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 3naa_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGESLKI ScKGSGYSFT NYWISWVRQM PGKGLEWMGF DATA SEQUENCE IPSDSYTNYA PSFQGQVTIS ADKSISTAYL QLKASDTAMY YcARQLYQGF DATA SEQUENCE DSWGQGTLVT VSSASTKGPS VFPLAPCSRS TSESTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TKTYTcNVDH DATA SEQUENCE KPSNTKVDKR VHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.637 176.600 0.061 0.000 1.382 1 E CA 0.000 56.422 56.400 0.036 0.000 0.976 1 E CB 0.000 29.715 29.700 0.026 0.000 0.812 2 V N 1.910 121.851 119.914 0.044 0.000 2.599 2 V HA 0.102 4.127 4.120 -0.158 0.000 0.300 2 V C -0.002 176.137 176.094 0.074 0.000 1.034 2 V CA 0.728 63.069 62.300 0.069 0.000 1.115 2 V CB 0.764 32.506 31.823 -0.135 0.000 0.934 2 V HN 0.664 nan 8.190 nan 0.000 0.485 3 Q N 4.152 124.043 119.800 0.153 0.000 2.284 3 Q HA 0.585 4.830 4.340 -0.158 0.000 0.269 3 Q C -1.809 174.280 176.000 0.147 0.000 1.026 3 Q CA -0.650 55.222 55.803 0.115 0.000 0.831 3 Q CB 2.064 30.854 28.738 0.087 0.000 1.322 3 Q HN 0.693 nan 8.270 nan 0.000 0.419 4 L N 3.511 124.798 121.223 0.106 0.000 2.325 4 L HA 0.651 4.897 4.340 -0.158 0.000 0.281 4 L C -0.941 175.975 176.870 0.078 0.000 1.004 4 L CA -0.974 53.922 54.840 0.094 0.000 0.823 4 L CB 1.893 43.984 42.059 0.052 0.000 1.236 4 L HN 0.343 nan 8.230 nan 0.000 0.415 5 V N 3.260 123.213 119.914 0.064 0.000 2.448 5 V HA 0.385 4.410 4.120 -0.158 0.000 0.295 5 V C -0.180 175.950 176.094 0.061 0.000 1.025 5 V CA -0.655 61.682 62.300 0.062 0.000 0.859 5 V CB 1.727 33.579 31.823 0.048 0.000 0.988 5 V HN 0.742 nan 8.190 nan 0.000 0.431 6 Q N 1.799 121.648 119.800 0.082 0.000 2.215 6 Q HA 0.554 4.800 4.340 -0.158 0.000 0.256 6 Q C 0.229 176.286 176.000 0.094 0.000 0.972 6 Q CA -0.609 55.258 55.803 0.107 0.000 0.889 6 Q CB 1.949 30.773 28.738 0.143 0.000 1.281 6 Q HN 0.887 nan 8.270 nan 0.000 0.456 7 S N -0.110 115.654 115.700 0.107 0.000 2.596 7 S HA 0.368 4.743 4.470 -0.158 0.000 0.260 7 S C 0.528 175.170 174.600 0.070 0.000 1.336 7 S CA -0.574 57.675 58.200 0.082 0.000 0.993 7 S CB 0.450 63.703 63.200 0.088 0.000 0.923 7 S HN 0.707 nan 8.310 nan 0.000 0.567 8 G N -0.301 108.529 108.800 0.051 0.000 2.606 8 G HA2 0.499 4.365 3.960 -0.158 0.000 0.252 8 G HA3 0.499 4.365 3.960 -0.158 0.000 0.252 8 G C 0.256 175.177 174.900 0.036 0.000 1.206 8 G CA -0.480 44.643 45.100 0.038 0.000 0.861 8 G HN 1.215 nan 8.290 nan 0.000 0.561 9 A N 0.416 123.252 122.820 0.026 0.000 2.555 9 A HA 0.415 4.640 4.320 -0.158 0.000 0.233 9 A C 0.375 177.972 177.584 0.021 0.000 1.060 9 A CA 0.366 52.418 52.037 0.024 0.000 0.759 9 A CB 0.182 19.188 19.000 0.008 0.000 0.995 9 A HN 0.570 nan 8.150 nan 0.000 0.506 10 E N 0.861 121.079 120.200 0.030 0.000 2.248 10 E HA 0.483 4.738 4.350 -0.158 0.000 0.267 10 E C -1.468 175.155 176.600 0.039 0.000 0.877 10 E CA -0.620 55.797 56.400 0.028 0.000 0.759 10 E CB 2.044 31.758 29.700 0.023 0.000 1.182 10 E HN 0.304 nan 8.360 nan 0.000 0.418 11 V N 3.903 123.842 119.914 0.041 0.000 2.378 11 V HA 0.385 4.410 4.120 -0.158 0.000 0.288 11 V C -0.104 176.050 176.094 0.100 0.000 1.016 11 V CA -0.702 61.643 62.300 0.075 0.000 0.840 11 V CB 1.277 33.127 31.823 0.047 0.000 0.994 11 V HN 0.428 nan 8.190 nan 0.000 0.431 12 K N 3.472 123.943 120.400 0.118 0.000 2.444 12 K HA 0.654 4.880 4.320 -0.158 0.000 0.252 12 K C -0.889 175.773 176.600 0.102 0.000 0.993 12 K CA -0.943 55.398 56.287 0.090 0.000 0.847 12 K CB 2.757 35.288 32.500 0.052 0.000 1.340 12 K HN 0.449 nan 8.250 nan 0.000 0.446 13 K N 1.421 121.860 120.400 0.065 0.000 2.098 13 K HA 0.404 4.630 4.320 -0.158 0.000 0.258 13 K C -2.442 174.172 176.600 0.025 0.000 0.973 13 K CA -1.912 54.400 56.287 0.042 0.000 0.898 13 K CB 0.741 33.255 32.500 0.024 0.000 1.057 13 K HN 0.203 nan 8.250 nan 0.000 0.447 14 P HA -0.065 nan 4.420 nan 0.000 0.265 14 P C 0.578 177.876 177.300 -0.003 0.000 1.193 14 P CA 0.894 63.998 63.100 0.005 0.000 0.765 14 P CB 0.466 32.165 31.700 -0.003 0.000 0.823 15 G N 1.590 110.385 108.800 -0.007 0.000 2.258 15 G HA2 -0.210 3.656 3.960 -0.158 0.000 0.233 15 G HA3 -0.210 3.656 3.960 -0.158 0.000 0.233 15 G C 0.070 174.960 174.900 -0.016 0.000 1.006 15 G CA -0.333 44.758 45.100 -0.014 0.000 0.620 15 G HN 0.549 nan 8.290 nan 0.000 0.511 16 E N 1.384 121.577 120.200 -0.010 0.000 2.373 16 E HA 0.491 4.746 4.350 -0.158 0.000 0.263 16 E C 0.814 177.399 176.600 -0.025 0.000 1.073 16 E CA 0.298 56.690 56.400 -0.013 0.000 0.894 16 E CB 0.924 30.622 29.700 -0.002 0.000 1.008 16 E HN 0.531 nan 8.360 nan 0.000 0.420 17 S N 1.802 117.483 115.700 -0.033 0.000 2.672 17 S HA 0.635 5.010 4.470 -0.158 0.000 0.276 17 S C -0.617 173.951 174.600 -0.052 0.000 1.207 17 S CA -0.891 57.280 58.200 -0.048 0.000 1.002 17 S CB 1.106 64.275 63.200 -0.053 0.000 0.998 17 S HN 0.335 nan 8.310 nan 0.000 0.542 18 L N 0.251 121.430 121.223 -0.074 0.000 2.611 18 L HA 0.599 4.845 4.340 -0.158 0.000 0.260 18 L C -1.306 175.499 176.870 -0.109 0.000 0.924 18 L CA -0.319 54.473 54.840 -0.080 0.000 0.901 18 L CB 1.924 43.932 42.059 -0.084 0.000 1.369 18 L HN 0.949 nan 8.230 nan 0.000 0.415 19 K N 5.777 126.126 120.400 -0.086 0.000 2.413 19 K HA 0.734 4.960 4.320 -0.158 0.000 0.257 19 K C -1.010 175.575 176.600 -0.024 0.000 0.946 19 K CA -0.681 55.558 56.287 -0.080 0.000 0.823 19 K CB 1.206 33.656 32.500 -0.084 0.000 1.109 19 K HN 0.722 nan 8.250 nan 0.000 0.427 20 I N 0.173 120.708 120.570 -0.057 0.000 2.750 20 I HA 0.631 4.706 4.170 -0.158 0.000 0.308 20 I C -0.457 175.744 176.117 0.141 0.000 1.016 20 I CA -0.635 60.672 61.300 0.012 0.000 1.098 20 I CB 2.104 40.064 38.000 -0.067 0.000 1.279 20 I HN 0.589 nan 8.210 nan 0.000 0.454 21 S N 3.179 119.006 115.700 0.212 0.000 2.632 21 S HA 0.704 5.079 4.470 -0.158 0.000 0.289 21 S C -1.037 173.699 174.600 0.227 0.000 1.115 21 S CA -0.741 57.566 58.200 0.178 0.000 0.889 21 S CB 1.658 64.892 63.200 0.057 0.000 1.116 21 S HN 0.996 nan 8.310 nan 0.000 0.486 22 c N 1.918 120.579 118.600 0.101 0.000 2.522 22 c HA 0.774 5.249 4.570 -0.158 0.000 0.344 22 c C -0.927 173.151 174.090 -0.021 0.000 1.104 22 c CA -0.442 55.913 56.329 0.043 0.000 1.317 22 c CB 0.232 42.689 42.510 -0.089 0.000 1.896 22 c HN 1.063 nan 8.230 nan 0.000 0.443 23 K N 3.888 124.280 120.400 -0.013 0.000 2.240 23 K HA 0.690 4.916 4.320 -0.158 0.000 0.271 23 K C 0.206 176.822 176.600 0.026 0.000 1.018 23 K CA 0.076 56.334 56.287 -0.048 0.000 0.874 23 K CB 1.190 33.656 32.500 -0.057 0.000 1.098 23 K HN 0.913 nan 8.250 nan 0.000 0.458 24 G N 1.933 110.766 108.800 0.055 0.000 2.389 24 G HA2 0.550 4.415 3.960 -0.158 0.000 0.317 24 G HA3 0.550 4.415 3.960 -0.158 0.000 0.317 24 G C -1.088 173.803 174.900 -0.014 0.000 1.137 24 G CA -0.505 44.701 45.100 0.175 0.000 0.870 24 G HN 0.760 nan 8.290 nan 0.000 0.496 25 S N -0.863 114.864 115.700 0.044 0.000 2.596 25 S HA 0.685 5.060 4.470 -0.158 0.000 0.270 25 S C 0.430 175.087 174.600 0.095 0.000 1.155 25 S CA 0.098 58.283 58.200 -0.026 0.000 0.827 25 S CB 1.490 64.687 63.200 -0.004 0.000 1.130 25 S HN 2.421 nan 8.310 nan 0.000 0.467 26 G N 0.111 108.942 108.800 0.052 0.000 2.136 26 G HA2 -0.074 3.791 3.960 -0.158 0.000 0.242 26 G HA3 -0.074 3.791 3.960 -0.158 0.000 0.242 26 G C -0.313 174.718 174.900 0.218 0.000 0.989 26 G CA 1.064 46.235 45.100 0.118 0.000 0.682 26 G HN 2.184 nan 8.290 nan 0.000 0.522 27 Y N -2.983 117.339 120.300 0.035 0.000 2.779 27 Y HA 0.733 5.188 4.550 -0.158 0.000 0.340 27 Y C -0.182 175.797 175.900 0.132 0.000 1.252 27 Y CA -0.957 57.173 58.100 0.050 0.000 1.072 27 Y CB 0.588 39.012 38.460 -0.061 0.000 1.343 27 Y HN 0.529 nan 8.280 nan 0.000 0.450 28 S N 2.317 118.177 115.700 0.266 0.000 2.498 28 S HA 0.113 4.488 4.470 -0.158 0.000 0.314 28 S C 0.740 175.483 174.600 0.239 0.000 1.141 28 S CA -0.414 57.901 58.200 0.192 0.000 1.087 28 S CB -0.987 62.353 63.200 0.233 0.000 1.178 28 S HN 0.657 nan 8.310 nan 0.000 0.533 29 F N 4.544 124.360 119.950 -0.222 0.000 2.111 29 F HA -0.172 4.260 4.527 -0.158 0.000 0.300 29 F C 2.511 178.431 175.800 0.200 0.000 1.088 29 F CA 2.389 60.312 58.000 -0.129 0.000 1.243 29 F CB -0.665 38.231 39.000 -0.173 0.000 0.996 29 F HN 0.582 nan 8.300 nan 0.000 0.483 30 T N -0.371 114.311 114.554 0.213 0.000 3.035 30 T HA -0.108 4.148 4.350 -0.158 0.000 0.268 30 T C 1.495 176.237 174.700 0.070 0.000 1.109 30 T CA 1.367 63.542 62.100 0.124 0.000 1.119 30 T CB -0.443 68.525 68.868 0.166 0.000 0.900 30 T HN 0.244 nan 8.240 nan 0.000 0.503 31 N N 0.149 118.902 118.700 0.088 0.000 2.412 31 N HA 0.121 4.766 4.740 -0.158 0.000 0.184 31 N C -0.942 174.310 175.510 -0.430 0.000 1.101 31 N CA 0.395 53.350 53.050 -0.158 0.000 0.881 31 N CB 0.208 38.536 38.487 -0.266 0.000 0.969 31 N HN 0.482 nan 8.380 nan 0.000 0.459 32 Y N -1.095 119.245 120.300 0.067 0.000 2.406 32 Y HA 0.321 4.777 4.550 -0.158 0.000 0.340 32 Y C -0.296 175.682 175.900 0.131 0.000 0.975 32 Y CA -1.433 56.679 58.100 0.020 0.000 1.056 32 Y CB 0.680 39.102 38.460 -0.064 0.000 1.210 32 Y HN -0.119 nan 8.280 nan 0.000 0.448 33 W N 3.885 125.174 121.300 -0.019 0.000 2.150 33 W HA 0.355 4.920 4.660 -0.158 0.000 0.341 33 W C -0.394 176.114 176.519 -0.018 0.000 1.276 33 W CA -1.033 56.290 57.345 -0.036 0.000 1.238 33 W CB 0.198 29.575 29.460 -0.137 0.000 1.128 33 W HN 0.178 nan 8.180 nan 0.000 0.581 34 I N 2.217 122.923 120.570 0.226 0.000 2.433 34 I HA 0.224 4.299 4.170 -0.158 0.000 0.292 34 I C 0.047 176.239 176.117 0.126 0.000 1.001 34 I CA -0.843 60.497 61.300 0.068 0.000 1.119 34 I CB 1.362 39.338 38.000 -0.040 0.000 1.289 34 I HN 0.173 nan 8.210 nan 0.000 0.438 35 S N 4.525 120.234 115.700 0.016 0.000 2.638 35 S HA 0.599 4.974 4.470 -0.158 0.000 0.298 35 S C -1.204 173.206 174.600 -0.316 0.000 1.111 35 S CA -0.474 57.761 58.200 0.059 0.000 1.027 35 S CB 1.509 64.864 63.200 0.257 0.000 1.064 35 S HN 0.421 nan 8.310 nan 0.000 0.525 36 W N 0.945 122.129 121.300 -0.193 0.000 2.666 36 W HA 0.675 5.240 4.660 -0.158 0.000 0.334 36 W C -1.059 175.313 176.519 -0.244 0.000 1.051 36 W CA -0.504 56.735 57.345 -0.177 0.000 1.224 36 W CB 1.325 30.696 29.460 -0.149 0.000 1.405 36 W HN 0.268 nan 8.180 nan 0.000 0.513 37 V N 3.223 123.243 119.914 0.176 0.000 2.686 37 V HA 0.484 4.510 4.120 -0.158 0.000 0.306 37 V C -0.442 175.783 176.094 0.217 0.000 1.065 37 V CA -1.376 61.013 62.300 0.148 0.000 0.894 37 V CB 1.776 33.740 31.823 0.234 0.000 1.004 37 V HN 0.514 nan 8.190 nan 0.000 0.424 38 R N 2.918 123.464 120.500 0.077 0.000 2.407 38 R HA 0.611 4.857 4.340 -0.158 0.000 0.303 38 R C -0.638 175.664 176.300 0.003 0.000 0.981 38 R CA -0.465 55.581 56.100 -0.090 0.000 0.905 38 R CB 1.310 31.582 30.300 -0.047 0.000 1.099 38 R HN 0.813 nan 8.270 nan 0.000 0.459 39 Q N 5.350 125.094 119.800 -0.093 0.000 2.397 39 Q HA 0.248 4.494 4.340 -0.158 0.000 0.260 39 Q C -0.946 175.025 176.000 -0.049 0.000 1.002 39 Q CA -0.451 55.361 55.803 0.015 0.000 0.716 39 Q CB 1.340 30.163 28.738 0.141 0.000 1.258 39 Q HN 0.609 nan 8.270 nan 0.000 0.477 40 M N 3.694 123.290 119.600 -0.008 0.000 2.226 40 M HA 0.290 4.675 4.480 -0.158 0.000 0.324 40 M C -2.038 174.278 176.300 0.027 0.000 1.112 40 M CA -1.553 53.749 55.300 0.004 0.000 1.176 40 M CB 0.274 32.897 32.600 0.038 0.000 1.430 40 M HN 0.405 nan 8.290 nan 0.000 0.462 41 P HA 0.018 nan 4.420 nan 0.000 0.261 41 P C 0.571 177.903 177.300 0.054 0.000 1.183 41 P CA 0.910 64.041 63.100 0.052 0.000 0.761 41 P CB 0.229 31.972 31.700 0.072 0.000 0.785 42 G N 1.544 110.375 108.800 0.051 0.000 2.155 42 G HA2 -0.230 3.635 3.960 -0.158 0.000 0.257 42 G HA3 -0.230 3.635 3.960 -0.158 0.000 0.257 42 G C 0.284 175.212 174.900 0.046 0.000 0.983 42 G CA 0.149 45.278 45.100 0.049 0.000 0.676 42 G HN 0.486 nan 8.290 nan 0.000 0.528 43 K N -0.268 120.162 120.400 0.049 0.000 2.312 43 K HA 0.752 4.978 4.320 -0.158 0.000 0.236 43 K C 0.970 177.604 176.600 0.057 0.000 1.079 43 K CA -0.071 56.247 56.287 0.053 0.000 0.900 43 K CB 0.659 33.194 32.500 0.058 0.000 1.297 43 K HN 0.314 nan 8.250 nan 0.000 0.498 44 G N 0.014 108.854 108.800 0.066 0.000 2.532 44 G HA2 0.508 4.373 3.960 -0.158 0.000 0.291 44 G HA3 0.508 4.373 3.960 -0.158 0.000 0.291 44 G C -0.503 174.456 174.900 0.098 0.000 1.349 44 G CA -0.747 44.396 45.100 0.071 0.000 1.038 44 G HN 0.267 nan 8.290 nan 0.000 0.518 45 L N 0.059 121.349 121.223 0.112 0.000 2.326 45 L HA 0.392 4.638 4.340 -0.158 0.000 0.278 45 L C -0.119 176.873 176.870 0.204 0.000 1.092 45 L CA -0.124 54.812 54.840 0.160 0.000 0.810 45 L CB 1.130 43.286 42.059 0.161 0.000 1.153 45 L HN 0.484 nan 8.230 nan 0.000 0.439 46 E N 2.146 122.482 120.200 0.226 0.000 2.218 46 E HA 0.130 4.385 4.350 -0.158 0.000 0.263 46 E C -1.508 175.247 176.600 0.258 0.000 0.879 46 E CA -0.686 55.881 56.400 0.278 0.000 0.762 46 E CB 1.796 31.688 29.700 0.321 0.000 1.166 46 E HN 0.411 nan 8.360 nan 0.000 0.415 47 W N 5.163 126.548 121.300 0.141 0.000 2.303 47 W HA 0.094 4.660 4.660 -0.158 0.000 0.318 47 W C 0.284 176.794 176.519 -0.016 0.000 1.362 47 W CA 0.270 57.663 57.345 0.079 0.000 1.234 47 W CB 0.491 30.057 29.460 0.177 0.000 1.248 47 W HN 0.693 nan 8.180 nan 0.000 0.546 48 M N 4.482 123.547 119.600 -0.891 0.000 2.556 48 M HA 0.350 4.735 4.480 -0.158 0.000 0.264 48 M C 1.078 176.672 176.300 -1.177 0.000 1.163 48 M CA 1.151 55.753 55.300 -1.163 0.000 1.186 48 M CB 0.057 32.033 32.600 -1.041 0.000 1.321 48 M HN 0.545 nan 8.290 nan 0.000 0.485 49 G N 0.206 108.055 108.800 -1.585 0.000 2.315 49 G HA2 0.399 4.264 3.960 -0.158 0.000 0.294 49 G HA3 0.399 4.264 3.960 -0.158 0.000 0.294 49 G C -2.102 172.516 174.900 -0.470 0.000 1.300 49 G CA -0.908 43.380 45.100 -1.355 0.000 0.843 49 G HN 0.237 nan 8.290 nan 0.000 0.527 50 F N -1.047 118.810 119.950 -0.156 0.000 2.664 50 F HA 0.925 5.357 4.527 -0.158 0.000 0.317 50 F C -0.433 175.310 175.800 -0.094 0.000 1.108 50 F CA -1.228 56.817 58.000 0.076 0.000 0.957 50 F CB 1.376 40.625 39.000 0.415 0.000 1.365 50 F HN 0.788 nan 8.300 nan 0.000 0.475 51 I N -0.239 120.542 120.570 0.352 0.000 4.222 51 I HA 0.637 4.712 4.170 -0.158 0.000 0.237 51 I C -2.476 173.690 176.117 0.081 0.000 0.983 51 I CA -1.964 59.419 61.300 0.139 0.000 1.516 51 I CB 2.497 40.545 38.000 0.081 0.000 1.243 51 I HN 0.490 nan 8.210 nan 0.000 0.394 52 P HA 0.169 nan 4.420 nan 0.000 0.474 52 P C 0.727 178.093 177.300 0.111 0.000 1.161 52 P CA 0.540 63.684 63.100 0.073 0.000 1.921 52 P CB 0.659 32.304 31.700 -0.091 0.000 1.367 53 S N 0.903 116.653 115.700 0.084 0.000 2.368 53 S HA -0.133 4.242 4.470 -0.158 0.000 0.224 53 S C 1.300 175.948 174.600 0.080 0.000 1.029 53 S CA 1.874 60.129 58.200 0.091 0.000 0.988 53 S CB -1.133 62.119 63.200 0.086 0.000 0.838 53 S HN 0.120 nan 8.310 nan 0.000 0.462 54 D N -1.287 119.154 120.400 0.068 0.000 2.500 54 D HA 0.324 4.869 4.640 -0.158 0.000 0.217 54 D C 0.565 176.912 176.300 0.078 0.000 1.159 54 D CA 0.490 54.532 54.000 0.069 0.000 0.828 54 D CB -0.083 40.753 40.800 0.060 0.000 1.039 54 D HN 0.250 nan 8.370 nan 0.000 0.512 55 S N -1.175 114.569 115.700 0.074 0.000 3.382 55 S HA -0.278 4.097 4.470 -0.158 0.000 0.293 55 S C -0.128 174.495 174.600 0.038 0.000 1.262 55 S CA 0.045 58.283 58.200 0.064 0.000 0.969 55 S CB -2.403 60.838 63.200 0.068 0.000 1.136 55 S HN 0.648 nan 8.310 nan 0.000 0.635 56 Y N 3.244 123.493 120.300 -0.084 0.000 2.632 56 Y HA 0.418 4.874 4.550 -0.158 0.000 0.329 56 Y C 0.672 176.454 175.900 -0.196 0.000 1.174 56 Y CA 1.180 59.208 58.100 -0.121 0.000 1.469 56 Y CB 0.526 38.906 38.460 -0.133 0.000 1.242 56 Y HN 0.373 nan 8.280 nan 0.000 0.540 57 T N 4.124 118.180 114.554 -0.830 0.000 2.932 57 T HA 0.467 4.722 4.350 -0.158 0.000 0.289 57 T C -0.997 172.965 174.700 -1.230 0.000 1.039 57 T CA -1.159 60.414 62.100 -0.878 0.000 1.024 57 T CB 1.856 70.378 68.868 -0.578 0.000 1.090 57 T HN 0.742 nan 8.240 nan 0.000 0.496 58 N N 0.388 118.322 118.700 -1.276 0.000 2.324 58 N HA 0.348 4.993 4.740 -0.158 0.000 0.285 58 N C -2.077 172.943 175.510 -0.816 0.000 1.076 58 N CA -0.433 52.090 53.050 -0.879 0.000 0.864 58 N CB 2.254 40.227 38.487 -0.856 0.000 1.632 58 N HN 0.699 nan 8.380 nan 0.000 0.478 59 Y N 0.488 120.669 120.300 -0.200 0.000 2.485 59 Y HA 0.604 5.060 4.550 -0.158 0.000 0.345 59 Y C 0.640 176.560 175.900 0.033 0.000 0.998 59 Y CA -0.810 57.182 58.100 -0.181 0.000 1.059 59 Y CB 1.633 40.026 38.460 -0.111 0.000 1.234 59 Y HN 0.536 nan 8.280 nan 0.000 0.461 60 A N 3.365 126.288 122.820 0.173 0.000 2.483 60 A HA 0.201 4.426 4.320 -0.158 0.000 0.238 60 A C -1.708 176.082 177.584 0.343 0.000 1.070 60 A CA -0.931 51.360 52.037 0.423 0.000 0.770 60 A CB -0.167 19.150 19.000 0.528 0.000 1.008 60 A HN 0.669 nan 8.150 nan 0.000 0.497 61 P HA -0.214 nan 4.420 nan 0.000 0.216 61 P C 1.594 178.943 177.300 0.082 0.000 1.154 61 P CA 2.323 65.517 63.100 0.157 0.000 0.865 61 P CB -0.023 31.759 31.700 0.136 0.000 0.789 62 S N -2.600 113.129 115.700 0.050 0.000 2.515 62 S HA -0.032 4.343 4.470 -0.158 0.000 0.231 62 S C 1.356 175.731 174.600 -0.374 0.000 0.987 62 S CA 0.816 58.905 58.200 -0.185 0.000 0.936 62 S CB -1.243 61.779 63.200 -0.297 0.000 0.766 62 S HN 0.084 nan 8.310 nan 0.000 0.528 63 F N 0.810 120.772 119.950 0.021 0.000 2.720 63 F HA 0.407 4.839 4.527 -0.158 0.000 0.301 63 F C 0.992 176.714 175.800 -0.131 0.000 1.103 63 F CA -0.831 57.156 58.000 -0.023 0.000 1.291 63 F CB -0.140 38.870 39.000 0.016 0.000 1.086 63 F HN 0.124 nan 8.300 nan 0.000 0.592 64 Q N 1.009 120.823 119.800 0.024 0.000 2.269 64 Q HA 0.312 4.557 4.340 -0.158 0.000 0.300 64 Q C 1.277 177.150 176.000 -0.212 0.000 1.070 64 Q CA 1.241 56.945 55.803 -0.165 0.000 0.957 64 Q CB 0.408 29.121 28.738 -0.043 0.000 1.131 64 Q HN 0.547 nan 8.270 nan 0.000 0.377 65 G N 3.316 111.910 108.800 -0.344 0.000 2.234 65 G HA2 -0.341 3.524 3.960 -0.158 0.000 0.260 65 G HA3 -0.341 3.524 3.960 -0.158 0.000 0.260 65 G C 0.793 175.581 174.900 -0.187 0.000 0.987 65 G CA 0.633 45.591 45.100 -0.236 0.000 0.625 65 G HN 0.582 nan 8.290 nan 0.000 0.532 66 Q N -0.355 119.345 119.800 -0.167 0.000 2.250 66 Q HA 0.448 4.694 4.340 -0.158 0.000 0.200 66 Q C 1.424 177.374 176.000 -0.084 0.000 0.941 66 Q CA 1.536 57.284 55.803 -0.092 0.000 0.872 66 Q CB 0.543 29.256 28.738 -0.042 0.000 0.965 66 Q HN 1.335 nan 8.270 nan 0.000 0.480 67 V N -4.208 115.631 119.914 -0.124 0.000 3.159 67 V HA 0.791 4.817 4.120 -0.158 0.000 0.308 67 V C -0.647 175.345 176.094 -0.171 0.000 1.190 67 V CA -0.897 61.332 62.300 -0.118 0.000 1.037 67 V CB 2.191 33.977 31.823 -0.061 0.000 1.060 67 V HN -0.137 nan 8.190 nan 0.000 0.437 68 T N 2.929 117.420 114.554 -0.105 0.000 2.812 68 T HA 0.699 4.954 4.350 -0.158 0.000 0.282 68 T C -0.446 174.269 174.700 0.024 0.000 0.990 68 T CA -0.096 61.995 62.100 -0.015 0.000 0.960 68 T CB 1.114 69.949 68.868 -0.055 0.000 0.948 68 T HN 0.660 nan 8.240 nan 0.000 0.438 69 I N 3.371 124.037 120.570 0.160 0.000 2.359 69 I HA 0.549 4.624 4.170 -0.158 0.000 0.294 69 I C 0.538 176.714 176.117 0.099 0.000 0.987 69 I CA -0.287 61.040 61.300 0.046 0.000 1.225 69 I CB 1.423 39.413 38.000 -0.016 0.000 1.366 69 I HN 0.734 nan 8.210 nan 0.000 0.466 70 S N 4.383 120.191 115.700 0.180 0.000 2.720 70 S HA 0.964 5.339 4.470 -0.158 0.000 0.287 70 S C -0.960 173.855 174.600 0.358 0.000 1.168 70 S CA -0.847 57.484 58.200 0.219 0.000 0.832 70 S CB 2.293 65.589 63.200 0.160 0.000 1.166 70 S HN 0.806 nan 8.310 nan 0.000 0.493 71 A N 0.115 123.139 122.820 0.339 0.000 2.547 71 A HA 0.717 4.942 4.320 -0.158 0.000 0.297 71 A C -1.989 175.796 177.584 0.334 0.000 1.056 71 A CA -0.501 51.762 52.037 0.378 0.000 0.688 71 A CB 1.741 20.967 19.000 0.376 0.000 1.282 71 A HN 0.713 nan 8.150 nan 0.000 0.400 72 D N 1.404 121.983 120.400 0.299 0.000 2.458 72 D HA 0.216 4.761 4.640 -0.158 0.000 0.258 72 D C 1.162 177.492 176.300 0.049 0.000 1.134 72 D CA -0.287 53.827 54.000 0.190 0.000 0.915 72 D CB 1.130 42.071 40.800 0.235 0.000 1.028 72 D HN 0.620 nan 8.370 nan 0.000 0.508 73 K N 0.844 121.328 120.400 0.141 0.000 2.152 73 K HA -0.175 4.051 4.320 -0.158 0.000 0.206 73 K C 1.251 177.843 176.600 -0.013 0.000 1.048 73 K CA 1.521 57.894 56.287 0.144 0.000 0.933 73 K CB 0.049 32.694 32.500 0.242 0.000 0.721 73 K HN 0.130 nan 8.250 nan 0.000 0.447 74 S N 1.684 117.387 115.700 0.005 0.000 2.381 74 S HA -0.189 4.186 4.470 -0.158 0.000 0.230 74 S C 1.845 176.399 174.600 -0.077 0.000 1.052 74 S CA 1.889 60.080 58.200 -0.016 0.000 1.068 74 S CB -0.652 62.551 63.200 0.005 0.000 0.918 74 S HN 0.685 nan 8.310 nan 0.000 0.448 75 I N -2.152 118.339 120.570 -0.132 0.000 3.856 75 I HA 0.419 4.494 4.170 -0.158 0.000 0.330 75 I C -0.220 175.666 176.117 -0.384 0.000 1.546 75 I CA -0.500 60.692 61.300 -0.180 0.000 1.132 75 I CB -0.020 37.922 38.000 -0.097 0.000 1.157 75 I HN -0.047 nan 8.210 nan 0.000 0.440 76 S N 0.949 116.239 115.700 -0.683 0.000 3.559 76 S HA -0.161 4.214 4.470 -0.158 0.000 0.369 76 S C 0.288 174.061 174.600 -1.378 0.000 0.987 76 S CA 1.153 58.393 58.200 -1.599 0.000 1.187 76 S CB -1.878 60.822 63.200 -0.833 0.000 0.914 76 S HN 0.770 nan 8.310 nan 0.000 0.480 77 T N 1.288 115.300 114.554 -0.904 0.000 2.861 77 T HA 0.733 4.988 4.350 -0.158 0.000 0.287 77 T C 0.014 174.567 174.700 -0.246 0.000 1.003 77 T CA 0.071 61.891 62.100 -0.468 0.000 0.977 77 T CB 1.907 70.521 68.868 -0.422 0.000 0.996 77 T HN 0.577 nan 8.240 nan 0.000 0.448 78 A N 2.668 125.423 122.820 -0.107 0.000 2.340 78 A HA 0.882 5.107 4.320 -0.158 0.000 0.331 78 A C -1.657 175.919 177.584 -0.014 0.000 1.140 78 A CA -0.632 51.479 52.037 0.123 0.000 0.801 78 A CB 0.798 19.996 19.000 0.330 0.000 1.234 78 A HN 0.797 nan 8.150 nan 0.000 0.469 79 Y N -0.038 120.500 120.300 0.396 0.000 2.536 79 Y HA 0.646 5.101 4.550 -0.158 0.000 0.347 79 Y C -0.488 175.286 175.900 -0.210 0.000 1.000 79 Y CA -0.872 57.322 58.100 0.157 0.000 1.051 79 Y CB 2.212 40.695 38.460 0.039 0.000 1.259 79 Y HN 0.608 nan 8.280 nan 0.000 0.468 80 L N 3.635 124.559 121.223 -0.498 0.000 2.385 80 L HA 0.608 4.853 4.340 -0.158 0.000 0.273 80 L C -1.270 175.335 176.870 -0.442 0.000 0.990 80 L CA -0.556 53.779 54.840 -0.842 0.000 0.821 80 L CB 1.770 42.798 42.059 -1.718 0.000 1.279 80 L HN 0.798 nan 8.230 nan 0.000 0.412 81 Q N 4.895 124.507 119.800 -0.313 0.000 2.309 81 Q HA 0.817 5.062 4.340 -0.158 0.000 0.273 81 Q C -2.033 173.856 176.000 -0.186 0.000 1.040 81 Q CA -0.889 54.783 55.803 -0.218 0.000 0.834 81 Q CB 2.413 31.060 28.738 -0.152 0.000 1.345 81 Q HN 0.641 nan 8.270 nan 0.000 0.414 82 L N 1.128 122.336 121.223 -0.025 0.000 2.518 82 L HA 0.628 4.873 4.340 -0.158 0.000 0.257 82 L C -1.099 175.772 176.870 0.001 0.000 0.980 82 L CA -0.820 54.014 54.840 -0.011 0.000 0.837 82 L CB 2.915 44.972 42.059 -0.003 0.000 1.410 82 L HN 0.653 nan 8.230 nan 0.000 0.410 83 K N 0.058 120.467 120.400 0.015 0.000 2.340 83 K HA 0.637 4.863 4.320 -0.158 0.000 0.244 83 K C 0.483 177.106 176.600 0.039 0.000 0.973 83 K CA -0.465 55.833 56.287 0.018 0.000 0.828 83 K CB 2.128 34.635 32.500 0.010 0.000 1.226 83 K HN 0.647 nan 8.250 nan 0.000 0.437 84 A N 0.728 123.569 122.820 0.034 0.000 1.978 84 A HA -0.177 4.048 4.320 -0.158 0.000 0.220 84 A C 1.847 179.469 177.584 0.064 0.000 1.170 84 A CA 2.278 54.345 52.037 0.050 0.000 0.636 84 A CB -0.799 18.218 19.000 0.029 0.000 0.810 84 A HN 0.739 nan 8.150 nan 0.000 0.448 85 S N -0.255 115.475 115.700 0.051 0.000 2.507 85 S HA -0.091 4.284 4.470 -0.158 0.000 0.235 85 S C 0.824 175.482 174.600 0.096 0.000 0.988 85 S CA 1.021 59.256 58.200 0.059 0.000 0.944 85 S CB -0.276 62.944 63.200 0.034 0.000 0.762 85 S HN 0.535 nan 8.310 nan 0.000 0.526 86 D N 1.833 122.303 120.400 0.116 0.000 2.349 86 D HA 0.059 4.604 4.640 -0.158 0.000 0.224 86 D C -0.063 176.387 176.300 0.251 0.000 1.029 86 D CA 0.415 54.533 54.000 0.196 0.000 0.879 86 D CB -0.213 40.675 40.800 0.147 0.000 0.906 86 D HN 0.327 nan 8.370 nan 0.000 0.528 87 T N 1.480 116.137 114.554 0.172 0.000 2.829 87 T HA 0.413 4.668 4.350 -0.158 0.000 0.293 87 T C 0.254 175.027 174.700 0.122 0.000 0.970 87 T CA 0.096 62.295 62.100 0.165 0.000 1.168 87 T CB 0.753 69.705 68.868 0.139 0.000 0.911 87 T HN 0.176 nan 8.240 nan 0.000 0.535 88 A N 3.860 126.742 122.820 0.103 0.000 2.489 88 A HA 0.609 4.834 4.320 -0.158 0.000 0.293 88 A C -1.167 176.326 177.584 -0.151 0.000 1.004 88 A CA -1.003 50.977 52.037 -0.095 0.000 0.626 88 A CB 0.789 19.595 19.000 -0.324 0.000 1.345 88 A HN 0.679 nan 8.150 nan 0.000 0.447 89 M N 0.718 120.172 119.600 -0.242 0.000 2.216 89 M HA 0.702 5.088 4.480 -0.158 0.000 0.356 89 M C -1.745 174.263 176.300 -0.488 0.000 1.205 89 M CA 0.122 55.267 55.300 -0.258 0.000 1.122 89 M CB 0.172 32.628 32.600 -0.239 0.000 1.571 89 M HN 0.487 nan 8.290 nan 0.000 0.464 90 Y N 4.297 124.502 120.300 -0.159 0.000 2.341 90 Y HA 0.533 4.988 4.550 -0.158 0.000 0.338 90 Y C -1.387 174.473 175.900 -0.067 0.000 0.965 90 Y CA -0.340 57.757 58.100 -0.004 0.000 1.108 90 Y CB 1.189 39.717 38.460 0.113 0.000 1.180 90 Y HN 0.558 nan 8.280 nan 0.000 0.458 91 Y N 1.761 122.289 120.300 0.380 0.000 2.429 91 Y HA 0.546 5.001 4.550 -0.158 0.000 0.342 91 Y C 0.184 176.081 175.900 -0.005 0.000 1.004 91 Y CA -1.446 56.808 58.100 0.257 0.000 1.075 91 Y CB 1.364 40.061 38.460 0.395 0.000 1.214 91 Y HN 0.735 nan 8.280 nan 0.000 0.455 92 c N 0.867 119.335 118.600 -0.221 0.000 2.366 92 c HA 1.008 5.484 4.570 -0.158 0.000 0.345 92 c C -0.055 173.729 174.090 -0.510 0.000 1.209 92 c CA -0.734 55.099 56.329 -0.826 0.000 2.050 92 c CB 0.142 41.871 42.510 -1.303 0.000 2.359 92 c HN 1.008 nan 8.230 nan 0.000 0.527 93 A N 2.878 125.305 122.820 -0.655 0.000 2.486 93 A HA 0.782 5.007 4.320 -0.158 0.000 0.300 93 A C -0.543 176.800 177.584 -0.402 0.000 1.048 93 A CA -0.643 50.952 52.037 -0.736 0.000 0.696 93 A CB 1.034 19.130 19.000 -1.507 0.000 1.278 93 A HN 1.043 nan 8.150 nan 0.000 0.405 94 R N 1.358 121.675 120.500 -0.304 0.000 2.390 94 R HA 0.351 4.596 4.340 -0.158 0.000 0.291 94 R C -0.600 175.653 176.300 -0.079 0.000 1.070 94 R CA -0.071 55.914 56.100 -0.190 0.000 1.014 94 R CB 0.541 30.635 30.300 -0.343 0.000 1.007 94 R HN 0.824 nan 8.270 nan 0.000 0.466 95 Q N 3.263 123.070 119.800 0.012 0.000 2.278 95 Q HA 0.307 4.553 4.340 -0.158 0.000 0.257 95 Q C -1.199 174.773 176.000 -0.047 0.000 0.928 95 Q CA -0.682 55.112 55.803 -0.016 0.000 0.932 95 Q CB 1.859 30.599 28.738 0.003 0.000 1.221 95 Q HN 0.311 nan 8.270 nan 0.000 0.434 96 L N 3.321 124.480 121.223 -0.107 0.000 2.343 96 L HA 0.326 4.571 4.340 -0.158 0.000 0.278 96 L C -1.716 175.091 176.870 -0.105 0.000 0.996 96 L CA -0.646 54.165 54.840 -0.047 0.000 0.831 96 L CB 0.996 43.014 42.059 -0.068 0.000 1.232 96 L HN 0.533 nan 8.230 nan 0.000 0.413 97 Y N 5.389 125.545 120.300 -0.241 0.000 2.531 97 Y HA 0.447 4.903 4.550 -0.158 0.000 0.347 97 Y C -0.246 175.540 175.900 -0.189 0.000 1.024 97 Y CA 0.202 58.141 58.100 -0.268 0.000 1.306 97 Y CB 0.276 38.535 38.460 -0.334 0.000 1.149 97 Y HN 0.703 nan 8.280 nan 0.000 0.527 98 Q N 3.903 123.440 119.800 -0.438 0.000 2.379 98 Q HA 0.580 4.826 4.340 -0.158 0.000 0.278 98 Q C 0.485 176.241 176.000 -0.407 0.000 1.068 98 Q CA -0.679 54.925 55.803 -0.332 0.000 0.816 98 Q CB 1.902 30.527 28.738 -0.188 0.000 1.387 98 Q HN 0.776 nan 8.270 nan 0.000 0.413 99 G N 1.463 110.078 108.800 -0.309 0.000 3.781 99 G HA2 -0.376 3.489 3.960 -0.158 0.000 0.224 99 G HA3 -0.376 3.489 3.960 -0.158 0.000 0.224 99 G C -0.163 174.519 174.900 -0.364 0.000 1.335 99 G CA 0.778 45.718 45.100 -0.267 0.000 1.052 99 G HN 0.601 nan 8.290 nan 0.000 0.598 100 F N 3.455 123.372 119.950 -0.056 0.000 2.556 100 F HA 0.337 4.770 4.527 -0.157 0.000 0.344 100 F C 1.593 177.362 175.800 -0.052 0.000 1.255 100 F CA -0.448 57.447 58.000 -0.176 0.000 1.091 100 F CB 0.398 39.191 39.000 -0.345 0.000 1.325 100 F HN 0.364 nan 8.300 nan 0.000 0.627 101 D N -0.590 119.815 120.400 0.009 0.000 2.323 101 D HA -0.035 4.510 4.640 -0.158 0.000 0.209 101 D C 0.383 176.713 176.300 0.050 0.000 0.973 101 D CA 0.433 54.444 54.000 0.018 0.000 0.874 101 D CB 0.440 41.193 40.800 -0.079 0.000 0.930 101 D HN 0.308 nan 8.370 nan 0.000 0.521 102 S N -0.971 114.718 115.700 -0.018 0.000 2.572 102 S HA 0.498 4.873 4.470 -0.158 0.000 0.274 102 S C -2.179 172.406 174.600 -0.026 0.000 1.150 102 S CA -0.843 57.373 58.200 0.027 0.000 0.944 102 S CB 0.493 63.632 63.200 -0.102 0.000 1.071 102 S HN 0.164 nan 8.310 nan 0.000 0.479 103 W N 2.329 123.598 121.300 -0.052 0.000 2.666 103 W HA 0.672 5.238 4.660 -0.157 0.000 0.334 103 W C 0.814 177.333 176.519 -0.001 0.000 1.051 103 W CA -0.472 56.841 57.345 -0.053 0.000 1.224 103 W CB 1.121 30.510 29.460 -0.118 0.000 1.405 103 W HN 0.869 nan 8.180 nan 0.000 0.513 104 G N 1.540 110.484 108.800 0.240 0.000 2.667 104 G HA2 0.145 4.011 3.960 -0.158 0.000 0.250 104 G HA3 0.145 4.011 3.960 -0.158 0.000 0.250 104 G C 0.706 175.807 174.900 0.336 0.000 1.212 104 G CA -0.375 44.854 45.100 0.215 0.000 0.874 104 G HN 0.559 nan 8.290 nan 0.000 0.561 105 Q N -0.005 119.940 119.800 0.242 0.000 2.472 105 Q HA 0.229 4.474 4.340 -0.158 0.000 0.208 105 Q C 0.808 176.968 176.000 0.268 0.000 0.958 105 Q CA 0.908 56.855 55.803 0.241 0.000 0.932 105 Q CB -0.343 28.479 28.738 0.139 0.000 1.007 105 Q HN 1.820 nan 8.270 nan 0.000 0.508 106 G N 0.264 109.187 108.800 0.205 0.000 2.719 106 G HA2 -0.143 3.723 3.960 -0.158 0.000 0.686 106 G HA3 -0.143 3.723 3.960 -0.158 0.000 0.686 106 G C -0.943 173.930 174.900 -0.046 0.000 1.201 106 G CA -0.258 44.736 45.100 -0.176 0.000 0.768 106 G HN 0.192 nan 8.290 nan 0.000 0.629 107 T N 2.028 116.563 114.554 -0.031 0.000 2.847 107 T HA 0.505 4.760 4.350 -0.158 0.000 0.291 107 T C 0.022 174.764 174.700 0.070 0.000 0.998 107 T CA -0.459 61.679 62.100 0.064 0.000 0.967 107 T CB 1.527 70.480 68.868 0.142 0.000 0.954 107 T HN 0.877 nan 8.240 nan 0.000 0.441 108 L N 5.455 126.705 121.223 0.044 0.000 2.319 108 L HA 0.513 4.758 4.340 -0.158 0.000 0.280 108 L C -0.709 176.222 176.870 0.102 0.000 1.099 108 L CA 0.068 54.942 54.840 0.057 0.000 0.828 108 L CB 0.534 42.606 42.059 0.021 0.000 1.150 108 L HN 0.418 nan 8.230 nan 0.000 0.442 109 V N 4.521 124.538 119.914 0.172 0.000 2.378 109 V HA 0.451 4.476 4.120 -0.158 0.000 0.288 109 V C -0.012 176.177 176.094 0.158 0.000 1.016 109 V CA -0.515 61.884 62.300 0.166 0.000 0.840 109 V CB 1.573 33.522 31.823 0.211 0.000 0.994 109 V HN 0.823 nan 8.190 nan 0.000 0.431 110 T N 4.764 119.392 114.554 0.123 0.000 2.770 110 T HA 0.605 4.860 4.350 -0.158 0.000 0.283 110 T C -0.383 174.419 174.700 0.171 0.000 0.988 110 T CA -0.371 61.819 62.100 0.150 0.000 0.957 110 T CB 1.538 70.482 68.868 0.126 0.000 0.930 110 T HN 0.333 nan 8.240 nan 0.000 0.443 111 V N 2.948 122.967 119.914 0.174 0.000 2.444 111 V HA 0.815 4.840 4.120 -0.158 0.000 0.294 111 V C -0.148 176.034 176.094 0.148 0.000 1.022 111 V CA -0.566 61.821 62.300 0.145 0.000 0.850 111 V CB 1.601 33.483 31.823 0.099 0.000 0.992 111 V HN 0.906 nan 8.190 nan 0.000 0.426 112 S N 2.277 118.060 115.700 0.138 0.000 2.537 112 S HA 0.353 4.729 4.470 -0.158 0.000 0.271 112 S C 0.789 175.358 174.600 -0.052 0.000 1.148 112 S CA 0.150 58.378 58.200 0.046 0.000 0.868 112 S CB 2.124 65.374 63.200 0.083 0.000 1.115 112 S HN 1.008 nan 8.310 nan 0.000 0.461 113 S N 2.406 118.039 115.700 -0.112 0.000 2.561 113 S HA 0.317 4.692 4.470 -0.158 0.000 0.225 113 S C 0.974 175.441 174.600 -0.221 0.000 0.977 113 S CA 0.328 58.455 58.200 -0.123 0.000 0.926 113 S CB -0.465 62.678 63.200 -0.095 0.000 0.769 113 S HN 1.186 nan 8.310 nan 0.000 0.533 114 A N 1.561 124.117 122.820 -0.440 0.000 2.466 114 A HA 0.547 4.773 4.320 -0.158 0.000 0.238 114 A C 0.450 177.709 177.584 -0.541 0.000 1.074 114 A CA -0.247 51.382 52.037 -0.680 0.000 0.774 114 A CB 0.136 18.328 19.000 -1.347 0.000 1.015 114 A HN 0.392 nan 8.150 nan 0.000 0.498 115 S N -0.007 115.526 115.700 -0.279 0.000 2.593 115 S HA 0.485 4.860 4.470 -0.158 0.000 0.297 115 S C 0.201 174.919 174.600 0.198 0.000 1.112 115 S CA -0.509 57.684 58.200 -0.012 0.000 1.043 115 S CB 1.317 64.522 63.200 0.009 0.000 1.054 115 S HN 0.777 nan 8.310 nan 0.000 0.516 116 T N 3.183 117.931 114.554 0.324 0.000 2.905 116 T HA 0.150 4.406 4.350 -0.158 0.000 0.299 116 T C -0.001 174.873 174.700 0.289 0.000 1.024 116 T CA 0.534 62.867 62.100 0.389 0.000 1.151 116 T CB -0.162 68.856 68.868 0.250 0.000 0.987 116 T HN 0.480 nan 8.240 nan 0.000 0.535 117 K N 1.617 122.227 120.400 0.349 0.000 2.550 117 K HA 0.501 4.727 4.320 -0.158 0.000 0.252 117 K C -0.019 176.707 176.600 0.211 0.000 0.943 117 K CA -0.678 55.750 56.287 0.235 0.000 0.806 117 K CB 1.499 34.106 32.500 0.179 0.000 1.289 117 K HN 0.736 nan 8.250 nan 0.000 0.435 118 G N 3.479 112.371 108.800 0.153 0.000 2.539 118 G HA2 0.382 4.247 3.960 -0.158 0.000 0.258 118 G HA3 0.382 4.247 3.960 -0.158 0.000 0.258 118 G C -2.429 172.453 174.900 -0.030 0.000 1.202 118 G CA -1.020 44.108 45.100 0.048 0.000 0.851 118 G HN 0.421 nan 8.290 nan 0.000 0.556 119 P HA 0.247 nan 4.420 nan 0.000 0.276 119 P C -0.347 176.888 177.300 -0.108 0.000 1.244 119 P CA -0.358 62.705 63.100 -0.062 0.000 0.801 119 P CB 1.466 33.058 31.700 -0.180 0.000 1.006 120 S N 0.118 115.735 115.700 -0.139 0.000 2.585 120 S HA 0.446 4.821 4.470 -0.158 0.000 0.277 120 S C -0.154 174.115 174.600 -0.551 0.000 1.241 120 S CA -0.550 57.435 58.200 -0.359 0.000 1.041 120 S CB 0.745 63.708 63.200 -0.394 0.000 0.987 120 S HN 0.226 nan 8.310 nan 0.000 0.512 121 V N 3.673 123.179 119.914 -0.680 0.000 2.483 121 V HA 0.549 4.574 4.120 -0.158 0.000 0.297 121 V C -1.345 174.417 176.094 -0.554 0.000 1.027 121 V CA -0.600 61.402 62.300 -0.497 0.000 0.855 121 V CB 0.948 32.618 31.823 -0.254 0.000 0.995 121 V HN 0.736 nan 8.190 nan 0.000 0.424 122 F N 5.605 125.585 119.950 0.050 0.000 2.532 122 F HA 0.682 5.235 4.527 0.044 0.000 0.321 122 F C -2.227 173.631 175.800 0.095 0.000 1.089 122 F CA -2.909 55.132 58.000 0.067 0.000 0.926 122 F CB 2.056 41.094 39.000 0.064 0.000 1.168 122 F HN 0.261 nan 8.300 nan 0.000 0.459 123 P HA 0.240 nan 4.420 nan 0.000 0.275 123 P C -0.975 176.477 177.300 0.254 0.000 1.228 123 P CA -0.122 63.142 63.100 0.274 0.000 0.786 123 P CB 1.246 33.120 31.700 0.290 0.000 0.927 124 L N 2.257 123.629 121.223 0.249 0.000 2.295 124 L HA 0.659 4.904 4.340 -0.158 0.000 0.281 124 L C 0.254 177.235 176.870 0.185 0.000 1.018 124 L CA -0.469 54.490 54.840 0.198 0.000 0.841 124 L CB 1.159 43.331 42.059 0.188 0.000 1.218 124 L HN 0.420 nan 8.230 nan 0.000 0.424 125 A N 5.045 127.971 122.820 0.176 0.000 2.475 125 A HA 0.927 5.152 4.320 -0.158 0.000 0.301 125 A C -2.615 175.019 177.584 0.084 0.000 1.059 125 A CA -1.217 50.915 52.037 0.158 0.000 0.710 125 A CB 1.426 20.571 19.000 0.242 0.000 1.288 125 A HN 0.428 nan 8.150 nan 0.000 0.408 126 P HA 0.310 nan 4.420 nan 0.000 0.272 126 P C -0.081 177.073 177.300 -0.243 0.000 1.223 126 P CA -0.251 62.809 63.100 -0.068 0.000 0.784 126 P CB 0.303 31.973 31.700 -0.049 0.000 0.923 127 C N 1.342 120.464 119.300 -0.297 0.000 2.641 127 C HA -0.043 4.323 4.460 -0.158 0.000 0.412 127 C C 2.564 177.339 174.990 -0.359 0.000 1.312 127 C CA 0.296 59.028 59.018 -0.476 0.000 1.838 127 C CB -1.056 26.551 27.740 -0.221 0.000 2.682 127 C HN 0.667 nan 8.230 nan 0.000 0.627 128 S N 1.129 116.612 115.700 -0.361 0.000 2.374 128 S HA -0.178 4.197 4.470 -0.158 0.000 0.227 128 S C 1.571 176.116 174.600 -0.092 0.000 1.037 128 S CA 1.590 59.697 58.200 -0.154 0.000 1.024 128 S CB -0.186 62.903 63.200 -0.186 0.000 0.861 128 S HN 0.726 nan 8.310 nan 0.000 0.456 129 R N 0.708 121.152 120.500 -0.094 0.000 2.552 129 R HA 0.194 4.440 4.340 -0.158 0.000 0.314 129 R C 1.303 177.574 176.300 -0.048 0.000 1.041 129 R CA 0.300 56.365 56.100 -0.057 0.000 1.076 129 R CB 0.323 30.592 30.300 -0.051 0.000 1.290 129 R HN 0.416 nan 8.270 nan 0.000 0.563 130 S N -1.831 113.834 115.700 -0.059 0.000 2.524 130 S HA 0.053 4.428 4.470 -0.158 0.000 0.215 130 S C 0.669 175.249 174.600 -0.034 0.000 0.986 130 S CA -0.294 57.877 58.200 -0.048 0.000 0.911 130 S CB 0.570 63.734 63.200 -0.061 0.000 0.805 130 S HN -0.078 nan 8.310 nan 0.000 0.501 131 T N 2.839 117.377 114.554 -0.028 0.000 2.863 131 T HA 0.379 4.634 4.350 -0.158 0.000 0.299 131 T C 0.603 175.297 174.700 -0.010 0.000 0.973 131 T CA -0.261 61.829 62.100 -0.017 0.000 0.994 131 T CB 0.961 69.825 68.868 -0.008 0.000 0.961 131 T HN 0.305 nan 8.240 nan 0.000 0.552 132 S N 2.437 118.130 115.700 -0.011 0.000 2.506 132 S HA 0.054 4.429 4.470 -0.158 0.000 0.230 132 S C 1.016 175.613 174.600 -0.005 0.000 1.066 132 S CA -0.097 58.099 58.200 -0.008 0.000 0.940 132 S CB 0.226 63.421 63.200 -0.009 0.000 0.818 132 S HN 0.812 nan 8.310 nan 0.000 0.518 133 E N 1.828 122.024 120.200 -0.007 0.000 2.391 133 E HA 0.239 4.494 4.350 -0.158 0.000 0.255 133 E C 0.709 177.306 176.600 -0.006 0.000 1.187 133 E CA 0.316 56.712 56.400 -0.007 0.000 0.941 133 E CB 0.249 29.944 29.700 -0.008 0.000 1.010 133 E HN 0.257 nan 8.360 nan 0.000 0.458 134 S N -0.331 115.366 115.700 -0.005 0.000 2.489 134 S HA -0.066 4.310 4.470 -0.158 0.000 0.228 134 S C 0.865 175.460 174.600 -0.009 0.000 0.995 134 S CA 0.593 58.791 58.200 -0.004 0.000 0.934 134 S CB -0.516 62.682 63.200 -0.002 0.000 0.771 134 S HN 0.654 nan 8.310 nan 0.000 0.522 135 T N -0.772 113.772 114.554 -0.016 0.000 2.887 135 T HA 0.845 5.100 4.350 -0.158 0.000 0.288 135 T C -0.634 174.044 174.700 -0.037 0.000 1.021 135 T CA -0.470 61.613 62.100 -0.029 0.000 1.000 135 T CB 1.834 70.683 68.868 -0.033 0.000 1.034 135 T HN 0.463 nan 8.240 nan 0.000 0.467 136 A N 1.344 124.129 122.820 -0.059 0.000 2.423 136 A HA 0.982 5.207 4.320 -0.158 0.000 0.304 136 A C -0.324 177.199 177.584 -0.101 0.000 1.104 136 A CA -0.929 51.070 52.037 -0.063 0.000 0.757 136 A CB 1.367 20.335 19.000 -0.053 0.000 1.313 136 A HN 1.553 nan 8.150 nan 0.000 0.423 137 A N 0.700 123.471 122.820 -0.080 0.000 2.337 137 A HA 0.801 5.026 4.320 -0.158 0.000 0.329 137 A C -0.747 176.780 177.584 -0.095 0.000 1.146 137 A CA -0.368 51.611 52.037 -0.096 0.000 0.800 137 A CB 0.551 19.531 19.000 -0.033 0.000 1.220 137 A HN 0.835 nan 8.150 nan 0.000 0.472 138 L N 1.046 122.175 121.223 -0.157 0.000 2.327 138 L HA 0.919 5.165 4.340 -0.158 0.000 0.258 138 L C 0.512 177.363 176.870 -0.032 0.000 1.024 138 L CA -0.626 54.165 54.840 -0.082 0.000 0.825 138 L CB 2.667 44.629 42.059 -0.162 0.000 1.386 138 L HN 0.977 nan 8.230 nan 0.000 0.417 139 G N -0.588 108.333 108.800 0.201 0.000 2.489 139 G HA2 0.549 4.414 3.960 -0.158 0.000 0.305 139 G HA3 0.549 4.414 3.960 -0.158 0.000 0.305 139 G C -1.868 173.352 174.900 0.533 0.000 1.311 139 G CA -0.294 45.061 45.100 0.426 0.000 0.813 139 G HN 0.893 nan 8.290 nan 0.000 0.480 140 c N -1.084 117.801 118.600 0.475 0.000 2.698 140 c HA 0.839 5.315 4.570 -0.158 0.000 0.309 140 c C -0.728 173.494 174.090 0.220 0.000 1.186 140 c CA -1.124 55.362 56.329 0.262 0.000 1.474 140 c CB 0.590 43.145 42.510 0.074 0.000 2.020 140 c HN 1.007 nan 8.230 nan 0.000 0.474 141 L N 3.691 125.039 121.223 0.209 0.000 2.272 141 L HA 0.732 4.978 4.340 -0.158 0.000 0.289 141 L C -0.457 176.506 176.870 0.154 0.000 1.032 141 L CA -0.151 54.817 54.840 0.213 0.000 0.810 141 L CB 1.352 43.574 42.059 0.271 0.000 1.205 141 L HN 0.726 nan 8.230 nan 0.000 0.422 142 V N 5.853 125.852 119.914 0.142 0.000 2.294 142 V HA 0.451 4.476 4.120 -0.158 0.000 0.272 142 V C 0.016 176.242 176.094 0.221 0.000 1.027 142 V CA -0.610 61.740 62.300 0.084 0.000 0.823 142 V CB 0.806 32.645 31.823 0.026 0.000 1.030 142 V HN 0.767 nan 8.190 nan 0.000 0.457 143 K N 2.892 123.391 120.400 0.166 0.000 2.259 143 K HA 0.515 4.740 4.320 -0.158 0.000 0.249 143 K C -0.755 175.965 176.600 0.201 0.000 0.942 143 K CA -0.515 55.905 56.287 0.222 0.000 0.816 143 K CB 1.188 33.856 32.500 0.280 0.000 1.155 143 K HN 0.572 nan 8.250 nan 0.000 0.428 144 D N 1.821 122.304 120.400 0.138 0.000 2.737 144 D HA -0.197 4.349 4.640 -0.158 0.000 0.243 144 D C -1.361 175.011 176.300 0.121 0.000 1.109 144 D CA 1.254 55.302 54.000 0.080 0.000 0.702 144 D CB -1.474 39.382 40.800 0.093 0.000 1.068 144 D HN 0.500 nan 8.370 nan 0.000 0.432 145 Y N -1.528 118.811 120.300 0.065 0.000 2.598 145 Y HA 0.829 5.279 4.550 -0.167 0.000 0.340 145 Y C -0.900 175.155 175.900 0.259 0.000 1.038 145 Y CA -1.758 56.342 58.100 0.001 0.000 1.100 145 Y CB 1.604 39.877 38.460 -0.311 0.000 1.281 145 Y HN -0.037 nan 8.280 nan 0.000 0.488 146 F N 2.580 122.673 119.950 0.238 0.000 2.672 146 F HA 0.640 5.070 4.527 -0.161 0.000 0.311 146 F C -3.080 172.975 175.800 0.425 0.000 1.113 146 F CA -2.029 56.167 58.000 0.326 0.000 0.996 146 F CB 2.178 41.294 39.000 0.193 0.000 1.286 146 F HN 0.447 nan 8.300 nan 0.000 0.441 147 P HA 0.231 nan 4.420 nan 0.000 0.302 147 P C -1.000 176.229 177.300 -0.119 0.000 1.307 147 P CA -0.210 62.346 63.100 -0.906 0.000 0.754 147 P CB 0.904 31.991 31.700 -1.022 0.000 1.298 148 E N 0.193 120.181 120.200 -0.353 0.000 2.408 148 E HA 0.180 4.436 4.350 -0.158 0.000 0.259 148 E C -1.759 174.786 176.600 -0.092 0.000 1.110 148 E CA -0.984 55.305 56.400 -0.184 0.000 0.929 148 E CB -0.312 29.142 29.700 -0.411 0.000 0.971 148 E HN 0.452 nan 8.360 nan 0.000 0.438 149 P HA 0.256 nan 4.420 nan 0.000 0.291 149 P C -1.018 176.293 177.300 0.018 0.000 1.304 149 P CA -0.617 62.485 63.100 0.002 0.000 0.929 149 P CB 1.284 32.963 31.700 -0.035 0.000 1.317 150 V N -2.865 116.989 119.914 -0.101 0.000 2.975 150 V HA 0.900 4.926 4.120 -0.158 0.000 0.318 150 V C -0.101 175.931 176.094 -0.103 0.000 1.077 150 V CA -0.634 61.562 62.300 -0.173 0.000 1.000 150 V CB 1.071 32.618 31.823 -0.460 0.000 1.066 150 V HN 0.810 nan 8.190 nan 0.000 0.452 151 T N -0.231 114.267 114.554 -0.094 0.000 2.841 151 T HA 0.788 5.043 4.350 -0.158 0.000 0.283 151 T C -0.792 173.856 174.700 -0.086 0.000 1.000 151 T CA -0.639 61.421 62.100 -0.066 0.000 0.977 151 T CB 1.428 70.266 68.868 -0.051 0.000 0.979 151 T HN 0.876 nan 8.240 nan 0.000 0.446 152 V N 3.321 123.195 119.914 -0.066 0.000 2.540 152 V HA 0.769 4.795 4.120 -0.158 0.000 0.302 152 V C 0.236 176.278 176.094 -0.087 0.000 1.035 152 V CA -0.720 61.513 62.300 -0.112 0.000 0.873 152 V CB 1.610 33.383 31.823 -0.083 0.000 0.992 152 V HN 1.258 nan 8.190 nan 0.000 0.428 153 S N 2.810 118.411 115.700 -0.165 0.000 2.677 153 S HA 0.814 5.189 4.470 -0.158 0.000 0.304 153 S C -1.609 172.852 174.600 -0.232 0.000 1.108 153 S CA -0.790 57.365 58.200 -0.075 0.000 0.944 153 S CB 1.829 65.012 63.200 -0.028 0.000 1.127 153 S HN 0.525 nan 8.310 nan 0.000 0.511 154 W N 0.635 121.947 121.300 0.020 0.000 2.656 154 W HA 0.558 5.114 4.660 -0.173 0.000 0.327 154 W C 0.150 176.693 176.519 0.041 0.000 1.041 154 W CA -0.327 57.045 57.345 0.044 0.000 1.229 154 W CB 0.686 30.184 29.460 0.063 0.000 1.397 154 W HN 0.976 nan 8.180 nan 0.000 0.479 155 N N 2.674 121.519 118.700 0.241 0.000 2.725 155 N HA -0.272 4.373 4.740 -0.158 0.000 0.251 155 N C 0.130 175.683 175.510 0.071 0.000 1.031 155 N CA 0.859 53.990 53.050 0.135 0.000 0.720 155 N CB -0.804 37.771 38.487 0.146 0.000 0.930 155 N HN 0.552 nan 8.380 nan 0.000 0.543 156 S N -2.686 113.034 115.700 0.033 0.000 3.476 156 S HA -0.202 4.174 4.470 -0.158 0.000 0.309 156 S C 1.332 175.946 174.600 0.024 0.000 1.222 156 S CA 1.629 59.834 58.200 0.009 0.000 0.922 156 S CB -1.567 61.633 63.200 0.000 0.000 1.023 156 S HN 1.292 nan 8.310 nan 0.000 0.591 157 G N -0.443 108.390 108.800 0.054 0.000 2.194 157 G HA2 -0.090 3.776 3.960 -0.158 0.000 0.236 157 G HA3 -0.090 3.776 3.960 -0.158 0.000 0.236 157 G C 0.856 175.795 174.900 0.064 0.000 0.987 157 G CA 0.897 46.032 45.100 0.058 0.000 0.635 157 G HN 1.670 nan 8.290 nan 0.000 0.520 158 A N -0.810 122.051 122.820 0.067 0.000 2.014 158 A HA 0.531 4.757 4.320 -0.158 0.000 0.218 158 A C 1.229 178.857 177.584 0.074 0.000 1.163 158 A CA 1.711 53.782 52.037 0.057 0.000 0.652 158 A CB 0.023 19.049 19.000 0.043 0.000 0.808 158 A HN 1.306 nan 8.150 nan 0.000 0.449 159 L N 0.977 122.273 121.223 0.122 0.000 2.276 159 L HA 0.470 4.715 4.340 -0.158 0.000 0.286 159 L C 0.887 177.821 176.870 0.106 0.000 1.024 159 L CA 0.884 55.798 54.840 0.124 0.000 0.826 159 L CB 1.269 43.447 42.059 0.198 0.000 1.211 159 L HN 0.286 nan 8.230 nan 0.000 0.422 160 T N -1.285 113.294 114.554 0.041 0.000 2.989 160 T HA 0.221 4.476 4.350 -0.158 0.000 0.250 160 T C 0.745 175.416 174.700 -0.047 0.000 0.981 160 T CA 0.069 62.179 62.100 0.016 0.000 0.980 160 T CB -0.112 68.767 68.868 0.018 0.000 1.133 160 T HN 0.422 nan 8.240 nan 0.000 0.489 161 S N 1.342 117.009 115.700 -0.054 0.000 2.533 161 S HA 0.474 4.849 4.470 -0.158 0.000 0.282 161 S C 1.518 176.025 174.600 -0.154 0.000 1.304 161 S CA 0.442 58.589 58.200 -0.087 0.000 1.063 161 S CB 0.280 63.446 63.200 -0.058 0.000 0.881 161 S HN 1.107 nan 8.310 nan 0.000 0.493 162 G N 1.870 110.546 108.800 -0.208 0.000 2.168 162 G HA2 -0.243 3.622 3.960 -0.158 0.000 0.263 162 G HA3 -0.243 3.622 3.960 -0.158 0.000 0.263 162 G C 0.128 174.757 174.900 -0.451 0.000 0.977 162 G CA 0.097 45.014 45.100 -0.305 0.000 0.659 162 G HN 0.692 nan 8.290 nan 0.000 0.533 163 V N 2.381 122.059 119.914 -0.392 0.000 2.530 163 V HA 0.456 4.482 4.120 -0.158 0.000 0.282 163 V C 0.258 176.090 176.094 -0.437 0.000 1.048 163 V CA -0.439 61.650 62.300 -0.352 0.000 0.997 163 V CB 1.225 32.963 31.823 -0.141 0.000 0.987 163 V HN 0.356 nan 8.190 nan 0.000 0.477 164 H N 2.327 121.327 119.070 -0.117 0.000 2.727 164 H HA 0.408 4.868 4.556 -0.161 0.000 0.330 164 H C -0.375 174.829 175.328 -0.207 0.000 0.986 164 H CA -0.450 55.456 56.048 -0.237 0.000 1.251 164 H CB 1.902 31.417 29.762 -0.412 0.000 1.493 164 H HN 0.537 nan 8.280 nan 0.000 0.515 165 T N 5.005 119.529 114.554 -0.050 0.000 2.756 165 T HA 0.300 4.555 4.350 -0.158 0.000 0.290 165 T C 0.321 174.984 174.700 -0.061 0.000 0.985 165 T CA -0.489 61.638 62.100 0.045 0.000 0.955 165 T CB 0.165 69.099 68.868 0.109 0.000 0.930 165 T HN 0.179 nan 8.240 nan 0.000 0.451 166 F N 3.575 123.604 119.950 0.130 0.000 2.380 166 F HA 0.385 4.820 4.527 -0.153 0.000 0.325 166 F C -1.594 174.263 175.800 0.096 0.000 1.136 166 F CA -2.217 55.843 58.000 0.100 0.000 1.171 166 F CB 0.090 39.147 39.000 0.094 0.000 1.230 166 F HN 0.339 nan 8.300 nan 0.000 0.554 167 P HA 0.135 nan 4.420 nan 0.000 0.268 167 P C -0.955 176.478 177.300 0.221 0.000 1.205 167 P CA -0.286 62.930 63.100 0.195 0.000 0.771 167 P CB 0.394 32.189 31.700 0.159 0.000 0.858 168 A N 2.783 125.723 122.820 0.200 0.000 2.483 168 A HA 0.401 4.626 4.320 -0.158 0.000 0.238 168 A C 0.265 177.988 177.584 0.231 0.000 1.070 168 A CA -0.199 51.981 52.037 0.239 0.000 0.770 168 A CB -0.224 18.918 19.000 0.237 0.000 1.008 168 A HN 0.474 nan 8.150 nan 0.000 0.497 169 V N 0.770 120.809 119.914 0.208 0.000 2.547 169 V HA 0.682 4.708 4.120 -0.158 0.000 0.299 169 V C -0.238 175.922 176.094 0.109 0.000 1.040 169 V CA -1.081 61.308 62.300 0.147 0.000 0.913 169 V CB 1.292 33.160 31.823 0.075 0.000 0.992 169 V HN 0.860 nan 8.190 nan 0.000 0.449 170 L N 4.276 125.503 121.223 0.008 0.000 2.278 170 L HA 0.468 4.714 4.340 -0.158 0.000 0.287 170 L C 0.360 177.124 176.870 -0.176 0.000 1.072 170 L CA 0.452 55.134 54.840 -0.264 0.000 0.819 170 L CB 0.622 42.510 42.059 -0.285 0.000 1.176 170 L HN 0.903 nan 8.230 nan 0.000 0.435 171 Q N 1.996 121.677 119.800 -0.198 0.000 2.317 171 Q HA 0.191 4.436 4.340 -0.158 0.000 0.229 171 Q C 1.284 177.210 176.000 -0.122 0.000 0.984 171 Q CA 0.336 56.068 55.803 -0.119 0.000 0.911 171 Q CB 0.857 29.540 28.738 -0.093 0.000 1.217 171 Q HN 0.830 nan 8.270 nan 0.000 0.501 172 S N -0.522 115.129 115.700 -0.082 0.000 2.469 172 S HA -0.175 4.200 4.470 -0.158 0.000 0.238 172 S C 1.701 176.250 174.600 -0.085 0.000 0.998 172 S CA 1.285 59.441 58.200 -0.074 0.000 0.957 172 S CB -0.355 62.814 63.200 -0.051 0.000 0.764 172 S HN 0.662 nan 8.310 nan 0.000 0.514 173 S N 0.603 116.249 115.700 -0.090 0.000 2.515 173 S HA 0.335 4.710 4.470 -0.158 0.000 0.231 173 S C 1.780 176.298 174.600 -0.136 0.000 0.987 173 S CA 0.644 58.788 58.200 -0.094 0.000 0.936 173 S CB -0.897 62.258 63.200 -0.075 0.000 0.766 173 S HN 1.481 nan 8.310 nan 0.000 0.528 174 G N 0.487 109.182 108.800 -0.174 0.000 2.175 174 G HA2 -0.214 3.652 3.960 -0.158 0.000 0.244 174 G HA3 -0.214 3.652 3.960 -0.158 0.000 0.244 174 G C -0.074 174.655 174.900 -0.285 0.000 0.982 174 G CA 0.252 45.210 45.100 -0.237 0.000 0.641 174 G HN 0.539 nan 8.290 nan 0.000 0.527 175 L N -0.126 120.957 121.223 -0.232 0.000 2.344 175 L HA 0.696 4.942 4.340 -0.158 0.000 0.272 175 L C 0.573 177.233 176.870 -0.350 0.000 1.035 175 L CA -1.506 53.218 54.840 -0.193 0.000 0.807 175 L CB 0.830 42.840 42.059 -0.082 0.000 1.237 175 L HN 0.072 nan 8.230 nan 0.000 0.442 176 Y N 0.129 120.231 120.300 -0.331 0.000 2.316 176 Y HA 0.418 4.870 4.550 -0.162 0.000 0.324 176 Y C 0.559 176.182 175.900 -0.461 0.000 1.267 176 Y CA 0.042 57.852 58.100 -0.485 0.000 1.311 176 Y CB 1.730 39.687 38.460 -0.839 0.000 1.267 176 Y HN 0.470 nan 8.280 nan 0.000 0.516 177 S N 2.368 118.075 115.700 0.011 0.000 2.548 177 S HA 0.767 5.142 4.470 -0.158 0.000 0.276 177 S C -1.800 172.948 174.600 0.246 0.000 1.129 177 S CA -0.659 57.634 58.200 0.156 0.000 0.931 177 S CB 0.516 63.779 63.200 0.105 0.000 1.068 177 S HN 0.568 nan 8.310 nan 0.000 0.480 178 L N 1.839 123.253 121.223 0.319 0.000 2.409 178 L HA 1.002 5.247 4.340 -0.158 0.000 0.255 178 L C -0.620 176.394 176.870 0.240 0.000 1.027 178 L CA -0.609 54.395 54.840 0.273 0.000 0.834 178 L CB 1.491 43.733 42.059 0.306 0.000 1.426 178 L HN 0.596 nan 8.230 nan 0.000 0.411 179 S N -0.115 115.742 115.700 0.263 0.000 2.566 179 S HA 0.880 5.255 4.470 -0.158 0.000 0.298 179 S C -0.524 174.336 174.600 0.434 0.000 1.083 179 S CA -0.419 57.952 58.200 0.286 0.000 0.978 179 S CB 1.533 64.842 63.200 0.181 0.000 1.073 179 S HN 1.081 nan 8.310 nan 0.000 0.491 180 S N 0.920 116.866 115.700 0.410 0.000 2.532 180 S HA 0.755 5.130 4.470 -0.158 0.000 0.299 180 S C -0.593 174.325 174.600 0.530 0.000 1.105 180 S CA -0.446 58.039 58.200 0.475 0.000 1.018 180 S CB 0.691 64.170 63.200 0.465 0.000 1.021 180 S HN 1.598 nan 8.310 nan 0.000 0.483 181 V N 2.131 122.274 119.914 0.381 0.000 3.074 181 V HA 1.014 5.039 4.120 -0.158 0.000 0.314 181 V C -0.765 175.219 176.094 -0.185 0.000 1.117 181 V CA -0.720 61.675 62.300 0.158 0.000 1.014 181 V CB 1.503 33.467 31.823 0.236 0.000 1.057 181 V HN 0.787 nan 8.190 nan 0.000 0.438 182 V N 1.697 121.363 119.914 -0.415 0.000 2.932 182 V HA 0.785 4.810 4.120 -0.158 0.000 0.307 182 V C -0.201 175.658 176.094 -0.392 0.000 1.147 182 V CA 0.513 62.487 62.300 -0.542 0.000 0.951 182 V CB 2.631 33.867 31.823 -0.978 0.000 1.031 182 V HN 1.488 nan 8.190 nan 0.000 0.426 183 T N 3.681 118.060 114.554 -0.292 0.000 2.829 183 T HA 0.819 5.074 4.350 -0.158 0.000 0.282 183 T C -0.378 174.181 174.700 -0.236 0.000 0.990 183 T CA -0.210 61.760 62.100 -0.217 0.000 1.028 183 T CB 1.327 70.126 68.868 -0.116 0.000 0.951 183 T HN 1.596 nan 8.240 nan 0.000 0.460 184 V N -0.917 118.856 119.914 -0.234 0.000 3.130 184 V HA 0.802 4.827 4.120 -0.158 0.000 0.310 184 V C -3.238 172.798 176.094 -0.097 0.000 1.158 184 V CA -3.385 58.799 62.300 -0.193 0.000 1.029 184 V CB 1.544 33.138 31.823 -0.381 0.000 1.057 184 V HN 0.620 nan 8.190 nan 0.000 0.436 185 P HA 0.242 nan 4.420 nan 0.000 0.264 185 P C 0.805 178.111 177.300 0.009 0.000 1.193 185 P CA 0.397 63.497 63.100 0.000 0.000 0.763 185 P CB 0.910 32.627 31.700 0.029 0.000 0.810 186 S N 1.817 117.519 115.700 0.002 0.000 2.400 186 S HA -0.168 4.207 4.470 -0.158 0.000 0.232 186 S C 1.838 176.459 174.600 0.035 0.000 1.025 186 S CA 1.881 60.088 58.200 0.011 0.000 0.993 186 S CB -0.694 62.509 63.200 0.005 0.000 0.808 186 S HN 0.668 nan 8.310 nan 0.000 0.478 187 S N 1.948 117.669 115.700 0.036 0.000 2.423 187 S HA -0.078 4.297 4.470 -0.158 0.000 0.231 187 S C 1.868 176.505 174.600 0.062 0.000 1.014 187 S CA 1.062 59.287 58.200 0.042 0.000 0.965 187 S CB -0.584 62.635 63.200 0.032 0.000 0.785 187 S HN 0.620 nan 8.310 nan 0.000 0.495 188 S N 1.203 116.955 115.700 0.087 0.000 2.522 188 S HA 0.167 4.543 4.470 -0.158 0.000 0.227 188 S C 1.578 176.283 174.600 0.174 0.000 0.986 188 S CA 0.045 58.320 58.200 0.125 0.000 0.929 188 S CB -0.566 62.743 63.200 0.183 0.000 0.769 188 S HN 0.268 nan 8.310 nan 0.000 0.529 189 L N 2.226 123.544 121.223 0.158 0.000 2.127 189 L HA 0.106 4.351 4.340 -0.158 0.000 0.211 189 L C 2.454 179.411 176.870 0.145 0.000 1.089 189 L CA 1.692 56.639 54.840 0.178 0.000 0.757 189 L CB -1.329 40.800 42.059 0.117 0.000 0.899 189 L HN 0.554 nan 8.230 nan 0.000 0.434 190 G N -3.469 105.391 108.800 0.099 0.000 2.838 190 G HA2 -0.021 3.844 3.960 -0.158 0.000 0.210 190 G HA3 -0.021 3.844 3.960 -0.158 0.000 0.210 190 G C 1.363 176.293 174.900 0.051 0.000 1.153 190 G CA 0.781 45.925 45.100 0.072 0.000 0.778 190 G HN 0.375 nan 8.290 nan 0.000 0.539 191 T N -0.452 114.131 114.554 0.048 0.000 3.044 191 T HA 0.203 4.459 4.350 -0.158 0.000 0.237 191 T C 0.996 175.686 174.700 -0.017 0.000 1.001 191 T CA 0.190 62.301 62.100 0.017 0.000 1.160 191 T CB 0.369 69.248 68.868 0.017 0.000 0.889 191 T HN 0.105 nan 8.240 nan 0.000 0.442 192 K N 2.958 123.338 120.400 -0.034 0.000 2.118 192 K HA 0.355 4.581 4.320 -0.158 0.000 0.267 192 K C -0.361 176.067 176.600 -0.286 0.000 0.991 192 K CA -0.368 55.804 56.287 -0.192 0.000 0.916 192 K CB 1.012 33.343 32.500 -0.283 0.000 1.041 192 K HN 0.268 nan 8.250 nan 0.000 0.455 193 T N 0.192 114.540 114.554 -0.343 0.000 2.875 193 T HA 0.373 4.628 4.350 -0.158 0.000 0.284 193 T C -0.797 173.624 174.700 -0.464 0.000 0.995 193 T CA -0.518 61.432 62.100 -0.250 0.000 1.060 193 T CB 0.469 69.267 68.868 -0.115 0.000 0.967 193 T HN 0.370 nan 8.240 nan 0.000 0.476 194 Y N 0.492 120.866 120.300 0.122 0.000 2.338 194 Y HA 0.538 4.992 4.550 -0.159 0.000 0.333 194 Y C 0.326 176.389 175.900 0.272 0.000 0.968 194 Y CA -0.827 57.410 58.100 0.228 0.000 1.123 194 Y CB 2.496 41.095 38.460 0.231 0.000 1.165 194 Y HN 0.771 nan 8.280 nan 0.000 0.452 195 T N 2.829 117.606 114.554 0.372 0.000 2.848 195 T HA 0.394 4.650 4.350 -0.158 0.000 0.285 195 T C -0.666 173.960 174.700 -0.124 0.000 0.995 195 T CA -0.702 61.468 62.100 0.117 0.000 0.970 195 T CB 0.526 69.406 68.868 0.019 0.000 0.976 195 T HN 0.807 nan 8.240 nan 0.000 0.441 196 c N 3.349 121.638 118.600 -0.518 0.000 2.370 196 c HA 0.742 5.217 4.570 -0.158 0.000 0.354 196 c C -0.169 173.623 174.090 -0.496 0.000 1.218 196 c CA -0.893 54.833 56.329 -1.005 0.000 2.154 196 c CB -0.758 40.781 42.510 -1.618 0.000 2.391 196 c HN 0.922 nan 8.230 nan 0.000 0.540 197 N N 2.062 120.498 118.700 -0.440 0.000 2.443 197 N HA 0.575 5.220 4.740 -0.158 0.000 0.269 197 N C -1.314 174.057 175.510 -0.232 0.000 0.985 197 N CA -0.508 52.391 53.050 -0.252 0.000 0.921 197 N CB 1.927 40.312 38.487 -0.170 0.000 1.195 197 N HN 0.628 nan 8.380 nan 0.000 0.492 198 V N 1.302 121.099 119.914 -0.194 0.000 2.378 198 V HA 0.320 4.345 4.120 -0.158 0.000 0.288 198 V C -0.552 175.464 176.094 -0.130 0.000 1.016 198 V CA -0.626 61.567 62.300 -0.177 0.000 0.840 198 V CB 1.405 33.109 31.823 -0.197 0.000 0.994 198 V HN 0.649 nan 8.190 nan 0.000 0.431 199 D N 2.191 122.526 120.400 -0.109 0.000 2.217 199 D HA 0.346 4.891 4.640 -0.158 0.000 0.243 199 D C -0.526 175.754 176.300 -0.033 0.000 1.054 199 D CA -0.260 53.699 54.000 -0.068 0.000 0.838 199 D CB 0.947 41.708 40.800 -0.066 0.000 1.162 199 D HN 0.675 nan 8.370 nan 0.000 0.472 200 H N 4.661 123.652 119.070 -0.132 0.000 2.854 200 H HA 0.151 4.616 4.556 -0.152 0.000 0.275 200 H C 0.338 175.620 175.328 -0.077 0.000 1.198 200 H CA -0.749 55.219 56.048 -0.133 0.000 1.489 200 H CB 0.830 30.508 29.762 -0.141 0.000 1.519 200 H HN 0.286 nan 8.280 nan 0.000 0.503 201 K N 2.941 123.180 120.400 -0.270 0.000 2.044 201 K HA -0.080 4.146 4.320 -0.158 0.000 0.210 201 K C -0.986 175.436 176.600 -0.298 0.000 1.049 201 K CA 0.939 57.089 56.287 -0.229 0.000 0.927 201 K CB -1.173 31.227 32.500 -0.165 0.000 0.713 201 K HN 0.527 nan 8.250 nan 0.000 0.443 202 P HA -0.095 nan 4.420 nan 0.000 0.218 202 P C 1.169 178.350 177.300 -0.198 0.000 1.148 202 P CA 1.545 64.439 63.100 -0.342 0.000 0.822 202 P CB 0.002 31.458 31.700 -0.407 0.000 0.784 203 S N -2.944 112.632 115.700 -0.207 0.000 2.556 203 S HA 0.132 4.507 4.470 -0.158 0.000 0.216 203 S C 0.897 175.512 174.600 0.025 0.000 0.970 203 S CA 0.102 58.335 58.200 0.056 0.000 0.912 203 S CB -0.989 62.396 63.200 0.309 0.000 0.790 203 S HN -0.013 nan 8.310 nan 0.000 0.504 204 N N 1.724 120.401 118.700 -0.039 0.000 2.754 204 N HA -0.146 4.500 4.740 -0.158 0.000 0.248 204 N C -0.347 175.162 175.510 -0.001 0.000 1.093 204 N CA 1.215 54.249 53.050 -0.026 0.000 0.699 204 N CB -1.803 36.674 38.487 -0.017 0.000 1.016 204 N HN 0.879 nan 8.380 nan 0.000 0.552 205 T N -2.560 112.007 114.554 0.022 0.000 2.932 205 T HA 0.684 4.939 4.350 -0.158 0.000 0.289 205 T C -0.283 174.416 174.700 -0.001 0.000 1.039 205 T CA -0.874 61.238 62.100 0.021 0.000 1.024 205 T CB 2.841 71.737 68.868 0.047 0.000 1.090 205 T HN 0.340 nan 8.240 nan 0.000 0.496 206 K N 1.271 121.657 120.400 -0.023 0.000 2.553 206 K HA 0.605 4.830 4.320 -0.158 0.000 0.250 206 K C -2.067 174.497 176.600 -0.060 0.000 0.953 206 K CA -0.790 55.469 56.287 -0.047 0.000 0.800 206 K CB 2.115 34.587 32.500 -0.047 0.000 1.243 206 K HN 0.573 nan 8.250 nan 0.000 0.435 207 V N 3.313 123.175 119.914 -0.087 0.000 2.531 207 V HA 0.345 4.371 4.120 -0.158 0.000 0.301 207 V C -0.999 175.024 176.094 -0.119 0.000 1.034 207 V CA -0.932 61.309 62.300 -0.099 0.000 0.865 207 V CB 1.830 33.582 31.823 -0.119 0.000 0.995 207 V HN 0.773 nan 8.190 nan 0.000 0.424 208 D N 3.515 123.853 120.400 -0.103 0.000 2.163 208 D HA 0.608 5.153 4.640 -0.158 0.000 0.248 208 D C -0.368 175.871 176.300 -0.101 0.000 1.035 208 D CA -0.526 53.406 54.000 -0.114 0.000 0.872 208 D CB 2.256 43.004 40.800 -0.087 0.000 1.183 208 D HN 0.414 nan 8.370 nan 0.000 0.445 209 K N 1.466 121.797 120.400 -0.115 0.000 2.578 209 K HA 0.261 4.486 4.320 -0.158 0.000 0.250 209 K C -0.911 175.670 176.600 -0.031 0.000 0.955 209 K CA -0.646 55.603 56.287 -0.064 0.000 0.825 209 K CB 1.185 33.652 32.500 -0.055 0.000 1.151 209 K HN 0.238 nan 8.250 nan 0.000 0.432 210 R N 3.377 123.862 120.500 -0.025 0.000 2.347 210 R HA 0.293 4.538 4.340 -0.158 0.000 0.304 210 R C -0.838 175.496 176.300 0.057 0.000 1.072 210 R CA -0.397 55.692 56.100 -0.019 0.000 0.980 210 R CB 0.585 30.801 30.300 -0.140 0.000 0.986 210 R HN 0.408 nan 8.270 nan 0.000 0.448 211 V N 6.680 126.714 119.914 0.199 0.000 2.406 211 V HA 0.279 4.304 4.120 -0.158 0.000 0.272 211 V C -0.110 176.214 176.094 0.383 0.000 1.043 211 V CA -0.250 62.244 62.300 0.324 0.000 0.915 211 V CB 0.691 32.751 31.823 0.396 0.000 0.988 211 V HN 0.926 nan 8.190 nan 0.000 0.466 212 H N 2.524 121.714 119.070 0.200 0.000 2.948 212 H HA 0.564 5.024 4.556 -0.160 0.000 0.315 212 H C -1.582 173.889 175.328 0.239 0.000 1.360 212 H CA -1.459 54.711 56.048 0.203 0.000 1.125 212 H CB 1.459 31.317 29.762 0.160 0.000 1.844 212 H HN 0.625 nan 8.280 nan 0.000 0.529 213 H N 0.333 119.432 119.070 0.048 0.000 2.727 213 H HA 0.356 4.808 4.556 -0.174 0.000 0.330 213 H C -0.967 174.351 175.328 -0.016 0.000 0.986 213 H CA -0.426 55.632 56.048 0.016 0.000 1.251 213 H CB 0.636 30.470 29.762 0.121 0.000 1.493 213 H HN 0.685 nan 8.280 nan 0.000 0.515 214 H N 2.315 121.054 119.070 -0.552 0.000 2.690 214 H HA 0.095 4.555 4.556 -0.161 0.000 0.365 214 H C 0.657 175.798 175.328 -0.311 0.000 1.142 214 H CA 0.594 56.361 56.048 -0.469 0.000 1.417 214 H CB 0.676 30.064 29.762 -0.624 0.000 1.446 214 H HN 0.828 nan 8.280 nan 0.000 0.599 215 H N 1.893 120.557 119.070 -0.677 0.000 2.526 215 H HA 0.062 4.520 4.556 -0.163 0.000 0.274 215 H C -0.262 174.903 175.328 -0.272 0.000 0.999 215 H CA 0.091 55.941 56.048 -0.330 0.000 1.157 215 H CB 0.200 29.844 29.762 -0.197 0.000 1.407 215 H HN 0.648 nan 8.280 nan 0.000 0.568 216 H N -2.103 116.764 119.070 -0.338 0.000 3.016 216 H HA 0.419 4.885 4.556 -0.150 0.000 0.362 216 H C -1.016 173.980 175.328 -0.554 0.000 1.233 216 H CA -0.945 54.929 56.048 -0.290 0.000 1.124 216 H CB 1.265 30.991 29.762 -0.060 0.000 1.850 216 H HN -0.006 nan 8.280 nan 0.000 0.549 217 H N 0.000 119.200 119.070 0.217 0.000 2.539 217 H HA 0.000 4.463 4.556 -0.155 0.000 0.296 217 H CA 0.000 56.113 56.048 0.108 0.000 1.023 217 H CB 0.000 29.774 29.762 0.021 0.000 1.292 217 H HN 0.000 nan 8.280 nan 0.000 0.496