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 3h8c_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSXWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.041 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.185 nan 4.420 nan 0.000 0.272 2 P C 0.473 177.808 177.300 0.058 0.000 1.243 2 P CA -0.302 62.806 63.100 0.013 0.000 0.803 2 P CB 0.705 32.374 31.700 -0.051 0.000 0.974 3 R N -0.666 119.857 120.500 0.038 0.000 2.119 3 R HA 0.137 4.477 4.340 -0.000 0.000 0.222 3 R C 0.654 177.051 176.300 0.162 0.000 1.088 3 R CA 0.744 56.893 56.100 0.082 0.000 0.984 3 R CB -0.405 29.986 30.300 0.152 0.000 0.884 3 R HN 0.510 nan 8.270 nan 0.000 0.447 4 S N -0.712 114.966 115.700 -0.037 0.000 2.627 4 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 4 S C -0.989 173.259 174.600 -0.586 0.000 1.127 4 S CA -0.719 57.302 58.200 -0.298 0.000 0.863 4 S CB 3.121 66.223 63.200 -0.162 0.000 1.121 4 S HN -0.137 nan 8.310 nan 0.000 0.479 5 V N 1.454 120.882 119.914 -0.810 0.000 2.851 5 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 5 V C -1.551 174.196 176.094 -0.578 0.000 1.129 5 V CA -0.633 61.189 62.300 -0.796 0.000 0.932 5 V CB 2.214 33.431 31.823 -1.011 0.000 1.024 5 V HN 0.949 nan 8.190 nan 0.000 0.426 6 D N 2.138 122.215 120.400 -0.539 0.000 2.714 6 D HA 0.220 4.860 4.640 -0.000 0.000 0.264 6 D C 0.509 176.665 176.300 -0.240 0.000 1.231 6 D CA -0.407 53.413 54.000 -0.300 0.000 0.802 6 D CB 0.513 41.198 40.800 -0.192 0.000 1.319 6 D HN 0.578 nan 8.370 nan 0.000 0.528 7 W N 1.307 122.524 121.300 -0.138 0.000 2.361 7 W HA -0.172 4.487 4.660 -0.000 0.000 0.270 7 W C 2.154 178.641 176.519 -0.055 0.000 1.210 7 W CA 0.319 57.554 57.345 -0.184 0.000 1.174 7 W CB 0.136 29.465 29.460 -0.218 0.000 1.131 7 W HN 0.209 nan 8.180 nan 0.000 0.575 8 R N 0.224 120.818 120.500 0.158 0.000 2.092 8 R HA -0.129 4.210 4.340 -0.000 0.000 0.231 8 R C 1.643 177.984 176.300 0.069 0.000 1.119 8 R CA 1.465 57.625 56.100 0.101 0.000 0.970 8 R CB -0.477 29.824 30.300 0.002 0.000 0.864 8 R HN 0.342 nan 8.270 nan 0.000 0.440 9 E N 0.410 120.628 120.200 0.031 0.000 2.472 9 E HA -0.098 4.252 4.350 -0.000 0.000 0.200 9 E C 1.094 177.747 176.600 0.088 0.000 1.046 9 E CA 0.571 56.986 56.400 0.024 0.000 0.871 9 E CB 0.232 29.914 29.700 -0.030 0.000 0.806 9 E HN 0.114 nan 8.360 nan 0.000 0.533 10 K N -0.599 119.912 120.400 0.184 0.000 2.358 10 K HA 0.122 4.442 4.320 -0.000 0.000 0.200 10 K C 0.954 177.748 176.600 0.323 0.000 1.030 10 K CA 0.567 57.054 56.287 0.335 0.000 1.097 10 K CB 1.471 34.299 32.500 0.547 0.000 0.862 10 K HN 0.218 nan 8.250 nan 0.000 0.534 11 G N 1.220 110.061 108.800 0.069 0.000 2.131 11 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.223 11 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.223 11 G C 0.472 174.769 174.900 -1.005 0.000 0.990 11 G CA 0.031 44.903 45.100 -0.379 0.000 0.671 11 G HN 0.239 nan 8.290 nan 0.000 0.521 12 Y N -0.153 119.836 120.300 -0.517 0.000 2.347 12 Y HA 0.332 4.882 4.550 -0.000 0.000 0.294 12 Y C 1.913 177.689 175.900 -0.206 0.000 1.117 12 Y CA 0.784 58.649 58.100 -0.390 0.000 1.184 12 Y CB 0.379 38.783 38.460 -0.094 0.000 1.047 12 Y HN 0.189 nan 8.280 nan 0.000 0.546 13 V N 1.868 121.829 119.914 0.078 0.000 2.465 13 V HA 0.208 4.328 4.120 -0.000 0.000 0.279 13 V C 0.454 176.580 176.094 0.053 0.000 1.045 13 V CA -0.805 61.556 62.300 0.102 0.000 0.938 13 V CB 0.845 32.787 31.823 0.198 0.000 0.986 13 V HN 0.285 nan 8.190 nan 0.000 0.467 14 T N 3.898 118.486 114.554 0.057 0.000 2.816 14 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 14 T C -2.470 172.282 174.700 0.087 0.000 0.993 14 T CA -1.728 60.401 62.100 0.048 0.000 0.994 14 T CB 1.039 69.928 68.868 0.035 0.000 1.025 14 T HN 0.469 nan 8.240 nan 0.000 0.529 15 P HA 0.231 nan 4.420 nan 0.000 0.270 15 P C -0.395 176.953 177.300 0.080 0.000 1.223 15 P CA -0.632 62.527 63.100 0.097 0.000 0.785 15 P CB 0.204 31.951 31.700 0.078 0.000 0.923 16 V N 2.514 122.472 119.914 0.073 0.000 2.673 16 V HA -0.028 4.092 4.120 -0.000 0.000 0.303 16 V C 0.890 176.997 176.094 0.022 0.000 1.046 16 V CA 0.758 63.057 62.300 -0.002 0.000 1.126 16 V CB -0.409 31.394 31.823 -0.033 0.000 0.934 16 V HN 0.501 nan 8.190 nan 0.000 0.487 17 K N 3.150 123.551 120.400 0.001 0.000 2.303 17 K HA 0.480 4.800 4.320 -0.000 0.000 0.233 17 K C -0.422 176.113 176.600 -0.107 0.000 1.046 17 K CA -1.010 55.294 56.287 0.029 0.000 0.895 17 K CB 1.032 33.656 32.500 0.207 0.000 1.220 17 K HN 0.555 nan 8.250 nan 0.000 0.470 18 N N 1.714 120.340 118.700 -0.123 0.000 2.461 18 N HA 0.019 4.759 4.740 -0.000 0.000 0.284 18 N C -0.059 175.247 175.510 -0.340 0.000 1.049 18 N CA -0.127 52.816 53.050 -0.179 0.000 0.889 18 N CB 1.710 40.196 38.487 -0.000 0.000 1.365 18 N HN 0.656 nan 8.380 nan 0.000 0.499 19 Q N 2.380 121.798 119.800 -0.636 0.000 2.435 19 Q HA 0.186 4.526 4.340 -0.000 0.000 0.207 19 Q C 0.896 176.962 176.000 0.109 0.000 0.956 19 Q CA 0.481 55.943 55.803 -0.568 0.000 0.917 19 Q CB 0.028 28.381 28.738 -0.642 0.000 0.997 19 Q HN 0.700 nan 8.270 nan 0.000 0.497 20 G N 1.479 110.300 108.800 0.035 0.000 2.692 20 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.248 20 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.248 20 G C -0.911 173.985 174.900 -0.005 0.000 1.340 20 G CA -0.092 45.035 45.100 0.044 0.000 0.896 20 G HN 0.470 nan 8.290 nan 0.000 0.570 21 Q N -0.304 119.482 119.800 -0.022 0.000 2.678 21 Q HA 0.478 4.818 4.340 -0.000 0.000 0.222 21 Q C 0.121 176.122 176.000 0.002 0.000 1.281 21 Q CA 0.307 56.083 55.803 -0.044 0.000 0.994 21 Q CB 0.383 29.083 28.738 -0.063 0.000 1.452 21 Q HN 1.029 nan 8.270 nan 0.000 0.570 22 c N -0.315 118.309 118.600 0.041 0.000 3.199 22 c HA 0.546 5.115 4.570 -0.000 0.000 0.392 22 c C 0.698 174.863 174.090 0.125 0.000 1.050 22 c CA -0.621 55.764 56.329 0.092 0.000 1.222 22 c CB 0.903 43.498 42.510 0.142 0.000 1.595 22 c HN 0.815 nan 8.230 nan 0.000 0.560 23 G N 4.296 113.182 108.800 0.143 0.000 3.284 23 G HA2 0.434 4.394 3.960 -0.000 0.000 0.251 23 G HA3 0.434 4.394 3.960 -0.000 0.000 0.251 23 G C 0.443 175.516 174.900 0.287 0.000 0.913 23 G CA 0.680 45.897 45.100 0.194 0.000 1.947 23 G HN 1.398 nan 8.290 nan 0.000 0.635 27 A N 1.343 123.461 122.820 -1.170 0.000 1.929 27 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 27 A C 1.736 178.939 177.584 -0.635 0.000 1.176 27 A CA 1.820 53.203 52.037 -1.091 0.000 0.628 27 A CB -1.195 16.875 19.000 -1.549 0.000 0.816 27 A HN 0.165 nan 8.150 nan 0.000 0.444 28 F N -0.066 119.566 119.950 -0.529 0.000 2.234 28 F HA -0.098 4.429 4.527 0.000 0.000 0.299 28 F C 2.906 178.547 175.800 -0.265 0.000 1.087 28 F CA 1.450 59.227 58.000 -0.372 0.000 1.340 28 F CB -0.341 38.446 39.000 -0.356 0.000 1.031 28 F HN 0.244 nan 8.300 nan 0.000 0.500 29 S N -0.322 115.322 115.700 -0.094 0.000 2.368 29 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 29 S C 2.305 176.865 174.600 -0.066 0.000 1.029 29 S CA 1.055 59.198 58.200 -0.094 0.000 0.988 29 S CB -0.475 62.648 63.200 -0.128 0.000 0.838 29 S HN 0.297 nan 8.310 nan 0.000 0.462 30 A N 1.047 123.772 122.820 -0.159 0.000 1.855 30 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 30 A C 2.470 180.088 177.584 0.056 0.000 1.191 30 A CA 2.431 54.365 52.037 -0.171 0.000 0.613 30 A CB -1.764 17.011 19.000 -0.377 0.000 0.829 30 A HN 0.742 nan 8.150 nan 0.000 0.442 31 T N -2.287 112.220 114.554 -0.077 0.000 2.720 31 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 31 T C 1.913 176.623 174.700 0.017 0.000 1.037 31 T CA 1.821 63.891 62.100 -0.050 0.000 1.144 31 T CB -1.104 67.645 68.868 -0.198 0.000 0.864 31 T HN 0.469 nan 8.240 nan 0.000 0.444 32 G N 1.532 110.340 108.800 0.013 0.000 2.459 32 G HA2 0.000 3.960 3.960 -0.000 0.000 0.217 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.217 32 G C 1.982 176.939 174.900 0.094 0.000 1.183 32 G CA 1.146 46.276 45.100 0.049 0.000 0.776 32 G HN 0.783 nan 8.290 nan 0.000 0.552 33 A N 0.316 123.226 122.820 0.150 0.000 1.877 33 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 33 A C 2.430 180.103 177.584 0.149 0.000 1.186 33 A CA 1.524 53.673 52.037 0.187 0.000 0.620 33 A CB -0.506 18.700 19.000 0.343 0.000 0.822 33 A HN 0.390 nan 8.150 nan 0.000 0.443 34 L N -0.604 120.737 121.223 0.196 0.000 2.017 34 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 34 L C 2.543 179.461 176.870 0.079 0.000 1.073 34 L CA 1.971 56.891 54.840 0.134 0.000 0.745 34 L CB -0.371 41.806 42.059 0.197 0.000 0.894 34 L HN 0.502 nan 8.230 nan 0.000 0.432 35 E N -0.538 119.705 120.200 0.071 0.000 2.118 35 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 35 E C 1.990 178.611 176.600 0.035 0.000 0.992 35 E CA 1.138 57.567 56.400 0.047 0.000 0.804 35 E CB -0.361 29.359 29.700 0.033 0.000 0.741 35 E HN 0.684 nan 8.360 nan 0.000 0.458 36 G N 0.603 109.429 108.800 0.044 0.000 2.402 36 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 36 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 36 G C 1.525 176.422 174.900 -0.006 0.000 1.162 36 G CA 0.330 45.453 45.100 0.039 0.000 0.777 36 G HN 0.075 nan 8.290 nan 0.000 0.539 37 Q N -0.321 119.484 119.800 0.009 0.000 2.167 37 Q HA 0.064 4.404 4.340 -0.000 0.000 0.202 37 Q C 2.712 178.696 176.000 -0.027 0.000 0.970 37 Q CA 0.630 56.427 55.803 -0.009 0.000 0.855 37 Q CB -0.314 28.432 28.738 0.013 0.000 0.911 37 Q HN 0.362 nan 8.270 nan 0.000 0.438 38 M N -0.564 119.033 119.600 -0.004 0.000 2.077 38 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 38 M C 2.060 178.337 176.300 -0.038 0.000 1.070 38 M CA 1.017 56.313 55.300 -0.006 0.000 1.125 38 M CB -1.332 31.285 32.600 0.028 0.000 1.339 38 M HN 0.125 nan 8.290 nan 0.000 0.409 39 F N 1.498 121.322 119.950 -0.209 0.000 2.063 39 F HA -0.311 4.216 4.527 0.000 0.000 0.298 39 F C 2.688 178.289 175.800 -0.332 0.000 1.105 39 F CA 2.380 60.201 58.000 -0.298 0.000 1.215 39 F CB -0.569 38.144 39.000 -0.479 0.000 0.972 39 F HN 0.145 nan 8.300 nan 0.000 0.483 40 R N 0.305 120.574 120.500 -0.386 0.000 2.159 40 R HA -0.216 4.123 4.340 -0.000 0.000 0.237 40 R C 2.290 178.451 176.300 -0.232 0.000 1.131 40 R CA 1.883 57.785 56.100 -0.330 0.000 0.982 40 R CB -0.282 29.943 30.300 -0.124 0.000 0.868 40 R HN 0.446 nan 8.270 nan 0.000 0.453 41 K N -0.773 119.517 120.400 -0.183 0.000 2.121 41 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 41 K C 1.848 178.363 176.600 -0.142 0.000 1.041 41 K CA 1.466 57.678 56.287 -0.124 0.000 0.969 41 K CB 0.133 32.591 32.500 -0.069 0.000 0.799 41 K HN 0.260 nan 8.250 nan 0.000 0.456 42 T N -3.450 111.016 114.554 -0.147 0.000 3.035 42 T HA 0.201 4.551 4.350 -0.000 0.000 0.259 42 T C 1.451 176.029 174.700 -0.203 0.000 1.078 42 T CA 0.751 62.775 62.100 -0.128 0.000 1.132 42 T CB 0.302 69.132 68.868 -0.065 0.000 0.900 42 T HN 0.446 nan 8.240 nan 0.000 0.480 43 G N 1.624 110.192 108.800 -0.386 0.000 2.175 43 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 43 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 43 G C 0.122 174.838 174.900 -0.307 0.000 0.982 43 G CA -0.152 44.588 45.100 -0.600 0.000 0.641 43 G HN 0.682 nan 8.290 nan 0.000 0.527 44 R N -0.377 120.087 120.500 -0.060 0.000 2.343 44 R HA 0.559 4.899 4.340 -0.000 0.000 0.320 44 R C -0.814 175.629 176.300 0.238 0.000 0.956 44 R CA -0.919 55.255 56.100 0.125 0.000 0.836 44 R CB 1.762 32.096 30.300 0.058 0.000 1.151 44 R HN 0.129 nan 8.270 nan 0.000 0.450 45 L N 5.364 126.764 121.223 0.294 0.000 2.282 45 L HA 0.340 4.680 4.340 -0.000 0.000 0.287 45 L C -1.122 175.797 176.870 0.081 0.000 1.075 45 L CA -0.178 54.754 54.840 0.154 0.000 0.839 45 L CB 0.428 42.473 42.059 -0.024 0.000 1.219 45 L HN 0.465 nan 8.230 nan 0.000 0.434 46 I N 3.568 124.180 120.570 0.072 0.000 2.389 46 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 46 I C 0.378 176.520 176.117 0.042 0.000 0.999 46 I CA -0.188 61.146 61.300 0.056 0.000 1.129 46 I CB 1.730 39.768 38.000 0.062 0.000 1.288 46 I HN 0.528 nan 8.210 nan 0.000 0.444 47 S N 6.857 122.576 115.700 0.032 0.000 2.525 47 S HA 0.337 4.807 4.470 -0.000 0.000 0.285 47 S C -0.054 174.550 174.600 0.007 0.000 1.283 47 S CA -0.262 57.947 58.200 0.014 0.000 1.072 47 S CB 0.034 63.243 63.200 0.014 0.000 0.867 47 S HN 0.458 nan 8.310 nan 0.000 0.492 48 L N 3.762 124.973 121.223 -0.019 0.000 2.416 48 L HA 0.414 4.754 4.340 -0.000 0.000 0.262 48 L C 0.783 177.591 176.870 -0.103 0.000 1.093 48 L CA -0.730 54.093 54.840 -0.029 0.000 0.801 48 L CB 1.327 43.375 42.059 -0.018 0.000 1.191 48 L HN 0.634 nan 8.230 nan 0.000 0.459 49 S N 0.073 115.717 115.700 -0.093 0.000 2.400 49 S HA 0.117 4.586 4.470 -0.000 0.000 0.295 49 S C 0.629 175.022 174.600 -0.345 0.000 1.113 49 S CA -0.556 57.535 58.200 -0.181 0.000 1.064 49 S CB 0.388 63.519 63.200 -0.115 0.000 0.990 49 S HN 0.585 nan 8.310 nan 0.000 0.502 50 E N 3.111 123.015 120.200 -0.493 0.000 2.152 50 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 50 E C 1.868 178.190 176.600 -0.465 0.000 0.983 50 E CA 0.633 56.629 56.400 -0.673 0.000 0.818 50 E CB -0.087 28.843 29.700 -1.284 0.000 0.758 50 E HN 0.663 nan 8.360 nan 0.000 0.467 51 Q N 0.848 120.469 119.800 -0.297 0.000 2.124 51 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 51 Q C 1.727 177.324 176.000 -0.671 0.000 0.977 51 Q CA 1.858 57.514 55.803 -0.245 0.000 0.850 51 Q CB -0.312 28.380 28.738 -0.078 0.000 0.901 51 Q HN 0.402 nan 8.270 nan 0.000 0.429 52 N N -1.234 116.824 118.700 -1.071 0.000 2.069 52 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 52 N C 1.622 176.844 175.510 -0.481 0.000 1.031 52 N CA 1.205 53.665 53.050 -0.983 0.000 0.852 52 N CB -0.084 38.097 38.487 -0.509 0.000 1.018 52 N HN 0.265 nan 8.380 nan 0.000 0.423 53 L N 0.316 121.281 121.223 -0.430 0.000 2.017 53 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 53 L C 2.375 179.143 176.870 -0.169 0.000 1.073 53 L CA 0.755 55.363 54.840 -0.388 0.000 0.745 53 L CB -0.439 41.426 42.059 -0.324 0.000 0.894 53 L HN 0.117 nan 8.230 nan 0.000 0.432 54 V N -0.167 119.655 119.914 -0.154 0.000 2.407 54 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 54 V C 1.934 178.056 176.094 0.046 0.000 1.055 54 V CA 1.911 64.247 62.300 0.059 0.000 1.049 54 V CB -0.498 31.343 31.823 0.031 0.000 0.662 54 V HN 0.476 nan 8.190 nan 0.000 0.455 55 D N -1.064 119.314 120.400 -0.037 0.000 2.271 55 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 55 D C 1.739 178.041 176.300 0.003 0.000 0.967 55 D CA 1.262 55.277 54.000 0.025 0.000 0.867 55 D CB 0.080 40.955 40.800 0.124 0.000 0.960 55 D HN 0.517 nan 8.370 nan 0.000 0.509 56 c N 0.428 118.960 118.600 -0.115 0.000 3.228 56 c HA 0.137 4.707 4.570 -0.000 0.000 0.290 56 c C 2.038 175.969 174.090 -0.265 0.000 1.301 56 c CA -0.286 55.972 56.329 -0.119 0.000 1.703 56 c CB -0.594 41.911 42.510 -0.008 0.000 2.141 56 c HN 0.239 nan 8.230 nan 0.000 0.656 57 S N 0.805 116.260 115.700 -0.408 0.000 2.679 57 S HA 0.186 4.656 4.470 -0.000 0.000 0.233 57 S C 1.491 176.006 174.600 -0.142 0.000 0.951 57 S CA 0.664 58.684 58.200 -0.300 0.000 0.973 57 S CB -0.341 62.682 63.200 -0.294 0.000 0.778 57 S HN 0.557 nan 8.310 nan 0.000 0.477 58 G N 2.833 111.575 108.800 -0.097 0.000 2.408 58 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 58 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 58 G C -0.697 174.133 174.900 -0.116 0.000 1.150 58 G CA 0.433 45.471 45.100 -0.103 0.000 0.776 58 G HN 0.534 nan 8.290 nan 0.000 0.542 59 P HA -0.060 nan 4.420 nan 0.000 0.218 59 P C 1.568 178.792 177.300 -0.127 0.000 1.148 59 P CA 0.965 64.029 63.100 -0.061 0.000 0.822 59 P CB 0.097 31.800 31.700 0.005 0.000 0.784 60 Q N -1.882 117.832 119.800 -0.143 0.000 2.472 60 Q HA 0.211 4.551 4.340 -0.000 0.000 0.208 60 Q C 1.495 177.053 176.000 -0.736 0.000 0.958 60 Q CA 1.196 56.838 55.803 -0.268 0.000 0.932 60 Q CB -0.553 28.129 28.738 -0.093 0.000 1.007 60 Q HN 0.287 nan 8.270 nan 0.000 0.508 61 G N -1.139 107.269 108.800 -0.653 0.000 2.260 61 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.179 61 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.179 61 G C 0.007 174.600 174.900 -0.511 0.000 1.002 61 G CA -0.513 44.069 45.100 -0.863 0.000 0.677 61 G HN 0.204 nan 8.290 nan 0.000 0.486 62 N N 1.058 119.506 118.700 -0.420 0.000 2.525 62 N HA 0.354 5.094 4.740 -0.000 0.000 0.271 62 N C 0.305 175.629 175.510 -0.311 0.000 1.194 62 N CA 0.077 52.852 53.050 -0.458 0.000 0.964 62 N CB 0.889 38.871 38.487 -0.842 0.000 1.126 62 N HN 0.200 nan 8.380 nan 0.000 0.452 63 E N 0.858 120.885 120.200 -0.288 0.000 2.496 63 E HA 0.178 4.528 4.350 -0.000 0.000 0.202 63 E C 1.109 177.712 176.600 0.006 0.000 1.021 63 E CA -0.424 55.907 56.400 -0.115 0.000 1.015 63 E CB -0.151 29.497 29.700 -0.087 0.000 1.102 63 E HN 0.852 nan 8.360 nan 0.000 0.452 64 G N 1.117 109.976 108.800 0.099 0.000 2.596 64 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.295 64 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.295 64 G C 1.128 176.256 174.900 0.380 0.000 1.240 64 G CA 0.228 45.504 45.100 0.294 0.000 0.985 64 G HN 0.429 nan 8.290 nan 0.000 0.555 65 c N 1.527 120.271 118.600 0.240 0.000 2.485 65 c HA 0.116 4.686 4.570 -0.000 0.000 0.283 65 c C 2.211 176.408 174.090 0.178 0.000 1.478 65 c CA 0.961 57.418 56.329 0.214 0.000 1.741 65 c CB -1.571 41.017 42.510 0.130 0.000 1.675 65 c HN 0.553 nan 8.230 nan 0.000 0.573 66 N N 0.344 119.134 118.700 0.151 0.000 2.280 66 N HA 0.247 4.987 4.740 -0.000 0.000 0.192 66 N C 0.731 176.289 175.510 0.080 0.000 1.109 66 N CA 0.895 53.998 53.050 0.088 0.000 0.855 66 N CB 0.681 39.193 38.487 0.040 0.000 0.974 66 N HN 0.616 nan 8.380 nan 0.000 0.482 67 G N -1.268 107.620 108.800 0.146 0.000 2.357 67 G HA2 0.361 4.321 3.960 -0.000 0.000 0.643 67 G HA3 0.361 4.321 3.960 -0.000 0.000 0.643 67 G C -0.583 174.059 174.900 -0.429 0.000 1.358 67 G CA -0.502 44.618 45.100 0.034 0.000 0.986 67 G HN 0.455 nan 8.290 nan 0.000 0.620 68 G N -1.582 106.791 108.800 -0.711 0.000 2.325 68 G HA2 0.654 4.614 3.960 -0.000 0.000 0.295 68 G HA3 0.654 4.614 3.960 -0.000 0.000 0.295 68 G C -1.738 172.754 174.900 -0.679 0.000 1.274 68 G CA -0.252 44.179 45.100 -1.114 0.000 0.857 68 G HN 1.342 nan 8.290 nan 0.000 0.499 69 L N 0.085 120.933 121.223 -0.624 0.000 2.388 69 L HA 0.414 4.754 4.340 -0.000 0.000 0.264 69 L C 1.120 177.806 176.870 -0.306 0.000 0.998 69 L CA -1.011 53.552 54.840 -0.463 0.000 0.817 69 L CB 2.236 43.781 42.059 -0.858 0.000 1.338 69 L HN 0.598 nan 8.230 nan 0.000 0.414 70 M N 0.277 119.711 119.600 -0.277 0.000 2.159 70 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 70 M C 1.250 177.058 176.300 -0.819 0.000 1.063 70 M CA 1.636 56.654 55.300 -0.469 0.000 1.110 70 M CB -0.406 31.916 32.600 -0.463 0.000 1.374 70 M HN 0.560 nan 8.290 nan 0.000 0.411 71 D N -1.086 118.915 120.400 -0.665 0.000 2.178 71 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 71 D C 1.898 177.915 176.300 -0.471 0.000 0.980 71 D CA 1.188 54.703 54.000 -0.809 0.000 0.842 71 D CB -0.236 40.008 40.800 -0.925 0.000 0.948 71 D HN 0.313 nan 8.370 nan 0.000 0.472 72 Y N 1.113 121.193 120.300 -0.367 0.000 2.181 72 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 72 Y C 2.477 178.319 175.900 -0.098 0.000 1.146 72 Y CA 0.418 58.390 58.100 -0.214 0.000 1.164 72 Y CB -1.123 37.171 38.460 -0.277 0.000 0.982 72 Y HN -0.074 nan 8.280 nan 0.000 0.515 73 A N -0.157 122.689 122.820 0.043 0.000 1.902 73 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 73 A C 2.055 179.745 177.584 0.176 0.000 1.181 73 A CA 1.579 53.689 52.037 0.122 0.000 0.623 73 A CB -1.204 17.838 19.000 0.071 0.000 0.818 73 A HN 0.304 nan 8.150 nan 0.000 0.443 74 F N -0.210 119.784 119.950 0.073 0.000 2.102 74 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 74 F C 2.562 178.457 175.800 0.158 0.000 1.105 74 F CA 1.577 59.627 58.000 0.084 0.000 1.239 74 F CB -1.218 37.783 39.000 0.002 0.000 0.991 74 F HN 0.312 nan 8.300 nan 0.000 0.474 75 Q N -0.420 119.590 119.800 0.349 0.000 2.135 75 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 75 Q C 2.123 178.241 176.000 0.197 0.000 0.981 75 Q CA 1.728 57.725 55.803 0.323 0.000 0.856 75 Q CB -0.869 28.057 28.738 0.313 0.000 0.902 75 Q HN 0.540 nan 8.270 nan 0.000 0.425 76 Y N -0.593 119.761 120.300 0.091 0.000 2.114 76 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 76 Y C 1.893 177.802 175.900 0.015 0.000 1.143 76 Y CA 1.894 60.010 58.100 0.027 0.000 1.135 76 Y CB -0.566 37.903 38.460 0.014 0.000 0.980 76 Y HN -0.020 nan 8.280 nan 0.000 0.499 77 V N 1.414 121.300 119.914 -0.047 0.000 2.324 77 V HA -0.389 3.731 4.120 -0.000 0.000 0.250 77 V C 2.512 178.506 176.094 -0.168 0.000 1.060 77 V CA 2.386 64.593 62.300 -0.155 0.000 1.042 77 V CB -1.004 30.896 31.823 0.128 0.000 0.650 77 V HN 0.581 nan 8.190 nan 0.000 0.450 78 Q N -0.093 119.689 119.800 -0.030 0.000 2.002 78 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 78 Q C 2.037 177.985 176.000 -0.087 0.000 0.988 78 Q CA 2.359 58.151 55.803 -0.019 0.000 0.843 78 Q CB -0.206 28.567 28.738 0.058 0.000 0.908 78 Q HN 0.675 nan 8.270 nan 0.000 0.420 79 D N -0.012 120.320 120.400 -0.114 0.000 2.144 79 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 79 D C 1.566 177.739 176.300 -0.212 0.000 0.984 79 D CA 1.282 55.205 54.000 -0.130 0.000 0.834 79 D CB -0.534 40.204 40.800 -0.103 0.000 0.955 79 D HN 0.318 nan 8.370 nan 0.000 0.465 80 N N -0.015 118.434 118.700 -0.419 0.000 2.381 80 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 80 N C 1.227 176.560 175.510 -0.295 0.000 1.025 80 N CA 1.465 54.203 53.050 -0.521 0.000 0.888 80 N CB 0.010 37.811 38.487 -1.142 0.000 0.965 80 N HN 0.202 nan 8.380 nan 0.000 0.438 81 G N -2.053 106.629 108.800 -0.196 0.000 2.168 81 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.263 81 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.263 81 G C 0.322 175.216 174.900 -0.008 0.000 0.977 81 G CA 0.558 45.617 45.100 -0.069 0.000 0.659 81 G HN 0.869 nan 8.290 nan 0.000 0.533 82 G N -1.833 106.929 108.800 -0.064 0.000 2.328 82 G HA2 0.627 4.587 3.960 -0.000 0.000 0.295 82 G HA3 0.627 4.587 3.960 -0.000 0.000 0.295 82 G C -2.011 172.935 174.900 0.078 0.000 1.413 82 G CA -0.006 45.152 45.100 0.096 0.000 0.817 82 G HN 1.484 nan 8.290 nan 0.000 0.546 83 L N 0.830 122.214 121.223 0.269 0.000 2.562 83 L HA 0.550 4.890 4.340 -0.000 0.000 0.266 83 L C -0.915 176.173 176.870 0.364 0.000 0.949 83 L CA -0.711 54.320 54.840 0.318 0.000 0.879 83 L CB 1.817 43.998 42.059 0.202 0.000 1.278 83 L HN 0.572 nan 8.230 nan 0.000 0.404 84 D N 1.727 122.414 120.400 0.478 0.000 2.362 84 D HA 0.222 4.862 4.640 -0.000 0.000 0.238 84 D C 0.161 176.590 176.300 0.214 0.000 1.212 84 D CA 0.320 54.530 54.000 0.350 0.000 0.902 84 D CB 0.828 41.883 40.800 0.425 0.000 1.180 84 D HN 0.650 nan 8.370 nan 0.000 0.445 85 S N -0.282 115.520 115.700 0.170 0.000 2.592 85 S HA 0.079 4.549 4.470 -0.000 0.000 0.271 85 S C 1.099 175.745 174.600 0.075 0.000 1.326 85 S CA -0.643 57.618 58.200 0.102 0.000 1.024 85 S CB 1.745 64.999 63.200 0.090 0.000 0.921 85 S HN 0.464 nan 8.310 nan 0.000 0.527 86 E N 1.078 121.300 120.200 0.037 0.000 2.085 86 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 86 E C 1.822 178.449 176.600 0.044 0.000 0.994 86 E CA 2.015 58.427 56.400 0.021 0.000 0.801 86 E CB -0.290 29.408 29.700 -0.003 0.000 0.743 86 E HN 0.873 nan 8.360 nan 0.000 0.453 87 E N -0.501 119.716 120.200 0.029 0.000 2.077 87 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 87 E C 1.918 178.495 176.600 -0.038 0.000 0.989 87 E CA 1.473 57.878 56.400 0.008 0.000 0.800 87 E CB -0.121 29.583 29.700 0.007 0.000 0.746 87 E HN 0.413 nan 8.360 nan 0.000 0.452 88 S N -0.785 114.871 115.700 -0.073 0.000 2.406 88 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 88 S C 0.715 175.236 174.600 -0.132 0.000 1.020 88 S CA 0.362 58.408 58.200 -0.256 0.000 0.965 88 S CB -0.002 62.954 63.200 -0.406 0.000 0.798 88 S HN 0.311 nan 8.310 nan 0.000 0.488 89 Y N 3.848 124.087 120.300 -0.102 0.000 2.748 89 Y HA 0.481 5.031 4.550 -0.000 0.000 0.359 89 Y C -2.760 173.135 175.900 -0.009 0.000 1.030 89 Y CA -3.577 54.497 58.100 -0.043 0.000 1.169 89 Y CB 0.862 39.328 38.460 0.010 0.000 1.127 89 Y HN 0.139 nan 8.280 nan 0.000 0.644 90 P HA -0.070 nan 4.420 nan 0.000 0.268 90 P C -0.824 176.604 177.300 0.213 0.000 1.208 90 P CA 0.187 63.384 63.100 0.161 0.000 0.777 90 P CB 1.136 32.890 31.700 0.090 0.000 0.875 91 Y N 1.314 121.640 120.300 0.042 0.000 2.313 91 Y HA 0.183 4.733 4.550 -0.000 0.000 0.332 91 Y C 0.826 176.760 175.900 0.056 0.000 1.071 91 Y CA -0.048 58.071 58.100 0.031 0.000 1.169 91 Y CB 0.919 39.400 38.460 0.034 0.000 1.192 91 Y HN 0.348 nan 8.280 nan 0.000 0.487 92 E N 4.245 124.136 120.200 -0.515 0.000 2.734 92 E HA 0.371 4.721 4.350 -0.000 0.000 0.211 92 E C 0.657 176.907 176.600 -0.583 0.000 0.991 92 E CA 0.526 56.682 56.400 -0.407 0.000 1.065 92 E CB 0.416 30.012 29.700 -0.173 0.000 1.047 92 E HN 0.785 nan 8.360 nan 0.000 0.470 93 A N 0.126 122.163 122.820 -1.305 0.000 2.750 93 A HA -0.252 4.068 4.320 -0.000 0.000 0.298 93 A C 0.731 178.156 177.584 -0.265 0.000 1.500 93 A CA 1.745 53.348 52.037 -0.723 0.000 0.891 93 A CB -1.925 16.917 19.000 -0.263 0.000 0.972 93 A HN 0.271 nan 8.150 nan 0.000 0.531 94 T N -1.747 112.662 114.554 -0.241 0.000 2.889 94 T HA 0.472 4.821 4.350 -0.000 0.000 0.315 94 T C -0.916 173.760 174.700 -0.040 0.000 1.291 94 T CA 0.116 62.164 62.100 -0.086 0.000 1.028 94 T CB 1.479 70.303 68.868 -0.074 0.000 1.235 94 T HN 0.621 nan 8.240 nan 0.000 0.491 95 E N 2.805 123.011 120.200 0.009 0.000 2.217 95 E HA 0.271 4.621 4.350 -0.000 0.000 0.279 95 E C 0.014 176.635 176.600 0.034 0.000 1.068 95 E CA -0.287 56.135 56.400 0.036 0.000 0.882 95 E CB 0.429 30.160 29.700 0.052 0.000 1.039 95 E HN 0.416 nan 8.360 nan 0.000 0.418 96 E N 2.023 122.256 120.200 0.055 0.000 2.518 96 E HA 0.254 4.604 4.350 -0.000 0.000 0.248 96 E C -0.430 176.218 176.600 0.081 0.000 1.028 96 E CA -0.733 55.705 56.400 0.064 0.000 0.922 96 E CB 0.991 30.743 29.700 0.086 0.000 1.299 96 E HN 0.555 nan 8.360 nan 0.000 0.457 97 S N -0.634 115.113 115.700 0.078 0.000 2.537 97 S HA 0.137 4.607 4.470 -0.000 0.000 0.275 97 S C 0.531 175.209 174.600 0.130 0.000 1.272 97 S CA -0.924 57.325 58.200 0.081 0.000 1.050 97 S CB 0.629 63.862 63.200 0.054 0.000 0.961 97 S HN 0.598 nan 8.310 nan 0.000 0.496 98 c N 3.463 122.149 118.600 0.144 0.000 2.538 98 c HA 0.165 4.735 4.570 -0.000 0.000 0.408 98 c C 0.881 175.096 174.090 0.208 0.000 1.421 98 c CA 0.200 56.660 56.329 0.219 0.000 1.642 98 c CB -1.380 41.245 42.510 0.191 0.000 2.553 98 c HN 0.997 nan 8.230 nan 0.000 0.604 99 K N 4.572 125.134 120.400 0.270 0.000 2.826 99 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 99 K C -0.526 176.141 176.600 0.112 0.000 1.116 99 K CA -0.340 55.962 56.287 0.026 0.000 1.045 99 K CB 0.308 32.601 32.500 -0.344 0.000 0.758 99 K HN 0.753 nan 8.250 nan 0.000 0.465 100 Y N 2.448 122.899 120.300 0.252 0.000 2.610 100 Y HA 0.003 4.553 4.550 -0.000 0.000 0.332 100 Y C -0.074 175.934 175.900 0.180 0.000 1.201 100 Y CA 0.128 58.402 58.100 0.289 0.000 1.465 100 Y CB 0.398 39.033 38.460 0.293 0.000 1.283 100 Y HN 0.119 nan 8.280 nan 0.000 0.563 101 N N 7.697 126.042 118.700 -0.592 0.000 2.549 101 N HA 0.265 5.005 4.740 -0.000 0.000 0.281 101 N C -2.530 172.557 175.510 -0.704 0.000 1.084 101 N CA -1.932 50.852 53.050 -0.444 0.000 0.862 101 N CB 2.146 40.627 38.487 -0.010 0.000 1.333 101 N HN 0.314 nan 8.380 nan 0.000 0.523 102 P HA -0.164 nan 4.420 nan 0.000 0.219 102 P C 1.081 178.260 177.300 -0.201 0.000 1.144 102 P CA 1.248 64.157 63.100 -0.318 0.000 0.806 102 P CB 0.431 32.072 31.700 -0.099 0.000 0.771 103 K N -1.509 118.718 120.400 -0.290 0.000 2.167 103 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 103 K C 1.239 177.637 176.600 -0.337 0.000 1.052 103 K CA 1.112 57.189 56.287 -0.350 0.000 0.956 103 K CB -0.203 31.975 32.500 -0.537 0.000 0.735 103 K HN 0.110 nan 8.250 nan 0.000 0.451 104 Y N 0.599 120.852 120.300 -0.078 0.000 2.500 104 Y HA 0.168 4.718 4.550 -0.000 0.000 0.270 104 Y C 1.015 176.931 175.900 0.027 0.000 1.134 104 Y CA -0.055 58.032 58.100 -0.022 0.000 1.293 104 Y CB -0.010 38.440 38.460 -0.018 0.000 1.063 104 Y HN -0.082 nan 8.280 nan 0.000 0.534 105 S N 0.884 116.676 115.700 0.154 0.000 2.599 105 S HA 0.088 4.558 4.470 -0.000 0.000 0.303 105 S C 0.743 175.436 174.600 0.153 0.000 1.267 105 S CA 0.495 58.820 58.200 0.208 0.000 1.055 105 S CB 0.352 63.692 63.200 0.233 0.000 0.790 105 S HN 0.309 nan 8.310 nan 0.000 0.500 106 V N 1.675 121.680 119.914 0.151 0.000 3.261 106 V HA 0.799 4.919 4.120 -0.000 0.000 0.330 106 V C 0.022 176.170 176.094 0.090 0.000 1.461 106 V CA 0.162 62.527 62.300 0.108 0.000 1.127 106 V CB -0.824 31.062 31.823 0.104 0.000 1.044 106 V HN 1.135 nan 8.190 nan 0.000 0.499 107 A N 0.304 123.183 122.820 0.099 0.000 2.567 107 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 107 A C -1.256 176.377 177.584 0.081 0.000 1.048 107 A CA -0.084 52.001 52.037 0.080 0.000 0.661 107 A CB 1.503 20.551 19.000 0.080 0.000 1.288 107 A HN 0.461 nan 8.150 nan 0.000 0.424 108 N N -0.855 117.882 118.700 0.060 0.000 3.322 108 N HA 0.492 5.232 4.740 -0.000 0.000 0.233 108 N C -2.344 173.187 175.510 0.034 0.000 1.399 108 N CA -0.134 52.946 53.050 0.050 0.000 0.894 108 N CB 1.544 40.052 38.487 0.036 0.000 1.440 108 N HN 0.888 nan 8.380 nan 0.000 0.503 109 D N -1.199 119.220 120.400 0.031 0.000 2.531 109 D HA 0.257 4.897 4.640 -0.000 0.000 0.244 109 D C -0.447 175.855 176.300 0.004 0.000 1.090 109 D CA -0.445 53.560 54.000 0.010 0.000 0.989 109 D CB 1.761 42.562 40.800 0.001 0.000 1.433 109 D HN 0.235 nan 8.370 nan 0.000 0.492 110 T N -1.406 113.137 114.554 -0.018 0.000 3.129 110 T HA 0.568 4.918 4.350 -0.000 0.000 0.267 110 T C 0.347 175.016 174.700 -0.051 0.000 1.018 110 T CA 0.495 62.577 62.100 -0.029 0.000 0.903 110 T CB -0.987 67.859 68.868 -0.036 0.000 1.067 110 T HN 0.901 nan 8.240 nan 0.000 0.549 111 G N 1.075 109.855 108.800 -0.033 0.000 2.325 111 G HA2 0.328 4.288 3.960 -0.000 0.000 0.285 111 G HA3 0.328 4.288 3.960 -0.000 0.000 0.285 111 G C -1.534 173.323 174.900 -0.071 0.000 1.303 111 G CA -0.372 44.680 45.100 -0.080 0.000 0.970 111 G HN 0.565 nan 8.290 nan 0.000 0.490 112 F N -1.887 117.967 119.950 -0.159 0.000 2.643 112 F HA 0.862 5.389 4.527 0.000 0.000 0.314 112 F C -0.610 174.994 175.800 -0.326 0.000 1.096 112 F CA -1.619 56.195 58.000 -0.310 0.000 0.953 112 F CB 1.747 40.645 39.000 -0.171 0.000 1.345 112 F HN 0.489 nan 8.300 nan 0.000 0.468 113 V N 1.613 121.280 119.914 -0.412 0.000 2.409 113 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 113 V C -1.039 174.952 176.094 -0.171 0.000 1.020 113 V CA -0.656 61.385 62.300 -0.432 0.000 0.848 113 V CB 1.398 32.767 31.823 -0.757 0.000 0.990 113 V HN 0.686 nan 8.190 nan 0.000 0.430 114 D N 4.907 125.311 120.400 0.008 0.000 2.280 114 D HA 0.423 5.062 4.640 -0.000 0.000 0.243 114 D C 0.024 176.360 176.300 0.061 0.000 1.129 114 D CA 0.037 54.090 54.000 0.090 0.000 0.848 114 D CB 1.800 42.673 40.800 0.122 0.000 1.107 114 D HN 0.353 nan 8.370 nan 0.000 0.471 115 I N 3.456 124.083 120.570 0.095 0.000 2.519 115 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 115 I C -1.848 174.310 176.117 0.068 0.000 1.047 115 I CA -1.756 59.609 61.300 0.108 0.000 1.381 115 I CB 0.535 38.624 38.000 0.149 0.000 1.417 115 I HN 0.029 nan 8.210 nan 0.000 0.540 116 P HA -0.044 nan 4.420 nan 0.000 0.264 116 P C -0.769 176.554 177.300 0.039 0.000 1.179 116 P CA 0.030 63.157 63.100 0.045 0.000 0.763 116 P CB 0.273 32.001 31.700 0.047 0.000 0.806 117 K N 2.287 122.705 120.400 0.029 0.000 3.000 117 K HA 0.072 4.392 4.320 -0.000 0.000 0.265 117 K C 0.153 176.772 176.600 0.031 0.000 1.260 117 K CA 0.158 56.458 56.287 0.021 0.000 1.209 117 K CB -0.250 32.258 32.500 0.014 0.000 1.484 117 K HN 0.379 nan 8.250 nan 0.000 0.283 118 Q N 0.083 119.909 119.800 0.042 0.000 2.331 118 Q HA 0.137 4.477 4.340 -0.000 0.000 0.272 118 Q C 0.145 176.197 176.000 0.086 0.000 1.062 118 Q CA -0.386 55.453 55.803 0.059 0.000 0.806 118 Q CB 1.764 30.534 28.738 0.054 0.000 1.312 118 Q HN 0.176 nan 8.270 nan 0.000 0.431 119 E N 1.651 121.930 120.200 0.132 0.000 2.110 119 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 119 E C 1.001 177.744 176.600 0.238 0.000 0.988 119 E CA 0.871 57.424 56.400 0.256 0.000 0.804 119 E CB 0.288 30.203 29.700 0.359 0.000 0.745 119 E HN 0.468 nan 8.360 nan 0.000 0.458 120 K N 0.658 121.131 120.400 0.123 0.000 2.103 120 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 120 K C 1.998 178.646 176.600 0.080 0.000 1.048 120 K CA 1.229 57.556 56.287 0.066 0.000 0.930 120 K CB -0.059 32.462 32.500 0.034 0.000 0.716 120 K HN 0.058 nan 8.250 nan 0.000 0.444 121 A N 1.004 123.877 122.820 0.088 0.000 1.968 121 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 121 A C 1.948 179.597 177.584 0.109 0.000 1.169 121 A CA 0.809 52.898 52.037 0.086 0.000 0.638 121 A CB -0.344 18.700 19.000 0.073 0.000 0.812 121 A HN 0.373 nan 8.150 nan 0.000 0.446 122 L N -0.709 120.587 121.223 0.122 0.000 2.072 122 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 122 L C 2.419 179.423 176.870 0.222 0.000 1.079 122 L CA 2.388 57.290 54.840 0.105 0.000 0.752 122 L CB -0.516 41.498 42.059 -0.075 0.000 0.906 122 L HN 0.507 nan 8.230 nan 0.000 0.436 123 M N -0.634 119.149 119.600 0.306 0.000 2.082 123 M HA -0.308 4.171 4.480 -0.000 0.000 0.258 123 M C 2.213 178.612 176.300 0.165 0.000 1.069 123 M CA 2.062 57.461 55.300 0.165 0.000 1.102 123 M CB -0.183 32.345 32.600 -0.121 0.000 1.336 123 M HN 0.192 nan 8.290 nan 0.000 0.404 124 K N -0.034 120.440 120.400 0.123 0.000 2.026 124 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 124 K C 2.018 178.701 176.600 0.137 0.000 1.048 124 K CA 1.533 57.890 56.287 0.118 0.000 0.929 124 K CB -0.353 32.199 32.500 0.086 0.000 0.713 124 K HN 0.506 nan 8.250 nan 0.000 0.439 125 A N 0.904 123.800 122.820 0.128 0.000 1.930 125 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 125 A C 2.316 179.958 177.584 0.096 0.000 1.175 125 A CA 1.269 53.348 52.037 0.071 0.000 0.627 125 A CB -0.476 18.570 19.000 0.078 0.000 0.815 125 A HN 0.078 nan 8.150 nan 0.000 0.443 126 V N -0.404 119.650 119.914 0.235 0.000 2.453 126 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 126 V C 2.933 179.330 176.094 0.506 0.000 1.048 126 V CA 1.774 64.307 62.300 0.388 0.000 1.049 126 V CB -0.959 31.184 31.823 0.535 0.000 0.672 126 V HN 0.586 nan 8.190 nan 0.000 0.457 127 A N 0.285 123.335 122.820 0.382 0.000 2.067 127 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 127 A C 2.248 180.009 177.584 0.295 0.000 1.156 127 A CA 1.888 54.089 52.037 0.272 0.000 0.683 127 A CB -0.428 18.707 19.000 0.227 0.000 0.808 127 A HN 0.621 nan 8.150 nan 0.000 0.455 128 T N -5.468 109.234 114.554 0.246 0.000 3.003 128 T HA 0.311 4.661 4.350 -0.000 0.000 0.261 128 T C 1.010 175.762 174.700 0.087 0.000 1.003 128 T CA 0.811 63.017 62.100 0.177 0.000 0.917 128 T CB 0.537 69.467 68.868 0.105 0.000 1.084 128 T HN 0.026 nan 8.240 nan 0.000 0.522 129 V N 0.171 120.083 119.914 -0.004 0.000 3.250 129 V HA 0.659 4.779 4.120 -0.000 0.000 0.240 129 V C 1.483 177.351 176.094 -0.376 0.000 1.275 129 V CA 0.514 62.671 62.300 -0.237 0.000 1.206 129 V CB 0.163 31.622 31.823 -0.606 0.000 0.976 129 V HN 0.914 nan 8.190 nan 0.000 0.467 130 G N 0.419 108.944 108.800 -0.458 0.000 2.318 130 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.367 130 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.367 130 G C -3.171 171.427 174.900 -0.503 0.000 1.260 130 G CA -0.725 43.624 45.100 -1.252 0.000 1.055 130 G HN 0.113 nan 8.290 nan 0.000 0.484 131 P HA 0.384 nan 4.420 nan 0.000 0.262 131 P C -0.169 177.158 177.300 0.044 0.000 1.182 131 P CA 0.107 63.222 63.100 0.025 0.000 0.761 131 P CB 0.361 32.107 31.700 0.078 0.000 0.795 132 I N 2.327 122.958 120.570 0.102 0.000 2.404 132 I HA 0.181 4.350 4.170 -0.000 0.000 0.293 132 I C 0.491 176.674 176.117 0.110 0.000 0.992 132 I CA -0.444 60.926 61.300 0.116 0.000 1.149 132 I CB 1.384 39.443 38.000 0.098 0.000 1.315 132 I HN 0.171 nan 8.210 nan 0.000 0.446 133 S N 5.493 121.289 115.700 0.161 0.000 2.505 133 S HA 0.527 4.997 4.470 -0.000 0.000 0.276 133 S C 0.088 174.702 174.600 0.025 0.000 1.274 133 S CA -0.485 57.773 58.200 0.096 0.000 1.053 133 S CB 0.825 64.121 63.200 0.160 0.000 0.919 133 S HN 0.490 nan 8.310 nan 0.000 0.490 134 V N 0.103 119.981 119.914 -0.059 0.000 3.181 134 V HA 1.038 5.158 4.120 -0.000 0.000 0.308 134 V C -0.624 175.379 176.094 -0.151 0.000 1.214 134 V CA -1.332 60.904 62.300 -0.107 0.000 1.053 134 V CB 1.587 33.316 31.823 -0.157 0.000 1.069 134 V HN 0.860 nan 8.190 nan 0.000 0.441 135 A N 2.431 125.161 122.820 -0.150 0.000 2.355 135 A HA 0.986 5.306 4.320 -0.000 0.000 0.317 135 A C -0.543 176.942 177.584 -0.165 0.000 1.094 135 A CA -0.592 51.349 52.037 -0.160 0.000 0.764 135 A CB 1.201 20.126 19.000 -0.124 0.000 1.230 135 A HN 1.840 nan 8.150 nan 0.000 0.448 136 I N -1.684 118.772 120.570 -0.189 0.000 3.239 136 I HA 0.679 4.849 4.170 -0.000 0.000 0.314 136 I C -1.057 174.945 176.117 -0.192 0.000 1.126 136 I CA -0.969 60.210 61.300 -0.201 0.000 0.973 136 I CB 2.213 40.053 38.000 -0.267 0.000 1.252 136 I HN 0.448 nan 8.210 nan 0.000 0.463 137 D N 2.402 122.690 120.400 -0.186 0.000 2.456 137 D HA 0.551 5.191 4.640 -0.000 0.000 0.219 137 D C 0.291 176.467 176.300 -0.206 0.000 1.126 137 D CA -0.296 53.625 54.000 -0.132 0.000 0.890 137 D CB 1.416 42.194 40.800 -0.036 0.000 1.025 137 D HN 0.722 nan 8.370 nan 0.000 0.511 138 A N 2.885 125.518 122.820 -0.313 0.000 2.430 138 A HA 0.379 4.698 4.320 -0.000 0.000 0.243 138 A C 1.394 178.907 177.584 -0.118 0.000 1.254 138 A CA -0.069 51.647 52.037 -0.536 0.000 0.914 138 A CB 0.171 18.655 19.000 -0.861 0.000 0.998 138 A HN 0.513 nan 8.150 nan 0.000 0.515 139 G N 0.312 109.015 108.800 -0.161 0.000 3.284 139 G HA2 0.418 4.378 3.960 -0.000 0.000 0.251 139 G HA3 0.418 4.378 3.960 -0.000 0.000 0.251 139 G C -0.419 174.194 174.900 -0.479 0.000 0.913 139 G CA 0.029 44.979 45.100 -0.249 0.000 1.947 139 G HN 0.606 nan 8.290 nan 0.000 0.635 140 H N -1.079 118.059 119.070 0.114 0.000 2.947 140 H HA 0.135 4.691 4.556 -0.000 0.000 0.354 140 H C 0.983 176.428 175.328 0.196 0.000 1.085 140 H CA -0.774 55.366 56.048 0.154 0.000 1.253 140 H CB 1.572 31.457 29.762 0.204 0.000 1.757 140 H HN 0.329 nan 8.280 nan 0.000 0.523 141 E N 1.229 121.567 120.200 0.230 0.000 2.169 141 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 141 E C 1.645 178.383 176.600 0.231 0.000 1.016 141 E CA 2.018 58.499 56.400 0.135 0.000 0.817 141 E CB -0.123 29.665 29.700 0.146 0.000 0.736 141 E HN 0.569 nan 8.360 nan 0.000 0.462 142 S N 0.613 116.534 115.700 0.368 0.000 2.399 142 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 142 S C 1.856 176.822 174.600 0.611 0.000 1.022 142 S CA 0.968 59.449 58.200 0.468 0.000 0.983 142 S CB -0.621 62.849 63.200 0.450 0.000 0.803 142 S HN 0.393 nan 8.310 nan 0.000 0.480 143 F N 1.615 121.823 119.950 0.430 0.000 2.293 143 F HA 0.244 4.771 4.527 -0.000 0.000 0.297 143 F C 1.832 177.918 175.800 0.476 0.000 1.089 143 F CA 0.551 58.684 58.000 0.223 0.000 1.377 143 F CB -0.304 38.723 39.000 0.046 0.000 1.051 143 F HN 0.260 nan 8.300 nan 0.000 0.511 144 L N -0.643 120.813 121.223 0.388 0.000 2.056 144 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 144 L C 0.867 177.841 176.870 0.173 0.000 1.078 144 L CA 1.846 56.825 54.840 0.232 0.000 0.749 144 L CB -0.809 41.050 42.059 -0.334 0.000 0.901 144 L HN 0.023 nan 8.230 nan 0.000 0.433 145 F N -1.184 118.928 119.950 0.269 0.000 2.837 145 F HA 0.238 4.765 4.527 -0.000 0.000 0.298 145 F C 0.046 175.868 175.800 0.037 0.000 1.161 145 F CA -1.584 56.486 58.000 0.116 0.000 1.353 145 F CB -1.501 37.554 39.000 0.092 0.000 0.951 145 F HN -0.032 nan 8.300 nan 0.000 0.508 146 Y N 1.667 121.978 120.300 0.018 0.000 2.620 146 Y HA 0.102 4.652 4.550 -0.000 0.000 0.330 146 Y C 0.937 176.672 175.900 -0.275 0.000 1.186 146 Y CA 0.077 58.107 58.100 -0.118 0.000 1.467 146 Y CB 0.675 38.921 38.460 -0.357 0.000 1.262 146 Y HN 0.161 nan 8.280 nan 0.000 0.550 147 K N 3.116 123.024 120.400 -0.820 0.000 2.306 147 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 147 K C -0.642 175.398 176.600 -0.933 0.000 1.083 147 K CA 0.806 56.670 56.287 -0.705 0.000 0.959 147 K CB 0.465 32.760 32.500 -0.341 0.000 0.994 147 K HN 0.769 nan 8.250 nan 0.000 0.492 148 E N -1.779 117.790 120.200 -1.051 0.000 2.421 148 E HA 0.509 4.859 4.350 -0.000 0.000 0.276 148 E C -0.221 176.266 176.600 -0.188 0.000 1.154 148 E CA -0.546 55.479 56.400 -0.624 0.000 0.883 148 E CB -0.060 29.462 29.700 -0.295 0.000 1.429 148 E HN 0.125 nan 8.360 nan 0.000 0.436 149 G N -0.469 108.342 108.800 0.019 0.000 2.660 149 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.215 149 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.215 149 G C -0.834 174.209 174.900 0.238 0.000 1.345 149 G CA -0.471 44.687 45.100 0.097 0.000 0.877 149 G HN 0.751 nan 8.290 nan 0.000 0.549 150 I N 0.925 121.615 120.570 0.199 0.000 2.297 150 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 150 I C 0.266 176.589 176.117 0.343 0.000 1.033 150 I CA -0.529 60.916 61.300 0.243 0.000 1.253 150 I CB 1.002 39.114 38.000 0.187 0.000 1.396 150 I HN 0.515 nan 8.210 nan 0.000 0.476 151 Y N 8.098 128.564 120.300 0.276 0.000 2.650 151 Y HA 0.089 4.639 4.550 -0.000 0.000 0.331 151 Y C -0.970 175.174 175.900 0.406 0.000 1.165 151 Y CA 0.199 58.484 58.100 0.309 0.000 1.473 151 Y CB 0.183 38.737 38.460 0.158 0.000 1.224 151 Y HN 0.410 nan 8.280 nan 0.000 0.533 152 F N 6.858 126.557 119.950 -0.419 0.000 2.745 152 F HA 0.307 4.834 4.527 -0.000 0.000 0.343 152 F C -1.414 174.148 175.800 -0.396 0.000 1.196 152 F CA -0.953 56.818 58.000 -0.382 0.000 1.021 152 F CB 0.853 39.666 39.000 -0.313 0.000 1.297 152 F HN 0.477 nan 8.300 nan 0.000 0.486 153 E N 8.644 128.442 120.200 -0.670 0.000 2.035 153 E HA 0.412 4.762 4.350 -0.000 0.000 0.271 153 E C -2.070 174.180 176.600 -0.582 0.000 0.953 153 E CA -2.860 53.201 56.400 -0.565 0.000 0.777 153 E CB 1.062 30.532 29.700 -0.383 0.000 1.104 153 E HN 0.303 nan 8.360 nan 0.000 0.408 154 P HA -0.133 nan 4.420 nan 0.000 0.224 154 P C 0.057 177.221 177.300 -0.227 0.000 1.142 154 P CA 0.916 63.772 63.100 -0.406 0.000 0.778 154 P CB 0.448 32.059 31.700 -0.148 0.000 0.764 155 D N -1.665 118.567 120.400 -0.281 0.000 2.363 155 D HA 0.055 4.695 4.640 -0.000 0.000 0.214 155 D C 0.009 176.152 176.300 -0.261 0.000 1.093 155 D CA -0.310 53.559 54.000 -0.218 0.000 0.837 155 D CB -0.353 40.340 40.800 -0.177 0.000 0.948 155 D HN -0.001 nan 8.370 nan 0.000 0.507 156 c N 0.006 118.417 118.600 -0.316 0.000 2.689 156 c HA 0.477 5.047 4.570 -0.000 0.000 0.409 156 c C 0.477 174.513 174.090 -0.090 0.000 1.293 156 c CA -0.274 55.920 56.329 -0.225 0.000 2.136 156 c CB 0.366 42.592 42.510 -0.473 0.000 2.719 156 c HN 0.276 nan 8.230 nan 0.000 0.644 157 S N 0.979 116.661 115.700 -0.030 0.000 2.530 157 S HA 0.308 4.778 4.470 -0.000 0.000 0.322 157 S C 0.773 175.352 174.600 -0.035 0.000 1.085 157 S CA -0.366 57.825 58.200 -0.014 0.000 1.096 157 S CB 1.024 64.232 63.200 0.013 0.000 0.988 157 S HN 0.923 nan 8.310 nan 0.000 0.466 158 S N 3.247 118.936 115.700 -0.018 0.000 2.603 158 S HA 0.001 4.471 4.470 -0.000 0.000 0.229 158 S C 0.619 175.211 174.600 -0.014 0.000 0.972 158 S CA 0.646 58.839 58.200 -0.012 0.000 0.935 158 S CB -0.466 62.749 63.200 0.025 0.000 0.769 158 S HN 0.856 nan 8.310 nan 0.000 0.536 159 E N 0.543 120.734 120.200 -0.015 0.000 2.715 159 E HA 0.235 4.585 4.350 -0.000 0.000 0.224 159 E C -0.314 176.272 176.600 -0.024 0.000 0.962 159 E CA -0.255 56.135 56.400 -0.016 0.000 1.145 159 E CB -0.078 29.618 29.700 -0.006 0.000 1.083 159 E HN 0.451 nan 8.360 nan 0.000 0.506 160 D N 1.020 121.404 120.400 -0.028 0.000 2.443 160 D HA 0.271 4.911 4.640 -0.000 0.000 0.281 160 D C -0.970 175.302 176.300 -0.047 0.000 1.210 160 D CA -0.476 53.505 54.000 -0.032 0.000 0.875 160 D CB 0.304 41.092 40.800 -0.020 0.000 1.125 160 D HN -0.089 nan 8.370 nan 0.000 0.503 161 M N 1.793 121.358 119.600 -0.058 0.000 2.233 161 M HA 0.304 4.784 4.480 -0.000 0.000 0.355 161 M C 0.199 176.461 176.300 -0.064 0.000 1.191 161 M CA -0.272 54.983 55.300 -0.074 0.000 1.101 161 M CB 1.768 34.316 32.600 -0.086 0.000 1.592 161 M HN 0.263 nan 8.290 nan 0.000 0.461 162 D N -1.679 118.686 120.400 -0.059 0.000 2.514 162 D HA 0.084 4.724 4.640 -0.000 0.000 0.225 162 D C -0.320 176.006 176.300 0.042 0.000 1.159 162 D CA 0.040 54.024 54.000 -0.026 0.000 0.823 162 D CB 0.173 40.947 40.800 -0.044 0.000 1.097 162 D HN 0.507 nan 8.370 nan 0.000 0.519 163 H N 0.303 119.287 119.070 -0.144 0.000 2.727 163 H HA 0.654 5.210 4.556 0.000 0.000 0.330 163 H C -0.244 174.974 175.328 -0.184 0.000 0.986 163 H CA -0.880 55.068 56.048 -0.166 0.000 1.251 163 H CB 1.531 31.128 29.762 -0.275 0.000 1.493 163 H HN 0.068 nan 8.280 nan 0.000 0.515 164 G N 3.720 112.350 108.800 -0.282 0.000 2.370 164 G HA2 0.521 4.481 3.960 -0.000 0.000 0.272 164 G HA3 0.521 4.481 3.960 -0.000 0.000 0.272 164 G C -0.455 174.123 174.900 -0.536 0.000 1.208 164 G CA 0.217 45.129 45.100 -0.313 0.000 0.856 164 G HN 0.685 nan 8.290 nan 0.000 0.500 165 V N 0.328 120.005 119.914 -0.395 0.000 3.076 165 V HA 0.826 4.946 4.120 -0.000 0.000 0.311 165 V C -1.155 174.836 176.094 -0.172 0.000 1.346 165 V CA -1.338 60.744 62.300 -0.365 0.000 1.056 165 V CB 1.642 33.217 31.823 -0.415 0.000 1.093 165 V HN 0.683 nan 8.190 nan 0.000 0.468 166 L N 0.830 121.991 121.223 -0.103 0.000 2.343 166 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 166 L C -0.642 176.275 176.870 0.078 0.000 0.996 166 L CA -0.332 54.510 54.840 0.004 0.000 0.831 166 L CB 1.624 43.706 42.059 0.037 0.000 1.232 166 L HN 0.632 nan 8.230 nan 0.000 0.413 167 V N 6.224 126.192 119.914 0.089 0.000 2.405 167 V HA 0.132 4.252 4.120 -0.000 0.000 0.264 167 V C 0.910 177.164 176.094 0.266 0.000 1.048 167 V CA 0.282 62.684 62.300 0.171 0.000 0.966 167 V CB 1.216 33.090 31.823 0.085 0.000 1.015 167 V HN 0.696 nan 8.190 nan 0.000 0.477 168 V N 2.381 122.492 119.914 0.328 0.000 3.578 168 V HA 0.807 4.926 4.120 -0.000 0.000 0.290 168 V C 0.657 176.953 176.094 0.335 0.000 1.376 168 V CA 0.806 63.326 62.300 0.367 0.000 1.083 168 V CB -0.096 31.935 31.823 0.347 0.000 0.911 168 V HN 0.937 nan 8.190 nan 0.000 0.433 169 G N -0.099 108.889 108.800 0.314 0.000 2.325 169 G HA2 0.552 4.512 3.960 -0.000 0.000 0.295 169 G HA3 0.552 4.512 3.960 -0.000 0.000 0.295 169 G C -1.558 173.515 174.900 0.288 0.000 1.274 169 G CA -0.039 45.130 45.100 0.115 0.000 0.857 169 G HN 1.241 nan 8.290 nan 0.000 0.499 170 Y N -2.588 117.737 120.300 0.041 0.000 2.687 170 Y HA 0.788 5.338 4.550 -0.000 0.000 0.338 170 Y C 0.073 175.750 175.900 -0.371 0.000 1.189 170 Y CA -0.442 57.568 58.100 -0.151 0.000 1.097 170 Y CB 0.842 39.161 38.460 -0.235 0.000 1.342 170 Y HN 1.935 nan 8.280 nan 0.000 0.461 171 G N 0.698 109.129 108.800 -0.615 0.000 2.510 171 G HA2 0.651 4.611 3.960 -0.000 0.000 0.277 171 G HA3 0.651 4.611 3.960 -0.000 0.000 0.277 171 G C -1.969 172.641 174.900 -0.483 0.000 1.223 171 G CA -0.242 44.590 45.100 -0.446 0.000 0.887 171 G HN 1.321 nan 8.290 nan 0.000 0.485 172 F N -1.525 118.180 119.950 -0.409 0.000 2.741 172 F HA 0.878 5.405 4.527 -0.000 0.000 0.313 172 F C -0.929 174.947 175.800 0.127 0.000 1.153 172 F CA -1.583 56.355 58.000 -0.104 0.000 0.931 172 F CB 1.045 39.982 39.000 -0.105 0.000 1.335 172 F HN 0.573 nan 8.300 nan 0.000 0.460 173 E N 0.298 120.587 120.200 0.149 0.000 2.339 173 E HA 0.607 4.957 4.350 -0.000 0.000 0.262 173 E C -0.809 175.803 176.600 0.019 0.000 0.934 173 E CA -1.243 55.166 56.400 0.015 0.000 0.802 173 E CB 2.170 31.920 29.700 0.084 0.000 1.275 173 E HN 0.665 nan 8.360 nan 0.000 0.427 181 K N 0.855 121.291 120.400 0.061 0.000 2.098 181 K HA 0.464 4.784 4.320 -0.000 0.000 0.261 181 K C -1.065 175.564 176.600 0.047 0.000 0.987 181 K CA -0.507 55.770 56.287 -0.017 0.000 0.916 181 K CB 1.038 33.433 32.500 -0.175 0.000 1.039 181 K HN 0.244 nan 8.250 nan 0.000 0.455 182 Y N -1.846 118.427 120.300 -0.044 0.000 2.609 182 Y HA 0.512 5.062 4.550 0.000 0.000 0.336 182 Y C -1.890 174.003 175.900 -0.012 0.000 1.129 182 Y CA -1.680 56.423 58.100 0.006 0.000 1.040 182 Y CB 0.657 39.195 38.460 0.130 0.000 1.310 182 Y HN 0.522 nan 8.280 nan 0.000 0.460 183 W N 3.076 124.642 121.300 0.444 0.000 2.469 183 W HA 0.646 5.305 4.660 -0.000 0.000 0.320 183 W C -0.847 175.953 176.519 0.467 0.000 1.086 183 W CA -0.912 56.656 57.345 0.371 0.000 1.211 183 W CB 1.801 31.420 29.460 0.265 0.000 1.298 183 W HN 0.539 nan 8.180 nan 0.000 0.525 184 L N 4.336 125.954 121.223 0.658 0.000 2.260 184 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 184 L C -0.805 176.331 176.870 0.443 0.000 1.057 184 L CA -0.519 54.618 54.840 0.496 0.000 0.811 184 L CB 0.328 42.608 42.059 0.368 0.000 1.184 184 L HN 0.186 nan 8.230 nan 0.000 0.429 185 V N 5.557 125.720 119.914 0.415 0.000 2.487 185 V HA 0.281 4.401 4.120 -0.000 0.000 0.298 185 V C 0.010 176.288 176.094 0.306 0.000 1.028 185 V CA -0.859 61.632 62.300 0.319 0.000 0.860 185 V CB 1.908 33.857 31.823 0.211 0.000 0.991 185 V HN 0.612 nan 8.190 nan 0.000 0.427 186 K N 4.201 124.703 120.400 0.169 0.000 2.276 186 K HA 0.279 4.599 4.320 -0.000 0.000 0.285 186 K C -0.190 176.250 176.600 -0.266 0.000 1.062 186 K CA -0.322 55.823 56.287 -0.236 0.000 0.918 186 K CB 0.563 32.989 32.500 -0.124 0.000 1.055 186 K HN 0.687 nan 8.250 nan 0.000 0.477 187 N N 0.894 119.387 118.700 -0.344 0.000 2.447 187 N HA 0.153 4.893 4.740 -0.000 0.000 0.271 187 N C -0.577 174.671 175.510 -0.437 0.000 1.226 187 N CA -0.383 52.370 53.050 -0.495 0.000 0.980 187 N CB 1.406 39.394 38.487 -0.833 0.000 1.206 187 N HN 0.571 nan 8.380 nan 0.000 0.558 188 S N -0.228 115.156 115.700 -0.526 0.000 2.592 188 S HA 0.269 4.739 4.470 -0.000 0.000 0.243 188 S C -0.401 174.036 174.600 -0.272 0.000 1.160 188 S CA -0.675 57.258 58.200 -0.446 0.000 1.145 188 S CB -0.505 62.325 63.200 -0.617 0.000 0.909 188 S HN 0.532 nan 8.310 nan 0.000 0.487 189 W N 2.069 123.156 121.300 -0.356 0.000 2.966 189 W HA 0.607 5.267 4.660 0.000 0.000 0.406 189 W C 1.117 177.562 176.519 -0.123 0.000 1.027 189 W CA -0.325 56.843 57.345 -0.295 0.000 1.930 189 W CB -0.229 28.960 29.460 -0.452 0.000 1.144 189 W HN 0.772 nan 8.180 nan 0.000 0.626 190 G N 1.500 110.349 108.800 0.083 0.000 2.710 190 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.668 190 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.668 190 G C 0.711 175.705 174.900 0.156 0.000 1.320 190 G CA -0.079 45.080 45.100 0.099 0.000 0.860 190 G HN 0.275 nan 8.290 nan 0.000 0.538 191 E N -0.533 119.747 120.200 0.133 0.000 2.385 191 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 191 E C 1.500 178.191 176.600 0.153 0.000 1.013 191 E CA 1.044 57.530 56.400 0.142 0.000 0.866 191 E CB 0.002 29.767 29.700 0.108 0.000 0.832 191 E HN 0.550 nan 8.360 nan 0.000 0.500 192 E N 0.828 121.122 120.200 0.157 0.000 2.152 192 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 192 E C 0.296 176.989 176.600 0.155 0.000 0.983 192 E CA 0.386 56.863 56.400 0.127 0.000 0.818 192 E CB -0.339 29.431 29.700 0.117 0.000 0.758 192 E HN 0.331 nan 8.360 nan 0.000 0.467 193 W N 2.388 123.740 121.300 0.087 0.000 2.193 193 W HA 0.225 4.885 4.660 -0.000 0.000 0.338 193 W C 1.415 177.994 176.519 0.100 0.000 1.310 193 W CA 1.689 59.105 57.345 0.119 0.000 1.243 193 W CB 0.291 29.866 29.460 0.193 0.000 1.165 193 W HN 0.335 nan 8.180 nan 0.000 0.566 194 G N 4.616 112.732 108.800 -1.140 0.000 2.672 194 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.324 194 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.324 194 G C 0.148 174.795 174.900 -0.422 0.000 1.286 194 G CA 0.843 45.323 45.100 -1.033 0.000 1.004 194 G HN 0.737 nan 8.290 nan 0.000 0.548 195 M N 2.360 121.849 119.600 -0.185 0.000 3.117 195 M HA 0.449 4.929 4.480 -0.000 0.000 0.292 195 M C 1.264 177.639 176.300 0.124 0.000 1.357 195 M CA 1.113 56.399 55.300 -0.024 0.000 1.463 195 M CB -0.237 32.399 32.600 0.061 0.000 1.105 195 M HN 2.018 nan 8.290 nan 0.000 0.553 196 G N 1.024 109.880 108.800 0.093 0.000 2.179 196 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 196 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 196 G C 0.709 175.760 174.900 0.252 0.000 1.010 196 G CA 0.252 45.457 45.100 0.174 0.000 0.736 196 G HN 1.200 nan 8.290 nan 0.000 0.513 197 G N -2.868 106.079 108.800 0.245 0.000 2.176 197 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 197 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 197 G C 0.221 175.229 174.900 0.180 0.000 0.986 197 G CA 0.690 45.953 45.100 0.272 0.000 0.643 197 G HN 1.290 nan 8.290 nan 0.000 0.522 198 Y N -1.141 119.333 120.300 0.291 0.000 2.567 198 Y HA 0.750 5.300 4.550 -0.000 0.000 0.333 198 Y C 0.276 176.324 175.900 0.247 0.000 1.106 198 Y CA -0.626 57.637 58.100 0.272 0.000 1.157 198 Y CB 2.372 40.933 38.460 0.168 0.000 1.277 198 Y HN 0.433 nan 8.280 nan 0.000 0.490 199 V N 2.074 122.211 119.914 0.373 0.000 2.808 199 V HA 0.459 4.579 4.120 -0.000 0.000 0.308 199 V C -1.504 174.669 176.094 0.131 0.000 1.099 199 V CA -1.126 61.209 62.300 0.057 0.000 0.920 199 V CB 1.873 33.538 31.823 -0.262 0.000 1.014 199 V HN 0.732 nan 8.190 nan 0.000 0.425 200 K N 7.107 127.558 120.400 0.085 0.000 2.263 200 K HA 0.522 4.842 4.320 -0.000 0.000 0.282 200 K C -0.608 176.139 176.600 0.246 0.000 1.089 200 K CA -0.139 56.204 56.287 0.094 0.000 0.907 200 K CB 1.004 33.331 32.500 -0.288 0.000 1.148 200 K HN 0.661 nan 8.250 nan 0.000 0.470 201 M N 2.028 121.880 119.600 0.421 0.000 2.300 201 M HA 0.260 4.740 4.480 -0.000 0.000 0.348 201 M C 0.135 176.787 176.300 0.586 0.000 1.151 201 M CA -0.726 54.887 55.300 0.523 0.000 1.046 201 M CB 1.741 34.650 32.600 0.513 0.000 1.647 201 M HN 0.603 nan 8.290 nan 0.000 0.451 202 A N 3.604 126.744 122.820 0.534 0.000 2.592 202 A HA -0.061 4.259 4.320 -0.000 0.000 0.250 202 A C -0.046 177.784 177.584 0.411 0.000 1.017 202 A CA 0.822 53.096 52.037 0.396 0.000 0.794 202 A CB -0.266 18.942 19.000 0.346 0.000 0.917 202 A HN 0.799 nan 8.150 nan 0.000 0.515 203 K N 2.645 123.113 120.400 0.114 0.000 2.244 203 K HA 0.383 4.703 4.320 -0.000 0.000 0.260 203 K C -0.800 175.749 176.600 -0.085 0.000 0.951 203 K CA -0.466 55.708 56.287 -0.188 0.000 0.826 203 K CB 0.664 32.596 32.500 -0.947 0.000 1.108 203 K HN 0.698 nan 8.250 nan 0.000 0.433 204 D N 2.778 123.209 120.400 0.053 0.000 2.835 204 D HA -0.128 4.512 4.640 -0.000 0.000 0.230 204 D C -0.690 175.639 176.300 0.048 0.000 1.130 204 D CA 0.506 54.525 54.000 0.032 0.000 0.738 204 D CB -0.301 40.447 40.800 -0.087 0.000 1.090 204 D HN 0.573 nan 8.370 nan 0.000 0.433 205 R N 0.318 120.896 120.500 0.129 0.000 3.135 205 R HA 0.257 4.597 4.340 -0.000 0.000 0.343 205 R C 0.395 176.814 176.300 0.198 0.000 1.227 205 R CA -0.538 55.629 56.100 0.112 0.000 1.227 205 R CB -0.044 30.311 30.300 0.091 0.000 1.436 205 R HN 0.230 nan 8.270 nan 0.000 0.595 206 R N 0.874 121.465 120.500 0.151 0.000 3.261 206 R HA -0.237 4.103 4.340 -0.000 0.000 0.257 206 R C -0.294 176.116 176.300 0.182 0.000 1.014 206 R CA 0.665 56.853 56.100 0.147 0.000 0.681 206 R CB -1.849 28.532 30.300 0.135 0.000 1.155 206 R HN 0.571 nan 8.270 nan 0.000 0.424 207 N N 0.303 119.128 118.700 0.209 0.000 2.696 207 N HA -0.246 4.493 4.740 -0.000 0.000 0.256 207 N C -0.445 175.195 175.510 0.217 0.000 1.031 207 N CA 1.292 54.464 53.050 0.203 0.000 0.730 207 N CB -0.573 37.984 38.487 0.117 0.000 0.894 207 N HN 0.566 nan 8.380 nan 0.000 0.544 208 H N 1.060 120.254 119.070 0.206 0.000 3.157 208 H HA 0.137 4.693 4.556 -0.000 0.000 0.299 208 H C 1.112 176.518 175.328 0.130 0.000 0.961 208 H CA 1.331 57.494 56.048 0.192 0.000 1.428 208 H CB -0.094 29.856 29.762 0.314 0.000 1.459 208 H HN 0.480 nan 8.280 nan 0.000 0.566 209 c N 2.884 121.274 118.600 -0.350 0.000 4.392 209 c HA -0.161 4.409 4.570 -0.000 0.000 0.280 209 c C 1.649 175.662 174.090 -0.128 0.000 1.381 209 c CA 0.935 57.095 56.329 -0.282 0.000 1.871 209 c CB -2.351 39.974 42.510 -0.308 0.000 1.323 209 c HN 1.482 nan 8.230 nan 0.000 0.772 210 G N -0.006 108.757 108.800 -0.061 0.000 2.305 210 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.287 210 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.287 210 G C 0.599 175.449 174.900 -0.082 0.000 1.036 210 G CA 0.550 45.623 45.100 -0.046 0.000 0.887 210 G HN 1.116 nan 8.290 nan 0.000 0.505 211 I N -0.851 119.659 120.570 -0.100 0.000 2.423 211 I HA -0.027 4.143 4.170 -0.000 0.000 0.254 211 I C 2.422 178.396 176.117 -0.239 0.000 1.151 211 I CA 2.068 63.246 61.300 -0.203 0.000 1.421 211 I CB 0.008 37.823 38.000 -0.309 0.000 1.079 211 I HN 0.411 nan 8.210 nan 0.000 0.431 212 A N -1.093 121.629 122.820 -0.164 0.000 2.308 212 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 212 A C 2.058 179.606 177.584 -0.061 0.000 1.216 212 A CA 0.493 52.453 52.037 -0.128 0.000 0.864 212 A CB -0.199 18.764 19.000 -0.062 0.000 0.902 212 A HN 0.392 nan 8.150 nan 0.000 0.499 213 S N -0.225 115.441 115.700 -0.056 0.000 2.522 213 S HA 0.289 4.758 4.470 -0.000 0.000 0.227 213 S C 0.995 175.570 174.600 -0.041 0.000 0.986 213 S CA 0.797 58.975 58.200 -0.036 0.000 0.929 213 S CB 0.124 63.304 63.200 -0.034 0.000 0.769 213 S HN 0.841 nan 8.310 nan 0.000 0.529 214 A N 0.807 123.593 122.820 -0.057 0.000 3.292 214 A HA 0.718 5.038 4.320 -0.000 0.000 0.231 214 A C -0.008 177.551 177.584 -0.041 0.000 0.952 214 A CA -0.397 51.608 52.037 -0.054 0.000 1.044 214 A CB 0.025 18.976 19.000 -0.081 0.000 1.236 214 A HN 0.302 nan 8.150 nan 0.000 0.525 215 A N 0.991 123.802 122.820 -0.015 0.000 2.309 215 A HA 0.859 5.179 4.320 -0.000 0.000 0.298 215 A C 0.409 178.053 177.584 0.101 0.000 1.165 215 A CA 0.375 52.425 52.037 0.023 0.000 0.821 215 A CB 0.351 19.352 19.000 0.001 0.000 1.102 215 A HN 1.770 nan 8.150 nan 0.000 0.500 216 S N 0.504 116.308 115.700 0.175 0.000 2.611 216 S HA 0.793 5.263 4.470 -0.000 0.000 0.268 216 S C -1.065 173.742 174.600 0.346 0.000 1.156 216 S CA -0.558 57.777 58.200 0.225 0.000 0.817 216 S CB 0.893 64.216 63.200 0.205 0.000 1.122 216 S HN 1.868 nan 8.310 nan 0.000 0.466 217 Y N -2.254 118.103 120.300 0.096 0.000 2.592 217 Y HA 0.832 5.382 4.550 -0.000 0.000 0.334 217 Y C -3.434 172.204 175.900 -0.436 0.000 1.136 217 Y CA -2.369 55.657 58.100 -0.124 0.000 1.042 217 Y CB 0.978 39.407 38.460 -0.052 0.000 1.325 217 Y HN 0.584 nan 8.280 nan 0.000 0.457 218 P HA 0.162 nan 4.420 nan 0.000 0.280 218 P C -0.511 176.661 177.300 -0.213 0.000 1.244 218 P CA -0.104 62.564 63.100 -0.719 0.000 0.784 218 P CB 1.483 32.655 31.700 -0.880 0.000 0.913 219 T N 0.539 114.992 114.554 -0.170 0.000 2.727 219 T HA 0.435 4.785 4.350 -0.000 0.000 0.298 219 T C 0.688 175.365 174.700 -0.039 0.000 0.942 219 T CA -0.603 61.466 62.100 -0.052 0.000 0.997 219 T CB 0.052 68.876 68.868 -0.074 0.000 0.917 219 T HN 0.311 nan 8.240 nan 0.000 0.487 220 V N 0.000 119.908 119.914 -0.010 0.000 2.409 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 220 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 220 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556