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 3d5d_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.196 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.654 32.600 0.089 0.000 1.302 2 K N 0.966 121.244 120.400 -0.204 0.000 2.436 2 K HA 0.657 4.977 4.320 0.000 0.000 0.275 2 K C 0.479 176.731 176.600 -0.580 0.000 0.999 2 K CA 0.363 56.355 56.287 -0.491 0.000 0.980 2 K CB 0.590 32.999 32.500 -0.151 0.000 0.919 2 K HN 0.735 nan 8.250 nan 0.000 0.484 3 G N 2.143 110.397 108.800 -0.910 0.000 2.659 3 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 3 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 3 G C -1.884 172.888 174.900 -0.213 0.000 1.379 3 G CA -0.475 44.360 45.100 -0.442 0.000 1.254 3 G HN 0.468 nan 8.290 nan 0.000 0.590 4 I N 1.754 122.323 120.570 -0.001 0.000 2.752 4 I HA 0.654 4.824 4.170 0.000 0.000 0.295 4 I C -0.944 175.271 176.117 0.163 0.000 1.219 4 I CA -1.064 60.280 61.300 0.073 0.000 1.030 4 I CB 1.782 39.795 38.000 0.022 0.000 1.259 4 I HN 0.467 nan 8.210 nan 0.000 0.423 5 L N 6.064 127.423 121.223 0.227 0.000 2.468 5 L HA 0.962 5.302 4.340 0.000 0.000 0.254 5 L C 0.720 177.891 176.870 0.502 0.000 1.171 5 L CA -0.263 54.780 54.840 0.339 0.000 0.809 5 L CB 0.705 43.054 42.059 0.485 0.000 1.155 5 L HN 0.900 nan 8.230 nan 0.000 0.473 6 G N -0.551 108.485 108.800 0.393 0.000 2.322 6 G HA2 0.470 4.430 3.960 0.000 0.000 0.295 6 G HA3 0.470 4.430 3.960 0.000 0.000 0.295 6 G C -1.722 173.192 174.900 0.023 0.000 1.369 6 G CA -0.167 45.147 45.100 0.358 0.000 0.821 6 G HN 0.647 nan 8.290 nan 0.000 0.536 7 V N -2.334 117.611 119.914 0.053 0.000 2.789 7 V HA 0.816 4.936 4.120 0.000 0.000 0.311 7 V C -0.042 176.057 176.094 0.009 0.000 1.073 7 V CA -1.308 60.974 62.300 -0.031 0.000 0.921 7 V CB 1.806 33.583 31.823 -0.078 0.000 1.009 7 V HN 0.978 nan 8.190 nan 0.000 0.426 8 K N 2.230 122.622 120.400 -0.013 0.000 2.412 8 K HA 0.354 4.674 4.320 0.000 0.000 0.284 8 K C 0.723 177.321 176.600 -0.002 0.000 1.046 8 K CA 0.391 56.674 56.287 -0.007 0.000 0.999 8 K CB 1.440 33.928 32.500 -0.021 0.000 0.941 8 K HN 1.053 nan 8.250 nan 0.000 0.474 9 V N 1.287 121.206 119.914 0.008 0.000 3.565 9 V HA 0.437 4.557 4.120 0.000 0.000 0.260 9 V C 0.552 176.648 176.094 0.003 0.000 1.231 9 V CA 0.957 63.264 62.300 0.010 0.000 1.100 9 V CB -0.293 31.544 31.823 0.023 0.000 0.807 9 V HN 0.958 nan 8.190 nan 0.000 0.454 10 G N 0.556 109.355 108.800 -0.002 0.000 2.369 10 G HA2 0.393 4.353 3.960 0.000 0.000 0.295 10 G HA3 0.393 4.353 3.960 0.000 0.000 0.295 10 G C -1.119 173.775 174.900 -0.010 0.000 1.298 10 G CA -0.437 44.659 45.100 -0.007 0.000 0.940 10 G HN 1.296 nan 8.290 nan 0.000 0.536 11 M N -0.560 119.031 119.600 -0.014 0.000 2.294 11 M HA 0.758 5.238 4.480 0.000 0.000 0.280 11 M C -0.279 176.007 176.300 -0.023 0.000 1.085 11 M CA -0.296 54.992 55.300 -0.020 0.000 0.969 11 M CB 1.906 34.490 32.600 -0.026 0.000 1.770 11 M HN 1.410 nan 8.290 nan 0.000 0.485 12 T N -0.157 114.381 114.554 -0.027 0.000 2.598 12 T HA 0.848 5.198 4.350 0.000 0.000 0.254 12 T C -0.596 174.068 174.700 -0.060 0.000 0.889 12 T CA -0.983 61.097 62.100 -0.034 0.000 1.091 12 T CB 1.528 70.385 68.868 -0.018 0.000 1.437 12 T HN 1.027 nan 8.240 nan 0.000 0.542 13 R N 0.018 120.467 120.500 -0.085 0.000 2.686 13 R HA 0.744 5.085 4.340 0.000 0.000 0.286 13 R C -0.939 175.239 176.300 -0.204 0.000 0.969 13 R CA -1.004 54.999 56.100 -0.162 0.000 0.898 13 R CB 1.137 31.304 30.300 -0.222 0.000 1.183 13 R HN 0.707 nan 8.270 nan 0.000 0.456 14 I N -1.774 118.654 120.570 -0.238 0.000 3.573 14 I HA 0.645 4.815 4.170 0.000 0.000 0.285 14 I C -0.923 174.944 176.117 -0.417 0.000 1.203 14 I CA -1.422 59.772 61.300 -0.178 0.000 1.033 14 I CB 0.780 38.755 38.000 -0.042 0.000 1.348 14 I HN 0.524 nan 8.210 nan 0.000 0.525 15 F N 0.736 120.686 119.950 0.000 0.000 2.500 15 F HA 0.612 5.139 4.527 0.000 0.000 0.349 15 F C 0.957 176.757 175.800 0.000 0.000 1.127 15 F CA -0.631 57.369 58.000 0.000 0.000 0.998 15 F CB 1.540 40.540 39.000 0.000 0.000 1.237 15 F HN 0.511 nan 8.300 nan 0.000 0.439 16 R N 2.156 122.723 120.500 0.111 0.000 2.401 16 R HA -0.176 4.164 4.340 0.000 0.000 0.198 16 R C 1.575 177.926 176.300 0.085 0.000 0.980 16 R CA 2.859 59.002 56.100 0.071 0.000 0.839 16 R CB -0.262 30.061 30.300 0.039 0.000 0.717 16 R HN 0.664 nan 8.270 nan 0.000 0.464 17 D N -3.086 117.359 120.400 0.074 0.000 2.463 17 D HA 0.072 4.712 4.640 0.000 0.000 0.237 17 D C 0.121 176.459 176.300 0.064 0.000 1.013 17 D CA 0.424 54.458 54.000 0.058 0.000 0.910 17 D CB 0.305 41.127 40.800 0.038 0.000 1.080 17 D HN 0.353 nan 8.370 nan 0.000 0.498 18 D N -0.893 119.557 120.400 0.083 0.000 2.912 18 D HA 0.103 4.743 4.640 0.000 0.000 0.297 18 D C -0.599 175.775 176.300 0.123 0.000 1.636 18 D CA -0.230 53.819 54.000 0.081 0.000 0.868 18 D CB 1.321 42.146 40.800 0.041 0.000 1.484 18 D HN 0.221 nan 8.370 nan 0.000 0.423 19 R N 0.312 120.905 120.500 0.154 0.000 2.744 19 R HA 0.809 5.149 4.340 0.000 0.000 0.279 19 R C -1.242 175.140 176.300 0.135 0.000 0.977 19 R CA -0.629 55.554 56.100 0.139 0.000 0.906 19 R CB 1.673 32.011 30.300 0.062 0.000 1.197 19 R HN -0.124 nan 8.270 nan 0.000 0.463 20 A N 2.642 125.489 122.820 0.045 0.000 2.328 20 A HA 0.570 4.890 4.320 0.000 0.000 0.284 20 A C -0.876 176.584 177.584 -0.207 0.000 1.160 20 A CA -0.549 51.329 52.037 -0.265 0.000 0.818 20 A CB 1.089 19.922 19.000 -0.279 0.000 1.087 20 A HN 0.430 nan 8.150 nan 0.000 0.504 21 V N 5.179 124.930 119.914 -0.270 0.000 2.488 21 V HA 0.302 4.422 4.120 0.000 0.000 0.293 21 V C -2.609 173.384 176.094 -0.169 0.000 1.027 21 V CA -1.431 60.771 62.300 -0.162 0.000 0.862 21 V CB 1.876 33.638 31.823 -0.103 0.000 1.008 21 V HN 0.791 nan 8.190 nan 0.000 0.428 22 P HA 0.256 nan 4.420 nan 0.000 0.267 22 P C -0.697 176.554 177.300 -0.082 0.000 1.205 22 P CA 0.214 63.250 63.100 -0.107 0.000 0.765 22 P CB 0.836 32.488 31.700 -0.081 0.000 0.828 23 V N 0.172 120.042 119.914 -0.074 0.000 3.007 23 V HA 0.752 4.872 4.120 0.000 0.000 0.311 23 V C -0.388 175.680 176.094 -0.043 0.000 1.120 23 V CA -0.689 61.577 62.300 -0.056 0.000 0.980 23 V CB 1.974 33.766 31.823 -0.052 0.000 1.033 23 V HN 0.446 nan 8.190 nan 0.000 0.429 24 T N 1.732 116.264 114.554 -0.037 0.000 2.929 24 T HA 0.696 5.046 4.350 0.000 0.000 0.284 24 T C -0.757 173.933 174.700 -0.018 0.000 1.014 24 T CA -0.334 61.749 62.100 -0.028 0.000 1.051 24 T CB 1.391 70.242 68.868 -0.030 0.000 1.028 24 T HN 0.960 nan 8.240 nan 0.000 0.485 25 V N 6.307 126.216 119.914 -0.009 0.000 2.334 25 V HA 0.470 4.590 4.120 0.000 0.000 0.281 25 V C -0.230 175.872 176.094 0.014 0.000 1.016 25 V CA -0.903 61.399 62.300 0.004 0.000 0.832 25 V CB 0.808 32.635 31.823 0.007 0.000 0.999 25 V HN 0.692 nan 8.190 nan 0.000 0.439 26 I N 4.805 125.390 120.570 0.025 0.000 2.707 26 I HA 0.534 4.704 4.170 0.000 0.000 0.309 26 I C -0.255 175.904 176.117 0.070 0.000 1.001 26 I CA -1.087 60.240 61.300 0.045 0.000 1.129 26 I CB 2.037 40.066 38.000 0.048 0.000 1.308 26 I HN 0.447 nan 8.210 nan 0.000 0.466 27 L N 3.086 124.370 121.223 0.102 0.000 2.342 27 L HA 0.593 4.933 4.340 0.000 0.000 0.276 27 L C -0.179 176.805 176.870 0.190 0.000 0.997 27 L CA -0.456 54.459 54.840 0.125 0.000 0.838 27 L CB 1.457 43.590 42.059 0.125 0.000 1.224 27 L HN 0.789 nan 8.230 nan 0.000 0.416 28 A N 4.360 127.259 122.820 0.131 0.000 3.173 28 A HA 0.565 4.885 4.320 0.000 0.000 0.304 28 A C 0.634 178.200 177.584 -0.030 0.000 1.318 28 A CA -0.176 51.927 52.037 0.110 0.000 1.069 28 A CB -0.116 18.957 19.000 0.121 0.000 1.147 28 A HN 0.753 nan 8.150 nan 0.000 0.547 29 G N 1.318 110.035 108.800 -0.139 0.000 2.732 29 G HA2 0.395 4.355 3.960 0.000 0.000 0.244 29 G HA3 0.395 4.355 3.960 0.000 0.000 0.244 29 G C -2.576 172.129 174.900 -0.325 0.000 1.226 29 G CA -0.913 44.039 45.100 -0.248 0.000 0.860 29 G HN 0.390 nan 8.290 nan 0.000 0.583 30 P HA 0.147 nan 4.420 nan 0.000 0.263 30 P C -0.466 176.696 177.300 -0.230 0.000 1.195 30 P CA 0.004 63.000 63.100 -0.174 0.000 0.762 30 P CB 0.508 32.140 31.700 -0.114 0.000 0.799 31 C N 7.145 126.359 119.300 -0.142 0.000 2.301 31 C HA 0.319 4.779 4.460 0.000 0.000 0.313 31 C C -2.184 172.806 174.990 0.000 0.000 1.121 31 C CA -1.716 57.253 59.018 -0.081 0.000 1.507 31 C CB 0.329 28.061 27.740 -0.013 0.000 1.975 31 C HN 0.493 nan 8.230 nan 0.000 0.425 32 P HA 0.021 nan 4.420 nan 0.000 0.267 32 P C 0.196 177.535 177.300 0.064 0.000 1.205 32 P CA 0.287 63.412 63.100 0.042 0.000 0.765 32 P CB 0.519 32.260 31.700 0.069 0.000 0.828 33 V N 5.085 125.024 119.914 0.043 0.000 2.763 33 V HA -0.037 4.083 4.120 0.000 0.000 0.306 33 V C 0.880 177.006 176.094 0.055 0.000 1.059 33 V CA 0.814 63.137 62.300 0.039 0.000 1.138 33 V CB 0.635 32.457 31.823 -0.001 0.000 0.940 33 V HN 0.375 nan 8.190 nan 0.000 0.489 34 V N 4.720 124.671 119.914 0.062 0.000 3.250 34 V HA 0.308 4.428 4.120 0.000 0.000 0.240 34 V C 0.468 176.592 176.094 0.051 0.000 1.275 34 V CA 0.702 63.049 62.300 0.078 0.000 1.206 34 V CB 0.238 32.124 31.823 0.105 0.000 0.976 34 V HN 0.915 nan 8.190 nan 0.000 0.467 35 Q N 0.942 120.769 119.800 0.046 0.000 2.795 35 Q HA 0.306 4.646 4.340 0.000 0.000 0.220 35 Q C -0.960 175.033 176.000 -0.011 0.000 0.795 35 Q CA -0.322 55.488 55.803 0.012 0.000 0.875 35 Q CB 1.142 29.919 28.738 0.066 0.000 1.467 35 Q HN 0.408 nan 8.270 nan 0.000 0.449 36 R N 3.157 123.631 120.500 -0.043 0.000 2.609 36 R HA 0.207 4.548 4.340 0.000 0.000 0.271 36 R C -0.400 175.846 176.300 -0.090 0.000 1.403 36 R CA -0.064 55.997 56.100 -0.065 0.000 1.138 36 R CB 0.114 30.367 30.300 -0.078 0.000 1.142 36 R HN 0.245 nan 8.270 nan 0.000 0.559 37 R N 1.742 122.171 120.500 -0.118 0.000 2.288 37 R HA 0.029 4.369 4.340 0.000 0.000 0.330 37 R C 0.606 176.768 176.300 -0.230 0.000 1.069 37 R CA 0.056 56.038 56.100 -0.197 0.000 0.941 37 R CB 0.392 30.507 30.300 -0.309 0.000 0.998 37 R HN 0.461 nan 8.270 nan 0.000 0.452 38 T N -0.101 114.353 114.554 -0.167 0.000 2.847 38 T HA 0.230 4.580 4.350 0.000 0.000 0.279 38 T C -1.467 173.145 174.700 -0.146 0.000 0.984 38 T CA -1.861 60.159 62.100 -0.134 0.000 0.988 38 T CB 1.394 70.210 68.868 -0.085 0.000 1.040 38 T HN 0.278 nan 8.240 nan 0.000 0.528 39 P HA -0.099 nan 4.420 nan 0.000 0.221 39 P C 0.937 178.211 177.300 -0.043 0.000 1.145 39 P CA 1.101 64.168 63.100 -0.055 0.000 0.795 39 P CB 0.141 31.833 31.700 -0.014 0.000 0.775 40 E N 0.890 121.062 120.200 -0.047 0.000 2.046 40 E HA -0.119 4.231 4.350 0.000 0.000 0.190 40 E C 1.938 178.513 176.600 -0.041 0.000 0.982 40 E CA 1.036 57.415 56.400 -0.035 0.000 0.800 40 E CB -0.374 29.306 29.700 -0.034 0.000 0.756 40 E HN 0.344 nan 8.360 nan 0.000 0.449 41 K N 0.281 120.643 120.400 -0.063 0.000 2.296 41 K HA -0.024 4.296 4.320 0.000 0.000 0.200 41 K C 0.400 176.959 176.600 -0.068 0.000 1.048 41 K CA 1.214 57.462 56.287 -0.064 0.000 0.966 41 K CB 0.225 32.678 32.500 -0.078 0.000 0.754 41 K HN 0.076 nan 8.250 nan 0.000 0.466 42 D N -2.424 117.919 120.400 -0.096 0.000 2.906 42 D HA 0.180 4.820 4.640 0.000 0.000 0.162 42 D C 0.922 177.216 176.300 -0.009 0.000 1.360 42 D CA 0.350 54.305 54.000 -0.075 0.000 1.565 42 D CB 0.377 41.036 40.800 -0.234 0.000 1.429 42 D HN 0.081 nan 8.370 nan 0.000 0.185 43 G N -1.311 107.484 108.800 -0.008 0.000 4.476 43 G HA2 0.140 4.100 3.960 0.000 0.000 0.169 43 G HA3 0.140 4.100 3.960 0.000 0.000 0.169 43 G C -0.873 174.119 174.900 0.153 0.000 0.802 43 G CA -0.107 45.047 45.100 0.090 0.000 0.782 43 G HN 0.285 nan 8.290 nan 0.000 0.461 44 Y N 0.856 121.165 120.300 0.015 0.000 2.605 44 Y HA 0.796 5.346 4.550 0.000 0.000 0.343 44 Y C -0.091 175.822 175.900 0.022 0.000 1.036 44 Y CA -1.099 57.014 58.100 0.020 0.000 1.065 44 Y CB 0.809 39.283 38.460 0.024 0.000 1.288 44 Y HN 0.116 nan 8.280 nan 0.000 0.481 45 T N 0.177 114.783 114.554 0.087 0.000 2.837 45 T HA 0.918 5.268 4.350 0.000 0.000 0.285 45 T C -0.213 174.558 174.700 0.119 0.000 0.984 45 T CA 0.182 62.285 62.100 0.006 0.000 1.049 45 T CB 1.122 70.012 68.868 0.037 0.000 0.947 45 T HN 1.597 nan 8.240 nan 0.000 0.472 46 A N 1.708 124.550 122.820 0.036 0.000 2.483 46 A HA 0.715 5.035 4.320 0.000 0.000 0.294 46 A C -1.610 176.017 177.584 0.071 0.000 1.077 46 A CA -0.878 51.246 52.037 0.145 0.000 0.633 46 A CB 1.018 20.204 19.000 0.310 0.000 1.318 46 A HN 1.060 nan 8.150 nan 0.000 0.455 47 V N 0.821 120.814 119.914 0.133 0.000 2.733 47 V HA 0.386 4.506 4.120 0.000 0.000 0.306 47 V C -0.640 175.528 176.094 0.123 0.000 1.084 47 V CA -0.422 61.932 62.300 0.089 0.000 0.905 47 V CB 1.867 33.727 31.823 0.063 0.000 1.010 47 V HN 0.843 nan 8.190 nan 0.000 0.424 48 Q N 4.242 124.097 119.800 0.091 0.000 2.323 48 Q HA 0.411 4.751 4.340 0.000 0.000 0.257 48 Q C -1.264 174.797 176.000 0.102 0.000 1.022 48 Q CA -0.455 55.404 55.803 0.095 0.000 0.919 48 Q CB 1.069 29.856 28.738 0.081 0.000 1.220 48 Q HN 0.386 nan 8.270 nan 0.000 0.427 49 L N 3.060 124.357 121.223 0.124 0.000 2.272 49 L HA 0.423 4.763 4.340 0.000 0.000 0.289 49 L C 0.919 177.884 176.870 0.159 0.000 1.032 49 L CA 0.136 55.058 54.840 0.138 0.000 0.810 49 L CB 0.663 42.819 42.059 0.161 0.000 1.205 49 L HN 0.648 nan 8.230 nan 0.000 0.422 50 G N 1.767 110.662 108.800 0.160 0.000 2.516 50 G HA2 0.379 4.339 3.960 0.000 0.000 0.276 50 G HA3 0.379 4.339 3.960 0.000 0.000 0.276 50 G C -0.567 174.494 174.900 0.269 0.000 1.390 50 G CA 0.249 45.478 45.100 0.215 0.000 1.050 50 G HN 0.472 nan 8.290 nan 0.000 0.519 51 F N -2.445 117.564 119.950 0.098 0.000 3.014 51 F HA 0.380 4.907 4.527 0.000 0.000 0.284 51 F C -0.631 175.200 175.800 0.052 0.000 1.290 51 F CA -0.691 57.349 58.000 0.066 0.000 1.055 51 F CB -0.374 38.659 39.000 0.056 0.000 2.103 51 F HN 0.292 nan 8.300 nan 0.000 0.261 52 L N 4.056 125.625 121.223 0.576 0.000 2.529 52 L HA 0.177 4.518 4.340 0.000 0.000 0.287 52 L C -2.147 174.807 176.870 0.139 0.000 1.241 52 L CA -1.100 53.927 54.840 0.312 0.000 0.857 52 L CB -0.874 41.344 42.059 0.267 0.000 1.113 52 L HN 0.164 nan 8.230 nan 0.000 0.504 53 P HA 0.000 nan 4.420 nan 0.000 0.278 53 P C -0.852 176.446 177.300 -0.003 0.000 1.270 53 P CA -0.216 62.887 63.100 0.005 0.000 0.800 53 P CB 0.586 32.284 31.700 -0.004 0.000 1.142 54 Q N -0.706 119.068 119.800 -0.045 0.000 2.426 54 Q HA 0.201 4.542 4.340 0.000 0.000 0.278 54 Q C -0.947 175.023 176.000 -0.049 0.000 1.007 54 Q CA -0.637 55.141 55.803 -0.042 0.000 0.850 54 Q CB 1.588 30.290 28.738 -0.061 0.000 1.427 54 Q HN 0.359 nan 8.270 nan 0.000 0.391 55 N N 3.297 121.981 118.700 -0.027 0.000 2.416 55 N HA 0.063 4.803 4.740 0.000 0.000 0.271 55 N C -1.950 173.541 175.510 -0.032 0.000 1.245 55 N CA -0.826 52.209 53.050 -0.024 0.000 0.940 55 N CB 0.330 38.811 38.487 -0.011 0.000 1.175 55 N HN 0.158 nan 8.380 nan 0.000 0.483 56 P HA -0.220 nan 4.420 nan 0.000 0.221 56 P C 1.102 178.390 177.300 -0.021 0.000 1.141 56 P CA 1.516 64.587 63.100 -0.049 0.000 0.794 56 P CB 0.304 31.976 31.700 -0.046 0.000 0.764 57 K N -1.002 119.391 120.400 -0.012 0.000 2.167 57 K HA -0.040 4.280 4.320 0.000 0.000 0.203 57 K C 2.077 178.681 176.600 0.007 0.000 1.052 57 K CA 1.077 57.364 56.287 -0.000 0.000 0.956 57 K CB -0.648 31.852 32.500 -0.001 0.000 0.735 57 K HN -0.166 nan 8.250 nan 0.000 0.451 58 R N 0.750 121.253 120.500 0.006 0.000 2.148 58 R HA 0.114 4.454 4.340 0.000 0.000 0.223 58 R C 0.608 176.926 176.300 0.030 0.000 1.088 58 R CA 0.804 56.913 56.100 0.015 0.000 0.985 58 R CB -0.024 30.284 30.300 0.013 0.000 0.880 58 R HN 0.162 nan 8.270 nan 0.000 0.451 59 V N 1.739 121.672 119.914 0.031 0.000 3.189 59 V HA 0.084 4.204 4.120 0.000 0.000 0.366 59 V C 1.204 177.343 176.094 0.075 0.000 1.313 59 V CA -0.008 62.333 62.300 0.070 0.000 1.302 59 V CB -0.194 31.672 31.823 0.071 0.000 1.260 59 V HN 0.301 nan 8.190 nan 0.000 0.484 60 N N 1.569 120.299 118.700 0.050 0.000 2.519 60 N HA -0.073 4.667 4.740 0.000 0.000 0.186 60 N C 1.119 176.664 175.510 0.058 0.000 1.062 60 N CA 0.368 53.446 53.050 0.047 0.000 0.910 60 N CB 0.083 38.588 38.487 0.031 0.000 0.958 60 N HN 0.552 nan 8.380 nan 0.000 0.445 61 R N 0.402 120.942 120.500 0.067 0.000 2.924 61 R HA -0.063 4.277 4.340 0.000 0.000 0.272 61 R C -1.362 174.985 176.300 0.077 0.000 1.012 61 R CA -0.831 55.307 56.100 0.064 0.000 1.171 61 R CB -0.162 30.176 30.300 0.062 0.000 1.086 61 R HN 0.048 nan 8.270 nan 0.000 0.489 62 P HA -0.134 nan 4.420 nan 0.000 0.226 62 P C 0.732 178.085 177.300 0.090 0.000 1.146 62 P CA 1.114 64.253 63.100 0.065 0.000 0.773 62 P CB 0.018 31.746 31.700 0.046 0.000 0.772 63 L N -0.965 120.313 121.223 0.092 0.000 2.137 63 L HA -0.257 4.083 4.340 0.000 0.000 0.213 63 L C 2.443 179.478 176.870 0.275 0.000 1.085 63 L CA 1.469 56.365 54.840 0.094 0.000 0.760 63 L CB -0.931 41.223 42.059 0.158 0.000 0.893 63 L HN -0.028 nan 8.230 nan 0.000 0.434 64 K N 0.861 121.429 120.400 0.280 0.000 2.020 64 K HA -0.167 4.153 4.320 0.000 0.000 0.212 64 K C 2.021 178.756 176.600 0.225 0.000 1.050 64 K CA 1.763 58.215 56.287 0.274 0.000 0.929 64 K CB -0.845 31.743 32.500 0.146 0.000 0.714 64 K HN 0.287 nan 8.250 nan 0.000 0.443 65 G N -0.486 108.400 108.800 0.144 0.000 2.418 65 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 65 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 65 G C 1.580 176.528 174.900 0.080 0.000 1.158 65 G CA 1.036 46.192 45.100 0.093 0.000 0.771 65 G HN 0.428 nan 8.290 nan 0.000 0.545 66 H N -0.091 118.967 119.070 -0.019 0.000 2.353 66 H HA -0.013 4.543 4.556 0.000 0.000 0.300 66 H C 2.366 177.626 175.328 -0.112 0.000 1.090 66 H CA 1.296 57.277 56.048 -0.111 0.000 1.327 66 H CB -0.196 29.430 29.762 -0.227 0.000 1.383 66 H HN 0.415 nan 8.280 nan 0.000 0.508 67 F N 0.599 120.648 119.950 0.167 0.000 2.075 67 F HA -0.170 4.357 4.527 0.000 0.000 0.297 67 F C 2.986 178.810 175.800 0.041 0.000 1.113 67 F CA 1.061 59.122 58.000 0.102 0.000 1.218 67 F CB -0.378 38.667 39.000 0.075 0.000 0.984 67 F HN 0.193 nan 8.300 nan 0.000 0.472 68 A N -0.445 122.509 122.820 0.224 0.000 2.019 68 A HA -0.197 4.123 4.320 0.000 0.000 0.219 68 A C 2.210 179.822 177.584 0.046 0.000 1.164 68 A CA 1.262 53.366 52.037 0.111 0.000 0.644 68 A CB -0.592 18.458 19.000 0.084 0.000 0.805 68 A HN 0.157 nan 8.150 nan 0.000 0.449 69 K N -0.051 120.350 120.400 0.003 0.000 2.211 69 K HA -0.091 4.229 4.320 0.000 0.000 0.204 69 K C 1.547 178.116 176.600 -0.052 0.000 1.047 69 K CA 1.500 57.747 56.287 -0.067 0.000 0.935 69 K CB -0.248 32.137 32.500 -0.192 0.000 0.728 69 K HN 0.450 nan 8.250 nan 0.000 0.452 70 A N -0.800 122.013 122.820 -0.013 0.000 2.419 70 A HA 0.327 4.647 4.320 0.000 0.000 0.233 70 A C 0.638 178.246 177.584 0.039 0.000 1.217 70 A CA 0.681 52.722 52.037 0.007 0.000 0.944 70 A CB 0.422 19.431 19.000 0.015 0.000 1.025 70 A HN 0.269 nan 8.150 nan 0.000 0.524 71 G N -0.053 108.785 108.800 0.064 0.000 2.438 71 G HA2 0.029 3.989 3.960 0.000 0.000 0.272 71 G HA3 0.029 3.989 3.960 0.000 0.000 0.272 71 G C -0.409 174.535 174.900 0.073 0.000 0.991 71 G CA 0.285 45.422 45.100 0.062 0.000 1.348 71 G HN 1.127 nan 8.290 nan 0.000 0.483 72 V N 0.813 120.798 119.914 0.118 0.000 2.971 72 V HA 0.583 4.703 4.120 0.000 0.000 0.309 72 V C 0.334 176.438 176.094 0.017 0.000 1.130 72 V CA -0.873 61.486 62.300 0.098 0.000 0.964 72 V CB 2.049 33.978 31.823 0.176 0.000 1.029 72 V HN 0.863 nan 8.190 nan 0.000 0.427 73 E N 5.692 125.864 120.200 -0.047 0.000 2.558 73 E HA 0.043 4.393 4.350 0.000 0.000 0.255 73 E C -2.205 174.181 176.600 -0.357 0.000 0.968 73 E CA -0.720 55.590 56.400 -0.149 0.000 0.939 73 E CB 0.607 30.251 29.700 -0.092 0.000 0.921 73 E HN 0.437 nan 8.360 nan 0.000 0.477 74 P HA -0.098 nan 4.420 nan 0.000 0.256 74 P C -0.051 176.876 177.300 -0.621 0.000 1.189 74 P CA 0.118 62.400 63.100 -1.363 0.000 0.808 74 P CB 0.091 31.315 31.700 -0.793 0.000 0.793 75 V N 2.461 122.191 119.914 -0.307 0.000 3.441 75 V HA 0.306 4.426 4.120 0.000 0.000 0.300 75 V C 1.790 178.002 176.094 0.196 0.000 1.062 75 V CA -0.232 62.143 62.300 0.126 0.000 1.064 75 V CB 0.811 32.824 31.823 0.318 0.000 1.197 75 V HN 0.431 nan 8.190 nan 0.000 0.451 76 R N 0.193 120.807 120.500 0.190 0.000 2.103 76 R HA 0.452 4.792 4.340 0.000 0.000 0.212 76 R C 0.324 176.711 176.300 0.145 0.000 1.107 76 R CA 0.469 56.657 56.100 0.147 0.000 1.025 76 R CB 0.127 30.489 30.300 0.103 0.000 0.929 76 R HN 0.794 nan 8.270 nan 0.000 0.456 77 I N 2.005 122.668 120.570 0.155 0.000 2.785 77 I HA 0.370 4.540 4.170 0.000 0.000 0.302 77 I C -1.154 175.049 176.117 0.143 0.000 1.069 77 I CA -1.428 59.932 61.300 0.100 0.000 1.045 77 I CB 2.411 40.418 38.000 0.012 0.000 1.236 77 I HN 0.117 nan 8.210 nan 0.000 0.429 78 L N 1.699 122.972 121.223 0.084 0.000 2.588 78 L HA 0.763 5.103 4.340 0.000 0.000 0.263 78 L C -1.193 175.707 176.870 0.050 0.000 0.935 78 L CA -0.713 54.178 54.840 0.086 0.000 0.891 78 L CB 1.965 44.057 42.059 0.056 0.000 1.318 78 L HN 0.550 nan 8.230 nan 0.000 0.409 79 R N 1.008 121.553 120.500 0.075 0.000 3.018 79 R HA 0.685 5.025 4.340 0.000 0.000 0.243 79 R C -0.972 175.384 176.300 0.092 0.000 1.315 79 R CA -0.673 55.466 56.100 0.064 0.000 1.039 79 R CB 1.419 31.751 30.300 0.054 0.000 1.315 79 R HN 0.751 nan 8.270 nan 0.000 0.492 80 E N 0.346 120.604 120.200 0.097 0.000 2.232 80 E HA 0.483 4.833 4.350 0.000 0.000 0.264 80 E C -0.597 176.087 176.600 0.140 0.000 0.973 80 E CA -0.752 55.730 56.400 0.137 0.000 0.849 80 E CB 1.623 31.425 29.700 0.170 0.000 1.198 80 E HN 0.152 nan 8.360 nan 0.000 0.407 81 I N 2.506 123.190 120.570 0.191 0.000 2.476 81 I HA 0.217 4.387 4.170 0.000 0.000 0.281 81 I C -0.218 176.037 176.117 0.229 0.000 1.040 81 I CA -0.730 60.681 61.300 0.186 0.000 1.094 81 I CB 1.052 39.185 38.000 0.223 0.000 1.219 81 I HN 0.423 nan 8.210 nan 0.000 0.450 82 R N 6.053 126.656 120.500 0.171 0.000 2.522 82 R HA 0.078 4.418 4.340 0.000 0.000 0.284 82 R C -0.364 176.053 176.300 0.195 0.000 1.032 82 R CA 0.765 56.978 56.100 0.189 0.000 1.049 82 R CB -0.038 30.324 30.300 0.104 0.000 0.956 82 R HN 0.571 nan 8.270 nan 0.000 0.422 83 D N 3.231 123.755 120.400 0.208 0.000 2.828 83 D HA -0.282 4.358 4.640 0.000 0.000 0.241 83 D C -1.107 175.352 176.300 0.265 0.000 1.142 83 D CA 1.561 55.670 54.000 0.181 0.000 0.755 83 D CB -1.282 39.599 40.800 0.135 0.000 1.014 83 D HN 0.536 nan 8.370 nan 0.000 0.420 84 F N 1.273 121.252 119.950 0.047 0.000 3.596 84 F HA 0.154 4.681 4.527 0.000 0.000 0.407 84 F C -1.392 174.420 175.800 0.019 0.000 1.168 84 F CA -0.817 57.203 58.000 0.032 0.000 1.405 84 F CB 0.734 39.758 39.000 0.039 0.000 2.272 84 F HN -0.107 nan 8.300 nan 0.000 0.758 85 N N 6.737 125.230 118.700 -0.346 0.000 2.626 85 N HA 0.428 5.168 4.740 0.000 0.000 0.242 85 N C -2.206 173.045 175.510 -0.433 0.000 1.005 85 N CA -1.581 51.222 53.050 -0.412 0.000 0.905 85 N CB 1.513 39.886 38.487 -0.190 0.000 1.128 85 N HN 0.359 nan 8.380 nan 0.000 0.512 86 P HA 0.212 nan 4.420 nan 0.000 0.196 86 P C -0.530 176.648 177.300 -0.202 0.000 1.166 86 P CA 0.706 63.574 63.100 -0.387 0.000 0.854 86 P CB 0.375 31.812 31.700 -0.438 0.000 0.701 87 E N -3.353 116.746 120.200 -0.168 0.000 2.402 87 E HA 0.432 4.782 4.350 0.000 0.000 0.270 87 E C 0.009 176.561 176.600 -0.081 0.000 1.131 87 E CA -0.657 55.683 56.400 -0.100 0.000 0.884 87 E CB -0.155 29.505 29.700 -0.066 0.000 1.564 87 E HN 0.391 nan 8.360 nan 0.000 0.456 88 G N 0.668 109.434 108.800 -0.056 0.000 2.564 88 G HA2 -0.298 3.662 3.960 0.000 0.000 0.309 88 G HA3 -0.298 3.662 3.960 0.000 0.000 0.309 88 G C -0.062 174.812 174.900 -0.042 0.000 1.320 88 G CA 0.831 45.906 45.100 -0.042 0.000 0.941 88 G HN 0.693 nan 8.290 nan 0.000 0.543 89 D N 0.063 120.445 120.400 -0.030 0.000 2.500 89 D HA 0.273 4.913 4.640 0.000 0.000 0.217 89 D C 0.882 177.175 176.300 -0.013 0.000 1.159 89 D CA 1.278 55.266 54.000 -0.021 0.000 0.828 89 D CB 0.733 41.526 40.800 -0.012 0.000 1.039 89 D HN 0.865 nan 8.370 nan 0.000 0.512 90 T N -1.040 113.503 114.554 -0.017 0.000 3.041 90 T HA 0.526 4.876 4.350 0.000 0.000 0.321 90 T C -0.168 174.526 174.700 -0.010 0.000 1.184 90 T CA -0.937 61.155 62.100 -0.012 0.000 1.050 90 T CB 2.208 71.063 68.868 -0.021 0.000 1.159 90 T HN -0.118 nan 8.240 nan 0.000 0.469 91 V N 0.217 120.134 119.914 0.005 0.000 2.837 91 V HA 0.989 5.109 4.120 0.000 0.000 0.310 91 V C -0.109 175.968 176.094 -0.028 0.000 1.059 91 V CA -0.557 61.750 62.300 0.013 0.000 1.004 91 V CB 1.162 33.035 31.823 0.084 0.000 1.045 91 V HN 1.238 nan 8.190 nan 0.000 0.465 92 T N 0.012 114.536 114.554 -0.050 0.000 2.647 92 T HA 0.403 4.753 4.350 0.000 0.000 0.295 92 T C 0.823 175.477 174.700 -0.078 0.000 1.126 92 T CA 0.061 62.127 62.100 -0.057 0.000 1.040 92 T CB 1.244 70.086 68.868 -0.043 0.000 1.472 92 T HN 1.227 nan 8.240 nan 0.000 0.500 93 V N -0.553 119.340 119.914 -0.035 0.000 3.141 93 V HA 0.004 4.125 4.120 0.000 0.000 0.265 93 V C 1.707 177.791 176.094 -0.016 0.000 1.126 93 V CA 1.109 63.410 62.300 0.002 0.000 1.141 93 V CB -0.944 30.908 31.823 0.048 0.000 0.743 93 V HN 0.697 nan 8.190 nan 0.000 0.492 94 E N 0.939 121.117 120.200 -0.037 0.000 2.401 94 E HA -0.048 4.302 4.350 0.000 0.000 0.199 94 E C 2.065 178.625 176.600 -0.066 0.000 1.023 94 E CA 1.187 57.570 56.400 -0.028 0.000 0.859 94 E CB -0.342 29.344 29.700 -0.024 0.000 0.780 94 E HN 0.678 nan 8.360 nan 0.000 0.523 95 I N -0.157 120.307 120.570 -0.177 0.000 2.315 95 I HA -0.158 4.012 4.170 0.000 0.000 0.248 95 I C 0.751 176.684 176.117 -0.306 0.000 1.117 95 I CA 0.793 61.900 61.300 -0.321 0.000 1.404 95 I CB -0.041 37.596 38.000 -0.605 0.000 1.071 95 I HN -0.077 nan 8.210 nan 0.000 0.419 96 F N 1.243 121.199 119.950 0.010 0.000 2.420 96 F HA 0.343 4.870 4.527 0.000 0.000 0.342 96 F C 0.487 176.290 175.800 0.006 0.000 1.113 96 F CA -0.761 57.241 58.000 0.003 0.000 1.059 96 F CB 1.155 40.152 39.000 -0.004 0.000 1.128 96 F HN -0.193 nan 8.300 nan 0.000 0.475 97 K N 4.814 125.343 120.400 0.216 0.000 2.182 97 K HA 0.424 4.744 4.320 0.000 0.000 0.262 97 K C -2.738 173.913 176.600 0.086 0.000 0.957 97 K CA -2.075 54.281 56.287 0.116 0.000 0.842 97 K CB 1.564 34.114 32.500 0.083 0.000 1.099 97 K HN 0.162 nan 8.250 nan 0.000 0.438 98 P HA 0.002 nan 4.420 nan 0.000 0.252 98 P C 0.020 177.333 177.300 0.023 0.000 1.183 98 P CA 0.766 63.886 63.100 0.034 0.000 0.973 98 P CB 0.291 32.009 31.700 0.030 0.000 0.990 99 G N 2.498 111.304 108.800 0.010 0.000 3.211 99 G HA2 -0.127 3.833 3.960 0.000 0.000 0.202 99 G HA3 -0.127 3.833 3.960 0.000 0.000 0.202 99 G C -0.052 174.846 174.900 -0.003 0.000 1.035 99 G CA -0.475 44.628 45.100 0.005 0.000 0.846 99 G HN 0.449 nan 8.290 nan 0.000 0.464 100 E N 1.248 121.452 120.200 0.006 0.000 2.398 100 E HA 0.453 4.803 4.350 0.000 0.000 0.263 100 E C 0.165 176.724 176.600 -0.068 0.000 1.046 100 E CA 0.037 56.434 56.400 -0.005 0.000 0.908 100 E CB 0.801 30.531 29.700 0.049 0.000 0.963 100 E HN 0.242 nan 8.360 nan 0.000 0.431 101 R N 1.096 121.553 120.500 -0.073 0.000 2.474 101 R HA 0.418 4.758 4.340 0.000 0.000 0.295 101 R C -0.439 175.765 176.300 -0.160 0.000 0.980 101 R CA -0.639 55.396 56.100 -0.108 0.000 0.934 101 R CB 1.333 31.592 30.300 -0.068 0.000 1.101 101 R HN 0.352 nan 8.270 nan 0.000 0.469 102 V N -1.503 118.283 119.914 -0.214 0.000 3.040 102 V HA 0.523 4.643 4.120 0.000 0.000 0.312 102 V C -0.997 174.999 176.094 -0.163 0.000 1.115 102 V CA -1.137 61.004 62.300 -0.265 0.000 0.998 102 V CB 2.481 33.986 31.823 -0.530 0.000 1.042 102 V HN 0.535 nan 8.190 nan 0.000 0.433 103 D N 1.730 122.056 120.400 -0.123 0.000 2.256 103 D HA 0.636 5.276 4.640 0.000 0.000 0.240 103 D C -0.707 175.552 176.300 -0.069 0.000 1.062 103 D CA -0.008 53.945 54.000 -0.077 0.000 0.832 103 D CB 1.959 42.731 40.800 -0.048 0.000 1.135 103 D HN 0.549 nan 8.370 nan 0.000 0.484 104 V N 2.620 122.498 119.914 -0.060 0.000 2.409 104 V HA 0.349 4.469 4.120 0.000 0.000 0.291 104 V C 0.329 176.403 176.094 -0.033 0.000 1.020 104 V CA -0.584 61.690 62.300 -0.044 0.000 0.848 104 V CB 1.810 33.603 31.823 -0.050 0.000 0.990 104 V HN 0.457 nan 8.190 nan 0.000 0.430 105 T N 3.837 118.378 114.554 -0.023 0.000 2.837 105 T HA 0.758 5.108 4.350 0.000 0.000 0.285 105 T C 0.424 175.108 174.700 -0.027 0.000 0.984 105 T CA -0.137 61.950 62.100 -0.023 0.000 1.049 105 T CB 1.684 70.542 68.868 -0.017 0.000 0.947 105 T HN 0.995 nan 8.240 nan 0.000 0.472 106 G N 0.780 109.560 108.800 -0.034 0.000 2.788 106 G HA2 0.591 4.551 3.960 0.000 0.000 0.293 106 G HA3 0.591 4.551 3.960 0.000 0.000 0.293 106 G C -1.184 173.688 174.900 -0.046 0.000 1.392 106 G CA -0.714 44.361 45.100 -0.041 0.000 0.810 106 G HN 0.544 nan 8.290 nan 0.000 0.508 107 T N 1.452 115.974 114.554 -0.053 0.000 2.853 107 T HA 0.501 4.851 4.350 0.000 0.000 0.317 107 T C 0.763 175.417 174.700 -0.076 0.000 1.059 107 T CA -0.204 61.860 62.100 -0.059 0.000 0.954 107 T CB 0.582 69.418 68.868 -0.053 0.000 0.994 107 T HN 0.959 nan 8.240 nan 0.000 0.479 108 S N 3.722 119.365 115.700 -0.094 0.000 2.559 108 S HA 0.114 4.584 4.470 0.000 0.000 0.282 108 S C 0.216 174.732 174.600 -0.140 0.000 1.336 108 S CA -0.460 57.665 58.200 -0.124 0.000 1.037 108 S CB 0.249 63.349 63.200 -0.167 0.000 0.853 108 S HN 0.564 nan 8.310 nan 0.000 0.523 109 K N 1.280 121.595 120.400 -0.143 0.000 2.401 109 K HA 0.252 4.572 4.320 0.000 0.000 0.278 109 K C 0.753 177.235 176.600 -0.198 0.000 1.018 109 K CA 0.372 56.577 56.287 -0.137 0.000 0.981 109 K CB 0.202 32.635 32.500 -0.112 0.000 0.933 109 K HN 0.789 nan 8.250 nan 0.000 0.477 110 G N 2.477 111.185 108.800 -0.154 0.000 2.360 110 G HA2 0.031 3.991 3.960 0.000 0.000 0.279 110 G HA3 0.031 3.991 3.960 0.000 0.000 0.279 110 G C 0.237 175.036 174.900 -0.167 0.000 1.189 110 G CA -0.540 44.455 45.100 -0.175 0.000 0.941 110 G HN 0.618 nan 8.290 nan 0.000 0.445 111 R N 2.940 123.281 120.500 -0.263 0.000 2.480 111 R HA 0.244 4.584 4.340 0.000 0.000 0.277 111 R C 1.582 177.838 176.300 -0.072 0.000 1.008 111 R CA 0.180 56.180 56.100 -0.166 0.000 1.090 111 R CB 0.003 30.183 30.300 -0.200 0.000 1.234 111 R HN 0.816 nan 8.270 nan 0.000 0.549 112 G N 2.105 110.882 108.800 -0.038 0.000 2.591 112 G HA2 -0.366 3.594 3.960 0.000 0.000 0.278 112 G HA3 -0.366 3.594 3.960 0.000 0.000 0.278 112 G C -0.307 174.670 174.900 0.128 0.000 1.293 112 G CA -0.100 45.058 45.100 0.097 0.000 0.930 112 G HN 0.435 nan 8.290 nan 0.000 0.562 113 F N 2.789 122.779 119.950 0.067 0.000 2.662 113 F HA 0.508 5.035 4.527 0.000 0.000 0.343 113 F C 1.150 176.967 175.800 0.027 0.000 1.302 113 F CA 0.435 58.473 58.000 0.064 0.000 1.142 113 F CB -0.602 38.429 39.000 0.053 0.000 1.524 113 F HN 0.775 nan 8.300 nan 0.000 0.668 114 A N 3.884 126.651 122.820 -0.089 0.000 2.340 114 A HA 0.608 4.928 4.320 0.000 0.000 0.268 114 A C 0.618 178.104 177.584 -0.164 0.000 1.100 114 A CA -0.057 51.949 52.037 -0.053 0.000 0.803 114 A CB 0.186 19.204 19.000 0.030 0.000 1.043 114 A HN 0.774 nan 8.150 nan 0.000 0.488 115 G N -0.386 108.361 108.800 -0.088 0.000 2.503 115 G HA2 0.397 4.357 3.960 0.000 0.000 0.257 115 G HA3 0.397 4.357 3.960 0.000 0.000 0.257 115 G C 1.041 175.820 174.900 -0.202 0.000 1.214 115 G CA 0.212 45.241 45.100 -0.118 0.000 0.839 115 G HN 1.433 nan 8.290 nan 0.000 0.559 116 V N 3.352 123.120 119.914 -0.244 0.000 2.250 116 V HA -0.304 3.816 4.120 0.000 0.000 0.253 116 V C 2.507 178.387 176.094 -0.358 0.000 1.065 116 V CA 3.090 65.169 62.300 -0.368 0.000 1.039 116 V CB -0.581 30.931 31.823 -0.518 0.000 0.647 116 V HN 0.825 nan 8.190 nan 0.000 0.446 117 M N -0.747 118.730 119.600 -0.206 0.000 2.108 117 M HA -0.188 4.292 4.480 0.000 0.000 0.261 117 M C 2.308 178.585 176.300 -0.039 0.000 1.066 117 M CA 2.390 57.665 55.300 -0.041 0.000 1.107 117 M CB -0.399 32.209 32.600 0.013 0.000 1.356 117 M HN 0.296 nan 8.290 nan 0.000 0.406 118 K N 0.204 120.551 120.400 -0.089 0.000 2.097 118 K HA -0.129 4.191 4.320 0.000 0.000 0.205 118 K C 2.143 178.622 176.600 -0.202 0.000 1.050 118 K CA 1.063 57.298 56.287 -0.085 0.000 0.938 118 K CB -0.317 32.151 32.500 -0.053 0.000 0.718 118 K HN 0.335 nan 8.250 nan 0.000 0.442 119 R N -0.344 119.928 120.500 -0.379 0.000 2.070 119 R HA -0.119 4.222 4.340 0.000 0.000 0.227 119 R C 1.222 177.004 176.300 -0.864 0.000 1.147 119 R CA 1.627 57.182 56.100 -0.908 0.000 0.924 119 R CB -0.509 29.219 30.300 -0.954 0.000 0.827 119 R HN 0.192 nan 8.270 nan 0.000 0.431 120 W N 1.255 122.377 121.300 -0.297 0.000 3.305 120 W HA 0.268 4.928 4.660 0.000 0.000 0.392 120 W C 0.082 176.695 176.519 0.157 0.000 1.121 120 W CA -0.759 56.564 57.345 -0.037 0.000 1.909 120 W CB -0.588 28.983 29.460 0.185 0.000 1.065 120 W HN 0.263 nan 8.180 nan 0.000 0.714 121 N N 1.051 119.865 118.700 0.189 0.000 2.678 121 N HA -0.250 4.490 4.740 0.000 0.000 0.268 121 N C -0.149 175.553 175.510 0.319 0.000 1.010 121 N CA 0.473 53.634 53.050 0.184 0.000 0.784 121 N CB -1.134 37.415 38.487 0.103 0.000 0.905 121 N HN -0.038 nan 8.380 nan 0.000 0.552 122 F N -0.136 119.846 119.950 0.054 0.000 2.110 122 F HA 0.440 4.967 4.527 0.000 0.000 0.267 122 F C 1.915 177.732 175.800 0.029 0.000 1.141 122 F CA 0.161 58.188 58.000 0.044 0.000 1.197 122 F CB -0.413 38.615 39.000 0.045 0.000 1.674 122 F HN 0.242 nan 8.300 nan 0.000 0.512 123 A N -0.499 122.439 122.820 0.197 0.000 1.993 123 A HA 0.500 4.820 4.320 0.000 0.000 0.207 123 A C 1.320 178.979 177.584 0.125 0.000 1.224 123 A CA 1.009 53.107 52.037 0.102 0.000 0.749 123 A CB -0.862 18.157 19.000 0.033 0.000 0.884 123 A HN 1.282 nan 8.150 nan 0.000 0.467 124 G N -1.521 107.384 108.800 0.176 0.000 2.554 124 G HA2 0.362 4.322 3.960 0.000 0.000 0.253 124 G HA3 0.362 4.322 3.960 0.000 0.000 0.253 124 G C 0.517 175.490 174.900 0.123 0.000 1.172 124 G CA -0.085 45.104 45.100 0.147 0.000 0.950 124 G HN 2.043 nan 8.290 nan 0.000 0.557 125 G N -0.849 108.013 108.800 0.103 0.000 2.601 125 G HA2 0.730 4.690 3.960 0.000 0.000 0.291 125 G HA3 0.730 4.690 3.960 0.000 0.000 0.291 125 G C -3.361 171.587 174.900 0.079 0.000 1.456 125 G CA 0.067 45.213 45.100 0.077 0.000 0.804 125 G HN 0.694 nan 8.290 nan 0.000 0.499 126 P HA 0.168 nan 4.420 nan 0.000 0.262 126 P C -0.234 177.120 177.300 0.090 0.000 1.182 126 P CA 0.086 63.228 63.100 0.070 0.000 0.761 126 P CB 0.805 32.555 31.700 0.084 0.000 0.795 127 D N 0.180 120.627 120.400 0.078 0.000 2.354 127 D HA -0.047 4.593 4.640 0.000 0.000 0.209 127 D C 1.451 177.784 176.300 0.055 0.000 1.015 127 D CA 0.825 54.877 54.000 0.087 0.000 0.867 127 D CB 0.215 41.012 40.800 -0.005 0.000 0.933 127 D HN 0.390 nan 8.370 nan 0.000 0.520 128 S N -0.092 115.572 115.700 -0.059 0.000 2.836 128 S HA -0.011 4.459 4.470 0.000 0.000 0.164 128 S C 1.764 176.274 174.600 -0.150 0.000 0.714 128 S CA -0.174 57.903 58.200 -0.205 0.000 0.906 128 S CB -0.541 62.312 63.200 -0.578 0.000 0.702 128 S HN 0.124 nan 8.310 nan 0.000 0.571 129 H N 2.332 121.445 119.070 0.072 0.000 2.390 129 H HA 0.074 4.630 4.556 0.000 0.000 0.298 129 H C 1.499 176.858 175.328 0.052 0.000 1.106 129 H CA 1.031 57.112 56.048 0.055 0.000 1.297 129 H CB -1.333 28.450 29.762 0.035 0.000 1.375 129 H HN 0.603 nan 8.280 nan 0.000 0.509 130 G N 0.488 109.374 108.800 0.144 0.000 2.544 130 G HA2 0.337 4.297 3.960 0.000 0.000 0.242 130 G HA3 0.337 4.297 3.960 0.000 0.000 0.242 130 G C -0.074 174.843 174.900 0.028 0.000 1.247 130 G CA 0.123 45.261 45.100 0.063 0.000 0.840 130 G HN 0.527 nan 8.290 nan 0.000 0.578 131 A N 1.246 124.066 122.820 -0.000 0.000 2.546 131 A HA 0.122 4.442 4.320 0.000 0.000 0.243 131 A C 0.775 178.311 177.584 -0.079 0.000 1.063 131 A CA -0.152 51.889 52.037 0.007 0.000 0.757 131 A CB -0.198 18.796 19.000 -0.011 0.000 0.991 131 A HN 0.841 nan 8.150 nan 0.000 0.503 132 H N 2.447 121.457 119.070 -0.099 0.000 4.787 132 H HA 0.011 4.567 4.556 0.000 0.000 0.172 132 H C 0.225 175.483 175.328 -0.117 0.000 1.110 132 H CA 0.367 56.359 56.048 -0.093 0.000 1.314 132 H CB 0.277 30.155 29.762 0.193 0.000 1.491 132 H HN 0.535 nan 8.280 nan 0.000 0.894 133 K N 0.799 121.079 120.400 -0.200 0.000 2.538 133 K HA 0.082 4.402 4.320 0.000 0.000 0.215 133 K C 0.703 177.218 176.600 -0.141 0.000 1.345 133 K CA 0.224 56.450 56.287 -0.101 0.000 0.985 133 K CB 1.093 33.543 32.500 -0.084 0.000 1.116 133 K HN 0.262 nan 8.250 nan 0.000 0.582 134 I N -2.201 118.221 120.570 -0.246 0.000 3.813 134 I HA 0.277 4.447 4.170 0.000 0.000 0.323 134 I C 1.087 177.187 176.117 -0.029 0.000 1.536 134 I CA -0.401 60.836 61.300 -0.106 0.000 1.083 134 I CB -0.315 37.603 38.000 -0.136 0.000 1.265 134 I HN -0.120 nan 8.210 nan 0.000 0.507 135 H N 2.971 122.059 119.070 0.030 0.000 2.257 135 H HA -0.019 4.537 4.556 0.000 0.000 0.292 135 H C 0.534 175.890 175.328 0.046 0.000 1.075 135 H CA 1.814 57.856 56.048 -0.009 0.000 1.212 135 H CB -0.115 29.601 29.762 -0.077 0.000 1.354 135 H HN 0.416 nan 8.280 nan 0.000 0.497 136 R N 1.275 121.892 120.500 0.195 0.000 3.785 136 R HA 0.221 4.561 4.340 0.000 0.000 0.255 136 R C -0.458 175.871 176.300 0.049 0.000 1.485 136 R CA -0.114 56.047 56.100 0.102 0.000 1.555 136 R CB 0.493 30.822 30.300 0.048 0.000 1.362 136 R HN 0.287 nan 8.270 nan 0.000 0.702 137 H N 1.430 120.532 119.070 0.054 0.000 2.667 137 H HA 0.176 4.732 4.556 0.000 0.000 0.353 137 H C -1.643 173.728 175.328 0.072 0.000 1.072 137 H CA -2.001 54.071 56.048 0.041 0.000 1.214 137 H CB 2.545 32.321 29.762 0.023 0.000 1.600 137 H HN 0.120 nan 8.280 nan 0.000 0.527 138 P HA -0.119 nan 4.420 nan 0.000 0.222 138 P C 0.993 178.427 177.300 0.223 0.000 1.142 138 P CA 1.508 64.732 63.100 0.207 0.000 0.788 138 P CB 0.698 32.462 31.700 0.106 0.000 0.767 139 G N 0.098 109.023 108.800 0.209 0.000 2.601 139 G HA2 -0.313 3.647 3.960 0.000 0.000 0.306 139 G HA3 -0.313 3.647 3.960 0.000 0.000 0.306 139 G C 0.271 175.226 174.900 0.092 0.000 1.172 139 G CA 0.447 45.619 45.100 0.120 0.000 0.966 139 G HN 0.626 nan 8.290 nan 0.000 0.542 140 S N 0.386 116.129 115.700 0.073 0.000 2.652 140 S HA 0.654 5.125 4.470 0.000 0.000 0.270 140 S C 1.506 176.145 174.600 0.065 0.000 1.243 140 S CA 0.393 58.624 58.200 0.053 0.000 0.999 140 S CB 0.965 64.186 63.200 0.035 0.000 0.973 140 S HN 1.423 nan 8.310 nan 0.000 0.544 141 I N -0.326 120.270 120.570 0.043 0.000 4.706 141 I HA 0.549 4.719 4.170 0.000 0.000 0.321 141 I C 0.721 176.845 176.117 0.013 0.000 1.249 141 I CA -0.338 60.985 61.300 0.039 0.000 1.321 141 I CB 0.091 38.106 38.000 0.024 0.000 1.342 141 I HN 0.639 nan 8.210 nan 0.000 0.463 142 G N 0.886 109.678 108.800 -0.014 0.000 3.085 142 G HA2 0.528 4.488 3.960 0.000 0.000 0.264 142 G HA3 0.528 4.488 3.960 0.000 0.000 0.264 142 G C -1.461 173.427 174.900 -0.019 0.000 1.206 142 G CA -0.602 44.463 45.100 -0.059 0.000 0.809 142 G HN 0.319 nan 8.290 nan 0.000 0.592 143 N N -1.337 117.339 118.700 -0.041 0.000 3.255 143 N HA 0.490 5.230 4.740 0.000 0.000 0.359 143 N C 0.379 175.876 175.510 -0.021 0.000 1.463 143 N CA -1.023 52.021 53.050 -0.011 0.000 0.695 143 N CB 1.080 39.572 38.487 0.008 0.000 1.581 143 N HN 0.136 nan 8.380 nan 0.000 0.622 144 R N 1.296 121.789 120.500 -0.012 0.000 2.225 144 R HA 0.216 4.556 4.340 0.000 0.000 0.139 144 R C 1.329 177.617 176.300 -0.020 0.000 0.745 144 R CA 0.069 56.160 56.100 -0.014 0.000 1.634 144 R CB -0.462 29.834 30.300 -0.007 0.000 1.019 144 R HN 0.467 nan 8.270 nan 0.000 0.629 145 K N 0.770 121.161 120.400 -0.015 0.000 2.113 145 K HA -0.097 4.223 4.320 0.000 0.000 0.208 145 K C 0.749 177.338 176.600 -0.018 0.000 1.047 145 K CA 1.636 57.913 56.287 -0.016 0.000 0.928 145 K CB -0.357 32.137 32.500 -0.011 0.000 0.716 145 K HN 0.587 nan 8.250 nan 0.000 0.446 146 T N -0.568 113.979 114.554 -0.012 0.000 2.749 146 T HA 0.233 4.583 4.350 0.000 0.000 0.287 146 T C -1.770 172.924 174.700 -0.009 0.000 0.970 146 T CA -1.945 60.150 62.100 -0.007 0.000 0.980 146 T CB 1.837 70.707 68.868 0.004 0.000 0.924 146 T HN -0.098 nan 8.240 nan 0.000 0.456 147 P HA 0.183 nan 4.420 nan 0.000 0.230 147 P C 1.259 178.528 177.300 -0.053 0.000 1.168 147 P CA 1.022 64.103 63.100 -0.033 0.000 0.793 147 P CB -0.137 31.535 31.700 -0.046 0.000 0.851 148 G N 0.747 109.503 108.800 -0.072 0.000 2.213 148 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 148 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 148 G C 0.468 175.316 174.900 -0.086 0.000 0.991 148 G CA 0.349 45.411 45.100 -0.064 0.000 0.629 148 G HN 0.655 nan 8.290 nan 0.000 0.517 149 R N -1.148 119.274 120.500 -0.131 0.000 3.228 149 R HA 0.876 5.216 4.340 0.000 0.000 0.229 149 R C -0.918 175.232 176.300 -0.250 0.000 1.583 149 R CA -0.577 55.436 56.100 -0.145 0.000 1.035 149 R CB 1.106 31.340 30.300 -0.111 0.000 1.696 149 R HN 0.330 nan 8.270 nan 0.000 0.523 150 V N 1.093 120.869 119.914 -0.230 0.000 2.588 150 V HA 0.314 4.434 4.120 0.000 0.000 0.304 150 V C -1.265 174.692 176.094 -0.229 0.000 1.042 150 V CA -0.934 61.193 62.300 -0.288 0.000 0.877 150 V CB 1.506 33.252 31.823 -0.130 0.000 0.996 150 V HN 0.510 nan 8.190 nan 0.000 0.425 151 Y N 3.024 123.313 120.300 -0.018 0.000 2.677 151 Y HA 0.119 4.669 4.550 0.000 0.000 0.335 151 Y C 1.167 177.052 175.900 -0.025 0.000 1.162 151 Y CA -0.248 57.838 58.100 -0.024 0.000 1.483 151 Y CB -0.153 38.286 38.460 -0.034 0.000 1.209 151 Y HN 0.451 nan 8.280 nan 0.000 0.528 152 K N 2.312 122.780 120.400 0.114 0.000 2.511 152 K HA 0.145 4.465 4.320 0.000 0.000 0.280 152 K C 1.109 177.742 176.600 0.054 0.000 1.008 152 K CA 0.968 57.293 56.287 0.063 0.000 1.050 152 K CB 0.007 32.537 32.500 0.050 0.000 0.889 152 K HN 1.076 nan 8.250 nan 0.000 0.484 153 G N 2.194 111.016 108.800 0.037 0.000 2.157 153 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 153 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 153 G C 0.056 174.933 174.900 -0.040 0.000 0.982 153 G CA 0.102 45.212 45.100 0.017 0.000 0.650 153 G HN 0.535 nan 8.290 nan 0.000 0.527 154 K N 1.633 122.024 120.400 -0.014 0.000 2.491 154 K HA 0.250 4.570 4.320 0.000 0.000 0.279 154 K C 0.840 177.352 176.600 -0.147 0.000 1.026 154 K CA 0.271 56.528 56.287 -0.050 0.000 1.070 154 K CB 0.171 32.685 32.500 0.022 0.000 0.887 154 K HN 0.353 nan 8.250 nan 0.000 0.481 155 K N 5.545 125.731 120.400 -0.356 0.000 2.402 155 K HA -0.021 4.299 4.320 0.000 0.000 0.279 155 K C -0.141 176.298 176.600 -0.269 0.000 1.082 155 K CA 0.755 56.628 56.287 -0.689 0.000 1.080 155 K CB 0.095 31.764 32.500 -1.385 0.000 0.899 155 K HN 0.499 nan 8.250 nan 0.000 0.469 156 M N 1.431 121.018 119.600 -0.022 0.000 2.658 156 M HA 0.424 4.905 4.480 0.000 0.000 0.295 156 M C -0.010 176.303 176.300 0.023 0.000 1.248 156 M CA -1.048 54.239 55.300 -0.022 0.000 0.843 156 M CB 1.913 34.508 32.600 -0.007 0.000 1.749 156 M HN 0.576 nan 8.290 nan 0.000 0.464 157 A N 0.670 123.422 122.820 -0.113 0.000 2.307 157 A HA 0.757 5.077 4.320 0.000 0.000 0.271 157 A C 0.543 177.897 177.584 -0.384 0.000 1.188 157 A CA 0.668 52.561 52.037 -0.240 0.000 0.810 157 A CB -0.467 18.391 19.000 -0.236 0.000 1.123 157 A HN 1.251 nan 8.150 nan 0.000 0.509 158 G N -2.440 105.875 108.800 -0.809 0.000 2.354 158 G HA2 0.263 4.223 3.960 0.000 0.000 0.582 158 G HA3 0.263 4.223 3.960 0.000 0.000 0.582 158 G C -0.362 174.170 174.900 -0.613 0.000 1.316 158 G CA -0.171 44.247 45.100 -1.136 0.000 0.995 158 G HN 1.734 nan 8.290 nan 0.000 0.573 159 H N 0.059 118.905 119.070 -0.374 0.000 3.216 159 H HA 0.260 4.816 4.556 0.000 0.000 0.283 159 H C -0.810 174.495 175.328 -0.037 0.000 0.921 159 H CA 1.450 57.449 56.048 -0.081 0.000 1.419 159 H CB -0.067 29.715 29.762 0.032 0.000 1.460 159 H HN 0.830 nan 8.280 nan 0.000 0.553 160 Y N 5.000 124.912 120.300 -0.647 0.000 2.492 160 Y HA 0.453 5.003 4.550 0.000 0.000 0.346 160 Y C -0.191 175.399 175.900 -0.516 0.000 0.997 160 Y CA 0.395 58.150 58.100 -0.574 0.000 1.025 160 Y CB 1.341 39.523 38.460 -0.462 0.000 1.263 160 Y HN 1.068 nan 8.280 nan 0.000 0.454 161 G N 2.220 110.392 108.800 -1.047 0.000 2.631 161 G HA2 0.357 4.317 3.960 0.000 0.000 0.504 161 G HA3 0.357 4.317 3.960 0.000 0.000 0.504 161 G C 0.109 174.730 174.900 -0.465 0.000 1.306 161 G CA 0.083 44.645 45.100 -0.896 0.000 0.897 161 G HN 2.317 nan 8.290 nan 0.000 0.520 162 A N -0.909 121.728 122.820 -0.305 0.000 2.846 162 A HA 0.191 4.511 4.320 0.000 0.000 0.287 162 A C 0.634 178.165 177.584 -0.089 0.000 1.469 162 A CA 3.246 55.196 52.037 -0.145 0.000 0.757 162 A CB -1.946 17.017 19.000 -0.061 0.000 1.033 162 A HN 2.328 nan 8.150 nan 0.000 0.516 163 E N -1.411 118.723 120.200 -0.110 0.000 2.447 163 E HA 0.701 5.052 4.350 0.000 0.000 0.258 163 E C 0.061 176.629 176.600 -0.053 0.000 0.916 163 E CA -1.332 55.032 56.400 -0.060 0.000 0.846 163 E CB 0.773 30.441 29.700 -0.055 0.000 1.517 163 E HN 0.442 nan 8.360 nan 0.000 0.418 164 R N 1.025 121.505 120.500 -0.032 0.000 2.210 164 R HA 0.339 4.679 4.340 0.000 0.000 0.338 164 R C -1.368 174.915 176.300 -0.028 0.000 1.062 164 R CA -0.273 55.810 56.100 -0.028 0.000 0.902 164 R CB 0.516 30.806 30.300 -0.016 0.000 1.050 164 R HN 0.361 nan 8.270 nan 0.000 0.461 165 V N 3.868 123.761 119.914 -0.034 0.000 2.540 165 V HA 0.339 4.459 4.120 0.000 0.000 0.302 165 V C -0.356 175.721 176.094 -0.027 0.000 1.035 165 V CA -0.734 61.548 62.300 -0.031 0.000 0.873 165 V CB 2.236 34.033 31.823 -0.042 0.000 0.992 165 V HN 0.767 nan 8.190 nan 0.000 0.428 166 T N 4.041 118.583 114.554 -0.021 0.000 2.809 166 T HA 0.440 4.790 4.350 0.000 0.000 0.296 166 T C -0.443 174.243 174.700 -0.023 0.000 1.015 166 T CA -0.208 61.879 62.100 -0.022 0.000 0.954 166 T CB 1.490 70.348 68.868 -0.017 0.000 0.950 166 T HN 0.480 nan 8.240 nan 0.000 0.450 167 V N 5.774 125.670 119.914 -0.030 0.000 2.644 167 V HA 0.679 4.800 4.120 0.000 0.000 0.295 167 V C -0.500 175.572 176.094 -0.037 0.000 1.053 167 V CA -0.551 61.730 62.300 -0.032 0.000 0.987 167 V CB 1.153 32.954 31.823 -0.036 0.000 1.006 167 V HN 0.855 nan 8.190 nan 0.000 0.472 168 M N 4.068 123.647 119.600 -0.036 0.000 2.690 168 M HA 0.486 4.966 4.480 0.000 0.000 0.302 168 M C 0.476 176.749 176.300 -0.045 0.000 1.234 168 M CA -0.701 54.575 55.300 -0.040 0.000 0.853 168 M CB 1.608 34.191 32.600 -0.029 0.000 1.748 168 M HN 0.695 nan 8.290 nan 0.000 0.469 169 N N 0.701 119.370 118.700 -0.051 0.000 2.716 169 N HA -0.175 4.566 4.740 0.000 0.000 0.250 169 N C -1.432 174.043 175.510 -0.060 0.000 1.033 169 N CA 0.011 53.030 53.050 -0.053 0.000 0.727 169 N CB -1.122 37.343 38.487 -0.037 0.000 0.950 169 N HN 0.379 nan 8.380 nan 0.000 0.541 170 L N 1.330 122.507 121.223 -0.077 0.000 2.278 170 L HA 0.153 4.493 4.340 0.000 0.000 0.287 170 L C 0.980 177.791 176.870 -0.098 0.000 1.072 170 L CA -0.398 54.394 54.840 -0.080 0.000 0.819 170 L CB 0.498 42.506 42.059 -0.085 0.000 1.176 170 L HN 0.237 nan 8.230 nan 0.000 0.435 171 E N 3.061 123.215 120.200 -0.077 0.000 2.360 171 E HA 0.195 4.545 4.350 0.000 0.000 0.269 171 E C -0.705 175.844 176.600 -0.085 0.000 1.022 171 E CA -0.822 55.533 56.400 -0.075 0.000 0.887 171 E CB 1.231 30.902 29.700 -0.049 0.000 0.990 171 E HN 0.238 nan 8.360 nan 0.000 0.426 172 V N 5.207 125.063 119.914 -0.098 0.000 2.421 172 V HA -0.014 4.106 4.120 0.000 0.000 0.271 172 V C 0.707 176.779 176.094 -0.037 0.000 1.031 172 V CA -0.199 62.048 62.300 -0.087 0.000 1.032 172 V CB 0.321 32.090 31.823 -0.091 0.000 1.009 172 V HN 0.587 nan 8.190 nan 0.000 0.477 173 V N 3.627 123.522 119.914 -0.031 0.000 4.089 173 V HA 0.184 4.304 4.120 0.000 0.000 0.267 173 V C 0.736 176.832 176.094 0.004 0.000 0.997 173 V CA -0.638 61.654 62.300 -0.014 0.000 0.788 173 V CB 0.277 32.089 31.823 -0.020 0.000 1.175 173 V HN 0.788 nan 8.190 nan 0.000 0.383 174 D N 0.708 121.113 120.400 0.009 0.000 2.412 174 D HA 0.103 4.743 4.640 0.000 0.000 0.257 174 D C -0.602 175.714 176.300 0.026 0.000 1.217 174 D CA 0.533 54.545 54.000 0.020 0.000 0.897 174 D CB 0.739 41.551 40.800 0.020 0.000 1.132 174 D HN 0.379 nan 8.370 nan 0.000 0.493 175 V N 5.807 125.744 119.914 0.037 0.000 2.370 175 V HA 0.388 4.508 4.120 0.000 0.000 0.283 175 V C -0.507 175.612 176.094 0.041 0.000 1.023 175 V CA -0.717 61.612 62.300 0.048 0.000 0.857 175 V CB 1.133 33.001 31.823 0.075 0.000 0.985 175 V HN 0.346 nan 8.190 nan 0.000 0.443 176 I N 10.656 131.248 120.570 0.037 0.000 2.337 176 I HA 0.449 4.619 4.170 0.000 0.000 0.285 176 I C -1.298 174.835 176.117 0.028 0.000 1.041 176 I CA -2.057 59.261 61.300 0.029 0.000 1.199 176 I CB 1.862 39.877 38.000 0.025 0.000 1.370 176 I HN 0.500 nan 8.210 nan 0.000 0.470 177 P HA -0.159 nan 4.420 nan 0.000 0.226 177 P C 1.140 178.447 177.300 0.011 0.000 1.153 177 P CA 0.830 63.940 63.100 0.017 0.000 0.777 177 P CB 0.496 32.204 31.700 0.013 0.000 0.794 178 E N 0.348 120.555 120.200 0.013 0.000 2.463 178 E HA -0.176 4.174 4.350 0.000 0.000 0.201 178 E C 1.263 177.868 176.600 0.009 0.000 1.045 178 E CA 0.977 57.383 56.400 0.010 0.000 0.872 178 E CB -0.280 29.427 29.700 0.011 0.000 0.797 178 E HN 0.111 nan 8.360 nan 0.000 0.538 179 E N -1.121 119.086 120.200 0.012 0.000 2.767 179 E HA 0.145 4.495 4.350 0.000 0.000 0.192 179 E C -0.669 175.940 176.600 0.014 0.000 0.938 179 E CA 0.160 56.567 56.400 0.012 0.000 1.312 179 E CB 0.045 29.755 29.700 0.016 0.000 1.072 179 E HN 0.111 nan 8.360 nan 0.000 0.511 180 N N 0.414 119.122 118.700 0.013 0.000 2.741 180 N HA -0.176 4.564 4.740 0.000 0.000 0.250 180 N C -0.812 174.720 175.510 0.035 0.000 1.115 180 N CA 0.633 53.691 53.050 0.014 0.000 0.724 180 N CB -1.044 37.440 38.487 -0.006 0.000 1.090 180 N HN 0.233 nan 8.380 nan 0.000 0.558 181 L N 0.112 121.358 121.223 0.038 0.000 2.399 181 L HA 0.650 4.990 4.340 0.000 0.000 0.265 181 L C 0.384 177.288 176.870 0.056 0.000 1.089 181 L CA -0.529 54.338 54.840 0.046 0.000 0.802 181 L CB 1.195 43.276 42.059 0.036 0.000 1.180 181 L HN 0.220 nan 8.230 nan 0.000 0.454 182 L N 2.255 123.513 121.223 0.057 0.000 2.526 182 L HA 0.532 4.872 4.340 0.000 0.000 0.263 182 L C -1.500 175.389 176.870 0.031 0.000 0.943 182 L CA -0.298 54.578 54.840 0.060 0.000 0.859 182 L CB 1.856 43.972 42.059 0.097 0.000 1.313 182 L HN 0.270 nan 8.230 nan 0.000 0.406 183 L N 5.367 126.599 121.223 0.016 0.000 2.329 183 L HA 0.875 5.215 4.340 0.000 0.000 0.279 183 L C -0.259 176.595 176.870 -0.026 0.000 1.014 183 L CA -0.352 54.486 54.840 -0.004 0.000 0.814 183 L CB 1.949 44.006 42.059 -0.003 0.000 1.257 183 L HN 0.486 nan 8.230 nan 0.000 0.424 184 V N 0.603 120.494 119.914 -0.038 0.000 3.119 184 V HA 0.503 4.623 4.120 0.000 0.000 0.311 184 V C 0.480 176.543 176.094 -0.053 0.000 1.259 184 V CA -1.131 61.135 62.300 -0.057 0.000 1.067 184 V CB 1.736 33.516 31.823 -0.071 0.000 1.123 184 V HN 0.456 nan 8.190 nan 0.000 0.463 185 K N 1.030 121.395 120.400 -0.058 0.000 2.836 185 K HA 0.263 4.583 4.320 0.000 0.000 0.236 185 K C 1.074 177.645 176.600 -0.049 0.000 1.015 185 K CA 0.903 57.158 56.287 -0.053 0.000 1.194 185 K CB -0.611 31.858 32.500 -0.052 0.000 1.002 185 K HN 1.117 nan 8.250 nan 0.000 0.479 186 G N 1.073 109.845 108.800 -0.048 0.000 4.951 186 G HA2 -0.372 3.588 3.960 0.000 0.000 0.295 186 G HA3 -0.372 3.588 3.960 0.000 0.000 0.295 186 G C 0.144 175.020 174.900 -0.040 0.000 1.540 186 G CA -0.055 45.019 45.100 -0.044 0.000 1.044 186 G HN 0.547 nan 8.290 nan 0.000 0.731 187 A N 0.707 123.503 122.820 -0.039 0.000 2.517 187 A HA 0.495 4.816 4.320 0.000 0.000 0.284 187 A C 0.351 177.913 177.584 -0.038 0.000 1.195 187 A CA 1.302 53.317 52.037 -0.036 0.000 0.873 187 A CB -0.218 18.762 19.000 -0.033 0.000 1.055 187 A HN 2.086 nan 8.150 nan 0.000 0.538 188 V N 6.146 126.037 119.914 -0.037 0.000 2.531 188 V HA 0.594 4.714 4.120 0.000 0.000 0.301 188 V C -2.270 173.800 176.094 -0.040 0.000 1.034 188 V CA -2.111 60.166 62.300 -0.038 0.000 0.865 188 V CB 2.069 33.870 31.823 -0.036 0.000 0.995 188 V HN 0.795 nan 8.190 nan 0.000 0.424 189 P HA 0.341 nan 4.420 nan 0.000 0.271 189 P C 0.209 177.479 177.300 -0.050 0.000 1.238 189 P CA 1.240 64.311 63.100 -0.048 0.000 0.794 189 P CB 0.378 32.049 31.700 -0.048 0.000 0.959 190 G N 0.584 109.349 108.800 -0.058 0.000 2.728 190 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 190 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 190 G C -2.745 172.124 174.900 -0.051 0.000 1.337 190 G CA -0.582 44.483 45.100 -0.057 0.000 0.861 190 G HN 0.570 nan 8.290 nan 0.000 0.597 191 P HA 0.089 nan 4.420 nan 0.000 0.296 191 P C 0.039 177.317 177.300 -0.036 0.000 1.295 191 P CA -0.402 62.672 63.100 -0.043 0.000 0.754 191 P CB 0.543 32.218 31.700 -0.043 0.000 1.311 192 N N -0.473 118.209 118.700 -0.030 0.000 2.968 192 N HA 0.325 5.065 4.740 0.000 0.000 0.271 192 N C 0.632 176.128 175.510 -0.024 0.000 1.174 192 N CA 0.021 53.057 53.050 -0.023 0.000 1.096 192 N CB -0.222 38.255 38.487 -0.017 0.000 1.403 192 N HN 0.652 nan 8.380 nan 0.000 0.522 193 G N 0.450 109.230 108.800 -0.032 0.000 3.658 193 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 193 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 193 G C 0.372 175.235 174.900 -0.062 0.000 0.917 193 G CA -0.453 44.623 45.100 -0.039 0.000 0.865 193 G HN 0.534 nan 8.290 nan 0.000 0.652 194 G N 0.498 109.262 108.800 -0.061 0.000 2.442 194 G HA2 0.517 4.477 3.960 0.000 0.000 0.249 194 G HA3 0.517 4.477 3.960 0.000 0.000 0.249 194 G C 0.312 175.153 174.900 -0.099 0.000 1.263 194 G CA -0.099 44.957 45.100 -0.073 0.000 0.846 194 G HN 1.055 nan 8.290 nan 0.000 0.555 195 L N 3.617 124.766 121.223 -0.124 0.000 2.433 195 L HA 0.492 4.832 4.340 0.000 0.000 0.275 195 L C 0.240 177.049 176.870 -0.101 0.000 1.128 195 L CA -0.558 54.182 54.840 -0.166 0.000 0.875 195 L CB 0.365 42.312 42.059 -0.187 0.000 1.171 195 L HN 0.384 nan 8.230 nan 0.000 0.463 196 V N 4.018 123.885 119.914 -0.079 0.000 2.960 196 V HA 0.653 4.774 4.120 0.000 0.000 0.315 196 V C -0.142 175.955 176.094 0.005 0.000 1.087 196 V CA -0.886 61.395 62.300 -0.033 0.000 0.982 196 V CB 1.763 33.572 31.823 -0.023 0.000 1.039 196 V HN 0.796 nan 8.190 nan 0.000 0.437 197 I N 0.498 121.077 120.570 0.015 0.000 2.562 197 I HA 0.889 5.060 4.170 0.000 0.000 0.301 197 I C -0.986 175.156 176.117 0.041 0.000 1.003 197 I CA -1.021 60.306 61.300 0.044 0.000 1.127 197 I CB 2.161 40.182 38.000 0.036 0.000 1.304 197 I HN 0.417 nan 8.210 nan 0.000 0.446 198 V N 5.879 125.843 119.914 0.082 0.000 2.407 198 V HA 0.556 4.676 4.120 0.000 0.000 0.291 198 V C 0.162 176.337 176.094 0.135 0.000 1.018 198 V CA -0.424 61.918 62.300 0.070 0.000 0.842 198 V CB 1.272 33.157 31.823 0.103 0.000 0.996 198 V HN 0.848 nan 8.190 nan 0.000 0.426 199 R N 2.075 122.598 120.500 0.037 0.000 3.234 199 R HA 0.617 4.957 4.340 0.000 0.000 0.223 199 R C -0.559 175.755 176.300 0.025 0.000 1.644 199 R CA -0.946 55.184 56.100 0.049 0.000 1.009 199 R CB 1.248 31.544 30.300 -0.006 0.000 1.959 199 R HN 0.688 nan 8.270 nan 0.000 0.534 200 E N 1.204 121.417 120.200 0.021 0.000 2.113 200 E HA 0.196 4.546 4.350 0.000 0.000 0.273 200 E C -0.908 175.686 176.600 -0.010 0.000 0.924 200 E CA -0.351 56.060 56.400 0.018 0.000 0.764 200 E CB 1.312 31.044 29.700 0.053 0.000 1.104 200 E HN 0.378 nan 8.360 nan 0.000 0.406 201 T N 3.310 117.844 114.554 -0.032 0.000 2.680 201 T HA 0.093 4.443 4.350 0.000 0.000 0.314 201 T C -0.017 174.676 174.700 -0.011 0.000 1.045 201 T CA -0.151 61.932 62.100 -0.029 0.000 1.025 201 T CB 0.334 69.177 68.868 -0.042 0.000 1.000 201 T HN 0.272 nan 8.240 nan 0.000 0.535 202 K N 0.923 121.317 120.400 -0.010 0.000 2.533 202 K HA 0.261 4.581 4.320 0.000 0.000 0.207 202 K C 0.667 177.265 176.600 -0.004 0.000 1.052 202 K CA -0.413 55.872 56.287 -0.002 0.000 1.030 202 K CB 0.930 33.431 32.500 0.001 0.000 1.522 202 K HN 0.429 nan 8.250 nan 0.000 0.543 203 K N 0.790 121.188 120.400 -0.004 0.000 2.062 203 K HA 0.140 4.460 4.320 0.000 0.000 0.205 203 K C 0.202 176.802 176.600 0.000 0.000 1.051 203 K CA 1.209 57.494 56.287 -0.004 0.000 0.941 203 K CB 0.343 32.840 32.500 -0.005 0.000 0.719 203 K HN 0.291 nan 8.250 nan 0.000 0.440 204 A N 0.000 122.822 122.820 0.004 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.041 52.037 0.007 0.000 0.836 204 A CB 0.000 19.004 19.000 0.006 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486