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 2ajy_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLSESGPG LVKPSQSLSL TcTVTGYSIT TNYATWIRQF PGNKLEWMGY DATA SEQUENCE IRSSVITRYN PSLKSRISIT QDTSKNQFFL QVTTEDTATY YcARYDYYGG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGTAA XXLKSSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLTSS VTVPSSXXTW DATA SEQUENCE XPSQTVTcNV AHPASSTKVD KKIXXVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.634 176.600 0.057 0.000 1.382 1 E CA 0.000 56.438 56.400 0.063 0.000 0.976 1 E CB 0.000 29.744 29.700 0.073 0.000 0.812 2 V N 1.574 121.527 119.914 0.065 0.000 2.509 2 V HA 0.494 4.614 4.120 0.000 0.000 0.284 2 V C -0.380 175.740 176.094 0.044 0.000 1.047 2 V CA -0.073 62.209 62.300 -0.030 0.000 0.952 2 V CB 1.158 32.747 31.823 -0.390 0.000 0.988 2 V HN 0.465 nan 8.190 nan 0.000 0.469 3 K N 4.231 124.637 120.400 0.009 0.000 2.498 3 K HA 0.740 5.060 4.320 0.000 0.000 0.254 3 K C -1.902 174.707 176.600 0.016 0.000 0.933 3 K CA -0.705 55.608 56.287 0.044 0.000 0.806 3 K CB 2.262 34.789 32.500 0.044 0.000 1.301 3 K HN 0.340 nan 8.250 nan 0.000 0.432 4 L N 0.960 122.203 121.223 0.034 0.000 2.346 4 L HA 0.612 4.952 4.340 0.000 0.000 0.276 4 L C -0.495 176.382 176.870 0.012 0.000 1.006 4 L CA -0.342 54.501 54.840 0.004 0.000 0.817 4 L CB 2.041 44.100 42.059 0.000 0.000 1.272 4 L HN 0.556 nan 8.230 nan 0.000 0.421 5 S N 1.127 116.812 115.700 -0.026 0.000 2.720 5 S HA 0.583 5.053 4.470 0.000 0.000 0.278 5 S C -0.966 173.618 174.600 -0.026 0.000 1.172 5 S CA -0.679 57.518 58.200 -0.004 0.000 1.019 5 S CB 0.656 63.860 63.200 0.006 0.000 1.049 5 S HN 0.594 nan 8.310 nan 0.000 0.483 6 E N 1.908 122.115 120.200 0.012 0.000 2.349 6 E HA 0.641 4.991 4.350 0.000 0.000 0.265 6 E C -0.226 176.403 176.600 0.048 0.000 1.064 6 E CA -0.330 56.106 56.400 0.061 0.000 0.886 6 E CB 1.146 30.936 29.700 0.151 0.000 1.036 6 E HN 0.582 nan 8.360 nan 0.000 0.413 7 S N -0.092 115.642 115.700 0.057 0.000 2.550 7 S HA 0.918 5.388 4.470 0.000 0.000 0.270 7 S C -0.236 174.365 174.600 0.001 0.000 1.145 7 S CA -0.449 57.763 58.200 0.019 0.000 0.852 7 S CB 1.979 65.190 63.200 0.017 0.000 1.119 7 S HN 0.886 nan 8.310 nan 0.000 0.465 8 G N 0.646 109.426 108.800 -0.033 0.000 2.336 8 G HA2 0.498 4.459 3.960 0.000 0.000 0.300 8 G HA3 0.498 4.459 3.960 0.000 0.000 0.300 8 G C -3.534 171.315 174.900 -0.085 0.000 1.375 8 G CA -0.805 44.254 45.100 -0.068 0.000 0.885 8 G HN 0.742 nan 8.290 nan 0.000 0.599 9 P HA 0.359 nan 4.420 nan 0.000 0.269 9 P C 0.985 178.222 177.300 -0.105 0.000 1.209 9 P CA 0.601 63.645 63.100 -0.092 0.000 0.776 9 P CB 1.041 32.689 31.700 -0.088 0.000 0.876 10 G N 0.760 109.501 108.800 -0.099 0.000 2.887 10 G HA2 0.238 4.198 3.960 0.000 0.000 0.211 10 G HA3 0.238 4.198 3.960 0.000 0.000 0.211 10 G C -0.297 174.549 174.900 -0.090 0.000 1.152 10 G CA 0.289 45.327 45.100 -0.102 0.000 0.769 10 G HN 0.416 nan 8.290 nan 0.000 0.541 11 L N 0.682 121.864 121.223 -0.069 0.000 2.431 11 L HA 0.791 5.131 4.340 0.000 0.000 0.266 11 L C -1.352 175.509 176.870 -0.015 0.000 0.978 11 L CA -1.066 53.757 54.840 -0.028 0.000 0.822 11 L CB 2.557 44.618 42.059 0.004 0.000 1.310 11 L HN -0.151 nan 8.230 nan 0.000 0.409 12 V N 3.807 123.724 119.914 0.006 0.000 2.808 12 V HA 0.476 4.596 4.120 0.000 0.000 0.308 12 V C -0.622 175.487 176.094 0.026 0.000 1.099 12 V CA -1.013 61.285 62.300 -0.004 0.000 0.920 12 V CB 2.294 34.093 31.823 -0.041 0.000 1.014 12 V HN 0.699 nan 8.190 nan 0.000 0.425 13 K N 5.001 125.413 120.400 0.020 0.000 2.218 13 K HA 0.382 4.702 4.320 0.000 0.000 0.276 13 K C -2.490 174.120 176.600 0.017 0.000 1.022 13 K CA -1.486 54.818 56.287 0.028 0.000 0.946 13 K CB 0.733 33.245 32.500 0.020 0.000 1.000 13 K HN 0.400 nan 8.250 nan 0.000 0.468 14 P HA -0.165 nan 4.420 nan 0.000 0.265 14 P C 0.295 177.598 177.300 0.004 0.000 1.187 14 P CA 0.673 63.783 63.100 0.016 0.000 0.766 14 P CB 1.039 32.751 31.700 0.021 0.000 0.820 15 S N -0.215 115.484 115.700 -0.001 0.000 2.319 15 S HA -0.191 4.279 4.470 0.000 0.000 0.253 15 S C 0.315 174.904 174.600 -0.018 0.000 1.235 15 S CA 0.852 59.047 58.200 -0.009 0.000 1.388 15 S CB -1.931 61.264 63.200 -0.008 0.000 1.723 15 S HN 0.632 nan 8.310 nan 0.000 0.611 16 Q N 1.051 120.839 119.800 -0.020 0.000 2.189 16 Q HA 0.656 4.996 4.340 0.000 0.000 0.193 16 Q C 0.062 176.034 176.000 -0.046 0.000 1.034 16 Q CA 0.123 55.908 55.803 -0.031 0.000 1.062 16 Q CB 1.019 29.741 28.738 -0.028 0.000 1.118 16 Q HN 0.403 nan 8.270 nan 0.000 0.569 17 S N 0.023 115.687 115.700 -0.059 0.000 2.565 17 S HA 0.494 4.964 4.470 0.000 0.000 0.290 17 S C -1.272 173.264 174.600 -0.107 0.000 1.150 17 S CA -0.698 57.453 58.200 -0.082 0.000 1.058 17 S CB 0.637 63.787 63.200 -0.083 0.000 1.032 17 S HN 0.362 nan 8.310 nan 0.000 0.510 18 L N 3.888 125.026 121.223 -0.142 0.000 2.322 18 L HA 0.716 5.056 4.340 0.000 0.000 0.281 18 L C -0.888 175.845 176.870 -0.230 0.000 1.014 18 L CA 0.228 54.950 54.840 -0.198 0.000 0.815 18 L CB 1.749 43.654 42.059 -0.256 0.000 1.247 18 L HN 0.603 nan 8.230 nan 0.000 0.421 19 S N 5.884 121.451 115.700 -0.220 0.000 2.561 19 S HA 0.767 5.237 4.470 0.000 0.000 0.303 19 S C -0.818 173.654 174.600 -0.214 0.000 1.110 19 S CA -0.536 57.541 58.200 -0.205 0.000 1.034 19 S CB 1.196 64.309 63.200 -0.145 0.000 1.010 19 S HN 0.559 nan 8.310 nan 0.000 0.482 20 L N 2.001 123.067 121.223 -0.263 0.000 2.354 20 L HA 0.698 5.039 4.340 0.000 0.000 0.264 20 L C -0.320 176.553 176.870 0.004 0.000 1.008 20 L CA -0.665 54.038 54.840 -0.229 0.000 0.819 20 L CB 2.511 44.258 42.059 -0.520 0.000 1.339 20 L HN 0.490 nan 8.230 nan 0.000 0.420 21 T N 0.195 114.834 114.554 0.142 0.000 2.863 21 T HA 0.333 4.684 4.350 0.000 0.000 0.285 21 T C -1.239 173.510 174.700 0.081 0.000 1.009 21 T CA -0.364 61.848 62.100 0.186 0.000 0.989 21 T CB 1.785 70.772 68.868 0.198 0.000 1.004 21 T HN 0.600 nan 8.240 nan 0.000 0.455 22 c N 3.541 121.988 118.600 -0.254 0.000 2.322 22 c HA 0.647 5.218 4.570 0.000 0.000 0.324 22 c C 0.187 174.041 174.090 -0.394 0.000 1.249 22 c CA -0.299 55.727 56.329 -0.505 0.000 1.453 22 c CB -0.622 41.065 42.510 -1.372 0.000 2.145 22 c HN 0.930 nan 8.230 nan 0.000 0.466 23 T N 5.639 120.083 114.554 -0.184 0.000 2.744 23 T HA 0.427 4.777 4.350 0.000 0.000 0.291 23 T C -0.149 174.521 174.700 -0.049 0.000 0.957 23 T CA -0.169 61.875 62.100 -0.092 0.000 1.002 23 T CB 0.872 69.716 68.868 -0.039 0.000 0.919 23 T HN 0.561 nan 8.240 nan 0.000 0.468 24 V N 4.836 124.745 119.914 -0.008 0.000 2.398 24 V HA 0.625 4.745 4.120 0.000 0.000 0.286 24 V C 0.578 176.680 176.094 0.013 0.000 1.026 24 V CA -0.819 61.490 62.300 0.016 0.000 0.868 24 V CB 1.426 33.285 31.823 0.060 0.000 0.982 24 V HN 1.067 nan 8.190 nan 0.000 0.443 25 T N 0.444 115.004 114.554 0.009 0.000 2.876 25 T HA 0.689 5.039 4.350 0.000 0.000 0.289 25 T C 0.749 175.462 174.700 0.022 0.000 1.014 25 T CA 0.086 62.194 62.100 0.014 0.000 0.986 25 T CB 1.728 70.605 68.868 0.014 0.000 1.021 25 T HN 1.688 nan 8.240 nan 0.000 0.458 26 G N 0.301 109.119 108.800 0.031 0.000 2.176 26 G HA2 -0.198 3.762 3.960 0.000 0.000 0.253 26 G HA3 -0.198 3.762 3.960 0.000 0.000 0.253 26 G C -0.285 174.689 174.900 0.122 0.000 0.979 26 G CA 0.423 45.555 45.100 0.052 0.000 0.641 26 G HN 1.213 nan 8.290 nan 0.000 0.530 27 Y N -0.095 120.147 120.300 -0.097 0.000 2.521 27 Y HA 0.557 5.107 4.550 0.000 0.000 0.328 27 Y C -0.242 175.604 175.900 -0.090 0.000 1.151 27 Y CA -0.320 57.707 58.100 -0.121 0.000 1.054 27 Y CB 1.469 39.786 38.460 -0.238 0.000 1.338 27 Y HN 0.421 nan 8.280 nan 0.000 0.453 28 S N 4.698 120.168 115.700 -0.382 0.000 2.545 28 S HA 0.327 4.797 4.470 0.000 0.000 0.275 28 S C 0.932 175.474 174.600 -0.097 0.000 1.299 28 S CA -0.445 57.630 58.200 -0.208 0.000 1.048 28 S CB 0.073 63.129 63.200 -0.240 0.000 0.938 28 S HN 0.647 nan 8.310 nan 0.000 0.496 29 I N 2.694 123.250 120.570 -0.024 0.000 3.735 29 I HA 0.162 4.332 4.170 0.000 0.000 0.310 29 I C 1.335 177.445 176.117 -0.012 0.000 1.270 29 I CA 0.222 61.518 61.300 -0.006 0.000 1.207 29 I CB -0.673 37.317 38.000 -0.017 0.000 1.013 29 I HN 0.650 nan 8.210 nan 0.000 0.452 30 T N -1.490 113.051 114.554 -0.022 0.000 3.129 30 T HA 0.104 4.454 4.350 0.000 0.000 0.251 30 T C 0.981 175.670 174.700 -0.019 0.000 1.117 30 T CA 0.293 62.382 62.100 -0.019 0.000 1.034 30 T CB -1.036 67.816 68.868 -0.026 0.000 0.968 30 T HN 0.536 nan 8.240 nan 0.000 0.526 31 T N 0.472 115.033 114.554 0.011 0.000 2.849 31 T HA 0.293 4.643 4.350 0.000 0.000 0.284 31 T C 0.335 175.035 174.700 -0.001 0.000 1.004 31 T CA -0.803 61.320 62.100 0.039 0.000 1.021 31 T CB 0.622 69.628 68.868 0.231 0.000 1.013 31 T HN 0.078 nan 8.240 nan 0.000 0.527 32 N N 0.898 119.510 118.700 -0.146 0.000 3.243 32 N HA 0.157 4.897 4.740 0.000 0.000 0.310 32 N C -1.699 173.583 175.510 -0.381 0.000 1.313 32 N CA -0.259 52.657 53.050 -0.224 0.000 1.204 32 N CB -1.080 37.265 38.487 -0.237 0.000 1.483 32 N HN 0.554 nan 8.380 nan 0.000 0.553 33 Y N -0.378 119.884 120.300 -0.064 0.000 2.549 33 Y HA 0.675 5.225 4.550 0.001 0.000 0.339 33 Y C 0.645 176.445 175.900 -0.166 0.000 1.053 33 Y CA -1.055 56.990 58.100 -0.092 0.000 1.105 33 Y CB 1.463 39.885 38.460 -0.063 0.000 1.258 33 Y HN 0.162 nan 8.280 nan 0.000 0.478 34 A N 0.780 123.580 122.820 -0.033 0.000 2.301 34 A HA 0.850 5.170 4.320 0.000 0.000 0.287 34 A C 0.056 177.586 177.584 -0.091 0.000 1.274 34 A CA 0.487 52.398 52.037 -0.210 0.000 0.865 34 A CB 0.655 19.385 19.000 -0.451 0.000 1.324 34 A HN 0.986 nan 8.150 nan 0.000 0.508 35 T N -4.124 110.380 114.554 -0.084 0.000 2.868 35 T HA 0.328 4.678 4.350 0.000 0.000 0.321 35 T C -2.156 172.559 174.700 0.024 0.000 1.853 35 T CA -0.585 61.586 62.100 0.118 0.000 1.020 35 T CB -0.597 68.441 68.868 0.284 0.000 1.902 35 T HN 0.825 nan 8.240 nan 0.000 0.528 36 W N 1.526 122.943 121.300 0.196 0.000 2.529 36 W HA 0.822 5.482 4.660 0.000 0.000 0.321 36 W C -0.144 176.418 176.519 0.073 0.000 1.047 36 W CA -0.802 56.637 57.345 0.157 0.000 1.216 36 W CB 1.564 31.108 29.460 0.140 0.000 1.357 36 W HN 0.697 nan 8.180 nan 0.000 0.489 37 I N 3.781 124.588 120.570 0.395 0.000 2.730 37 I HA 0.550 4.721 4.170 0.000 0.000 0.298 37 I C -0.304 175.951 176.117 0.229 0.000 1.089 37 I CA -1.504 59.974 61.300 0.297 0.000 1.041 37 I CB 2.319 40.553 38.000 0.390 0.000 1.235 37 I HN 0.425 nan 8.210 nan 0.000 0.423 38 R N 3.974 124.457 120.500 -0.029 0.000 2.795 38 R HA 0.648 4.988 4.340 0.000 0.000 0.275 38 R C -1.373 174.714 176.300 -0.355 0.000 0.981 38 R CA -0.934 54.946 56.100 -0.367 0.000 0.917 38 R CB 2.195 31.893 30.300 -1.004 0.000 1.202 38 R HN 0.591 nan 8.270 nan 0.000 0.469 39 Q N 2.630 122.238 119.800 -0.320 0.000 2.327 39 Q HA 0.328 4.668 4.340 0.000 0.000 0.270 39 Q C -1.478 174.372 176.000 -0.251 0.000 1.022 39 Q CA -0.751 54.938 55.803 -0.191 0.000 0.773 39 Q CB 1.106 29.913 28.738 0.115 0.000 1.251 39 Q HN 0.527 nan 8.270 nan 0.000 0.457 40 F N 3.447 123.411 119.950 0.023 0.000 2.399 40 F HA 0.382 4.909 4.527 0.000 0.000 0.313 40 F C -1.743 174.083 175.800 0.043 0.000 1.202 40 F CA -2.183 55.831 58.000 0.024 0.000 1.192 40 F CB -0.000 39.017 39.000 0.029 0.000 1.256 40 F HN 0.484 nan 8.300 nan 0.000 0.558 41 P HA 0.280 nan 4.420 nan 0.000 0.276 41 P C 0.352 177.746 177.300 0.157 0.000 1.253 41 P CA 0.628 63.829 63.100 0.168 0.000 0.766 41 P CB 0.563 32.352 31.700 0.150 0.000 0.845 42 G N 3.301 112.178 108.800 0.128 0.000 2.318 42 G HA2 -0.184 3.776 3.960 0.000 0.000 0.172 42 G HA3 -0.184 3.776 3.960 0.000 0.000 0.172 42 G C 0.573 175.538 174.900 0.108 0.000 1.002 42 G CA 0.006 45.170 45.100 0.107 0.000 0.697 42 G HN 0.399 nan 8.290 nan 0.000 0.483 43 N N -1.149 117.623 118.700 0.121 0.000 2.984 43 N HA -0.140 4.600 4.740 0.000 0.000 0.227 43 N C 0.538 176.119 175.510 0.119 0.000 0.903 43 N CA 1.630 54.741 53.050 0.102 0.000 0.995 43 N CB -0.833 37.695 38.487 0.069 0.000 1.065 43 N HN 0.715 nan 8.380 nan 0.000 0.585 44 K N 2.020 122.526 120.400 0.176 0.000 2.447 44 K HA 0.163 4.484 4.320 0.000 0.000 0.281 44 K C -0.082 176.631 176.600 0.189 0.000 1.031 44 K CA 0.186 56.599 56.287 0.211 0.000 1.019 44 K CB 0.178 32.854 32.500 0.294 0.000 0.918 44 K HN 0.284 nan 8.250 nan 0.000 0.476 45 L N 3.630 124.939 121.223 0.142 0.000 2.309 45 L HA 0.386 4.727 4.340 0.000 0.000 0.282 45 L C 0.276 177.231 176.870 0.141 0.000 1.036 45 L CA -0.421 54.482 54.840 0.105 0.000 0.806 45 L CB 1.426 43.560 42.059 0.125 0.000 1.220 45 L HN 0.662 nan 8.230 nan 0.000 0.429 46 E N 2.239 122.492 120.200 0.089 0.000 2.256 46 E HA 0.162 4.512 4.350 0.000 0.000 0.268 46 E C -1.768 174.951 176.600 0.198 0.000 0.877 46 E CA -0.814 55.683 56.400 0.160 0.000 0.757 46 E CB 1.602 31.394 29.700 0.154 0.000 1.183 46 E HN 0.495 nan 8.360 nan 0.000 0.418 47 W N 6.918 128.271 121.300 0.087 0.000 2.311 47 W HA 0.212 4.873 4.660 0.001 0.000 0.310 47 W C 0.086 176.671 176.519 0.111 0.000 1.274 47 W CA -0.101 57.296 57.345 0.088 0.000 1.215 47 W CB 0.718 30.205 29.460 0.045 0.000 1.227 47 W HN 0.716 nan 8.180 nan 0.000 0.523 48 M N 4.664 123.992 119.600 -0.453 0.000 2.556 48 M HA 0.353 4.833 4.480 0.000 0.000 0.264 48 M C 1.052 176.833 176.300 -0.865 0.000 1.163 48 M CA 1.135 56.171 55.300 -0.440 0.000 1.186 48 M CB 0.060 32.588 32.600 -0.119 0.000 1.321 48 M HN 0.573 nan 8.290 nan 0.000 0.485 49 G N -0.410 107.704 108.800 -1.143 0.000 2.324 49 G HA2 0.370 4.330 3.960 0.000 0.000 0.293 49 G HA3 0.370 4.330 3.960 0.000 0.000 0.293 49 G C -2.297 172.513 174.900 -0.150 0.000 1.297 49 G CA -0.750 43.812 45.100 -0.895 0.000 0.853 49 G HN 0.277 nan 8.290 nan 0.000 0.535 50 Y N -1.693 118.642 120.300 0.059 0.000 2.670 50 Y HA 0.871 5.421 4.550 0.000 0.000 0.334 50 Y C -1.361 174.566 175.900 0.044 0.000 1.185 50 Y CA -1.948 56.219 58.100 0.113 0.000 1.053 50 Y CB 1.447 40.005 38.460 0.164 0.000 1.298 50 Y HN 0.973 nan 8.280 nan 0.000 0.459 51 I N 2.655 123.432 120.570 0.345 0.000 2.569 51 I HA 0.669 4.839 4.170 0.000 0.000 0.290 51 I C -1.440 174.755 176.117 0.129 0.000 1.088 51 I CA -0.956 60.468 61.300 0.207 0.000 1.047 51 I CB 1.631 39.698 38.000 0.110 0.000 1.237 51 I HN 0.956 nan 8.210 nan 0.000 0.421 52 R N 3.691 124.271 120.500 0.134 0.000 2.771 52 R HA 0.598 4.938 4.340 0.000 0.000 0.274 52 R C -0.348 175.962 176.300 0.017 0.000 0.987 52 R CA -0.550 55.565 56.100 0.026 0.000 0.908 52 R CB 1.650 31.934 30.300 -0.026 0.000 1.213 52 R HN 0.540 nan 8.270 nan 0.000 0.468 53 S N 0.743 116.435 115.700 -0.013 0.000 3.581 53 S HA -0.236 4.234 4.470 0.000 0.000 0.354 53 S C 0.473 175.077 174.600 0.005 0.000 1.059 53 S CA 1.134 59.326 58.200 -0.013 0.000 1.060 53 S CB -1.418 61.770 63.200 -0.019 0.000 0.908 53 S HN 0.920 nan 8.310 nan 0.000 0.475 54 S N -2.780 112.927 115.700 0.012 0.000 2.194 54 S HA -0.349 4.121 4.470 0.000 0.000 0.225 54 S C 1.112 175.741 174.600 0.048 0.000 1.176 54 S CA 2.284 60.503 58.200 0.030 0.000 1.694 54 S CB -1.224 61.992 63.200 0.026 0.000 2.249 54 S HN 1.784 nan 8.310 nan 0.000 0.601 55 V N -1.789 118.148 119.914 0.039 0.000 3.432 55 V HA 0.558 4.678 4.120 0.000 0.000 0.298 55 V C 0.094 176.211 176.094 0.039 0.000 1.464 55 V CA -0.218 62.108 62.300 0.043 0.000 1.046 55 V CB 0.165 32.008 31.823 0.032 0.000 0.887 55 V HN 0.468 nan 8.190 nan 0.000 0.441 56 I N 2.529 123.126 120.570 0.045 0.000 2.404 56 I HA 0.691 4.862 4.170 0.000 0.000 0.293 56 I C 0.207 176.352 176.117 0.046 0.000 0.992 56 I CA -0.093 61.234 61.300 0.044 0.000 1.149 56 I CB 2.080 40.120 38.000 0.067 0.000 1.315 56 I HN 0.392 nan 8.210 nan 0.000 0.446 57 T N 3.089 117.595 114.554 -0.080 0.000 2.865 57 T HA 0.755 5.106 4.350 0.000 0.000 0.294 57 T C -0.703 173.642 174.700 -0.592 0.000 1.119 57 T CA -1.005 60.909 62.100 -0.311 0.000 1.007 57 T CB 2.748 71.384 68.868 -0.387 0.000 1.225 57 T HN 0.700 nan 8.240 nan 0.000 0.515 58 R N 0.266 120.161 120.500 -1.008 0.000 2.594 58 R HA 0.570 4.910 4.340 0.000 0.000 0.265 58 R C -2.086 173.720 176.300 -0.823 0.000 1.070 58 R CA -0.700 54.901 56.100 -0.833 0.000 0.909 58 R CB 1.500 31.443 30.300 -0.595 0.000 1.243 58 R HN 0.739 nan 8.270 nan 0.000 0.455 59 Y N 0.571 120.763 120.300 -0.180 0.000 2.602 59 Y HA 0.392 4.943 4.550 0.001 0.000 0.342 59 Y C 0.224 176.036 175.900 -0.148 0.000 1.029 59 Y CA -1.282 56.644 58.100 -0.289 0.000 1.080 59 Y CB 1.179 39.532 38.460 -0.177 0.000 1.284 59 Y HN 0.462 nan 8.280 nan 0.000 0.485 60 N N 2.296 120.948 118.700 -0.081 0.000 2.497 60 N HA 0.111 4.851 4.740 0.000 0.000 0.268 60 N C -2.072 173.518 175.510 0.132 0.000 1.171 60 N CA -1.386 51.742 53.050 0.130 0.000 0.948 60 N CB 1.361 39.890 38.487 0.070 0.000 1.069 60 N HN 0.330 nan 8.380 nan 0.000 0.460 61 P HA -0.092 nan 4.420 nan 0.000 0.222 61 P C 1.144 178.492 177.300 0.080 0.000 1.147 61 P CA 1.063 64.229 63.100 0.110 0.000 0.790 61 P CB 0.162 31.926 31.700 0.107 0.000 0.780 62 S N -1.014 114.739 115.700 0.089 0.000 2.481 62 S HA -0.040 4.430 4.470 0.000 0.000 0.231 62 S C 1.591 176.222 174.600 0.050 0.000 0.996 62 S CA 0.741 58.984 58.200 0.071 0.000 0.942 62 S CB -1.319 61.935 63.200 0.091 0.000 0.768 62 S HN 0.134 nan 8.310 nan 0.000 0.520 63 L N -0.180 121.064 121.223 0.035 0.000 2.591 63 L HA 0.212 4.552 4.340 0.000 0.000 0.228 63 L C 0.968 177.824 176.870 -0.024 0.000 1.133 63 L CA -0.282 54.556 54.840 -0.003 0.000 0.880 63 L CB -0.466 41.565 42.059 -0.047 0.000 1.033 63 L HN 0.096 nan 8.230 nan 0.000 0.450 64 K N -0.335 120.067 120.400 0.003 0.000 1.931 64 K HA -0.349 3.972 4.320 0.000 0.000 0.126 64 K C 1.106 177.692 176.600 -0.024 0.000 1.372 64 K CA 1.846 58.133 56.287 -0.000 0.000 0.483 64 K CB -1.499 30.999 32.500 -0.003 0.000 0.562 64 K HN 0.070 nan 8.250 nan 0.000 0.923 65 S N 0.873 116.553 115.700 -0.033 0.000 2.575 65 S HA 0.162 4.633 4.470 0.000 0.000 0.237 65 S C 0.797 175.344 174.600 -0.088 0.000 0.975 65 S CA 0.425 58.595 58.200 -0.051 0.000 0.960 65 S CB -0.168 63.019 63.200 -0.023 0.000 0.822 65 S HN 0.376 nan 8.310 nan 0.000 0.472 66 R N 0.459 120.898 120.500 -0.103 0.000 2.334 66 R HA 0.435 4.775 4.340 0.000 0.000 0.216 66 R C 0.482 176.675 176.300 -0.178 0.000 0.905 66 R CA -0.187 55.844 56.100 -0.114 0.000 1.064 66 R CB -0.087 30.168 30.300 -0.075 0.000 1.046 66 R HN 0.444 nan 8.270 nan 0.000 0.508 67 I N 0.489 120.890 120.570 -0.283 0.000 2.562 67 I HA 0.377 4.547 4.170 0.000 0.000 0.301 67 I C -1.225 174.513 176.117 -0.631 0.000 1.003 67 I CA -0.795 60.252 61.300 -0.421 0.000 1.127 67 I CB 2.259 39.968 38.000 -0.484 0.000 1.304 67 I HN 0.088 nan 8.210 nan 0.000 0.446 68 S N 7.004 122.423 115.700 -0.469 0.000 2.546 68 S HA 0.640 5.110 4.470 0.000 0.000 0.272 68 S C -1.171 173.406 174.600 -0.039 0.000 1.140 68 S CA -0.587 57.436 58.200 -0.295 0.000 0.920 68 S CB 1.250 64.378 63.200 -0.119 0.000 1.083 68 S HN 0.483 nan 8.310 nan 0.000 0.476 69 I N 4.070 124.794 120.570 0.257 0.000 2.447 69 I HA 0.474 4.645 4.170 0.000 0.000 0.287 69 I C 0.161 176.495 176.117 0.361 0.000 1.023 69 I CA -0.420 61.104 61.300 0.372 0.000 1.083 69 I CB 2.218 40.535 38.000 0.527 0.000 1.245 69 I HN 0.768 nan 8.210 nan 0.000 0.434 70 T N 2.282 117.079 114.554 0.406 0.000 2.804 70 T HA 0.755 5.106 4.350 0.000 0.000 0.290 70 T C -0.984 174.018 174.700 0.504 0.000 1.099 70 T CA -0.801 61.532 62.100 0.388 0.000 1.011 70 T CB 2.275 71.334 68.868 0.318 0.000 1.291 70 T HN 0.665 nan 8.240 nan 0.000 0.523 71 Q N -0.219 119.837 119.800 0.428 0.000 2.418 71 Q HA 0.537 4.878 4.340 0.000 0.000 0.282 71 Q C -2.131 174.108 176.000 0.398 0.000 1.044 71 Q CA -0.920 55.095 55.803 0.353 0.000 0.813 71 Q CB 2.118 30.974 28.738 0.197 0.000 1.428 71 Q HN 0.591 nan 8.270 nan 0.000 0.402 72 D N 1.483 122.111 120.400 0.380 0.000 2.464 72 D HA 0.213 4.853 4.640 0.000 0.000 0.243 72 D C 0.085 176.482 176.300 0.162 0.000 1.104 72 D CA -0.350 53.837 54.000 0.312 0.000 0.883 72 D CB 1.582 42.640 40.800 0.430 0.000 1.050 72 D HN 0.660 nan 8.370 nan 0.000 0.524 73 T N 1.067 115.692 114.554 0.118 0.000 2.737 73 T HA -0.190 4.160 4.350 0.000 0.000 0.269 73 T C 1.898 176.632 174.700 0.057 0.000 1.040 73 T CA 1.928 64.070 62.100 0.071 0.000 1.142 73 T CB -0.013 68.887 68.868 0.053 0.000 0.861 73 T HN 0.527 nan 8.240 nan 0.000 0.456 74 S N 1.036 116.776 115.700 0.067 0.000 2.474 74 S HA 0.006 4.476 4.470 0.000 0.000 0.235 74 S C 1.607 176.239 174.600 0.053 0.000 0.997 74 S CA 0.633 58.864 58.200 0.052 0.000 0.949 74 S CB -0.211 63.020 63.200 0.050 0.000 0.766 74 S HN 0.524 nan 8.310 nan 0.000 0.517 75 K N 0.876 121.320 120.400 0.072 0.000 2.374 75 K HA 0.260 4.580 4.320 0.000 0.000 0.202 75 K C 0.082 176.709 176.600 0.044 0.000 1.040 75 K CA -0.093 56.233 56.287 0.066 0.000 1.085 75 K CB 0.036 32.598 32.500 0.102 0.000 0.873 75 K HN 0.375 nan 8.250 nan 0.000 0.539 76 N N 2.354 121.078 118.700 0.041 0.000 2.738 76 N HA -0.193 4.547 4.740 0.000 0.000 0.249 76 N C -1.317 174.203 175.510 0.017 0.000 1.047 76 N CA 0.532 53.599 53.050 0.029 0.000 0.707 76 N CB -0.426 38.072 38.487 0.019 0.000 0.937 76 N HN 0.386 nan 8.380 nan 0.000 0.545 77 Q N 0.573 120.356 119.800 -0.028 0.000 2.356 77 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 77 Q C -0.757 174.996 176.000 -0.411 0.000 1.058 77 Q CA -0.807 54.862 55.803 -0.224 0.000 0.802 77 Q CB 1.307 29.861 28.738 -0.306 0.000 1.303 77 Q HN 0.322 nan 8.270 nan 0.000 0.444 78 F N -0.496 119.092 119.950 -0.603 0.000 2.579 78 F HA 0.846 5.374 4.527 0.001 0.000 0.324 78 F C -1.246 174.240 175.800 -0.523 0.000 1.058 78 F CA -1.234 56.465 58.000 -0.501 0.000 0.944 78 F CB 0.890 39.830 39.000 -0.100 0.000 1.245 78 F HN 0.314 nan 8.300 nan 0.000 0.477 79 F N 1.411 121.619 119.950 0.430 0.000 2.611 79 F HA 0.732 5.259 4.527 0.000 0.000 0.324 79 F C -1.024 174.878 175.800 0.171 0.000 1.061 79 F CA -1.238 56.919 58.000 0.261 0.000 0.954 79 F CB 1.881 40.936 39.000 0.092 0.000 1.301 79 F HN 0.580 nan 8.300 nan 0.000 0.482 80 L N 1.897 123.047 121.223 -0.121 0.000 2.362 80 L HA 0.634 4.974 4.340 0.000 0.000 0.275 80 L C -1.057 175.608 176.870 -0.342 0.000 0.998 80 L CA -0.388 54.122 54.840 -0.550 0.000 0.820 80 L CB 1.775 42.901 42.059 -1.556 0.000 1.270 80 L HN 0.730 nan 8.230 nan 0.000 0.415 81 Q N 4.010 123.660 119.800 -0.251 0.000 2.375 81 Q HA 0.890 5.230 4.340 0.000 0.000 0.271 81 Q C -1.690 174.177 176.000 -0.221 0.000 1.074 81 Q CA -0.421 55.257 55.803 -0.209 0.000 0.808 81 Q CB 2.163 30.817 28.738 -0.140 0.000 1.327 81 Q HN 0.837 nan 8.270 nan 0.000 0.441 82 V N -0.950 118.954 119.914 -0.016 0.000 3.121 82 V HA 0.793 4.913 4.120 0.000 0.000 0.263 82 V C -0.996 175.108 176.094 0.017 0.000 1.795 82 V CA -0.282 62.021 62.300 0.004 0.000 0.979 82 V CB 1.038 32.861 31.823 -0.000 0.000 1.335 82 V HN 1.015 nan 8.190 nan 0.000 0.462 83 T N -2.484 112.091 114.554 0.035 0.000 2.864 83 T HA 0.590 4.940 4.350 0.000 0.000 0.289 83 T C 1.177 175.911 174.700 0.056 0.000 1.082 83 T CA 0.167 62.289 62.100 0.035 0.000 1.009 83 T CB 1.392 70.275 68.868 0.025 0.000 1.234 83 T HN 2.196 nan 8.240 nan 0.000 0.526 84 T N -1.300 113.286 114.554 0.053 0.000 2.897 84 T HA -0.103 4.247 4.350 0.000 0.000 0.271 84 T C 1.243 175.991 174.700 0.081 0.000 1.084 84 T CA 1.121 63.264 62.100 0.072 0.000 1.123 84 T CB -0.570 68.333 68.868 0.059 0.000 0.865 84 T HN 0.635 nan 8.240 nan 0.000 0.496 85 E N 1.402 121.636 120.200 0.056 0.000 2.478 85 E HA -0.030 4.320 4.350 0.000 0.000 0.198 85 E C 1.116 177.798 176.600 0.137 0.000 1.046 85 E CA 0.497 56.916 56.400 0.032 0.000 0.870 85 E CB -0.182 29.503 29.700 -0.025 0.000 0.818 85 E HN 0.673 nan 8.360 nan 0.000 0.527 86 D N 0.469 120.980 120.400 0.186 0.000 2.339 86 D HA 0.000 4.641 4.640 0.000 0.000 0.217 86 D C -0.057 176.443 176.300 0.333 0.000 1.050 86 D CA 0.215 54.389 54.000 0.291 0.000 0.856 86 D CB 0.325 41.244 40.800 0.198 0.000 0.922 86 D HN -0.061 nan 8.370 nan 0.000 0.518 87 T N 1.542 116.258 114.554 0.270 0.000 2.817 87 T HA 0.438 4.788 4.350 0.000 0.000 0.295 87 T C 0.230 175.106 174.700 0.293 0.000 0.958 87 T CA 0.035 62.282 62.100 0.246 0.000 1.157 87 T CB 0.952 69.933 68.868 0.189 0.000 0.898 87 T HN 0.141 nan 8.240 nan 0.000 0.536 88 A N 3.405 126.371 122.820 0.242 0.000 2.438 88 A HA 0.686 5.006 4.320 0.000 0.000 0.301 88 A C -0.545 177.061 177.584 0.037 0.000 1.101 88 A CA -0.961 51.106 52.037 0.051 0.000 0.621 88 A CB 0.880 19.689 19.000 -0.319 0.000 1.350 88 A HN 0.531 nan 8.150 nan 0.000 0.496 89 T N 1.106 115.579 114.554 -0.136 0.000 2.795 89 T HA 0.609 4.959 4.350 0.000 0.000 0.282 89 T C -1.465 173.041 174.700 -0.323 0.000 0.980 89 T CA 0.364 62.374 62.100 -0.151 0.000 1.012 89 T CB 0.149 68.883 68.868 -0.223 0.000 0.936 89 T HN 0.329 nan 8.240 nan 0.000 0.457 90 Y N 2.283 122.433 120.300 -0.250 0.000 2.341 90 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 90 Y C -0.449 175.405 175.900 -0.075 0.000 1.014 90 Y CA -1.006 57.049 58.100 -0.075 0.000 1.111 90 Y CB 0.946 39.404 38.460 -0.004 0.000 1.194 90 Y HN 0.571 nan 8.280 nan 0.000 0.462 91 Y N 1.459 121.993 120.300 0.390 0.000 2.446 91 Y HA 0.587 5.138 4.550 0.001 0.000 0.345 91 Y C -0.083 175.922 175.900 0.175 0.000 0.984 91 Y CA -1.456 56.834 58.100 0.318 0.000 1.058 91 Y CB 1.475 40.171 38.460 0.394 0.000 1.220 91 Y HN 0.691 nan 8.280 nan 0.000 0.455 92 c N 0.666 119.286 118.600 0.033 0.000 2.454 92 c HA 1.046 5.616 4.570 0.000 0.000 0.336 92 c C -0.035 173.913 174.090 -0.238 0.000 1.189 92 c CA -0.786 55.295 56.329 -0.413 0.000 1.877 92 c CB 0.434 42.350 42.510 -0.990 0.000 2.348 92 c HN 1.051 nan 8.230 nan 0.000 0.508 93 A N 1.984 124.625 122.820 -0.298 0.000 2.609 93 A HA 0.866 5.186 4.320 0.000 0.000 0.291 93 A C -1.058 176.353 177.584 -0.287 0.000 1.096 93 A CA -0.649 51.073 52.037 -0.525 0.000 0.684 93 A CB 1.301 19.488 19.000 -1.356 0.000 1.282 93 A HN 0.949 nan 8.150 nan 0.000 0.412 94 R N 1.147 121.451 120.500 -0.327 0.000 2.310 94 R HA 0.481 4.822 4.340 0.000 0.000 0.316 94 R C -1.794 174.413 176.300 -0.155 0.000 1.004 94 R CA -0.182 55.796 56.100 -0.203 0.000 0.900 94 R CB 0.405 30.527 30.300 -0.297 0.000 1.152 94 R HN 0.701 nan 8.270 nan 0.000 0.513 95 Y N 1.969 122.192 120.300 -0.128 0.000 2.320 95 Y HA 0.116 4.666 4.550 0.000 0.000 0.324 95 Y C 0.761 176.684 175.900 0.038 0.000 1.190 95 Y CA -0.109 57.958 58.100 -0.056 0.000 1.215 95 Y CB 1.059 39.471 38.460 -0.080 0.000 1.221 95 Y HN 0.632 nan 8.280 nan 0.000 0.486 96 D N 0.097 120.637 120.400 0.233 0.000 2.494 96 D HA 0.027 4.668 4.640 0.000 0.000 0.259 96 D C 0.771 177.118 176.300 0.079 0.000 1.109 96 D CA -0.662 53.485 54.000 0.245 0.000 1.040 96 D CB -0.012 40.988 40.800 0.333 0.000 1.175 96 D HN 0.559 nan 8.370 nan 0.000 0.584 97 Y N -0.198 119.984 120.300 -0.198 0.000 2.181 97 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 97 Y C 1.217 176.875 175.900 -0.403 0.000 1.179 97 Y CA 1.768 59.629 58.100 -0.399 0.000 1.179 97 Y CB -0.271 37.804 38.460 -0.643 0.000 0.973 97 Y HN 0.395 nan 8.280 nan 0.000 0.519 98 Y N -0.209 120.146 120.300 0.091 0.000 2.490 98 Y HA 0.309 4.859 4.550 -0.000 0.000 0.281 98 Y C 1.421 177.324 175.900 0.005 0.000 1.174 98 Y CA 0.220 58.327 58.100 0.012 0.000 1.295 98 Y CB -0.116 38.394 38.460 0.084 0.000 1.062 98 Y HN 0.147 nan 8.280 nan 0.000 0.522 99 G N -0.091 108.791 108.800 0.136 0.000 2.871 99 G HA2 0.154 4.114 3.960 0.000 0.000 0.262 99 G HA3 0.154 4.114 3.960 0.000 0.000 0.262 99 G C 0.166 175.176 174.900 0.183 0.000 1.126 99 G CA -0.215 45.011 45.100 0.210 0.000 1.130 99 G HN 0.755 nan 8.290 nan 0.000 0.549 100 G N -0.107 108.590 108.800 -0.173 0.000 3.003 100 G HA2 0.711 4.671 3.960 0.000 0.000 0.243 100 G HA3 0.711 4.671 3.960 0.000 0.000 0.243 100 G C 0.215 174.932 174.900 -0.306 0.000 1.176 100 G CA 0.600 45.487 45.100 -0.355 0.000 0.812 100 G HN 0.702 nan 8.290 nan 0.000 0.584 101 D N -0.590 119.498 120.400 -0.519 0.000 2.427 101 D HA 0.127 4.767 4.640 0.000 0.000 0.224 101 D C -0.627 175.635 176.300 -0.064 0.000 1.157 101 D CA -0.420 53.447 54.000 -0.222 0.000 0.828 101 D CB -0.256 40.415 40.800 -0.214 0.000 0.974 101 D HN 0.167 nan 8.370 nan 0.000 0.498 102 Y N 0.674 121.006 120.300 0.053 0.000 2.724 102 Y HA 0.333 4.883 4.550 0.000 0.000 0.354 102 Y C -0.575 175.280 175.900 -0.074 0.000 1.270 102 Y CA -1.100 56.969 58.100 -0.051 0.000 1.902 102 Y CB -0.829 37.502 38.460 -0.215 0.000 1.981 102 Y HN -0.032 nan 8.280 nan 0.000 0.428 103 W N -0.452 120.868 121.300 0.034 0.000 2.936 103 W HA 0.664 5.324 4.660 0.000 0.000 0.338 103 W C 0.471 177.023 176.519 0.055 0.000 1.121 103 W CA -1.361 55.993 57.345 0.016 0.000 1.209 103 W CB 1.527 30.953 29.460 -0.056 0.000 1.420 103 W HN 0.345 nan 8.180 nan 0.000 0.516 104 G N 1.308 110.293 108.800 0.310 0.000 2.580 104 G HA2 0.252 4.212 3.960 0.000 0.000 0.278 104 G HA3 0.252 4.212 3.960 0.000 0.000 0.278 104 G C 0.645 175.738 174.900 0.321 0.000 1.212 104 G CA -0.385 44.855 45.100 0.232 0.000 0.939 104 G HN 0.505 nan 8.290 nan 0.000 0.513 105 Q N -0.188 119.740 119.800 0.214 0.000 2.436 105 Q HA 0.185 4.526 4.340 0.000 0.000 0.209 105 Q C 0.918 177.059 176.000 0.234 0.000 0.965 105 Q CA 0.912 56.839 55.803 0.206 0.000 0.910 105 Q CB -0.596 28.207 28.738 0.108 0.000 0.980 105 Q HN 1.818 nan 8.270 nan 0.000 0.491 106 G N 0.220 109.130 108.800 0.184 0.000 2.721 106 G HA2 -0.157 3.804 3.960 0.000 0.000 0.686 106 G HA3 -0.157 3.804 3.960 0.000 0.000 0.686 106 G C -1.051 173.773 174.900 -0.126 0.000 1.236 106 G CA -0.099 44.890 45.100 -0.186 0.000 0.786 106 G HN 0.393 nan 8.290 nan 0.000 0.616 107 T N -0.122 114.358 114.554 -0.123 0.000 2.881 107 T HA 0.666 5.016 4.350 0.000 0.000 0.290 107 T C 0.274 174.958 174.700 -0.027 0.000 1.000 107 T CA 0.612 62.685 62.100 -0.046 0.000 0.978 107 T CB 1.445 70.313 68.868 -0.000 0.000 0.997 107 T HN 1.708 nan 8.240 nan 0.000 0.443 108 S N 3.396 119.073 115.700 -0.038 0.000 2.523 108 S HA 0.619 5.089 4.470 0.000 0.000 0.275 108 S C -0.561 174.033 174.600 -0.009 0.000 1.281 108 S CA -0.450 57.744 58.200 -0.011 0.000 1.050 108 S CB 0.142 63.319 63.200 -0.039 0.000 0.937 108 S HN 0.587 nan 8.310 nan 0.000 0.492 109 V N 5.225 125.170 119.914 0.051 0.000 2.531 109 V HA 0.471 4.591 4.120 0.000 0.000 0.301 109 V C -0.103 176.021 176.094 0.049 0.000 1.034 109 V CA -0.682 61.617 62.300 -0.002 0.000 0.865 109 V CB 2.030 33.783 31.823 -0.116 0.000 0.995 109 V HN 0.940 nan 8.190 nan 0.000 0.424 110 T N 4.073 118.633 114.554 0.010 0.000 2.823 110 T HA 0.566 4.916 4.350 0.000 0.000 0.279 110 T C -0.431 174.310 174.700 0.068 0.000 0.998 110 T CA -0.421 61.708 62.100 0.049 0.000 0.994 110 T CB 1.781 70.640 68.868 -0.014 0.000 0.960 110 T HN 0.328 nan 8.240 nan 0.000 0.448 111 V N 3.141 123.118 119.914 0.105 0.000 2.311 111 V HA 0.728 4.848 4.120 0.000 0.000 0.275 111 V C 0.024 176.195 176.094 0.129 0.000 1.022 111 V CA -0.300 62.057 62.300 0.094 0.000 0.830 111 V CB 0.953 32.825 31.823 0.081 0.000 1.012 111 V HN 0.936 nan 8.190 nan 0.000 0.452 112 S N 2.843 118.631 115.700 0.146 0.000 2.565 112 S HA 0.413 4.883 4.470 0.000 0.000 0.269 112 S C 0.628 175.300 174.600 0.120 0.000 1.153 112 S CA -0.220 58.078 58.200 0.164 0.000 0.835 112 S CB 2.344 65.741 63.200 0.327 0.000 1.122 112 S HN 0.512 nan 8.310 nan 0.000 0.462 113 S N 1.280 117.016 115.700 0.060 0.000 2.528 113 S HA 0.350 4.821 4.470 0.000 0.000 0.219 113 S C 0.881 175.483 174.600 0.003 0.000 0.985 113 S CA 0.340 58.557 58.200 0.027 0.000 0.914 113 S CB -0.143 63.056 63.200 -0.001 0.000 0.776 113 S HN 0.934 nan 8.310 nan 0.000 0.526 114 A N 2.645 125.440 122.820 -0.041 0.000 2.448 114 A HA 0.326 4.646 4.320 0.000 0.000 0.239 114 A C 0.423 178.002 177.584 -0.008 0.000 1.080 114 A CA -0.267 51.654 52.037 -0.192 0.000 0.779 114 A CB 0.084 18.641 19.000 -0.738 0.000 1.026 114 A HN 0.513 nan 8.150 nan 0.000 0.499 115 K N 0.605 120.986 120.400 -0.030 0.000 2.110 115 K HA 0.508 4.828 4.320 0.000 0.000 0.263 115 K C -0.568 176.185 176.600 0.254 0.000 0.975 115 K CA -0.399 55.950 56.287 0.103 0.000 0.895 115 K CB 0.793 33.323 32.500 0.050 0.000 1.060 115 K HN 0.411 nan 8.250 nan 0.000 0.448 116 T N 2.395 117.111 114.554 0.270 0.000 2.902 116 T HA 0.091 4.441 4.350 0.000 0.000 0.301 116 T C -0.528 174.328 174.700 0.260 0.000 1.012 116 T CA 0.077 62.364 62.100 0.312 0.000 1.151 116 T CB 0.331 69.316 68.868 0.195 0.000 0.946 116 T HN 0.609 nan 8.240 nan 0.000 0.542 117 T N 6.352 121.096 114.554 0.318 0.000 2.928 117 T HA 0.441 4.791 4.350 0.000 0.000 0.296 117 T C -2.592 172.217 174.700 0.182 0.000 1.000 117 T CA -1.200 61.026 62.100 0.210 0.000 0.989 117 T CB 2.007 70.974 68.868 0.165 0.000 1.005 117 T HN 0.329 nan 8.240 nan 0.000 0.442 118 P HA 0.334 nan 4.420 nan 0.000 0.274 118 P C -2.738 174.547 177.300 -0.026 0.000 1.237 118 P CA -1.559 61.575 63.100 0.056 0.000 0.793 118 P CB 0.120 31.867 31.700 0.080 0.000 0.977 119 P HA 0.200 nan 4.420 nan 0.000 0.281 119 P C -0.704 176.522 177.300 -0.123 0.000 1.264 119 P CA -0.428 62.630 63.100 -0.070 0.000 0.824 119 P CB 0.877 32.478 31.700 -0.165 0.000 1.092 120 S N 0.120 115.708 115.700 -0.186 0.000 2.437 120 S HA 0.366 4.836 4.470 0.000 0.000 0.305 120 S C -0.160 174.094 174.600 -0.577 0.000 1.109 120 S CA -0.596 57.366 58.200 -0.396 0.000 1.099 120 S CB 0.767 63.668 63.200 -0.499 0.000 1.004 120 S HN 0.183 nan 8.310 nan 0.000 0.475 121 V N 4.882 124.504 119.914 -0.486 0.000 2.350 121 V HA 0.389 4.509 4.120 0.000 0.000 0.276 121 V C -1.270 174.640 176.094 -0.306 0.000 1.028 121 V CA -0.573 61.522 62.300 -0.342 0.000 0.860 121 V CB 0.004 31.711 31.823 -0.193 0.000 0.990 121 V HN 0.752 nan 8.190 nan 0.000 0.453 122 Y N 6.459 126.771 120.300 0.020 0.000 2.352 122 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 122 Y C -2.056 173.870 175.900 0.043 0.000 0.992 122 Y CA -3.332 54.786 58.100 0.031 0.000 1.100 122 Y CB 1.703 40.185 38.460 0.036 0.000 1.192 122 Y HN 0.425 nan 8.280 nan 0.000 0.458 123 P HA 0.245 nan 4.420 nan 0.000 0.275 123 P C -0.993 176.397 177.300 0.150 0.000 1.228 123 P CA -0.163 63.037 63.100 0.167 0.000 0.786 123 P CB 1.535 33.327 31.700 0.154 0.000 0.927 124 L N 2.064 123.367 121.223 0.135 0.000 2.353 124 L HA 0.615 4.955 4.340 0.000 0.000 0.270 124 L C 0.286 177.176 176.870 0.033 0.000 1.003 124 L CA -0.683 54.208 54.840 0.085 0.000 0.862 124 L CB 1.459 43.569 42.059 0.085 0.000 1.221 124 L HN 0.374 nan 8.230 nan 0.000 0.430 125 A N 4.851 127.696 122.820 0.042 0.000 2.340 125 A HA 0.936 5.256 4.320 0.000 0.000 0.331 125 A C -2.401 175.199 177.584 0.026 0.000 1.140 125 A CA -1.424 50.624 52.037 0.019 0.000 0.801 125 A CB 0.793 19.892 19.000 0.165 0.000 1.234 125 A HN 0.441 nan 8.150 nan 0.000 0.469 126 P HA 0.130 nan 4.420 nan 0.000 0.269 126 P C 1.033 178.378 177.300 0.074 0.000 1.215 126 P CA 0.411 63.531 63.100 0.032 0.000 0.780 126 P CB 0.784 32.502 31.700 0.029 0.000 0.898 127 G N 2.340 111.170 108.800 0.050 0.000 2.552 127 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 127 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 127 G C 0.596 175.533 174.900 0.062 0.000 1.240 127 G CA 1.550 46.680 45.100 0.049 0.000 0.796 127 G HN 0.773 nan 8.290 nan 0.000 0.568 128 T N -2.952 111.637 114.554 0.057 0.000 2.762 128 T HA 0.698 5.048 4.350 0.000 0.000 0.272 128 T C -0.240 174.504 174.700 0.073 0.000 0.982 128 T CA -0.151 61.984 62.100 0.059 0.000 1.013 128 T CB 1.668 70.559 68.868 0.039 0.000 1.309 128 T HN 0.635 nan 8.240 nan 0.000 0.572 129 A N 0.388 123.246 122.820 0.064 0.000 2.354 129 A HA 0.725 5.045 4.320 0.000 0.000 0.281 129 A C 0.681 178.296 177.584 0.052 0.000 1.174 129 A CA -0.409 51.670 52.037 0.070 0.000 0.828 129 A CB -0.741 18.291 19.000 0.053 0.000 1.099 129 A HN 1.259 nan 8.150 nan 0.000 0.516 134 K N 1.145 121.558 120.400 0.022 0.000 2.230 134 K HA 0.241 4.562 4.320 0.000 0.000 0.253 134 K C 0.842 177.454 176.600 0.019 0.000 1.008 134 K CA 0.719 57.020 56.287 0.024 0.000 0.910 134 K CB 1.007 33.519 32.500 0.018 0.000 0.994 134 K HN 0.926 nan 8.250 nan 0.000 0.495 135 S N -0.157 115.556 115.700 0.020 0.000 3.711 135 S HA -0.178 4.293 4.470 0.000 0.000 0.374 135 S C -0.076 174.532 174.600 0.014 0.000 0.969 135 S CA 0.851 59.060 58.200 0.015 0.000 1.198 135 S CB -1.248 61.959 63.200 0.011 0.000 0.903 135 S HN 0.803 nan 8.310 nan 0.000 0.493 136 S N 0.864 116.574 115.700 0.018 0.000 3.888 136 S HA 0.867 5.337 4.470 0.000 0.000 0.307 136 S C -0.615 173.991 174.600 0.010 0.000 1.122 136 S CA -0.988 57.218 58.200 0.011 0.000 1.197 136 S CB 0.609 63.815 63.200 0.010 0.000 1.533 136 S HN 0.319 nan 8.310 nan 0.000 0.696 137 M N 1.385 120.986 119.600 0.001 0.000 2.644 137 M HA 0.766 5.247 4.480 0.000 0.000 0.316 137 M C -1.021 175.270 176.300 -0.015 0.000 1.200 137 M CA -0.961 54.330 55.300 -0.014 0.000 0.944 137 M CB 1.544 34.124 32.600 -0.033 0.000 1.691 137 M HN 0.663 nan 8.290 nan 0.000 0.471 138 V N 1.203 121.093 119.914 -0.039 0.000 2.686 138 V HA 0.619 4.739 4.120 0.000 0.000 0.306 138 V C -0.923 175.072 176.094 -0.166 0.000 1.065 138 V CA -0.194 62.066 62.300 -0.068 0.000 0.894 138 V CB 2.394 34.212 31.823 -0.009 0.000 1.004 138 V HN 0.953 nan 8.190 nan 0.000 0.424 139 T N 8.007 122.457 114.554 -0.173 0.000 2.795 139 T HA 0.694 5.044 4.350 0.000 0.000 0.282 139 T C -0.416 174.113 174.700 -0.285 0.000 0.980 139 T CA -0.190 61.781 62.100 -0.215 0.000 1.012 139 T CB 1.000 69.790 68.868 -0.129 0.000 0.936 139 T HN 0.533 nan 8.240 nan 0.000 0.457 140 L N 1.477 122.478 121.223 -0.370 0.000 2.279 140 L HA 0.966 5.306 4.340 0.000 0.000 0.262 140 L C 0.542 177.289 176.870 -0.204 0.000 1.019 140 L CA -1.017 53.602 54.840 -0.369 0.000 0.823 140 L CB 2.266 43.980 42.059 -0.576 0.000 1.358 140 L HN 0.823 nan 8.230 nan 0.000 0.432 141 G N -0.811 108.004 108.800 0.024 0.000 2.600 141 G HA2 0.578 4.538 3.960 0.000 0.000 0.293 141 G HA3 0.578 4.538 3.960 0.000 0.000 0.293 141 G C -2.279 172.857 174.900 0.393 0.000 1.408 141 G CA -0.328 44.931 45.100 0.264 0.000 0.782 141 G HN 0.597 nan 8.290 nan 0.000 0.482 142 c N -0.617 118.207 118.600 0.372 0.000 2.698 142 c HA 0.764 5.335 4.570 0.000 0.000 0.309 142 c C -0.962 173.229 174.090 0.168 0.000 1.186 142 c CA -0.569 55.879 56.329 0.198 0.000 1.474 142 c CB 1.169 43.682 42.510 0.005 0.000 2.020 142 c HN 0.809 nan 8.230 nan 0.000 0.474 143 L N 4.234 125.545 121.223 0.147 0.000 2.319 143 L HA 0.747 5.087 4.340 0.000 0.000 0.281 143 L C -0.845 176.081 176.870 0.093 0.000 1.005 143 L CA 0.025 54.960 54.840 0.158 0.000 0.828 143 L CB 1.458 43.650 42.059 0.222 0.000 1.227 143 L HN 0.480 nan 8.230 nan 0.000 0.415 144 V N 5.495 125.461 119.914 0.087 0.000 2.311 144 V HA 0.483 4.603 4.120 0.000 0.000 0.275 144 V C -0.032 176.163 176.094 0.168 0.000 1.022 144 V CA -0.617 61.706 62.300 0.038 0.000 0.830 144 V CB 0.900 32.715 31.823 -0.014 0.000 1.012 144 V HN 0.760 nan 8.190 nan 0.000 0.452 145 K N 3.248 123.705 120.400 0.096 0.000 2.316 145 K HA 0.645 4.966 4.320 0.000 0.000 0.251 145 K C 0.648 177.322 176.600 0.123 0.000 0.934 145 K CA 0.107 56.481 56.287 0.145 0.000 0.802 145 K CB 1.756 34.363 32.500 0.178 0.000 1.171 145 K HN 0.907 nan 8.250 nan 0.000 0.426 146 G N 3.133 111.991 108.800 0.097 0.000 2.212 146 G HA2 -0.267 3.693 3.960 0.000 0.000 0.255 146 G HA3 -0.267 3.693 3.960 0.000 0.000 0.255 146 G C -0.756 174.196 174.900 0.087 0.000 1.062 146 G CA 0.839 45.970 45.100 0.052 0.000 0.815 146 G HN 0.651 nan 8.290 nan 0.000 0.497 147 Y N -2.092 118.229 120.300 0.034 0.000 2.567 147 Y HA 0.888 5.438 4.550 0.000 0.000 0.333 147 Y C -0.436 175.611 175.900 0.245 0.000 1.106 147 Y CA -3.177 54.904 58.100 -0.033 0.000 1.157 147 Y CB 1.486 39.727 38.460 -0.365 0.000 1.277 147 Y HN 0.473 nan 8.280 nan 0.000 0.490 148 F N 3.238 123.322 119.950 0.223 0.000 2.639 148 F HA 0.571 5.098 4.527 0.000 0.000 0.320 148 F C -3.058 172.990 175.800 0.413 0.000 1.128 148 F CA -1.922 56.261 58.000 0.305 0.000 1.037 148 F CB 2.171 41.250 39.000 0.132 0.000 1.288 148 F HN 0.469 nan 8.300 nan 0.000 0.463 149 P HA 0.299 nan 4.420 nan 0.000 0.336 149 P C -1.043 176.257 177.300 -0.000 0.000 1.288 149 P CA -0.248 62.437 63.100 -0.692 0.000 0.766 149 P CB 1.371 32.539 31.700 -0.886 0.000 1.461 150 E N 0.007 120.089 120.200 -0.198 0.000 2.349 150 E HA 0.301 4.651 4.350 0.000 0.000 0.262 150 E C -1.768 174.789 176.600 -0.073 0.000 1.088 150 E CA -1.161 55.169 56.400 -0.116 0.000 0.899 150 E CB 0.177 29.674 29.700 -0.339 0.000 1.044 150 E HN 0.435 nan 8.360 nan 0.000 0.420 151 P HA 0.441 nan 4.420 nan 0.000 0.330 151 P C -0.965 176.323 177.300 -0.021 0.000 1.274 151 P CA -0.580 62.502 63.100 -0.029 0.000 0.802 151 P CB 1.423 33.090 31.700 -0.055 0.000 1.384 152 V N -0.631 119.219 119.914 -0.107 0.000 2.851 152 V HA 0.404 4.524 4.120 0.000 0.000 0.307 152 V C -0.549 175.464 176.094 -0.135 0.000 1.129 152 V CA -0.419 61.768 62.300 -0.188 0.000 0.932 152 V CB 2.266 33.764 31.823 -0.542 0.000 1.024 152 V HN 0.844 nan 8.190 nan 0.000 0.426 153 T N 2.643 117.127 114.554 -0.117 0.000 2.829 153 T HA 0.869 5.220 4.350 0.000 0.000 0.282 153 T C -0.546 174.084 174.700 -0.118 0.000 0.990 153 T CA -0.567 61.478 62.100 -0.091 0.000 1.028 153 T CB 1.665 70.490 68.868 -0.070 0.000 0.951 153 T HN 0.430 nan 8.240 nan 0.000 0.460 163 S N -0.551 115.175 115.700 0.044 0.000 3.402 163 S HA -0.188 4.283 4.470 0.000 0.000 0.329 163 S C 1.343 175.963 174.600 0.033 0.000 1.194 163 S CA 1.984 60.196 58.200 0.021 0.000 0.951 163 S CB -1.294 61.917 63.200 0.019 0.000 0.975 163 S HN 1.142 nan 8.310 nan 0.000 0.574 164 G N -0.280 108.555 108.800 0.058 0.000 2.232 164 G HA2 -0.318 3.642 3.960 0.000 0.000 0.226 164 G HA3 -0.318 3.642 3.960 0.000 0.000 0.226 164 G C 0.897 175.836 174.900 0.066 0.000 0.996 164 G CA 0.766 45.902 45.100 0.061 0.000 0.626 164 G HN 1.666 nan 8.290 nan 0.000 0.509 165 S N -0.458 115.281 115.700 0.065 0.000 2.547 165 S HA 0.320 4.790 4.470 0.000 0.000 0.235 165 S C 0.983 175.620 174.600 0.061 0.000 0.980 165 S CA 0.839 59.072 58.200 0.055 0.000 0.941 165 S CB 0.149 63.380 63.200 0.051 0.000 0.763 165 S HN 0.724 nan 8.310 nan 0.000 0.532 166 L N 1.750 123.028 121.223 0.092 0.000 2.324 166 L HA 0.422 4.762 4.340 0.000 0.000 0.274 166 L C -0.001 176.917 176.870 0.081 0.000 1.012 166 L CA -0.288 54.599 54.840 0.078 0.000 0.859 166 L CB 1.530 43.657 42.059 0.113 0.000 1.224 166 L HN 0.227 nan 8.230 nan 0.000 0.429 167 S N -0.148 115.572 115.700 0.034 0.000 2.641 167 S HA 0.056 4.527 4.470 0.000 0.000 0.239 167 S C 0.680 175.272 174.600 -0.012 0.000 1.081 167 S CA -0.043 58.176 58.200 0.031 0.000 0.904 167 S CB 0.503 63.720 63.200 0.028 0.000 0.803 167 S HN 0.702 nan 8.310 nan 0.000 0.510 168 S N 1.432 117.112 115.700 -0.034 0.000 2.565 168 S HA 0.617 5.087 4.470 0.000 0.000 0.276 168 S C 0.670 175.199 174.600 -0.119 0.000 1.326 168 S CA 0.066 58.230 58.200 -0.061 0.000 1.045 168 S CB 0.508 63.679 63.200 -0.048 0.000 0.918 168 S HN 1.061 nan 8.310 nan 0.000 0.505 172 H N 1.827 120.828 119.070 -0.115 0.000 2.727 172 H HA 0.580 5.136 4.556 0.000 0.000 0.330 172 H C -0.731 174.411 175.328 -0.310 0.000 0.986 172 H CA -0.549 55.334 56.048 -0.276 0.000 1.251 172 H CB 2.033 31.555 29.762 -0.400 0.000 1.493 172 H HN 0.585 nan 8.280 nan 0.000 0.515 173 T N 4.686 119.143 114.554 -0.162 0.000 2.770 173 T HA 0.241 4.591 4.350 0.000 0.000 0.283 173 T C -0.295 174.278 174.700 -0.212 0.000 0.988 173 T CA -0.636 61.432 62.100 -0.053 0.000 0.957 173 T CB 0.223 69.123 68.868 0.052 0.000 0.930 173 T HN 0.208 nan 8.240 nan 0.000 0.443 174 F N 3.488 123.494 119.950 0.093 0.000 2.384 174 F HA 0.420 4.947 4.527 0.000 0.000 0.338 174 F C -1.735 174.107 175.800 0.069 0.000 1.103 174 F CA -2.610 55.430 58.000 0.066 0.000 1.157 174 F CB -0.126 38.915 39.000 0.069 0.000 1.167 174 F HN 0.331 nan 8.300 nan 0.000 0.529 175 P HA 0.117 nan 4.420 nan 0.000 0.267 175 P C -0.832 176.579 177.300 0.184 0.000 1.201 175 P CA -0.228 62.961 63.100 0.149 0.000 0.775 175 P CB 0.433 32.204 31.700 0.118 0.000 0.854 176 A N 2.159 125.077 122.820 0.163 0.000 2.351 176 A HA 0.406 4.726 4.320 0.000 0.000 0.257 176 A C -0.380 177.347 177.584 0.239 0.000 1.087 176 A CA -0.258 51.906 52.037 0.212 0.000 0.798 176 A CB 0.195 19.303 19.000 0.180 0.000 1.033 176 A HN 0.367 nan 8.150 nan 0.000 0.488 177 V N 3.245 123.298 119.914 0.231 0.000 2.357 177 V HA 0.297 4.417 4.120 0.000 0.000 0.284 177 V C -0.248 175.918 176.094 0.119 0.000 1.018 177 V CA -0.492 61.907 62.300 0.166 0.000 0.841 177 V CB 1.063 32.942 31.823 0.092 0.000 0.991 177 V HN 0.819 nan 8.190 nan 0.000 0.437 178 L N 4.814 126.066 121.223 0.048 0.000 2.371 178 L HA 0.625 4.965 4.340 0.000 0.000 0.272 178 L C -0.272 176.484 176.870 -0.189 0.000 1.124 178 L CA 0.678 55.345 54.840 -0.289 0.000 0.816 178 L CB 1.118 42.961 42.059 -0.360 0.000 1.129 178 L HN 0.869 nan 8.230 nan 0.000 0.448 179 Q N 3.662 123.317 119.800 -0.243 0.000 2.429 179 Q HA 0.467 4.807 4.340 0.000 0.000 0.247 179 Q C -0.956 174.942 176.000 -0.169 0.000 0.915 179 Q CA -0.142 55.569 55.803 -0.153 0.000 0.971 179 Q CB 1.175 29.858 28.738 -0.093 0.000 1.468 179 Q HN 0.989 nan 8.270 nan 0.000 0.439 184 L N 0.839 121.864 121.223 -0.330 0.000 2.455 184 L HA 0.452 4.792 4.340 0.000 0.000 0.264 184 L C -1.060 175.580 176.870 -0.382 0.000 0.968 184 L CA -0.838 53.860 54.840 -0.237 0.000 0.827 184 L CB 1.925 43.904 42.059 -0.133 0.000 1.317 184 L HN -0.182 nan 8.230 nan 0.000 0.407 185 Y N 0.540 120.638 120.300 -0.337 0.000 2.376 185 Y HA 0.606 5.156 4.550 0.000 0.000 0.325 185 Y C 0.402 176.045 175.900 -0.429 0.000 1.199 185 Y CA -0.359 57.432 58.100 -0.514 0.000 1.206 185 Y CB 2.176 40.015 38.460 -1.034 0.000 1.229 185 Y HN 0.366 nan 8.280 nan 0.000 0.480 186 T N 3.990 118.569 114.554 0.041 0.000 2.971 186 T HA 0.590 4.941 4.350 0.000 0.000 0.304 186 T C -1.558 173.283 174.700 0.234 0.000 1.038 186 T CA -0.679 61.513 62.100 0.153 0.000 1.007 186 T CB 1.094 70.022 68.868 0.100 0.000 1.055 186 T HN 0.593 nan 8.240 nan 0.000 0.451 187 L N 2.702 124.100 121.223 0.291 0.000 2.424 187 L HA 0.937 5.278 4.340 0.000 0.000 0.258 187 L C -0.844 176.156 176.870 0.217 0.000 0.995 187 L CA -0.513 54.484 54.840 0.262 0.000 0.821 187 L CB 2.426 44.666 42.059 0.301 0.000 1.383 187 L HN 0.815 nan 8.230 nan 0.000 0.410 188 T N -0.413 114.291 114.554 0.250 0.000 2.901 188 T HA 0.723 5.073 4.350 0.000 0.000 0.293 188 T C -0.775 174.191 174.700 0.443 0.000 1.084 188 T CA -0.735 61.525 62.100 0.266 0.000 1.008 188 T CB 1.715 70.672 68.868 0.148 0.000 1.170 188 T HN 0.669 nan 8.240 nan 0.000 0.509 189 S N 0.410 116.366 115.700 0.427 0.000 2.543 189 S HA 0.712 5.182 4.470 0.000 0.000 0.271 189 S C -0.967 173.928 174.600 0.492 0.000 1.148 189 S CA -0.510 57.981 58.200 0.486 0.000 0.914 189 S CB 1.184 64.643 63.200 0.430 0.000 1.096 189 S HN 1.393 nan 8.310 nan 0.000 0.471 190 S N 2.420 118.348 115.700 0.380 0.000 2.600 190 S HA 0.893 5.363 4.470 0.000 0.000 0.300 190 S C -0.981 173.505 174.600 -0.191 0.000 1.087 190 S CA -0.770 57.507 58.200 0.127 0.000 0.965 190 S CB 1.632 64.941 63.200 0.182 0.000 1.089 190 S HN 1.264 nan 8.310 nan 0.000 0.496 191 V N 1.310 120.934 119.914 -0.483 0.000 2.733 191 V HA 0.694 4.814 4.120 0.000 0.000 0.306 191 V C -1.138 174.669 176.094 -0.478 0.000 1.084 191 V CA -0.110 61.794 62.300 -0.661 0.000 0.905 191 V CB 2.162 33.210 31.823 -1.292 0.000 1.010 191 V HN 1.142 nan 8.190 nan 0.000 0.424 192 T N 6.202 120.538 114.554 -0.362 0.000 2.797 192 T HA 0.754 5.104 4.350 0.000 0.000 0.279 192 T C -0.547 174.023 174.700 -0.216 0.000 0.991 192 T CA -0.268 61.676 62.100 -0.260 0.000 0.979 192 T CB 1.345 70.094 68.868 -0.198 0.000 0.943 192 T HN 1.255 nan 8.240 nan 0.000 0.444 193 V N 1.265 121.077 119.914 -0.171 0.000 3.114 193 V HA 0.742 4.863 4.120 0.000 0.000 0.308 193 V C -3.209 172.862 176.094 -0.039 0.000 1.168 193 V CA -3.349 58.890 62.300 -0.101 0.000 1.015 193 V CB 1.762 33.531 31.823 -0.090 0.000 1.050 193 V HN 0.470 nan 8.190 nan 0.000 0.433 194 P HA 0.129 nan 4.420 nan 0.000 0.266 194 P C 1.083 178.418 177.300 0.058 0.000 1.195 194 P CA 0.706 63.816 63.100 0.016 0.000 0.768 194 P CB 0.746 32.456 31.700 0.016 0.000 0.838 195 S N 0.274 116.011 115.700 0.061 0.000 2.493 195 S HA -0.086 4.384 4.470 0.000 0.000 0.243 195 S C 0.966 175.627 174.600 0.101 0.000 0.991 195 S CA 0.719 58.982 58.200 0.104 0.000 0.957 195 S CB -0.640 62.605 63.200 0.076 0.000 0.756 195 S HN 0.374 nan 8.310 nan 0.000 0.521 203 S N 0.387 115.963 115.700 -0.208 0.000 2.359 203 S HA -0.126 4.344 4.470 0.000 0.000 0.224 203 S C 0.950 175.517 174.600 -0.055 0.000 1.035 203 S CA 0.881 59.018 58.200 -0.104 0.000 1.018 203 S CB -0.375 62.797 63.200 -0.047 0.000 0.876 203 S HN 0.523 nan 8.310 nan 0.000 0.448 204 Q N 1.621 121.422 119.800 0.001 0.000 2.235 204 Q HA 0.451 4.791 4.340 0.000 0.000 0.256 204 Q C -0.407 175.660 176.000 0.112 0.000 0.951 204 Q CA -0.454 55.382 55.803 0.055 0.000 0.890 204 Q CB 1.669 30.456 28.738 0.082 0.000 1.279 204 Q HN 0.523 nan 8.270 nan 0.000 0.444 205 T N -1.524 113.098 114.554 0.113 0.000 2.869 205 T HA 0.430 4.780 4.350 0.000 0.000 0.295 205 T C -0.174 174.667 174.700 0.235 0.000 0.987 205 T CA -0.618 61.583 62.100 0.169 0.000 1.109 205 T CB 0.555 69.493 68.868 0.116 0.000 0.932 205 T HN 0.246 nan 8.240 nan 0.000 0.518 206 V N 4.048 124.163 119.914 0.335 0.000 2.448 206 V HA 0.581 4.702 4.120 0.000 0.000 0.295 206 V C 0.128 176.427 176.094 0.343 0.000 1.025 206 V CA -0.648 61.847 62.300 0.325 0.000 0.859 206 V CB 1.870 33.848 31.823 0.258 0.000 0.988 206 V HN 1.178 nan 8.190 nan 0.000 0.431 207 T N 3.379 118.126 114.554 0.321 0.000 2.886 207 T HA 0.394 4.744 4.350 0.000 0.000 0.292 207 T C -0.448 174.255 174.700 0.005 0.000 1.012 207 T CA -0.447 61.757 62.100 0.174 0.000 0.982 207 T CB 1.406 70.326 68.868 0.088 0.000 1.018 207 T HN 0.948 nan 8.240 nan 0.000 0.451 208 c N 3.077 121.471 118.600 -0.344 0.000 2.303 208 c HA 0.741 5.311 4.570 0.000 0.000 0.326 208 c C -0.223 173.585 174.090 -0.470 0.000 1.285 208 c CA -1.123 54.668 56.329 -0.897 0.000 1.675 208 c CB -1.165 40.413 42.510 -1.552 0.000 2.289 208 c HN 0.882 nan 8.230 nan 0.000 0.512 209 N N 2.591 121.050 118.700 -0.402 0.000 2.425 209 N HA 0.602 5.342 4.740 0.000 0.000 0.268 209 N C -0.974 174.392 175.510 -0.239 0.000 0.991 209 N CA -0.471 52.436 53.050 -0.237 0.000 0.931 209 N CB 1.750 40.146 38.487 -0.152 0.000 1.130 209 N HN 0.645 nan 8.380 nan 0.000 0.493 210 V N 0.953 120.750 119.914 -0.194 0.000 2.487 210 V HA 0.818 4.938 4.120 0.000 0.000 0.298 210 V C -0.356 175.660 176.094 -0.130 0.000 1.028 210 V CA -0.878 61.314 62.300 -0.181 0.000 0.860 210 V CB 1.324 33.027 31.823 -0.200 0.000 0.991 210 V HN 0.792 nan 8.190 nan 0.000 0.427 211 A N 3.007 125.759 122.820 -0.114 0.000 2.343 211 A HA 0.693 5.014 4.320 0.000 0.000 0.316 211 A C -0.737 176.820 177.584 -0.045 0.000 1.104 211 A CA -0.502 51.492 52.037 -0.073 0.000 0.768 211 A CB 0.892 19.851 19.000 -0.069 0.000 1.213 211 A HN 0.982 nan 8.150 nan 0.000 0.456 212 H N 4.502 123.489 119.070 -0.138 0.000 2.736 212 H HA 0.278 4.834 4.556 0.000 0.000 0.271 212 H C -2.242 173.035 175.328 -0.085 0.000 1.184 212 H CA -1.913 54.050 56.048 -0.142 0.000 1.378 212 H CB 1.526 31.204 29.762 -0.139 0.000 1.428 212 H HN 0.372 nan 8.280 nan 0.000 0.500 213 P HA -0.182 nan 4.420 nan 0.000 0.216 213 P C 1.406 178.523 177.300 -0.306 0.000 1.153 213 P CA 1.955 64.914 63.100 -0.234 0.000 0.858 213 P CB 0.211 31.805 31.700 -0.177 0.000 0.789 214 A N -0.252 122.254 122.820 -0.523 0.000 1.978 214 A HA -0.180 4.140 4.320 0.000 0.000 0.220 214 A C 2.129 179.570 177.584 -0.237 0.000 1.170 214 A CA 2.313 54.121 52.037 -0.381 0.000 0.636 214 A CB -1.327 17.429 19.000 -0.406 0.000 0.810 214 A HN 0.374 nan 8.150 nan 0.000 0.448 215 S N -2.607 112.941 115.700 -0.253 0.000 2.539 215 S HA 0.279 4.749 4.470 0.000 0.000 0.221 215 S C 0.603 175.197 174.600 -0.010 0.000 0.987 215 S CA 0.784 58.982 58.200 -0.002 0.000 0.929 215 S CB -0.177 63.154 63.200 0.219 0.000 0.832 215 S HN 0.838 nan 8.310 nan 0.000 0.492 216 S N 0.656 116.317 115.700 -0.065 0.000 3.521 216 S HA -0.138 4.333 4.470 0.000 0.000 0.328 216 S C 0.165 174.756 174.600 -0.015 0.000 1.165 216 S CA 1.109 59.284 58.200 -0.042 0.000 0.941 216 S CB -2.469 60.714 63.200 -0.028 0.000 0.951 216 S HN 0.769 nan 8.310 nan 0.000 0.539 217 T N 2.014 116.573 114.554 0.007 0.000 2.867 217 T HA 0.599 4.949 4.350 0.000 0.000 0.282 217 T C -0.143 174.556 174.700 -0.002 0.000 1.000 217 T CA -0.564 61.547 62.100 0.018 0.000 1.042 217 T CB 1.519 70.419 68.868 0.053 0.000 0.973 217 T HN 0.029 nan 8.240 nan 0.000 0.465 218 K N 2.270 122.658 120.400 -0.019 0.000 2.482 218 K HA 0.653 4.973 4.320 0.000 0.000 0.251 218 K C -1.744 174.828 176.600 -0.047 0.000 0.936 218 K CA -0.663 55.600 56.287 -0.039 0.000 0.791 218 K CB 2.023 34.500 32.500 -0.038 0.000 1.213 218 K HN 0.435 nan 8.250 nan 0.000 0.428 219 V N 2.948 122.819 119.914 -0.070 0.000 2.789 219 V HA 0.451 4.572 4.120 0.000 0.000 0.311 219 V C -1.015 175.025 176.094 -0.090 0.000 1.073 219 V CA -0.907 61.348 62.300 -0.075 0.000 0.921 219 V CB 2.232 34.000 31.823 -0.093 0.000 1.009 219 V HN 0.658 nan 8.190 nan 0.000 0.426 220 D N 3.293 123.652 120.400 -0.069 0.000 2.469 220 D HA 0.349 4.989 4.640 0.000 0.000 0.251 220 D C -0.653 175.617 176.300 -0.050 0.000 1.173 220 D CA -0.556 53.401 54.000 -0.071 0.000 0.882 220 D CB 2.353 43.127 40.800 -0.043 0.000 1.129 220 D HN 0.352 nan 8.370 nan 0.000 0.549 221 K N 2.061 122.420 120.400 -0.068 0.000 2.316 221 K HA 0.194 4.515 4.320 0.000 0.000 0.267 221 K C -0.348 176.266 176.600 0.023 0.000 1.025 221 K CA -0.720 55.556 56.287 -0.019 0.000 0.896 221 K CB 1.093 33.577 32.500 -0.026 0.000 1.124 221 K HN 0.105 nan 8.250 nan 0.000 0.451 222 K N 5.416 125.857 120.400 0.068 0.000 2.270 222 K HA 0.179 4.500 4.320 0.000 0.000 0.276 222 K C -0.157 176.550 176.600 0.179 0.000 1.023 222 K CA -0.557 55.806 56.287 0.128 0.000 0.955 222 K CB 0.507 33.076 32.500 0.116 0.000 0.975 222 K HN 0.472 nan 8.250 nan 0.000 0.471 227 P HA 0.256 nan 4.420 nan 0.000 0.265 227 P C 0.140 177.523 177.300 0.139 0.000 1.187 227 P CA -0.031 63.185 63.100 0.194 0.000 0.766 227 P CB 0.362 32.011 31.700 -0.084 0.000 0.820 228 R N 0.000 120.590 120.500 0.150 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.157 56.100 0.095 0.000 0.921 228 R CB 0.000 30.352 30.300 0.087 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535