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 2vhs_1_C DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGASYAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDV GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFSSDcSSSS LNHAMLVVGY GFISXXXXXQ 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 0.000 177.611 177.584 0.046 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 P HA 0.397 nan 4.420 nan 0.000 0.271 2 P C 0.324 177.693 177.300 0.116 0.000 1.216 2 P CA -0.275 62.842 63.100 0.028 0.000 0.776 2 P CB 0.766 32.427 31.700 -0.065 0.000 0.881 3 R N 0.381 120.931 120.500 0.084 0.000 2.200 3 R HA 0.117 4.458 4.340 0.002 0.000 0.208 3 R C 0.296 176.729 176.300 0.223 0.000 1.033 3 R CA 0.540 56.729 56.100 0.149 0.000 1.000 3 R CB 0.132 30.464 30.300 0.054 0.000 0.906 3 R HN 0.427 nan 8.270 nan 0.000 0.462 4 S N 0.130 115.831 115.700 0.001 0.000 2.538 4 S HA 0.514 4.985 4.470 0.002 0.000 0.288 4 S C -0.951 173.350 174.600 -0.499 0.000 1.108 4 S CA -0.763 57.301 58.200 -0.227 0.000 0.971 4 S CB 2.932 66.057 63.200 -0.124 0.000 1.041 4 S HN -0.161 nan 8.310 nan 0.000 0.483 5 V N 2.366 121.801 119.914 -0.798 0.000 2.760 5 V HA 0.611 4.732 4.120 0.002 0.000 0.309 5 V C -1.342 174.402 176.094 -0.583 0.000 1.077 5 V CA -0.612 61.204 62.300 -0.806 0.000 0.910 5 V CB 2.166 33.354 31.823 -1.057 0.000 1.008 5 V HN 0.909 nan 8.190 nan 0.000 0.424 6 D N 2.565 122.639 120.400 -0.543 0.000 2.323 6 D HA 0.256 4.897 4.640 0.002 0.000 0.242 6 D C 0.098 176.206 176.300 -0.320 0.000 1.347 6 D CA -0.440 53.367 54.000 -0.321 0.000 0.988 6 D CB 0.951 41.632 40.800 -0.198 0.000 1.314 6 D HN 0.488 nan 8.370 nan 0.000 0.564 7 W N 2.419 123.640 121.300 -0.133 0.000 2.525 7 W HA 0.005 4.666 4.660 0.001 0.000 0.259 7 W C 2.118 178.591 176.519 -0.077 0.000 1.253 7 W CA -0.011 57.225 57.345 -0.181 0.000 1.262 7 W CB 0.197 29.523 29.460 -0.224 0.000 1.122 7 W HN 0.275 nan 8.180 nan 0.000 0.607 8 R N 0.476 121.050 120.500 0.123 0.000 2.120 8 R HA -0.150 4.191 4.340 0.002 0.000 0.234 8 R C 1.596 177.913 176.300 0.029 0.000 1.123 8 R CA 1.434 57.575 56.100 0.068 0.000 0.975 8 R CB -0.420 29.869 30.300 -0.018 0.000 0.866 8 R HN 0.358 nan 8.270 nan 0.000 0.446 9 E N 0.286 120.479 120.200 -0.012 0.000 2.347 9 E HA -0.090 4.261 4.350 0.002 0.000 0.196 9 E C 1.157 177.776 176.600 0.032 0.000 1.008 9 E CA 0.605 56.993 56.400 -0.021 0.000 0.852 9 E CB 0.265 29.921 29.700 -0.074 0.000 0.783 9 E HN 0.126 nan 8.360 nan 0.000 0.505 10 K N -0.656 119.807 120.400 0.104 0.000 2.358 10 K HA 0.124 4.445 4.320 0.002 0.000 0.197 10 K C 0.954 177.665 176.600 0.186 0.000 1.025 10 K CA 0.565 56.995 56.287 0.238 0.000 1.104 10 K CB 1.443 34.182 32.500 0.397 0.000 0.855 10 K HN 0.218 nan 8.250 nan 0.000 0.531 11 G N 1.138 109.924 108.800 -0.024 0.000 2.141 11 G HA2 -0.286 3.675 3.960 0.002 0.000 0.231 11 G HA3 -0.286 3.675 3.960 0.002 0.000 0.231 11 G C 0.433 174.827 174.900 -0.845 0.000 0.984 11 G CA -0.067 44.770 45.100 -0.438 0.000 0.660 11 G HN 0.262 nan 8.290 nan 0.000 0.525 12 Y N -0.186 119.810 120.300 -0.507 0.000 2.544 12 Y HA 0.415 4.966 4.550 0.002 0.000 0.286 12 Y C 1.380 177.195 175.900 -0.142 0.000 1.141 12 Y CA 0.543 58.439 58.100 -0.339 0.000 1.299 12 Y CB 0.740 39.151 38.460 -0.081 0.000 1.030 12 Y HN 0.197 nan 8.280 nan 0.000 0.543 13 V N 0.743 120.691 119.914 0.058 0.000 2.531 13 V HA 0.269 4.390 4.120 0.002 0.000 0.301 13 V C 0.150 176.290 176.094 0.077 0.000 1.034 13 V CA -1.222 61.144 62.300 0.111 0.000 0.865 13 V CB 1.411 33.352 31.823 0.196 0.000 0.995 13 V HN 0.185 nan 8.190 nan 0.000 0.424 14 T N 3.685 118.285 114.554 0.077 0.000 2.813 14 T HA 0.450 4.801 4.350 0.002 0.000 0.297 14 T C -2.367 172.395 174.700 0.105 0.000 1.036 14 T CA -1.420 60.723 62.100 0.071 0.000 1.044 14 T CB 0.769 69.672 68.868 0.058 0.000 0.993 14 T HN 0.444 nan 8.240 nan 0.000 0.535 15 P HA 0.153 nan 4.420 nan 0.000 0.269 15 P C -0.346 177.010 177.300 0.093 0.000 1.217 15 P CA -0.536 62.632 63.100 0.112 0.000 0.783 15 P CB 0.190 31.944 31.700 0.089 0.000 0.898 16 V N 2.619 122.585 119.914 0.087 0.000 2.599 16 V HA -0.021 4.100 4.120 0.002 0.000 0.300 16 V C 0.916 177.023 176.094 0.022 0.000 1.034 16 V CA 0.715 63.019 62.300 0.007 0.000 1.115 16 V CB -0.329 31.481 31.823 -0.021 0.000 0.934 16 V HN 0.482 nan 8.190 nan 0.000 0.485 17 K N 3.390 123.790 120.400 -0.000 0.000 2.267 17 K HA 0.479 4.800 4.320 0.002 0.000 0.236 17 K C -0.330 176.197 176.600 -0.121 0.000 1.030 17 K CA -0.972 55.327 56.287 0.019 0.000 0.930 17 K CB 0.817 33.432 32.500 0.192 0.000 1.182 17 K HN 0.550 nan 8.250 nan 0.000 0.474 18 N N 1.586 120.201 118.700 -0.143 0.000 2.519 18 N HA 0.010 4.751 4.740 0.002 0.000 0.286 18 N C -0.073 175.270 175.510 -0.279 0.000 1.079 18 N CA -0.224 52.718 53.050 -0.180 0.000 0.878 18 N CB 1.501 39.981 38.487 -0.012 0.000 1.375 18 N HN 0.654 nan 8.380 nan 0.000 0.514 19 Q N 2.456 121.926 119.800 -0.550 0.000 2.435 19 Q HA 0.167 4.508 4.340 0.002 0.000 0.207 19 Q C 1.007 177.104 176.000 0.162 0.000 0.956 19 Q CA 0.599 56.158 55.803 -0.407 0.000 0.917 19 Q CB 0.007 28.418 28.738 -0.546 0.000 0.997 19 Q HN 0.690 nan 8.270 nan 0.000 0.497 20 G N 1.711 110.549 108.800 0.064 0.000 2.596 20 G HA2 -0.343 3.618 3.960 0.002 0.000 0.295 20 G HA3 -0.343 3.618 3.960 0.002 0.000 0.295 20 G C 0.290 175.190 174.900 0.000 0.000 1.240 20 G CA 0.393 45.522 45.100 0.047 0.000 0.985 20 G HN 0.384 nan 8.290 nan 0.000 0.555 21 Q N -0.542 119.261 119.800 0.004 0.000 2.320 21 Q HA 0.209 4.550 4.340 0.002 0.000 0.201 21 Q C 1.088 177.098 176.000 0.016 0.000 0.910 21 Q CA 0.581 56.371 55.803 -0.022 0.000 0.946 21 Q CB -0.069 28.648 28.738 -0.035 0.000 1.062 21 Q HN 0.699 nan 8.270 nan 0.000 0.503 22 c N 0.700 119.345 118.600 0.074 0.000 2.307 22 c HA 0.680 5.252 4.570 0.002 0.000 0.340 22 c C 1.329 175.505 174.090 0.143 0.000 1.275 22 c CA -0.587 55.807 56.329 0.108 0.000 1.811 22 c CB 0.149 42.744 42.510 0.142 0.000 2.372 22 c HN 0.555 nan 8.230 nan 0.000 0.531 23 G N 4.705 113.580 108.800 0.126 0.000 3.316 23 G HA2 0.453 4.414 3.960 0.002 0.000 0.255 23 G HA3 0.453 4.414 3.960 0.002 0.000 0.255 23 G C 0.577 175.603 174.900 0.210 0.000 0.880 23 G CA 0.405 45.594 45.100 0.149 0.000 1.956 23 G HN 1.383 nan 8.290 nan 0.000 0.634 24 A N 0.904 123.832 122.820 0.180 0.000 2.749 24 A HA 0.456 4.777 4.320 0.002 0.000 0.299 24 A C 1.965 179.500 177.584 -0.081 0.000 1.105 24 A CA 0.505 52.549 52.037 0.012 0.000 0.987 24 A CB -0.097 18.882 19.000 -0.036 0.000 1.180 24 A HN 0.709 nan 8.150 nan 0.000 0.528 25 S N 0.053 115.774 115.700 0.036 0.000 2.400 25 S HA -0.314 4.157 4.470 0.002 0.000 0.232 25 S C 1.878 176.404 174.600 -0.123 0.000 1.025 25 S CA 1.725 59.880 58.200 -0.075 0.000 0.993 25 S CB -1.144 61.880 63.200 -0.293 0.000 0.808 25 S HN 1.013 nan 8.310 nan 0.000 0.478 26 Y N 1.866 122.111 120.300 -0.092 0.000 2.193 26 Y HA 0.078 4.629 4.550 0.002 0.000 0.285 26 Y C 2.500 178.302 175.900 -0.162 0.000 1.166 26 Y CA 0.374 58.377 58.100 -0.161 0.000 1.181 26 Y CB -1.191 37.164 38.460 -0.176 0.000 0.976 26 Y HN 0.318 nan 8.280 nan 0.000 0.520 27 A N 0.363 122.630 122.820 -0.921 0.000 1.897 27 A HA -0.021 4.301 4.320 0.002 0.000 0.215 27 A C 1.924 179.212 177.584 -0.492 0.000 1.181 27 A CA 1.306 52.908 52.037 -0.724 0.000 0.620 27 A CB -1.291 17.172 19.000 -0.896 0.000 0.821 27 A HN 0.494 nan 8.150 nan 0.000 0.443 28 F N -0.022 119.700 119.950 -0.380 0.000 2.146 28 F HA -0.102 4.427 4.527 0.003 0.000 0.298 28 F C 2.945 178.621 175.800 -0.207 0.000 1.096 28 F CA 1.466 59.295 58.000 -0.284 0.000 1.275 28 F CB -0.460 38.358 39.000 -0.302 0.000 1.008 28 F HN 0.253 nan 8.300 nan 0.000 0.480 29 S N -0.099 115.573 115.700 -0.047 0.000 2.368 29 S HA -0.184 4.288 4.470 0.002 0.000 0.225 29 S C 2.291 176.885 174.600 -0.010 0.000 1.030 29 S CA 1.202 59.368 58.200 -0.056 0.000 0.999 29 S CB -0.521 62.614 63.200 -0.108 0.000 0.844 29 S HN 0.296 nan 8.310 nan 0.000 0.459 30 A N 0.881 123.650 122.820 -0.085 0.000 1.873 30 A HA -0.056 4.265 4.320 0.002 0.000 0.215 30 A C 2.474 180.138 177.584 0.133 0.000 1.186 30 A CA 2.297 54.323 52.037 -0.019 0.000 0.616 30 A CB -1.646 17.185 19.000 -0.282 0.000 0.823 30 A HN 0.766 nan 8.150 nan 0.000 0.442 31 T N -2.428 112.111 114.554 -0.025 0.000 2.788 31 T HA -0.000 4.351 4.350 0.002 0.000 0.268 31 T C 1.924 176.644 174.700 0.033 0.000 1.044 31 T CA 1.616 63.705 62.100 -0.018 0.000 1.139 31 T CB -1.012 67.767 68.868 -0.147 0.000 0.867 31 T HN 0.426 nan 8.240 nan 0.000 0.454 32 G N 1.469 110.289 108.800 0.034 0.000 2.446 32 G HA2 0.010 3.972 3.960 0.002 0.000 0.217 32 G HA3 0.010 3.972 3.960 0.002 0.000 0.217 32 G C 1.932 176.886 174.900 0.089 0.000 1.168 32 G CA 0.961 46.097 45.100 0.061 0.000 0.771 32 G HN 0.756 nan 8.290 nan 0.000 0.551 33 A N 0.360 123.260 122.820 0.133 0.000 1.898 33 A HA 0.153 4.474 4.320 0.002 0.000 0.216 33 A C 2.449 180.079 177.584 0.076 0.000 1.181 33 A CA 1.213 53.329 52.037 0.132 0.000 0.620 33 A CB -0.391 18.756 19.000 0.245 0.000 0.819 33 A HN 0.347 nan 8.150 nan 0.000 0.442 34 L N -0.784 120.505 121.223 0.111 0.000 2.093 34 L HA -0.200 4.141 4.340 0.002 0.000 0.208 34 L C 2.570 179.468 176.870 0.047 0.000 1.085 34 L CA 1.561 56.437 54.840 0.061 0.000 0.755 34 L CB -0.509 41.619 42.059 0.114 0.000 0.904 34 L HN 0.458 nan 8.230 nan 0.000 0.435 35 E N -0.155 120.079 120.200 0.057 0.000 2.097 35 E HA -0.214 4.137 4.350 0.002 0.000 0.196 35 E C 2.175 178.802 176.600 0.044 0.000 1.000 35 E CA 1.232 57.663 56.400 0.051 0.000 0.804 35 E CB -0.338 29.392 29.700 0.049 0.000 0.740 35 E HN 0.567 nan 8.360 nan 0.000 0.454 36 G N 0.583 109.412 108.800 0.049 0.000 2.404 36 G HA2 -0.260 3.702 3.960 0.002 0.000 0.215 36 G HA3 -0.260 3.702 3.960 0.002 0.000 0.215 36 G C 1.501 176.396 174.900 -0.009 0.000 1.174 36 G CA 0.402 45.540 45.100 0.064 0.000 0.780 36 G HN 0.084 nan 8.290 nan 0.000 0.537 37 Q N -0.268 119.528 119.800 -0.008 0.000 2.167 37 Q HA 0.084 4.425 4.340 0.002 0.000 0.202 37 Q C 2.682 178.656 176.000 -0.045 0.000 0.970 37 Q CA 0.602 56.386 55.803 -0.031 0.000 0.855 37 Q CB -0.353 28.371 28.738 -0.024 0.000 0.911 37 Q HN 0.360 nan 8.270 nan 0.000 0.438 38 M N -0.607 118.981 119.600 -0.021 0.000 2.175 38 M HA -0.101 4.380 4.480 0.002 0.000 0.264 38 M C 2.020 178.285 176.300 -0.057 0.000 1.063 38 M CA 0.978 56.264 55.300 -0.023 0.000 1.119 38 M CB -1.039 31.569 32.600 0.013 0.000 1.377 38 M HN 0.132 nan 8.290 nan 0.000 0.415 39 F N 1.112 120.933 119.950 -0.216 0.000 2.102 39 F HA -0.203 4.325 4.527 0.002 0.000 0.298 39 F C 2.660 178.234 175.800 -0.377 0.000 1.105 39 F CA 1.803 59.615 58.000 -0.313 0.000 1.239 39 F CB -0.400 38.324 39.000 -0.460 0.000 0.991 39 F HN 0.069 nan 8.300 nan 0.000 0.474 40 R N 0.620 120.898 120.500 -0.370 0.000 2.117 40 R HA -0.250 4.091 4.340 0.002 0.000 0.243 40 R C 2.393 178.560 176.300 -0.221 0.000 1.143 40 R CA 2.091 58.025 56.100 -0.276 0.000 0.968 40 R CB -0.355 29.903 30.300 -0.070 0.000 0.863 40 R HN 0.359 nan 8.270 nan 0.000 0.444 41 K N -0.762 119.529 120.400 -0.182 0.000 2.044 41 K HA -0.069 4.252 4.320 0.002 0.000 0.204 41 K C 1.733 178.231 176.600 -0.170 0.000 1.049 41 K CA 1.746 57.953 56.287 -0.133 0.000 0.945 41 K CB 0.122 32.572 32.500 -0.084 0.000 0.724 41 K HN 0.342 nan 8.250 nan 0.000 0.440 42 T N -4.327 110.095 114.554 -0.219 0.000 2.990 42 T HA 0.230 4.581 4.350 0.002 0.000 0.250 42 T C 1.222 175.750 174.700 -0.288 0.000 1.041 42 T CA 0.513 62.496 62.100 -0.194 0.000 1.010 42 T CB 0.685 69.480 68.868 -0.123 0.000 1.003 42 T HN 0.359 nan 8.240 nan 0.000 0.499 43 G N 1.764 110.225 108.800 -0.565 0.000 2.143 43 G HA2 -0.227 3.734 3.960 0.002 0.000 0.249 43 G HA3 -0.227 3.734 3.960 0.002 0.000 0.249 43 G C -0.006 174.621 174.900 -0.455 0.000 0.981 43 G CA -0.082 44.550 45.100 -0.780 0.000 0.665 43 G HN 0.709 nan 8.290 nan 0.000 0.528 44 R N -0.725 119.647 120.500 -0.213 0.000 2.476 44 R HA 0.564 4.906 4.340 0.002 0.000 0.305 44 R C -0.838 175.621 176.300 0.265 0.000 0.965 44 R CA -0.955 55.199 56.100 0.090 0.000 0.867 44 R CB 1.800 32.116 30.300 0.027 0.000 1.176 44 R HN 0.152 nan 8.270 nan 0.000 0.447 45 L N 5.487 126.921 121.223 0.351 0.000 2.261 45 L HA 0.470 4.811 4.340 0.002 0.000 0.289 45 L C -1.022 175.914 176.870 0.111 0.000 1.059 45 L CA 0.105 55.067 54.840 0.203 0.000 0.816 45 L CB 0.577 42.665 42.059 0.048 0.000 1.191 45 L HN 0.555 nan 8.230 nan 0.000 0.431 46 I N 3.827 124.451 120.570 0.089 0.000 2.447 46 I HA 0.259 4.431 4.170 0.002 0.000 0.287 46 I C 0.106 176.258 176.117 0.059 0.000 1.023 46 I CA -0.604 60.739 61.300 0.071 0.000 1.083 46 I CB 1.989 40.031 38.000 0.071 0.000 1.245 46 I HN 0.537 nan 8.210 nan 0.000 0.434 47 S N 6.603 122.334 115.700 0.052 0.000 2.549 47 S HA 0.448 4.919 4.470 0.002 0.000 0.283 47 S C -0.340 174.279 174.600 0.032 0.000 1.320 47 S CA -0.134 58.089 58.200 0.038 0.000 1.058 47 S CB 0.191 63.414 63.200 0.037 0.000 0.882 47 S HN 0.384 nan 8.310 nan 0.000 0.498 48 L N 3.237 124.463 121.223 0.005 0.000 2.322 48 L HA 0.496 4.837 4.340 0.002 0.000 0.269 48 L C 0.414 177.243 176.870 -0.068 0.000 1.012 48 L CA -0.816 54.023 54.840 -0.001 0.000 0.815 48 L CB 1.768 43.832 42.059 0.009 0.000 1.295 48 L HN 0.564 nan 8.230 nan 0.000 0.438 49 S N 0.107 115.770 115.700 -0.060 0.000 2.405 49 S HA 0.114 4.585 4.470 0.002 0.000 0.291 49 S C 0.683 175.114 174.600 -0.282 0.000 1.137 49 S CA -0.504 57.609 58.200 -0.145 0.000 1.061 49 S CB 0.476 63.602 63.200 -0.124 0.000 1.001 49 S HN 0.615 nan 8.310 nan 0.000 0.507 50 E N 3.245 123.199 120.200 -0.410 0.000 2.106 50 E HA -0.122 4.229 4.350 0.002 0.000 0.192 50 E C 1.898 178.281 176.600 -0.362 0.000 0.984 50 E CA 0.947 57.004 56.400 -0.571 0.000 0.806 50 E CB -0.122 28.856 29.700 -1.204 0.000 0.750 50 E HN 0.697 nan 8.360 nan 0.000 0.458 51 Q N 0.752 120.409 119.800 -0.239 0.000 2.135 51 Q HA -0.166 4.176 4.340 0.002 0.000 0.204 51 Q C 1.735 177.378 176.000 -0.595 0.000 0.981 51 Q CA 1.862 57.508 55.803 -0.261 0.000 0.856 51 Q CB -0.353 28.293 28.738 -0.153 0.000 0.902 51 Q HN 0.393 nan 8.270 nan 0.000 0.425 52 N N -1.260 116.868 118.700 -0.954 0.000 2.094 52 N HA -0.180 4.562 4.740 0.002 0.000 0.191 52 N C 1.497 176.755 175.510 -0.420 0.000 1.023 52 N CA 1.286 53.868 53.050 -0.781 0.000 0.857 52 N CB -0.061 38.185 38.487 -0.402 0.000 1.013 52 N HN 0.268 nan 8.380 nan 0.000 0.426 53 L N -0.100 120.903 121.223 -0.366 0.000 2.072 53 L HA -0.092 4.250 4.340 0.002 0.000 0.205 53 L C 2.312 179.046 176.870 -0.227 0.000 1.079 53 L CA 0.514 55.151 54.840 -0.340 0.000 0.752 53 L CB -0.413 41.499 42.059 -0.245 0.000 0.906 53 L HN 0.079 nan 8.230 nan 0.000 0.436 54 V N 0.034 119.842 119.914 -0.178 0.000 2.332 54 V HA -0.299 3.822 4.120 0.002 0.000 0.248 54 V C 1.966 178.032 176.094 -0.046 0.000 1.055 54 V CA 2.007 64.281 62.300 -0.042 0.000 1.038 54 V CB -0.482 31.330 31.823 -0.019 0.000 0.651 54 V HN 0.441 nan 8.190 nan 0.000 0.450 55 D N -1.356 118.990 120.400 -0.090 0.000 2.249 55 D HA -0.033 4.608 4.640 0.002 0.000 0.205 55 D C 1.770 178.036 176.300 -0.056 0.000 0.962 55 D CA 1.218 55.204 54.000 -0.023 0.000 0.860 55 D CB 0.006 40.858 40.800 0.086 0.000 0.955 55 D HN 0.503 nan 8.370 nan 0.000 0.505 56 c N -0.184 118.297 118.600 -0.198 0.000 3.364 56 c HA 0.145 4.716 4.570 0.002 0.000 0.340 56 c C 1.859 175.688 174.090 -0.434 0.000 1.336 56 c CA -0.103 56.069 56.329 -0.262 0.000 1.778 56 c CB -0.356 41.986 42.510 -0.279 0.000 2.398 56 c HN 0.248 nan 8.230 nan 0.000 0.667 57 S N 0.734 116.133 115.700 -0.502 0.000 2.622 57 S HA 0.221 4.692 4.470 0.002 0.000 0.236 57 S C 1.459 175.978 174.600 -0.134 0.000 0.956 57 S CA 0.610 58.600 58.200 -0.351 0.000 0.971 57 S CB -0.251 62.749 63.200 -0.333 0.000 0.782 57 S HN 0.544 nan 8.310 nan 0.000 0.468 58 G N 3.131 111.868 108.800 -0.104 0.000 2.418 58 G HA2 -0.070 3.891 3.960 0.002 0.000 0.217 58 G HA3 -0.070 3.891 3.960 0.002 0.000 0.217 58 G C -0.663 174.186 174.900 -0.084 0.000 1.158 58 G CA 0.562 45.615 45.100 -0.079 0.000 0.771 58 G HN 0.537 nan 8.290 nan 0.000 0.545 59 P HA -0.082 nan 4.420 nan 0.000 0.218 59 P C 1.525 178.758 177.300 -0.113 0.000 1.148 59 P CA 1.069 64.136 63.100 -0.054 0.000 0.822 59 P CB 0.044 31.742 31.700 -0.002 0.000 0.784 60 Q N -2.037 117.688 119.800 -0.125 0.000 2.451 60 Q HA 0.253 4.594 4.340 0.002 0.000 0.206 60 Q C 1.463 177.083 176.000 -0.633 0.000 0.947 60 Q CA 1.149 56.804 55.803 -0.246 0.000 0.937 60 Q CB -0.379 28.310 28.738 -0.082 0.000 1.025 60 Q HN 0.295 nan 8.270 nan 0.000 0.511 61 G N -1.118 107.412 108.800 -0.449 0.000 2.318 61 G HA2 -0.162 3.800 3.960 0.002 0.000 0.172 61 G HA3 -0.162 3.800 3.960 0.002 0.000 0.172 61 G C -0.053 174.778 174.900 -0.115 0.000 1.002 61 G CA -0.545 44.269 45.100 -0.478 0.000 0.697 61 G HN 0.174 nan 8.290 nan 0.000 0.483 62 N N 0.907 119.549 118.700 -0.097 0.000 2.424 62 N HA 0.467 5.208 4.740 0.002 0.000 0.257 62 N C 0.345 175.773 175.510 -0.138 0.000 1.250 62 N CA 0.173 53.117 53.050 -0.176 0.000 0.946 62 N CB 0.660 38.997 38.487 -0.249 0.000 1.175 62 N HN 0.439 nan 8.380 nan 0.000 0.477 63 E N 0.090 120.193 120.200 -0.163 0.000 3.385 63 E HA 0.257 4.608 4.350 0.002 0.000 0.206 63 E C 0.776 177.389 176.600 0.021 0.000 0.997 63 E CA -0.451 55.913 56.400 -0.060 0.000 1.278 63 E CB 0.150 29.813 29.700 -0.062 0.000 1.165 63 E HN 0.813 nan 8.360 nan 0.000 0.452 64 G N 1.039 109.891 108.800 0.088 0.000 2.602 64 G HA2 -0.415 3.546 3.960 0.002 0.000 0.310 64 G HA3 -0.415 3.546 3.960 0.002 0.000 0.310 64 G C 1.017 176.043 174.900 0.210 0.000 1.183 64 G CA 0.393 45.573 45.100 0.134 0.000 0.979 64 G HN 0.449 nan 8.290 nan 0.000 0.545 65 c N 1.767 120.445 118.600 0.131 0.000 2.697 65 c HA 0.327 4.898 4.570 0.002 0.000 0.267 65 c C 1.713 175.877 174.090 0.123 0.000 1.278 65 c CA 0.438 56.850 56.329 0.138 0.000 1.708 65 c CB -1.225 41.334 42.510 0.081 0.000 1.860 65 c HN 0.532 nan 8.230 nan 0.000 0.589 66 N N 1.077 119.837 118.700 0.100 0.000 2.251 66 N HA 0.307 5.048 4.740 0.002 0.000 0.217 66 N C 0.748 176.282 175.510 0.040 0.000 1.124 66 N CA 0.798 53.882 53.050 0.057 0.000 0.843 66 N CB 0.713 39.213 38.487 0.022 0.000 1.024 66 N HN 0.613 nan 8.380 nan 0.000 0.501 67 G N -1.028 107.828 108.800 0.095 0.000 2.525 67 G HA2 0.320 4.282 3.960 0.002 0.000 0.685 67 G HA3 0.320 4.282 3.960 0.002 0.000 0.685 67 G C -0.443 174.199 174.900 -0.430 0.000 1.290 67 G CA -0.550 44.551 45.100 0.002 0.000 0.915 67 G HN 0.524 nan 8.290 nan 0.000 0.548 68 G N -1.752 106.658 108.800 -0.651 0.000 2.315 68 G HA2 0.626 4.587 3.960 0.002 0.000 0.294 68 G HA3 0.626 4.587 3.960 0.002 0.000 0.294 68 G C -1.575 172.929 174.900 -0.660 0.000 1.300 68 G CA -0.311 44.159 45.100 -1.049 0.000 0.843 68 G HN 1.328 nan 8.290 nan 0.000 0.527 69 L N 0.558 121.409 121.223 -0.619 0.000 2.365 69 L HA 0.386 4.727 4.340 0.002 0.000 0.273 69 L C 1.274 177.874 176.870 -0.450 0.000 1.000 69 L CA -1.028 53.470 54.840 -0.569 0.000 0.819 69 L CB 2.059 43.518 42.059 -1.000 0.000 1.284 69 L HN 0.615 nan 8.230 nan 0.000 0.418 70 M N 0.581 119.930 119.600 -0.419 0.000 2.106 70 M HA -0.187 4.294 4.480 0.002 0.000 0.259 70 M C 1.353 177.012 176.300 -1.068 0.000 1.068 70 M CA 1.756 56.661 55.300 -0.660 0.000 1.100 70 M CB -0.441 31.814 32.600 -0.574 0.000 1.351 70 M HN 0.556 nan 8.290 nan 0.000 0.404 71 D N -1.095 118.828 120.400 -0.795 0.000 2.178 71 D HA -0.158 4.483 4.640 0.002 0.000 0.201 71 D C 1.952 177.877 176.300 -0.625 0.000 0.980 71 D CA 1.236 54.695 54.000 -0.902 0.000 0.842 71 D CB -0.262 40.115 40.800 -0.705 0.000 0.948 71 D HN 0.353 nan 8.370 nan 0.000 0.472 72 Y N 0.992 121.024 120.300 -0.447 0.000 2.242 72 Y HA 0.026 4.577 4.550 0.002 0.000 0.291 72 Y C 2.442 178.232 175.900 -0.184 0.000 1.137 72 Y CA 0.164 58.112 58.100 -0.253 0.000 1.181 72 Y CB -1.110 37.219 38.460 -0.217 0.000 0.989 72 Y HN -0.084 nan 8.280 nan 0.000 0.527 73 A N -0.008 122.741 122.820 -0.119 0.000 1.877 73 A HA -0.151 4.170 4.320 0.002 0.000 0.216 73 A C 1.985 179.589 177.584 0.032 0.000 1.186 73 A CA 1.484 53.479 52.037 -0.070 0.000 0.620 73 A CB -1.198 17.688 19.000 -0.190 0.000 0.822 73 A HN 0.285 nan 8.150 nan 0.000 0.443 74 F N -0.101 119.806 119.950 -0.071 0.000 2.134 74 F HA -0.157 4.371 4.527 0.002 0.000 0.299 74 F C 2.517 178.356 175.800 0.064 0.000 1.097 74 F CA 1.460 59.431 58.000 -0.047 0.000 1.264 74 F CB -1.213 37.679 39.000 -0.181 0.000 1.001 74 F HN 0.279 nan 8.300 nan 0.000 0.479 75 Q N -0.316 119.609 119.800 0.209 0.000 2.084 75 Q HA -0.248 4.093 4.340 0.002 0.000 0.202 75 Q C 2.172 178.270 176.000 0.163 0.000 0.978 75 Q CA 1.713 57.680 55.803 0.274 0.000 0.844 75 Q CB -0.940 27.955 28.738 0.261 0.000 0.898 75 Q HN 0.528 nan 8.270 nan 0.000 0.426 76 Y N -0.487 119.839 120.300 0.043 0.000 2.128 76 Y HA -0.216 4.336 4.550 0.002 0.000 0.284 76 Y C 1.866 177.759 175.900 -0.011 0.000 1.154 76 Y CA 1.880 59.977 58.100 -0.005 0.000 1.149 76 Y CB -0.446 37.996 38.460 -0.029 0.000 0.976 76 Y HN -0.008 nan 8.280 nan 0.000 0.505 77 V N 1.182 121.046 119.914 -0.083 0.000 2.343 77 V HA -0.348 3.774 4.120 0.002 0.000 0.247 77 V C 2.490 178.486 176.094 -0.164 0.000 1.051 77 V CA 2.304 64.500 62.300 -0.174 0.000 1.036 77 V CB -0.887 30.982 31.823 0.076 0.000 0.654 77 V HN 0.550 nan 8.190 nan 0.000 0.451 78 Q N -0.142 119.637 119.800 -0.035 0.000 2.020 78 Q HA -0.265 4.076 4.340 0.002 0.000 0.202 78 Q C 2.029 177.980 176.000 -0.082 0.000 0.982 78 Q CA 2.206 57.999 55.803 -0.016 0.000 0.838 78 Q CB -0.162 28.620 28.738 0.075 0.000 0.899 78 Q HN 0.613 nan 8.270 nan 0.000 0.423 79 D N 0.092 120.428 120.400 -0.106 0.000 2.123 79 D HA -0.148 4.493 4.640 0.002 0.000 0.196 79 D C 1.524 177.702 176.300 -0.202 0.000 0.992 79 D CA 1.276 55.203 54.000 -0.121 0.000 0.833 79 D CB -0.403 40.340 40.800 -0.095 0.000 0.954 79 D HN 0.282 nan 8.370 nan 0.000 0.455 80 N N -0.522 117.940 118.700 -0.397 0.000 2.416 80 N HA -0.026 4.715 4.740 0.002 0.000 0.177 80 N C 1.104 176.439 175.510 -0.291 0.000 1.036 80 N CA 1.260 54.016 53.050 -0.489 0.000 0.901 80 N CB 0.236 38.075 38.487 -1.080 0.000 0.976 80 N HN 0.167 nan 8.380 nan 0.000 0.444 81 G N -1.918 106.762 108.800 -0.201 0.000 2.148 81 G HA2 -0.076 3.886 3.960 0.002 0.000 0.254 81 G HA3 -0.076 3.886 3.960 0.002 0.000 0.254 81 G C 0.340 175.221 174.900 -0.032 0.000 0.981 81 G CA 0.449 45.500 45.100 -0.081 0.000 0.670 81 G HN 0.863 nan 8.290 nan 0.000 0.528 82 G N -1.823 106.921 108.800 -0.093 0.000 2.313 82 G HA2 0.623 4.584 3.960 0.002 0.000 0.296 82 G HA3 0.623 4.584 3.960 0.002 0.000 0.296 82 G C -2.017 172.907 174.900 0.040 0.000 1.356 82 G CA 0.041 45.171 45.100 0.051 0.000 0.833 82 G HN 1.507 nan 8.290 nan 0.000 0.552 83 L N 0.264 121.629 121.223 0.236 0.000 2.526 83 L HA 0.639 4.980 4.340 0.002 0.000 0.263 83 L C -1.250 175.832 176.870 0.354 0.000 0.943 83 L CA -0.698 54.324 54.840 0.305 0.000 0.859 83 L CB 2.156 44.327 42.059 0.186 0.000 1.313 83 L HN 0.568 nan 8.230 nan 0.000 0.406 84 D N 1.560 122.219 120.400 0.431 0.000 2.344 84 D HA 0.340 4.981 4.640 0.002 0.000 0.244 84 D C -0.009 176.416 176.300 0.208 0.000 1.134 84 D CA 0.189 54.383 54.000 0.323 0.000 0.930 84 D CB 1.319 42.359 40.800 0.399 0.000 1.175 84 D HN 0.650 nan 8.370 nan 0.000 0.437 85 S N 0.328 116.137 115.700 0.181 0.000 2.584 85 S HA 0.006 4.477 4.470 0.002 0.000 0.270 85 S C 1.161 175.825 174.600 0.107 0.000 1.346 85 S CA -0.504 57.771 58.200 0.126 0.000 1.018 85 S CB 1.452 64.726 63.200 0.124 0.000 0.899 85 S HN 0.435 nan 8.310 nan 0.000 0.542 86 E N 0.952 121.191 120.200 0.066 0.000 2.085 86 E HA -0.228 4.123 4.350 0.002 0.000 0.194 86 E C 1.898 178.542 176.600 0.073 0.000 0.994 86 E CA 1.998 58.429 56.400 0.053 0.000 0.801 86 E CB -0.323 29.395 29.700 0.031 0.000 0.743 86 E HN 0.883 nan 8.360 nan 0.000 0.453 87 E N -0.500 119.738 120.200 0.063 0.000 2.118 87 E HA -0.197 4.154 4.350 0.002 0.000 0.195 87 E C 1.841 178.448 176.600 0.011 0.000 0.992 87 E CA 1.546 57.973 56.400 0.045 0.000 0.804 87 E CB -0.160 29.568 29.700 0.047 0.000 0.741 87 E HN 0.367 nan 8.360 nan 0.000 0.458 88 S N -0.974 114.728 115.700 0.004 0.000 2.470 88 S HA -0.114 4.358 4.470 0.002 0.000 0.225 88 S C 0.596 175.161 174.600 -0.058 0.000 1.006 88 S CA 0.130 58.247 58.200 -0.139 0.000 0.934 88 S CB 0.154 63.236 63.200 -0.196 0.000 0.778 88 S HN 0.353 nan 8.310 nan 0.000 0.517 89 Y N 2.678 122.940 120.300 -0.062 0.000 2.513 89 Y HA 0.529 5.080 4.550 0.002 0.000 0.341 89 Y C -3.114 172.792 175.900 0.010 0.000 1.075 89 Y CA -3.582 54.502 58.100 -0.026 0.000 1.190 89 Y CB 0.686 39.156 38.460 0.016 0.000 1.111 89 Y HN 0.107 nan 8.280 nan 0.000 0.644 90 P HA 0.052 nan 4.420 nan 0.000 0.272 90 P C -0.943 176.481 177.300 0.205 0.000 1.240 90 P CA 0.067 63.271 63.100 0.173 0.000 0.791 90 P CB 0.898 32.665 31.700 0.112 0.000 0.978 91 Y N 1.225 121.553 120.300 0.045 0.000 2.316 91 Y HA 0.134 4.685 4.550 0.001 0.000 0.331 91 Y C 1.207 177.142 175.900 0.058 0.000 1.083 91 Y CA 0.356 58.476 58.100 0.035 0.000 1.206 91 Y CB 0.671 39.169 38.460 0.063 0.000 1.195 91 Y HN 0.337 nan 8.280 nan 0.000 0.497 92 E N 4.040 123.950 120.200 -0.483 0.000 2.514 92 E HA 0.210 4.562 4.350 0.002 0.000 0.215 92 E C 0.864 177.141 176.600 -0.539 0.000 0.946 92 E CA 0.606 56.786 56.400 -0.368 0.000 1.038 92 E CB 0.379 29.980 29.700 -0.164 0.000 1.069 92 E HN 0.762 nan 8.360 nan 0.000 0.503 93 A N 1.149 123.324 122.820 -1.075 0.000 2.872 93 A HA -0.176 4.145 4.320 0.002 0.000 0.273 93 A C 0.514 177.954 177.584 -0.240 0.000 1.442 93 A CA 1.539 53.179 52.037 -0.660 0.000 0.801 93 A CB -2.206 16.591 19.000 -0.339 0.000 1.031 93 A HN 0.205 nan 8.150 nan 0.000 0.582 94 T N -1.383 113.050 114.554 -0.201 0.000 2.889 94 T HA 0.481 4.832 4.350 0.002 0.000 0.315 94 T C -0.925 173.744 174.700 -0.052 0.000 1.291 94 T CA 0.129 62.177 62.100 -0.086 0.000 1.028 94 T CB 1.468 70.293 68.868 -0.072 0.000 1.235 94 T HN 0.636 nan 8.240 nan 0.000 0.491 95 E N 2.379 122.570 120.200 -0.015 0.000 2.257 95 E HA 0.299 4.650 4.350 0.002 0.000 0.278 95 E C -0.285 176.317 176.600 0.004 0.000 1.049 95 E CA -0.003 56.399 56.400 0.003 0.000 0.876 95 E CB 0.526 30.235 29.700 0.015 0.000 1.035 95 E HN 0.540 nan 8.360 nan 0.000 0.419 96 E N 1.959 122.170 120.200 0.018 0.000 2.404 96 E HA 0.330 4.681 4.350 0.002 0.000 0.264 96 E C -0.839 175.789 176.600 0.046 0.000 0.946 96 E CA -0.994 55.424 56.400 0.030 0.000 0.806 96 E CB 1.619 31.345 29.700 0.043 0.000 1.334 96 E HN 0.298 nan 8.360 nan 0.000 0.429 97 S N 0.495 116.223 115.700 0.046 0.000 2.580 97 S HA 0.040 4.511 4.470 0.002 0.000 0.274 97 S C -0.055 174.603 174.600 0.096 0.000 1.329 97 S CA -0.592 57.641 58.200 0.054 0.000 1.036 97 S CB 0.675 63.897 63.200 0.037 0.000 0.919 97 S HN 0.552 nan 8.310 nan 0.000 0.515 98 c N 3.462 122.126 118.600 0.107 0.000 2.633 98 c HA 0.180 4.752 4.570 0.002 0.000 0.415 98 c C 0.935 175.126 174.090 0.170 0.000 1.393 98 c CA 0.040 56.476 56.329 0.178 0.000 1.700 98 c CB -1.424 41.179 42.510 0.156 0.000 2.541 98 c HN 0.867 nan 8.230 nan 0.000 0.603 99 K N 4.617 125.137 120.400 0.201 0.000 2.646 99 K HA 0.070 4.391 4.320 0.002 0.000 0.206 99 K C -0.424 176.163 176.600 -0.021 0.000 1.069 99 K CA -0.337 55.927 56.287 -0.038 0.000 1.067 99 K CB 0.273 32.583 32.500 -0.318 0.000 0.807 99 K HN 0.774 nan 8.250 nan 0.000 0.482 100 Y N 2.492 122.901 120.300 0.183 0.000 2.810 100 Y HA -0.065 4.486 4.550 0.002 0.000 0.332 100 Y C -0.115 175.865 175.900 0.133 0.000 1.243 100 Y CA 0.206 58.457 58.100 0.253 0.000 1.537 100 Y CB 0.232 38.871 38.460 0.300 0.000 1.265 100 Y HN 0.086 nan 8.280 nan 0.000 0.572 101 N N 8.403 126.776 118.700 -0.545 0.000 2.442 101 N HA 0.312 5.053 4.740 0.002 0.000 0.274 101 N C -2.265 172.822 175.510 -0.705 0.000 1.002 101 N CA -2.459 50.343 53.050 -0.415 0.000 0.910 101 N CB 2.011 40.468 38.487 -0.050 0.000 1.244 101 N HN 0.340 nan 8.380 nan 0.000 0.492 102 P HA -0.136 nan 4.420 nan 0.000 0.222 102 P C 1.009 178.203 177.300 -0.178 0.000 1.147 102 P CA 0.924 63.846 63.100 -0.296 0.000 0.790 102 P CB 0.588 32.280 31.700 -0.013 0.000 0.780 103 K N -0.326 119.949 120.400 -0.210 0.000 2.211 103 K HA -0.162 4.159 4.320 0.002 0.000 0.204 103 K C 0.947 177.260 176.600 -0.477 0.000 1.047 103 K CA 1.306 57.384 56.287 -0.348 0.000 0.935 103 K CB -0.343 31.872 32.500 -0.476 0.000 0.728 103 K HN 0.138 nan 8.250 nan 0.000 0.452 104 Y N 0.178 120.416 120.300 -0.104 0.000 2.555 104 Y HA 0.220 4.771 4.550 0.002 0.000 0.259 104 Y C 0.405 176.305 175.900 0.000 0.000 1.179 104 Y CA -0.441 57.631 58.100 -0.046 0.000 1.230 104 Y CB 0.677 39.110 38.460 -0.045 0.000 1.146 104 Y HN -0.092 nan 8.280 nan 0.000 0.526 105 S N 0.882 116.633 115.700 0.086 0.000 2.533 105 S HA 0.231 4.702 4.470 0.002 0.000 0.282 105 S C 0.924 175.593 174.600 0.114 0.000 1.304 105 S CA -0.063 58.234 58.200 0.162 0.000 1.063 105 S CB 0.639 63.962 63.200 0.206 0.000 0.881 105 S HN 0.316 nan 8.310 nan 0.000 0.493 106 V N 1.954 121.943 119.914 0.126 0.000 3.330 106 V HA 0.773 4.894 4.120 0.002 0.000 0.309 106 V C 0.173 176.312 176.094 0.075 0.000 1.481 106 V CA 0.252 62.604 62.300 0.087 0.000 1.068 106 V CB -0.567 31.309 31.823 0.089 0.000 0.935 106 V HN 0.906 nan 8.190 nan 0.000 0.453 107 A N 1.714 124.588 122.820 0.090 0.000 2.587 107 A HA 0.883 5.204 4.320 0.002 0.000 0.293 107 A C -0.955 176.668 177.584 0.066 0.000 1.087 107 A CA -0.249 51.830 52.037 0.070 0.000 0.692 107 A CB 1.793 20.839 19.000 0.077 0.000 1.291 107 A HN 0.591 nan 8.150 nan 0.000 0.407 108 N N 0.084 118.809 118.700 0.042 0.000 2.732 108 N HA 0.694 5.435 4.740 0.002 0.000 0.259 108 N C -2.228 173.296 175.510 0.024 0.000 1.402 108 N CA -0.364 52.703 53.050 0.028 0.000 0.829 108 N CB 2.199 40.696 38.487 0.016 0.000 1.495 108 N HN 0.664 nan 8.380 nan 0.000 0.511 109 D N -2.125 118.289 120.400 0.022 0.000 2.602 109 D HA 0.312 4.954 4.640 0.002 0.000 0.236 109 D C 0.529 176.840 176.300 0.019 0.000 1.209 109 D CA -0.794 53.218 54.000 0.020 0.000 0.831 109 D CB 1.363 42.180 40.800 0.029 0.000 1.478 109 D HN 0.271 nan 8.370 nan 0.000 0.438 110 V N -2.135 117.782 119.914 0.005 0.000 3.307 110 V HA 0.680 4.801 4.120 0.002 0.000 0.253 110 V C 0.971 177.055 176.094 -0.016 0.000 1.149 110 V CA 1.128 63.423 62.300 -0.008 0.000 1.112 110 V CB -0.413 31.398 31.823 -0.021 0.000 0.777 110 V HN 0.970 nan 8.190 nan 0.000 0.464 111 G N 0.410 109.206 108.800 -0.006 0.000 2.435 111 G HA2 0.571 4.532 3.960 0.002 0.000 0.296 111 G HA3 0.571 4.532 3.960 0.002 0.000 0.296 111 G C -1.597 173.321 174.900 0.030 0.000 1.240 111 G CA -0.166 44.896 45.100 -0.063 0.000 0.872 111 G HN 0.791 nan 8.290 nan 0.000 0.480 112 F N -1.877 118.005 119.950 -0.114 0.000 2.693 112 F HA 0.789 5.317 4.527 0.002 0.000 0.309 112 F C -1.137 174.507 175.800 -0.260 0.000 1.129 112 F CA -1.448 56.418 58.000 -0.223 0.000 0.948 112 F CB 1.634 40.605 39.000 -0.047 0.000 1.315 112 F HN 0.438 nan 8.300 nan 0.000 0.447 113 V N 1.720 121.437 119.914 -0.328 0.000 2.448 113 V HA 0.377 4.498 4.120 0.002 0.000 0.295 113 V C -1.071 174.904 176.094 -0.199 0.000 1.025 113 V CA -0.591 61.473 62.300 -0.394 0.000 0.859 113 V CB 1.558 32.925 31.823 -0.759 0.000 0.988 113 V HN 0.702 nan 8.190 nan 0.000 0.431 114 D N 4.294 124.682 120.400 -0.021 0.000 2.225 114 D HA 0.483 5.125 4.640 0.002 0.000 0.248 114 D C -0.095 176.223 176.300 0.031 0.000 1.096 114 D CA 0.031 54.057 54.000 0.043 0.000 0.863 114 D CB 1.950 42.795 40.800 0.074 0.000 1.156 114 D HN 0.337 nan 8.370 nan 0.000 0.450 115 I N 3.186 123.794 120.570 0.064 0.000 2.396 115 I HA 0.189 4.360 4.170 0.002 0.000 0.292 115 I C -1.894 174.254 176.117 0.052 0.000 0.999 115 I CA -1.867 59.483 61.300 0.084 0.000 1.310 115 I CB 0.944 39.014 38.000 0.118 0.000 1.404 115 I HN 0.048 nan 8.210 nan 0.000 0.496 116 P HA -0.003 nan 4.420 nan 0.000 0.267 116 P C -0.807 176.512 177.300 0.032 0.000 1.201 116 P CA -0.156 62.966 63.100 0.037 0.000 0.775 116 P CB 0.328 32.052 31.700 0.040 0.000 0.854 117 K N 2.111 122.526 120.400 0.024 0.000 3.006 117 K HA 0.087 4.409 4.320 0.002 0.000 0.265 117 K C -0.158 176.460 176.600 0.030 0.000 1.279 117 K CA 0.155 56.452 56.287 0.018 0.000 1.229 117 K CB -0.336 32.172 32.500 0.012 0.000 1.555 117 K HN 0.434 nan 8.250 nan 0.000 0.300 118 Q N -0.410 119.415 119.800 0.040 0.000 2.359 118 Q HA 0.158 4.500 4.340 0.002 0.000 0.274 118 Q C 0.037 176.089 176.000 0.086 0.000 1.074 118 Q CA -0.540 55.299 55.803 0.061 0.000 0.810 118 Q CB 1.929 30.702 28.738 0.057 0.000 1.342 118 Q HN 0.136 nan 8.270 nan 0.000 0.427 119 E N 1.233 121.515 120.200 0.136 0.000 2.204 119 E HA -0.242 4.109 4.350 0.002 0.000 0.195 119 E C 1.216 177.963 176.600 0.245 0.000 0.990 119 E CA 0.932 57.488 56.400 0.261 0.000 0.821 119 E CB 0.254 30.173 29.700 0.365 0.000 0.750 119 E HN 0.442 nan 8.360 nan 0.000 0.477 120 K N 0.925 121.405 120.400 0.133 0.000 2.026 120 K HA -0.161 4.160 4.320 0.002 0.000 0.208 120 K C 2.138 178.794 176.600 0.093 0.000 1.048 120 K CA 1.280 57.617 56.287 0.084 0.000 0.929 120 K CB -0.101 32.428 32.500 0.049 0.000 0.713 120 K HN 0.066 nan 8.250 nan 0.000 0.439 121 A N 1.261 124.135 122.820 0.090 0.000 1.898 121 A HA -0.135 4.186 4.320 0.002 0.000 0.216 121 A C 2.039 179.686 177.584 0.105 0.000 1.181 121 A CA 1.257 53.346 52.037 0.087 0.000 0.620 121 A CB -0.599 18.444 19.000 0.072 0.000 0.819 121 A HN 0.400 nan 8.150 nan 0.000 0.442 122 L N -0.661 120.622 121.223 0.101 0.000 2.046 122 L HA -0.130 4.211 4.340 0.002 0.000 0.208 122 L C 2.449 179.438 176.870 0.198 0.000 1.077 122 L CA 2.491 57.366 54.840 0.058 0.000 0.747 122 L CB -0.487 41.471 42.059 -0.168 0.000 0.896 122 L HN 0.536 nan 8.230 nan 0.000 0.432 123 M N -1.001 118.803 119.600 0.338 0.000 2.086 123 M HA -0.260 4.221 4.480 0.002 0.000 0.261 123 M C 2.234 178.643 176.300 0.182 0.000 1.067 123 M CA 1.817 57.273 55.300 0.261 0.000 1.116 123 M CB -0.141 32.424 32.600 -0.057 0.000 1.348 123 M HN 0.200 nan 8.290 nan 0.000 0.407 124 K N 0.156 120.635 120.400 0.132 0.000 2.032 124 K HA -0.170 4.151 4.320 0.002 0.000 0.209 124 K C 2.008 178.696 176.600 0.146 0.000 1.048 124 K CA 1.631 57.993 56.287 0.125 0.000 0.927 124 K CB -0.377 32.179 32.500 0.093 0.000 0.712 124 K HN 0.465 nan 8.250 nan 0.000 0.441 125 A N 1.055 123.957 122.820 0.136 0.000 1.877 125 A HA -0.140 4.182 4.320 0.002 0.000 0.216 125 A C 2.402 180.052 177.584 0.110 0.000 1.186 125 A CA 1.614 53.699 52.037 0.081 0.000 0.620 125 A CB -0.761 18.298 19.000 0.098 0.000 0.822 125 A HN 0.084 nan 8.150 nan 0.000 0.443 126 V N -0.110 119.953 119.914 0.247 0.000 2.332 126 V HA -0.264 3.857 4.120 0.002 0.000 0.248 126 V C 3.028 179.447 176.094 0.541 0.000 1.055 126 V CA 2.031 64.578 62.300 0.411 0.000 1.038 126 V CB -1.274 30.900 31.823 0.586 0.000 0.651 126 V HN 0.626 nan 8.190 nan 0.000 0.450 127 A N 0.521 123.615 122.820 0.456 0.000 1.930 127 A HA -0.179 4.142 4.320 0.002 0.000 0.217 127 A C 2.393 180.186 177.584 0.348 0.000 1.175 127 A CA 2.374 54.632 52.037 0.367 0.000 0.627 127 A CB -0.660 18.529 19.000 0.316 0.000 0.815 127 A HN 0.639 nan 8.150 nan 0.000 0.443 128 T N -4.886 109.815 114.554 0.245 0.000 3.014 128 T HA 0.248 4.599 4.350 0.002 0.000 0.250 128 T C 1.352 176.094 174.700 0.069 0.000 1.060 128 T CA 0.936 63.132 62.100 0.161 0.000 1.040 128 T CB 0.390 69.315 68.868 0.094 0.000 0.971 128 T HN 0.030 nan 8.240 nan 0.000 0.497 129 V N 0.485 120.370 119.914 -0.048 0.000 2.743 129 V HA 0.651 4.773 4.120 0.002 0.000 0.237 129 V C 1.476 177.285 176.094 -0.476 0.000 1.113 129 V CA 0.884 63.004 62.300 -0.301 0.000 1.141 129 V CB 0.093 31.522 31.823 -0.656 0.000 0.873 129 V HN 0.918 nan 8.190 nan 0.000 0.486 130 G N -0.197 108.213 108.800 -0.650 0.000 2.325 130 G HA2 0.093 4.054 3.960 0.002 0.000 0.285 130 G HA3 0.093 4.054 3.960 0.002 0.000 0.285 130 G C -3.307 171.176 174.900 -0.696 0.000 1.303 130 G CA -0.791 43.485 45.100 -1.372 0.000 0.970 130 G HN 0.084 nan 8.290 nan 0.000 0.490 131 P HA 0.402 nan 4.420 nan 0.000 0.264 131 P C -0.238 177.055 177.300 -0.012 0.000 1.183 131 P CA 0.073 63.131 63.100 -0.070 0.000 0.763 131 P CB 0.410 32.126 31.700 0.026 0.000 0.807 132 I N 1.735 122.344 120.570 0.064 0.000 2.465 132 I HA 0.189 4.361 4.170 0.002 0.000 0.291 132 I C 0.428 176.599 176.117 0.091 0.000 1.014 132 I CA -0.559 60.795 61.300 0.090 0.000 1.093 132 I CB 1.471 39.518 38.000 0.078 0.000 1.267 132 I HN 0.177 nan 8.210 nan 0.000 0.431 133 S N 5.135 120.919 115.700 0.141 0.000 2.549 133 S HA 0.511 4.983 4.470 0.002 0.000 0.279 133 S C 0.116 174.726 174.600 0.018 0.000 1.321 133 S CA -0.469 57.786 58.200 0.092 0.000 1.054 133 S CB 0.930 64.232 63.200 0.169 0.000 0.899 133 S HN 0.510 nan 8.310 nan 0.000 0.497 134 V N -0.415 119.468 119.914 -0.051 0.000 3.181 134 V HA 1.043 5.164 4.120 0.002 0.000 0.308 134 V C -0.660 175.356 176.094 -0.130 0.000 1.214 134 V CA -1.251 60.992 62.300 -0.095 0.000 1.053 134 V CB 1.559 33.303 31.823 -0.133 0.000 1.069 134 V HN 0.930 nan 8.190 nan 0.000 0.441 135 A N 2.156 124.896 122.820 -0.133 0.000 2.401 135 A HA 1.012 5.334 4.320 0.002 0.000 0.310 135 A C -0.673 176.829 177.584 -0.136 0.000 1.075 135 A CA -0.456 51.493 52.037 -0.147 0.000 0.746 135 A CB 1.537 20.457 19.000 -0.132 0.000 1.277 135 A HN 2.058 nan 8.150 nan 0.000 0.425 136 I N -1.887 118.595 120.570 -0.147 0.000 3.264 136 I HA 0.673 4.844 4.170 0.002 0.000 0.315 136 I C -1.027 174.997 176.117 -0.155 0.000 1.154 136 I CA -0.906 60.299 61.300 -0.157 0.000 0.962 136 I CB 2.102 39.978 38.000 -0.205 0.000 1.265 136 I HN 0.431 nan 8.210 nan 0.000 0.463 137 D N 2.402 122.707 120.400 -0.158 0.000 2.393 137 D HA 0.518 5.160 4.640 0.002 0.000 0.232 137 D C 0.306 176.466 176.300 -0.233 0.000 1.192 137 D CA -0.160 53.767 54.000 -0.122 0.000 0.882 137 D CB 1.427 42.208 40.800 -0.031 0.000 1.038 137 D HN 0.745 nan 8.370 nan 0.000 0.499 138 A N 2.932 125.565 122.820 -0.312 0.000 2.465 138 A HA 0.391 4.713 4.320 0.002 0.000 0.255 138 A C 1.310 178.794 177.584 -0.167 0.000 1.274 138 A CA -0.058 51.614 52.037 -0.609 0.000 0.920 138 A CB 0.232 18.806 19.000 -0.709 0.000 1.033 138 A HN 0.508 nan 8.150 nan 0.000 0.516 139 G N 0.036 108.762 108.800 -0.125 0.000 3.639 139 G HA2 0.401 4.362 3.960 0.002 0.000 0.279 139 G HA3 0.401 4.362 3.960 0.002 0.000 0.279 139 G C -0.126 174.554 174.900 -0.367 0.000 1.312 139 G CA -0.151 44.837 45.100 -0.187 0.000 1.355 139 G HN 0.517 nan 8.290 nan 0.000 0.595 140 H N -0.563 118.577 119.070 0.116 0.000 2.679 140 H HA 0.193 4.750 4.556 0.001 0.000 0.360 140 H C 0.370 175.851 175.328 0.255 0.000 1.105 140 H CA -0.568 55.587 56.048 0.179 0.000 1.196 140 H CB 2.425 32.314 29.762 0.213 0.000 1.636 140 H HN 0.315 nan 8.280 nan 0.000 0.531 141 E N 1.724 122.120 120.200 0.327 0.000 2.147 141 E HA -0.218 4.133 4.350 0.002 0.000 0.199 141 E C 1.673 178.552 176.600 0.464 0.000 1.005 141 E CA 2.028 58.628 56.400 0.334 0.000 0.810 141 E CB 0.323 30.232 29.700 0.348 0.000 0.736 141 E HN 0.655 nan 8.360 nan 0.000 0.460 142 S N -0.171 115.831 115.700 0.504 0.000 2.383 142 S HA -0.211 4.260 4.470 0.002 0.000 0.229 142 S C 1.875 176.875 174.600 0.666 0.000 1.030 142 S CA 1.104 59.648 58.200 0.574 0.000 1.002 142 S CB -0.638 62.883 63.200 0.536 0.000 0.829 142 S HN 0.412 nan 8.310 nan 0.000 0.467 143 F N 2.493 122.701 119.950 0.431 0.000 2.163 143 F HA 0.182 4.710 4.527 0.001 0.000 0.297 143 F C 1.972 178.023 175.800 0.418 0.000 1.094 143 F CA 0.955 59.031 58.000 0.125 0.000 1.290 143 F CB -0.366 38.620 39.000 -0.023 0.000 1.017 143 F HN 0.116 nan 8.300 nan 0.000 0.483 144 L N -1.144 120.324 121.223 0.409 0.000 2.079 144 L HA -0.227 4.114 4.340 0.002 0.000 0.210 144 L C 1.604 178.502 176.870 0.046 0.000 1.081 144 L CA 1.201 56.152 54.840 0.184 0.000 0.752 144 L CB -0.745 41.169 42.059 -0.242 0.000 0.896 144 L HN 0.082 nan 8.230 nan 0.000 0.433 145 F N -2.088 118.024 119.950 0.270 0.000 2.660 145 F HA 0.123 4.651 4.527 0.002 0.000 0.302 145 F C 0.770 176.583 175.800 0.023 0.000 1.103 145 F CA -1.237 56.839 58.000 0.127 0.000 1.340 145 F CB -0.772 38.292 39.000 0.107 0.000 1.048 145 F HN -0.081 nan 8.300 nan 0.000 0.551 146 Y N 2.024 122.310 120.300 -0.024 0.000 2.717 146 Y HA 0.032 4.583 4.550 0.001 0.000 0.330 146 Y C 0.967 176.631 175.900 -0.393 0.000 1.217 146 Y CA 0.199 58.182 58.100 -0.195 0.000 1.506 146 Y CB 0.549 38.758 38.460 -0.418 0.000 1.268 146 Y HN 0.088 nan 8.280 nan 0.000 0.561 147 K N 3.653 123.447 120.400 -1.011 0.000 2.412 147 K HA 0.155 4.476 4.320 0.002 0.000 0.201 147 K C -0.609 175.384 176.600 -1.011 0.000 1.275 147 K CA 0.476 56.270 56.287 -0.823 0.000 0.910 147 K CB 0.602 32.864 32.500 -0.396 0.000 1.346 147 K HN 0.811 nan 8.250 nan 0.000 0.490 148 E N -0.677 118.920 120.200 -1.005 0.000 2.437 148 E HA 0.488 4.839 4.350 0.002 0.000 0.280 148 E C -0.286 176.170 176.600 -0.240 0.000 1.044 148 E CA -0.818 55.251 56.400 -0.552 0.000 0.826 148 E CB 1.622 31.151 29.700 -0.284 0.000 1.358 148 E HN 0.127 nan 8.360 nan 0.000 0.459 149 G N 0.351 109.126 108.800 -0.042 0.000 2.681 149 G HA2 -0.169 3.792 3.960 0.002 0.000 0.220 149 G HA3 -0.169 3.792 3.960 0.002 0.000 0.220 149 G C -0.661 174.362 174.900 0.206 0.000 1.353 149 G CA -0.340 44.791 45.100 0.052 0.000 0.872 149 G HN 0.600 nan 8.290 nan 0.000 0.557 150 I N 0.794 121.472 120.570 0.179 0.000 2.304 150 I HA 0.300 4.471 4.170 0.002 0.000 0.291 150 I C 0.235 176.554 176.117 0.336 0.000 1.018 150 I CA -0.572 60.864 61.300 0.227 0.000 1.260 150 I CB 1.164 39.269 38.000 0.174 0.000 1.390 150 I HN 0.532 nan 8.210 nan 0.000 0.475 151 Y N 8.178 128.636 120.300 0.262 0.000 2.465 151 Y HA 0.281 4.832 4.550 0.001 0.000 0.331 151 Y C -1.126 175.016 175.900 0.403 0.000 1.102 151 Y CA -0.101 58.178 58.100 0.297 0.000 1.358 151 Y CB 0.434 38.959 38.460 0.108 0.000 1.213 151 Y HN 0.425 nan 8.280 nan 0.000 0.525 152 F N 5.649 125.298 119.950 -0.501 0.000 2.588 152 F HA 0.454 4.983 4.527 0.002 0.000 0.318 152 F C -1.373 174.149 175.800 -0.463 0.000 1.155 152 F CA -0.531 57.220 58.000 -0.416 0.000 0.967 152 F CB 1.430 40.242 39.000 -0.313 0.000 1.236 152 F HN 0.386 nan 8.300 nan 0.000 0.455 153 S N 3.446 118.685 115.700 -0.768 0.000 2.519 153 S HA 0.375 4.847 4.470 0.002 0.000 0.309 153 S C 0.421 174.632 174.600 -0.648 0.000 1.100 153 S CA -0.387 57.480 58.200 -0.555 0.000 1.059 153 S CB 1.636 64.626 63.200 -0.350 0.000 1.008 153 S HN 0.711 nan 8.310 nan 0.000 0.478 154 S N 3.112 118.585 115.700 -0.377 0.000 2.442 154 S HA -0.053 4.418 4.470 0.002 0.000 0.236 154 S C 0.635 175.143 174.600 -0.153 0.000 1.007 154 S CA 0.955 59.044 58.200 -0.186 0.000 0.965 154 S CB -0.155 63.058 63.200 0.022 0.000 0.773 154 S HN 0.764 nan 8.310 nan 0.000 0.504 155 D N 0.112 120.374 120.400 -0.230 0.000 2.340 155 D HA 0.179 4.820 4.640 0.002 0.000 0.217 155 D C -0.054 176.035 176.300 -0.352 0.000 1.081 155 D CA -0.053 53.821 54.000 -0.209 0.000 0.842 155 D CB -0.097 40.626 40.800 -0.129 0.000 0.934 155 D HN 0.230 nan 8.370 nan 0.000 0.511 156 c N 1.083 119.433 118.600 -0.417 0.000 2.632 156 c HA 0.300 4.871 4.570 0.002 0.000 0.415 156 c C 0.968 174.963 174.090 -0.160 0.000 1.332 156 c CA -0.209 55.896 56.329 -0.374 0.000 1.874 156 c CB -0.223 41.938 42.510 -0.582 0.000 2.596 156 c HN 0.141 nan 8.230 nan 0.000 0.590 157 S N 2.951 118.630 115.700 -0.036 0.000 2.554 157 S HA 0.283 4.755 4.470 0.002 0.000 0.278 157 S C 0.834 175.404 174.600 -0.050 0.000 1.242 157 S CA -0.421 57.770 58.200 -0.015 0.000 1.051 157 S CB 1.104 64.320 63.200 0.026 0.000 0.986 157 S HN 0.859 nan 8.310 nan 0.000 0.502 158 S N 2.421 118.104 115.700 -0.029 0.000 2.535 158 S HA 0.041 4.512 4.470 0.002 0.000 0.214 158 S C 1.623 176.211 174.600 -0.020 0.000 0.980 158 S CA 0.334 58.519 58.200 -0.025 0.000 0.907 158 S CB 0.214 63.416 63.200 0.004 0.000 0.790 158 S HN 0.822 nan 8.310 nan 0.000 0.510 159 S N 1.296 116.988 115.700 -0.015 0.000 2.502 159 S HA 0.082 4.553 4.470 0.002 0.000 0.228 159 S C 0.942 175.529 174.600 -0.022 0.000 1.061 159 S CA -0.084 58.108 58.200 -0.014 0.000 0.935 159 S CB -0.228 62.970 63.200 -0.005 0.000 0.809 159 S HN 0.338 nan 8.310 nan 0.000 0.510 160 S N 2.858 118.546 115.700 -0.020 0.000 2.543 160 S HA 0.617 5.088 4.470 0.002 0.000 0.299 160 S C -0.305 174.273 174.600 -0.037 0.000 1.125 160 S CA -0.892 57.293 58.200 -0.025 0.000 1.098 160 S CB -0.200 62.990 63.200 -0.017 0.000 1.063 160 S HN 0.409 nan 8.310 nan 0.000 0.493 161 L N 3.331 124.525 121.223 -0.048 0.000 2.357 161 L HA 0.514 4.855 4.340 0.002 0.000 0.273 161 L C 0.557 177.395 176.870 -0.053 0.000 1.080 161 L CA -0.672 54.131 54.840 -0.062 0.000 0.803 161 L CB 0.705 42.720 42.059 -0.074 0.000 1.174 161 L HN 0.845 nan 8.230 nan 0.000 0.443 162 N N -0.653 118.019 118.700 -0.045 0.000 2.110 162 N HA 0.103 4.844 4.740 0.002 0.000 0.230 162 N C -0.498 175.050 175.510 0.063 0.000 1.353 162 N CA -0.509 52.534 53.050 -0.011 0.000 0.807 162 N CB 0.266 38.738 38.487 -0.024 0.000 1.244 162 N HN 0.640 nan 8.380 nan 0.000 0.504 163 H N 0.317 119.317 119.070 -0.117 0.000 3.154 163 H HA 0.689 5.247 4.556 0.003 0.000 0.330 163 H C -1.489 173.741 175.328 -0.162 0.000 1.033 163 H CA -0.671 55.297 56.048 -0.133 0.000 1.393 163 H CB 1.201 30.849 29.762 -0.189 0.000 1.951 163 H HN 0.315 nan 8.280 nan 0.000 0.466 164 A N 5.465 127.967 122.820 -0.529 0.000 2.354 164 A HA 0.734 5.055 4.320 0.002 0.000 0.269 164 A C -0.431 176.821 177.584 -0.553 0.000 1.109 164 A CA -0.227 51.564 52.037 -0.409 0.000 0.800 164 A CB 0.327 19.179 19.000 -0.247 0.000 1.045 164 A HN 0.737 nan 8.150 nan 0.000 0.489 165 M N 0.259 119.665 119.600 -0.323 0.000 3.079 165 M HA 0.528 5.009 4.480 0.002 0.000 0.277 165 M C -1.723 174.505 176.300 -0.122 0.000 1.317 165 M CA -0.624 54.523 55.300 -0.256 0.000 0.793 165 M CB 1.867 34.341 32.600 -0.211 0.000 1.690 165 M HN 0.503 nan 8.290 nan 0.000 0.451 166 L N 1.006 122.194 121.223 -0.059 0.000 2.404 166 L HA 0.569 4.910 4.340 0.002 0.000 0.272 166 L C -1.457 175.467 176.870 0.091 0.000 0.980 166 L CA -0.486 54.367 54.840 0.021 0.000 0.836 166 L CB 1.884 43.968 42.059 0.041 0.000 1.238 166 L HN 0.424 nan 8.230 nan 0.000 0.408 167 V N 5.966 125.938 119.914 0.097 0.000 2.427 167 V HA 0.139 4.260 4.120 0.002 0.000 0.268 167 V C 0.992 177.245 176.094 0.265 0.000 1.046 167 V CA 0.266 62.675 62.300 0.182 0.000 0.970 167 V CB 1.183 33.067 31.823 0.101 0.000 1.001 167 V HN 0.684 nan 8.190 nan 0.000 0.476 168 V N 2.174 122.290 119.914 0.337 0.000 3.578 168 V HA 0.801 4.922 4.120 0.002 0.000 0.290 168 V C 0.678 177.002 176.094 0.383 0.000 1.376 168 V CA 0.819 63.349 62.300 0.384 0.000 1.083 168 V CB -0.178 31.861 31.823 0.360 0.000 0.911 168 V HN 0.997 nan 8.190 nan 0.000 0.433 169 G N -0.070 108.940 108.800 0.350 0.000 2.325 169 G HA2 0.517 4.478 3.960 0.002 0.000 0.295 169 G HA3 0.517 4.478 3.960 0.002 0.000 0.295 169 G C -1.545 173.549 174.900 0.323 0.000 1.274 169 G CA -0.087 45.111 45.100 0.165 0.000 0.857 169 G HN 1.062 nan 8.290 nan 0.000 0.499 170 Y N -2.484 117.850 120.300 0.057 0.000 2.713 170 Y HA 0.881 5.432 4.550 0.002 0.000 0.335 170 Y C 0.199 175.859 175.900 -0.400 0.000 1.222 170 Y CA -0.591 57.414 58.100 -0.159 0.000 1.061 170 Y CB 1.079 39.379 38.460 -0.266 0.000 1.314 170 Y HN 1.883 nan 8.280 nan 0.000 0.453 171 G N 0.245 108.668 108.800 -0.629 0.000 2.494 171 G HA2 0.581 4.542 3.960 0.002 0.000 0.308 171 G HA3 0.581 4.542 3.960 0.002 0.000 0.308 171 G C -2.176 172.373 174.900 -0.584 0.000 1.263 171 G CA -0.357 44.380 45.100 -0.604 0.000 0.840 171 G HN 1.306 nan 8.290 nan 0.000 0.479 172 F N -0.838 118.889 119.950 -0.372 0.000 2.668 172 F HA 0.818 5.346 4.527 0.002 0.000 0.309 172 F C -0.545 175.336 175.800 0.134 0.000 1.117 172 F CA -1.687 56.260 58.000 -0.088 0.000 0.951 172 F CB 0.875 39.821 39.000 -0.089 0.000 1.323 172 F HN 0.690 nan 8.300 nan 0.000 0.451 173 I N -0.323 120.359 120.570 0.187 0.000 2.924 173 I HA 0.727 4.898 4.170 0.002 0.000 0.316 173 I C 0.163 176.345 176.117 0.109 0.000 1.014 173 I CA -0.932 60.404 61.300 0.061 0.000 1.106 173 I CB 1.516 39.572 38.000 0.092 0.000 1.311 173 I HN 0.635 nan 8.210 nan 0.000 0.502 181 K N 1.109 121.544 120.400 0.060 0.000 2.156 181 K HA 0.658 4.979 4.320 0.002 0.000 0.250 181 K C -1.071 175.545 176.600 0.028 0.000 0.955 181 K CA -0.769 55.507 56.287 -0.018 0.000 0.855 181 K CB 1.199 33.603 32.500 -0.160 0.000 1.101 181 K HN 0.196 nan 8.250 nan 0.000 0.434 182 Y N -2.190 118.065 120.300 -0.074 0.000 2.597 182 Y HA 0.522 5.073 4.550 0.003 0.000 0.340 182 Y C -1.669 174.163 175.900 -0.114 0.000 1.097 182 Y CA -1.643 56.431 58.100 -0.043 0.000 1.037 182 Y CB 0.628 39.144 38.460 0.094 0.000 1.305 182 Y HN 0.522 nan 8.280 nan 0.000 0.463 183 W N 3.049 124.581 121.300 0.386 0.000 2.376 183 W HA 0.578 5.239 4.660 0.001 0.000 0.322 183 W C -0.910 175.882 176.519 0.454 0.000 1.160 183 W CA -0.776 56.777 57.345 0.347 0.000 1.218 183 W CB 1.540 31.158 29.460 0.263 0.000 1.205 183 W HN 0.504 nan 8.180 nan 0.000 0.559 184 L N 4.892 126.503 121.223 0.647 0.000 2.257 184 L HA 0.589 4.930 4.340 0.002 0.000 0.290 184 L C -0.748 176.393 176.870 0.452 0.000 1.044 184 L CA -0.515 54.623 54.840 0.498 0.000 0.810 184 L CB 0.451 42.737 42.059 0.378 0.000 1.193 184 L HN 0.208 nan 8.230 nan 0.000 0.425 185 V N 5.007 125.176 119.914 0.425 0.000 2.531 185 V HA 0.430 4.551 4.120 0.002 0.000 0.301 185 V C -0.141 176.124 176.094 0.285 0.000 1.034 185 V CA -0.992 61.502 62.300 0.325 0.000 0.865 185 V CB 1.578 33.546 31.823 0.242 0.000 0.995 185 V HN 0.660 nan 8.190 nan 0.000 0.424 186 K N 3.552 124.031 120.400 0.131 0.000 2.258 186 K HA 0.339 4.660 4.320 0.002 0.000 0.284 186 K C -0.284 176.166 176.600 -0.250 0.000 1.051 186 K CA -0.348 55.775 56.287 -0.274 0.000 0.923 186 K CB 0.745 33.144 32.500 -0.167 0.000 1.046 186 K HN 0.735 nan 8.250 nan 0.000 0.474 187 N N 0.452 118.949 118.700 -0.339 0.000 2.530 187 N HA 0.218 4.960 4.740 0.002 0.000 0.283 187 N C -0.737 174.516 175.510 -0.428 0.000 1.238 187 N CA -0.431 52.348 53.050 -0.451 0.000 0.971 187 N CB 1.399 39.448 38.487 -0.730 0.000 1.195 187 N HN 0.532 nan 8.380 nan 0.000 0.583 188 S N -0.434 114.942 115.700 -0.540 0.000 2.668 188 S HA 0.293 4.765 4.470 0.002 0.000 0.244 188 S C -0.573 173.866 174.600 -0.269 0.000 1.140 188 S CA -0.675 57.238 58.200 -0.477 0.000 1.134 188 S CB -0.508 62.251 63.200 -0.735 0.000 0.954 188 S HN 0.524 nan 8.310 nan 0.000 0.490 189 W N 2.090 123.176 121.300 -0.356 0.000 2.771 189 W HA 0.615 5.278 4.660 0.005 0.000 0.412 189 W C 1.051 177.484 176.519 -0.142 0.000 0.965 189 W CA -0.490 56.663 57.345 -0.321 0.000 2.045 189 W CB -0.238 28.894 29.460 -0.547 0.000 1.176 189 W HN 0.770 nan 8.180 nan 0.000 0.634 190 G N 0.857 109.704 108.800 0.077 0.000 2.746 190 G HA2 -0.291 3.670 3.960 0.002 0.000 0.685 190 G HA3 -0.291 3.670 3.960 0.002 0.000 0.685 190 G C 0.437 175.422 174.900 0.141 0.000 1.350 190 G CA -0.120 45.033 45.100 0.088 0.000 0.837 190 G HN 0.201 nan 8.290 nan 0.000 0.564 191 E N -0.403 119.869 120.200 0.120 0.000 2.427 191 E HA 0.028 4.379 4.350 0.002 0.000 0.196 191 E C 2.009 178.700 176.600 0.150 0.000 1.028 191 E CA 1.232 57.714 56.400 0.137 0.000 0.864 191 E CB 0.080 29.848 29.700 0.113 0.000 0.813 191 E HN 0.508 nan 8.360 nan 0.000 0.514 192 E N -0.248 120.043 120.200 0.152 0.000 2.158 192 E HA -0.058 4.293 4.350 0.002 0.000 0.191 192 E C -0.189 176.507 176.600 0.161 0.000 0.982 192 E CA 0.333 56.810 56.400 0.128 0.000 0.823 192 E CB -0.156 29.608 29.700 0.106 0.000 0.766 192 E HN 0.252 nan 8.360 nan 0.000 0.468 193 W N 1.588 122.923 121.300 0.059 0.000 2.181 193 W HA 0.331 4.990 4.660 -0.000 0.000 0.335 193 W C 1.290 177.856 176.519 0.078 0.000 1.310 193 W CA 1.361 58.752 57.345 0.076 0.000 1.226 193 W CB 0.240 29.790 29.460 0.151 0.000 1.155 193 W HN 0.330 nan 8.180 nan 0.000 0.565 194 G N 4.583 112.801 108.800 -0.971 0.000 2.582 194 G HA2 -0.339 3.622 3.960 0.002 0.000 0.288 194 G HA3 -0.339 3.622 3.960 0.002 0.000 0.288 194 G C -0.257 174.445 174.900 -0.330 0.000 1.247 194 G CA 0.529 45.079 45.100 -0.917 0.000 0.972 194 G HN 0.714 nan 8.290 nan 0.000 0.557 195 M N 2.071 121.617 119.600 -0.089 0.000 2.589 195 M HA 0.450 4.931 4.480 0.002 0.000 0.340 195 M C 1.255 177.645 176.300 0.151 0.000 1.308 195 M CA 0.835 56.141 55.300 0.011 0.000 1.332 195 M CB 0.514 33.145 32.600 0.053 0.000 1.219 195 M HN 2.090 nan 8.290 nan 0.000 0.467 196 G N 1.294 110.166 108.800 0.120 0.000 2.283 196 G HA2 -0.200 3.761 3.960 0.002 0.000 0.280 196 G HA3 -0.200 3.761 3.960 0.002 0.000 0.280 196 G C 0.774 175.859 174.900 0.309 0.000 1.029 196 G CA 0.542 45.761 45.100 0.198 0.000 0.840 196 G HN 1.195 nan 8.290 nan 0.000 0.505 197 G N -2.907 106.059 108.800 0.275 0.000 2.175 197 G HA2 -0.209 3.752 3.960 0.002 0.000 0.244 197 G HA3 -0.209 3.752 3.960 0.002 0.000 0.244 197 G C 0.227 175.213 174.900 0.143 0.000 0.982 197 G CA 0.679 45.928 45.100 0.249 0.000 0.641 197 G HN 1.276 nan 8.290 nan 0.000 0.527 198 Y N -1.245 119.206 120.300 0.251 0.000 2.528 198 Y HA 0.722 5.273 4.550 0.002 0.000 0.335 198 Y C 0.248 176.262 175.900 0.191 0.000 1.093 198 Y CA -0.763 57.474 58.100 0.229 0.000 1.134 198 Y CB 2.425 40.973 38.460 0.147 0.000 1.253 198 Y HN 0.329 nan 8.280 nan 0.000 0.478 199 V N 2.451 122.547 119.914 0.303 0.000 2.709 199 V HA 0.457 4.578 4.120 0.002 0.000 0.308 199 V C -1.382 174.765 176.094 0.088 0.000 1.062 199 V CA -1.142 61.134 62.300 -0.040 0.000 0.901 199 V CB 1.744 33.344 31.823 -0.372 0.000 1.003 199 V HN 0.717 nan 8.190 nan 0.000 0.425 200 K N 7.289 127.715 120.400 0.044 0.000 2.284 200 K HA 0.517 4.838 4.320 0.002 0.000 0.287 200 K C -0.598 176.133 176.600 0.219 0.000 1.081 200 K CA -0.297 56.061 56.287 0.117 0.000 0.910 200 K CB 0.887 33.272 32.500 -0.192 0.000 1.088 200 K HN 0.548 nan 8.250 nan 0.000 0.478 201 M N 2.173 122.014 119.600 0.402 0.000 2.300 201 M HA 0.268 4.749 4.480 0.002 0.000 0.348 201 M C 0.125 176.744 176.300 0.532 0.000 1.151 201 M CA -0.891 54.711 55.300 0.503 0.000 1.046 201 M CB 1.497 34.415 32.600 0.529 0.000 1.647 201 M HN 0.649 nan 8.290 nan 0.000 0.451 202 A N 3.652 126.773 122.820 0.502 0.000 2.580 202 A HA 0.065 4.386 4.320 0.002 0.000 0.244 202 A C 0.199 178.008 177.584 0.375 0.000 1.045 202 A CA 0.512 52.774 52.037 0.375 0.000 0.761 202 A CB -0.195 19.009 19.000 0.341 0.000 0.962 202 A HN 0.803 nan 8.150 nan 0.000 0.512 203 K N 2.237 122.716 120.400 0.131 0.000 2.207 203 K HA 0.383 4.704 4.320 0.002 0.000 0.255 203 K C -0.771 175.816 176.600 -0.021 0.000 0.941 203 K CA -0.504 55.732 56.287 -0.084 0.000 0.825 203 K CB 0.768 32.799 32.500 -0.782 0.000 1.119 203 K HN 0.682 nan 8.250 nan 0.000 0.430 204 D N 2.587 123.030 120.400 0.072 0.000 2.723 204 D HA -0.165 4.476 4.640 0.002 0.000 0.236 204 D C -0.836 175.502 176.300 0.063 0.000 1.138 204 D CA 0.901 54.933 54.000 0.053 0.000 0.676 204 D CB -0.580 40.191 40.800 -0.048 0.000 1.069 204 D HN 0.616 nan 8.370 nan 0.000 0.430 205 R N 0.122 120.702 120.500 0.134 0.000 2.835 205 R HA 0.291 4.632 4.340 0.002 0.000 0.290 205 R C 0.204 176.624 176.300 0.200 0.000 1.410 205 R CA -0.649 55.525 56.100 0.123 0.000 1.590 205 R CB 0.620 30.971 30.300 0.084 0.000 1.288 205 R HN 0.059 nan 8.270 nan 0.000 0.637 206 R N 1.138 121.733 120.500 0.159 0.000 3.332 206 R HA -0.231 4.110 4.340 0.002 0.000 0.263 206 R C -0.405 176.007 176.300 0.187 0.000 1.053 206 R CA 0.562 56.755 56.100 0.155 0.000 0.705 206 R CB -1.657 28.730 30.300 0.145 0.000 1.166 206 R HN 0.695 nan 8.270 nan 0.000 0.427 207 N N 0.520 119.345 118.700 0.208 0.000 2.696 207 N HA -0.229 4.512 4.740 0.002 0.000 0.256 207 N C -0.497 175.139 175.510 0.209 0.000 1.031 207 N CA 1.357 54.526 53.050 0.197 0.000 0.730 207 N CB -0.642 37.915 38.487 0.117 0.000 0.894 207 N HN 0.548 nan 8.380 nan 0.000 0.544 208 H N 0.784 119.963 119.070 0.182 0.000 3.004 208 H HA 0.195 4.752 4.556 0.001 0.000 0.316 208 H C 1.185 176.576 175.328 0.104 0.000 1.014 208 H CA 1.204 57.341 56.048 0.148 0.000 1.454 208 H CB 0.088 29.992 29.762 0.237 0.000 1.472 208 H HN 0.462 nan 8.280 nan 0.000 0.571 209 c N 3.065 121.417 118.600 -0.414 0.000 4.320 209 c HA -0.169 4.402 4.570 0.002 0.000 0.281 209 c C 1.673 175.684 174.090 -0.131 0.000 1.432 209 c CA 1.186 57.337 56.329 -0.295 0.000 1.884 209 c CB -2.286 40.056 42.510 -0.280 0.000 1.378 209 c HN 1.437 nan 8.230 nan 0.000 0.771 210 G N -0.598 108.162 108.800 -0.068 0.000 2.147 210 G HA2 -0.313 3.648 3.960 0.002 0.000 0.244 210 G HA3 -0.313 3.648 3.960 0.002 0.000 0.244 210 G C 0.505 175.364 174.900 -0.068 0.000 1.005 210 G CA 0.523 45.593 45.100 -0.050 0.000 0.713 210 G HN 1.085 nan 8.290 nan 0.000 0.515 211 I N 0.499 121.028 120.570 -0.068 0.000 2.248 211 I HA 0.012 4.184 4.170 0.002 0.000 0.248 211 I C 2.508 178.498 176.117 -0.211 0.000 1.107 211 I CA 2.912 64.118 61.300 -0.158 0.000 1.373 211 I CB 0.001 37.878 38.000 -0.205 0.000 1.055 211 I HN 0.568 nan 8.210 nan 0.000 0.418 212 A N -1.595 121.144 122.820 -0.136 0.000 2.308 212 A HA 0.195 4.516 4.320 0.002 0.000 0.217 212 A C 2.088 179.637 177.584 -0.060 0.000 1.216 212 A CA 0.636 52.603 52.037 -0.116 0.000 0.864 212 A CB -0.364 18.609 19.000 -0.045 0.000 0.902 212 A HN 0.374 nan 8.150 nan 0.000 0.499 213 S N -0.420 115.246 115.700 -0.057 0.000 2.501 213 S HA 0.339 4.810 4.470 0.002 0.000 0.220 213 S C 1.019 175.593 174.600 -0.043 0.000 0.997 213 S CA 0.704 58.882 58.200 -0.038 0.000 0.919 213 S CB 0.288 63.467 63.200 -0.035 0.000 0.778 213 S HN 0.823 nan 8.310 nan 0.000 0.523 214 A N 0.975 123.760 122.820 -0.059 0.000 3.292 214 A HA 0.737 5.058 4.320 0.002 0.000 0.231 214 A C -0.037 177.517 177.584 -0.050 0.000 0.952 214 A CA -0.396 51.605 52.037 -0.060 0.000 1.044 214 A CB 0.032 18.981 19.000 -0.085 0.000 1.236 214 A HN 0.300 nan 8.150 nan 0.000 0.525 215 A N 0.924 123.729 122.820 -0.025 0.000 2.301 215 A HA 0.874 5.195 4.320 0.002 0.000 0.312 215 A C 0.376 178.003 177.584 0.072 0.000 1.182 215 A CA 0.318 52.359 52.037 0.006 0.000 0.826 215 A CB 0.495 19.484 19.000 -0.018 0.000 1.134 215 A HN 1.724 nan 8.150 nan 0.000 0.501 216 S N 0.514 116.296 115.700 0.136 0.000 2.615 216 S HA 0.821 5.293 4.470 0.002 0.000 0.269 216 S C -1.019 173.760 174.600 0.298 0.000 1.161 216 S CA -0.565 57.747 58.200 0.186 0.000 0.817 216 S CB 0.948 64.264 63.200 0.194 0.000 1.131 216 S HN 1.765 nan 8.310 nan 0.000 0.467 217 Y N -2.023 118.330 120.300 0.089 0.000 2.597 217 Y HA 0.889 5.440 4.550 0.002 0.000 0.340 217 Y C -3.380 172.296 175.900 -0.373 0.000 1.097 217 Y CA -2.572 55.456 58.100 -0.119 0.000 1.037 217 Y CB 0.976 39.389 38.460 -0.079 0.000 1.305 217 Y HN 0.583 nan 8.280 nan 0.000 0.463 218 P HA 0.218 nan 4.420 nan 0.000 0.282 218 P C -0.663 176.557 177.300 -0.134 0.000 1.249 218 P CA -0.230 62.501 63.100 -0.615 0.000 0.806 218 P CB 1.712 32.913 31.700 -0.832 0.000 0.984 219 T N -0.529 113.968 114.554 -0.095 0.000 2.795 219 T HA 0.570 4.922 4.350 0.002 0.000 0.282 219 T C 0.407 175.094 174.700 -0.022 0.000 0.980 219 T CA -0.599 61.495 62.100 -0.011 0.000 1.012 219 T CB 0.708 69.559 68.868 -0.028 0.000 0.936 219 T HN 0.389 nan 8.240 nan 0.000 0.457 220 V N 0.000 119.909 119.914 -0.008 0.000 2.409 220 V HA 0.000 4.121 4.120 0.002 0.000 0.244 220 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 220 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556