527 32.754 30.300 -0.122 0.000 1.218 44 R HN 0.432 nan 8.270 nan 0.000 0.462 45 R N 1.189 121.628 120.500 -0.101 0.000 2.265 45 R HA 0.187 4.528 4.340 0.001 0.000 0.314 45 R C 0.490 176.790 176.300 0.000 0.000 1.053 45 R CA -0.103 55.976 56.100 -0.035 0.000 0.931 45 R CB 1.371 31.637 30.300 -0.056 0.000 1.024 45 R HN 0.727 nan 8.270 nan 0.000 0.457 46 S N 1.965 117.688 115.700 0.039 0.000 2.671 46 S HA 0.139 4.609 4.470 0.001 0.000 0.272 46 S C 1.243 175.825 174.600 -0.030 0.000 1.174 46 S CA -0.757 57.469 58.200 0.042 0.000 1.004 46 S CB 1.238 64.505 63.200 0.113 0.000 1.077 46 S HN 0.763 nan 8.310 nan 0.000 0.553 47 R N -0.770 119.666 120.500 -0.107 0.000 2.170 47 R HA -0.135 4.205 4.340 0.001 0.000 0.242 47 R C 0.959 176.971 176.300 -0.481 0.000 1.145 47 R CA 1.711 57.608 56.100 -0.338 0.000 0.984 47 R CB -0.380 29.620 30.300 -0.501 0.000 0.869 47 R HN 0.811 nan 8.270 nan 0.000 0.455 48 Y N -0.977 119.331 120.300 0.013 0.000 2.558 48 Y HA 0.213 4.763 4.550 0.000 0.000 0.273 48 Y C 0.425 176.333 175.900 0.015 0.000 1.100 48 Y CA 0.011 58.119 58.100 0.013 0.000 1.276 48 Y CB 0.634 39.103 38.460 0.015 0.000 1.196 48 Y HN 0.122 nan 8.280 nan 0.000 0.527 49 Q N -0.839 119.053 119.800 0.153 0.000 2.756 49 Q HA 0.231 4.571 4.340 0.001 0.000 0.295 49 Q C -2.035 174.020 176.000 0.091 0.000 0.903 49 Q CA -0.975 54.896 55.803 0.112 0.000 0.768 49 Q CB 1.582 30.393 28.738 0.121 0.000 1.472 49 Q HN 0.002 nan 8.270 nan 0.000 0.416 50 D N 0.892 121.345 120.400 0.088 0.000 2.312 50 D HA 0.410 5.050 4.640 0.001 0.000 0.252 50 D C -0.866 175.518 176.300 0.140 0.000 1.150 50 D CA -0.083 53.977 54.000 0.099 0.000 0.870 50 D CB 0.618 41.490 40.800 0.120 0.000 1.153 50 D HN 0.424 nan 8.370 nan 0.000 0.457 51 I N 4.563 125.230 120.570 0.162 0.000 2.355 51 I HA 0.290 4.461 4.170 0.001 0.000 0.288 51 I C -0.873 175.416 176.117 0.287 0.000 0.999 51 I CA -1.095 60.327 61.300 0.202 0.000 1.163 51 I CB 1.341 39.477 38.000 0.227 0.000 1.316 51 I HN 0.270 nan 8.210 nan 0.000 0.454 52 L N 8.525 129.866 121.223 0.197 0.000 2.362 52 L HA 0.753 5.093 4.340 0.001 0.000 0.275 52 L C -1.141 175.727 176.870 -0.003 0.000 0.998 52 L CA -0.398 54.513 54.840 0.118 0.000 0.820 52 L CB 1.895 43.934 42.059 -0.033 0.000 1.270 52 L HN 0.321 nan 8.230 nan 0.000 0.415 53 V N 5.731 125.620 119.914 -0.041 0.000 2.638 53 V HA 0.643 4.763 4.120 0.001 0.000 0.306 53 V C -0.812 175.168 176.094 -0.190 0.000 1.052 53 V CA -0.453 61.712 62.300 -0.225 0.000 0.885 53 V CB 1.539 33.131 31.823 -0.386 0.000 0.999 53 V HN 0.704 nan 8.190 nan 0.000 0.424 54 F N 1.464 121.256 119.950 -0.263 0.000 2.613 54 F HA 0.760 5.287 4.527 0.000 0.000 0.310 54 F C -0.594 175.116 175.800 -0.149 0.000 1.085 54 F CA -1.352 56.520 58.000 -0.212 0.000 0.945 54 F CB 1.663 40.547 39.000 -0.194 0.000 1.298 54 F HN 0.453 nan 8.300 nan 0.000 0.455 55 R N 2.470 123.016 120.500 0.076 0.000 2.267 55 R HA 0.510 4.850 4.340 0.001 0.000 0.319 55 R C -0.341 176.091 176.300 0.219 0.000 1.067 55 R CA -0.095 56.039 56.100 0.056 0.000 0.936 55 R CB 0.695 31.028 30.300 0.055 0.000 1.006 55 R HN 0.991 nan 8.270 nan 0.000 0.452 56 S N 2.825 118.624 115.700 0.164 0.000 2.672 56 S HA 0.170 4.640 4.470 0.001 0.000 0.276 56 S C 0.891 175.556 174.600 0.109 0.000 1.207 56 S CA -0.818 57.538 58.200 0.259 0.000 1.002 56 S CB 1.802 65.174 63.200 0.285 0.000 0.998 56 S HN 0.758 nan 8.310 nan 0.000 0.542 57 K N 0.324 120.751 120.400 0.045 0.000 2.057 57 K HA -0.067 4.253 4.320 0.001 0.000 0.207 57 K C 1.687 178.303 176.600 0.026 0.000 1.049 57 K CA 1.988 58.272 56.287 -0.006 0.000 0.931 57 K CB -0.422 32.025 32.500 -0.088 0.000 0.714 57 K HN 0.901 nan 8.250 nan 0.000 0.440 58 T N -3.960 110.647 114.554 0.087 0.000 3.058 58 T HA 0.133 4.483 4.350 0.001 0.000 0.278 58 T C 0.604 175.270 174.700 -0.057 0.000 0.974 58 T CA -0.414 61.710 62.100 0.041 0.000 0.893 58 T CB -0.010 68.887 68.868 0.048 0.000 1.138 58 T HN 0.068 nan 8.240 nan 0.000 0.529 59 Y N 1.939 122.242 120.300 0.004 0.000 2.557 59 Y HA 0.541 5.092 4.550 0.001 0.000 0.247 59 Y C 1.730 177.611 175.900 -0.033 0.000 1.164 59 Y CA -0.314 57.781 58.100 -0.008 0.000 1.218 59 Y CB 0.656 39.107 38.460 -0.015 0.000 1.210 59 Y HN 0.542 nan 8.280 nan 0.000 0.529 60 G N 0.955 109.791 108.800 0.059 0.000 2.552 60 G HA2 -0.312 3.648 3.960 0.001 0.000 0.265 60 G HA3 -0.312 3.648 3.960 0.001 0.000 0.265 60 G C -0.311 174.572 174.900 -0.027 0.000 1.234 60 G CA -0.407 44.703 45.100 0.018 0.000 0.944 60 G HN 0.233 nan 8.290 nan 0.000 0.568 61 N N -0.290 118.380 118.700 -0.050 0.000 2.508 61 N HA 0.472 5.212 4.740 0.001 0.000 0.264 61 N C -0.066 175.290 175.510 -0.257 0.000 1.216 61 N CA 0.150 53.114 53.050 -0.143 0.000 0.943 61 N CB 1.454 39.911 38.487 -0.051 0.000 1.113 61 N HN 0.698 nan 8.380 nan 0.000 0.447 62 V N 2.378 121.976 119.914 -0.526 0.000 2.577 62 V HA 0.288 4.408 4.120 0.001 0.000 0.303 62 V C -0.461 175.298 176.094 -0.560 0.000 1.042 62 V CA -0.900 61.018 62.300 -0.637 0.000 0.872 62 V CB 1.847 32.989 31.823 -1.135 0.000 0.998 62 V HN 0.424 nan 8.190 nan 0.000 0.423 63 L N 6.841 127.884 121.223 -0.300 0.000 2.275 63 L HA 0.757 5.097 4.340 0.001 0.000 0.288 63 L C -0.562 176.222 176.870 -0.142 0.000 1.046 63 L CA 0.227 54.958 54.840 -0.182 0.000 0.805 63 L CB 1.506 43.523 42.059 -0.070 0.000 1.193 63 L HN 0.460 nan 8.230 nan 0.000 0.426 64 V N 6.673 126.518 119.914 -0.115 0.000 2.483 64 V HA 0.456 4.577 4.120 0.001 0.000 0.297 64 V C -0.294 175.827 176.094 0.045 0.000 1.027 64 V CA -0.567 61.707 62.300 -0.044 0.000 0.855 64 V CB 1.627 33.343 31.823 -0.178 0.000 0.995 64 V HN 0.602 nan 8.190 nan 0.000 0.424 65 L N 3.887 125.160 121.223 0.084 0.000 2.305 65 L HA 0.569 4.910 4.340 0.001 0.000 0.284 65 L C 0.047 176.986 176.870 0.115 0.000 1.013 65 L CA -0.652 54.247 54.840 0.097 0.000 0.819 65 L CB 1.409 43.514 42.059 0.077 0.000 1.227 65 L HN 0.630 nan 8.230 nan 0.000 0.417 66 D N 3.481 123.952 120.400 0.119 0.000 2.701 66 D HA -0.211 4.429 4.640 0.001 0.000 0.235 66 D C 1.228 177.612 176.300 0.140 0.000 1.155 66 D CA 1.506 55.574 54.000 0.114 0.000 0.649 66 D CB -0.694 40.153 40.800 0.078 0.000 1.050 66 D HN 1.108 nan 8.370 nan 0.000 0.425 67 G N -2.273 106.646 108.800 0.198 0.000 2.184 67 G HA2 -0.329 3.632 3.960 0.001 0.000 0.264 67 G HA3 -0.329 3.632 3.960 0.001 0.000 0.264 67 G C 0.400 175.515 174.900 0.359 0.000 0.975 67 G CA 0.372 45.649 45.100 0.295 0.000 0.642 67 G HN 0.611 nan 8.290 nan 0.000 0.536 68 V N 1.970 122.052 119.914 0.281 0.000 2.427 68 V HA 0.499 4.619 4.120 0.001 0.000 0.286 68 V C 1.079 177.331 176.094 0.263 0.000 1.034 68 V CA -0.867 61.632 62.300 0.331 0.000 0.893 68 V CB 1.621 33.616 31.823 0.287 0.000 0.982 68 V HN 0.315 nan 8.190 nan 0.000 0.452 69 I N 4.766 125.515 120.570 0.298 0.000 2.598 69 I HA 0.020 4.191 4.170 0.001 0.000 0.284 69 I C 1.246 177.470 176.117 0.178 0.000 1.140 69 I CA 0.182 61.595 61.300 0.188 0.000 1.420 69 I CB 0.647 38.760 38.000 0.188 0.000 1.387 69 I HN 0.693 nan 8.210 nan 0.000 0.553 70 Q N 5.306 125.167 119.800 0.101 0.000 2.287 70 Q HA 0.137 4.477 4.340 0.001 0.000 0.201 70 Q C 0.253 176.309 176.000 0.093 0.000 0.946 70 Q CA 0.728 56.594 55.803 0.106 0.000 0.868 70 Q CB 0.431 29.196 28.738 0.045 0.000 0.967 70 Q HN 0.869 nan 8.270 nan 0.000 0.516 71 C N -0.949 118.340 119.300 -0.018 0.000 3.285 71 C HA 0.784 5.244 4.460 0.001 0.000 0.325 71 C C -0.208 174.709 174.990 -0.121 0.000 1.304 71 C CA -1.028 57.936 59.018 -0.090 0.000 1.319 71 C CB 1.202 28.919 27.740 -0.038 0.000 1.640 71 C HN 0.363 nan 8.230 nan 0.000 0.477 72 T N -2.284 112.202 114.554 -0.113 0.000 2.893 72 T HA 0.524 4.874 4.350 0.001 0.000 0.291 72 T C 0.380 175.078 174.700 -0.002 0.000 1.028 72 T CA -0.362 61.703 62.100 -0.058 0.000 0.995 72 T CB 1.609 70.497 68.868 0.034 0.000 1.051 72 T HN 0.786 nan 8.240 nan 0.000 0.470 73 E N 0.645 120.852 120.200 0.012 0.000 2.204 73 E HA -0.147 4.204 4.350 0.001 0.000 0.195 73 E C 2.108 178.758 176.600 0.083 0.000 0.990 73 E CA 0.644 57.070 56.400 0.043 0.000 0.821 73 E CB 0.037 29.756 29.700 0.032 0.000 0.750 73 E HN 0.641 nan 8.360 nan 0.000 0.477 74 R N 1.315 121.864 120.500 0.082 0.000 2.090 74 R HA -0.133 4.208 4.340 0.001 0.000 0.228 74 R C 1.162 177.562 176.300 0.166 0.000 1.110 74 R CA 1.913 58.056 56.100 0.071 0.000 0.973 74 R CB 0.196 30.420 30.300 -0.126 0.000 0.869 74 R HN 0.168 nan 8.270 nan 0.000 0.440 75 D N -0.671 119.772 120.400 0.073 0.000 2.500 75 D HA -0.077 4.563 4.640 0.001 0.000 0.217 75 D C 1.051 177.126 176.300 -0.376 0.000 1.159 75 D CA 0.170 54.066 54.000 -0.172 0.000 0.828 75 D CB 0.110 40.851 40.800 -0.098 0.000 1.039 75 D HN 0.385 nan 8.370 nan 0.000 0.512 76 E N 1.260 121.377 120.200 -0.139 0.000 2.171 76 E HA -0.259 4.091 4.350 0.001 0.000 0.197 76 E C 1.786 178.343 176.600 -0.072 0.000 0.997 76 E CA 1.450 57.792 56.400 -0.095 0.000 0.810 76 E CB -1.449 28.256 29.700 0.007 0.000 0.738 76 E HN 0.463 nan 8.360 nan 0.000 0.467 77 F N 2.063 122.031 119.950 0.029 0.000 2.154 77 F HA -0.204 4.324 4.527 0.001 0.000 0.301 77 F C 2.155 177.967 175.800 0.019 0.000 1.087 77 F CA 1.321 59.346 58.000 0.041 0.000 1.274 77 F CB -1.322 37.714 39.000 0.061 0.000 1.009 77 F HN 0.100 nan 8.300 nan 0.000 0.485 78 S N 0.191 115.453 115.700 -0.729 0.000 2.351 78 S HA -0.319 4.151 4.470 0.001 0.000 0.220 78 S C 1.963 176.321 174.600 -0.403 0.000 1.035 78 S CA 1.259 59.033 58.200 -0.710 0.000 1.031 78 S CB -1.753 60.850 63.200 -0.994 0.000 0.928 78 S HN 0.615 nan 8.310 nan 0.000 0.433 79 Y N 2.144 122.259 120.300 -0.309 0.000 2.242 79 Y HA -0.088 4.463 4.550 0.000 0.000 0.291 79 Y C 2.669 178.553 175.900 -0.027 0.000 1.137 79 Y CA 1.851 59.932 58.100 -0.032 0.000 1.181 79 Y CB -0.504 38.016 38.460 0.100 0.000 0.989 79 Y HN 0.191 nan 8.280 nan 0.000 0.527 80 Q N 0.659 120.482 119.800 0.039 0.000 2.046 80 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 80 Q C 2.119 178.047 176.000 -0.121 0.000 0.975 80 Q CA 2.181 57.970 55.803 -0.024 0.000 0.836 80 Q CB -0.187 28.595 28.738 0.073 0.000 0.896 80 Q HN 0.617 nan 8.270 nan 0.000 0.428 81 E N -0.830 119.340 120.200 -0.049 0.000 2.077 81 E HA -0.163 4.187 4.350 0.001 0.000 0.193 81 E C 1.814 178.302 176.600 -0.187 0.000 0.989 81 E CA 1.028 57.405 56.400 -0.037 0.000 0.800 81 E CB -0.047 29.755 29.700 0.170 0.000 0.746 81 E HN 0.310 nan 8.360 nan 0.000 0.452 82 M N 0.296 119.742 119.600 -0.257 0.000 2.123 82 M HA -0.065 4.415 4.480 0.001 0.000 0.263 82 M C 2.512 178.328 176.300 -0.807 0.000 1.069 82 M CA 1.041 56.082 55.300 -0.432 0.000 1.133 82 M CB -0.592 31.741 32.600 -0.445 0.000 1.356 82 M HN 0.162 nan 8.290 nan 0.000 0.415 83 I N 0.199 120.205 120.570 -0.940 0.000 2.493 83 I HA -0.222 3.948 4.170 0.001 0.000 0.254 83 I C 2.233 178.038 176.117 -0.520 0.000 1.160 83 I CA 1.025 61.784 61.300 -0.902 0.000 1.445 83 I CB -0.011 37.540 38.000 -0.748 0.000 1.086 83 I HN 0.177 nan 8.210 nan 0.000 0.433 84 A N 0.460 123.030 122.820 -0.416 0.000 1.871 84 A HA -0.117 4.204 4.320 0.001 0.000 0.211 84 A C 1.918 179.291 177.584 -0.352 0.000 1.207 84 A CA 1.531 53.376 52.037 -0.320 0.000 0.620 84 A CB -0.722 18.133 19.000 -0.242 0.000 0.860 84 A HN 0.451 nan 8.150 nan 0.000 0.450 85 N N 0.065 118.509 118.700 -0.428 0.000 2.270 85 N HA 0.021 4.762 4.740 0.001 0.000 0.181 85 N C 1.551 176.881 175.510 -0.301 0.000 1.016 85 N CA 0.831 53.566 53.050 -0.526 0.000 0.870 85 N CB -0.291 37.457 38.487 -1.231 0.000 0.979 85 N HN 0.411 nan 8.380 nan 0.000 0.431 86 L N 0.943 121.999 121.223 -0.279 0.000 1.971 86 L HA -0.161 4.180 4.340 0.001 0.000 0.215 86 L C -0.570 176.351 176.870 0.085 0.000 1.072 86 L CA 1.551 56.311 54.840 -0.133 0.000 0.758 86 L CB -1.498 40.341 42.059 -0.366 0.000 0.889 86 L HN 0.254 nan 8.230 nan 0.000 0.433 87 P HA -0.146 nan 4.420 nan 0.000 0.217 87 P C 1.968 179.322 177.300 0.090 0.000 1.154 87 P CA 1.464 64.622 63.100 0.097 0.000 0.841 87 P CB 0.089 31.783 31.700 -0.011 0.000 0.788 88 L N -0.444 120.735 121.223 -0.073 0.000 2.046 88 L HA -0.125 4.215 4.340 0.001 0.000 0.208 88 L C 2.577 179.464 176.870 0.028 0.000 1.077 88 L CA 1.490 56.235 54.840 -0.159 0.000 0.747 88 L CB -1.000 40.700 42.059 -0.600 0.000 0.896 88 L HN 0.014 nan 8.230 nan 0.000 0.432 89 C N -1.270 118.101 119.300 0.120 0.000 2.576 89 C HA 0.031 4.491 4.460 0.001 0.000 0.267 89 C C 2.382 177.488 174.990 0.194 0.000 1.364 89 C CA 0.239 59.380 59.018 0.204 0.000 1.723 89 C CB -0.872 27.040 27.740 0.287 0.000 1.778 89 C HN 0.369 nan 8.230 nan 0.000 0.572 90 S N -1.091 114.761 115.700 0.254 0.000 2.557 90 S HA 0.088 4.558 4.470 0.001 0.000 0.223 90 S C 0.182 174.836 174.600 0.090 0.000 0.969 90 S CA 0.063 58.379 58.200 0.195 0.000 0.927 90 S CB -0.316 63.127 63.200 0.406 0.000 0.806 90 S HN 0.713 nan 8.310 nan 0.000 0.489 91 H N 1.826 120.915 119.070 0.032 0.000 2.529 91 H HA 0.290 4.847 4.556 0.000 0.000 0.348 91 H C -2.398 172.933 175.328 0.005 0.000 1.079 91 H CA -1.859 54.192 56.048 0.005 0.000 1.198 91 H CB 2.386 32.159 29.762 0.018 0.000 1.521 91 H HN -0.090 nan 8.280 nan 0.000 0.514 92 P HA -0.071 nan 4.420 nan 0.000 0.223 92 P C 0.083 177.484 177.300 0.167 0.000 1.151 92 P CA 0.878 64.008 63.100 0.050 0.000 0.787 92 P CB 0.704 32.373 31.700 -0.051 0.000 0.788 93 N N -0.896 118.034 118.700 0.383 0.000 2.884 93 N HA 0.166 4.907 4.740 0.001 0.000 0.211 93 N C -3.075 172.508 175.510 0.121 0.000 1.442 93 N CA -1.561 51.623 53.050 0.222 0.000 0.757 93 N CB 0.541 39.112 38.487 0.140 0.000 1.461 93 N HN -0.088 nan 8.380 nan 0.000 0.557 94 P HA 0.340 nan 4.420 nan 0.000 0.287 94 P C 0.018 177.232 177.300 -0.143 0.000 1.307 94 P CA -0.123 62.763 63.100 -0.357 0.000 0.777 94 P CB 1.447 32.929 31.700 -0.363 0.000 0.883 95 R N 1.317 121.751 120.500 -0.111 0.000 2.225 95 R HA 0.121 4.461 4.340 0.001 0.000 0.194 95 R C 0.122 176.414 176.300 -0.012 0.000 0.949 95 R CA 0.266 56.345 56.100 -0.034 0.000 1.088 95 R CB 0.437 30.732 30.300 -0.009 0.000 1.106 95 R HN 0.212 nan 8.270 nan 0.000 0.566 96 K N 1.438 121.837 120.400 -0.001 0.000 2.358 96 K HA 0.498 4.818 4.320 0.001 0.000 0.260 96 K C -0.720 175.981 176.600 0.168 0.000 0.956 96 K CA -0.506 55.835 56.287 0.090 0.000 0.834 96 K CB 2.543 35.090 32.500 0.079 0.000 1.102 96 K HN -0.098 nan 8.250 nan 0.000 0.431 97 V N 2.734 122.734 119.914 0.144 0.000 2.680 97 V HA 0.585 4.706 4.120 0.001 0.000 0.309 97 V C -0.933 175.107 176.094 -0.091 0.000 1.052 97 V CA -1.046 61.264 62.300 0.017 0.000 0.908 97 V CB 1.892 33.674 31.823 -0.068 0.000 1.001 97 V HN 0.706 nan 8.190 nan 0.000 0.431 98 L N 5.429 126.436 121.223 -0.360 0.000 2.356 98 L HA 0.685 5.025 4.340 0.001 0.000 0.277 98 L C -0.847 175.839 176.870 -0.306 0.000 0.996 98 L CA 0.071 54.571 54.840 -0.568 0.000 0.822 98 L CB 1.363 42.674 42.059 -1.247 0.000 1.256 98 L HN 0.558 nan 8.230 nan 0.000 0.413 99 I N 6.043 126.483 120.570 -0.217 0.000 2.354 99 I HA 0.408 4.578 4.170 0.001 0.000 0.292 99 I C -0.526 175.518 176.117 -0.122 0.000 0.989 99 I CA -0.600 60.614 61.300 -0.143 0.000 1.188 99 I CB 1.516 39.447 38.000 -0.115 0.000 1.342 99 I HN 0.397 nan 8.210 nan 0.000 0.457 100 I N 5.170 125.703 120.570 -0.061 0.000 2.359 100 I HA 0.548 4.719 4.170 0.001 0.000 0.294 100 I C 0.935 177.042 176.117 -0.017 0.000 0.987 100 I CA 0.194 61.477 61.300 -0.030 0.000 1.225 100 I CB 0.642 38.690 38.000 0.080 0.000 1.366 100 I HN 0.911 nan 8.210 nan 0.000 0.466 101 G N 4.818 113.598 108.800 -0.034 0.000 2.509 101 G HA2 -0.017 3.943 3.960 0.001 0.000 0.256 101 G HA3 -0.017 3.943 3.960 0.001 0.000 0.256 101 G C 0.629 175.531 174.900 0.004 0.000 1.152 101 G CA 0.232 45.324 45.100 -0.014 0.000 0.951 101 G HN 1.727 nan 8.290 nan 0.000 0.559 102 G N -0.866 107.952 108.800 0.031 0.000 2.176 102 G HA2 0.154 4.114 3.960 0.001 0.000 0.252 102 G HA3 0.154 4.114 3.960 0.001 0.000 0.252 102 G C 2.062 177.000 174.900 0.063 0.000 1.024 102 G CA 1.199 46.318 45.100 0.031 0.000 0.755 102 G HN 2.364 nan 8.290 nan 0.000 0.507 103 G N 0.938 109.791 108.800 0.088 0.000 2.475 103 G HA2 -0.109 3.852 3.960 0.001 0.000 0.220 103 G HA3 -0.109 3.852 3.960 0.001 0.000 0.220 103 G C 1.270 176.296 174.900 0.209 0.000 1.125 103 G CA 1.717 46.903 45.100 0.144 0.000 0.755 103 G HN 0.867 nan 8.290 nan 0.000 0.565 104 D N -1.250 119.233 120.400 0.138 0.000 2.312 104 D HA 0.238 4.878 4.640 0.001 0.000 0.211 104 D C 1.888 178.274 176.300 0.143 0.000 0.964 104 D CA 1.110 55.196 54.000 0.143 0.000 0.877 104 D CB -0.314 40.539 40.800 0.090 0.000 0.924 104 D HN 0.508 nan 8.370 nan 0.000 0.515 105 G N -0.626 108.166 108.800 -0.013 0.000 2.195 105 G HA2 -0.272 3.688 3.960 0.001 0.000 0.246 105 G HA3 -0.272 3.688 3.960 0.001 0.000 0.246 105 G C 1.238 176.009 174.900 -0.215 0.000 0.984 105 G CA 0.271 45.148 45.100 -0.371 0.000 0.633 105 G HN 0.640 nan 8.290 nan 0.000 0.525 106 G N 0.085 108.845 108.800 -0.066 0.000 2.403 106 G HA2 0.123 4.083 3.960 0.001 0.000 0.216 106 G HA3 0.123 4.083 3.960 0.001 0.000 0.216 106 G C 1.749 176.626 174.900 -0.039 0.000 1.154 106 G CA 1.955 47.041 45.100 -0.023 0.000 0.784 106 G HN 0.870 nan 8.290 nan 0.000 0.538 107 V N 0.711 120.598 119.914 -0.046 0.000 2.358 107 V HA -0.105 4.016 4.120 0.001 0.000 0.246 107 V C 2.654 178.683 176.094 -0.109 0.000 1.047 107 V CA 1.470 63.725 62.300 -0.075 0.000 1.035 107 V CB -0.415 31.367 31.823 -0.067 0.000 0.658 107 V HN 0.349 nan 8.190 nan 0.000 0.452 108 L N 0.721 121.856 121.223 -0.146 0.000 1.997 108 L HA -0.241 4.100 4.340 0.001 0.000 0.216 108 L C 2.600 179.394 176.870 -0.127 0.000 1.074 108 L CA 2.409 57.148 54.840 -0.169 0.000 0.763 108 L CB -0.851 41.034 42.059 -0.291 0.000 0.890 108 L HN 0.261 nan 8.230 nan 0.000 0.434 109 R N -0.807 119.619 120.500 -0.123 0.000 2.113 109 R HA -0.207 4.134 4.340 0.001 0.000 0.244 109 R C 2.045 178.324 176.300 -0.035 0.000 1.142 109 R CA 1.937 57.996 56.100 -0.068 0.000 0.953 109 R CB -0.223 30.048 30.300 -0.048 0.000 0.860 109 R HN 0.488 nan 8.270 nan 0.000 0.438 110 E N -0.002 120.176 120.200 -0.037 0.000 2.072 110 E HA -0.097 4.253 4.350 0.001 0.000 0.190 110 E C 2.165 178.766 176.600 0.002 0.000 0.982 110 E CA 0.980 57.370 56.400 -0.017 0.000 0.803 110 E CB -0.270 29.404 29.700 -0.044 0.000 0.755 110 E HN 0.212 nan 8.360 nan 0.000 0.453 111 V N 1.993 121.874 119.914 -0.054 0.000 2.332 111 V HA -0.212 3.908 4.120 0.001 0.000 0.248 111 V C 2.668 178.772 176.094 0.017 0.000 1.055 111 V CA 1.872 64.127 62.300 -0.075 0.000 1.038 111 V CB -0.825 30.926 31.823 -0.120 0.000 0.651 111 V HN 0.234 nan 8.190 nan 0.000 0.450 112 V N -1.905 118.012 119.914 0.005 0.000 3.141 112 V HA -0.102 4.019 4.120 0.001 0.000 0.265 112 V C 2.070 178.191 176.094 0.044 0.000 1.126 112 V CA 1.407 63.718 62.300 0.018 0.000 1.141 112 V CB -1.042 30.777 31.823 -0.008 0.000 0.743 112 V HN 0.511 nan 8.190 nan 0.000 0.492 113 K N -0.432 120.008 120.400 0.067 0.000 2.280 113 K HA -0.058 4.262 4.320 0.001 0.000 0.202 113 K C 0.276 176.878 176.600 0.003 0.000 1.047 113 K CA 0.851 57.156 56.287 0.031 0.000 0.942 113 K CB -0.298 32.206 32.500 0.007 0.000 0.739 113 K HN 0.600 nan 8.250 nan 0.000 0.457 114 H N 0.789 119.840 119.070 -0.033 0.000 2.878 114 H HA 0.047 4.603 4.556 0.001 0.000 0.290 114 H C -1.768 173.550 175.328 -0.017 0.000 1.065 114 H CA -1.857 54.176 56.048 -0.025 0.000 1.477 114 H CB 0.967 30.708 29.762 -0.035 0.000 1.484 114 H HN -0.063 nan 8.280 nan 0.000 0.504 115 P HA -0.196 nan 4.420 nan 0.000 0.218 115 P C 1.518 178.845 177.300 0.045 0.000 1.148 115 P CA 1.553 64.671 63.100 0.029 0.000 0.822 115 P CB 0.279 31.982 31.700 0.006 0.000 0.784 116 S N -1.250 114.491 115.700 0.068 0.000 2.399 116 S HA -0.071 4.400 4.470 0.001 0.000 0.231 116 S C 0.981 175.603 174.600 0.036 0.000 1.022 116 S CA 0.541 58.774 58.200 0.054 0.000 0.983 116 S CB -1.492 61.750 63.200 0.070 0.000 0.803 116 S HN -0.085 nan 8.310 nan 0.000 0.480 117 V N 2.792 122.733 119.914 0.045 0.000 2.446 117 V HA 0.155 4.275 4.120 0.001 0.000 0.276 117 V C 1.062 177.168 176.094 0.020 0.000 1.030 117 V CA 0.201 62.511 62.300 0.017 0.000 1.033 117 V CB 0.596 32.423 31.823 0.007 0.000 0.993 117 V HN 0.488 nan 8.190 nan 0.000 0.477 118 E N 2.437 122.646 120.200 0.016 0.000 2.201 118 E HA 0.085 4.435 4.350 0.001 0.000 0.193 118 E C 0.454 177.069 176.600 0.026 0.000 0.957 118 E CA 0.607 57.019 56.400 0.019 0.000 0.858 118 E CB 0.583 30.293 29.700 0.017 0.000 0.816 118 E HN 0.783 nan 8.360 nan 0.000 0.475 119 S N -0.152 115.568 115.700 0.033 0.000 2.540 119 S HA 0.562 5.032 4.470 0.001 0.000 0.275 119 S C -0.765 173.869 174.600 0.056 0.000 1.123 119 S CA -0.989 57.241 58.200 0.049 0.000 0.907 119 S CB 2.243 65.484 63.200 0.067 0.000 1.081 119 S HN -0.092 nan 8.310 nan 0.000 0.476 120 V N 2.528 122.468 119.914 0.043 0.000 2.407 120 V HA 0.437 4.557 4.120 0.001 0.000 0.291 120 V C -0.396 175.720 176.094 0.037 0.000 1.018 120 V CA -0.702 61.610 62.300 0.020 0.000 0.842 120 V CB 1.533 33.340 31.823 -0.028 0.000 0.996 120 V HN 0.859 nan 8.190 nan 0.000 0.426 121 V N 4.946 124.893 119.914 0.055 0.000 2.498 121 V HA 0.377 4.497 4.120 0.001 0.000 0.279 121 V C 0.071 176.122 176.094 -0.072 0.000 1.048 121 V CA -0.228 62.096 62.300 0.041 0.000 0.967 121 V CB 1.416 33.332 31.823 0.156 0.000 0.988 121 V HN 0.963 nan 8.190 nan 0.000 0.473 122 Q N 3.525 123.286 119.800 -0.065 0.000 2.331 122 Q HA 0.462 4.802 4.340 0.001 0.000 0.267 122 Q C -1.157 174.749 176.000 -0.157 0.000 1.006 122 Q CA -0.468 55.273 55.803 -0.103 0.000 0.818 122 Q CB 1.703 30.419 28.738 -0.036 0.000 1.276 122 Q HN 0.834 nan 8.270 nan 0.000 0.450 123 C N 4.579 123.718 119.300 -0.269 0.000 2.264 123 C HA 0.573 5.033 4.460 0.001 0.000 0.322 123 C C -0.767 174.123 174.990 -0.166 0.000 1.210 123 C CA -0.295 58.520 59.018 -0.338 0.000 1.539 123 C CB 0.025 27.273 27.740 -0.820 0.000 2.167 123 C HN 0.930 nan 8.230 nan 0.000 0.463 124 E N 4.152 124.291 120.200 -0.102 0.000 2.187 124 E HA 0.368 4.718 4.350 0.001 0.000 0.268 124 E C 0.228 176.764 176.600 -0.107 0.000 0.896 124 E CA -0.509 55.846 56.400 -0.074 0.000 0.766 124 E CB 1.147 30.839 29.700 -0.013 0.000 1.142 124 E HN 0.689 nan 8.360 nan 0.000 0.408 125 I N 2.318 122.787 120.570 -0.168 0.000 2.406 125 I HA 0.022 4.193 4.170 0.001 0.000 0.249 125 I C 0.078 175.980 176.117 -0.358 0.000 1.122 125 I CA 0.781 61.890 61.300 -0.319 0.000 1.431 125 I CB 0.520 38.233 38.000 -0.478 0.000 1.087 125 I HN 0.489 nan 8.210 nan 0.000 0.424 126 D N 0.911 121.189 120.400 -0.203 0.000 2.462 126 D HA 0.091 4.731 4.640 0.001 0.000 0.249 126 D C 0.808 177.125 176.300 0.027 0.000 1.117 126 D CA -0.102 53.882 54.000 -0.025 0.000 0.900 126 D CB 0.873 41.694 40.800 0.035 0.000 1.039 126 D HN 0.209 nan 8.370 nan 0.000 0.516 127 E N 1.152 121.376 120.200 0.041 0.000 2.219 127 E HA -0.188 4.162 4.350 0.001 0.000 0.198 127 E C 0.601 177.201 176.600 0.000 0.000 0.998 127 E CA 0.948 57.351 56.400 0.005 0.000 0.818 127 E CB 0.413 30.116 29.700 0.005 0.000 0.741 127 E HN 0.450 nan 8.360 nan 0.000 0.477 128 D N -0.196 120.229 120.400 0.042 0.000 2.183 128 D HA -0.093 4.547 4.640 0.001 0.000 0.203 128 D C 1.960 178.273 176.300 0.022 0.000 0.969 128 D CA 0.476 54.498 54.000 0.036 0.000 0.842 128 D CB -0.059 40.787 40.800 0.077 0.000 0.957 128 D HN 0.030 nan 8.370 nan 0.000 0.484 129 V N 1.350 121.286 119.914 0.037 0.000 2.332 129 V HA -0.235 3.886 4.120 0.001 0.000 0.248 129 V C 2.502 178.603 176.094 0.012 0.000 1.055 129 V CA 1.139 63.460 62.300 0.034 0.000 1.038 129 V CB -0.372 31.480 31.823 0.048 0.000 0.651 129 V HN 0.222 nan 8.190 nan 0.000 0.450 130 I N -0.426 120.129 120.570 -0.024 0.000 2.163 130 I HA -0.261 3.909 4.170 0.001 0.000 0.243 130 I C 2.735 178.767 176.117 -0.141 0.000 1.085 130 I CA 1.353 62.584 61.300 -0.114 0.000 1.347 130 I CB -0.469 37.386 38.000 -0.242 0.000 1.044 130 I HN 0.323 nan 8.210 nan 0.000 0.408 131 Q N 0.315 120.049 119.800 -0.111 0.000 2.119 131 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 131 Q C 2.457 178.396 176.000 -0.101 0.000 0.972 131 Q CA 1.232 56.969 55.803 -0.110 0.000 0.847 131 Q CB -0.631 28.058 28.738 -0.082 0.000 0.903 131 Q HN 0.392 nan 8.270 nan 0.000 0.433 132 V N 0.533 120.404 119.914 -0.072 0.000 2.358 132 V HA -0.200 3.921 4.120 0.001 0.000 0.246 132 V C 2.229 178.359 176.094 0.061 0.000 1.047 132 V CA 1.811 64.092 62.300 -0.031 0.000 1.035 132 V CB -0.568 31.201 31.823 -0.090 0.000 0.658 132 V HN 0.267 nan 8.190 nan 0.000 0.452 133 S N -0.581 115.143 115.700 0.039 0.000 2.383 133 S HA -0.190 4.280 4.470 0.001 0.000 0.227 133 S C 1.987 176.611 174.600 0.040 0.000 1.026 133 S CA 1.338 59.583 58.200 0.074 0.000 0.981 133 S CB -0.237 63.030 63.200 0.112 0.000 0.818 133 S HN 0.563 nan 8.310 nan 0.000 0.472 134 K N 1.048 121.435 120.400 -0.023 0.000 2.097 134 K HA -0.040 4.281 4.320 0.001 0.000 0.205 134 K C 2.236 178.764 176.600 -0.120 0.000 1.050 134 K CA 0.961 57.218 56.287 -0.049 0.000 0.938 134 K CB -0.057 32.383 32.500 -0.101 0.000 0.718 134 K HN 0.202 nan 8.250 nan 0.000 0.442 135 K N -0.163 120.101 120.400 -0.227 0.000 2.031 135 K HA -0.064 4.256 4.320 0.001 0.000 0.205 135 K C 1.208 177.499 176.600 -0.517 0.000 1.049 135 K CA 1.301 57.298 56.287 -0.484 0.000 0.939 135 K CB 0.131 32.142 32.500 -0.816 0.000 0.717 135 K HN 0.003 nan 8.250 nan 0.000 0.438 136 F N -0.104 119.822 119.950 -0.040 0.000 2.704 136 F HA 0.252 4.779 4.527 0.000 0.000 0.304 136 F C 0.367 176.148 175.800 -0.031 0.000 1.094 136 F CA -0.067 57.911 58.000 -0.037 0.000 1.275 136 F CB 0.657 39.626 39.000 -0.051 0.000 1.073 136 F HN -0.144 nan 8.300 nan 0.000 0.586 137 L N 2.369 123.665 121.223 0.121 0.000 2.839 137 L HA 0.272 4.612 4.340 0.001 0.000 0.259 137 L C -1.597 175.307 176.870 0.056 0.000 1.369 137 L CA -1.058 53.830 54.840 0.080 0.000 0.845 137 L CB 0.614 42.719 42.059 0.077 0.000 1.181 137 L HN -0.199 nan 8.230 nan 0.000 0.529 138 P HA -0.112 nan 4.420 nan 0.000 0.221 138 P C 1.459 178.779 177.300 0.033 0.000 1.150 138 P CA 1.101 64.216 63.100 0.024 0.000 0.800 138 P CB 0.398 32.100 31.700 0.004 0.000 0.787 139 G N -0.536 108.285 108.800 0.035 0.000 2.484 139 G HA2 -0.117 3.844 3.960 0.001 0.000 0.218 139 G HA3 -0.117 3.844 3.960 0.001 0.000 0.218 139 G C 1.482 176.405 174.900 0.038 0.000 1.130 139 G CA 0.455 45.576 45.100 0.034 0.000 0.784 139 G HN 0.221 nan 8.290 nan 0.000 0.543 140 M N 0.262 119.889 119.600 0.045 0.000 2.556 140 M HA 0.260 4.740 4.480 0.001 0.000 0.259 140 M C 2.792 179.112 176.300 0.032 0.000 1.175 140 M CA 0.878 56.201 55.300 0.039 0.000 1.202 140 M CB 0.174 32.805 32.600 0.052 0.000 1.298 140 M HN 0.155 nan 8.290 nan 0.000 0.492 141 A N 0.674 123.548 122.820 0.089 0.000 2.248 141 A HA -0.061 4.259 4.320 0.001 0.000 0.210 141 A C 2.039 179.719 177.584 0.160 0.000 1.174 141 A CA 0.625 52.782 52.037 0.199 0.000 0.750 141 A CB -1.017 18.124 19.000 0.235 0.000 0.780 141 A HN 0.475 nan 8.150 nan 0.000 0.478 142 I N 0.191 120.800 120.570 0.064 0.000 2.530 142 I HA -0.206 3.964 4.170 0.001 0.000 0.257 142 I C 2.209 178.330 176.117 0.007 0.000 1.179 142 I CA 1.463 62.786 61.300 0.040 0.000 1.440 142 I CB -1.094 36.918 38.000 0.020 0.000 1.087 142 I HN 0.375 nan 8.210 nan 0.000 0.440 143 G N -0.124 108.632 108.800 -0.072 0.000 2.469 143 G HA2 -0.308 3.652 3.960 0.001 0.000 0.220 143 G HA3 -0.308 3.652 3.960 0.001 0.000 0.220 143 G C 1.326 176.124 174.900 -0.170 0.000 1.136 143 G CA 0.600 45.595 45.100 -0.175 0.000 0.759 143 G HN 0.412 nan 8.290 nan 0.000 0.562 144 Y N 1.608 121.906 120.300 -0.004 0.000 2.639 144 Y HA -0.002 4.548 4.550 0.000 0.000 0.297 144 Y C 2.889 178.786 175.900 -0.005 0.000 1.151 144 Y CA 0.839 58.935 58.100 -0.006 0.000 1.335 144 Y CB 0.042 38.496 38.460 -0.011 0.000 0.994 144 Y HN 0.325 nan 8.280 nan 0.000 0.548 145 S N -2.305 113.462 115.700 0.112 0.000 2.558 145 S HA 0.043 4.513 4.470 0.001 0.000 0.217 145 S C 1.023 175.648 174.600 0.042 0.000 0.975 145 S CA -0.131 58.110 58.200 0.068 0.000 0.912 145 S CB -0.253 62.975 63.200 0.047 0.000 0.776 145 S HN 0.180 nan 8.310 nan 0.000 0.526 146 S N 2.170 117.887 115.700 0.028 0.000 2.549 146 S HA 0.191 4.661 4.470 0.001 0.000 0.286 146 S C 1.363 175.979 174.600 0.027 0.000 1.314 146 S CA 0.102 58.312 58.200 0.016 0.000 1.062 146 S CB 0.618 63.816 63.200 -0.004 0.000 0.865 146 S HN 0.614 nan 8.310 nan 0.000 0.498 147 S N 4.093 119.806 115.700 0.022 0.000 2.522 147 S HA 0.039 4.509 4.470 0.001 0.000 0.227 147 S C 1.214 175.829 174.600 0.026 0.000 0.986 147 S CA 0.227 58.442 58.200 0.025 0.000 0.929 147 S CB -0.232 62.980 63.200 0.020 0.000 0.769 147 S HN 0.815 nan 8.310 nan 0.000 0.529 148 K N 0.472 120.885 120.400 0.022 0.000 2.439 148 K HA 0.183 4.504 4.320 0.001 0.000 0.197 148 K C 0.321 176.939 176.600 0.030 0.000 1.041 148 K CA -0.031 56.270 56.287 0.023 0.000 0.970 148 K CB -0.349 32.160 32.500 0.015 0.000 0.773 148 K HN 0.335 nan 8.250 nan 0.000 0.479 149 L N 1.688 122.931 121.223 0.032 0.000 2.410 149 L HA 0.058 4.398 4.340 0.001 0.000 0.273 149 L C -0.608 176.299 176.870 0.062 0.000 1.152 149 L CA 0.971 55.837 54.840 0.043 0.000 0.855 149 L CB 1.068 43.160 42.059 0.055 0.000 1.129 149 L HN -0.146 nan 8.230 nan 0.000 0.463 150 T N 6.647 121.244 114.554 0.071 0.000 2.809 150 T HA 0.386 4.736 4.350 0.001 0.000 0.296 150 T C -0.778 173.978 174.700 0.093 0.000 1.015 150 T CA -0.305 61.850 62.100 0.091 0.000 0.954 150 T CB 0.634 69.571 68.868 0.115 0.000 0.950 150 T HN 0.482 nan 8.240 nan 0.000 0.450 151 L N 4.840 126.118 121.223 0.093 0.000 2.290 151 L HA 0.444 4.784 4.340 0.001 0.000 0.284 151 L C -0.264 176.654 176.870 0.080 0.000 1.078 151 L CA -0.072 54.819 54.840 0.084 0.000 0.815 151 L CB 0.246 42.356 42.059 0.086 0.000 1.162 151 L HN 0.613 nan 8.230 nan 0.000 0.435 152 H N 3.710 122.733 119.070 -0.078 0.000 2.622 152 H HA 0.556 5.112 4.556 0.000 0.000 0.363 152 H C -1.366 173.884 175.328 -0.130 0.000 1.151 152 H CA -0.729 55.251 56.048 -0.114 0.000 1.184 152 H CB 2.232 31.840 29.762 -0.257 0.000 1.643 152 H HN 0.430 nan 8.280 nan 0.000 0.531 153 V N 3.109 122.873 119.914 -0.250 0.000 2.435 153 V HA 0.607 4.728 4.120 0.001 0.000 0.290 153 V C 0.494 176.564 176.094 -0.040 0.000 1.030 153 V CA 0.402 62.627 62.300 -0.125 0.000 0.881 153 V CB 1.096 32.852 31.823 -0.111 0.000 0.983 153 V HN 1.069 nan 8.190 nan 0.000 0.445 154 G N 3.980 112.765 108.800 -0.025 0.000 2.357 154 G HA2 0.139 4.099 3.960 0.001 0.000 0.289 154 G HA3 0.139 4.099 3.960 0.001 0.000 0.289 154 G C -1.388 173.508 174.900 -0.006 0.000 1.302 154 G CA -0.586 44.525 45.100 0.017 0.000 0.936 154 G HN 0.744 nan 8.290 nan 0.000 0.513 155 D N 0.227 120.657 120.400 0.051 0.000 2.371 155 D HA 0.460 5.100 4.640 0.001 0.000 0.256 155 D C 1.623 178.022 176.300 0.164 0.000 1.193 155 D CA 1.097 55.137 54.000 0.066 0.000 0.881 155 D CB 0.904 41.769 40.800 0.108 0.000 1.143 155 D HN 0.828 nan 8.370 nan 0.000 0.473 156 G N 3.298 112.170 108.800 0.119 0.000 2.470 156 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 156 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 156 G C 1.177 176.292 174.900 0.358 0.000 1.121 156 G CA 0.219 45.449 45.100 0.216 0.000 0.766 156 G HN 0.586 nan 8.290 nan 0.000 0.553 157 F N 1.654 121.675 119.950 0.119 0.000 2.051 157 F HA -0.040 4.487 4.527 0.000 0.000 0.296 157 F C 2.644 178.566 175.800 0.203 0.000 1.122 157 F CA 1.847 59.955 58.000 0.180 0.000 1.201 157 F CB 0.071 39.096 39.000 0.041 0.000 0.978 157 F HN 0.073 nan 8.300 nan 0.000 0.472 158 E N 0.053 120.408 120.200 0.258 0.000 2.110 158 E HA -0.244 4.107 4.350 0.001 0.000 0.193 158 E C 2.134 178.795 176.600 0.102 0.000 0.988 158 E CA 1.262 57.738 56.400 0.127 0.000 0.804 158 E CB -1.092 28.732 29.700 0.207 0.000 0.745 158 E HN 0.537 nan 8.360 nan 0.000 0.458 159 F N 1.379 121.364 119.950 0.058 0.000 2.120 159 F HA -0.257 4.271 4.527 0.001 0.000 0.300 159 F C 2.400 178.199 175.800 -0.001 0.000 1.095 159 F CA 1.558 59.580 58.000 0.035 0.000 1.249 159 F CB -0.204 38.824 39.000 0.047 0.000 0.995 159 F HN -0.024 nan 8.300 nan 0.000 0.480 160 M N 1.043 120.635 119.600 -0.014 0.000 2.149 160 M HA -0.210 4.270 4.480 0.001 0.000 0.261 160 M C 1.901 178.058 176.300 -0.237 0.000 1.064 160 M CA 1.775 56.997 55.300 -0.131 0.000 1.102 160 M CB -0.569 32.014 32.600 -0.029 0.000 1.369 160 M HN 0.084 nan 8.290 nan 0.000 0.408 161 K N -0.711 119.551 120.400 -0.231 0.000 2.281 161 K HA -0.187 4.133 4.320 0.001 0.000 0.203 161 K C 1.833 178.321 176.600 -0.188 0.000 1.046 161 K CA 1.337 57.508 56.287 -0.193 0.000 0.938 161 K CB -0.291 32.113 32.500 -0.160 0.000 0.737 161 K HN 0.579 nan 8.250 nan 0.000 0.458 162 Q N 0.354 119.989 119.800 -0.274 0.000 2.369 162 Q HA 0.011 4.352 4.340 0.001 0.000 0.206 162 Q C 0.001 175.844 176.000 -0.262 0.000 0.963 162 Q CA 0.472 56.111 55.803 -0.272 0.000 0.894 162 Q CB 0.138 28.649 28.738 -0.378 0.000 0.965 162 Q HN 0.301 nan 8.270 nan 0.000 0.475 163 N N 1.018 119.559 118.700 -0.265 0.000 2.314 163 N HA 0.233 4.974 4.740 0.001 0.000 0.304 163 N C -1.230 174.208 175.510 -0.121 0.000 1.073 163 N CA -0.201 52.737 53.050 -0.187 0.000 0.822 163 N CB 1.935 40.367 38.487 -0.091 0.000 1.280 163 N HN 0.009 nan 8.380 nan 0.000 0.489 164 Q N 1.256 120.981 119.800 -0.126 0.000 2.263 164 Q HA 0.128 4.468 4.340 0.001 0.000 0.262 164 Q C -1.603 174.335 176.000 -0.103 0.000 0.984 164 Q CA -0.314 55.435 55.803 -0.089 0.000 0.813 164 Q CB 1.052 29.744 28.738 -0.076 0.000 1.299 164 Q HN 0.623 nan 8.270 nan 0.000 0.428 165 D N 2.309 122.666 120.400 -0.070 0.000 2.746 165 D HA -0.230 4.411 4.640 0.001 0.000 0.236 165 D C -0.441 175.776 176.300 -0.139 0.000 1.129 165 D CA 1.310 55.269 54.000 -0.067 0.000 0.691 165 D CB -0.812 39.955 40.800 -0.056 0.000 1.077 165 D HN 0.628 nan 8.370 nan 0.000 0.432 166 A N -0.873 121.802 122.820 -0.241 0.000 2.026 166 A HA 0.416 4.736 4.320 0.001 0.000 0.198 166 A C 0.408 177.605 177.584 -0.645 0.000 1.390 166 A CA 0.118 51.830 52.037 -0.542 0.000 0.915 166 A CB 0.431 18.890 19.000 -0.902 0.000 0.974 166 A HN 0.145 nan 8.150 nan 0.000 0.477 167 F N 0.490 120.436 119.950 -0.007 0.000 2.508 167 F HA 0.400 4.928 4.527 0.001 0.000 0.325 167 F C 0.575 176.369 175.800 -0.009 0.000 1.090 167 F CA -1.184 56.809 58.000 -0.012 0.000 0.945 167 F CB 1.366 40.362 39.000 -0.007 0.000 1.156 167 F HN 0.022 nan 8.300 nan 0.000 0.463 168 D N 0.984 121.464 120.400 0.132 0.000 2.162 168 D HA 0.020 4.660 4.640 0.001 0.000 0.203 168 D C 0.068 176.365 176.300 -0.005 0.000 0.967 168 D CA 1.486 55.481 54.000 -0.008 0.000 0.840 168 D CB 0.497 41.124 40.800 -0.289 0.000 0.972 168 D HN 0.088 nan 8.370 nan 0.000 0.482 169 V N 1.285 121.203 119.914 0.006 0.000 2.733 169 V HA 0.354 4.474 4.120 0.001 0.000 0.306 169 V C -0.500 175.568 176.094 -0.043 0.000 1.084 169 V CA -0.692 61.598 62.300 -0.018 0.000 0.905 169 V CB 2.761 34.525 31.823 -0.098 0.000 1.010 169 V HN -0.105 nan 8.190 nan 0.000 0.424 170 I N 5.396 125.933 120.570 -0.056 0.000 2.406 170 I HA 0.551 4.721 4.170 0.001 0.000 0.290 170 I C -0.836 175.218 176.117 -0.104 0.000 0.999 170 I CA -0.422 60.800 61.300 -0.131 0.000 1.124 170 I CB 1.971 39.891 38.000 -0.134 0.000 1.289 170 I HN 0.420 nan 8.210 nan 0.000 0.441 171 I N 5.115 125.617 120.570 -0.113 0.000 2.406 171 I HA 0.275 4.445 4.170 0.001 0.000 0.290 171 I C -0.246 175.850 176.117 -0.034 0.000 0.999 171 I CA -0.241 61.009 61.300 -0.083 0.000 1.124 171 I CB 1.982 39.913 38.000 -0.114 0.000 1.289 171 I HN 0.488 nan 8.210 nan 0.000 0.441 172 T N 3.475 118.044 114.554 0.024 0.000 2.832 172 T HA 0.137 4.487 4.350 0.001 0.000 0.313 172 T C -0.325 174.432 174.700 0.094 0.000 1.035 172 T CA -0.327 61.823 62.100 0.084 0.000 0.950 172 T CB 0.270 69.245 68.868 0.178 0.000 0.984 172 T HN 0.406 nan 8.240 nan 0.000 0.486 173 D N 3.456 123.904 120.400 0.080 0.000 2.518 173 D HA 0.234 4.874 4.640 0.001 0.000 0.230 173 D C 0.079 176.446 176.300 0.111 0.000 1.138 173 D CA -0.454 53.632 54.000 0.143 0.000 0.964 173 D CB 0.081 40.952 40.800 0.119 0.000 1.011 173 D HN 0.454 nan 8.370 nan 0.000 0.517 174 S N 0.737 116.495 115.700 0.097 0.000 2.608 174 S HA 0.797 5.267 4.470 0.001 0.000 0.291 174 S C 0.692 175.296 174.600 0.007 0.000 1.146 174 S CA -0.816 57.402 58.200 0.030 0.000 1.043 174 S CB 1.386 64.587 63.200 0.001 0.000 1.037 174 S HN 0.402 nan 8.310 nan 0.000 0.520 188 S N 0.452 116.317 115.700 0.276 0.000 2.419 188 S HA -0.190 4.281 4.470 0.001 0.000 0.233 188 S C 1.911 176.786 174.600 0.458 0.000 1.016 188 S CA 1.159 59.593 58.200 0.390 0.000 0.974 188 S CB -0.384 63.048 63.200 0.386 0.000 0.786 188 S HN 0.361 nan 8.310 nan 0.000 0.492 189 Y N 1.818 122.388 120.300 0.449 0.000 2.165 189 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 189 Y C 1.971 177.991 175.900 0.199 0.000 1.155 189 Y CA 1.153 59.453 58.100 0.333 0.000 1.164 189 Y CB -0.862 37.816 38.460 0.364 0.000 0.978 189 Y HN 0.212 nan 8.280 nan 0.000 0.513 190 Y N 0.259 120.702 120.300 0.239 0.000 2.207 190 Y HA -0.293 4.257 4.550 0.000 0.000 0.287 190 Y C 2.856 178.889 175.900 0.222 0.000 1.156 190 Y CA 2.068 60.324 58.100 0.260 0.000 1.182 190 Y CB -0.590 38.181 38.460 0.518 0.000 0.979 190 Y HN 0.219 nan 8.280 nan 0.000 0.521 191 Q N 0.583 120.581 119.800 0.330 0.000 2.119 191 Q HA -0.151 4.189 4.340 0.001 0.000 0.201 191 Q C 2.175 178.197 176.000 0.037 0.000 0.972 191 Q CA 1.293 57.177 55.803 0.135 0.000 0.847 191 Q CB -0.328 28.500 28.738 0.149 0.000 0.903 191 Q HN 0.551 nan 8.270 nan 0.000 0.433 192 L N -0.081 121.141 121.223 -0.002 0.000 2.012 192 L HA -0.220 4.120 4.340 0.001 0.000 0.210 192 L C 2.755 179.559 176.870 -0.111 0.000 1.073 192 L CA 1.216 55.997 54.840 -0.098 0.000 0.748 192 L CB -0.488 41.458 42.059 -0.188 0.000 0.891 192 L HN 0.240 nan 8.230 nan 0.000 0.431 193 M N -0.393 119.097 119.600 -0.184 0.000 2.108 193 M HA -0.258 4.223 4.480 0.001 0.000 0.261 193 M C 2.418 178.768 176.300 0.083 0.000 1.066 193 M CA 1.725 56.949 55.300 -0.126 0.000 1.107 193 M CB -0.454 31.983 32.600 -0.272 0.000 1.356 193 M HN 0.169 nan 8.290 nan 0.000 0.406 194 K N -0.031 120.477 120.400 0.180 0.000 2.044 194 K HA -0.172 4.148 4.320 0.001 0.000 0.210 194 K C 1.736 178.380 176.600 0.073 0.000 1.049 194 K CA 2.027 58.420 56.287 0.176 0.000 0.927 194 K CB -0.063 32.367 32.500 -0.117 0.000 0.713 194 K HN 0.270 nan 8.250 nan 0.000 0.443 195 T N 0.482 115.045 114.554 0.015 0.000 2.777 195 T HA -0.084 4.267 4.350 0.001 0.000 0.266 195 T C 1.843 176.549 174.700 0.009 0.000 1.040 195 T CA 1.236 63.333 62.100 -0.006 0.000 1.141 195 T CB -0.272 68.576 68.868 -0.033 0.000 0.868 195 T HN 0.414 nan 8.240 nan 0.000 0.444 196 A N 0.957 123.794 122.820 0.028 0.000 1.972 196 A HA 0.129 4.449 4.320 0.001 0.000 0.219 196 A C 1.133 178.806 177.584 0.148 0.000 1.169 196 A CA 0.783 52.872 52.037 0.086 0.000 0.635 196 A CB -0.717 18.367 19.000 0.141 0.000 0.810 196 A HN 0.457 nan 8.150 nan 0.000 0.446 197 L N 0.389 121.701 121.223 0.149 0.000 2.452 197 L HA 0.119 4.459 4.340 0.001 0.000 0.267 197 L C 0.648 177.577 176.870 0.099 0.000 1.188 197 L CA -0.445 54.494 54.840 0.164 0.000 0.821 197 L CB 0.592 42.766 42.059 0.190 0.000 1.102 197 L HN 0.267 nan 8.230 nan 0.000 0.470 198 K N 1.157 121.612 120.400 0.092 0.000 2.156 198 K HA -0.033 4.287 4.320 0.001 0.000 0.242 198 K C 1.223 177.872 176.600 0.081 0.000 1.033 198 K CA -0.064 56.260 56.287 0.062 0.000 0.878 198 K CB 0.400 32.937 32.500 0.062 0.000 1.057 198 K HN 0.674 nan 8.250 nan 0.000 0.505 199 E N 0.756 120.989 120.200 0.055 0.000 2.209 199 E HA -0.217 4.133 4.350 0.001 0.000 0.196 199 E C 0.190 176.826 176.600 0.060 0.000 0.993 199 E CA 1.729 58.157 56.400 0.048 0.000 0.819 199 E CB -0.055 29.659 29.700 0.023 0.000 0.745 199 E HN 0.568 nan 8.360 nan 0.000 0.477 200 D N 0.483 120.923 120.400 0.067 0.000 2.538 200 D HA 0.187 4.827 4.640 0.001 0.000 0.231 200 D C 0.544 176.902 176.300 0.096 0.000 1.229 200 D CA -0.176 53.847 54.000 0.038 0.000 0.828 200 D CB 0.015 40.793 40.800 -0.037 0.000 1.035 200 D HN 0.183 nan 8.370 nan 0.000 0.495 201 G N 0.268 109.173 108.800 0.175 0.000 2.569 201 G HA2 0.473 4.434 3.960 0.001 0.000 0.249 201 G HA3 0.473 4.434 3.960 0.001 0.000 0.249 201 G C 0.158 175.193 174.900 0.225 0.000 1.216 201 G CA -0.144 45.103 45.100 0.245 0.000 0.845 201 G HN 0.348 nan 8.290 nan 0.000 0.568 202 V N -0.635 119.430 119.914 0.252 0.000 3.001 202 V HA 0.891 5.012 4.120 0.001 0.000 0.314 202 V C -0.483 175.687 176.094 0.127 0.000 1.099 202 V CA -1.124 61.315 62.300 0.231 0.000 0.989 202 V CB 1.465 33.501 31.823 0.354 0.000 1.040 202 V HN 1.112 nan 8.190 nan 0.000 0.434 203 L N 1.200 122.454 121.223 0.051 0.000 2.350 203 L HA 1.022 5.362 4.340 0.001 0.000 0.260 203 L C -0.608 176.222 176.870 -0.067 0.000 1.015 203 L CA -0.580 54.240 54.840 -0.033 0.000 0.821 203 L CB 1.511 43.517 42.059 -0.088 0.000 1.370 203 L HN 1.006 nan 8.230 nan 0.000 0.416 204 C N 1.607 120.867 119.300 -0.067 0.000 2.446 204 C HA 0.866 5.326 4.460 0.001 0.000 0.329 204 C C -0.521 174.477 174.990 0.014 0.000 1.166 204 C CA -0.336 58.643 59.018 -0.064 0.000 1.341 204 C CB 0.087 27.744 27.740 -0.139 0.000 1.970 204 C HN 1.047 nan 8.230 nan 0.000 0.452 205 C N 4.553 123.920 119.300 0.112 0.000 2.561 205 C HA 0.492 4.953 4.460 0.001 0.000 0.319 205 C C 0.015 175.151 174.990 0.242 0.000 1.198 205 C CA -0.379 58.745 59.018 0.177 0.000 1.665 205 C CB 1.533 29.416 27.740 0.239 0.000 2.258 205 C HN 0.881 nan 8.230 nan 0.000 0.493 206 Q N 0.955 120.896 119.800 0.235 0.000 2.269 206 Q HA 0.150 4.490 4.340 0.001 0.000 0.300 206 Q C 0.750 176.820 176.000 0.117 0.000 1.070 206 Q CA 0.716 56.631 55.803 0.186 0.000 0.957 206 Q CB 0.617 29.466 28.738 0.186 0.000 1.131 206 Q HN 1.075 nan 8.270 nan 0.000 0.377 207 G N 3.626 112.436 108.800 0.018 0.000 3.596 207 G HA2 0.143 4.104 3.960 0.001 0.000 0.274 207 G HA3 0.143 4.104 3.960 0.001 0.000 0.274 207 G C -0.790 174.217 174.900 0.179 0.000 1.007 207 G CA -0.161 45.019 45.100 0.134 0.000 0.825 207 G HN 0.694 nan 8.290 nan 0.000 0.508 208 E N -1.356 118.895 120.200 0.086 0.000 7.817 208 E HA -0.184 4.167 4.350 0.001 0.000 0.463 208 E C -0.637 176.054 176.600 0.151 0.000 0.621 208 E CA 0.055 56.523 56.400 0.113 0.000 1.169 208 E CB -1.285 28.487 29.700 0.121 0.000 0.974 208 E HN 0.252 nan 8.360 nan 0.000 0.262 209 C N 3.675 123.058 119.300 0.139 0.000 2.576 209 C HA 0.157 4.617 4.460 0.001 0.000 0.401 209 C C 2.177 177.268 174.990 0.167 0.000 1.314 209 C CA 0.526 59.637 59.018 0.155 0.000 1.855 209 C CB -0.437 27.373 27.740 0.117 0.000 2.537 209 C HN 0.669 nan 8.230 nan 0.000 0.578 210 Q N 2.827 122.718 119.800 0.150 0.000 2.369 210 Q HA -0.116 4.224 4.340 0.001 0.000 0.206 210 Q C 1.006 177.074 176.000 0.112 0.000 0.963 210 Q CA 1.511 57.320 55.803 0.010 0.000 0.894 210 Q CB -0.085 28.547 28.738 -0.177 0.000 0.965 210 Q HN 0.943 nan 8.270 nan 0.000 0.475 211 W N 0.405 121.778 121.300 0.123 0.000 3.047 211 W HA 0.269 4.929 4.660 0.001 0.000 0.250 211 W C 1.367 177.864 176.519 -0.037 0.000 1.314 211 W CA 0.149 57.547 57.345 0.089 0.000 1.540 211 W CB 0.470 29.962 29.460 0.054 0.000 1.127 211 W HN 0.107 nan 8.180 nan 0.000 0.679 212 L N -2.291 119.010 121.223 0.131 0.000 2.694 212 L HA 0.172 4.512 4.340 0.001 0.000 0.228 212 L C 0.471 177.073 176.870 -0.446 0.000 1.048 212 L CA 0.493 55.254 54.840 -0.133 0.000 0.887 212 L CB 0.233 42.249 42.059 -0.071 0.000 1.265 212 L HN -0.104 nan 8.230 nan 0.000 0.492 213 H N 0.003 119.124 119.070 0.086 0.000 2.823 213 H HA 0.170 4.726 4.556 0.001 0.000 0.222 213 H C 0.688 176.014 175.328 -0.003 0.000 1.414 213 H CA -0.284 55.791 56.048 0.045 0.000 1.289 213 H CB 1.362 31.155 29.762 0.052 0.000 1.970 213 H HN 0.003 nan 8.280 nan 0.000 0.517 214 L N 1.851 123.107 121.223 0.054 0.000 2.083 214 L HA -0.131 4.209 4.340 0.001 0.000 0.209 214 L C 2.105 178.966 176.870 -0.014 0.000 1.083 214 L CA 2.057 56.890 54.840 -0.012 0.000 0.752 214 L CB -0.180 41.894 42.059 0.025 0.000 0.899 214 L HN 0.417 nan 8.230 nan 0.000 0.433 215 D N -0.698 119.718 120.400 0.027 0.000 2.149 215 D HA -0.269 4.371 4.640 0.001 0.000 0.198 215 D C 2.091 178.401 176.300 0.017 0.000 0.990 215 D CA 1.788 55.801 54.000 0.022 0.000 0.839 215 D CB -0.810 40.011 40.800 0.035 0.000 0.948 215 D HN 0.447 nan 8.370 nan 0.000 0.460 216 L N -0.166 121.081 121.223 0.041 0.000 2.141 216 L HA -0.009 4.331 4.340 0.001 0.000 0.209 216 L C 2.746 179.606 176.870 -0.017 0.000 1.094 216 L CA 0.578 55.426 54.840 0.013 0.000 0.763 216 L CB -0.346 41.719 42.059 0.010 0.000 0.908 216 L HN -0.012 nan 8.230 nan 0.000 0.437 217 I N 0.043 120.583 120.570 -0.050 0.000 2.252 217 I HA -0.287 3.883 4.170 0.001 0.000 0.245 217 I C 2.707 178.761 176.117 -0.104 0.000 1.102 217 I CA 1.243 62.464 61.300 -0.132 0.000 1.385 217 I CB -0.282 37.499 38.000 -0.364 0.000 1.064 217 I HN 0.215 nan 8.210 nan 0.000 0.414 218 K N 1.262 121.612 120.400 -0.083 0.000 2.032 218 K HA -0.253 4.067 4.320 0.001 0.000 0.209 218 K C 2.089 178.685 176.600 -0.007 0.000 1.048 218 K CA 2.136 58.396 56.287 -0.046 0.000 0.927 218 K CB -0.048 32.432 32.500 -0.032 0.000 0.712 218 K HN 0.522 nan 8.250 nan 0.000 0.441 219 E N -0.167 120.034 120.200 0.002 0.000 2.112 219 E HA -0.208 4.142 4.350 0.001 0.000 0.190 219 E C 2.080 178.711 176.600 0.052 0.000 0.979 219 E CA 0.824 57.241 56.400 0.029 0.000 0.814 219 E CB -0.276 29.435 29.700 0.017 0.000 0.762 219 E HN 0.137 nan 8.360 nan 0.000 0.460 220 M N 1.757 121.365 119.600 0.013 0.000 2.086 220 M HA -0.096 4.385 4.480 0.001 0.000 0.261 220 M C 2.384 178.710 176.300 0.042 0.000 1.067 220 M CA 1.673 56.974 55.300 0.002 0.000 1.116 220 M CB -0.383 32.189 32.600 -0.046 0.000 1.348 220 M HN 0.057 nan 8.290 nan 0.000 0.407 221 R N -0.540 119.978 120.500 0.030 0.000 2.083 221 R HA -0.218 4.123 4.340 0.001 0.000 0.237 221 R C 2.131 178.474 176.300 0.071 0.000 1.137 221 R CA 2.247 58.377 56.100 0.050 0.000 0.951 221 R CB -0.287 30.032 30.300 0.031 0.000 0.851 221 R HN 0.576 nan 8.270 nan 0.000 0.434 222 Q N -0.779 119.064 119.800 0.071 0.000 2.079 222 Q HA -0.187 4.153 4.340 0.001 0.000 0.200 222 Q C 1.939 177.992 176.000 0.087 0.000 0.974 222 Q CA 1.689 57.534 55.803 0.070 0.000 0.840 222 Q CB -0.225 28.552 28.738 0.066 0.000 0.898 222 Q HN 0.342 nan 8.270 nan 0.000 0.430 223 F N 0.676 120.622 119.950 -0.007 0.000 2.095 223 F HA -0.274 4.253 4.527 0.000 0.000 0.298 223 F C 2.097 177.911 175.800 0.023 0.000 1.104 223 F CA 1.281 59.278 58.000 -0.005 0.000 1.232 223 F CB -0.366 38.616 39.000 -0.030 0.000 0.987 223 F HN 0.063 nan 8.300 nan 0.000 0.475 224 C N 0.270 119.622 119.300 0.087 0.000 2.422 224 C HA -0.169 4.291 4.460 0.001 0.000 0.279 224 C C 2.652 177.728 174.990 0.144 0.000 1.305 224 C CA 1.115 60.217 59.018 0.139 0.000 1.757 224 C CB -1.338 26.500 27.740 0.163 0.000 1.962 224 C HN 0.557 nan 8.230 nan 0.000 0.499 225 Q N -0.232 119.611 119.800 0.071 0.000 2.291 225 Q HA -0.145 4.195 4.340 0.001 0.000 0.205 225 Q C 2.360 178.353 176.000 -0.012 0.000 0.970 225 Q CA 1.330 57.173 55.803 0.066 0.000 0.876 225 Q CB -0.185 28.586 28.738 0.055 0.000 0.935 225 Q HN 0.631 nan 8.270 nan 0.000 0.455 226 S N -0.311 115.317 115.700 -0.120 0.000 2.461 226 S HA 0.057 4.528 4.470 0.001 0.000 0.228 226 S C 1.567 176.021 174.600 -0.244 0.000 1.005 226 S CA 0.424 58.514 58.200 -0.182 0.000 0.942 226 S CB 0.198 63.251 63.200 -0.244 0.000 0.776 226 S HN 0.287 nan 8.310 nan 0.000 0.514 227 L N -0.756 120.280 121.223 -0.312 0.000 2.357 227 L HA 0.378 4.719 4.340 0.001 0.000 0.211 227 L C -0.422 176.136 176.870 -0.520 0.000 1.075 227 L CA 0.275 54.833 54.840 -0.470 0.000 0.830 227 L CB 0.150 41.808 42.059 -0.668 0.000 0.996 227 L HN 0.204 nan 8.230 nan 0.000 0.467 228 F N -0.626 119.312 119.950 -0.020 0.000 2.546 228 F HA 0.378 4.905 4.527 0.001 0.000 0.320 228 F C -1.575 174.246 175.800 0.034 0.000 1.076 228 F CA -1.973 56.047 58.000 0.034 0.000 0.928 228 F CB 0.717 39.773 39.000 0.093 0.000 1.189 228 F HN -0.294 nan 8.300 nan 0.000 0.465 229 P HA -0.009 nan 4.420 nan 0.000 0.225 229 P C -0.218 177.172 177.300 0.149 0.000 1.156 229 P CA 0.951 64.134 63.100 0.138 0.000 0.787 229 P CB 0.724 32.480 31.700 0.094 0.000 0.802 230 V N 0.371 120.411 119.914 0.211 0.000 2.612 230 V HA 0.304 4.424 4.120 0.001 0.000 0.301 230 V C -0.466 175.808 176.094 0.299 0.000 1.059 230 V CA -0.710 61.716 62.300 0.211 0.000 0.886 230 V CB 2.765 34.667 31.823 0.131 0.000 1.007 230 V HN -0.309 nan 8.190 nan 0.000 0.426 231 V N 3.333 123.402 119.914 0.258 0.000 2.709 231 V HA 0.981 5.101 4.120 0.001 0.000 0.308 231 V C 0.010 176.233 176.094 0.215 0.000 1.062 231 V CA -0.306 62.113 62.300 0.200 0.000 0.901 231 V CB 1.940 33.858 31.823 0.158 0.000 1.003 231 V HN 1.074 nan 8.190 nan 0.000 0.425 232 A N 3.429 126.343 122.820 0.156 0.000 2.566 232 A HA 0.894 5.214 4.320 0.001 0.000 0.292 232 A C -2.080 175.653 177.584 0.249 0.000 1.112 232 A CA -0.608 51.583 52.037 0.257 0.000 0.707 232 A CB 1.881 21.117 19.000 0.393 0.000 1.302 232 A HN 1.017 nan 8.150 nan 0.000 0.409 233 Y N 0.626 121.030 120.300 0.173 0.000 2.376 233 Y HA 0.682 5.232 4.550 0.001 0.000 0.340 233 Y C -0.103 175.782 175.900 -0.025 0.000 0.965 233 Y CA -0.144 57.997 58.100 0.068 0.000 1.078 233 Y CB 1.503 39.990 38.460 0.045 0.000 1.193 233 Y HN 1.105 nan 8.280 nan 0.000 0.452 234 A N 5.241 127.593 122.820 -0.781 0.000 2.435 234 A HA 0.836 5.157 4.320 0.001 0.000 0.296 234 A C -2.068 175.148 177.584 -0.612 0.000 1.147 234 A CA -0.579 50.943 52.037 -0.859 0.000 0.775 234 A CB 1.274 19.493 19.000 -1.301 0.000 1.340 234 A HN 1.010 nan 8.150 nan 0.000 0.427 235 Y N -1.774 118.282 120.300 -0.408 0.000 2.625 235 Y HA 0.676 5.226 4.550 0.000 0.000 0.338 235 Y C -0.558 175.376 175.900 0.057 0.000 1.123 235 Y CA -1.290 56.679 58.100 -0.219 0.000 1.046 235 Y CB 0.801 39.156 38.460 -0.174 0.000 1.299 235 Y HN 1.308 nan 8.280 nan 0.000 0.464 236 C N 0.262 119.608 119.300 0.077 0.000 2.994 236 C HA 0.918 5.378 4.460 0.001 0.000 0.304 236 C C 0.015 175.103 174.990 0.164 0.000 1.273 236 C CA -0.129 58.919 59.018 0.049 0.000 1.537 236 C CB 1.272 28.993 27.740 -0.032 0.000 2.001 236 C HN 1.236 nan 8.230 nan 0.000 0.471 237 T N -0.059 114.616 114.554 0.201 0.000 2.909 237 T HA 0.679 5.029 4.350 0.001 0.000 0.286 237 T C -0.618 174.099 174.700 0.030 0.000 1.002 237 T CA -0.385 61.831 62.100 0.194 0.000 1.074 237 T CB 1.094 70.119 68.868 0.260 0.000 0.984 237 T HN 1.634 nan 8.240 nan 0.000 0.495 238 I N 3.400 123.969 120.570 -0.002 0.000 2.686 238 I HA 0.307 4.477 4.170 0.001 0.000 0.280 238 I C -2.662 173.388 176.117 -0.112 0.000 1.322 238 I CA -2.008 59.210 61.300 -0.136 0.000 1.107 238 I CB 2.212 40.054 38.000 -0.262 0.000 1.366 238 I HN 0.381 nan 8.210 nan 0.000 0.443 239 P HA -0.143 nan 4.420 nan 0.000 0.216 239 P C 1.168 178.395 177.300 -0.122 0.000 1.150 239 P CA 1.874 64.959 63.100 -0.026 0.000 0.843 239 P CB 0.031 31.796 31.700 0.109 0.000 0.787 240 T N -6.188 108.232 114.554 -0.222 0.000 3.163 240 T HA 0.095 4.446 4.350 0.001 0.000 0.252 240 T C 0.202 174.771 174.700 -0.219 0.000 1.056 240 T CA -0.233 61.707 62.100 -0.267 0.000 0.947 240 T CB -0.673 67.995 68.868 -0.333 0.000 1.016 240 T HN -0.154 nan 8.240 nan 0.000 0.554 241 Y N 1.637 121.821 120.300 -0.193 0.000 2.376 241 Y HA 0.518 5.069 4.550 0.001 0.000 0.325 241 Y C -2.376 173.325 175.900 -0.332 0.000 1.199 241 Y CA -3.704 54.233 58.100 -0.271 0.000 1.206 241 Y CB 0.346 38.651 38.460 -0.257 0.000 1.229 241 Y HN -0.027 nan 8.280 nan 0.000 0.480 242 P HA -0.041 nan 4.420 nan 0.000 0.261 242 P C 0.297 177.431 177.300 -0.276 0.000 1.173 242 P CA 1.348 64.103 63.100 -0.575 0.000 0.760 242 P CB 0.416 31.375 31.700 -1.234 0.000 0.783 243 S N 1.982 117.553 115.700 -0.214 0.000 3.146 243 S HA -0.211 4.259 4.470 0.001 0.000 0.285 243 S C 1.240 175.765 174.600 -0.126 0.000 1.293 243 S CA 1.540 59.642 58.200 -0.164 0.000 1.137 243 S CB -2.045 61.086 63.200 -0.115 0.000 1.357 243 S HN 1.079 nan 8.310 nan 0.000 0.678 244 G N 0.395 109.146 108.800 -0.080 0.000 2.136 244 G HA2 -0.228 3.732 3.960 0.001 0.000 0.242 244 G HA3 -0.228 3.732 3.960 0.001 0.000 0.242 244 G C -0.359 174.568 174.900 0.046 0.000 0.989 244 G CA 1.114 46.195 45.100 -0.032 0.000 0.682 244 G HN 1.391 nan 8.290 nan 0.000 0.522 245 Q N -1.655 118.195 119.800 0.083 0.000 2.756 245 Q HA 0.824 5.164 4.340 0.001 0.000 0.295 245 Q C -1.337 174.745 176.000 0.137 0.000 0.903 245 Q CA -1.180 54.723 55.803 0.166 0.000 0.768 245 Q CB 1.740 30.649 28.738 0.284 0.000 1.472 245 Q HN 0.817 nan 8.270 nan 0.000 0.416 246 I N -0.274 120.363 120.570 0.112 0.000 2.908 246 I HA 0.728 4.898 4.170 0.001 0.000 0.300 246 I C -0.980 174.970 176.117 -0.278 0.000 1.385 246 I CA -0.639 60.633 61.300 -0.048 0.000 1.004 246 I CB 2.387 40.329 38.000 -0.097 0.000 1.309 246 I HN 0.897 nan 8.210 nan 0.000 0.449 247 G N 3.373 111.964 108.800 -0.348 0.000 2.601 247 G HA2 0.751 4.712 3.960 0.001 0.000 0.317 247 G HA3 0.751 4.712 3.960 0.001 0.000 0.317 247 G C -1.822 172.476 174.900 -1.003 0.000 1.246 247 G CA -0.412 44.296 45.100 -0.653 0.000 1.012 247 G HN 0.337 nan 8.290 nan 0.000 0.494 248 F N -0.805 118.931 119.950 -0.356 0.000 2.561 248 F HA 0.467 4.994 4.527 0.000 0.000 0.313 248 F C 0.024 175.727 175.800 -0.163 0.000 1.126 248 F CA -0.871 57.002 58.000 -0.212 0.000 0.918 248 F CB 2.610 41.434 39.000 -0.294 0.000 1.199 248 F HN 0.365 nan 8.300 nan 0.000 0.444 249 M N 4.698 124.400 119.600 0.169 0.000 2.146 249 M HA 0.584 5.065 4.480 0.001 0.000 0.357 249 M C -1.808 174.503 176.300 0.018 0.000 1.261 249 M CA -0.053 55.340 55.300 0.156 0.000 1.106 249 M CB 0.363 33.110 32.600 0.245 0.000 1.612 249 M HN 0.545 nan 8.290 nan 0.000 0.470 250 L N 5.429 126.559 121.223 -0.154 0.000 2.356 250 L HA 0.649 4.990 4.340 0.001 0.000 0.277 250 L C -1.310 175.296 176.870 -0.441 0.000 0.996 250 L CA -0.456 54.079 54.840 -0.509 0.000 0.822 250 L CB 1.859 43.261 42.059 -1.096 0.000 1.256 250 L HN 0.762 nan 8.230 nan 0.000 0.413 251 C N 1.300 120.416 119.300 -0.307 0.000 2.626 251 C HA 0.737 5.198 4.460 0.001 0.000 0.310 251 C C 0.042 175.016 174.990 -0.026 0.000 1.191 251 C CA -0.743 58.096 59.018 -0.298 0.000 1.517 251 C CB 1.871 28.966 27.740 -1.074 0.000 2.102 251 C HN 0.774 nan 8.230 nan 0.000 0.479 252 S N 0.606 116.402 115.700 0.158 0.000 2.526 252 S HA 0.445 4.915 4.470 0.001 0.000 0.293 252 S C 0.334 175.091 174.600 0.261 0.000 1.092 252 S CA -0.570 57.743 58.200 0.188 0.000 0.980 252 S CB 0.982 64.205 63.200 0.038 0.000 1.048 252 S HN 0.760 nan 8.310 nan 0.000 0.483 253 K N 1.738 122.299 120.400 0.269 0.000 2.426 253 K HA 0.119 4.439 4.320 0.001 0.000 0.193 253 K C 0.207 176.881 176.600 0.123 0.000 1.028 253 K CA 0.032 56.482 56.287 0.272 0.000 1.047 253 K CB 0.020 32.668 32.500 0.245 0.000 0.821 253 K HN 0.391 nan 8.250 nan 0.000 0.513 254 N N 2.044 120.779 118.700 0.058 0.000 2.437 254 N HA 0.054 4.794 4.740 0.001 0.000 0.243 254 N C -1.952 173.544 175.510 -0.023 0.000 1.041 254 N CA -2.244 50.798 53.050 -0.014 0.000 0.940 254 N CB 1.192 39.628 38.487 -0.085 0.000 1.133 254 N HN -0.118 nan 8.380 nan 0.000 0.506 255 P HA -0.023 nan 4.420 nan 0.000 0.230 255 P C 0.383 177.661 177.300 -0.037 0.000 1.158 255 P CA 0.703 63.801 63.100 -0.003 0.000 0.769 255 P CB 0.415 32.117 31.700 0.005 0.000 0.807 256 S N -1.291 114.370 115.700 -0.065 0.000 2.593 256 S HA 0.041 4.511 4.470 0.001 0.000 0.217 256 S C 0.818 175.335 174.600 -0.137 0.000 0.966 256 S CA 0.218 58.367 58.200 -0.085 0.000 0.914 256 S CB -0.622 62.530 63.200 -0.080 0.000 0.776 256 S HN 0.213 nan 8.310 nan 0.000 0.523 257 T N 3.942 118.379 114.554 -0.194 0.000 2.902 257 T HA 0.064 4.414 4.350 0.001 0.000 0.301 257 T C 0.093 174.591 174.700 -0.336 0.000 1.012 257 T CA 0.101 61.996 62.100 -0.341 0.000 1.151 257 T CB 0.129 68.663 68.868 -0.556 0.000 0.946 257 T HN 0.121 nan 8.240 nan 0.000 0.542 258 N N 2.543 121.052 118.700 -0.320 0.000 2.621 258 N HA 0.227 4.967 4.740 0.001 0.000 0.237 258 N C 0.182 175.536 175.510 -0.260 0.000 0.997 258 N CA -0.839 52.070 53.050 -0.235 0.000 0.918 258 N CB 0.084 38.479 38.487 -0.154 0.000 1.122 258 N HN 0.356 nan 8.380 nan 0.000 0.510 259 F N 1.707 121.568 119.950 -0.149 0.000 2.234 259 F HA -0.062 4.465 4.527 0.000 0.000 0.299 259 F C 2.038 177.568 175.800 -0.450 0.000 1.087 259 F CA 0.967 58.865 58.000 -0.171 0.000 1.340 259 F CB 0.054 38.994 39.000 -0.100 0.000 1.031 259 F HN 0.504 nan 8.300 nan 0.000 0.500 260 Q N -0.208 119.266 119.800 -0.544 0.000 2.167 260 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 260 Q C 0.621 176.527 176.000 -0.157 0.000 0.970 260 Q CA 1.013 56.414 55.803 -0.669 0.000 0.855 260 Q CB -0.117 28.358 28.738 -0.437 0.000 0.911 260 Q HN 0.138 nan 8.270 nan 0.000 0.438 261 E N 1.365 121.486 120.200 -0.131 0.000 2.102 261 E HA 0.189 4.539 4.350 0.001 0.000 0.263 261 E C -2.559 173.937 176.600 -0.173 0.000 0.894 261 E CA -3.147 53.183 56.400 -0.116 0.000 0.746 261 E CB 0.792 30.438 29.700 -0.090 0.000 1.129 261 E HN -0.095 nan 8.360 nan 0.000 0.416 262 P HA -0.073 nan 4.420 nan 0.000 0.267 262 P C 0.728 177.940 177.300 -0.146 0.000 1.209 262 P CA 0.001 62.891 63.100 -0.351 0.000 0.763 262 P CB 1.575 32.967 31.700 -0.513 0.000 0.816 263 V N 3.209 123.069 119.914 -0.091 0.000 2.759 263 V HA -0.138 3.983 4.120 0.001 0.000 0.256 263 V C 1.001 177.081 176.094 -0.023 0.000 1.080 263 V CA 1.752 64.015 62.300 -0.061 0.000 1.101 263 V CB -0.469 31.311 31.823 -0.072 0.000 0.698 263 V HN 0.520 nan 8.190 nan 0.000 0.477 264 Q N 2.282 122.085 119.800 0.005 0.000 2.571 264 Q HA 0.343 4.684 4.340 0.001 0.000 0.243 264 Q C -2.517 173.504 176.000 0.034 0.000 1.055 264 Q CA -1.946 53.879 55.803 0.036 0.000 0.815 264 Q CB 1.402 30.194 28.738 0.090 0.000 1.151 264 Q HN 0.398 nan 8.270 nan 0.000 0.519 265 P HA 0.100 nan 4.420 nan 0.000 0.272 265 P C -0.604 176.716 177.300 0.034 0.000 1.223 265 P CA -0.063 63.038 63.100 0.003 0.000 0.784 265 P CB 1.099 32.786 31.700 -0.022 0.000 0.923 266 L N 1.616 122.871 121.223 0.054 0.000 2.317 266 L HA 0.396 4.736 4.340 0.001 0.000 0.281 266 L C 1.347 178.229 176.870 0.019 0.000 1.024 266 L CA -0.743 54.129 54.840 0.052 0.000 0.810 266 L CB 1.452 43.578 42.059 0.112 0.000 1.240 266 L HN 0.409 nan 8.230 nan 0.000 0.427 267 T N -1.747 112.812 114.554 0.008 0.000 2.828 267 T HA 0.052 4.402 4.350 0.001 0.000 0.290 267 T C 0.743 175.443 174.700 -0.001 0.000 1.019 267 T CA -0.471 61.628 62.100 -0.002 0.000 1.031 267 T CB 1.446 70.311 68.868 -0.006 0.000 1.001 267 T HN 0.586 nan 8.240 nan 0.000 0.531 268 Q N 0.610 120.406 119.800 -0.007 0.000 2.135 268 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 268 Q C 2.527 178.523 176.000 -0.007 0.000 0.981 268 Q CA 2.378 58.176 55.803 -0.008 0.000 0.856 268 Q CB -0.549 28.181 28.738 -0.013 0.000 0.902 268 Q HN 0.905 nan 8.270 nan 0.000 0.425 269 Q N -0.457 119.338 119.800 -0.008 0.000 2.061 269 Q HA -0.272 4.068 4.340 0.001 0.000 0.204 269 Q C 1.984 177.977 176.000 -0.011 0.000 0.984 269 Q CA 1.816 57.612 55.803 -0.010 0.000 0.846 269 Q CB -0.450 28.281 28.738 -0.011 0.000 0.902 269 Q HN 0.553 nan 8.270 nan 0.000 0.421 270 Q N 0.302 120.097 119.800 -0.010 0.000 2.050 270 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 270 Q C 2.371 178.369 176.000 -0.003 0.000 0.980 270 Q CA 1.771 57.566 55.803 -0.015 0.000 0.840 270 Q CB 0.043 28.771 28.738 -0.016 0.000 0.898 270 Q HN 0.285 nan 8.270 nan 0.000 0.424 271 V N 0.942 120.866 119.914 0.017 0.000 2.295 271 V HA -0.311 3.809 4.120 0.001 0.000 0.246 271 V C 2.280 178.383 176.094 0.015 0.000 1.049 271 V CA 1.839 64.161 62.300 0.037 0.000 1.024 271 V CB -1.054 30.793 31.823 0.040 0.000 0.648 271 V HN 0.417 nan 8.190 nan 0.000 0.447 272 A N -0.442 122.378 122.820 -0.000 0.000 1.873 272 A HA -0.328 3.993 4.320 0.001 0.000 0.218 272 A C 2.290 179.866 177.584 -0.012 0.000 1.193 272 A CA 2.295 54.326 52.037 -0.010 0.000 0.629 272 A CB -0.648 18.344 19.000 -0.013 0.000 0.826 272 A HN 0.552 nan 8.150 nan 0.000 0.447 273 Q N -0.370 119.421 119.800 -0.014 0.000 2.079 273 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 273 Q C 1.937 177.925 176.000 -0.020 0.000 0.974 273 Q CA 1.864 57.656 55.803 -0.019 0.000 0.840 273 Q CB -0.243 28.481 28.738 -0.023 0.000 0.898 273 Q HN 0.731 nan 8.270 nan 0.000 0.430 274 M N 0.533 120.122 119.600 -0.020 0.000 2.630 274 M HA -0.047 4.433 4.480 0.001 0.000 0.254 274 M C -0.052 176.248 176.300 -0.000 0.000 1.092 274 M CA 0.660 55.950 55.300 -0.017 0.000 1.087 274 M CB 0.213 32.798 32.600 -0.024 0.000 1.453 274 M HN 0.132 nan 8.290 nan 0.000 0.509 275 Q N 0.091 119.889 119.800 -0.003 0.000 2.494 275 Q HA -0.169 4.171 4.340 0.001 0.000 0.272 275 Q C -0.672 175.326 176.000 -0.003 0.000 1.145 275 Q CA 0.682 56.478 55.803 -0.012 0.000 0.943 275 Q CB -2.611 26.116 28.738 -0.018 0.000 1.338 275 Q HN 0.560 nan 8.270 nan 0.000 0.492 276 L N 0.248 121.488 121.223 0.030 0.000 2.456 276 L HA 0.052 4.393 4.340 0.001 0.000 0.272 276 L C 1.581 178.469 176.870 0.030 0.000 1.189 276 L CA 0.613 55.501 54.840 0.080 0.000 0.846 276 L CB 0.311 42.464 42.059 0.158 0.000 1.111 276 L HN 0.069 nan 8.230 nan 0.000 0.475 277 K N 1.635 122.056 120.400 0.035 0.000 2.412 277 K HA 0.061 4.381 4.320 0.001 0.000 0.202 277 K C 0.388 177.103 176.600 0.193 0.000 1.102 277 K CA 0.165 56.368 56.287 -0.139 0.000 1.027 277 K CB 0.767 32.789 32.500 -0.797 0.000 0.931 277 K HN 0.554 nan 8.250 nan 0.000 0.557 278 Y N -0.697 119.784 120.300 0.302 0.000 2.817 278 Y HA 0.159 4.710 4.550 0.000 0.000 0.257 278 Y C -0.007 176.006 175.900 0.188 0.000 1.055 278 Y CA -0.600 57.694 58.100 0.323 0.000 1.319 278 Y CB 0.478 39.172 38.460 0.390 0.000 1.481 278 Y HN -0.104 nan 8.280 nan 0.000 0.471 279 Y N 3.968 124.470 120.300 0.337 0.000 2.511 279 Y HA 0.258 4.809 4.550 0.000 0.000 0.332 279 Y C -0.335 175.623 175.900 0.097 0.000 1.177 279 Y CA 0.359 58.582 58.100 0.204 0.000 1.422 279 Y CB 0.171 38.738 38.460 0.178 0.000 1.271 279 Y HN 0.482 nan 8.280 nan 0.000 0.550 280 N N 0.137 118.488 118.700 -0.582 0.000 3.243 280 N HA 0.256 4.996 4.740 0.001 0.000 0.280 280 N C -0.442 174.674 175.510 -0.657 0.000 1.545 280 N CA -0.410 52.383 53.050 -0.428 0.000 0.854 280 N CB 0.792 39.181 38.487 -0.164 0.000 1.612 280 N HN 0.310 nan 8.380 nan 0.000 0.577 281 S N -0.839 114.692 115.700 -0.281 0.000 2.406 281 S HA -0.062 4.409 4.470 0.001 0.000 0.228 281 S C 0.545 175.070 174.600 -0.125 0.000 1.020 281 S CA 0.969 59.058 58.200 -0.185 0.000 0.965 281 S CB -0.425 62.729 63.200 -0.078 0.000 0.798 281 S HN 0.553 nan 8.310 nan 0.000 0.488 282 D N 1.267 121.596 120.400 -0.118 0.000 2.123 282 D HA -0.022 4.618 4.640 0.001 0.000 0.200 282 D C 2.075 178.337 176.300 -0.064 0.000 0.976 282 D CA 0.676 54.635 54.000 -0.067 0.000 0.831 282 D CB -0.456 40.306 40.800 -0.063 0.000 0.974 282 D HN 0.167 nan 8.370 nan 0.000 0.469 283 V N 1.501 121.325 119.914 -0.150 0.000 2.332 283 V HA -0.268 3.853 4.120 0.001 0.000 0.248 283 V C 2.433 178.492 176.094 -0.058 0.000 1.055 283 V CA 1.642 63.847 62.300 -0.157 0.000 1.038 283 V CB -0.637 31.026 31.823 -0.266 0.000 0.651 283 V HN 0.362 nan 8.190 nan 0.000 0.450 284 H N 1.162 120.101 119.070 -0.218 0.000 2.289 284 H HA -0.200 4.356 4.556 0.000 0.000 0.294 284 H C 2.581 178.052 175.328 0.238 0.000 1.095 284 H CA 2.565 58.641 56.048 0.046 0.000 1.256 284 H CB -0.062 29.739 29.762 0.064 0.000 1.359 284 H HN 0.375 nan 8.280 nan 0.000 0.487 285 R N -0.026 120.697 120.500 0.372 0.000 2.081 285 R HA -0.036 4.304 4.340 0.001 0.000 0.235 285 R C 2.658 179.137 176.300 0.299 0.000 1.131 285 R CA 1.059 57.355 56.100 0.328 0.000 0.960 285 R CB -0.363 30.020 30.300 0.137 0.000 0.856 285 R HN 0.320 nan 8.270 nan 0.000 0.436 286 A N 1.420 124.334 122.820 0.156 0.000 2.019 286 A HA -0.052 4.268 4.320 0.001 0.000 0.219 286 A C 2.325 179.949 177.584 0.067 0.000 1.164 286 A CA 1.447 53.544 52.037 0.099 0.000 0.644 286 A CB -0.487 18.528 19.000 0.025 0.000 0.805 286 A HN 0.391 nan 8.150 nan 0.000 0.449 287 A N -1.438 121.377 122.820 -0.008 0.000 2.125 287 A HA 0.043 4.363 4.320 0.001 0.000 0.219 287 A C 1.612 179.016 177.584 -0.300 0.000 1.156 287 A CA 1.175 53.033 52.037 -0.299 0.000 0.671 287 A CB -0.688 18.086 19.000 -0.378 0.000 0.794 287 A HN 0.513 nan 8.150 nan 0.000 0.459 288 F N -0.933 119.056 119.950 0.065 0.000 2.776 288 F HA 0.162 4.689 4.527 0.000 0.000 0.300 288 F C 0.561 176.460 175.800 0.164 0.000 1.116 288 F CA -0.017 58.061 58.000 0.130 0.000 1.375 288 F CB 0.361 39.434 39.000 0.121 0.000 1.109 288 F HN -0.156 nan 8.300 nan 0.000 0.585 289 V N 3.946 124.043 119.914 0.305 0.000 2.387 289 V HA 0.113 4.233 4.120 0.001 0.000 0.260 289 V C 0.206 176.450 176.094 0.250 0.000 1.054 289 V CA -0.371 62.067 62.300 0.231 0.000 0.967 289 V CB -0.009 31.919 31.823 0.176 0.000 1.036 289 V HN 0.083 nan 8.190 nan 0.000 0.481 290 L N 6.548 127.855 121.223 0.139 0.000 2.360 290 L HA 0.529 4.870 4.340 0.001 0.000 0.271 290 L C -2.080 174.703 176.870 -0.145 0.000 1.057 290 L CA -2.015 52.813 54.840 -0.020 0.000 0.803 290 L CB 1.103 43.106 42.059 -0.093 0.000 1.207 290 L HN 0.369 nan 8.230 nan 0.000 0.445 291 P HA -0.059 nan 4.420 nan 0.000 0.266 291 P C 0.378 177.449 177.300 -0.382 0.000 1.193 291 P CA 0.003 62.908 63.100 -0.326 0.000 0.770 291 P CB 0.624 32.005 31.700 -0.532 0.000 0.836 292 E N 2.553 122.659 120.200 -0.157 0.000 2.114 292 E HA -0.248 4.102 4.350 0.001 0.000 0.199 292 E C 1.470 177.996 176.600 -0.125 0.000 1.008 292 E CA 1.928 58.271 56.400 -0.093 0.000 0.810 292 E CB -0.878 28.823 29.700 0.002 0.000 0.739 292 E HN 0.582 nan 8.360 nan 0.000 0.456 293 F N -0.643 119.221 119.950 -0.144 0.000 2.161 293 F HA 0.014 4.541 4.527 0.000 0.000 0.300 293 F C 2.041 177.739 175.800 -0.170 0.000 1.089 293 F CA 1.212 59.113 58.000 -0.164 0.000 1.282 293 F CB -0.948 37.917 39.000 -0.226 0.000 1.010 293 F HN 0.090 nan 8.300 nan 0.000 0.485 294 A N 1.057 123.324 122.820 -0.922 0.000 1.903 294 A HA 0.015 4.335 4.320 0.001 0.000 0.213 294 A C 2.471 179.864 177.584 -0.318 0.000 1.185 294 A CA 0.846 52.488 52.037 -0.658 0.000 0.628 294 A CB -0.799 17.651 19.000 -0.915 0.000 0.830 294 A HN 0.418 nan 8.150 nan 0.000 0.446 295 R N 0.307 120.650 120.500 -0.261 0.000 2.094 295 R HA -0.209 4.131 4.340 0.001 0.000 0.239 295 R C 2.217 178.473 176.300 -0.073 0.000 1.137 295 R CA 2.147 58.180 56.100 -0.112 0.000 0.943 295 R CB -0.387 29.870 30.300 -0.071 0.000 0.850 295 R HN 0.507 nan 8.270 nan 0.000 0.433 296 K N -0.282 120.077 120.400 -0.069 0.000 2.020 296 K HA -0.184 4.136 4.320 0.001 0.000 0.212 296 K C 1.991 178.573 176.600 -0.029 0.000 1.050 296 K CA 1.882 58.151 56.287 -0.030 0.000 0.929 296 K CB -0.254 32.242 32.500 -0.008 0.000 0.714 296 K HN 0.314 nan 8.250 nan 0.000 0.443 297 A N 0.815 123.609 122.820 -0.043 0.000 1.933 297 A HA -0.093 4.227 4.320 0.001 0.000 0.218 297 A C 1.994 179.551 177.584 -0.044 0.000 1.175 297 A CA 1.242 53.259 52.037 -0.033 0.000 0.628 297 A CB -0.392 18.593 19.000 -0.026 0.000 0.814 297 A HN 0.329 nan 8.150 nan 0.000 0.444 298 L N -1.038 120.146 121.223 -0.065 0.000 2.509 298 L HA 0.056 4.396 4.340 0.001 0.000 0.222 298 L C 1.645 178.510 176.870 -0.008 0.000 1.123 298 L CA 0.460 55.273 54.840 -0.046 0.000 0.856 298 L CB -0.243 41.776 42.059 -0.065 0.000 0.985 298 L HN 0.412 nan 8.230 nan 0.000 0.456 299 N N -1.558 117.139 118.700 -0.006 0.000 2.474 299 N HA 0.064 4.804 4.740 0.001 0.000 0.224 299 N C 0.075 175.591 175.510 0.010 0.000 1.092 299 N CA -0.013 53.043 53.050 0.011 0.000 0.844 299 N CB 0.917 39.413 38.487 0.016 0.000 1.381 299 N HN 0.137 nan 8.380 nan 0.000 0.458 300 D N 0.000 120.402 120.400 0.003 0.000 6.856 300 D HA 0.000 4.640 4.640 0.001 0.000 0.175 300 D CA 0.000 54.003 54.000 0.006 0.000 0.868 300 D CB 0.000 40.802 40.800 0.004 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683