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 1cf8_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYSIT SGYANWIRQF PGNKLEWMGY DATA SEQUENCE IRYSGDTRYN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAIGYGNSX DATA SEQUENCE DYWGQGTLVT VSAAKTTPPS VYPLAPGCGD TTGSSVTLGc LVKGYFPESV DATA SEQUENCE TVTWNSGSLS SSVHAFPALL QSDLYTMSSS VTVPSSTWPS QTVTcSVAHP DATA SEQUENCE ASSTTVDKKL EPKDC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.215 176.300 -0.142 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 2 V N 0.789 120.586 119.914 -0.194 0.000 4.955 2 V HA -0.213 3.918 4.120 0.018 0.000 0.387 2 V C -0.176 175.737 176.094 -0.303 0.000 0.686 2 V CA 1.534 63.608 62.300 -0.376 0.000 1.517 2 V CB -1.790 29.489 31.823 -0.907 0.000 1.817 2 V HN 0.787 nan 8.190 nan 0.000 0.470 3 Q N 3.794 123.511 119.800 -0.137 0.000 2.375 3 Q HA 0.806 5.157 4.340 0.018 0.000 0.271 3 Q C -1.350 174.635 176.000 -0.025 0.000 1.074 3 Q CA -1.072 54.701 55.803 -0.049 0.000 0.808 3 Q CB 2.046 30.776 28.738 -0.014 0.000 1.327 3 Q HN 0.633 nan 8.270 nan 0.000 0.441 4 L N 2.680 123.910 121.223 0.012 0.000 2.365 4 L HA 0.549 4.900 4.340 0.018 0.000 0.273 4 L C -0.893 175.993 176.870 0.026 0.000 1.000 4 L CA -0.356 54.487 54.840 0.005 0.000 0.819 4 L CB 2.100 44.160 42.059 0.002 0.000 1.284 4 L HN 0.652 nan 8.230 nan 0.000 0.418 5 Q N 1.650 121.451 119.800 0.000 0.000 2.275 5 Q HA 0.490 4.841 4.340 0.018 0.000 0.266 5 Q C -1.258 174.756 176.000 0.022 0.000 1.002 5 Q CA -0.637 55.181 55.803 0.026 0.000 0.761 5 Q CB 1.760 30.514 28.738 0.025 0.000 1.255 5 Q HN 0.574 nan 8.270 nan 0.000 0.446 6 E N 1.053 121.294 120.200 0.068 0.000 2.374 6 E HA 0.560 4.922 4.350 0.018 0.000 0.260 6 E C -0.926 175.722 176.600 0.080 0.000 1.101 6 E CA 0.003 56.478 56.400 0.125 0.000 0.907 6 E CB 1.408 31.231 29.700 0.204 0.000 1.014 6 E HN 0.590 nan 8.360 nan 0.000 0.427 7 S N -0.417 115.330 115.700 0.079 0.000 2.565 7 S HA 0.849 5.330 4.470 0.018 0.000 0.274 7 S C -0.306 174.295 174.600 0.002 0.000 1.144 7 S CA -0.422 57.797 58.200 0.031 0.000 0.849 7 S CB 1.599 64.819 63.200 0.033 0.000 1.103 7 S HN 0.977 nan 8.310 nan 0.000 0.455 8 G N 0.794 109.576 108.800 -0.030 0.000 2.361 8 G HA2 0.451 4.422 3.960 0.018 0.000 0.305 8 G HA3 0.451 4.422 3.960 0.018 0.000 0.305 8 G C -3.510 171.344 174.900 -0.076 0.000 1.367 8 G CA -0.776 44.286 45.100 -0.062 0.000 0.951 8 G HN 0.778 nan 8.290 nan 0.000 0.615 9 P HA 0.384 nan 4.420 nan 0.000 0.268 9 P C 0.848 178.094 177.300 -0.092 0.000 1.204 9 P CA 0.658 63.709 63.100 -0.082 0.000 0.768 9 P CB 1.004 32.656 31.700 -0.079 0.000 0.842 10 G N 2.395 111.147 108.800 -0.080 0.000 3.371 10 G HA2 0.283 4.254 3.960 0.018 0.000 0.248 10 G HA3 0.283 4.254 3.960 0.018 0.000 0.248 10 G C -0.265 174.596 174.900 -0.064 0.000 1.161 10 G CA 0.064 45.118 45.100 -0.076 0.000 0.796 10 G HN 0.469 nan 8.290 nan 0.000 0.539 11 L N 1.246 122.438 121.223 -0.052 0.000 2.676 11 L HA 0.395 4.746 4.340 0.018 0.000 0.262 11 L C -1.444 175.424 176.870 -0.003 0.000 0.965 11 L CA -0.325 54.506 54.840 -0.015 0.000 0.920 11 L CB 1.798 43.848 42.059 -0.015 0.000 1.260 11 L HN -0.126 nan 8.230 nan 0.000 0.422 12 V N 3.172 123.089 119.914 0.005 0.000 2.628 12 V HA 0.499 4.630 4.120 0.018 0.000 0.306 12 V C 0.058 176.168 176.094 0.026 0.000 1.045 12 V CA -1.040 61.256 62.300 -0.006 0.000 0.905 12 V CB 2.206 34.002 31.823 -0.046 0.000 0.997 12 V HN 0.618 nan 8.190 nan 0.000 0.436 13 K N 3.294 123.705 120.400 0.019 0.000 2.185 13 K HA 0.421 4.752 4.320 0.018 0.000 0.271 13 K C -2.575 174.032 176.600 0.013 0.000 1.013 13 K CA -1.499 54.804 56.287 0.027 0.000 0.943 13 K CB 0.705 33.215 32.500 0.018 0.000 0.998 13 K HN 0.408 nan 8.250 nan 0.000 0.468 14 P HA -0.076 nan 4.420 nan 0.000 0.269 14 P C -0.302 176.997 177.300 -0.002 0.000 1.211 14 P CA 0.555 63.661 63.100 0.009 0.000 0.781 14 P CB 0.518 32.224 31.700 0.009 0.000 0.877 15 S N -2.142 113.555 115.700 -0.006 0.000 2.929 15 S HA -0.200 4.281 4.470 0.018 0.000 0.271 15 S C 0.347 174.935 174.600 -0.020 0.000 1.295 15 S CA 1.062 59.254 58.200 -0.012 0.000 1.277 15 S CB -1.547 61.646 63.200 -0.011 0.000 1.557 15 S HN 0.636 nan 8.310 nan 0.000 0.666 16 Q N 0.144 119.930 119.800 -0.024 0.000 2.286 16 Q HA 0.657 5.008 4.340 0.018 0.000 0.250 16 Q C -0.443 175.526 176.000 -0.052 0.000 1.021 16 Q CA -0.545 55.236 55.803 -0.036 0.000 0.930 16 Q CB 1.321 30.038 28.738 -0.035 0.000 1.266 16 Q HN 0.284 nan 8.270 nan 0.000 0.491 17 S N 1.133 116.791 115.700 -0.068 0.000 2.489 17 S HA 0.472 4.953 4.470 0.018 0.000 0.291 17 S C -0.966 173.560 174.600 -0.123 0.000 1.151 17 S CA -0.743 57.400 58.200 -0.095 0.000 1.082 17 S CB 0.605 63.748 63.200 -0.095 0.000 1.019 17 S HN 0.391 nan 8.310 nan 0.000 0.492 18 L N 0.904 122.025 121.223 -0.169 0.000 2.307 18 L HA 0.824 5.175 4.340 0.018 0.000 0.284 18 L C -0.314 176.390 176.870 -0.278 0.000 1.023 18 L CA -0.231 54.473 54.840 -0.227 0.000 0.810 18 L CB 1.279 43.161 42.059 -0.294 0.000 1.231 18 L HN 0.384 nan 8.230 nan 0.000 0.423 19 S N 4.712 120.263 115.700 -0.249 0.000 2.473 19 S HA 0.855 5.336 4.470 0.018 0.000 0.307 19 S C -0.515 173.928 174.600 -0.261 0.000 1.094 19 S CA -0.512 57.541 58.200 -0.246 0.000 1.070 19 S CB 1.084 64.182 63.200 -0.170 0.000 1.019 19 S HN 0.652 nan 8.310 nan 0.000 0.480 20 L N 2.080 123.108 121.223 -0.326 0.000 2.388 20 L HA 0.639 4.991 4.340 0.018 0.000 0.264 20 L C -0.437 176.424 176.870 -0.016 0.000 0.998 20 L CA -0.640 54.033 54.840 -0.279 0.000 0.817 20 L CB 2.618 44.319 42.059 -0.596 0.000 1.338 20 L HN 0.501 nan 8.230 nan 0.000 0.414 21 T N 0.214 114.873 114.554 0.175 0.000 2.863 21 T HA 0.308 4.669 4.350 0.018 0.000 0.285 21 T C -1.152 173.654 174.700 0.176 0.000 1.009 21 T CA -0.377 61.891 62.100 0.279 0.000 0.989 21 T CB 1.764 70.811 68.868 0.298 0.000 1.004 21 T HN 0.609 nan 8.240 nan 0.000 0.455 22 c N 3.756 122.260 118.600 -0.160 0.000 2.321 22 c HA 0.613 5.194 4.570 0.018 0.000 0.323 22 c C 0.275 174.169 174.090 -0.327 0.000 1.191 22 c CA -0.321 55.743 56.329 -0.442 0.000 1.455 22 c CB -1.049 40.640 42.510 -1.369 0.000 2.083 22 c HN 0.916 nan 8.230 nan 0.000 0.442 23 T N 5.784 120.262 114.554 -0.127 0.000 2.728 23 T HA 0.405 4.766 4.350 0.018 0.000 0.296 23 T C -0.017 174.668 174.700 -0.026 0.000 0.940 23 T CA -0.097 61.972 62.100 -0.052 0.000 1.013 23 T CB 0.739 69.603 68.868 -0.007 0.000 0.912 23 T HN 0.583 nan 8.240 nan 0.000 0.484 24 V N 4.835 124.755 119.914 0.009 0.000 2.427 24 V HA 0.683 4.814 4.120 0.018 0.000 0.286 24 V C 0.544 176.652 176.094 0.024 0.000 1.034 24 V CA -0.805 61.511 62.300 0.027 0.000 0.893 24 V CB 1.523 33.394 31.823 0.079 0.000 0.982 24 V HN 1.064 nan 8.190 nan 0.000 0.452 25 T N -0.035 114.525 114.554 0.010 0.000 2.900 25 T HA 0.689 5.050 4.350 0.018 0.000 0.295 25 T C 0.582 175.284 174.700 0.004 0.000 1.044 25 T CA 0.002 62.107 62.100 0.010 0.000 0.995 25 T CB 1.742 70.612 68.868 0.004 0.000 1.072 25 T HN 1.736 nan 8.240 nan 0.000 0.473 26 G N 0.231 109.040 108.800 0.016 0.000 2.157 26 G HA2 -0.172 3.800 3.960 0.018 0.000 0.248 26 G HA3 -0.172 3.800 3.960 0.018 0.000 0.248 26 G C -0.281 174.677 174.900 0.097 0.000 0.979 26 G CA 0.316 45.428 45.100 0.021 0.000 0.650 26 G HN 1.404 nan 8.290 nan 0.000 0.529 27 Y N 0.275 120.538 120.300 -0.062 0.000 2.337 27 Y HA 0.470 5.031 4.550 0.018 0.000 0.318 27 Y C -0.136 175.750 175.900 -0.023 0.000 1.258 27 Y CA -0.343 57.730 58.100 -0.045 0.000 1.132 27 Y CB 0.902 39.319 38.460 -0.071 0.000 1.307 27 Y HN 0.232 nan 8.280 nan 0.000 0.428 28 S N 5.995 121.526 115.700 -0.280 0.000 2.533 28 S HA 0.183 4.664 4.470 0.018 0.000 0.282 28 S C 1.415 176.040 174.600 0.041 0.000 1.304 28 S CA -0.178 57.950 58.200 -0.120 0.000 1.063 28 S CB 0.154 63.247 63.200 -0.178 0.000 0.881 28 S HN 0.653 nan 8.310 nan 0.000 0.493 29 I N 0.731 121.357 120.570 0.095 0.000 3.456 29 I HA -0.006 4.176 4.170 0.018 0.000 0.291 29 I C 1.242 177.433 176.117 0.124 0.000 1.307 29 I CA 0.599 61.973 61.300 0.124 0.000 1.333 29 I CB -0.953 37.078 38.000 0.052 0.000 1.032 29 I HN 0.634 nan 8.210 nan 0.000 0.506 30 T N -4.720 109.889 114.554 0.092 0.000 2.959 30 T HA 0.209 4.570 4.350 0.018 0.000 0.254 30 T C 1.638 176.389 174.700 0.085 0.000 1.003 30 T CA 0.348 62.519 62.100 0.119 0.000 0.950 30 T CB 0.162 69.067 68.868 0.062 0.000 1.090 30 T HN 0.240 nan 8.240 nan 0.000 0.503 31 S N 1.232 116.900 115.700 -0.053 0.000 2.370 31 S HA 0.381 4.862 4.470 0.018 0.000 0.226 31 S C 1.308 175.809 174.600 -0.164 0.000 1.033 31 S CA 1.261 59.346 58.200 -0.192 0.000 1.011 31 S CB -0.466 62.368 63.200 -0.609 0.000 0.852 31 S HN 1.024 nan 8.310 nan 0.000 0.457 32 G N -1.855 106.940 108.800 -0.009 0.000 2.428 32 G HA2 0.468 4.439 3.960 0.018 0.000 0.305 32 G HA3 0.468 4.439 3.960 0.018 0.000 0.305 32 G C -1.739 173.160 174.900 -0.002 0.000 1.260 32 G CA -0.638 44.209 45.100 -0.422 0.000 0.853 32 G HN 0.063 nan 8.290 nan 0.000 0.480 33 Y N -1.905 118.294 120.300 -0.169 0.000 2.508 33 Y HA 0.123 4.684 4.550 0.019 0.000 0.021 33 Y C 0.974 176.880 175.900 0.011 0.000 1.704 33 Y CA 0.737 58.795 58.100 -0.070 0.000 1.418 33 Y CB -1.168 37.214 38.460 -0.131 0.000 2.063 33 Y HN 1.695 nan 8.280 nan 0.000 0.254 34 A N 1.303 124.180 122.820 0.096 0.000 3.322 34 A HA 0.913 5.245 4.320 0.018 0.000 0.201 34 A C -0.212 177.277 177.584 -0.159 0.000 1.668 34 A CA 0.068 52.004 52.037 -0.168 0.000 0.861 34 A CB 1.075 19.783 19.000 -0.487 0.000 1.769 34 A HN 0.755 nan 8.150 nan 0.000 0.578 35 N N -2.843 115.809 118.700 -0.080 0.000 3.452 35 N HA 0.147 4.899 4.740 0.018 0.000 0.231 35 N C -2.315 173.201 175.510 0.010 0.000 1.264 35 N CA -0.158 52.952 53.050 0.100 0.000 0.928 35 N CB 0.866 39.475 38.487 0.205 0.000 1.547 35 N HN 0.665 nan 8.380 nan 0.000 0.509 36 W N 1.831 123.188 121.300 0.095 0.000 2.475 36 W HA 0.645 5.316 4.660 0.018 0.000 0.320 36 W C -0.414 176.067 176.519 -0.063 0.000 1.022 36 W CA -0.446 56.943 57.345 0.073 0.000 1.240 36 W CB 1.057 30.567 29.460 0.082 0.000 1.328 36 W HN 0.262 nan 8.180 nan 0.000 0.439 37 I N 4.724 125.460 120.570 0.277 0.000 2.498 37 I HA 0.506 4.687 4.170 0.018 0.000 0.290 37 I C -0.173 176.065 176.117 0.202 0.000 1.032 37 I CA -1.277 60.126 61.300 0.172 0.000 1.073 37 I CB 1.760 39.835 38.000 0.125 0.000 1.251 37 I HN 0.358 nan 8.210 nan 0.000 0.426 38 R N 4.490 124.951 120.500 -0.064 0.000 2.711 38 R HA 0.660 5.011 4.340 0.018 0.000 0.284 38 R C -1.087 174.973 176.300 -0.401 0.000 0.968 38 R CA -0.919 54.931 56.100 -0.416 0.000 0.924 38 R CB 2.001 31.659 30.300 -1.069 0.000 1.162 38 R HN 0.589 nan 8.270 nan 0.000 0.465 39 Q N 2.807 122.399 119.800 -0.347 0.000 2.341 39 Q HA 0.324 4.675 4.340 0.018 0.000 0.268 39 Q C -1.464 174.359 176.000 -0.295 0.000 1.013 39 Q CA -0.673 55.009 55.803 -0.201 0.000 0.798 39 Q CB 1.030 29.846 28.738 0.130 0.000 1.253 39 Q HN 0.580 nan 8.270 nan 0.000 0.457 40 F N 3.580 123.535 119.950 0.009 0.000 2.375 40 F HA 0.435 4.973 4.527 0.018 0.000 0.313 40 F C -1.687 174.134 175.800 0.034 0.000 1.176 40 F CA -2.088 55.916 58.000 0.008 0.000 1.142 40 F CB 0.224 39.235 39.000 0.019 0.000 1.275 40 F HN 0.481 nan 8.300 nan 0.000 0.544 41 P HA 0.241 nan 4.420 nan 0.000 0.271 41 P C 0.429 177.824 177.300 0.158 0.000 1.216 41 P CA 0.711 63.911 63.100 0.165 0.000 0.776 41 P CB 0.900 32.691 31.700 0.151 0.000 0.881 42 G N 2.317 111.190 108.800 0.122 0.000 2.259 42 G HA2 -0.241 3.730 3.960 0.018 0.000 0.217 42 G HA3 -0.241 3.730 3.960 0.018 0.000 0.217 42 G C 0.639 175.604 174.900 0.107 0.000 1.001 42 G CA 0.195 45.358 45.100 0.104 0.000 0.627 42 G HN 0.473 nan 8.290 nan 0.000 0.501 43 N N -0.831 117.946 118.700 0.128 0.000 2.994 43 N HA -0.131 4.620 4.740 0.018 0.000 0.221 43 N C 0.295 175.886 175.510 0.135 0.000 0.900 43 N CA 1.589 54.706 53.050 0.112 0.000 1.008 43 N CB -1.043 37.489 38.487 0.075 0.000 1.053 43 N HN 0.771 nan 8.380 nan 0.000 0.580 44 K N 1.091 121.612 120.400 0.202 0.000 2.447 44 K HA 0.134 4.465 4.320 0.018 0.000 0.281 44 K C 0.391 177.133 176.600 0.237 0.000 1.031 44 K CA 0.288 56.722 56.287 0.245 0.000 1.019 44 K CB 0.579 33.261 32.500 0.303 0.000 0.918 44 K HN 0.177 nan 8.250 nan 0.000 0.476 45 L N 2.634 123.955 121.223 0.162 0.000 2.307 45 L HA 0.267 4.618 4.340 0.018 0.000 0.282 45 L C 0.240 177.201 176.870 0.151 0.000 1.051 45 L CA -0.213 54.693 54.840 0.109 0.000 0.804 45 L CB 1.107 43.255 42.059 0.148 0.000 1.197 45 L HN 0.644 nan 8.230 nan 0.000 0.431 46 E N 2.536 122.780 120.200 0.073 0.000 2.246 46 E HA 0.136 4.497 4.350 0.018 0.000 0.266 46 E C -1.673 175.035 176.600 0.181 0.000 0.880 46 E CA -0.804 55.699 56.400 0.171 0.000 0.762 46 E CB 1.255 31.083 29.700 0.212 0.000 1.180 46 E HN 0.501 nan 8.360 nan 0.000 0.416 47 W N 7.335 128.706 121.300 0.118 0.000 2.356 47 W HA 0.184 4.855 4.660 0.019 0.000 0.311 47 W C 0.128 176.737 176.519 0.150 0.000 1.328 47 W CA -0.071 57.352 57.345 0.130 0.000 1.251 47 W CB 0.665 30.200 29.460 0.125 0.000 1.280 47 W HN 0.721 nan 8.180 nan 0.000 0.524 48 M N 4.790 124.015 119.600 -0.625 0.000 2.429 48 M HA 0.333 4.824 4.480 0.018 0.000 0.265 48 M C 1.097 176.814 176.300 -0.972 0.000 1.120 48 M CA 1.216 56.194 55.300 -0.538 0.000 1.173 48 M CB -0.059 32.426 32.600 -0.191 0.000 1.343 48 M HN 0.559 nan 8.290 nan 0.000 0.464 49 G N -0.571 107.432 108.800 -1.328 0.000 2.322 49 G HA2 0.420 4.391 3.960 0.018 0.000 0.295 49 G HA3 0.420 4.391 3.960 0.018 0.000 0.295 49 G C -2.340 172.503 174.900 -0.095 0.000 1.369 49 G CA -0.779 43.809 45.100 -0.853 0.000 0.821 49 G HN 0.260 nan 8.290 nan 0.000 0.536 50 Y N -1.594 118.840 120.300 0.223 0.000 2.609 50 Y HA 0.840 5.401 4.550 0.018 0.000 0.336 50 Y C -1.503 174.462 175.900 0.107 0.000 1.129 50 Y CA -2.334 55.886 58.100 0.200 0.000 1.040 50 Y CB 1.580 40.209 38.460 0.282 0.000 1.310 50 Y HN 0.935 nan 8.280 nan 0.000 0.460 51 I N 2.658 123.422 120.570 0.323 0.000 2.410 51 I HA 0.541 4.722 4.170 0.018 0.000 0.286 51 I C -0.459 175.706 176.117 0.081 0.000 1.009 51 I CA -0.810 60.590 61.300 0.166 0.000 1.111 51 I CB 1.110 39.141 38.000 0.051 0.000 1.262 51 I HN 0.821 nan 8.210 nan 0.000 0.443 52 R N 4.755 125.323 120.500 0.114 0.000 2.615 52 R HA 0.172 4.523 4.340 0.018 0.000 0.270 52 R C 0.669 176.883 176.300 -0.144 0.000 1.081 52 R CA 0.231 56.282 56.100 -0.081 0.000 1.154 52 R CB 0.529 30.722 30.300 -0.177 0.000 1.063 52 R HN 0.741 nan 8.270 nan 0.000 0.519 53 Y N -0.073 120.197 120.300 -0.050 0.000 2.193 53 Y HA -0.248 4.312 4.550 0.018 0.000 0.285 53 Y C 1.917 177.808 175.900 -0.015 0.000 1.166 53 Y CA 1.349 59.434 58.100 -0.026 0.000 1.181 53 Y CB -0.615 37.840 38.460 -0.007 0.000 0.976 53 Y HN 0.535 nan 8.280 nan 0.000 0.520 54 S N -0.637 114.643 115.700 -0.700 0.000 2.453 54 S HA 0.246 4.727 4.470 0.018 0.000 0.231 54 S C 1.860 176.353 174.600 -0.177 0.000 1.005 54 S CA 0.643 58.608 58.200 -0.391 0.000 0.949 54 S CB -0.326 62.565 63.200 -0.516 0.000 0.774 54 S HN 1.091 nan 8.310 nan 0.000 0.510 55 G N 1.669 110.380 108.800 -0.149 0.000 2.255 55 G HA2 -0.155 3.816 3.960 0.018 0.000 0.196 55 G HA3 -0.155 3.816 3.960 0.018 0.000 0.196 55 G C -0.430 174.448 174.900 -0.037 0.000 0.998 55 G CA -0.096 44.971 45.100 -0.055 0.000 0.656 55 G HN 0.737 nan 8.290 nan 0.000 0.490 56 D N 2.091 122.452 120.400 -0.065 0.000 2.264 56 D HA 0.484 5.135 4.640 0.018 0.000 0.250 56 D C 0.588 176.873 176.300 -0.024 0.000 1.113 56 D CA 0.522 54.494 54.000 -0.047 0.000 0.871 56 D CB 1.406 42.173 40.800 -0.054 0.000 1.167 56 D HN 0.398 nan 8.370 nan 0.000 0.447 57 T N 0.065 114.543 114.554 -0.126 0.000 2.928 57 T HA 0.668 5.029 4.350 0.018 0.000 0.284 57 T C 0.011 174.375 174.700 -0.561 0.000 1.008 57 T CA -0.971 60.946 62.100 -0.304 0.000 1.057 57 T CB 1.615 70.228 68.868 -0.425 0.000 1.018 57 T HN 0.288 nan 8.240 nan 0.000 0.493 58 R N 0.600 120.627 120.500 -0.789 0.000 2.575 58 R HA 0.569 4.920 4.340 0.018 0.000 0.293 58 R C -1.620 174.438 176.300 -0.404 0.000 0.983 58 R CA -0.603 55.098 56.100 -0.664 0.000 0.887 58 R CB 1.568 31.344 30.300 -0.874 0.000 1.184 58 R HN 0.826 nan 8.270 nan 0.000 0.445 59 Y N 0.753 121.051 120.300 -0.004 0.000 2.485 59 Y HA 0.381 4.942 4.550 0.019 0.000 0.345 59 Y C 0.401 176.368 175.900 0.112 0.000 0.998 59 Y CA -1.389 56.691 58.100 -0.033 0.000 1.059 59 Y CB 1.897 40.337 38.460 -0.033 0.000 1.234 59 Y HN 0.424 nan 8.280 nan 0.000 0.461 60 N N 4.812 123.622 118.700 0.183 0.000 2.438 60 N HA 0.024 4.775 4.740 0.018 0.000 0.267 60 N C -1.705 173.931 175.510 0.209 0.000 1.222 60 N CA -1.501 51.736 53.050 0.312 0.000 0.930 60 N CB 1.112 39.718 38.487 0.198 0.000 1.083 60 N HN 0.391 nan 8.380 nan 0.000 0.476 61 P HA -0.195 nan 4.420 nan 0.000 0.217 61 P C 1.225 178.589 177.300 0.107 0.000 1.148 61 P CA 1.243 64.429 63.100 0.142 0.000 0.828 61 P CB 0.067 31.843 31.700 0.126 0.000 0.783 62 S N 0.557 116.327 115.700 0.117 0.000 2.383 62 S HA -0.144 4.337 4.470 0.018 0.000 0.229 62 S C 1.532 176.171 174.600 0.066 0.000 1.030 62 S CA 0.911 59.166 58.200 0.091 0.000 1.002 62 S CB -1.681 61.585 63.200 0.111 0.000 0.829 62 S HN 0.147 nan 8.310 nan 0.000 0.467 63 L N 2.382 123.639 121.223 0.058 0.000 2.672 63 L HA 0.222 4.573 4.340 0.018 0.000 0.238 63 L C 1.232 178.094 176.870 -0.012 0.000 1.392 63 L CA -0.520 54.326 54.840 0.009 0.000 1.238 63 L CB -0.509 41.531 42.059 -0.031 0.000 1.548 63 L HN 0.247 nan 8.230 nan 0.000 0.423 64 K N 0.876 121.284 120.400 0.014 0.000 2.556 64 K HA -0.281 4.050 4.320 0.018 0.000 0.225 64 K C 1.381 177.978 176.600 -0.005 0.000 0.681 64 K CA 2.267 58.564 56.287 0.017 0.000 0.867 64 K CB -0.560 31.949 32.500 0.015 0.000 0.310 64 K HN 0.522 nan 8.250 nan 0.000 1.030 65 S N 0.274 115.964 115.700 -0.016 0.000 2.574 65 S HA 0.247 4.729 4.470 0.018 0.000 0.242 65 S C 1.027 175.590 174.600 -0.061 0.000 0.982 65 S CA -0.532 57.651 58.200 -0.029 0.000 0.977 65 S CB 0.385 63.580 63.200 -0.007 0.000 0.814 65 S HN 0.241 nan 8.310 nan 0.000 0.464 66 R N 0.291 120.742 120.500 -0.081 0.000 2.206 66 R HA 0.449 4.800 4.340 0.018 0.000 0.198 66 R C 0.616 176.823 176.300 -0.156 0.000 0.986 66 R CA 0.169 56.214 56.100 -0.093 0.000 1.029 66 R CB 0.156 30.418 30.300 -0.064 0.000 0.966 66 R HN 0.420 nan 8.270 nan 0.000 0.487 67 I N 0.492 120.916 120.570 -0.243 0.000 2.577 67 I HA 0.162 4.343 4.170 0.018 0.000 0.300 67 I C -0.728 175.064 176.117 -0.543 0.000 0.990 67 I CA -0.180 60.884 61.300 -0.393 0.000 1.283 67 I CB 1.569 39.278 38.000 -0.486 0.000 1.411 67 I HN -0.069 nan 8.210 nan 0.000 0.515 68 S N 7.108 122.554 115.700 -0.423 0.000 2.626 68 S HA 0.554 5.035 4.470 0.018 0.000 0.275 68 S C -1.130 173.478 174.600 0.013 0.000 1.175 68 S CA -0.591 57.481 58.200 -0.214 0.000 0.982 68 S CB 0.778 63.935 63.200 -0.072 0.000 1.093 68 S HN 0.456 nan 8.310 nan 0.000 0.472 69 I N 4.410 125.150 120.570 0.284 0.000 2.436 69 I HA 0.529 4.710 4.170 0.018 0.000 0.289 69 I C 0.175 176.524 176.117 0.387 0.000 1.010 69 I CA -0.418 61.127 61.300 0.408 0.000 1.098 69 I CB 2.326 40.670 38.000 0.572 0.000 1.266 69 I HN 0.743 nan 8.210 nan 0.000 0.434 70 T N 2.974 117.776 114.554 0.414 0.000 2.838 70 T HA 0.820 5.181 4.350 0.018 0.000 0.292 70 T C -0.567 174.372 174.700 0.398 0.000 1.113 70 T CA -1.030 61.300 62.100 0.383 0.000 1.008 70 T CB 2.468 71.556 68.868 0.367 0.000 1.259 70 T HN 0.781 nan 8.240 nan 0.000 0.520 71 R N -0.405 120.275 120.500 0.300 0.000 2.846 71 R HA 0.733 5.084 4.340 0.018 0.000 0.263 71 R C -1.935 174.481 176.300 0.192 0.000 1.080 71 R CA -0.948 55.217 56.100 0.109 0.000 0.961 71 R CB 1.370 31.728 30.300 0.096 0.000 1.231 71 R HN 0.624 nan 8.270 nan 0.000 0.465 72 D N 0.222 120.671 120.400 0.081 0.000 2.358 72 D HA 0.166 4.817 4.640 0.018 0.000 0.253 72 D C -0.002 176.350 176.300 0.087 0.000 1.288 72 D CA -0.365 53.728 54.000 0.156 0.000 0.950 72 D CB 2.123 43.081 40.800 0.264 0.000 1.197 72 D HN 0.570 nan 8.370 nan 0.000 0.550 73 T N 1.215 115.816 114.554 0.079 0.000 2.624 73 T HA -0.205 4.156 4.350 0.018 0.000 0.268 73 T C 1.995 176.723 174.700 0.048 0.000 1.041 73 T CA 2.455 64.588 62.100 0.055 0.000 1.159 73 T CB 0.022 68.919 68.868 0.049 0.000 0.863 73 T HN 0.570 nan 8.240 nan 0.000 0.434 74 S N 1.611 117.344 115.700 0.054 0.000 2.356 74 S HA -0.091 4.390 4.470 0.018 0.000 0.223 74 S C 1.830 176.458 174.600 0.046 0.000 1.032 74 S CA 0.964 59.191 58.200 0.045 0.000 1.005 74 S CB -0.352 62.877 63.200 0.047 0.000 0.867 74 S HN 0.534 nan 8.310 nan 0.000 0.449 75 K N 0.959 121.396 120.400 0.063 0.000 2.459 75 K HA 0.163 4.494 4.320 0.018 0.000 0.193 75 K C 0.057 176.685 176.600 0.047 0.000 1.030 75 K CA 0.247 56.572 56.287 0.063 0.000 1.026 75 K CB -0.299 32.258 32.500 0.096 0.000 0.809 75 K HN 0.332 nan 8.250 nan 0.000 0.504 76 N N 2.528 121.254 118.700 0.043 0.000 2.681 76 N HA -0.172 4.579 4.740 0.018 0.000 0.259 76 N C -1.472 174.058 175.510 0.033 0.000 1.066 76 N CA 0.887 53.962 53.050 0.040 0.000 0.717 76 N CB -0.891 37.618 38.487 0.037 0.000 0.885 76 N HN 0.558 nan 8.380 nan 0.000 0.547 77 Q N -0.267 119.531 119.800 -0.003 0.000 2.479 77 Q HA 0.535 4.887 4.340 0.018 0.000 0.276 77 Q C -1.021 174.813 176.000 -0.277 0.000 0.989 77 Q CA -1.068 54.675 55.803 -0.099 0.000 0.864 77 Q CB 0.967 29.608 28.738 -0.161 0.000 1.444 77 Q HN 0.182 nan 8.270 nan 0.000 0.388 78 F N -0.440 119.219 119.950 -0.485 0.000 2.575 78 F HA 0.896 5.434 4.527 0.019 0.000 0.330 78 F C -1.219 174.320 175.800 -0.436 0.000 1.056 78 F CA -1.182 56.517 58.000 -0.501 0.000 0.964 78 F CB 1.257 40.173 39.000 -0.141 0.000 1.258 78 F HN 0.432 nan 8.300 nan 0.000 0.484 79 F N 1.140 121.349 119.950 0.432 0.000 2.579 79 F HA 0.694 5.232 4.527 0.018 0.000 0.324 79 F C -0.946 175.006 175.800 0.254 0.000 1.058 79 F CA -1.270 56.900 58.000 0.283 0.000 0.944 79 F CB 2.042 41.116 39.000 0.122 0.000 1.245 79 F HN 0.490 nan 8.300 nan 0.000 0.477 80 L N 2.012 123.233 121.223 -0.003 0.000 2.376 80 L HA 0.523 4.874 4.340 0.018 0.000 0.275 80 L C -1.287 175.398 176.870 -0.309 0.000 0.987 80 L CA -0.159 54.416 54.840 -0.441 0.000 0.828 80 L CB 1.698 42.888 42.059 -1.448 0.000 1.249 80 L HN 0.659 nan 8.230 nan 0.000 0.409 81 Q N 4.239 123.915 119.800 -0.207 0.000 2.365 81 Q HA 0.916 5.267 4.340 0.018 0.000 0.269 81 Q C -1.392 174.486 176.000 -0.204 0.000 1.061 81 Q CA -0.783 54.910 55.803 -0.184 0.000 0.816 81 Q CB 3.087 31.758 28.738 -0.110 0.000 1.325 81 Q HN 0.663 nan 8.270 nan 0.000 0.446 82 V N -2.201 117.701 119.914 -0.019 0.000 3.175 82 V HA 0.773 4.904 4.120 0.018 0.000 0.264 82 V C -1.102 174.998 176.094 0.011 0.000 1.816 82 V CA -0.588 61.711 62.300 -0.002 0.000 0.989 82 V CB 1.320 33.138 31.823 -0.009 0.000 1.332 82 V HN 0.935 nan 8.190 nan 0.000 0.466 83 T N -2.358 112.214 114.554 0.029 0.000 2.838 83 T HA 0.586 4.947 4.350 0.018 0.000 0.292 83 T C 1.102 175.833 174.700 0.052 0.000 1.113 83 T CA 0.238 62.356 62.100 0.030 0.000 1.008 83 T CB 1.307 70.185 68.868 0.018 0.000 1.259 83 T HN 2.277 nan 8.240 nan 0.000 0.520 84 T N -1.360 113.223 114.554 0.047 0.000 2.946 84 T HA -0.087 4.274 4.350 0.018 0.000 0.271 84 T C 1.336 176.084 174.700 0.080 0.000 1.104 84 T CA 1.604 63.744 62.100 0.067 0.000 1.114 84 T CB -0.619 68.277 68.868 0.047 0.000 0.867 84 T HN 0.684 nan 8.240 nan 0.000 0.513 85 E N 1.252 121.486 120.200 0.056 0.000 2.274 85 E HA -0.027 4.335 4.350 0.018 0.000 0.194 85 E C 1.642 178.331 176.600 0.149 0.000 0.996 85 E CA 0.679 57.100 56.400 0.036 0.000 0.840 85 E CB -0.137 29.541 29.700 -0.037 0.000 0.772 85 E HN 0.577 nan 8.360 nan 0.000 0.491 86 D N 0.093 120.609 120.400 0.192 0.000 2.349 86 D HA -0.027 4.624 4.640 0.018 0.000 0.224 86 D C -0.126 176.384 176.300 0.350 0.000 1.029 86 D CA 0.412 54.599 54.000 0.312 0.000 0.879 86 D CB 0.068 41.001 40.800 0.222 0.000 0.906 86 D HN 0.037 nan 8.370 nan 0.000 0.528 87 T N 1.481 116.197 114.554 0.270 0.000 2.853 87 T HA 0.402 4.763 4.350 0.018 0.000 0.298 87 T C 0.222 175.089 174.700 0.278 0.000 0.978 87 T CA 0.039 62.289 62.100 0.250 0.000 1.152 87 T CB 0.925 69.914 68.868 0.201 0.000 0.914 87 T HN 0.173 nan 8.240 nan 0.000 0.539 88 A N 3.216 126.174 122.820 0.229 0.000 2.522 88 A HA 0.584 4.915 4.320 0.018 0.000 0.291 88 A C -0.397 177.157 177.584 -0.051 0.000 1.039 88 A CA -1.011 51.027 52.037 0.002 0.000 0.643 88 A CB 0.718 19.514 19.000 -0.341 0.000 1.310 88 A HN 0.537 nan 8.150 nan 0.000 0.436 89 T N 1.690 116.122 114.554 -0.202 0.000 2.743 89 T HA 0.545 4.906 4.350 0.018 0.000 0.293 89 T C -1.097 173.325 174.700 -0.462 0.000 0.945 89 T CA 0.650 62.608 62.100 -0.238 0.000 1.030 89 T CB -0.273 68.432 68.868 -0.272 0.000 0.912 89 T HN 0.322 nan 8.240 nan 0.000 0.483 90 Y N 2.500 122.618 120.300 -0.305 0.000 2.320 90 Y HA 0.496 5.056 4.550 0.018 0.000 0.334 90 Y C -0.170 175.652 175.900 -0.131 0.000 1.055 90 Y CA -0.912 57.093 58.100 -0.158 0.000 1.143 90 Y CB 0.832 39.231 38.460 -0.101 0.000 1.193 90 Y HN 0.586 nan 8.280 nan 0.000 0.477 91 Y N 1.177 121.704 120.300 0.378 0.000 2.524 91 Y HA 0.596 5.157 4.550 0.019 0.000 0.344 91 Y C -0.291 175.756 175.900 0.245 0.000 1.012 91 Y CA -1.313 56.989 58.100 0.338 0.000 1.068 91 Y CB 1.705 40.401 38.460 0.394 0.000 1.249 91 Y HN 0.681 nan 8.280 nan 0.000 0.468 92 c N 0.860 119.524 118.600 0.106 0.000 2.369 92 c HA 1.028 5.609 4.570 0.018 0.000 0.322 92 c C -0.334 173.622 174.090 -0.223 0.000 1.258 92 c CA -0.632 55.457 56.329 -0.399 0.000 1.487 92 c CB -0.051 41.772 42.510 -1.145 0.000 2.165 92 c HN 1.034 nan 8.230 nan 0.000 0.483 93 A N 3.838 126.470 122.820 -0.313 0.000 2.609 93 A HA 0.968 5.299 4.320 0.018 0.000 0.291 93 A C -0.851 176.517 177.584 -0.360 0.000 1.096 93 A CA -0.538 51.223 52.037 -0.460 0.000 0.684 93 A CB 1.247 19.513 19.000 -1.223 0.000 1.282 93 A HN 1.868 nan 8.150 nan 0.000 0.412 94 I N -2.917 117.441 120.570 -0.353 0.000 3.279 94 I HA 1.013 5.194 4.170 0.018 0.000 0.315 94 I C -0.017 175.950 176.117 -0.250 0.000 1.187 94 I CA -0.857 60.256 61.300 -0.312 0.000 0.953 94 I CB 2.228 39.908 38.000 -0.533 0.000 1.279 94 I HN 1.728 nan 8.210 nan 0.000 0.465 95 G N 0.817 109.555 108.800 -0.103 0.000 2.352 95 G HA2 0.398 4.369 3.960 0.018 0.000 0.303 95 G HA3 0.398 4.369 3.960 0.018 0.000 0.303 95 G C -2.572 172.497 174.900 0.283 0.000 1.593 95 G CA -0.689 44.450 45.100 0.064 0.000 0.963 95 G HN 1.112 nan 8.290 nan 0.000 0.685 96 Y N 0.727 121.124 120.300 0.161 0.000 2.436 96 Y HA 0.544 5.105 4.550 0.018 0.000 0.327 96 Y C 0.773 176.698 175.900 0.042 0.000 1.138 96 Y CA 1.147 59.298 58.100 0.084 0.000 1.042 96 Y CB 1.511 40.003 38.460 0.053 0.000 1.302 96 Y HN 2.526 nan 8.280 nan 0.000 0.439 97 G N 4.690 113.062 108.800 -0.713 0.000 2.561 97 G HA2 -0.417 3.554 3.960 0.018 0.000 0.289 97 G HA3 -0.417 3.554 3.960 0.018 0.000 0.289 97 G C 0.648 175.445 174.900 -0.173 0.000 1.169 97 G CA 0.646 45.508 45.100 -0.397 0.000 0.980 97 G HN 1.312 nan 8.290 nan 0.000 0.550 98 N N 0.978 119.626 118.700 -0.086 0.000 2.457 98 N HA 0.167 4.918 4.740 0.018 0.000 0.180 98 N C 1.158 176.621 175.510 -0.079 0.000 1.050 98 N CA 1.703 54.712 53.050 -0.068 0.000 0.906 98 N CB 0.030 38.493 38.487 -0.040 0.000 0.968 98 N HN 0.751 nan 8.380 nan 0.000 0.445 102 Y N 0.196 120.493 120.300 -0.004 0.000 2.354 102 Y HA 0.582 5.142 4.550 0.018 0.000 0.330 102 Y C -0.854 175.080 175.900 0.057 0.000 1.011 102 Y CA -0.731 57.383 58.100 0.023 0.000 1.099 102 Y CB 1.618 40.005 38.460 -0.122 0.000 1.179 102 Y HN 0.285 nan 8.280 nan 0.000 0.442 103 W N 1.291 122.606 121.300 0.026 0.000 2.706 103 W HA 0.730 5.401 4.660 0.018 0.000 0.346 103 W C 0.505 177.060 176.519 0.062 0.000 1.071 103 W CA -1.053 56.296 57.345 0.007 0.000 1.206 103 W CB 1.598 31.003 29.460 -0.090 0.000 1.413 103 W HN 0.680 nan 8.180 nan 0.000 0.542 104 G N 1.064 110.074 108.800 0.350 0.000 2.621 104 G HA2 0.202 4.173 3.960 0.018 0.000 0.271 104 G HA3 0.202 4.173 3.960 0.018 0.000 0.271 104 G C 0.690 175.796 174.900 0.343 0.000 1.236 104 G CA -0.351 44.907 45.100 0.264 0.000 0.958 104 G HN 0.507 nan 8.290 nan 0.000 0.512 105 Q N -0.274 119.666 119.800 0.233 0.000 2.369 105 Q HA 0.184 4.535 4.340 0.018 0.000 0.206 105 Q C 0.883 177.044 176.000 0.269 0.000 0.963 105 Q CA 1.118 57.050 55.803 0.215 0.000 0.894 105 Q CB -0.562 28.246 28.738 0.117 0.000 0.965 105 Q HN 1.900 nan 8.270 nan 0.000 0.475 106 G N 0.089 109.025 108.800 0.226 0.000 2.785 106 G HA2 -0.138 3.833 3.960 0.018 0.000 0.686 106 G HA3 -0.138 3.833 3.960 0.018 0.000 0.686 106 G C -1.104 173.735 174.900 -0.101 0.000 1.155 106 G CA -0.117 44.899 45.100 -0.140 0.000 0.760 106 G HN 0.344 nan 8.290 nan 0.000 0.624 107 T N 2.332 116.813 114.554 -0.122 0.000 2.879 107 T HA 0.577 4.939 4.350 0.018 0.000 0.290 107 T C 0.304 174.988 174.700 -0.026 0.000 0.993 107 T CA -0.605 61.471 62.100 -0.040 0.000 0.975 107 T CB 0.905 69.778 68.868 0.007 0.000 0.981 107 T HN 0.888 nan 8.240 nan 0.000 0.439 108 L N 5.827 127.031 121.223 -0.030 0.000 2.380 108 L HA 0.631 4.982 4.340 0.018 0.000 0.273 108 L C -0.998 175.884 176.870 0.020 0.000 1.138 108 L CA -0.252 54.587 54.840 -0.001 0.000 0.832 108 L CB 0.937 42.981 42.059 -0.025 0.000 1.124 108 L HN 0.428 nan 8.230 nan 0.000 0.454 109 V N 3.809 123.773 119.914 0.085 0.000 2.482 109 V HA 0.277 4.408 4.120 0.018 0.000 0.295 109 V C -0.153 175.994 176.094 0.088 0.000 1.026 109 V CA -0.545 61.782 62.300 0.044 0.000 0.856 109 V CB 2.057 33.857 31.823 -0.039 0.000 1.001 109 V HN 0.793 nan 8.190 nan 0.000 0.424 110 T N 4.551 119.134 114.554 0.049 0.000 2.767 110 T HA 0.528 4.889 4.350 0.018 0.000 0.284 110 T C -0.184 174.583 174.700 0.111 0.000 0.973 110 T CA -0.319 61.841 62.100 0.100 0.000 0.996 110 T CB 1.571 70.479 68.868 0.066 0.000 0.927 110 T HN 0.326 nan 8.240 nan 0.000 0.456 111 V N 3.435 123.432 119.914 0.137 0.000 2.350 111 V HA 0.735 4.866 4.120 0.018 0.000 0.276 111 V C 0.138 176.319 176.094 0.146 0.000 1.028 111 V CA -0.308 62.058 62.300 0.110 0.000 0.860 111 V CB 1.161 33.037 31.823 0.088 0.000 0.990 111 V HN 0.944 nan 8.190 nan 0.000 0.453 112 S N 3.376 119.167 115.700 0.152 0.000 2.552 112 S HA 0.662 5.143 4.470 0.018 0.000 0.272 112 S C 0.192 174.851 174.600 0.099 0.000 1.150 112 S CA 0.249 58.538 58.200 0.149 0.000 0.849 112 S CB 1.926 65.315 63.200 0.316 0.000 1.113 112 S HN 0.976 nan 8.310 nan 0.000 0.458 113 A N 1.695 124.532 122.820 0.029 0.000 2.379 113 A HA 0.711 5.042 4.320 0.018 0.000 0.236 113 A C 0.836 178.411 177.584 -0.016 0.000 1.272 113 A CA 0.433 52.477 52.037 0.010 0.000 0.886 113 A CB -0.625 18.368 19.000 -0.011 0.000 0.962 113 A HN 1.282 nan 8.150 nan 0.000 0.504 114 A N 0.681 123.471 122.820 -0.049 0.000 2.409 114 A HA 0.450 4.781 4.320 0.018 0.000 0.262 114 A C 0.446 178.055 177.584 0.043 0.000 1.113 114 A CA -0.378 51.560 52.037 -0.165 0.000 0.790 114 A CB 0.086 18.657 19.000 -0.715 0.000 1.046 114 A HN 0.452 nan 8.150 nan 0.000 0.496 115 K N 2.109 122.525 120.400 0.026 0.000 2.326 115 K HA 0.170 4.501 4.320 0.018 0.000 0.275 115 K C -0.369 176.366 176.600 0.226 0.000 1.018 115 K CA -0.042 56.307 56.287 0.104 0.000 0.962 115 K CB 0.314 32.846 32.500 0.053 0.000 0.953 115 K HN 0.622 nan 8.250 nan 0.000 0.475 116 T N 3.598 118.302 114.554 0.250 0.000 2.817 116 T HA 0.056 4.418 4.350 0.018 0.000 0.295 116 T C -0.562 174.295 174.700 0.261 0.000 0.958 116 T CA 0.204 62.490 62.100 0.310 0.000 1.157 116 T CB 0.424 69.408 68.868 0.194 0.000 0.898 116 T HN 0.527 nan 8.240 nan 0.000 0.536 117 T N 7.144 121.890 114.554 0.320 0.000 2.792 117 T HA 0.448 4.809 4.350 0.018 0.000 0.280 117 T C -2.465 172.367 174.700 0.219 0.000 0.990 117 T CA -1.479 60.752 62.100 0.220 0.000 0.960 117 T CB 1.720 70.687 68.868 0.164 0.000 0.939 117 T HN 0.229 nan 8.240 nan 0.000 0.439 118 P HA 0.328 nan 4.420 nan 0.000 0.272 118 P C -2.572 174.747 177.300 0.032 0.000 1.230 118 P CA -1.374 61.799 63.100 0.121 0.000 0.788 118 P CB -0.160 31.596 31.700 0.092 0.000 0.949 119 P HA 0.285 nan 4.420 nan 0.000 0.280 119 P C -0.902 176.341 177.300 -0.094 0.000 1.272 119 P CA -0.369 62.704 63.100 -0.045 0.000 0.819 119 P CB 0.724 32.322 31.700 -0.170 0.000 1.122 120 S N 0.027 115.630 115.700 -0.161 0.000 2.530 120 S HA 0.402 4.884 4.470 0.018 0.000 0.322 120 S C -0.394 173.846 174.600 -0.600 0.000 1.085 120 S CA -0.604 57.386 58.200 -0.350 0.000 1.096 120 S CB 0.530 63.526 63.200 -0.339 0.000 0.988 120 S HN 0.108 nan 8.310 nan 0.000 0.466 121 V N 4.482 124.099 119.914 -0.496 0.000 2.407 121 V HA 0.401 4.532 4.120 0.018 0.000 0.278 121 V C -1.209 174.628 176.094 -0.429 0.000 1.037 121 V CA -0.525 61.538 62.300 -0.394 0.000 0.900 121 V CB 0.305 32.005 31.823 -0.205 0.000 0.983 121 V HN 0.754 nan 8.190 nan 0.000 0.459 122 Y N 6.047 126.360 120.300 0.021 0.000 2.326 122 Y HA 0.471 5.029 4.550 0.013 0.000 0.331 122 Y C -2.105 173.822 175.900 0.045 0.000 0.962 122 Y CA -3.433 54.687 58.100 0.033 0.000 1.167 122 Y CB 1.669 40.151 38.460 0.036 0.000 1.148 122 Y HN 0.452 nan 8.280 nan 0.000 0.463 123 P HA 0.177 nan 4.420 nan 0.000 0.271 123 P C -0.782 176.608 177.300 0.149 0.000 1.216 123 P CA 0.001 63.199 63.100 0.163 0.000 0.776 123 P CB 1.504 33.293 31.700 0.149 0.000 0.881 124 L N 2.238 123.536 121.223 0.125 0.000 2.366 124 L HA 0.570 4.921 4.340 0.018 0.000 0.266 124 L C 0.390 177.267 176.870 0.013 0.000 1.010 124 L CA -0.666 54.221 54.840 0.078 0.000 0.879 124 L CB 1.351 43.463 42.059 0.088 0.000 1.228 124 L HN 0.381 nan 8.230 nan 0.000 0.439 125 A N 4.944 127.777 122.820 0.022 0.000 2.311 125 A HA 0.950 5.281 4.320 0.018 0.000 0.334 125 A C -2.325 175.272 177.584 0.023 0.000 1.139 125 A CA -1.313 50.719 52.037 -0.008 0.000 0.830 125 A CB 0.705 19.776 19.000 0.117 0.000 1.234 125 A HN 0.435 nan 8.150 nan 0.000 0.483 126 P HA 0.279 nan 4.420 nan 0.000 0.273 126 P C 0.481 177.824 177.300 0.072 0.000 1.250 126 P CA 0.052 63.179 63.100 0.045 0.000 0.793 126 P CB 0.331 32.065 31.700 0.057 0.000 1.011 127 G N -0.245 108.586 108.800 0.052 0.000 2.667 127 G HA2 0.068 4.039 3.960 0.018 0.000 0.250 127 G HA3 0.068 4.039 3.960 0.018 0.000 0.250 127 G C -0.156 174.779 174.900 0.058 0.000 1.212 127 G CA -0.549 44.579 45.100 0.048 0.000 0.874 127 G HN 0.655 nan 8.290 nan 0.000 0.561 128 C N 0.689 120.018 119.300 0.047 0.000 2.519 128 C HA 0.444 4.915 4.460 0.018 0.000 0.402 128 C C 1.358 176.371 174.990 0.039 0.000 1.475 128 C CA 0.938 59.982 59.018 0.044 0.000 1.504 128 C CB -1.373 26.385 27.740 0.031 0.000 2.454 128 C HN 1.645 nan 8.230 nan 0.000 0.615 129 G N 5.377 114.203 108.800 0.044 0.000 2.738 129 G HA2 -0.139 3.832 3.960 0.018 0.000 0.262 129 G HA3 -0.139 3.832 3.960 0.018 0.000 0.262 129 G C 0.109 175.035 174.900 0.043 0.000 1.032 129 G CA 0.227 45.349 45.100 0.038 0.000 1.278 129 G HN 0.952 nan 8.290 nan 0.000 0.537 130 D N 0.652 121.087 120.400 0.059 0.000 2.325 130 D HA 0.175 4.826 4.640 0.018 0.000 0.225 130 D C 1.433 177.762 176.300 0.048 0.000 1.096 130 D CA 0.802 54.838 54.000 0.060 0.000 0.844 130 D CB -0.042 40.811 40.800 0.089 0.000 0.925 130 D HN 0.688 nan 8.370 nan 0.000 0.513 131 T N -0.189 114.388 114.554 0.039 0.000 12.380 131 T HA -0.271 4.090 4.350 0.018 0.000 0.415 131 T C 0.275 174.996 174.700 0.035 0.000 1.471 131 T CA 2.704 64.822 62.100 0.030 0.000 2.420 131 T CB -1.922 66.961 68.868 0.025 0.000 2.818 131 T HN 0.603 nan 8.240 nan 0.000 0.798 132 T N 1.197 115.780 114.554 0.047 0.000 2.702 132 T HA 0.098 4.459 4.350 0.018 0.000 0.487 132 T C 0.602 175.326 174.700 0.040 0.000 0.797 132 T CA 0.869 63.002 62.100 0.056 0.000 2.578 132 T CB -1.484 67.418 68.868 0.057 0.000 1.695 132 T HN 1.204 nan 8.240 nan 0.000 0.564 133 G N 1.557 110.378 108.800 0.036 0.000 2.679 133 G HA2 0.408 4.379 3.960 0.018 0.000 0.202 133 G HA3 0.408 4.379 3.960 0.018 0.000 0.202 133 G C 1.279 176.195 174.900 0.027 0.000 1.566 133 G CA 0.119 45.234 45.100 0.026 0.000 1.074 133 G HN 0.642 nan 8.290 nan 0.000 0.564 134 S N -0.432 115.280 115.700 0.021 0.000 2.368 134 S HA 0.058 4.539 4.470 0.018 0.000 0.224 134 S C 1.209 175.824 174.600 0.025 0.000 1.029 134 S CA 1.222 59.434 58.200 0.020 0.000 0.988 134 S CB -0.236 62.973 63.200 0.014 0.000 0.838 134 S HN 0.829 nan 8.310 nan 0.000 0.462 135 S N -0.004 115.710 115.700 0.024 0.000 2.632 135 S HA 0.747 5.228 4.470 0.018 0.000 0.289 135 S C -0.916 173.701 174.600 0.029 0.000 1.115 135 S CA -0.933 57.282 58.200 0.025 0.000 0.889 135 S CB 1.951 65.155 63.200 0.007 0.000 1.116 135 S HN -0.027 nan 8.310 nan 0.000 0.486 136 V N 1.224 121.156 119.914 0.028 0.000 2.555 136 V HA 0.601 4.732 4.120 0.018 0.000 0.302 136 V C -0.425 175.617 176.094 -0.086 0.000 1.038 136 V CA -0.499 61.808 62.300 0.012 0.000 0.887 136 V CB 1.790 33.680 31.823 0.112 0.000 0.991 136 V HN 1.036 nan 8.190 nan 0.000 0.434 137 T N 6.340 120.828 114.554 -0.109 0.000 2.821 137 T HA 0.530 4.892 4.350 0.018 0.000 0.307 137 T C -0.276 174.295 174.700 -0.215 0.000 1.034 137 T CA -0.391 61.621 62.100 -0.146 0.000 0.953 137 T CB 0.534 69.359 68.868 -0.072 0.000 0.968 137 T HN 0.196 nan 8.240 nan 0.000 0.462 138 L N 2.148 123.168 121.223 -0.338 0.000 2.472 138 L HA 0.912 5.263 4.340 0.018 0.000 0.256 138 L C 1.004 177.771 176.870 -0.172 0.000 1.111 138 L CA -0.323 54.299 54.840 -0.364 0.000 0.800 138 L CB 0.485 42.197 42.059 -0.580 0.000 1.286 138 L HN 0.771 nan 8.230 nan 0.000 0.479 139 G N -1.364 107.428 108.800 -0.012 0.000 2.684 139 G HA2 0.513 4.484 3.960 0.018 0.000 0.290 139 G HA3 0.513 4.484 3.960 0.018 0.000 0.290 139 G C -2.108 173.006 174.900 0.356 0.000 1.425 139 G CA -0.292 44.925 45.100 0.195 0.000 0.822 139 G HN 0.623 nan 8.290 nan 0.000 0.482 140 c N 0.775 119.594 118.600 0.364 0.000 2.599 140 c HA 0.633 5.214 4.570 0.018 0.000 0.354 140 c C -1.042 173.139 174.090 0.151 0.000 1.092 140 c CA -0.698 55.763 56.329 0.220 0.000 1.280 140 c CB 0.076 42.616 42.510 0.051 0.000 1.829 140 c HN 0.848 nan 8.230 nan 0.000 0.454 141 L N 7.076 128.383 121.223 0.140 0.000 2.265 141 L HA 0.735 5.086 4.340 0.018 0.000 0.289 141 L C -0.618 176.292 176.870 0.066 0.000 1.033 141 L CA 0.134 55.058 54.840 0.141 0.000 0.814 141 L CB 1.445 43.628 42.059 0.206 0.000 1.203 141 L HN 0.492 nan 8.230 nan 0.000 0.423 142 V N 5.930 125.878 119.914 0.057 0.000 2.311 142 V HA 0.469 4.600 4.120 0.018 0.000 0.275 142 V C 0.141 176.315 176.094 0.134 0.000 1.022 142 V CA -0.581 61.727 62.300 0.014 0.000 0.830 142 V CB 0.843 32.659 31.823 -0.012 0.000 1.012 142 V HN 0.734 nan 8.190 nan 0.000 0.452 143 K N 2.508 122.951 120.400 0.071 0.000 2.340 143 K HA 0.666 4.997 4.320 0.018 0.000 0.244 143 K C 0.873 177.540 176.600 0.112 0.000 0.973 143 K CA -0.096 56.266 56.287 0.125 0.000 0.828 143 K CB 1.840 34.433 32.500 0.155 0.000 1.226 143 K HN 0.831 nan 8.250 nan 0.000 0.437 144 G N 1.996 110.835 108.800 0.065 0.000 2.305 144 G HA2 -0.280 3.691 3.960 0.018 0.000 0.287 144 G HA3 -0.280 3.691 3.960 0.018 0.000 0.287 144 G C -0.504 174.431 174.900 0.059 0.000 1.036 144 G CA 1.312 46.429 45.100 0.030 0.000 0.887 144 G HN 0.569 nan 8.290 nan 0.000 0.505 145 Y N -2.275 118.040 120.300 0.024 0.000 2.596 145 Y HA 0.886 5.446 4.550 0.017 0.000 0.326 145 Y C -0.299 175.735 175.900 0.223 0.000 1.167 145 Y CA -2.734 55.346 58.100 -0.034 0.000 1.246 145 Y CB 1.409 39.644 38.460 -0.376 0.000 1.347 145 Y HN 0.512 nan 8.280 nan 0.000 0.515 146 F N 1.784 121.869 119.950 0.225 0.000 2.714 146 F HA 0.450 4.986 4.527 0.015 0.000 0.313 146 F C -2.959 173.129 175.800 0.480 0.000 1.104 146 F CA -1.692 56.509 58.000 0.335 0.000 1.005 146 F CB 1.738 40.827 39.000 0.148 0.000 1.268 146 F HN 0.477 nan 8.300 nan 0.000 0.449 147 P HA 0.180 nan 4.420 nan 0.000 0.323 147 P C -1.008 176.202 177.300 -0.150 0.000 1.309 147 P CA -0.046 62.424 63.100 -1.051 0.000 0.739 147 P CB 0.685 31.894 31.700 -0.818 0.000 1.454 148 E N -0.770 119.259 120.200 -0.284 0.000 2.374 148 E HA 0.340 4.701 4.350 0.018 0.000 0.260 148 E C -0.915 175.643 176.600 -0.070 0.000 1.101 148 E CA 0.193 56.443 56.400 -0.250 0.000 0.907 148 E CB -0.149 29.305 29.700 -0.411 0.000 1.014 148 E HN 0.389 nan 8.360 nan 0.000 0.427 149 S N 0.343 116.017 115.700 -0.043 0.000 3.611 149 S HA -0.005 4.476 4.470 0.018 0.000 0.843 149 S C -1.437 173.137 174.600 -0.043 0.000 0.399 149 S CA -0.080 58.083 58.200 -0.062 0.000 1.357 149 S CB -0.926 62.218 63.200 -0.094 0.000 0.758 149 S HN 0.355 nan 8.310 nan 0.000 1.083 150 V N 2.847 122.682 119.914 -0.130 0.000 2.656 150 V HA 0.824 4.955 4.120 0.018 0.000 0.307 150 V C 0.226 176.219 176.094 -0.170 0.000 1.051 150 V CA -0.259 61.893 62.300 -0.246 0.000 0.893 150 V CB 2.321 33.742 31.823 -0.670 0.000 0.999 150 V HN 0.670 nan 8.190 nan 0.000 0.426 151 T N 4.014 118.473 114.554 -0.157 0.000 2.824 151 T HA 0.616 4.977 4.350 0.018 0.000 0.282 151 T C -1.408 173.196 174.700 -0.160 0.000 0.993 151 T CA -0.301 61.721 62.100 -0.130 0.000 0.967 151 T CB 1.368 70.175 68.868 -0.102 0.000 0.960 151 T HN 0.538 nan 8.240 nan 0.000 0.441 152 V N 6.473 126.289 119.914 -0.163 0.000 2.443 152 V HA 0.805 4.936 4.120 0.018 0.000 0.293 152 V C -0.240 175.699 176.094 -0.258 0.000 1.021 152 V CA -0.208 61.944 62.300 -0.247 0.000 0.848 152 V CB 1.611 33.272 31.823 -0.270 0.000 0.998 152 V HN 1.122 nan 8.190 nan 0.000 0.424 153 T N 2.287 116.661 114.554 -0.300 0.000 2.916 153 T HA 0.687 5.048 4.350 0.018 0.000 0.292 153 T C -1.145 173.365 174.700 -0.317 0.000 1.064 153 T CA -0.668 61.309 62.100 -0.204 0.000 1.011 153 T CB 1.687 70.508 68.868 -0.077 0.000 1.152 153 T HN 0.599 nan 8.240 nan 0.000 0.510 154 W N 0.720 122.005 121.300 -0.026 0.000 2.475 154 W HA 0.535 5.209 4.660 0.024 0.000 0.317 154 W C 0.337 176.850 176.519 -0.010 0.000 1.046 154 W CA -0.325 57.009 57.345 -0.018 0.000 1.215 154 W CB 0.497 29.943 29.460 -0.024 0.000 1.335 154 W HN 0.973 nan 8.180 nan 0.000 0.471 155 N N 2.569 121.401 118.700 0.220 0.000 2.738 155 N HA -0.261 4.491 4.740 0.018 0.000 0.249 155 N C 0.183 175.741 175.510 0.081 0.000 1.047 155 N CA 0.844 53.976 53.050 0.137 0.000 0.707 155 N CB -0.962 37.611 38.487 0.144 0.000 0.937 155 N HN 0.518 nan 8.380 nan 0.000 0.545 156 S N -2.286 113.439 115.700 0.043 0.000 3.521 156 S HA -0.212 4.269 4.470 0.018 0.000 0.328 156 S C 1.464 176.078 174.600 0.023 0.000 1.165 156 S CA 1.718 59.928 58.200 0.016 0.000 0.941 156 S CB -1.505 61.704 63.200 0.015 0.000 0.951 156 S HN 1.370 nan 8.310 nan 0.000 0.539 157 G N -0.974 107.853 108.800 0.046 0.000 2.194 157 G HA2 -0.324 3.647 3.960 0.018 0.000 0.236 157 G HA3 -0.324 3.647 3.960 0.018 0.000 0.236 157 G C 0.865 175.796 174.900 0.052 0.000 0.987 157 G CA 0.716 45.843 45.100 0.045 0.000 0.635 157 G HN 0.801 nan 8.290 nan 0.000 0.520 158 S N -0.489 115.245 115.700 0.058 0.000 2.368 158 S HA 0.088 4.569 4.470 0.018 0.000 0.225 158 S C 1.208 175.838 174.600 0.050 0.000 1.030 158 S CA 0.835 59.064 58.200 0.048 0.000 0.999 158 S CB -0.018 63.212 63.200 0.050 0.000 0.844 158 S HN 0.485 nan 8.310 nan 0.000 0.459 159 L N 2.024 123.294 121.223 0.080 0.000 2.302 159 L HA 0.233 4.584 4.340 0.018 0.000 0.285 159 L C 1.019 177.929 176.870 0.065 0.000 1.090 159 L CA -0.195 54.681 54.840 0.059 0.000 0.866 159 L CB 0.823 42.926 42.059 0.073 0.000 1.244 159 L HN 0.176 nan 8.230 nan 0.000 0.435 160 S N 1.232 116.945 115.700 0.021 0.000 2.510 160 S HA 0.069 4.551 4.470 0.018 0.000 0.230 160 S C 0.867 175.442 174.600 -0.042 0.000 1.066 160 S CA 0.361 58.566 58.200 0.008 0.000 0.941 160 S CB 0.270 63.471 63.200 0.001 0.000 0.829 160 S HN 0.707 nan 8.310 nan 0.000 0.530 161 S N 1.034 116.701 115.700 -0.055 0.000 2.576 161 S HA 0.475 4.956 4.470 0.018 0.000 0.276 161 S C 0.447 174.974 174.600 -0.122 0.000 1.339 161 S CA 0.154 58.304 58.200 -0.083 0.000 1.039 161 S CB 0.938 64.104 63.200 -0.057 0.000 0.902 161 S HN 0.620 nan 8.310 nan 0.000 0.516 162 S N -1.246 114.361 115.700 -0.155 0.000 3.490 162 S HA -0.144 4.337 4.470 0.018 0.000 0.301 162 S C 0.076 174.534 174.600 -0.236 0.000 1.233 162 S CA 0.721 58.824 58.200 -0.161 0.000 0.914 162 S CB -2.684 60.465 63.200 -0.085 0.000 1.047 162 S HN 1.826 nan 8.310 nan 0.000 0.602 163 V N -0.964 118.759 119.914 -0.318 0.000 2.612 163 V HA 0.860 4.991 4.120 0.018 0.000 0.301 163 V C -0.281 175.560 176.094 -0.421 0.000 1.046 163 V CA -0.699 61.451 62.300 -0.250 0.000 0.946 163 V CB 1.567 33.359 31.823 -0.053 0.000 1.003 163 V HN 0.364 nan 8.190 nan 0.000 0.459 164 H N 3.255 122.286 119.070 -0.066 0.000 3.036 164 H HA 0.730 5.297 4.556 0.018 0.000 0.295 164 H C 0.068 175.163 175.328 -0.388 0.000 1.124 164 H CA 0.283 56.161 56.048 -0.283 0.000 1.507 164 H CB 1.384 30.906 29.762 -0.399 0.000 1.591 164 H HN 1.166 nan 8.280 nan 0.000 0.510 165 A N 3.813 126.529 122.820 -0.173 0.000 2.302 165 A HA 0.417 4.748 4.320 0.018 0.000 0.295 165 A C -0.716 176.755 177.584 -0.187 0.000 1.235 165 A CA -0.371 51.623 52.037 -0.071 0.000 0.876 165 A CB -0.401 18.598 19.000 -0.002 0.000 1.133 165 A HN 0.484 nan 8.150 nan 0.000 0.533 166 F N 3.086 123.108 119.950 0.119 0.000 2.396 166 F HA 0.420 4.957 4.527 0.016 0.000 0.343 166 F C -1.718 174.134 175.800 0.086 0.000 1.104 166 F CA -2.028 56.031 58.000 0.098 0.000 1.161 166 F CB 0.434 39.489 39.000 0.092 0.000 1.146 166 F HN 0.394 nan 8.300 nan 0.000 0.522 167 P HA 0.108 nan 4.420 nan 0.000 0.268 167 P C -0.876 176.536 177.300 0.187 0.000 1.208 167 P CA -0.261 62.936 63.100 0.163 0.000 0.777 167 P CB 0.468 32.251 31.700 0.138 0.000 0.875 168 A N 3.330 126.248 122.820 0.164 0.000 2.401 168 A HA 0.370 4.701 4.320 0.018 0.000 0.259 168 A C -0.339 177.405 177.584 0.265 0.000 1.103 168 A CA -0.140 52.028 52.037 0.218 0.000 0.789 168 A CB -0.265 18.843 19.000 0.179 0.000 1.035 168 A HN 0.477 nan 8.150 nan 0.000 0.491 169 L N 2.338 123.705 121.223 0.240 0.000 2.325 169 L HA 0.450 4.801 4.340 0.018 0.000 0.278 169 L C -0.519 176.410 176.870 0.098 0.000 1.023 169 L CA -0.590 54.348 54.840 0.163 0.000 0.811 169 L CB 1.499 43.609 42.059 0.086 0.000 1.249 169 L HN 0.724 nan 8.230 nan 0.000 0.431 170 L N 3.291 124.501 121.223 -0.022 0.000 2.309 170 L HA 0.445 4.796 4.340 0.018 0.000 0.282 170 L C -0.400 176.373 176.870 -0.162 0.000 1.036 170 L CA 0.202 54.877 54.840 -0.274 0.000 0.806 170 L CB 1.345 43.195 42.059 -0.348 0.000 1.220 170 L HN 0.707 nan 8.230 nan 0.000 0.429 171 Q N 3.148 122.836 119.800 -0.186 0.000 2.371 171 Q HA 0.366 4.717 4.340 0.018 0.000 0.244 171 Q C -0.899 175.020 176.000 -0.135 0.000 0.882 171 Q CA -0.183 55.548 55.803 -0.120 0.000 0.866 171 Q CB 1.157 29.851 28.738 -0.073 0.000 1.399 171 Q HN 0.746 nan 8.270 nan 0.000 0.432 172 S N 3.426 119.049 115.700 -0.129 0.000 3.929 172 S HA -0.128 4.353 4.470 0.018 0.000 0.351 172 S C -0.546 173.944 174.600 -0.183 0.000 1.021 172 S CA 0.977 59.100 58.200 -0.128 0.000 1.049 172 S CB -1.350 61.793 63.200 -0.096 0.000 0.872 172 S HN 1.071 nan 8.310 nan 0.000 0.479 173 D N -0.833 119.428 120.400 -0.231 0.000 2.701 173 D HA -0.123 4.528 4.640 0.018 0.000 0.235 173 D C -0.615 175.449 176.300 -0.395 0.000 1.155 173 D CA 1.224 55.021 54.000 -0.338 0.000 0.649 173 D CB -0.544 40.054 40.800 -0.337 0.000 1.050 173 D HN 0.478 nan 8.370 nan 0.000 0.425 174 L N 0.222 121.232 121.223 -0.356 0.000 2.565 174 L HA 0.381 4.732 4.340 0.018 0.000 0.261 174 L C -1.073 175.562 176.870 -0.393 0.000 0.932 174 L CA -0.952 53.716 54.840 -0.287 0.000 0.878 174 L CB 1.350 43.310 42.059 -0.165 0.000 1.333 174 L HN -0.051 nan 8.230 nan 0.000 0.409 175 Y N 1.536 121.642 120.300 -0.324 0.000 2.304 175 Y HA 0.654 5.214 4.550 0.016 0.000 0.327 175 Y C 0.696 176.333 175.900 -0.438 0.000 1.209 175 Y CA -0.020 57.771 58.100 -0.516 0.000 1.299 175 Y CB 1.504 39.321 38.460 -1.071 0.000 1.249 175 Y HN 0.488 nan 8.280 nan 0.000 0.519 176 T N 4.766 119.328 114.554 0.013 0.000 2.893 176 T HA 0.625 4.986 4.350 0.018 0.000 0.293 176 T C -0.975 173.847 174.700 0.203 0.000 1.027 176 T CA -0.846 61.318 62.100 0.105 0.000 0.988 176 T CB 1.377 70.287 68.868 0.071 0.000 1.043 176 T HN 0.612 nan 8.240 nan 0.000 0.461 177 M N 2.304 122.049 119.600 0.240 0.000 2.578 177 M HA 0.637 5.128 4.480 0.018 0.000 0.276 177 M C -1.593 174.823 176.300 0.192 0.000 1.245 177 M CA -0.480 54.961 55.300 0.234 0.000 0.871 177 M CB 2.190 34.956 32.600 0.278 0.000 1.722 177 M HN 0.817 nan 8.290 nan 0.000 0.473 178 S N 1.060 116.901 115.700 0.235 0.000 2.651 178 S HA 0.860 5.341 4.470 0.018 0.000 0.279 178 S C -1.164 173.682 174.600 0.409 0.000 1.148 178 S CA -0.763 57.593 58.200 0.260 0.000 0.837 178 S CB 2.008 65.320 63.200 0.187 0.000 1.138 178 S HN 0.764 nan 8.310 nan 0.000 0.478 179 S N 0.758 116.710 115.700 0.420 0.000 2.626 179 S HA 0.638 5.119 4.470 0.018 0.000 0.275 179 S C -0.941 174.022 174.600 0.606 0.000 1.175 179 S CA -0.398 58.105 58.200 0.505 0.000 0.982 179 S CB 0.939 64.368 63.200 0.381 0.000 1.093 179 S HN 1.382 nan 8.310 nan 0.000 0.472 180 S N 3.015 119.008 115.700 0.488 0.000 2.608 180 S HA 0.892 5.373 4.470 0.018 0.000 0.291 180 S C -0.434 174.155 174.600 -0.017 0.000 1.146 180 S CA -0.692 57.657 58.200 0.248 0.000 1.043 180 S CB 1.689 65.045 63.200 0.261 0.000 1.037 180 S HN 1.109 nan 8.310 nan 0.000 0.520 181 V N 1.175 120.863 119.914 -0.377 0.000 3.007 181 V HA 0.806 4.937 4.120 0.018 0.000 0.311 181 V C -1.250 174.615 176.094 -0.381 0.000 1.120 181 V CA -0.195 61.745 62.300 -0.600 0.000 0.980 181 V CB 2.373 33.348 31.823 -1.414 0.000 1.033 181 V HN 1.165 nan 8.190 nan 0.000 0.429 182 T N 5.048 119.444 114.554 -0.263 0.000 2.921 182 T HA 0.707 5.068 4.350 0.018 0.000 0.297 182 T C -0.670 173.948 174.700 -0.136 0.000 1.013 182 T CA -0.274 61.727 62.100 -0.165 0.000 0.990 182 T CB 1.420 70.244 68.868 -0.072 0.000 1.023 182 T HN 1.194 nan 8.240 nan 0.000 0.447 183 V N 0.520 120.373 119.914 -0.102 0.000 3.158 183 V HA 0.901 5.032 4.120 0.018 0.000 0.311 183 V C -2.869 173.224 176.094 -0.001 0.000 1.181 183 V CA -3.053 59.219 62.300 -0.047 0.000 1.054 183 V CB 1.919 33.724 31.823 -0.030 0.000 1.085 183 V HN 0.609 nan 8.190 nan 0.000 0.446 184 P HA 0.292 nan 4.420 nan 0.000 0.277 184 P C 0.582 177.920 177.300 0.064 0.000 1.240 184 P CA -0.024 63.095 63.100 0.032 0.000 0.798 184 P CB 1.614 33.328 31.700 0.024 0.000 0.979 185 S N 1.217 116.956 115.700 0.065 0.000 2.423 185 S HA -0.139 4.342 4.470 0.018 0.000 0.238 185 S C 1.784 176.430 174.600 0.075 0.000 1.028 185 S CA 1.896 60.149 58.200 0.089 0.000 1.000 185 S CB -0.736 62.503 63.200 0.064 0.000 0.797 185 S HN 0.578 nan 8.310 nan 0.000 0.487 186 S N 0.746 116.476 115.700 0.050 0.000 2.453 186 S HA -0.030 4.451 4.470 0.018 0.000 0.231 186 S C 1.895 176.519 174.600 0.040 0.000 1.005 186 S CA 0.959 59.178 58.200 0.031 0.000 0.949 186 S CB -0.374 62.838 63.200 0.021 0.000 0.774 186 S HN 0.550 nan 8.310 nan 0.000 0.510 187 T N 0.100 114.697 114.554 0.073 0.000 2.809 187 T HA -0.002 4.359 4.350 0.018 0.000 0.260 187 T C 0.141 174.931 174.700 0.149 0.000 1.039 187 T CA 0.619 62.775 62.100 0.093 0.000 1.141 187 T CB -0.056 68.868 68.868 0.094 0.000 0.869 187 T HN 0.562 nan 8.240 nan 0.000 0.437 188 W N 3.716 125.008 121.300 -0.013 0.000 2.573 188 W HA 0.446 5.114 4.660 0.014 0.000 0.326 188 W C -2.384 174.134 176.519 -0.002 0.000 1.049 188 W CA -2.400 54.941 57.345 -0.007 0.000 1.220 188 W CB 1.474 30.924 29.460 -0.016 0.000 1.373 188 W HN -0.123 nan 8.180 nan 0.000 0.507 189 P HA 0.061 nan 4.420 nan 0.000 0.248 189 P C 0.563 177.615 177.300 -0.413 0.000 1.708 189 P CA 0.222 62.654 63.100 -1.112 0.000 1.062 189 P CB 0.267 31.028 31.700 -1.564 0.000 1.562 190 S N -1.083 114.499 115.700 -0.196 0.000 2.362 190 S HA -0.084 4.397 4.470 0.018 0.000 0.221 190 S C 1.119 175.695 174.600 -0.040 0.000 1.032 190 S CA 0.297 58.437 58.200 -0.100 0.000 0.973 190 S CB -0.684 62.482 63.200 -0.057 0.000 0.849 190 S HN 0.283 nan 8.310 nan 0.000 0.465 191 Q N 1.622 121.430 119.800 0.013 0.000 2.256 191 Q HA 0.288 4.639 4.340 0.018 0.000 0.254 191 Q C -1.067 175.007 176.000 0.124 0.000 0.916 191 Q CA -0.276 55.563 55.803 0.060 0.000 0.932 191 Q CB 0.820 29.601 28.738 0.071 0.000 1.207 191 Q HN 0.235 nan 8.270 nan 0.000 0.426 192 T N 2.718 117.341 114.554 0.114 0.000 2.902 192 T HA 0.134 4.495 4.350 0.018 0.000 0.301 192 T C -0.600 174.226 174.700 0.209 0.000 1.012 192 T CA 0.002 62.200 62.100 0.163 0.000 1.151 192 T CB 0.321 69.258 68.868 0.115 0.000 0.946 192 T HN 0.368 nan 8.240 nan 0.000 0.542 193 V N 5.201 125.286 119.914 0.285 0.000 2.349 193 V HA 0.345 4.476 4.120 0.018 0.000 0.284 193 V C 0.291 176.550 176.094 0.274 0.000 1.014 193 V CA -0.703 61.744 62.300 0.245 0.000 0.826 193 V CB 1.712 33.627 31.823 0.153 0.000 1.009 193 V HN 0.961 nan 8.190 nan 0.000 0.431 194 T N 3.219 117.934 114.554 0.268 0.000 2.925 194 T HA 0.350 4.711 4.350 0.018 0.000 0.285 194 T C -0.433 174.388 174.700 0.202 0.000 1.021 194 T CA -0.346 61.882 62.100 0.213 0.000 1.042 194 T CB 1.733 70.672 68.868 0.118 0.000 1.037 194 T HN 0.678 nan 8.240 nan 0.000 0.481 195 c N 2.844 121.445 118.600 0.001 0.000 2.273 195 c HA 0.631 5.212 4.570 0.018 0.000 0.328 195 c C 0.195 174.108 174.090 -0.296 0.000 1.275 195 c CA -0.427 55.664 56.329 -0.398 0.000 1.704 195 c CB -0.967 41.295 42.510 -0.412 0.000 2.326 195 c HN 0.856 nan 8.230 nan 0.000 0.517 196 S N 4.647 120.132 115.700 -0.358 0.000 2.448 196 S HA 0.568 5.049 4.470 0.018 0.000 0.320 196 S C -0.473 173.977 174.600 -0.251 0.000 1.071 196 S CA -0.466 57.599 58.200 -0.225 0.000 1.113 196 S CB 1.051 64.160 63.200 -0.152 0.000 0.972 196 S HN 0.668 nan 8.310 nan 0.000 0.465 197 V N 2.305 122.097 119.914 -0.202 0.000 2.628 197 V HA 0.916 5.047 4.120 0.018 0.000 0.306 197 V C -0.154 175.852 176.094 -0.146 0.000 1.045 197 V CA -0.707 61.475 62.300 -0.197 0.000 0.905 197 V CB 1.792 33.489 31.823 -0.210 0.000 0.997 197 V HN 0.909 nan 8.190 nan 0.000 0.436 198 A N 2.404 125.139 122.820 -0.142 0.000 2.398 198 A HA 0.751 5.082 4.320 0.018 0.000 0.301 198 A C -1.367 176.170 177.584 -0.078 0.000 1.041 198 A CA -0.450 51.527 52.037 -0.100 0.000 0.711 198 A CB 1.181 20.125 19.000 -0.093 0.000 1.240 198 A HN 0.998 nan 8.150 nan 0.000 0.420 199 H N 3.780 122.744 119.070 -0.177 0.000 2.791 199 H HA 0.463 5.029 4.556 0.015 0.000 0.272 199 H C -2.485 172.775 175.328 -0.114 0.000 1.188 199 H CA -2.024 53.911 56.048 -0.188 0.000 1.436 199 H CB 1.486 31.127 29.762 -0.200 0.000 1.467 199 H HN 0.320 nan 8.280 nan 0.000 0.500 200 P HA -0.184 nan 4.420 nan 0.000 0.216 200 P C 1.331 178.450 177.300 -0.301 0.000 1.150 200 P CA 1.962 64.921 63.100 -0.235 0.000 0.843 200 P CB 0.245 31.831 31.700 -0.188 0.000 0.787 201 A N 0.065 122.561 122.820 -0.541 0.000 1.917 201 A HA -0.201 4.130 4.320 0.018 0.000 0.219 201 A C 2.142 179.588 177.584 -0.230 0.000 1.182 201 A CA 2.491 54.282 52.037 -0.411 0.000 0.633 201 A CB -1.444 17.245 19.000 -0.518 0.000 0.819 201 A HN 0.376 nan 8.150 nan 0.000 0.448 202 S N -2.570 113.004 115.700 -0.211 0.000 2.554 202 S HA 0.323 4.805 4.470 0.018 0.000 0.226 202 S C 0.596 175.195 174.600 -0.002 0.000 0.980 202 S CA 0.738 58.950 58.200 0.020 0.000 0.939 202 S CB -0.105 63.236 63.200 0.234 0.000 0.832 202 S HN 0.733 nan 8.310 nan 0.000 0.486 203 S N 1.417 117.080 115.700 -0.060 0.000 3.521 203 S HA -0.150 4.331 4.470 0.018 0.000 0.328 203 S C 0.431 175.019 174.600 -0.020 0.000 1.165 203 S CA 1.138 59.312 58.200 -0.044 0.000 0.941 203 S CB -2.488 60.694 63.200 -0.030 0.000 0.951 203 S HN 1.111 nan 8.310 nan 0.000 0.539 204 T N -0.778 113.776 114.554 0.000 0.000 2.837 204 T HA 0.631 4.992 4.350 0.018 0.000 0.285 204 T C -0.268 174.419 174.700 -0.021 0.000 0.984 204 T CA -0.167 61.935 62.100 0.003 0.000 1.049 204 T CB 2.040 70.924 68.868 0.026 0.000 0.947 204 T HN 0.187 nan 8.240 nan 0.000 0.472 205 T N 2.081 116.615 114.554 -0.034 0.000 3.050 205 T HA 0.542 4.903 4.350 0.018 0.000 0.310 205 T C -0.964 173.706 174.700 -0.050 0.000 0.978 205 T CA -0.524 61.546 62.100 -0.050 0.000 1.013 205 T CB 0.517 69.357 68.868 -0.046 0.000 1.000 205 T HN 1.178 nan 8.240 nan 0.000 0.447 206 V N 2.444 122.317 119.914 -0.068 0.000 2.789 206 V HA 0.746 4.878 4.120 0.018 0.000 0.311 206 V C -1.208 174.840 176.094 -0.075 0.000 1.073 206 V CA -0.773 61.489 62.300 -0.062 0.000 0.921 206 V CB 2.347 34.131 31.823 -0.064 0.000 1.009 206 V HN 0.800 nan 8.190 nan 0.000 0.426 207 D N 3.300 123.669 120.400 -0.051 0.000 2.217 207 D HA 0.510 5.161 4.640 0.018 0.000 0.243 207 D C -0.999 175.285 176.300 -0.025 0.000 1.054 207 D CA -0.401 53.570 54.000 -0.048 0.000 0.838 207 D CB 2.373 43.160 40.800 -0.023 0.000 1.162 207 D HN 0.569 nan 8.370 nan 0.000 0.472 208 K N 2.282 122.666 120.400 -0.027 0.000 2.621 208 K HA 0.144 4.475 4.320 0.018 0.000 0.233 208 K C -0.520 176.121 176.600 0.070 0.000 0.972 208 K CA -0.757 55.541 56.287 0.017 0.000 0.988 208 K CB 0.768 33.268 32.500 0.001 0.000 1.187 208 K HN 0.273 nan 8.250 nan 0.000 0.471 209 K N 3.339 123.799 120.400 0.100 0.000 2.295 209 K HA 0.225 4.556 4.320 0.018 0.000 0.270 209 K C -0.536 176.178 176.600 0.189 0.000 1.011 209 K CA -0.381 56.000 56.287 0.157 0.000 0.953 209 K CB 0.679 33.270 32.500 0.152 0.000 0.956 209 K HN 0.344 nan 8.250 nan 0.000 0.477 210 L N 3.648 125.016 121.223 0.242 0.000 2.356 210 L HA 0.164 4.515 4.340 0.018 0.000 0.282 210 L C 0.125 177.255 176.870 0.433 0.000 1.132 210 L CA -0.504 54.484 54.840 0.247 0.000 0.923 210 L CB 0.122 42.225 42.059 0.073 0.000 1.278 210 L HN 0.591 nan 8.230 nan 0.000 0.436 211 E N 4.791 125.183 120.200 0.319 0.000 2.354 211 E HA 0.252 4.613 4.350 0.018 0.000 0.269 211 E C -2.111 174.721 176.600 0.385 0.000 1.036 211 E CA -1.569 55.006 56.400 0.293 0.000 0.876 211 E CB 0.696 30.494 29.700 0.164 0.000 1.009 211 E HN 0.305 nan 8.360 nan 0.000 0.416 212 P HA 0.173 nan 4.420 nan 0.000 0.277 212 P C 0.030 177.434 177.300 0.174 0.000 1.240 212 P CA -0.294 62.995 63.100 0.314 0.000 0.798 212 P CB 1.380 33.015 31.700 -0.108 0.000 0.979 213 K N 0.392 120.899 120.400 0.179 0.000 2.098 213 K HA -0.018 4.313 4.320 0.018 0.000 0.203 213 K C 1.260 177.900 176.600 0.066 0.000 1.051 213 K CA 1.094 57.444 56.287 0.105 0.000 0.957 213 K CB 0.059 32.617 32.500 0.097 0.000 0.738 213 K HN 0.654 nan 8.250 nan 0.000 0.447 214 D N -0.354 120.085 120.400 0.066 0.000 2.463 214 D HA 0.159 4.810 4.640 0.018 0.000 0.247 214 D C 0.556 176.852 176.300 -0.007 0.000 1.240 214 D CA -0.259 53.760 54.000 0.031 0.000 1.151 214 D CB 0.431 41.255 40.800 0.040 0.000 1.180 214 D HN 0.244 nan 8.370 nan 0.000 0.532 215 C N 0.000 119.288 119.300 -0.019 0.000 2.653 215 C HA 0.000 4.471 4.460 0.018 0.000 0.325 215 C CA 0.000 58.985 59.018 -0.055 0.000 1.963 215 C CB 0.000 27.711 27.740 -0.049 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568