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 1stf_1_E DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSXWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.195 176.117 0.130 0.000 1.063 1 I CA 0.000 61.383 61.300 0.138 0.000 1.566 1 I CB 0.000 38.109 38.000 0.182 0.000 1.214 2 P HA 0.338 nan 4.420 nan 0.000 0.274 2 P C 0.222 177.601 177.300 0.130 0.000 1.260 2 P CA -0.332 62.818 63.100 0.083 0.000 0.793 2 P CB 0.702 32.397 31.700 -0.007 0.000 1.048 3 E N -1.267 118.987 120.200 0.090 0.000 2.158 3 E HA -0.062 4.287 4.350 -0.000 0.000 0.191 3 E C -0.279 176.201 176.600 -0.201 0.000 0.982 3 E CA 0.896 57.308 56.400 0.020 0.000 0.823 3 E CB 0.051 29.801 29.700 0.083 0.000 0.766 3 E HN 0.423 nan 8.360 nan 0.000 0.468 4 Y N -0.655 119.529 120.300 -0.193 0.000 2.391 4 Y HA 0.351 4.901 4.550 -0.000 0.000 0.341 4 Y C -0.513 175.033 175.900 -0.589 0.000 0.965 4 Y CA -0.846 57.022 58.100 -0.387 0.000 1.067 4 Y CB 1.929 40.261 38.460 -0.213 0.000 1.199 4 Y HN -0.348 nan 8.280 nan 0.000 0.450 5 V N 2.727 122.179 119.914 -0.769 0.000 2.656 5 V HA 0.455 4.575 4.120 -0.000 0.000 0.307 5 V C -1.291 174.525 176.094 -0.464 0.000 1.051 5 V CA -0.717 61.170 62.300 -0.687 0.000 0.893 5 V CB 2.024 33.340 31.823 -0.845 0.000 0.999 5 V HN 0.720 nan 8.190 nan 0.000 0.426 6 D N 2.412 122.559 120.400 -0.422 0.000 2.336 6 D HA 0.281 4.921 4.640 -0.000 0.000 0.248 6 D C 0.123 176.282 176.300 -0.235 0.000 1.326 6 D CA -0.451 53.413 54.000 -0.227 0.000 0.973 6 D CB 0.878 41.613 40.800 -0.108 0.000 1.255 6 D HN 0.482 nan 8.370 nan 0.000 0.558 7 W N 2.454 123.749 121.300 -0.009 0.000 2.525 7 W HA -0.002 4.658 4.660 -0.001 0.000 0.259 7 W C 2.122 178.647 176.519 0.010 0.000 1.253 7 W CA -0.025 57.323 57.345 0.005 0.000 1.262 7 W CB 0.251 29.729 29.460 0.029 0.000 1.122 7 W HN 0.286 nan 8.180 nan 0.000 0.607 8 R N 0.127 120.732 120.500 0.175 0.000 2.073 8 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 8 R C 1.917 178.248 176.300 0.052 0.000 1.134 8 R CA 1.398 57.556 56.100 0.098 0.000 0.952 8 R CB -0.659 29.636 30.300 -0.007 0.000 0.850 8 R HN 0.329 nan 8.270 nan 0.000 0.433 9 Q N 0.424 120.220 119.800 -0.007 0.000 2.437 9 Q HA -0.098 4.242 4.340 -0.000 0.000 0.210 9 Q C 0.627 176.615 176.000 -0.020 0.000 0.972 9 Q CA 1.034 56.815 55.803 -0.038 0.000 0.903 9 Q CB 0.227 28.912 28.738 -0.088 0.000 0.967 9 Q HN 0.186 nan 8.270 nan 0.000 0.486 10 K N -0.874 119.542 120.400 0.027 0.000 2.498 10 K HA 0.201 4.521 4.320 -0.000 0.000 0.207 10 K C 0.550 177.241 176.600 0.152 0.000 1.033 10 K CA 0.351 56.687 56.287 0.081 0.000 1.138 10 K CB 0.900 33.446 32.500 0.076 0.000 0.860 10 K HN 0.191 nan 8.250 nan 0.000 0.490 11 G N 0.803 109.675 108.800 0.120 0.000 2.155 11 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 11 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 11 G C 0.784 175.761 174.900 0.129 0.000 0.983 11 G CA 0.373 45.535 45.100 0.103 0.000 0.676 11 G HN 0.439 nan 8.290 nan 0.000 0.528 12 A N -1.009 121.928 122.820 0.195 0.000 2.275 12 A HA 0.660 4.980 4.320 -0.000 0.000 0.212 12 A C 0.793 178.451 177.584 0.123 0.000 1.201 12 A CA 1.113 53.245 52.037 0.157 0.000 0.843 12 A CB 0.536 19.639 19.000 0.172 0.000 0.873 12 A HN 1.028 nan 8.150 nan 0.000 0.492 13 V N 1.204 121.207 119.914 0.147 0.000 2.531 13 V HA 0.399 4.518 4.120 -0.000 0.000 0.301 13 V C 0.466 176.638 176.094 0.129 0.000 1.034 13 V CA -0.255 62.136 62.300 0.152 0.000 0.865 13 V CB 1.462 33.419 31.823 0.222 0.000 0.995 13 V HN 0.473 nan 8.190 nan 0.000 0.424 14 T N 3.600 118.217 114.554 0.105 0.000 2.824 14 T HA 0.569 4.918 4.350 -0.000 0.000 0.277 14 T C -2.495 172.269 174.700 0.106 0.000 0.975 14 T CA -1.822 60.325 62.100 0.079 0.000 0.966 14 T CB 1.388 70.279 68.868 0.038 0.000 1.054 14 T HN 0.414 nan 8.240 nan 0.000 0.533 15 P HA 0.214 nan 4.420 nan 0.000 0.270 15 P C -0.490 176.873 177.300 0.105 0.000 1.223 15 P CA -0.555 62.611 63.100 0.109 0.000 0.785 15 P CB 0.215 31.963 31.700 0.080 0.000 0.923 16 V N 3.292 123.276 119.914 0.116 0.000 2.529 16 V HA 0.022 4.141 4.120 -0.000 0.000 0.292 16 V C 0.859 176.999 176.094 0.077 0.000 1.028 16 V CA 0.590 62.930 62.300 0.066 0.000 1.074 16 V CB -0.361 31.497 31.823 0.057 0.000 0.958 16 V HN 0.471 nan 8.190 nan 0.000 0.481 17 K N 3.487 123.935 120.400 0.079 0.000 2.303 17 K HA 0.511 4.831 4.320 -0.000 0.000 0.233 17 K C -0.437 176.189 176.600 0.043 0.000 1.046 17 K CA -0.985 55.370 56.287 0.113 0.000 0.895 17 K CB 1.015 33.664 32.500 0.248 0.000 1.220 17 K HN 0.543 nan 8.250 nan 0.000 0.470 18 N N 1.479 120.186 118.700 0.012 0.000 2.430 18 N HA 0.041 4.781 4.740 -0.000 0.000 0.290 18 N C 0.139 175.497 175.510 -0.253 0.000 1.063 18 N CA -0.092 52.911 53.050 -0.078 0.000 0.883 18 N CB 1.553 40.057 38.487 0.029 0.000 1.465 18 N HN 0.560 nan 8.380 nan 0.000 0.493 19 Q N 2.465 121.948 119.800 -0.529 0.000 2.432 19 Q HA 0.224 4.564 4.340 -0.000 0.000 0.205 19 Q C 1.035 176.989 176.000 -0.077 0.000 0.945 19 Q CA 0.557 55.923 55.803 -0.727 0.000 0.924 19 Q CB 0.127 28.326 28.738 -0.897 0.000 1.016 19 Q HN 0.730 nan 8.270 nan 0.000 0.503 20 G N 1.861 110.633 108.800 -0.047 0.000 2.527 20 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.268 20 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.268 20 G C 0.540 175.419 174.900 -0.035 0.000 1.175 20 G CA 0.628 45.732 45.100 0.008 0.000 0.962 20 G HN 0.765 nan 8.290 nan 0.000 0.560 21 S N -1.195 114.504 115.700 -0.002 0.000 2.572 21 S HA 0.434 4.903 4.470 -0.000 0.000 0.228 21 S C 0.830 175.440 174.600 0.017 0.000 0.963 21 S CA 0.864 59.053 58.200 -0.020 0.000 0.939 21 S CB -0.220 62.967 63.200 -0.022 0.000 0.804 21 S HN 1.625 nan 8.310 nan 0.000 0.480 22 c N 2.167 120.803 118.600 0.060 0.000 2.365 22 c HA 0.787 5.357 4.570 -0.000 0.000 0.351 22 c C 1.403 175.557 174.090 0.106 0.000 1.240 22 c CA -0.407 55.984 56.329 0.102 0.000 2.062 22 c CB -0.058 42.551 42.510 0.165 0.000 2.387 22 c HN 0.596 nan 8.230 nan 0.000 0.537 23 G N 4.943 113.828 108.800 0.141 0.000 3.284 23 G HA2 0.372 4.331 3.960 -0.000 0.000 0.251 23 G HA3 0.372 4.331 3.960 -0.000 0.000 0.251 23 G C 0.423 175.487 174.900 0.273 0.000 0.913 23 G CA 0.425 45.639 45.100 0.190 0.000 1.947 23 G HN 1.063 nan 8.290 nan 0.000 0.635 27 A N 1.583 123.922 122.820 -0.802 0.000 1.873 27 A HA 0.033 4.352 4.320 -0.000 0.000 0.215 27 A C 1.770 179.107 177.584 -0.411 0.000 1.186 27 A CA 2.036 53.623 52.037 -0.750 0.000 0.616 27 A CB -1.210 17.164 19.000 -1.043 0.000 0.823 27 A HN 0.134 nan 8.150 nan 0.000 0.442 28 F N 0.184 119.892 119.950 -0.403 0.000 2.102 28 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 28 F C 3.015 178.708 175.800 -0.178 0.000 1.105 28 F CA 1.567 59.401 58.000 -0.277 0.000 1.239 28 F CB -0.716 38.115 39.000 -0.280 0.000 0.991 28 F HN 0.252 nan 8.300 nan 0.000 0.474 29 S N -0.144 115.565 115.700 0.015 0.000 2.359 29 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 29 S C 2.333 176.939 174.600 0.010 0.000 1.035 29 S CA 1.284 59.487 58.200 0.005 0.000 1.018 29 S CB -0.672 62.536 63.200 0.013 0.000 0.876 29 S HN 0.309 nan 8.310 nan 0.000 0.448 30 A N 0.902 123.720 122.820 -0.004 0.000 1.865 30 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 30 A C 2.372 179.930 177.584 -0.043 0.000 1.191 30 A CA 1.969 54.000 52.037 -0.010 0.000 0.623 30 A CB -1.281 17.706 19.000 -0.023 0.000 0.826 30 A HN 0.464 nan 8.150 nan 0.000 0.444 31 V N -0.158 119.699 119.914 -0.095 0.000 2.380 31 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 31 V C 2.572 178.657 176.094 -0.016 0.000 1.063 31 V CA 2.071 64.322 62.300 -0.081 0.000 1.055 31 V CB -0.719 30.996 31.823 -0.181 0.000 0.657 31 V HN 0.403 nan 8.190 nan 0.000 0.455 32 V N 0.658 120.564 119.914 -0.012 0.000 2.427 32 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 32 V C 2.754 178.857 176.094 0.015 0.000 1.051 32 V CA 2.412 64.724 62.300 0.020 0.000 1.048 32 V CB -1.154 30.689 31.823 0.033 0.000 0.666 32 V HN 0.839 nan 8.190 nan 0.000 0.456 33 T N -1.402 113.157 114.554 0.009 0.000 2.904 33 T HA -0.098 4.251 4.350 -0.000 0.000 0.267 33 T C 1.851 176.535 174.700 -0.026 0.000 1.059 33 T CA 1.128 63.226 62.100 -0.004 0.000 1.137 33 T CB -0.306 68.586 68.868 0.039 0.000 0.879 33 T HN 0.228 nan 8.240 nan 0.000 0.467 34 I N 2.342 122.897 120.570 -0.026 0.000 2.142 34 I HA -0.100 4.070 4.170 -0.000 0.000 0.240 34 I C 2.581 178.702 176.117 0.006 0.000 1.078 34 I CA 1.387 62.646 61.300 -0.068 0.000 1.343 34 I CB -1.501 36.411 38.000 -0.146 0.000 1.046 34 I HN 0.439 nan 8.210 nan 0.000 0.405 35 E N 0.765 121.039 120.200 0.123 0.000 2.153 35 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 35 E C 2.316 178.962 176.600 0.076 0.000 0.988 35 E CA 1.194 57.715 56.400 0.201 0.000 0.811 35 E CB -0.354 29.439 29.700 0.157 0.000 0.746 35 E HN 0.611 nan 8.360 nan 0.000 0.466 36 G N 1.382 110.173 108.800 -0.014 0.000 2.424 36 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 36 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 36 G C 1.550 176.349 174.900 -0.169 0.000 1.202 36 G CA 0.279 45.300 45.100 -0.131 0.000 0.793 36 G HN 0.124 nan 8.290 nan 0.000 0.534 37 I N 1.215 121.702 120.570 -0.139 0.000 2.335 37 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 37 I C 2.343 178.419 176.117 -0.070 0.000 1.129 37 I CA 0.407 61.632 61.300 -0.124 0.000 1.402 37 I CB -0.132 37.818 38.000 -0.084 0.000 1.069 37 I HN 0.055 nan 8.210 nan 0.000 0.424 38 I N 0.113 120.667 120.570 -0.026 0.000 2.353 38 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 38 I C 2.383 178.527 176.117 0.044 0.000 1.119 38 I CA 1.091 62.403 61.300 0.021 0.000 1.417 38 I CB -1.405 36.645 38.000 0.084 0.000 1.078 38 I HN 0.250 nan 8.210 nan 0.000 0.421 39 K N 1.569 121.994 120.400 0.042 0.000 2.025 39 K HA -0.101 4.218 4.320 -0.000 0.000 0.207 39 K C 2.112 178.726 176.600 0.024 0.000 1.049 39 K CA 1.314 57.628 56.287 0.045 0.000 0.933 39 K CB -0.308 32.219 32.500 0.045 0.000 0.714 39 K HN 0.256 nan 8.250 nan 0.000 0.438 40 I N 0.873 121.428 120.570 -0.026 0.000 2.286 40 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 40 I C 2.378 178.495 176.117 0.000 0.000 1.115 40 I CA 1.025 62.310 61.300 -0.025 0.000 1.392 40 I CB -0.059 37.856 38.000 -0.142 0.000 1.065 40 I HN 0.059 nan 8.210 nan 0.000 0.418 41 R N -0.047 120.449 120.500 -0.007 0.000 2.140 41 R HA 0.026 4.366 4.340 -0.000 0.000 0.213 41 R C 2.177 178.488 176.300 0.019 0.000 1.059 41 R CA 1.701 57.803 56.100 0.003 0.000 1.000 41 R CB -0.736 29.559 30.300 -0.008 0.000 0.910 41 R HN 0.438 nan 8.270 nan 0.000 0.455 42 T N -4.313 110.259 114.554 0.030 0.000 2.985 42 T HA 0.223 4.573 4.350 -0.000 0.000 0.254 42 T C 1.296 176.023 174.700 0.045 0.000 1.021 42 T CA 0.771 62.896 62.100 0.040 0.000 0.957 42 T CB 0.776 69.677 68.868 0.055 0.000 1.047 42 T HN 0.315 nan 8.240 nan 0.000 0.511 43 G N 1.306 110.134 108.800 0.047 0.000 2.176 43 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.253 43 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.253 43 G C -0.196 174.735 174.900 0.051 0.000 0.979 43 G CA -0.027 45.102 45.100 0.048 0.000 0.641 43 G HN 0.694 nan 8.290 nan 0.000 0.530 44 N N -0.341 118.396 118.700 0.061 0.000 2.342 44 N HA 0.616 5.355 4.740 -0.000 0.000 0.293 44 N C -0.946 174.608 175.510 0.074 0.000 1.026 44 N CA -0.731 52.358 53.050 0.064 0.000 0.857 44 N CB 2.026 40.562 38.487 0.082 0.000 1.256 44 N HN 0.143 nan 8.380 nan 0.000 0.484 45 L N 3.183 124.435 121.223 0.050 0.000 2.264 45 L HA 0.443 4.783 4.340 -0.000 0.000 0.287 45 L C -0.925 175.941 176.870 -0.006 0.000 1.039 45 L CA -0.299 54.566 54.840 0.042 0.000 0.829 45 L CB -0.091 41.990 42.059 0.037 0.000 1.211 45 L HN 0.549 nan 8.230 nan 0.000 0.427 46 N N 3.593 122.278 118.700 -0.027 0.000 2.457 46 N HA 0.424 5.164 4.740 -0.000 0.000 0.290 46 N C -1.115 174.210 175.510 -0.309 0.000 1.232 46 N CA -0.701 52.222 53.050 -0.212 0.000 0.852 46 N CB 1.605 39.914 38.487 -0.297 0.000 1.313 46 N HN 0.558 nan 8.380 nan 0.000 0.522 47 Q N 0.808 120.385 119.800 -0.372 0.000 2.307 47 Q HA 0.383 4.723 4.340 -0.000 0.000 0.262 47 Q C -1.121 174.638 176.000 -0.401 0.000 0.961 47 Q CA -0.457 55.173 55.803 -0.288 0.000 0.882 47 Q CB 1.190 29.844 28.738 -0.139 0.000 1.264 47 Q HN 0.475 nan 8.270 nan 0.000 0.446 48 Y N -0.085 120.252 120.300 0.063 0.000 2.496 48 Y HA 0.261 4.811 4.550 -0.000 0.000 0.331 48 Y C 0.534 176.401 175.900 -0.055 0.000 1.140 48 Y CA -0.963 57.162 58.100 0.042 0.000 1.166 48 Y CB 1.699 40.153 38.460 -0.010 0.000 1.249 48 Y HN 0.432 nan 8.280 nan 0.000 0.479 49 S N 1.155 116.919 115.700 0.107 0.000 2.430 49 S HA 0.093 4.563 4.470 -0.000 0.000 0.282 49 S C 0.555 175.024 174.600 -0.219 0.000 1.186 49 S CA -0.565 57.600 58.200 -0.058 0.000 1.060 49 S CB 0.173 63.346 63.200 -0.045 0.000 0.966 49 S HN 0.691 nan 8.310 nan 0.000 0.501 50 E N 3.478 123.459 120.200 -0.365 0.000 2.106 50 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 50 E C 1.888 178.260 176.600 -0.379 0.000 0.984 50 E CA 1.030 57.095 56.400 -0.558 0.000 0.806 50 E CB -0.139 28.831 29.700 -1.216 0.000 0.750 50 E HN 0.785 nan 8.360 nan 0.000 0.458 51 Q N 0.976 120.638 119.800 -0.231 0.000 2.167 51 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 51 Q C 1.931 177.623 176.000 -0.514 0.000 0.970 51 Q CA 1.684 57.377 55.803 -0.183 0.000 0.855 51 Q CB -0.020 28.692 28.738 -0.043 0.000 0.911 51 Q HN 0.403 nan 8.270 nan 0.000 0.438 52 E N -0.494 119.196 120.200 -0.851 0.000 2.072 52 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 52 E C 1.729 178.152 176.600 -0.295 0.000 0.985 52 E CA 1.179 57.083 56.400 -0.826 0.000 0.801 52 E CB -0.126 29.211 29.700 -0.605 0.000 0.750 52 E HN 0.484 nan 8.360 nan 0.000 0.452 53 L N 0.440 121.515 121.223 -0.247 0.000 2.093 53 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 53 L C 2.605 179.480 176.870 0.007 0.000 1.085 53 L CA 0.348 55.122 54.840 -0.109 0.000 0.755 53 L CB -0.440 41.522 42.059 -0.162 0.000 0.904 53 L HN 0.277 nan 8.230 nan 0.000 0.435 54 L N 0.236 121.385 121.223 -0.123 0.000 1.989 54 L HA -0.239 4.100 4.340 -0.000 0.000 0.211 54 L C 2.048 179.001 176.870 0.138 0.000 1.071 54 L CA 1.985 56.849 54.840 0.039 0.000 0.749 54 L CB -0.594 41.443 42.059 -0.036 0.000 0.890 54 L HN 0.190 nan 8.230 nan 0.000 0.431 55 D N -1.296 119.128 120.400 0.039 0.000 2.144 55 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 55 D C 2.062 178.404 176.300 0.070 0.000 0.978 55 D CA 1.634 55.673 54.000 0.064 0.000 0.833 55 D CB -0.230 40.617 40.800 0.077 0.000 0.961 55 D HN 0.455 nan 8.370 nan 0.000 0.470 56 c N 0.086 118.716 118.600 0.050 0.000 3.019 56 c HA 0.120 4.690 4.570 -0.000 0.000 0.295 56 c C 0.787 174.880 174.090 0.005 0.000 1.256 56 c CA -0.874 55.473 56.329 0.030 0.000 1.706 56 c CB 0.052 42.575 42.510 0.023 0.000 2.153 56 c HN 0.136 nan 8.230 nan 0.000 0.618 57 D N 1.795 122.219 120.400 0.041 0.000 2.352 57 D HA 0.099 4.739 4.640 -0.000 0.000 0.245 57 D C 1.085 177.330 176.300 -0.092 0.000 1.224 57 D CA 0.004 53.989 54.000 -0.024 0.000 0.879 57 D CB 0.552 41.376 40.800 0.040 0.000 1.057 57 D HN 0.486 nan 8.370 nan 0.000 0.491 58 R N 2.491 122.926 120.500 -0.109 0.000 2.334 58 R HA 0.249 4.589 4.340 -0.000 0.000 0.220 58 R C 1.304 177.494 176.300 -0.184 0.000 0.917 58 R CA 0.098 56.128 56.100 -0.118 0.000 1.073 58 R CB 0.232 30.494 30.300 -0.063 0.000 1.056 58 R HN 0.170 nan 8.270 nan 0.000 0.506 59 R N 0.192 120.537 120.500 -0.260 0.000 2.280 59 R HA 0.236 4.576 4.340 -0.000 0.000 0.195 59 R C -0.072 175.929 176.300 -0.498 0.000 0.935 59 R CA 0.137 56.047 56.100 -0.316 0.000 1.033 59 R CB 0.590 30.675 30.300 -0.358 0.000 0.964 59 R HN 0.054 nan 8.270 nan 0.000 0.489 60 S N -0.691 114.630 115.700 -0.630 0.000 2.718 60 S HA 0.324 4.794 4.470 -0.000 0.000 0.300 60 S C -0.608 173.432 174.600 -0.934 0.000 1.117 60 S CA -0.579 57.020 58.200 -1.002 0.000 1.002 60 S CB 0.773 63.175 63.200 -1.330 0.000 1.092 60 S HN 0.137 nan 8.310 nan 0.000 0.542 61 Y N 1.070 121.209 120.300 -0.269 0.000 2.736 61 Y HA 0.424 4.974 4.550 -0.000 0.000 0.293 61 Y C 1.408 177.334 175.900 0.043 0.000 1.062 61 Y CA -0.062 57.990 58.100 -0.079 0.000 1.247 61 Y CB -0.302 38.112 38.460 -0.078 0.000 1.200 61 Y HN 1.012 nan 8.280 nan 0.000 0.552 62 G N 0.308 109.227 108.800 0.199 0.000 2.596 62 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.304 62 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.304 62 G C 1.088 176.244 174.900 0.428 0.000 1.189 62 G CA 0.455 45.765 45.100 0.351 0.000 0.986 62 G HN 0.393 nan 8.290 nan 0.000 0.548 63 c N 1.143 119.909 118.600 0.275 0.000 2.576 63 c HA 0.272 4.842 4.570 -0.000 0.000 0.267 63 c C 2.023 176.240 174.090 0.212 0.000 1.364 63 c CA 0.794 57.267 56.329 0.240 0.000 1.723 63 c CB -1.253 41.349 42.510 0.153 0.000 1.778 63 c HN 0.654 nan 8.230 nan 0.000 0.572 64 N N 0.840 119.666 118.700 0.210 0.000 2.276 64 N HA 0.301 5.040 4.740 -0.000 0.000 0.212 64 N C 0.486 176.087 175.510 0.153 0.000 1.127 64 N CA 0.957 54.094 53.050 0.146 0.000 0.834 64 N CB 0.024 38.582 38.487 0.119 0.000 1.014 64 N HN 0.556 nan 8.380 nan 0.000 0.491 65 G N -2.076 106.857 108.800 0.221 0.000 2.555 65 G HA2 0.407 4.367 3.960 -0.000 0.000 0.686 65 G HA3 0.407 4.367 3.960 -0.000 0.000 0.686 65 G C -0.273 174.435 174.900 -0.320 0.000 1.275 65 G CA -0.421 44.735 45.100 0.092 0.000 0.871 65 G HN 0.651 nan 8.290 nan 0.000 0.603 66 G N -1.610 106.687 108.800 -0.838 0.000 2.327 66 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 66 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 66 G C -1.788 172.299 174.900 -1.356 0.000 1.290 66 G CA -0.207 43.945 45.100 -1.581 0.000 0.857 66 G HN 1.436 nan 8.290 nan 0.000 0.520 67 Y N -0.028 119.804 120.300 -0.780 0.000 2.364 67 Y HA 0.498 5.047 4.550 -0.001 0.000 0.340 67 Y C -1.639 174.148 175.900 -0.188 0.000 0.975 67 Y CA -2.039 55.869 58.100 -0.320 0.000 1.089 67 Y CB 2.535 40.736 38.460 -0.432 0.000 1.192 67 Y HN 0.281 nan 8.280 nan 0.000 0.454 68 P HA -0.158 nan 4.420 nan 0.000 0.218 68 P C 1.374 178.601 177.300 -0.122 0.000 1.149 68 P CA 1.374 64.540 63.100 0.110 0.000 0.817 68 P CB 0.069 31.884 31.700 0.192 0.000 0.785 69 W N 1.339 122.429 121.300 -0.350 0.000 2.381 69 W HA -0.132 4.528 4.660 -0.000 0.000 0.301 69 W C 1.996 178.325 176.519 -0.315 0.000 1.205 69 W CA 1.872 58.812 57.345 -0.676 0.000 1.285 69 W CB -1.491 27.166 29.460 -1.340 0.000 1.133 69 W HN -0.044 nan 8.180 nan 0.000 0.521 70 S N 0.634 115.374 115.700 -1.600 0.000 2.461 70 S HA 0.105 4.575 4.470 -0.000 0.000 0.228 70 S C 1.957 176.221 174.600 -0.560 0.000 1.005 70 S CA 0.875 58.259 58.200 -1.360 0.000 0.942 70 S CB -0.832 61.554 63.200 -1.357 0.000 0.776 70 S HN 0.419 nan 8.310 nan 0.000 0.514 71 A N 1.834 124.451 122.820 -0.339 0.000 1.929 71 A HA 0.319 4.639 4.320 -0.000 0.000 0.216 71 A C 2.198 179.705 177.584 -0.129 0.000 1.176 71 A CA 0.799 52.783 52.037 -0.088 0.000 0.628 71 A CB -0.658 18.437 19.000 0.159 0.000 0.816 71 A HN 0.517 nan 8.150 nan 0.000 0.444 72 L N -0.853 120.273 121.223 -0.162 0.000 2.217 72 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 72 L C 2.823 179.615 176.870 -0.130 0.000 1.107 72 L CA 0.752 55.521 54.840 -0.119 0.000 0.783 72 L CB -0.313 41.699 42.059 -0.079 0.000 0.919 72 L HN 0.406 nan 8.230 nan 0.000 0.442 73 Q N -0.238 119.456 119.800 -0.176 0.000 2.079 73 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 73 Q C 2.263 178.198 176.000 -0.107 0.000 0.974 73 Q CA 1.332 57.055 55.803 -0.133 0.000 0.840 73 Q CB -0.318 28.316 28.738 -0.172 0.000 0.898 73 Q HN 0.338 nan 8.270 nan 0.000 0.430 74 L N 0.313 121.474 121.223 -0.104 0.000 2.043 74 L HA -0.172 4.167 4.340 -0.000 0.000 0.212 74 L C 2.193 179.037 176.870 -0.044 0.000 1.075 74 L CA 1.524 56.356 54.840 -0.014 0.000 0.752 74 L CB -0.644 41.385 42.059 -0.049 0.000 0.891 74 L HN -0.024 nan 8.230 nan 0.000 0.432 75 V N -0.551 119.286 119.914 -0.129 0.000 2.809 75 V HA -0.122 3.997 4.120 -0.000 0.000 0.256 75 V C 2.487 178.459 176.094 -0.202 0.000 1.080 75 V CA 1.243 63.422 62.300 -0.201 0.000 1.102 75 V CB -0.959 30.743 31.823 -0.203 0.000 0.705 75 V HN 0.574 nan 8.190 nan 0.000 0.475 76 A N -1.248 121.476 122.820 -0.160 0.000 2.178 76 A HA -0.019 4.301 4.320 -0.000 0.000 0.211 76 A C 2.091 179.553 177.584 -0.203 0.000 1.157 76 A CA 0.614 52.557 52.037 -0.158 0.000 0.780 76 A CB -0.065 18.868 19.000 -0.112 0.000 0.828 76 A HN 0.564 nan 8.150 nan 0.000 0.476 77 Q N -2.365 117.287 119.800 -0.246 0.000 2.324 77 Q HA 0.087 4.426 4.340 -0.000 0.000 0.207 77 Q C 0.925 176.488 176.000 -0.728 0.000 0.928 77 Q CA 1.009 56.538 55.803 -0.456 0.000 0.890 77 Q CB 0.143 28.586 28.738 -0.491 0.000 1.001 77 Q HN 0.788 nan 8.270 nan 0.000 0.517 78 Y N -1.311 118.847 120.300 -0.237 0.000 3.127 78 Y HA 0.478 5.028 4.550 -0.000 0.000 0.196 78 Y C 0.963 176.481 175.900 -0.637 0.000 0.920 78 Y CA 0.470 58.365 58.100 -0.341 0.000 1.664 78 Y CB 0.568 38.820 38.460 -0.347 0.000 1.399 78 Y HN 0.077 nan 8.280 nan 0.000 0.435 79 G N -0.092 108.262 108.800 -0.742 0.000 2.356 79 G HA2 0.323 4.282 3.960 -0.000 0.000 0.288 79 G HA3 0.323 4.282 3.960 -0.000 0.000 0.288 79 G C -2.201 172.215 174.900 -0.806 0.000 1.302 79 G CA -0.524 44.087 45.100 -0.815 0.000 0.887 79 G HN 0.203 nan 8.290 nan 0.000 0.521 80 I N -0.363 119.920 120.570 -0.479 0.000 2.802 80 I HA 0.600 4.770 4.170 -0.000 0.000 0.298 80 I C -0.280 175.779 176.117 -0.096 0.000 1.176 80 I CA -0.990 60.190 61.300 -0.201 0.000 1.025 80 I CB 2.082 39.944 38.000 -0.230 0.000 1.243 80 I HN 0.735 nan 8.210 nan 0.000 0.424 81 H N 4.464 123.672 119.070 0.230 0.000 2.544 81 H HA 0.333 4.888 4.556 -0.000 0.000 0.365 81 H C -1.152 174.293 175.328 0.194 0.000 1.268 81 H CA 0.273 56.414 56.048 0.155 0.000 1.400 81 H CB 0.565 30.462 29.762 0.225 0.000 1.538 81 H HN 0.323 nan 8.280 nan 0.000 0.597 82 Y N 0.523 121.045 120.300 0.371 0.000 2.397 82 Y HA 0.013 4.563 4.550 -0.001 0.000 0.335 82 Y C 1.952 177.926 175.900 0.124 0.000 1.213 82 Y CA -0.163 58.025 58.100 0.146 0.000 1.391 82 Y CB 0.443 38.944 38.460 0.068 0.000 1.293 82 Y HN 0.591 nan 8.280 nan 0.000 0.557 83 R N 1.911 122.536 120.500 0.209 0.000 2.096 83 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 83 R C 1.816 178.189 176.300 0.121 0.000 1.127 83 R CA 1.768 57.934 56.100 0.110 0.000 0.968 83 R CB -0.214 30.096 30.300 0.016 0.000 0.861 83 R HN 0.938 nan 8.270 nan 0.000 0.440 84 N N -1.026 117.732 118.700 0.097 0.000 2.289 84 N HA -0.128 4.611 4.740 -0.000 0.000 0.184 84 N C 0.917 176.485 175.510 0.097 0.000 1.016 84 N CA 1.674 54.763 53.050 0.066 0.000 0.872 84 N CB -0.276 38.213 38.487 0.003 0.000 0.973 84 N HN 0.109 nan 8.380 nan 0.000 0.433 85 T N -0.889 113.763 114.554 0.163 0.000 2.937 85 T HA -0.077 4.273 4.350 -0.000 0.000 0.260 85 T C -0.161 174.616 174.700 0.127 0.000 1.051 85 T CA 0.711 62.891 62.100 0.133 0.000 1.141 85 T CB -0.150 68.839 68.868 0.202 0.000 0.879 85 T HN 0.281 nan 8.240 nan 0.000 0.459 86 Y N 3.121 123.442 120.300 0.036 0.000 2.662 86 Y HA 0.361 4.911 4.550 -0.000 0.000 0.358 86 Y C -2.881 173.034 175.900 0.025 0.000 1.041 86 Y CA -4.042 54.058 58.100 -0.001 0.000 1.184 86 Y CB 0.834 39.292 38.460 -0.003 0.000 1.114 86 Y HN 0.021 nan 8.280 nan 0.000 0.650 87 P HA 0.054 nan 4.420 nan 0.000 0.274 87 P C -0.730 176.671 177.300 0.169 0.000 1.231 87 P CA -0.121 63.078 63.100 0.165 0.000 0.790 87 P CB 1.161 32.927 31.700 0.110 0.000 0.951 88 Y N 1.597 121.915 120.300 0.031 0.000 2.544 88 Y HA 0.018 4.568 4.550 -0.000 0.000 0.330 88 Y C 1.354 177.287 175.900 0.056 0.000 1.136 88 Y CA 0.551 58.669 58.100 0.030 0.000 1.417 88 Y CB 0.350 38.846 38.460 0.060 0.000 1.229 88 Y HN 0.463 nan 8.280 nan 0.000 0.532 89 E N 3.018 122.865 120.200 -0.588 0.000 2.465 89 E HA 0.187 4.536 4.350 -0.000 0.000 0.209 89 E C 1.259 177.498 176.600 -0.602 0.000 0.951 89 E CA 0.424 56.563 56.400 -0.436 0.000 0.997 89 E CB 0.537 30.111 29.700 -0.210 0.000 1.025 89 E HN 1.034 nan 8.360 nan 0.000 0.500 90 G N 1.837 109.952 108.800 -1.143 0.000 2.143 90 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.249 90 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.249 90 G C -0.109 174.674 174.900 -0.194 0.000 0.981 90 G CA 0.485 45.224 45.100 -0.600 0.000 0.665 90 G HN 0.281 nan 8.290 nan 0.000 0.528 91 V N -0.553 119.249 119.914 -0.187 0.000 2.932 91 V HA 0.667 4.786 4.120 -0.000 0.000 0.307 91 V C -0.104 175.977 176.094 -0.021 0.000 1.147 91 V CA -0.408 61.860 62.300 -0.054 0.000 0.951 91 V CB 1.960 33.755 31.823 -0.046 0.000 1.031 91 V HN 0.465 nan 8.190 nan 0.000 0.426 92 Q N 5.745 125.567 119.800 0.038 0.000 2.286 92 Q HA 0.403 4.743 4.340 -0.000 0.000 0.267 92 Q C -0.157 175.874 176.000 0.051 0.000 1.028 92 Q CA -0.120 55.719 55.803 0.061 0.000 0.901 92 Q CB 0.650 29.450 28.738 0.103 0.000 1.183 92 Q HN 0.718 nan 8.270 nan 0.000 0.392 93 R N 2.120 122.643 120.500 0.037 0.000 3.067 93 R HA 0.272 4.612 4.340 -0.000 0.000 0.222 93 R C -0.512 175.826 176.300 0.063 0.000 1.551 93 R CA -0.794 55.332 56.100 0.044 0.000 1.034 93 R CB 0.121 30.405 30.300 -0.026 0.000 1.889 93 R HN 0.611 nan 8.270 nan 0.000 0.526 94 Y N -0.949 119.381 120.300 0.050 0.000 2.357 94 Y HA 0.192 4.741 4.550 -0.001 0.000 0.340 94 Y C 0.279 176.230 175.900 0.085 0.000 1.260 94 Y CA -1.529 56.601 58.100 0.050 0.000 1.425 94 Y CB 0.238 38.711 38.460 0.022 0.000 1.326 94 Y HN 0.413 nan 8.280 nan 0.000 0.580 95 c N 4.913 123.552 118.600 0.064 0.000 2.555 95 c HA 0.374 4.944 4.570 -0.000 0.000 0.385 95 c C 0.959 175.049 174.090 0.000 0.000 1.296 95 c CA -0.579 55.787 56.329 0.062 0.000 1.757 95 c CB -1.350 41.221 42.510 0.102 0.000 2.445 95 c HN 1.022 nan 8.230 nan 0.000 0.571 96 R N 3.620 124.068 120.500 -0.086 0.000 2.507 96 R HA 0.090 4.430 4.340 -0.000 0.000 0.298 96 R C 2.012 178.176 176.300 -0.227 0.000 0.999 96 R CA -0.088 55.831 56.100 -0.301 0.000 1.082 96 R CB 0.264 30.134 30.300 -0.717 0.000 1.246 96 R HN 0.762 nan 8.270 nan 0.000 0.553 97 S N 1.180 116.914 115.700 0.058 0.000 2.359 97 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 97 S C 1.756 176.320 174.600 -0.059 0.000 1.039 97 S CA 1.236 59.508 58.200 0.121 0.000 1.042 97 S CB -0.041 63.337 63.200 0.297 0.000 0.915 97 S HN 0.376 nan 8.310 nan 0.000 0.439 98 R N 1.277 121.758 120.500 -0.031 0.000 2.193 98 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 98 R C 1.693 177.944 176.300 -0.082 0.000 1.110 98 R CA 1.276 57.346 56.100 -0.050 0.000 0.988 98 R CB -0.285 30.010 30.300 -0.009 0.000 0.871 98 R HN 0.707 nan 8.270 nan 0.000 0.458 99 E N 0.417 120.550 120.200 -0.111 0.000 2.437 99 E HA 0.036 4.385 4.350 -0.000 0.000 0.195 99 E C 0.241 176.721 176.600 -0.200 0.000 1.029 99 E CA 0.011 56.339 56.400 -0.120 0.000 0.948 99 E CB 0.330 29.982 29.700 -0.081 0.000 1.082 99 E HN 0.088 nan 8.360 nan 0.000 0.456 100 K N 0.999 121.228 120.400 -0.286 0.000 2.537 100 K HA 0.239 4.558 4.320 -0.000 0.000 0.206 100 K C 0.573 177.027 176.600 -0.243 0.000 1.041 100 K CA 0.114 56.170 56.287 -0.385 0.000 1.090 100 K CB 1.318 33.388 32.500 -0.716 0.000 0.833 100 K HN 0.306 nan 8.250 nan 0.000 0.493 101 G N 2.899 111.631 108.800 -0.114 0.000 2.601 101 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 101 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 101 G C -2.610 172.317 174.900 0.044 0.000 1.294 101 G CA -0.872 44.213 45.100 -0.025 0.000 0.912 101 G HN 0.110 nan 8.290 nan 0.000 0.574 102 P HA 0.436 nan 4.420 nan 0.000 0.275 102 P C -0.423 176.791 177.300 -0.143 0.000 1.228 102 P CA -0.376 62.683 63.100 -0.069 0.000 0.786 102 P CB 0.208 31.900 31.700 -0.013 0.000 0.927 103 Y N 0.472 120.622 120.300 -0.250 0.000 2.811 103 Y HA 0.064 4.614 4.550 -0.000 0.000 0.334 103 Y C 2.030 177.712 175.900 -0.363 0.000 1.247 103 Y CA 0.493 58.224 58.100 -0.614 0.000 1.526 103 Y CB -0.393 37.844 38.460 -0.371 0.000 1.284 103 Y HN 0.479 nan 8.280 nan 0.000 0.586 104 A N 2.668 125.332 122.820 -0.260 0.000 1.969 104 A HA 0.345 4.664 4.320 -0.000 0.000 0.218 104 A C 1.094 178.577 177.584 -0.169 0.000 1.169 104 A CA 1.488 53.336 52.037 -0.316 0.000 0.635 104 A CB -0.323 18.099 19.000 -0.964 0.000 0.810 104 A HN 0.846 nan 8.150 nan 0.000 0.445 105 A N -1.938 120.766 122.820 -0.194 0.000 2.536 105 A HA 0.704 5.024 4.320 -0.000 0.000 0.293 105 A C -0.712 176.719 177.584 -0.257 0.000 1.119 105 A CA -0.250 51.666 52.037 -0.201 0.000 0.654 105 A CB 0.881 19.722 19.000 -0.264 0.000 1.291 105 A HN 0.260 nan 8.150 nan 0.000 0.439 106 K N -0.498 119.765 120.400 -0.230 0.000 2.556 106 K HA 0.671 4.991 4.320 -0.000 0.000 0.274 106 K C -0.904 175.582 176.600 -0.191 0.000 0.966 106 K CA 0.062 56.211 56.287 -0.230 0.000 0.865 106 K CB 2.104 34.499 32.500 -0.175 0.000 1.444 106 K HN 1.107 nan 8.250 nan 0.000 0.433 107 T N -1.446 113.001 114.554 -0.179 0.000 2.949 107 T HA 0.325 4.674 4.350 -0.000 0.000 0.287 107 T C 0.256 174.894 174.700 -0.104 0.000 1.034 107 T CA -0.648 61.374 62.100 -0.129 0.000 1.018 107 T CB 1.217 70.011 68.868 -0.123 0.000 1.135 107 T HN 0.480 nan 8.240 nan 0.000 0.532 108 D N 0.244 120.601 120.400 -0.072 0.000 2.213 108 D HA 0.302 4.942 4.640 -0.000 0.000 0.205 108 D C 1.179 177.444 176.300 -0.059 0.000 0.961 108 D CA 1.127 55.090 54.000 -0.061 0.000 0.853 108 D CB -0.052 40.725 40.800 -0.038 0.000 0.967 108 D HN 0.904 nan 8.370 nan 0.000 0.496 109 G N -1.076 107.694 108.800 -0.051 0.000 2.428 109 G HA2 0.434 4.394 3.960 -0.000 0.000 0.305 109 G HA3 0.434 4.394 3.960 -0.000 0.000 0.305 109 G C -1.896 172.980 174.900 -0.040 0.000 1.260 109 G CA -0.502 44.571 45.100 -0.045 0.000 0.853 109 G HN -0.046 nan 8.290 nan 0.000 0.480 110 V N 0.229 120.123 119.914 -0.034 0.000 2.709 110 V HA 0.739 4.859 4.120 -0.000 0.000 0.308 110 V C -0.146 175.884 176.094 -0.107 0.000 1.062 110 V CA -0.834 61.441 62.300 -0.042 0.000 0.901 110 V CB 1.688 33.533 31.823 0.036 0.000 1.003 110 V HN 0.765 nan 8.190 nan 0.000 0.425 111 R N 1.737 122.021 120.500 -0.361 0.000 2.832 111 R HA 0.591 4.931 4.340 -0.000 0.000 0.271 111 R C -0.907 175.144 176.300 -0.415 0.000 0.996 111 R CA -0.815 55.024 56.100 -0.434 0.000 0.977 111 R CB 2.449 32.407 30.300 -0.570 0.000 1.168 111 R HN 0.769 nan 8.270 nan 0.000 0.482 112 Q N 1.608 121.261 119.800 -0.245 0.000 2.293 112 Q HA 0.308 4.648 4.340 -0.000 0.000 0.261 112 Q C -0.879 174.975 176.000 -0.244 0.000 0.960 112 Q CA -0.654 54.909 55.803 -0.400 0.000 0.882 112 Q CB 1.827 30.322 28.738 -0.404 0.000 1.275 112 Q HN 0.344 nan 8.270 nan 0.000 0.445 113 V N 3.517 123.298 119.914 -0.221 0.000 2.811 113 V HA 0.001 4.121 4.120 -0.000 0.000 0.302 113 V C 0.344 176.348 176.094 -0.149 0.000 1.063 113 V CA -0.234 62.030 62.300 -0.061 0.000 1.088 113 V CB 1.206 33.016 31.823 -0.022 0.000 0.982 113 V HN 0.822 nan 8.190 nan 0.000 0.485 114 Q N 6.046 125.790 119.800 -0.094 0.000 2.239 114 Q HA 0.077 4.417 4.340 -0.000 0.000 0.286 114 Q C -2.130 173.775 176.000 -0.158 0.000 1.102 114 Q CA -1.159 54.576 55.803 -0.114 0.000 0.936 114 Q CB 0.661 29.356 28.738 -0.073 0.000 1.127 114 Q HN 0.526 nan 8.270 nan 0.000 0.380 115 P HA -0.081 nan 4.420 nan 0.000 0.272 115 P C -0.957 176.159 177.300 -0.308 0.000 1.240 115 P CA 0.062 62.906 63.100 -0.426 0.000 0.791 115 P CB 0.278 31.550 31.700 -0.713 0.000 0.978 116 Y N -2.640 117.698 120.300 0.064 0.000 3.825 116 Y HA -0.209 4.341 4.550 -0.000 0.000 0.221 116 Y C 0.420 176.341 175.900 0.036 0.000 1.195 116 Y CA 0.499 58.648 58.100 0.081 0.000 1.699 116 Y CB -2.800 35.633 38.460 -0.044 0.000 1.531 116 Y HN 0.432 nan 8.280 nan 0.000 0.640 117 N N 0.381 119.086 118.700 0.007 0.000 2.577 117 N HA 0.173 4.913 4.740 -0.000 0.000 0.275 117 N C 0.816 176.107 175.510 -0.365 0.000 1.091 117 N CA -0.075 52.908 53.050 -0.113 0.000 0.843 117 N CB 1.169 39.604 38.487 -0.087 0.000 1.295 117 N HN 0.507 nan 8.380 nan 0.000 0.530 118 Q N 2.485 122.006 119.800 -0.465 0.000 2.096 118 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 118 Q C 1.448 177.199 176.000 -0.415 0.000 0.982 118 Q CA 2.319 57.688 55.803 -0.724 0.000 0.850 118 Q CB -0.106 28.417 28.738 -0.359 0.000 0.901 118 Q HN 0.756 nan 8.270 nan 0.000 0.422 119 G N 0.122 108.771 108.800 -0.253 0.000 2.402 119 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.216 119 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.216 119 G C 1.462 176.273 174.900 -0.149 0.000 1.162 119 G CA 0.811 45.798 45.100 -0.188 0.000 0.777 119 G HN 0.501 nan 8.290 nan 0.000 0.539 120 A N 0.544 123.279 122.820 -0.143 0.000 1.883 120 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 120 A C 2.369 179.916 177.584 -0.061 0.000 1.186 120 A CA 1.809 53.799 52.037 -0.079 0.000 0.624 120 A CB -0.518 18.427 19.000 -0.090 0.000 0.822 120 A HN 0.450 nan 8.150 nan 0.000 0.444 121 L N -0.345 120.778 121.223 -0.166 0.000 2.046 121 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 121 L C 2.262 179.064 176.870 -0.114 0.000 1.077 121 L CA 1.694 56.448 54.840 -0.143 0.000 0.747 121 L CB -0.447 41.459 42.059 -0.255 0.000 0.896 121 L HN 0.406 nan 8.230 nan 0.000 0.432 122 L N -2.068 119.035 121.223 -0.200 0.000 2.156 122 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 122 L C 2.431 179.220 176.870 -0.135 0.000 1.095 122 L CA 1.053 55.702 54.840 -0.319 0.000 0.770 122 L CB -0.767 40.932 42.059 -0.599 0.000 0.914 122 L HN 0.333 nan 8.230 nan 0.000 0.439 123 Y N 0.699 120.898 120.300 -0.168 0.000 2.200 123 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 123 Y C 2.744 178.613 175.900 -0.052 0.000 1.137 123 Y CA 1.648 59.695 58.100 -0.087 0.000 1.163 123 Y CB -0.199 38.209 38.460 -0.087 0.000 0.988 123 Y HN 0.051 nan 8.280 nan 0.000 0.518 124 S N 0.629 116.257 115.700 -0.121 0.000 2.368 124 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 124 S C 2.015 176.507 174.600 -0.181 0.000 1.030 124 S CA 1.785 59.816 58.200 -0.281 0.000 0.999 124 S CB -0.534 62.541 63.200 -0.209 0.000 0.844 124 S HN 0.520 nan 8.310 nan 0.000 0.459 125 I N 1.667 122.241 120.570 0.008 0.000 2.394 125 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 125 I C 2.558 178.897 176.117 0.371 0.000 1.136 125 I CA 0.860 62.290 61.300 0.217 0.000 1.425 125 I CB -0.475 37.715 38.000 0.316 0.000 1.079 125 I HN 0.246 nan 8.210 nan 0.000 0.425 126 A N 0.981 123.949 122.820 0.246 0.000 2.121 126 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 126 A C 1.917 179.622 177.584 0.202 0.000 1.154 126 A CA 1.713 53.879 52.037 0.216 0.000 0.679 126 A CB -0.806 18.280 19.000 0.144 0.000 0.795 126 A HN 0.537 nan 8.150 nan 0.000 0.458 127 N N -0.943 117.780 118.700 0.039 0.000 2.387 127 N HA 0.068 4.808 4.740 -0.000 0.000 0.176 127 N C 0.329 175.815 175.510 -0.040 0.000 1.022 127 N CA 0.838 53.877 53.050 -0.019 0.000 0.883 127 N CB 0.119 38.434 38.487 -0.287 0.000 1.019 127 N HN 0.786 nan 8.380 nan 0.000 0.435 128 Q N -1.068 118.638 119.800 -0.157 0.000 2.829 128 Q HA 0.347 4.687 4.340 -0.000 0.000 0.296 128 Q C -3.313 172.443 176.000 -0.407 0.000 0.893 128 Q CA -1.720 53.700 55.803 -0.639 0.000 0.772 128 Q CB 1.262 29.744 28.738 -0.426 0.000 1.489 128 Q HN -0.229 nan 8.270 nan 0.000 0.420 129 P HA 0.152 nan 4.420 nan 0.000 0.267 129 P C -0.871 176.418 177.300 -0.018 0.000 1.205 129 P CA -0.032 62.979 63.100 -0.148 0.000 0.765 129 P CB 0.717 32.331 31.700 -0.144 0.000 0.828 130 V N 2.357 122.317 119.914 0.076 0.000 2.715 130 V HA 0.419 4.539 4.120 -0.000 0.000 0.310 130 V C 0.387 176.564 176.094 0.139 0.000 1.054 130 V CA -0.648 61.730 62.300 0.130 0.000 0.928 130 V CB 2.003 33.904 31.823 0.130 0.000 1.007 130 V HN 0.467 nan 8.190 nan 0.000 0.437 131 S N 2.811 118.615 115.700 0.172 0.000 2.430 131 S HA 0.612 5.081 4.470 -0.000 0.000 0.289 131 S C -0.535 174.166 174.600 0.168 0.000 1.143 131 S CA -0.458 57.841 58.200 0.165 0.000 1.067 131 S CB 0.431 63.757 63.200 0.209 0.000 0.964 131 S HN 0.996 nan 8.310 nan 0.000 0.485 132 V N 3.521 123.510 119.914 0.126 0.000 3.001 132 V HA 0.941 5.061 4.120 -0.000 0.000 0.314 132 V C -0.148 176.001 176.094 0.091 0.000 1.099 132 V CA -0.830 61.542 62.300 0.120 0.000 0.989 132 V CB 1.438 33.342 31.823 0.135 0.000 1.040 132 V HN 0.772 nan 8.190 nan 0.000 0.434 133 V N 1.654 121.627 119.914 0.098 0.000 2.881 133 V HA 0.956 5.076 4.120 -0.000 0.000 0.316 133 V C -0.456 175.669 176.094 0.053 0.000 1.070 133 V CA -0.553 61.786 62.300 0.066 0.000 0.976 133 V CB 1.094 32.977 31.823 0.100 0.000 1.038 133 V HN 1.506 nan 8.190 nan 0.000 0.446 134 L N -0.026 121.204 121.223 0.011 0.000 2.510 134 L HA 0.628 4.968 4.340 -0.000 0.000 0.252 134 L C -0.481 176.343 176.870 -0.077 0.000 1.091 134 L CA -0.907 53.920 54.840 -0.021 0.000 0.888 134 L CB 1.758 43.794 42.059 -0.040 0.000 1.507 134 L HN 0.819 nan 8.230 nan 0.000 0.407 135 Q N 0.429 120.160 119.800 -0.115 0.000 2.390 135 Q HA 0.654 4.994 4.340 -0.000 0.000 0.249 135 Q C -0.160 175.613 176.000 -0.379 0.000 0.996 135 Q CA 0.186 55.900 55.803 -0.148 0.000 0.899 135 Q CB 1.544 30.247 28.738 -0.060 0.000 1.216 135 Q HN 0.941 nan 8.270 nan 0.000 0.465 136 A N 3.482 126.027 122.820 -0.458 0.000 2.343 136 A HA 0.275 4.594 4.320 -0.000 0.000 0.223 136 A C 1.635 179.097 177.584 -0.203 0.000 1.214 136 A CA 0.737 52.292 52.037 -0.802 0.000 0.900 136 A CB 0.188 18.696 19.000 -0.820 0.000 0.942 136 A HN 0.806 nan 8.150 nan 0.000 0.507 137 A N 0.578 123.340 122.820 -0.097 0.000 1.940 137 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 137 A C 1.684 179.305 177.584 0.060 0.000 1.176 137 A CA 1.209 53.241 52.037 -0.008 0.000 0.631 137 A CB -1.259 17.737 19.000 -0.006 0.000 0.814 137 A HN 0.860 nan 8.150 nan 0.000 0.446 138 G N -1.208 107.655 108.800 0.105 0.000 2.484 138 G HA2 0.218 4.178 3.960 -0.000 0.000 0.235 138 G HA3 0.218 4.178 3.960 -0.000 0.000 0.235 138 G C 0.671 175.718 174.900 0.244 0.000 1.282 138 G CA 0.258 45.465 45.100 0.179 0.000 0.857 138 G HN 0.473 nan 8.290 nan 0.000 0.571 139 K N 0.182 120.702 120.400 0.199 0.000 2.155 139 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 139 K C 1.615 178.365 176.600 0.250 0.000 1.052 139 K CA 1.297 57.699 56.287 0.190 0.000 0.948 139 K CB 0.003 32.580 32.500 0.128 0.000 0.728 139 K HN 0.601 nan 8.250 nan 0.000 0.448 140 D N 0.118 120.696 120.400 0.298 0.000 2.117 140 D HA -0.179 4.460 4.640 -0.000 0.000 0.198 140 D C 1.737 178.290 176.300 0.422 0.000 0.982 140 D CA 0.984 55.211 54.000 0.378 0.000 0.828 140 D CB -0.172 40.904 40.800 0.460 0.000 0.967 140 D HN 0.166 nan 8.370 nan 0.000 0.464 141 F N 2.048 122.165 119.950 0.279 0.000 2.069 141 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 141 F C 2.566 178.609 175.800 0.405 0.000 1.113 141 F CA 1.650 59.692 58.000 0.070 0.000 1.214 141 F CB -0.179 38.854 39.000 0.054 0.000 0.978 141 F HN -0.121 nan 8.300 nan 0.000 0.474 142 Q N -0.188 119.975 119.800 0.605 0.000 2.226 142 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 142 Q C 2.118 178.439 176.000 0.536 0.000 0.975 142 Q CA 1.368 57.531 55.803 0.601 0.000 0.866 142 Q CB -0.203 28.708 28.738 0.289 0.000 0.915 142 Q HN 0.493 nan 8.270 nan 0.000 0.440 143 L N -0.563 120.865 121.223 0.342 0.000 2.529 143 L HA 0.055 4.394 4.340 -0.000 0.000 0.223 143 L C 0.495 177.422 176.870 0.096 0.000 1.113 143 L CA -0.461 54.499 54.840 0.200 0.000 0.861 143 L CB 0.069 42.218 42.059 0.150 0.000 1.012 143 L HN 0.228 nan 8.230 nan 0.000 0.461 144 Y N 2.497 122.756 120.300 -0.069 0.000 2.944 144 Y HA -0.222 4.328 4.550 -0.001 0.000 0.340 144 Y C 1.434 177.006 175.900 -0.547 0.000 1.275 144 Y CA 0.590 58.483 58.100 -0.345 0.000 1.590 144 Y CB 0.295 38.361 38.460 -0.657 0.000 1.218 144 Y HN 0.183 nan 8.280 nan 0.000 0.576 145 R N 3.706 123.601 120.500 -1.009 0.000 2.549 145 R HA 0.552 4.892 4.340 -0.000 0.000 0.361 145 R C -0.152 175.559 176.300 -0.982 0.000 0.969 145 R CA 0.211 55.785 56.100 -0.877 0.000 1.158 145 R CB 0.287 30.335 30.300 -0.420 0.000 1.456 145 R HN 0.905 nan 8.270 nan 0.000 0.540 146 G N -0.608 107.232 108.800 -1.600 0.000 2.337 146 G HA2 0.382 4.341 3.960 -0.000 0.000 0.310 146 G HA3 0.382 4.341 3.960 -0.000 0.000 0.310 146 G C -0.226 174.450 174.900 -0.372 0.000 1.534 146 G CA -0.129 44.481 45.100 -0.818 0.000 0.982 146 G HN 0.727 nan 8.290 nan 0.000 0.672 147 G N -1.042 107.732 108.800 -0.043 0.000 2.582 147 G HA2 0.218 4.178 3.960 -0.000 0.000 0.222 147 G HA3 0.218 4.178 3.960 -0.000 0.000 0.222 147 G C -0.410 174.610 174.900 0.200 0.000 1.311 147 G CA -0.249 44.891 45.100 0.067 0.000 0.915 147 G HN 1.451 nan 8.290 nan 0.000 0.528 148 I N 0.697 121.356 120.570 0.147 0.000 2.306 148 I HA 0.327 4.496 4.170 -0.000 0.000 0.288 148 I C 0.200 176.448 176.117 0.218 0.000 1.036 148 I CA -0.420 60.977 61.300 0.162 0.000 1.221 148 I CB 0.953 39.019 38.000 0.110 0.000 1.385 148 I HN 0.437 nan 8.210 nan 0.000 0.472 149 F N 7.728 127.727 119.950 0.083 0.000 2.541 149 F HA 0.092 4.618 4.527 -0.000 0.000 0.378 149 F C 1.077 176.923 175.800 0.077 0.000 1.068 149 F CA 0.064 58.102 58.000 0.063 0.000 1.199 149 F CB 0.822 39.766 39.000 -0.094 0.000 1.091 149 F HN 0.315 nan 8.300 nan 0.000 0.555 150 V N 3.143 122.804 119.914 -0.422 0.000 3.477 150 V HA 0.721 4.841 4.120 -0.000 0.000 0.297 150 V C 0.690 176.518 176.094 -0.444 0.000 1.433 150 V CA 0.391 62.533 62.300 -0.263 0.000 1.052 150 V CB -0.403 31.342 31.823 -0.130 0.000 0.895 150 V HN 1.272 nan 8.190 nan 0.000 0.438 151 G N 1.033 109.151 108.800 -1.137 0.000 2.331 151 G HA2 0.111 4.070 3.960 -0.000 0.000 0.479 151 G HA3 0.111 4.070 3.960 -0.000 0.000 0.479 151 G C -3.254 171.274 174.900 -0.621 0.000 1.262 151 G CA -0.284 44.325 45.100 -0.818 0.000 1.029 151 G HN 0.399 nan 8.290 nan 0.000 0.487 152 P HA 0.636 nan 4.420 nan 0.000 0.281 152 P C -0.041 177.366 177.300 0.177 0.000 1.249 152 P CA 0.148 63.238 63.100 -0.017 0.000 0.810 152 P CB 1.192 32.906 31.700 0.023 0.000 1.008 153 c N -0.967 117.721 118.600 0.147 0.000 3.283 153 c HA 0.817 5.387 4.570 -0.000 0.000 0.359 153 c C 0.306 174.446 174.090 0.083 0.000 1.160 153 c CA -0.547 55.894 56.329 0.188 0.000 1.232 153 c CB 1.391 44.111 42.510 0.350 0.000 1.571 153 c HN 0.712 nan 8.230 nan 0.000 0.522 154 G N 0.756 109.584 108.800 0.046 0.000 2.583 154 G HA2 0.600 4.560 3.960 -0.000 0.000 0.280 154 G HA3 0.600 4.560 3.960 -0.000 0.000 0.280 154 G C 0.249 175.124 174.900 -0.043 0.000 1.376 154 G CA -0.009 45.082 45.100 -0.015 0.000 1.043 154 G HN 1.267 nan 8.290 nan 0.000 0.538 155 N N -0.792 117.841 118.700 -0.113 0.000 2.401 155 N HA 0.065 4.805 4.740 -0.000 0.000 0.264 155 N C -0.498 174.951 175.510 -0.101 0.000 1.238 155 N CA -0.304 52.664 53.050 -0.137 0.000 0.889 155 N CB 0.693 38.975 38.487 -0.341 0.000 1.196 155 N HN 0.282 nan 8.380 nan 0.000 0.511 156 K N 1.531 121.894 120.400 -0.061 0.000 2.187 156 K HA 0.136 4.456 4.320 -0.000 0.000 0.242 156 K C 0.331 176.927 176.600 -0.007 0.000 1.179 156 K CA -0.451 55.819 56.287 -0.027 0.000 1.097 156 K CB 0.758 33.244 32.500 -0.023 0.000 1.634 156 K HN 0.182 nan 8.250 nan 0.000 0.335 157 V N -0.066 119.856 119.914 0.014 0.000 2.529 157 V HA 0.080 4.200 4.120 -0.000 0.000 0.292 157 V C 0.323 176.442 176.094 0.041 0.000 1.028 157 V CA 0.054 62.370 62.300 0.028 0.000 1.074 157 V CB 0.822 32.682 31.823 0.062 0.000 0.958 157 V HN 0.696 nan 8.190 nan 0.000 0.481 158 D N 1.573 121.996 120.400 0.039 0.000 2.490 158 D HA 0.163 4.803 4.640 -0.000 0.000 0.246 158 D C 0.122 176.501 176.300 0.131 0.000 1.196 158 D CA 0.290 54.327 54.000 0.062 0.000 0.812 158 D CB -0.225 40.594 40.800 0.032 0.000 1.191 158 D HN 0.785 nan 8.370 nan 0.000 0.531 159 H N 0.531 119.583 119.070 -0.030 0.000 2.934 159 H HA 0.711 5.267 4.556 -0.001 0.000 0.340 159 H C -1.455 173.858 175.328 -0.025 0.000 1.008 159 H CA -0.636 55.389 56.048 -0.039 0.000 1.317 159 H CB 1.749 31.433 29.762 -0.130 0.000 1.670 159 H HN 0.123 nan 8.280 nan 0.000 0.516 160 A N 4.836 127.482 122.820 -0.289 0.000 2.276 160 A HA 0.631 4.951 4.320 -0.000 0.000 0.300 160 A C -0.326 177.034 177.584 -0.372 0.000 1.235 160 A CA 0.125 52.049 52.037 -0.189 0.000 0.867 160 A CB -0.182 18.826 19.000 0.012 0.000 1.137 160 A HN 0.652 nan 8.150 nan 0.000 0.527 161 V N -1.007 118.773 119.914 -0.222 0.000 3.139 161 V HA 1.008 5.128 4.120 -0.000 0.000 0.310 161 V C 0.070 176.144 176.094 -0.034 0.000 1.260 161 V CA -0.611 61.579 62.300 -0.183 0.000 1.064 161 V CB 1.235 32.952 31.823 -0.177 0.000 1.160 161 V HN 1.625 nan 8.190 nan 0.000 0.470 162 A N -0.057 122.764 122.820 0.002 0.000 2.371 162 A HA 0.934 5.254 4.320 -0.000 0.000 0.311 162 A C -0.133 177.523 177.584 0.120 0.000 1.068 162 A CA -0.273 51.804 52.037 0.066 0.000 0.744 162 A CB 1.333 20.370 19.000 0.062 0.000 1.239 162 A HN 2.188 nan 8.150 nan 0.000 0.435 163 A N 1.775 124.686 122.820 0.153 0.000 2.310 163 A HA 0.492 4.812 4.320 -0.000 0.000 0.300 163 A C 0.748 178.483 177.584 0.251 0.000 1.269 163 A CA 0.235 52.396 52.037 0.207 0.000 0.909 163 A CB -0.318 18.804 19.000 0.204 0.000 1.144 163 A HN 1.967 nan 8.150 nan 0.000 0.540 164 V N 0.786 120.883 119.914 0.306 0.000 3.376 164 V HA 0.661 4.781 4.120 -0.000 0.000 0.313 164 V C 0.535 176.875 176.094 0.409 0.000 1.393 164 V CA 0.471 63.001 62.300 0.385 0.000 1.125 164 V CB -0.783 31.267 31.823 0.378 0.000 1.037 164 V HN 1.640 nan 8.190 nan 0.000 0.440 165 G N 0.042 109.027 108.800 0.308 0.000 2.320 165 G HA2 0.485 4.445 3.960 -0.000 0.000 0.297 165 G HA3 0.485 4.445 3.960 -0.000 0.000 0.297 165 G C -1.609 173.372 174.900 0.135 0.000 1.344 165 G CA -0.137 45.035 45.100 0.120 0.000 0.851 165 G HN 1.198 nan 8.290 nan 0.000 0.567 166 Y N -1.945 118.321 120.300 -0.056 0.000 2.609 166 Y HA 0.888 5.438 4.550 -0.000 0.000 0.336 166 Y C 0.205 175.757 175.900 -0.581 0.000 1.129 166 Y CA -0.709 57.221 58.100 -0.284 0.000 1.040 166 Y CB 1.214 39.550 38.460 -0.207 0.000 1.310 166 Y HN 1.426 nan 8.280 nan 0.000 0.460 167 G N 0.015 108.245 108.800 -0.951 0.000 3.086 167 G HA2 0.532 4.492 3.960 -0.000 0.000 0.282 167 G HA3 0.532 4.492 3.960 -0.000 0.000 0.282 167 G C -2.646 171.915 174.900 -0.565 0.000 1.343 167 G CA -2.123 42.378 45.100 -0.998 0.000 0.895 167 G HN 0.362 nan 8.290 nan 0.000 0.557 168 P HA -0.094 nan 4.420 nan 0.000 0.217 168 P C 0.816 178.055 177.300 -0.101 0.000 1.151 168 P CA 1.897 64.855 63.100 -0.236 0.000 0.849 168 P CB 0.238 31.831 31.700 -0.178 0.000 0.787 169 N N -4.129 114.549 118.700 -0.037 0.000 2.142 169 N HA 0.027 4.766 4.740 -0.000 0.000 0.233 169 N C -0.296 175.355 175.510 0.236 0.000 1.335 169 N CA -0.433 52.674 53.050 0.096 0.000 0.837 169 N CB -0.371 38.197 38.487 0.135 0.000 1.238 169 N HN 0.223 nan 8.380 nan 0.000 0.501 170 Y N -0.961 119.389 120.300 0.083 0.000 2.665 170 Y HA 0.814 5.363 4.550 -0.001 0.000 0.336 170 Y C -1.030 174.969 175.900 0.165 0.000 1.085 170 Y CA -1.614 56.560 58.100 0.124 0.000 1.096 170 Y CB 1.140 39.673 38.460 0.123 0.000 1.301 170 Y HN -0.197 nan 8.280 nan 0.000 0.493 171 I N 2.612 123.378 120.570 0.326 0.000 2.418 171 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 171 I C -1.260 175.108 176.117 0.418 0.000 1.008 171 I CA -0.903 60.578 61.300 0.301 0.000 1.104 171 I CB 1.849 40.010 38.000 0.267 0.000 1.264 171 I HN 0.546 nan 8.210 nan 0.000 0.438 172 L N 8.365 129.852 121.223 0.440 0.000 2.361 172 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 172 L C -0.612 176.467 176.870 0.348 0.000 1.113 172 L CA 0.407 55.496 54.840 0.414 0.000 0.849 172 L CB 0.126 42.422 42.059 0.395 0.000 1.155 172 L HN 0.314 nan 8.230 nan 0.000 0.452 173 I N 5.047 125.812 120.570 0.326 0.000 2.474 173 I HA 0.347 4.517 4.170 -0.000 0.000 0.294 173 I C -0.072 176.168 176.117 0.204 0.000 1.005 173 I CA -0.685 60.760 61.300 0.242 0.000 1.113 173 I CB 1.526 39.628 38.000 0.170 0.000 1.289 173 I HN 0.630 nan 8.210 nan 0.000 0.436 174 K N 4.675 125.110 120.400 0.059 0.000 2.234 174 K HA 0.300 4.620 4.320 -0.000 0.000 0.277 174 K C -0.505 175.963 176.600 -0.220 0.000 1.038 174 K CA -0.368 55.732 56.287 -0.311 0.000 0.888 174 K CB 0.950 33.363 32.500 -0.145 0.000 1.091 174 K HN 0.526 nan 8.250 nan 0.000 0.467 175 N N 0.737 119.265 118.700 -0.287 0.000 2.483 175 N HA 0.224 4.964 4.740 -0.000 0.000 0.285 175 N C -0.866 174.482 175.510 -0.270 0.000 1.210 175 N CA -0.630 52.227 53.050 -0.322 0.000 0.931 175 N CB 1.642 39.823 38.487 -0.510 0.000 1.220 175 N HN 0.494 nan 8.380 nan 0.000 0.542 176 S N 0.106 115.620 115.700 -0.309 0.000 2.484 176 S HA 0.272 4.742 4.470 -0.000 0.000 0.242 176 S C -0.330 174.270 174.600 -0.000 0.000 1.158 176 S CA -0.638 57.448 58.200 -0.189 0.000 1.162 176 S CB -0.504 62.492 63.200 -0.341 0.000 0.850 176 S HN 0.559 nan 8.310 nan 0.000 0.477 177 W N 1.828 123.015 121.300 -0.189 0.000 2.846 177 W HA 0.573 5.233 4.660 -0.001 0.000 0.391 177 W C 1.024 177.509 176.519 -0.058 0.000 1.011 177 W CA -0.325 56.904 57.345 -0.194 0.000 1.832 177 W CB -0.053 29.186 29.460 -0.368 0.000 1.151 177 W HN 0.733 nan 8.180 nan 0.000 0.582 178 G N 0.188 109.093 108.800 0.175 0.000 2.662 178 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.686 178 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.686 178 G C 0.650 175.673 174.900 0.205 0.000 1.271 178 G CA -0.204 44.992 45.100 0.161 0.000 0.816 178 G HN 0.090 nan 8.290 nan 0.000 0.608 179 T N -2.120 112.534 114.554 0.166 0.000 3.100 179 T HA 0.329 4.678 4.350 -0.000 0.000 0.253 179 T C 2.122 176.924 174.700 0.171 0.000 1.118 179 T CA 1.535 63.739 62.100 0.173 0.000 1.058 179 T CB 0.472 69.421 68.868 0.135 0.000 0.953 179 T HN 1.811 nan 8.240 nan 0.000 0.515 180 G N 0.141 109.046 108.800 0.174 0.000 3.026 180 G HA2 0.239 4.198 3.960 -0.000 0.000 0.208 180 G HA3 0.239 4.198 3.960 -0.000 0.000 0.208 180 G C -0.198 174.825 174.900 0.205 0.000 1.169 180 G CA -0.747 44.438 45.100 0.143 0.000 0.788 180 G HN 0.619 nan 8.290 nan 0.000 0.533 181 W N 0.723 122.083 121.300 0.100 0.000 2.551 181 W HA 0.520 5.180 4.660 -0.001 0.000 0.330 181 W C 0.919 177.508 176.519 0.117 0.000 1.063 181 W CA 0.429 57.854 57.345 0.133 0.000 1.222 181 W CB 1.244 30.861 29.460 0.262 0.000 1.349 181 W HN 0.494 nan 8.180 nan 0.000 0.536 182 G N 3.477 111.792 108.800 -0.808 0.000 2.574 182 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.282 182 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.282 182 G C -0.196 174.519 174.900 -0.308 0.000 1.257 182 G CA 0.266 44.872 45.100 -0.823 0.000 0.956 182 G HN 0.700 nan 8.290 nan 0.000 0.560 183 E N 2.077 122.228 120.200 -0.081 0.000 2.110 183 E HA 0.346 4.696 4.350 -0.000 0.000 0.300 183 E C 0.374 177.066 176.600 0.153 0.000 1.278 183 E CA 0.361 56.773 56.400 0.020 0.000 1.365 183 E CB -0.722 29.024 29.700 0.076 0.000 1.283 183 E HN 0.531 nan 8.360 nan 0.000 0.490 184 N N 0.881 119.653 118.700 0.120 0.000 2.754 184 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 184 N C 0.674 176.356 175.510 0.286 0.000 1.093 184 N CA 0.438 53.603 53.050 0.191 0.000 0.699 184 N CB -0.930 37.666 38.487 0.182 0.000 1.016 184 N HN 0.704 nan 8.380 nan 0.000 0.552 185 G N -2.957 106.004 108.800 0.268 0.000 2.194 185 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.236 185 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.236 185 G C -0.185 174.745 174.900 0.050 0.000 0.987 185 G CA 0.220 45.449 45.100 0.215 0.000 0.635 185 G HN 0.405 nan 8.290 nan 0.000 0.520 186 Y N -0.195 120.233 120.300 0.214 0.000 2.496 186 Y HA 0.805 5.354 4.550 -0.001 0.000 0.331 186 Y C 0.516 176.508 175.900 0.154 0.000 1.140 186 Y CA -0.912 57.298 58.100 0.183 0.000 1.166 186 Y CB 1.654 40.187 38.460 0.122 0.000 1.249 186 Y HN 0.244 nan 8.280 nan 0.000 0.479 187 I N 1.971 122.679 120.570 0.230 0.000 2.619 187 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 187 I C -1.343 174.800 176.117 0.044 0.000 1.100 187 I CA -0.946 60.318 61.300 -0.060 0.000 1.043 187 I CB 1.429 39.136 38.000 -0.490 0.000 1.239 187 I HN 0.633 nan 8.210 nan 0.000 0.420 188 R N 7.793 128.316 120.500 0.038 0.000 2.229 188 R HA 0.615 4.955 4.340 -0.000 0.000 0.332 188 R C -0.940 175.446 176.300 0.143 0.000 0.989 188 R CA -0.497 55.664 56.100 0.102 0.000 0.842 188 R CB 1.457 31.670 30.300 -0.145 0.000 1.119 188 R HN 0.533 nan 8.270 nan 0.000 0.456 189 I N 2.420 123.131 120.570 0.235 0.000 2.441 189 I HA 0.236 4.406 4.170 -0.000 0.000 0.295 189 I C 0.320 176.598 176.117 0.268 0.000 0.994 189 I CA -0.948 60.504 61.300 0.253 0.000 1.144 189 I CB 1.956 40.106 38.000 0.250 0.000 1.314 189 I HN 0.378 nan 8.210 nan 0.000 0.445 190 K N 6.403 126.936 120.400 0.223 0.000 2.448 190 K HA 0.173 4.492 4.320 -0.000 0.000 0.278 190 K C -0.331 176.373 176.600 0.174 0.000 1.009 190 K CA 0.008 56.406 56.287 0.184 0.000 0.995 190 K CB 0.706 33.276 32.500 0.116 0.000 0.917 190 K HN 0.662 nan 8.250 nan 0.000 0.481 191 R N 0.889 121.491 120.500 0.171 0.000 2.912 191 R HA 0.580 4.920 4.340 -0.000 0.000 0.262 191 R C 0.201 176.576 176.300 0.124 0.000 1.057 191 R CA -0.375 55.831 56.100 0.177 0.000 0.981 191 R CB 1.195 31.612 30.300 0.194 0.000 1.201 191 R HN 0.649 nan 8.270 nan 0.000 0.484 192 G N -0.221 108.656 108.800 0.128 0.000 2.141 192 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.231 192 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.231 192 G C 0.683 175.626 174.900 0.073 0.000 0.984 192 G CA 0.526 45.673 45.100 0.080 0.000 0.660 192 G HN 0.927 nan 8.290 nan 0.000 0.525 193 T N -2.202 112.402 114.554 0.084 0.000 3.113 193 T HA 0.404 4.753 4.350 -0.000 0.000 0.256 193 T C 2.506 177.240 174.700 0.056 0.000 1.131 193 T CA 1.783 63.919 62.100 0.060 0.000 1.074 193 T CB 0.078 68.976 68.868 0.051 0.000 0.944 193 T HN 2.216 nan 8.240 nan 0.000 0.516 194 G N 1.454 110.296 108.800 0.070 0.000 2.205 194 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 194 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 194 G C 0.022 174.959 174.900 0.062 0.000 0.980 194 G CA 0.081 45.215 45.100 0.058 0.000 0.632 194 G HN 0.850 nan 8.290 nan 0.000 0.533 195 N N 0.559 119.302 118.700 0.072 0.000 2.442 195 N HA 0.515 5.255 4.740 -0.000 0.000 0.265 195 N C 1.190 176.757 175.510 0.095 0.000 1.138 195 N CA 0.825 53.920 53.050 0.074 0.000 0.956 195 N CB 1.195 39.723 38.487 0.069 0.000 1.067 195 N HN 0.011 nan 8.380 nan 0.000 0.474 196 S N 2.671 118.401 115.700 0.049 0.000 2.478 196 S HA 0.055 4.525 4.470 -0.000 0.000 0.222 196 S C 0.888 175.534 174.600 0.078 0.000 1.008 196 S CA 0.125 58.355 58.200 0.050 0.000 0.928 196 S CB -0.224 62.902 63.200 -0.123 0.000 0.781 196 S HN 0.646 nan 8.310 nan 0.000 0.518 197 Y N 1.911 122.243 120.300 0.053 0.000 2.421 197 Y HA 0.207 4.757 4.550 -0.001 0.000 0.292 197 Y C 1.680 177.524 175.900 -0.093 0.000 1.136 197 Y CA 0.411 58.567 58.100 0.093 0.000 1.255 197 Y CB -0.572 37.881 38.460 -0.010 0.000 0.991 197 Y HN 0.345 nan 8.280 nan 0.000 0.552 198 G N -0.304 108.365 108.800 -0.219 0.000 2.795 198 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.664 198 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.664 198 G C -0.897 173.853 174.900 -0.250 0.000 1.381 198 G CA -0.699 43.934 45.100 -0.778 0.000 0.853 198 G HN 0.027 nan 8.290 nan 0.000 0.545 199 V N 0.731 120.524 119.914 -0.202 0.000 2.508 199 V HA 0.337 4.457 4.120 -0.000 0.000 0.281 199 V C 1.698 177.817 176.094 0.042 0.000 1.041 199 V CA 0.779 63.071 62.300 -0.014 0.000 1.016 199 V CB 0.195 32.051 31.823 0.056 0.000 0.984 199 V HN 2.058 nan 8.190 nan 0.000 0.478 200 c N 3.161 121.808 118.600 0.079 0.000 4.358 200 c HA -0.154 4.416 4.570 -0.000 0.000 0.287 200 c C 1.616 175.727 174.090 0.034 0.000 1.414 200 c CA 0.437 56.822 56.329 0.092 0.000 1.949 200 c CB -2.434 40.182 42.510 0.178 0.000 1.274 200 c HN 1.973 nan 8.230 nan 0.000 0.793 201 G N -1.042 107.770 108.800 0.020 0.000 2.157 201 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 201 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 201 G C 0.485 175.427 174.900 0.070 0.000 0.979 201 G CA 0.413 45.554 45.100 0.068 0.000 0.650 201 G HN 1.182 nan 8.290 nan 0.000 0.529 202 L N -0.271 120.936 121.223 -0.026 0.000 2.211 202 L HA -0.033 4.306 4.340 -0.000 0.000 0.216 202 L C 1.971 178.951 176.870 0.184 0.000 1.092 202 L CA 2.086 56.939 54.840 0.022 0.000 0.767 202 L CB -0.431 41.612 42.059 -0.027 0.000 0.894 202 L HN 0.443 nan 8.230 nan 0.000 0.437 203 Y N -1.766 118.622 120.300 0.147 0.000 2.571 203 Y HA 0.256 4.805 4.550 -0.001 0.000 0.275 203 Y C 2.159 178.025 175.900 -0.057 0.000 1.179 203 Y CA -0.114 58.027 58.100 0.068 0.000 1.242 203 Y CB -1.521 37.001 38.460 0.103 0.000 1.126 203 Y HN 0.040 nan 8.280 nan 0.000 0.524 204 T N -1.018 113.631 114.554 0.158 0.000 2.668 204 T HA -0.095 4.255 4.350 -0.000 0.000 0.262 204 T C 0.726 175.341 174.700 -0.141 0.000 1.045 204 T CA 1.600 63.718 62.100 0.030 0.000 1.152 204 T CB -0.132 68.872 68.868 0.227 0.000 0.864 204 T HN 0.163 nan 8.240 nan 0.000 0.419 205 S N 0.874 116.558 115.700 -0.026 0.000 2.673 205 S HA 0.514 4.984 4.470 -0.000 0.000 0.256 205 S C -1.387 173.190 174.600 -0.037 0.000 1.141 205 S CA -0.658 57.522 58.200 -0.032 0.000 1.109 205 S CB 0.691 63.976 63.200 0.142 0.000 1.101 205 S HN 0.195 nan 8.310 nan 0.000 0.471 206 S N 4.016 119.540 115.700 -0.293 0.000 2.594 206 S HA 0.741 5.210 4.470 -0.000 0.000 0.296 206 S C -1.305 172.976 174.600 -0.532 0.000 1.124 206 S CA -0.477 57.600 58.200 -0.205 0.000 1.011 206 S CB 0.718 63.876 63.200 -0.070 0.000 1.016 206 S HN 0.572 nan 8.310 nan 0.000 0.485 207 F N 2.230 122.237 119.950 0.096 0.000 2.563 207 F HA 0.692 5.219 4.527 -0.000 0.000 0.316 207 F C -0.447 175.410 175.800 0.094 0.000 1.076 207 F CA -0.969 57.051 58.000 0.035 0.000 0.921 207 F CB 1.511 40.545 39.000 0.057 0.000 1.209 207 F HN 0.653 nan 8.300 nan 0.000 0.462 208 Y N 0.102 120.526 120.300 0.207 0.000 2.553 208 Y HA 0.765 5.315 4.550 -0.001 0.000 0.347 208 Y C -3.278 172.673 175.900 0.085 0.000 1.019 208 Y CA -3.672 54.491 58.100 0.104 0.000 1.032 208 Y CB 1.049 39.529 38.460 0.033 0.000 1.284 208 Y HN 0.230 nan 8.280 nan 0.000 0.466 209 P HA 0.153 nan 4.420 nan 0.000 0.275 209 P C -0.739 176.647 177.300 0.142 0.000 1.227 209 P CA -0.161 62.983 63.100 0.075 0.000 0.781 209 P CB 2.022 33.733 31.700 0.019 0.000 0.906 210 V N 4.084 124.036 119.914 0.064 0.000 2.427 210 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 210 V C 0.412 176.518 176.094 0.019 0.000 1.034 210 V CA -0.036 62.312 62.300 0.079 0.000 0.893 210 V CB 0.955 32.811 31.823 0.054 0.000 0.982 210 V HN 0.582 nan 8.190 nan 0.000 0.452 211 K N 5.363 125.771 120.400 0.013 0.000 2.793 211 K HA 0.381 4.701 4.320 -0.000 0.000 0.269 211 K C -0.250 176.344 176.600 -0.009 0.000 1.124 211 K CA -0.255 56.023 56.287 -0.017 0.000 1.074 211 K CB 0.119 32.598 32.500 -0.035 0.000 1.322 211 K HN 0.680 nan 8.250 nan 0.000 0.532 212 N N 0.000 118.697 118.700 -0.005 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 212 N CA 0.000 53.051 53.050 0.001 0.000 0.885 212 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667