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 1khp_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNEYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNEGA LLYSIANQPV SVVLEAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.174 176.117 0.095 0.000 1.063 1 I CA 0.000 61.361 61.300 0.101 0.000 1.566 1 I CB 0.000 38.086 38.000 0.143 0.000 1.214 2 P HA 0.431 nan 4.420 nan 0.000 0.276 2 P C 0.118 177.463 177.300 0.076 0.000 1.261 2 P CA -0.407 62.722 63.100 0.048 0.000 0.800 2 P CB 0.756 32.447 31.700 -0.014 0.000 1.066 3 E N -1.002 119.218 120.200 0.033 0.000 2.152 3 E HA -0.086 3.891 4.350 -0.621 0.000 0.192 3 E C -0.263 176.155 176.600 -0.303 0.000 0.983 3 E CA 1.023 57.380 56.400 -0.070 0.000 0.818 3 E CB -0.147 29.495 29.700 -0.096 0.000 0.758 3 E HN 0.437 nan 8.360 nan 0.000 0.467 4 Y N -0.614 119.563 120.300 -0.205 0.000 2.462 4 Y HA 0.453 4.630 4.550 -0.622 0.000 0.346 4 Y C -0.417 175.138 175.900 -0.575 0.000 0.976 4 Y CA -1.025 56.836 58.100 -0.398 0.000 1.044 4 Y CB 1.967 40.298 38.460 -0.215 0.000 1.230 4 Y HN -0.344 nan 8.280 nan 0.000 0.455 5 V N 2.553 122.055 119.914 -0.687 0.000 2.686 5 V HA 0.417 4.164 4.120 -0.621 0.000 0.306 5 V C -1.472 174.373 176.094 -0.416 0.000 1.065 5 V CA -0.762 61.170 62.300 -0.614 0.000 0.894 5 V CB 2.123 33.508 31.823 -0.730 0.000 1.004 5 V HN 0.748 nan 8.190 nan 0.000 0.424 6 D N 2.510 122.681 120.400 -0.381 0.000 2.478 6 D HA 0.264 4.532 4.640 -0.621 0.000 0.240 6 D C 0.041 176.207 176.300 -0.223 0.000 1.364 6 D CA -0.428 53.451 54.000 -0.203 0.000 0.987 6 D CB 1.211 41.945 40.800 -0.110 0.000 1.328 6 D HN 0.506 nan 8.370 nan 0.000 0.584 7 W N 2.555 123.859 121.300 0.006 0.000 2.525 7 W HA 0.011 4.300 4.660 -0.617 0.000 0.259 7 W C 2.170 178.701 176.519 0.020 0.000 1.253 7 W CA 0.023 57.378 57.345 0.017 0.000 1.262 7 W CB 0.286 29.771 29.460 0.042 0.000 1.122 7 W HN 0.302 nan 8.180 nan 0.000 0.607 8 R N 0.133 120.747 120.500 0.190 0.000 2.081 8 R HA -0.177 3.790 4.340 -0.621 0.000 0.235 8 R C 2.030 178.368 176.300 0.063 0.000 1.131 8 R CA 1.569 57.736 56.100 0.110 0.000 0.960 8 R CB -0.558 29.748 30.300 0.009 0.000 0.856 8 R HN 0.347 nan 8.270 nan 0.000 0.436 9 Q N 0.440 120.244 119.800 0.006 0.000 2.297 9 Q HA -0.063 3.904 4.340 -0.621 0.000 0.204 9 Q C 1.048 177.049 176.000 0.002 0.000 0.962 9 Q CA 0.832 56.622 55.803 -0.021 0.000 0.879 9 Q CB 0.167 28.862 28.738 -0.072 0.000 0.947 9 Q HN 0.304 nan 8.270 nan 0.000 0.462 10 K N 0.052 120.475 120.400 0.039 0.000 2.437 10 K HA 0.137 4.084 4.320 -0.621 0.000 0.198 10 K C 0.598 177.297 176.600 0.166 0.000 1.024 10 K CA 0.433 56.776 56.287 0.093 0.000 1.148 10 K CB 0.632 33.185 32.500 0.090 0.000 0.860 10 K HN 0.287 nan 8.250 nan 0.000 0.515 11 G N 1.467 110.350 108.800 0.137 0.000 2.198 11 G HA2 -0.316 3.271 3.960 -0.621 0.000 0.260 11 G HA3 -0.316 3.271 3.960 -0.621 0.000 0.260 11 G C 0.517 175.499 174.900 0.137 0.000 1.025 11 G CA 0.357 45.527 45.100 0.117 0.000 0.769 11 G HN 0.439 nan 8.290 nan 0.000 0.507 12 A N -1.129 121.807 122.820 0.194 0.000 2.508 12 A HA 0.700 4.647 4.320 -0.621 0.000 0.257 12 A C 0.548 178.204 177.584 0.119 0.000 1.226 12 A CA 0.743 52.865 52.037 0.142 0.000 0.947 12 A CB 0.874 19.961 19.000 0.145 0.000 1.079 12 A HN 1.010 nan 8.150 nan 0.000 0.531 13 V N 1.534 121.539 119.914 0.151 0.000 2.487 13 V HA 0.446 4.193 4.120 -0.621 0.000 0.298 13 V C 0.542 176.711 176.094 0.126 0.000 1.028 13 V CA -0.202 62.188 62.300 0.151 0.000 0.860 13 V CB 1.535 33.492 31.823 0.223 0.000 0.991 13 V HN 0.503 nan 8.190 nan 0.000 0.427 14 T N 3.350 117.964 114.554 0.100 0.000 2.847 14 T HA 0.543 4.521 4.350 -0.621 0.000 0.279 14 T C -2.534 172.226 174.700 0.100 0.000 0.984 14 T CA -1.893 60.253 62.100 0.076 0.000 0.988 14 T CB 1.165 70.057 68.868 0.040 0.000 1.040 14 T HN 0.427 nan 8.240 nan 0.000 0.528 15 P HA 0.138 nan 4.420 nan 0.000 0.267 15 P C -0.395 176.958 177.300 0.089 0.000 1.201 15 P CA -0.419 62.739 63.100 0.097 0.000 0.775 15 P CB 0.208 31.950 31.700 0.071 0.000 0.854 16 V N 3.881 123.850 119.914 0.092 0.000 2.655 16 V HA 0.023 3.770 4.120 -0.621 0.000 0.300 16 V C 0.853 176.973 176.094 0.044 0.000 1.044 16 V CA 0.606 62.925 62.300 0.032 0.000 1.095 16 V CB -0.050 31.776 31.823 0.005 0.000 0.952 16 V HN 0.481 nan 8.190 nan 0.000 0.485 17 K N 3.232 123.654 120.400 0.037 0.000 2.280 17 K HA 0.470 4.417 4.320 -0.621 0.000 0.234 17 K C -0.559 176.018 176.600 -0.039 0.000 1.028 17 K CA -0.998 55.324 56.287 0.058 0.000 0.882 17 K CB 1.211 33.826 32.500 0.190 0.000 1.194 17 K HN 0.497 nan 8.250 nan 0.000 0.458 18 N N 2.055 120.728 118.700 -0.046 0.000 2.483 18 N HA 0.031 4.398 4.740 -0.621 0.000 0.267 18 N C 0.537 175.917 175.510 -0.216 0.000 0.998 18 N CA -0.084 52.907 53.050 -0.098 0.000 0.918 18 N CB 1.336 39.830 38.487 0.011 0.000 1.215 18 N HN 0.546 nan 8.380 nan 0.000 0.500 19 Q N 2.551 122.048 119.800 -0.504 0.000 2.297 19 Q HA 0.133 4.101 4.340 -0.621 0.000 0.204 19 Q C 0.936 176.956 176.000 0.032 0.000 0.962 19 Q CA 0.740 56.186 55.803 -0.596 0.000 0.879 19 Q CB -0.016 28.228 28.738 -0.823 0.000 0.947 19 Q HN 0.669 nan 8.270 nan 0.000 0.462 20 G N 1.659 110.459 108.800 -0.001 0.000 2.562 20 G HA2 -0.324 3.264 3.960 -0.621 0.000 0.250 20 G HA3 -0.324 3.264 3.960 -0.621 0.000 0.250 20 G C -0.213 174.685 174.900 -0.003 0.000 1.269 20 G CA 0.159 45.277 45.100 0.031 0.000 0.919 20 G HN 0.802 nan 8.290 nan 0.000 0.574 21 S N -1.076 114.627 115.700 0.006 0.000 2.921 21 S HA 0.527 4.624 4.470 -0.621 0.000 0.244 21 S C -0.141 174.479 174.600 0.034 0.000 1.291 21 S CA 0.244 58.438 58.200 -0.010 0.000 1.010 21 S CB 0.430 63.611 63.200 -0.031 0.000 1.255 21 S HN 2.137 nan 8.310 nan 0.000 0.492 22 c N 2.192 120.834 118.600 0.071 0.000 2.947 22 c HA 0.680 4.878 4.570 -0.621 0.000 0.401 22 c C 0.684 174.860 174.090 0.144 0.000 1.019 22 c CA -0.321 56.080 56.329 0.119 0.000 1.230 22 c CB 0.278 42.893 42.510 0.175 0.000 1.644 22 c HN 0.955 nan 8.230 nan 0.000 0.523 23 G N 4.309 113.207 108.800 0.162 0.000 3.003 23 G HA2 0.338 3.926 3.960 -0.621 0.000 0.266 23 G HA3 0.338 3.926 3.960 -0.621 0.000 0.266 23 G C 0.813 175.892 174.900 0.298 0.000 0.755 23 G CA 0.494 45.720 45.100 0.210 0.000 2.061 23 G HN 1.439 nan 8.290 nan 0.000 0.599 24 S N -0.769 115.038 115.700 0.179 0.000 2.575 24 S HA -0.051 4.046 4.470 -0.621 0.000 0.237 24 S C 2.118 176.619 174.600 -0.167 0.000 0.975 24 S CA 0.200 58.369 58.200 -0.051 0.000 0.960 24 S CB -0.720 62.564 63.200 0.140 0.000 0.822 24 S HN 0.832 nan 8.310 nan 0.000 0.472 25 C N 1.243 120.565 119.300 0.036 0.000 2.403 25 C HA -0.049 4.038 4.460 -0.621 0.000 0.282 25 C C 2.595 177.590 174.990 0.009 0.000 1.297 25 C CA 0.443 59.477 59.018 0.027 0.000 1.785 25 C CB -1.974 25.833 27.740 0.112 0.000 1.963 25 C HN 0.878 nan 8.230 nan 0.000 0.507 26 W N 1.958 123.270 121.300 0.020 0.000 2.402 26 W HA 0.153 4.557 4.660 -0.427 0.000 0.286 26 W C 2.157 178.656 176.519 -0.033 0.000 1.221 26 W CA 1.149 58.467 57.345 -0.044 0.000 1.257 26 W CB -1.420 27.968 29.460 -0.121 0.000 1.120 26 W HN 0.469 nan 8.180 nan 0.000 0.551 27 A N 0.737 123.049 122.820 -0.846 0.000 1.898 27 A HA 0.003 3.950 4.320 -0.621 0.000 0.214 27 A C 1.854 179.181 177.584 -0.429 0.000 1.183 27 A CA 1.001 52.565 52.037 -0.788 0.000 0.622 27 A CB -1.326 16.968 19.000 -1.176 0.000 0.824 27 A HN 0.131 nan 8.150 nan 0.000 0.444 28 F N 0.383 120.092 119.950 -0.402 0.000 2.126 28 F HA -0.161 3.988 4.527 -0.631 0.000 0.299 28 F C 2.958 178.643 175.800 -0.191 0.000 1.096 28 F CA 1.586 59.417 58.000 -0.282 0.000 1.255 28 F CB -0.514 38.319 39.000 -0.280 0.000 0.997 28 F HN 0.257 nan 8.300 nan 0.000 0.479 29 S N -0.192 115.517 115.700 0.016 0.000 2.359 29 S HA -0.225 3.872 4.470 -0.621 0.000 0.224 29 S C 2.340 176.938 174.600 -0.003 0.000 1.035 29 S CA 1.303 59.502 58.200 -0.003 0.000 1.018 29 S CB -0.620 62.584 63.200 0.006 0.000 0.876 29 S HN 0.317 nan 8.310 nan 0.000 0.448 30 A N 0.728 123.531 122.820 -0.028 0.000 1.877 30 A HA -0.018 3.930 4.320 -0.621 0.000 0.216 30 A C 2.371 179.923 177.584 -0.052 0.000 1.186 30 A CA 1.819 53.840 52.037 -0.026 0.000 0.620 30 A CB -1.144 17.832 19.000 -0.041 0.000 0.822 30 A HN 0.450 nan 8.150 nan 0.000 0.443 31 V N -0.189 119.664 119.914 -0.102 0.000 2.332 31 V HA -0.256 3.491 4.120 -0.621 0.000 0.248 31 V C 2.607 178.692 176.094 -0.014 0.000 1.055 31 V CA 2.040 64.292 62.300 -0.081 0.000 1.038 31 V CB -0.746 30.978 31.823 -0.164 0.000 0.651 31 V HN 0.389 nan 8.190 nan 0.000 0.450 32 V N 0.872 120.779 119.914 -0.011 0.000 2.324 32 V HA -0.308 3.440 4.120 -0.621 0.000 0.250 32 V C 2.806 178.907 176.094 0.012 0.000 1.060 32 V CA 2.698 65.011 62.300 0.020 0.000 1.042 32 V CB -1.344 30.498 31.823 0.031 0.000 0.650 32 V HN 0.858 nan 8.190 nan 0.000 0.450 33 T N -1.582 112.975 114.554 0.005 0.000 2.867 33 T HA -0.113 3.864 4.350 -0.621 0.000 0.268 33 T C 1.799 176.480 174.700 -0.030 0.000 1.057 33 T CA 1.648 63.742 62.100 -0.009 0.000 1.136 33 T CB -0.463 68.425 68.868 0.034 0.000 0.874 33 T HN 0.403 nan 8.240 nan 0.000 0.466 34 I N 1.268 121.818 120.570 -0.033 0.000 2.202 34 I HA -0.090 3.707 4.170 -0.621 0.000 0.242 34 I C 2.893 179.008 176.117 -0.002 0.000 1.091 34 I CA 1.489 62.743 61.300 -0.076 0.000 1.368 34 I CB -0.358 37.548 38.000 -0.158 0.000 1.058 34 I HN 0.313 nan 8.210 nan 0.000 0.410 35 E N 0.838 121.109 120.200 0.119 0.000 2.085 35 E HA -0.206 3.771 4.350 -0.621 0.000 0.194 35 E C 2.278 178.920 176.600 0.071 0.000 0.994 35 E CA 1.321 57.846 56.400 0.208 0.000 0.801 35 E CB -0.414 29.381 29.700 0.159 0.000 0.743 35 E HN 0.620 nan 8.360 nan 0.000 0.453 36 G N 1.429 110.217 108.800 -0.019 0.000 2.480 36 G HA2 -0.284 3.303 3.960 -0.621 0.000 0.216 36 G HA3 -0.284 3.303 3.960 -0.621 0.000 0.216 36 G C 1.588 176.380 174.900 -0.180 0.000 1.200 36 G CA 0.794 45.807 45.100 -0.146 0.000 0.782 36 G HN 0.181 nan 8.290 nan 0.000 0.554 37 I N 0.795 121.282 120.570 -0.139 0.000 2.394 37 I HA -0.033 3.764 4.170 -0.621 0.000 0.251 37 I C 2.295 178.372 176.117 -0.067 0.000 1.136 37 I CA 0.385 61.611 61.300 -0.125 0.000 1.425 37 I CB -0.077 37.873 38.000 -0.083 0.000 1.079 37 I HN 0.042 nan 8.210 nan 0.000 0.425 38 I N 0.512 121.068 120.570 -0.024 0.000 2.286 38 I HA -0.243 3.554 4.170 -0.621 0.000 0.248 38 I C 2.396 178.537 176.117 0.041 0.000 1.115 38 I CA 1.256 62.570 61.300 0.023 0.000 1.392 38 I CB -1.573 36.489 38.000 0.103 0.000 1.065 38 I HN 0.275 nan 8.210 nan 0.000 0.418 39 K N 1.270 121.690 120.400 0.034 0.000 2.057 39 K HA -0.105 3.842 4.320 -0.621 0.000 0.206 39 K C 2.169 178.780 176.600 0.019 0.000 1.050 39 K CA 1.266 57.576 56.287 0.037 0.000 0.935 39 K CB -0.271 32.251 32.500 0.037 0.000 0.715 39 K HN 0.251 nan 8.250 nan 0.000 0.439 40 I N 0.910 121.458 120.570 -0.036 0.000 2.286 40 I HA -0.276 3.521 4.170 -0.621 0.000 0.248 40 I C 2.504 178.626 176.117 0.009 0.000 1.115 40 I CA 1.122 62.408 61.300 -0.024 0.000 1.392 40 I CB -0.065 37.861 38.000 -0.124 0.000 1.065 40 I HN 0.062 nan 8.210 nan 0.000 0.418 41 R N -0.062 120.437 120.500 -0.001 0.000 2.100 41 R HA 0.009 3.977 4.340 -0.621 0.000 0.220 41 R C 2.116 178.430 176.300 0.024 0.000 1.091 41 R CA 1.829 57.935 56.100 0.011 0.000 0.986 41 R CB -0.685 29.615 30.300 0.000 0.000 0.888 41 R HN 0.452 nan 8.270 nan 0.000 0.444 42 T N -4.164 110.410 114.554 0.033 0.000 3.010 42 T HA 0.239 4.216 4.350 -0.621 0.000 0.257 42 T C 1.302 176.030 174.700 0.047 0.000 1.020 42 T CA 0.620 62.745 62.100 0.042 0.000 0.938 42 T CB 0.879 69.780 68.868 0.055 0.000 1.049 42 T HN 0.338 nan 8.240 nan 0.000 0.522 43 G N 1.746 110.575 108.800 0.048 0.000 2.184 43 G HA2 -0.241 3.346 3.960 -0.621 0.000 0.264 43 G HA3 -0.241 3.346 3.960 -0.621 0.000 0.264 43 G C -0.086 174.845 174.900 0.053 0.000 0.975 43 G CA 0.015 45.146 45.100 0.051 0.000 0.642 43 G HN 0.630 nan 8.290 nan 0.000 0.536 44 N N -0.077 118.660 118.700 0.061 0.000 2.372 44 N HA 0.533 4.901 4.740 -0.621 0.000 0.291 44 N C -0.995 174.557 175.510 0.070 0.000 1.024 44 N CA -0.547 52.539 53.050 0.060 0.000 0.873 44 N CB 2.225 40.751 38.487 0.066 0.000 1.206 44 N HN 0.192 nan 8.380 nan 0.000 0.486 45 L N 2.715 123.966 121.223 0.047 0.000 2.264 45 L HA 0.408 4.375 4.340 -0.621 0.000 0.289 45 L C -0.847 176.018 176.870 -0.008 0.000 1.044 45 L CA -0.070 54.793 54.840 0.040 0.000 0.807 45 L CB 0.191 42.271 42.059 0.036 0.000 1.192 45 L HN 0.497 nan 8.230 nan 0.000 0.425 46 N N 2.505 121.185 118.700 -0.034 0.000 2.284 46 N HA 0.455 4.823 4.740 -0.621 0.000 0.289 46 N C -1.564 173.727 175.510 -0.366 0.000 1.179 46 N CA -0.876 52.043 53.050 -0.217 0.000 0.774 46 N CB 1.585 39.935 38.487 -0.227 0.000 1.548 46 N HN 0.543 nan 8.380 nan 0.000 0.473 47 E N 0.684 120.662 120.200 -0.371 0.000 2.249 47 E HA 0.292 4.269 4.350 -0.621 0.000 0.280 47 E C -1.031 175.312 176.600 -0.428 0.000 1.016 47 E CA -0.276 55.952 56.400 -0.286 0.000 0.830 47 E CB 0.995 30.615 29.700 -0.134 0.000 1.081 47 E HN 0.404 nan 8.360 nan 0.000 0.395 48 Y N 0.069 120.397 120.300 0.046 0.000 2.587 48 Y HA 0.188 4.366 4.550 -0.620 0.000 0.337 48 Y C 0.515 176.381 175.900 -0.057 0.000 1.065 48 Y CA -0.978 57.141 58.100 0.031 0.000 1.126 48 Y CB 1.755 40.203 38.460 -0.020 0.000 1.279 48 Y HN 0.338 nan 8.280 nan 0.000 0.489 49 S N 0.971 116.745 115.700 0.123 0.000 2.430 49 S HA 0.095 4.192 4.470 -0.621 0.000 0.282 49 S C 0.503 174.956 174.600 -0.245 0.000 1.186 49 S CA -0.470 57.693 58.200 -0.063 0.000 1.060 49 S CB 0.163 63.325 63.200 -0.062 0.000 0.966 49 S HN 0.690 nan 8.310 nan 0.000 0.501 50 E N 3.392 123.367 120.200 -0.375 0.000 2.107 50 E HA -0.108 3.869 4.350 -0.621 0.000 0.191 50 E C 1.921 178.285 176.600 -0.392 0.000 0.982 50 E CA 0.903 56.955 56.400 -0.580 0.000 0.809 50 E CB -0.170 28.791 29.700 -1.232 0.000 0.756 50 E HN 0.758 nan 8.360 nan 0.000 0.459 51 Q N 1.111 120.781 119.800 -0.217 0.000 2.135 51 Q HA -0.242 3.725 4.340 -0.621 0.000 0.204 51 Q C 1.959 177.682 176.000 -0.462 0.000 0.981 51 Q CA 2.016 57.721 55.803 -0.164 0.000 0.856 51 Q CB -0.134 28.594 28.738 -0.017 0.000 0.902 51 Q HN 0.422 nan 8.270 nan 0.000 0.425 52 E N -0.692 118.975 120.200 -0.887 0.000 2.077 52 E HA -0.188 3.789 4.350 -0.621 0.000 0.193 52 E C 1.830 178.228 176.600 -0.337 0.000 0.989 52 E CA 1.367 57.172 56.400 -0.990 0.000 0.800 52 E CB -0.172 29.009 29.700 -0.865 0.000 0.746 52 E HN 0.490 nan 8.360 nan 0.000 0.452 53 L N 0.326 121.386 121.223 -0.272 0.000 2.056 53 L HA -0.160 3.807 4.340 -0.621 0.000 0.207 53 L C 2.690 179.541 176.870 -0.033 0.000 1.078 53 L CA 0.466 55.225 54.840 -0.134 0.000 0.749 53 L CB -0.556 41.368 42.059 -0.226 0.000 0.901 53 L HN 0.245 nan 8.230 nan 0.000 0.433 54 L N 0.217 121.340 121.223 -0.167 0.000 2.043 54 L HA -0.255 3.712 4.340 -0.621 0.000 0.212 54 L C 1.973 178.920 176.870 0.129 0.000 1.075 54 L CA 1.959 56.803 54.840 0.006 0.000 0.752 54 L CB -0.554 41.489 42.059 -0.027 0.000 0.891 54 L HN 0.246 nan 8.230 nan 0.000 0.432 55 D N -2.063 118.366 120.400 0.049 0.000 2.305 55 D HA -0.028 4.240 4.640 -0.621 0.000 0.206 55 D C 1.985 178.338 176.300 0.088 0.000 0.974 55 D CA 1.138 55.187 54.000 0.082 0.000 0.871 55 D CB -0.013 40.839 40.800 0.087 0.000 0.947 55 D HN 0.431 nan 8.370 nan 0.000 0.516 56 c N 0.175 118.818 118.600 0.072 0.000 2.935 56 c HA 0.103 4.300 4.570 -0.621 0.000 0.308 56 c C 0.878 175.002 174.090 0.058 0.000 1.263 56 c CA -0.770 55.597 56.329 0.062 0.000 1.738 56 c CB 0.247 42.788 42.510 0.052 0.000 2.237 56 c HN 0.119 nan 8.230 nan 0.000 0.600 57 D N 1.515 121.968 120.400 0.089 0.000 2.359 57 D HA 0.052 4.319 4.640 -0.621 0.000 0.250 57 D C 1.252 177.531 176.300 -0.034 0.000 1.264 57 D CA 0.168 54.192 54.000 0.040 0.000 0.911 57 D CB 0.245 41.097 40.800 0.086 0.000 1.056 57 D HN 0.277 nan 8.370 nan 0.000 0.499 58 R N 3.245 123.726 120.500 -0.033 0.000 2.280 58 R HA 0.023 3.990 4.340 -0.621 0.000 0.207 58 R C 1.496 177.731 176.300 -0.109 0.000 1.043 58 R CA 0.671 56.746 56.100 -0.042 0.000 1.006 58 R CB 0.280 30.579 30.300 -0.002 0.000 0.885 58 R HN 0.376 nan 8.270 nan 0.000 0.467 59 R N -0.746 119.647 120.500 -0.179 0.000 2.210 59 R HA 0.137 4.104 4.340 -0.621 0.000 0.203 59 R C 0.459 176.450 176.300 -0.515 0.000 1.010 59 R CA 0.203 56.163 56.100 -0.234 0.000 1.008 59 R CB 0.368 30.550 30.300 -0.196 0.000 0.923 59 R HN -0.004 nan 8.270 nan 0.000 0.469 60 S N -0.207 115.091 115.700 -0.670 0.000 2.707 60 S HA 0.233 4.330 4.470 -0.621 0.000 0.276 60 S C -0.288 173.839 174.600 -0.788 0.000 1.179 60 S CA -0.502 57.010 58.200 -1.147 0.000 0.992 60 S CB 0.488 62.695 63.200 -1.654 0.000 1.030 60 S HN 0.157 nan 8.310 nan 0.000 0.554 61 Y N 1.008 121.044 120.300 -0.439 0.000 2.751 61 Y HA 0.385 4.620 4.550 -0.525 0.000 0.289 61 Y C 1.506 177.406 175.900 0.001 0.000 1.110 61 Y CA -0.160 57.837 58.100 -0.171 0.000 1.251 61 Y CB -0.603 37.753 38.460 -0.174 0.000 1.178 61 Y HN 0.983 nan 8.280 nan 0.000 0.540 62 G N 0.405 109.340 108.800 0.224 0.000 2.665 62 G HA2 -0.400 3.187 3.960 -0.621 0.000 0.326 62 G HA3 -0.400 3.187 3.960 -0.621 0.000 0.326 62 G C 1.198 176.326 174.900 0.380 0.000 1.231 62 G CA 0.686 45.987 45.100 0.335 0.000 0.992 62 G HN 0.405 nan 8.290 nan 0.000 0.549 63 c N 1.279 120.027 118.600 0.247 0.000 2.576 63 c HA 0.239 4.436 4.570 -0.621 0.000 0.267 63 c C 2.204 176.411 174.090 0.195 0.000 1.364 63 c CA 0.905 57.365 56.329 0.218 0.000 1.723 63 c CB -1.878 40.716 42.510 0.140 0.000 1.778 63 c HN 0.581 nan 8.230 nan 0.000 0.572 64 N N 0.232 119.048 118.700 0.193 0.000 2.280 64 N HA 0.358 4.725 4.740 -0.621 0.000 0.192 64 N C 0.620 176.226 175.510 0.161 0.000 1.109 64 N CA 0.575 53.703 53.050 0.130 0.000 0.855 64 N CB 0.376 38.895 38.487 0.054 0.000 0.974 64 N HN 0.545 nan 8.380 nan 0.000 0.482 65 G N -1.271 107.674 108.800 0.242 0.000 2.423 65 G HA2 0.353 3.940 3.960 -0.621 0.000 0.684 65 G HA3 0.353 3.940 3.960 -0.621 0.000 0.684 65 G C -0.598 174.029 174.900 -0.455 0.000 1.309 65 G CA -0.734 44.438 45.100 0.119 0.000 0.950 65 G HN 0.412 nan 8.290 nan 0.000 0.587 66 G N -1.802 106.313 108.800 -1.142 0.000 2.341 66 G HA2 0.688 4.276 3.960 -0.621 0.000 0.299 66 G HA3 0.688 4.276 3.960 -0.621 0.000 0.299 66 G C -2.117 171.786 174.900 -1.662 0.000 1.274 66 G CA -0.308 43.480 45.100 -2.187 0.000 0.853 66 G HN 1.344 nan 8.290 nan 0.000 0.493 67 Y N 0.076 119.706 120.300 -1.118 0.000 2.326 67 Y HA 0.481 4.021 4.550 -1.683 0.000 0.331 67 Y C -1.781 173.764 175.900 -0.591 0.000 0.962 67 Y CA -2.425 55.173 58.100 -0.836 0.000 1.167 67 Y CB 2.372 39.964 38.460 -1.447 0.000 1.148 67 Y HN 0.271 nan 8.280 nan 0.000 0.463 68 P HA -0.162 nan 4.420 nan 0.000 0.218 68 P C 1.538 178.775 177.300 -0.105 0.000 1.149 68 P CA 1.617 64.741 63.100 0.040 0.000 0.817 68 P CB 0.026 31.796 31.700 0.116 0.000 0.785 69 W N -0.620 120.510 121.300 -0.283 0.000 2.425 69 W HA 0.021 5.084 4.660 0.671 0.000 0.277 69 W C 1.677 178.038 176.519 -0.263 0.000 1.231 69 W CA 0.864 57.892 57.345 -0.529 0.000 1.248 69 W CB -1.762 26.962 29.460 -1.228 0.000 1.117 69 W HN -0.021 nan 8.180 nan 0.000 0.568 70 S N 1.560 116.837 115.700 -0.704 0.000 2.402 70 S HA -0.011 4.086 4.470 -0.621 0.000 0.229 70 S C 2.195 176.700 174.600 -0.158 0.000 1.021 70 S CA 1.728 59.634 58.200 -0.490 0.000 0.974 70 S CB -0.502 62.255 63.200 -0.739 0.000 0.800 70 S HN 0.283 nan 8.310 nan 0.000 0.484 71 A N 1.572 124.336 122.820 -0.094 0.000 1.873 71 A HA 0.121 4.068 4.320 -0.621 0.000 0.215 71 A C 2.192 179.768 177.584 -0.013 0.000 1.186 71 A CA 1.227 53.283 52.037 0.031 0.000 0.616 71 A CB -0.802 18.274 19.000 0.128 0.000 0.823 71 A HN 0.554 nan 8.150 nan 0.000 0.442 72 L N -0.849 120.364 121.223 -0.017 0.000 2.017 72 L HA -0.274 3.693 4.340 -0.621 0.000 0.208 72 L C 2.897 179.746 176.870 -0.034 0.000 1.073 72 L CA 1.746 56.572 54.840 -0.024 0.000 0.745 72 L CB -0.678 41.383 42.059 0.004 0.000 0.894 72 L HN 0.486 nan 8.230 nan 0.000 0.432 73 Q N -0.276 119.522 119.800 -0.003 0.000 2.181 73 Q HA -0.204 3.763 4.340 -0.621 0.000 0.205 73 Q C 2.366 178.335 176.000 -0.051 0.000 0.980 73 Q CA 1.215 57.008 55.803 -0.017 0.000 0.862 73 Q CB -0.097 28.665 28.738 0.040 0.000 0.905 73 Q HN 0.529 nan 8.270 nan 0.000 0.429 74 L N -0.361 120.856 121.223 -0.011 0.000 2.093 74 L HA -0.161 3.806 4.340 -0.621 0.000 0.208 74 L C 2.150 178.995 176.870 -0.042 0.000 1.085 74 L CA 0.721 55.591 54.840 0.049 0.000 0.755 74 L CB -0.170 41.942 42.059 0.088 0.000 0.904 74 L HN 0.133 nan 8.230 nan 0.000 0.435 75 V N -0.375 119.475 119.914 -0.105 0.000 2.548 75 V HA -0.188 3.559 4.120 -0.621 0.000 0.249 75 V C 2.576 178.541 176.094 -0.215 0.000 1.055 75 V CA 1.490 63.675 62.300 -0.193 0.000 1.065 75 V CB -0.415 31.293 31.823 -0.192 0.000 0.681 75 V HN 0.451 nan 8.190 nan 0.000 0.462 76 A N -1.135 121.582 122.820 -0.171 0.000 1.872 76 A HA -0.167 3.780 4.320 -0.621 0.000 0.214 76 A C 2.205 179.645 177.584 -0.241 0.000 1.187 76 A CA 1.201 53.133 52.037 -0.176 0.000 0.614 76 A CB -0.407 18.516 19.000 -0.129 0.000 0.826 76 A HN 0.431 nan 8.150 nan 0.000 0.442 77 Q N -1.488 118.115 119.800 -0.329 0.000 2.079 77 Q HA -0.109 3.858 4.340 -0.621 0.000 0.200 77 Q C 1.520 177.087 176.000 -0.722 0.000 0.974 77 Q CA 1.780 57.228 55.803 -0.592 0.000 0.840 77 Q CB -0.223 27.981 28.738 -0.890 0.000 0.898 77 Q HN 0.828 nan 8.270 nan 0.000 0.430 78 Y N -2.041 118.133 120.300 -0.211 0.000 2.624 78 Y HA 0.457 4.627 4.550 -0.632 0.000 0.260 78 Y C 1.307 176.728 175.900 -0.797 0.000 1.090 78 Y CA 0.463 58.359 58.100 -0.339 0.000 1.347 78 Y CB 0.010 38.321 38.460 -0.247 0.000 1.349 78 Y HN 0.121 nan 8.280 nan 0.000 0.502 79 G N -0.018 108.272 108.800 -0.851 0.000 2.350 79 G HA2 0.298 3.885 3.960 -0.621 0.000 0.282 79 G HA3 0.298 3.885 3.960 -0.621 0.000 0.282 79 G C -2.061 172.309 174.900 -0.884 0.000 1.314 79 G CA -0.341 44.177 45.100 -0.969 0.000 0.915 79 G HN 0.280 nan 8.290 nan 0.000 0.499 80 I N -0.899 119.356 120.570 -0.525 0.000 2.908 80 I HA 0.643 4.440 4.170 -0.621 0.000 0.300 80 I C -0.921 175.158 176.117 -0.063 0.000 1.385 80 I CA -0.995 60.199 61.300 -0.177 0.000 1.004 80 I CB 2.074 39.929 38.000 -0.241 0.000 1.309 80 I HN 0.777 nan 8.210 nan 0.000 0.449 81 H N 3.946 123.125 119.070 0.182 0.000 2.508 81 H HA 0.447 4.628 4.556 -0.624 0.000 0.344 81 H C -1.214 174.245 175.328 0.219 0.000 1.192 81 H CA 0.045 56.185 56.048 0.153 0.000 1.290 81 H CB 0.740 30.639 29.762 0.227 0.000 1.571 81 H HN 0.319 nan 8.280 nan 0.000 0.555 82 Y N 0.583 121.112 120.300 0.383 0.000 2.578 82 Y HA -0.064 4.113 4.550 -0.620 0.000 0.339 82 Y C 2.048 178.029 175.900 0.135 0.000 1.231 82 Y CA 0.178 58.380 58.100 0.169 0.000 1.461 82 Y CB 0.307 38.809 38.460 0.071 0.000 1.323 82 Y HN 0.607 nan 8.280 nan 0.000 0.590 83 R N 1.209 121.841 120.500 0.219 0.000 2.105 83 R HA -0.234 3.733 4.340 -0.621 0.000 0.239 83 R C 1.499 177.879 176.300 0.133 0.000 1.135 83 R CA 1.910 58.085 56.100 0.125 0.000 0.967 83 R CB -0.040 30.280 30.300 0.033 0.000 0.861 83 R HN 0.732 nan 8.270 nan 0.000 0.442 84 N N -0.599 118.165 118.700 0.107 0.000 2.149 84 N HA -0.146 4.222 4.740 -0.621 0.000 0.188 84 N C 1.663 177.237 175.510 0.107 0.000 1.019 84 N CA 2.068 55.161 53.050 0.073 0.000 0.857 84 N CB -0.314 38.179 38.487 0.009 0.000 0.997 84 N HN 0.441 nan 8.380 nan 0.000 0.426 85 T N -3.849 110.811 114.554 0.177 0.000 3.043 85 T HA -0.037 3.940 4.350 -0.621 0.000 0.263 85 T C 0.311 175.082 174.700 0.119 0.000 1.094 85 T CA 0.577 62.758 62.100 0.135 0.000 1.127 85 T CB -0.135 68.842 68.868 0.183 0.000 0.905 85 T HN 0.123 nan 8.240 nan 0.000 0.490 86 Y N 2.837 123.158 120.300 0.036 0.000 2.535 86 Y HA 0.491 4.673 4.550 -0.614 0.000 0.351 86 Y C -3.031 172.880 175.900 0.019 0.000 1.050 86 Y CA -3.908 54.188 58.100 -0.008 0.000 1.168 86 Y CB 1.053 39.501 38.460 -0.020 0.000 1.116 86 Y HN 0.095 nan 8.280 nan 0.000 0.654 87 P HA 0.080 nan 4.420 nan 0.000 0.274 87 P C -0.969 176.445 177.300 0.190 0.000 1.237 87 P CA -0.105 63.099 63.100 0.174 0.000 0.793 87 P CB 0.818 32.584 31.700 0.109 0.000 0.977 88 Y N 1.317 121.643 120.300 0.043 0.000 2.465 88 Y HA 0.052 4.227 4.550 -0.626 0.000 0.331 88 Y C 1.281 177.217 175.900 0.061 0.000 1.102 88 Y CA 0.547 58.669 58.100 0.036 0.000 1.358 88 Y CB 0.427 38.919 38.460 0.054 0.000 1.213 88 Y HN 0.462 nan 8.280 nan 0.000 0.525 89 E N 3.284 123.189 120.200 -0.492 0.000 2.447 89 E HA 0.169 4.146 4.350 -0.621 0.000 0.204 89 E C 1.265 177.543 176.600 -0.537 0.000 0.977 89 E CA 0.451 56.623 56.400 -0.380 0.000 0.950 89 E CB 0.423 30.018 29.700 -0.174 0.000 0.975 89 E HN 1.068 nan 8.360 nan 0.000 0.496 90 G N 1.788 109.963 108.800 -1.041 0.000 2.143 90 G HA2 -0.267 3.320 3.960 -0.621 0.000 0.248 90 G HA3 -0.267 3.320 3.960 -0.621 0.000 0.248 90 G C 0.196 174.980 174.900 -0.194 0.000 0.991 90 G CA 0.477 45.243 45.100 -0.557 0.000 0.689 90 G HN 0.416 nan 8.290 nan 0.000 0.522 91 V N -4.098 115.714 119.914 -0.169 0.000 3.147 91 V HA 0.779 4.526 4.120 -0.621 0.000 0.299 91 V C -0.231 175.857 176.094 -0.009 0.000 1.302 91 V CA -0.711 61.563 62.300 -0.042 0.000 1.015 91 V CB 1.722 33.528 31.823 -0.028 0.000 1.086 91 V HN 0.569 nan 8.190 nan 0.000 0.437 92 Q N 2.377 122.205 119.800 0.046 0.000 2.314 92 Q HA 0.505 4.472 4.340 -0.621 0.000 0.258 92 Q C -0.224 175.818 176.000 0.070 0.000 0.954 92 Q CA -0.381 55.466 55.803 0.074 0.000 0.890 92 Q CB 0.848 29.650 28.738 0.108 0.000 1.210 92 Q HN 0.821 nan 8.270 nan 0.000 0.410 93 R N 2.162 122.709 120.500 0.079 0.000 3.361 93 R HA 0.324 4.291 4.340 -0.621 0.000 0.188 93 R C -0.664 175.738 176.300 0.170 0.000 1.441 93 R CA -0.573 55.595 56.100 0.113 0.000 0.810 93 R CB -0.166 30.172 30.300 0.065 0.000 1.658 93 R HN 0.681 nan 8.270 nan 0.000 0.483 94 Y N -1.148 119.181 120.300 0.049 0.000 2.528 94 Y HA 0.517 4.694 4.550 -0.622 0.000 0.335 94 Y C -0.044 175.904 175.900 0.079 0.000 1.093 94 Y CA -1.760 56.369 58.100 0.049 0.000 1.134 94 Y CB 0.647 39.120 38.460 0.022 0.000 1.253 94 Y HN 0.453 nan 8.280 nan 0.000 0.478 95 c N 3.806 122.445 118.600 0.066 0.000 2.651 95 c HA 0.329 4.526 4.570 -0.621 0.000 0.410 95 c C 0.927 174.930 174.090 -0.146 0.000 1.372 95 c CA -0.237 56.102 56.329 0.017 0.000 1.707 95 c CB -1.249 41.316 42.510 0.092 0.000 2.501 95 c HN 1.013 nan 8.230 nan 0.000 0.598 96 R N 3.446 123.810 120.500 -0.226 0.000 2.577 96 R HA 0.093 4.060 4.340 -0.621 0.000 0.344 96 R C 1.883 178.019 176.300 -0.273 0.000 1.037 96 R CA -0.077 55.782 56.100 -0.403 0.000 1.102 96 R CB 0.284 30.135 30.300 -0.748 0.000 1.313 96 R HN 0.749 nan 8.270 nan 0.000 0.561 97 S N 1.303 116.997 115.700 -0.009 0.000 2.374 97 S HA -0.221 3.876 4.470 -0.621 0.000 0.227 97 S C 1.875 176.395 174.600 -0.133 0.000 1.037 97 S CA 1.144 59.351 58.200 0.010 0.000 1.024 97 S CB -0.163 63.177 63.200 0.233 0.000 0.861 97 S HN 0.348 nan 8.310 nan 0.000 0.456 98 R N 1.836 122.288 120.500 -0.079 0.000 2.103 98 R HA -0.179 3.788 4.340 -0.621 0.000 0.242 98 R C 1.363 177.604 176.300 -0.100 0.000 1.142 98 R CA 1.954 58.009 56.100 -0.075 0.000 0.960 98 R CB -0.383 29.901 30.300 -0.026 0.000 0.858 98 R HN 0.705 nan 8.270 nan 0.000 0.439 99 E N -0.362 119.760 120.200 -0.131 0.000 2.403 99 E HA 0.043 4.020 4.350 -0.621 0.000 0.188 99 E C 0.756 177.245 176.600 -0.185 0.000 1.056 99 E CA -0.048 56.275 56.400 -0.129 0.000 0.892 99 E CB 0.415 30.054 29.700 -0.103 0.000 1.049 99 E HN 0.015 nan 8.360 nan 0.000 0.465 100 K N 0.655 120.904 120.400 -0.253 0.000 2.360 100 K HA 0.226 4.173 4.320 -0.621 0.000 0.196 100 K C 0.863 177.391 176.600 -0.119 0.000 1.049 100 K CA 0.654 56.760 56.287 -0.303 0.000 1.049 100 K CB 1.082 33.157 32.500 -0.709 0.000 0.881 100 K HN 0.279 nan 8.250 nan 0.000 0.542 101 G N 1.853 110.621 108.800 -0.052 0.000 2.627 101 G HA2 -0.188 3.399 3.960 -0.621 0.000 0.214 101 G HA3 -0.188 3.399 3.960 -0.621 0.000 0.214 101 G C -2.712 172.238 174.900 0.082 0.000 1.331 101 G CA -1.065 44.047 45.100 0.019 0.000 0.891 101 G HN -0.040 nan 8.290 nan 0.000 0.539 102 P HA 0.346 nan 4.420 nan 0.000 0.266 102 P C -0.164 177.038 177.300 -0.163 0.000 1.195 102 P CA 0.056 63.119 63.100 -0.061 0.000 0.768 102 P CB 0.062 31.759 31.700 -0.006 0.000 0.838 103 Y N 0.944 121.081 120.300 -0.271 0.000 2.578 103 Y HA 0.134 4.314 4.550 -0.618 0.000 0.339 103 Y C 1.795 177.464 175.900 -0.386 0.000 1.231 103 Y CA 0.391 58.135 58.100 -0.593 0.000 1.461 103 Y CB -0.061 38.169 38.460 -0.384 0.000 1.323 103 Y HN 0.448 nan 8.280 nan 0.000 0.590 104 A N 1.984 124.630 122.820 -0.290 0.000 2.030 104 A HA 0.525 4.472 4.320 -0.621 0.000 0.215 104 A C 0.799 178.252 177.584 -0.217 0.000 1.164 104 A CA 1.054 52.864 52.037 -0.379 0.000 0.697 104 A CB -0.199 18.159 19.000 -1.070 0.000 0.827 104 A HN 0.744 nan 8.150 nan 0.000 0.457 105 A N -1.023 121.650 122.820 -0.246 0.000 2.606 105 A HA 0.677 4.625 4.320 -0.621 0.000 0.293 105 A C -0.780 176.630 177.584 -0.289 0.000 1.082 105 A CA -0.468 51.414 52.037 -0.259 0.000 0.685 105 A CB 1.065 19.809 19.000 -0.426 0.000 1.284 105 A HN 0.248 nan 8.150 nan 0.000 0.408 106 K N 0.443 120.705 120.400 -0.230 0.000 2.523 106 K HA 0.666 4.613 4.320 -0.621 0.000 0.257 106 K C -0.440 176.052 176.600 -0.180 0.000 0.932 106 K CA -0.082 56.069 56.287 -0.226 0.000 0.812 106 K CB 1.957 34.355 32.500 -0.169 0.000 1.326 106 K HN 0.995 nan 8.250 nan 0.000 0.433 107 T N -0.844 113.603 114.554 -0.178 0.000 2.910 107 T HA 0.335 4.312 4.350 -0.621 0.000 0.279 107 T C 0.260 174.895 174.700 -0.109 0.000 0.989 107 T CA -0.598 61.424 62.100 -0.129 0.000 0.968 107 T CB 1.042 69.838 68.868 -0.120 0.000 1.135 107 T HN 0.519 nan 8.240 nan 0.000 0.562 108 D N -0.458 119.894 120.400 -0.080 0.000 2.388 108 D HA 0.319 4.587 4.640 -0.621 0.000 0.208 108 D C 1.001 177.259 176.300 -0.069 0.000 1.035 108 D CA 0.539 54.497 54.000 -0.069 0.000 0.875 108 D CB 0.741 41.513 40.800 -0.046 0.000 0.984 108 D HN 0.847 nan 8.370 nan 0.000 0.508 109 G N -0.357 108.403 108.800 -0.066 0.000 2.427 109 G HA2 0.431 4.018 3.960 -0.621 0.000 0.306 109 G HA3 0.431 4.018 3.960 -0.621 0.000 0.306 109 G C -1.848 173.011 174.900 -0.068 0.000 1.280 109 G CA -0.463 44.598 45.100 -0.066 0.000 0.837 109 G HN -0.054 nan 8.290 nan 0.000 0.482 110 V N -0.458 119.411 119.914 -0.075 0.000 3.007 110 V HA 0.889 4.636 4.120 -0.621 0.000 0.311 110 V C -0.273 175.725 176.094 -0.160 0.000 1.120 110 V CA -0.854 61.391 62.300 -0.092 0.000 0.980 110 V CB 2.167 33.983 31.823 -0.010 0.000 1.033 110 V HN 0.973 nan 8.190 nan 0.000 0.429 111 R N 1.303 121.590 120.500 -0.354 0.000 2.698 111 R HA 0.545 4.512 4.340 -0.621 0.000 0.275 111 R C -1.136 174.869 176.300 -0.492 0.000 1.001 111 R CA -0.489 55.343 56.100 -0.448 0.000 0.896 111 R CB 2.294 32.233 30.300 -0.601 0.000 1.218 111 R HN 0.854 nan 8.270 nan 0.000 0.462 112 Q N 2.589 122.176 119.800 -0.355 0.000 2.245 112 Q HA 0.454 4.422 4.340 -0.621 0.000 0.256 112 Q C -1.007 174.805 176.000 -0.314 0.000 0.942 112 Q CA -0.873 54.577 55.803 -0.589 0.000 0.896 112 Q CB 1.819 30.111 28.738 -0.743 0.000 1.272 112 Q HN 0.437 nan 8.270 nan 0.000 0.442 113 V N 3.260 123.028 119.914 -0.243 0.000 2.732 113 V HA 0.061 3.808 4.120 -0.621 0.000 0.297 113 V C 0.232 176.221 176.094 -0.174 0.000 1.060 113 V CA -0.363 61.897 62.300 -0.066 0.000 1.038 113 V CB 1.272 33.092 31.823 -0.006 0.000 1.003 113 V HN 0.835 nan 8.190 nan 0.000 0.481 114 Q N 4.775 124.504 119.800 -0.118 0.000 2.255 114 Q HA 0.127 4.094 4.340 -0.621 0.000 0.280 114 Q C -2.297 173.604 176.000 -0.166 0.000 1.068 114 Q CA -1.099 54.623 55.803 -0.135 0.000 0.911 114 Q CB 0.851 29.533 28.738 -0.094 0.000 1.157 114 Q HN 0.515 nan 8.270 nan 0.000 0.380 115 P HA 0.059 nan 4.420 nan 0.000 0.276 115 P C -1.312 175.843 177.300 -0.243 0.000 1.252 115 P CA -0.182 62.690 63.100 -0.380 0.000 0.802 115 P CB 0.352 31.660 31.700 -0.652 0.000 1.035 116 Y N -2.039 118.289 120.300 0.046 0.000 3.589 116 Y HA -0.210 3.970 4.550 -0.617 0.000 0.218 116 Y C 0.232 176.122 175.900 -0.016 0.000 1.234 116 Y CA 0.384 58.514 58.100 0.051 0.000 1.576 116 Y CB -2.668 35.758 38.460 -0.056 0.000 1.487 116 Y HN 0.406 nan 8.280 nan 0.000 0.616 117 N N 0.179 118.870 118.700 -0.015 0.000 2.571 117 N HA 0.160 4.527 4.740 -0.621 0.000 0.286 117 N C 0.783 176.061 175.510 -0.388 0.000 1.138 117 N CA 0.104 53.074 53.050 -0.134 0.000 0.859 117 N CB 1.196 39.622 38.487 -0.102 0.000 1.414 117 N HN 0.483 nan 8.380 nan 0.000 0.529 118 E N 2.588 122.501 120.200 -0.479 0.000 2.051 118 E HA -0.114 3.863 4.350 -0.621 0.000 0.192 118 E C 1.511 177.865 176.600 -0.409 0.000 0.991 118 E CA 1.854 57.827 56.400 -0.711 0.000 0.799 118 E CB -0.148 29.336 29.700 -0.360 0.000 0.748 118 E HN 0.757 nan 8.360 nan 0.000 0.449 119 G N 0.686 109.333 108.800 -0.255 0.000 2.446 119 G HA2 -0.302 3.285 3.960 -0.621 0.000 0.217 119 G HA3 -0.302 3.285 3.960 -0.621 0.000 0.217 119 G C 1.684 176.495 174.900 -0.148 0.000 1.168 119 G CA 1.105 46.093 45.100 -0.186 0.000 0.771 119 G HN 0.438 nan 8.290 nan 0.000 0.551 120 A N 0.316 123.047 122.820 -0.148 0.000 1.908 120 A HA 0.015 3.962 4.320 -0.621 0.000 0.218 120 A C 2.375 179.931 177.584 -0.048 0.000 1.181 120 A CA 1.812 53.797 52.037 -0.087 0.000 0.627 120 A CB -0.434 18.506 19.000 -0.100 0.000 0.818 120 A HN 0.486 nan 8.150 nan 0.000 0.445 121 L N -0.393 120.745 121.223 -0.142 0.000 2.056 121 L HA -0.031 3.937 4.340 -0.621 0.000 0.207 121 L C 2.248 179.059 176.870 -0.098 0.000 1.078 121 L CA 1.510 56.281 54.840 -0.115 0.000 0.749 121 L CB -0.423 41.524 42.059 -0.186 0.000 0.901 121 L HN 0.394 nan 8.230 nan 0.000 0.433 122 L N -1.758 119.352 121.223 -0.188 0.000 2.046 122 L HA -0.247 3.720 4.340 -0.621 0.000 0.208 122 L C 2.533 179.329 176.870 -0.123 0.000 1.077 122 L CA 1.563 56.218 54.840 -0.308 0.000 0.747 122 L CB -0.867 40.870 42.059 -0.537 0.000 0.896 122 L HN 0.335 nan 8.230 nan 0.000 0.432 123 Y N 0.830 121.029 120.300 -0.168 0.000 2.165 123 Y HA -0.303 3.873 4.550 -0.623 0.000 0.286 123 Y C 2.749 178.610 175.900 -0.065 0.000 1.155 123 Y CA 1.836 59.880 58.100 -0.092 0.000 1.164 123 Y CB -0.177 38.227 38.460 -0.093 0.000 0.978 123 Y HN 0.111 nan 8.280 nan 0.000 0.513 124 S N 0.375 116.032 115.700 -0.073 0.000 2.355 124 S HA -0.168 3.929 4.470 -0.621 0.000 0.222 124 S C 2.054 176.562 174.600 -0.152 0.000 1.031 124 S CA 1.564 59.621 58.200 -0.238 0.000 0.993 124 S CB -0.584 62.485 63.200 -0.219 0.000 0.859 124 S HN 0.485 nan 8.310 nan 0.000 0.453 125 I N 2.171 122.746 120.570 0.008 0.000 2.248 125 I HA -0.268 3.529 4.170 -0.621 0.000 0.248 125 I C 2.630 178.946 176.117 0.332 0.000 1.107 125 I CA 1.163 62.582 61.300 0.199 0.000 1.373 125 I CB -0.455 37.715 38.000 0.282 0.000 1.055 125 I HN 0.279 nan 8.210 nan 0.000 0.418 126 A N 0.477 123.416 122.820 0.198 0.000 2.070 126 A HA -0.179 3.768 4.320 -0.621 0.000 0.220 126 A C 2.003 179.683 177.584 0.160 0.000 1.159 126 A CA 1.689 53.819 52.037 0.155 0.000 0.656 126 A CB -0.481 18.550 19.000 0.051 0.000 0.800 126 A HN 0.445 nan 8.150 nan 0.000 0.453 127 N N -0.673 118.052 118.700 0.040 0.000 2.402 127 N HA 0.035 4.402 4.740 -0.621 0.000 0.174 127 N C 0.516 176.090 175.510 0.107 0.000 1.027 127 N CA 1.095 54.163 53.050 0.031 0.000 0.891 127 N CB 0.159 38.505 38.487 -0.235 0.000 1.016 127 N HN 0.893 nan 8.380 nan 0.000 0.439 128 Q N -1.261 118.556 119.800 0.029 0.000 2.959 128 Q HA 0.315 4.282 4.340 -0.621 0.000 0.288 128 Q C -3.379 172.438 176.000 -0.306 0.000 0.911 128 Q CA -1.268 54.274 55.803 -0.435 0.000 0.800 128 Q CB 1.119 29.638 28.738 -0.365 0.000 1.645 128 Q HN -0.222 nan 8.270 nan 0.000 0.454 129 P HA 0.171 nan 4.420 nan 0.000 0.268 129 P C -1.002 176.287 177.300 -0.018 0.000 1.205 129 P CA -0.050 62.963 63.100 -0.145 0.000 0.771 129 P CB 0.762 32.360 31.700 -0.169 0.000 0.858 130 V N 1.944 121.904 119.914 0.077 0.000 2.823 130 V HA 0.430 4.178 4.120 -0.621 0.000 0.312 130 V C 0.092 176.273 176.094 0.146 0.000 1.072 130 V CA -0.661 61.719 62.300 0.134 0.000 0.937 130 V CB 2.102 34.005 31.823 0.133 0.000 1.013 130 V HN 0.508 nan 8.190 nan 0.000 0.430 131 S N 3.214 119.022 115.700 0.180 0.000 2.513 131 S HA 0.734 4.831 4.470 -0.621 0.000 0.276 131 S C -0.590 174.124 174.600 0.188 0.000 1.254 131 S CA -0.316 57.983 58.200 0.165 0.000 1.053 131 S CB 0.932 64.240 63.200 0.179 0.000 0.958 131 S HN 1.254 nan 8.310 nan 0.000 0.491 132 V N 2.780 122.777 119.914 0.139 0.000 3.078 132 V HA 0.934 4.681 4.120 -0.621 0.000 0.311 132 V C -0.286 175.862 176.094 0.089 0.000 1.138 132 V CA -0.731 61.651 62.300 0.137 0.000 1.007 132 V CB 1.261 33.167 31.823 0.138 0.000 1.045 132 V HN 0.971 nan 8.190 nan 0.000 0.432 133 V N 1.221 121.196 119.914 0.101 0.000 3.019 133 V HA 1.005 4.752 4.120 -0.621 0.000 0.317 133 V C -0.525 175.593 176.094 0.040 0.000 1.094 133 V CA -0.600 61.737 62.300 0.062 0.000 1.000 133 V CB 1.242 33.134 31.823 0.116 0.000 1.060 133 V HN 1.950 nan 8.190 nan 0.000 0.443 134 L N -1.418 119.801 121.223 -0.007 0.000 2.838 134 L HA 0.651 4.618 4.340 -0.621 0.000 0.266 134 L C -0.613 176.200 176.870 -0.095 0.000 1.040 134 L CA -0.820 53.992 54.840 -0.047 0.000 0.906 134 L CB 1.824 43.828 42.059 -0.091 0.000 1.501 134 L HN 0.869 nan 8.230 nan 0.000 0.407 135 E N 0.420 120.547 120.200 -0.121 0.000 2.105 135 E HA 0.569 4.547 4.350 -0.621 0.000 0.285 135 E C -0.006 176.402 176.600 -0.321 0.000 1.055 135 E CA 0.279 56.608 56.400 -0.119 0.000 0.843 135 E CB 1.379 31.051 29.700 -0.046 0.000 1.067 135 E HN 0.859 nan 8.360 nan 0.000 0.398 136 A N 3.962 126.584 122.820 -0.329 0.000 2.390 136 A HA 0.290 4.237 4.320 -0.621 0.000 0.232 136 A C 1.669 179.264 177.584 0.019 0.000 1.233 136 A CA 0.606 52.342 52.037 -0.502 0.000 0.907 136 A CB 0.324 18.997 19.000 -0.544 0.000 0.967 136 A HN 0.659 nan 8.150 nan 0.000 0.512 137 A N 0.323 123.161 122.820 0.030 0.000 2.019 137 A HA 0.308 4.255 4.320 -0.621 0.000 0.219 137 A C 1.571 179.235 177.584 0.134 0.000 1.164 137 A CA 1.072 53.160 52.037 0.085 0.000 0.644 137 A CB -0.874 18.157 19.000 0.052 0.000 0.805 137 A HN 0.740 nan 8.150 nan 0.000 0.449 138 G N -1.091 107.809 108.800 0.168 0.000 2.483 138 G HA2 0.365 3.952 3.960 -0.621 0.000 0.248 138 G HA3 0.365 3.952 3.960 -0.621 0.000 0.248 138 G C 0.481 175.540 174.900 0.265 0.000 1.248 138 G CA -0.347 44.872 45.100 0.198 0.000 0.838 138 G HN 0.187 nan 8.290 nan 0.000 0.566 139 K N 0.782 121.308 120.400 0.209 0.000 2.152 139 K HA -0.078 3.870 4.320 -0.621 0.000 0.206 139 K C 1.943 178.706 176.600 0.272 0.000 1.048 139 K CA 1.505 57.916 56.287 0.207 0.000 0.933 139 K CB 0.019 32.605 32.500 0.143 0.000 0.721 139 K HN 0.563 nan 8.250 nan 0.000 0.447 140 D N -0.428 120.169 120.400 0.328 0.000 2.097 140 D HA -0.160 4.107 4.640 -0.621 0.000 0.195 140 D C 1.805 178.422 176.300 0.528 0.000 0.989 140 D CA 1.003 55.263 54.000 0.433 0.000 0.827 140 D CB -0.189 40.888 40.800 0.461 0.000 0.966 140 D HN 0.146 nan 8.370 nan 0.000 0.456 141 F N 1.784 121.946 119.950 0.353 0.000 2.146 141 F HA -0.151 4.005 4.527 -0.618 0.000 0.298 141 F C 2.520 178.560 175.800 0.401 0.000 1.096 141 F CA 1.363 59.413 58.000 0.084 0.000 1.275 141 F CB -0.034 39.013 39.000 0.078 0.000 1.008 141 F HN -0.144 nan 8.300 nan 0.000 0.480 142 Q N -0.143 119.991 119.800 0.556 0.000 2.230 142 Q HA -0.087 3.880 4.340 -0.621 0.000 0.202 142 Q C 1.885 178.165 176.000 0.467 0.000 0.963 142 Q CA 1.254 57.397 55.803 0.567 0.000 0.866 142 Q CB -0.073 28.853 28.738 0.313 0.000 0.931 142 Q HN 0.455 nan 8.270 nan 0.000 0.452 143 L N -0.263 121.134 121.223 0.291 0.000 2.592 143 L HA 0.090 4.057 4.340 -0.621 0.000 0.227 143 L C 0.313 177.205 176.870 0.037 0.000 1.127 143 L CA -0.547 54.388 54.840 0.159 0.000 0.884 143 L CB -0.022 42.111 42.059 0.124 0.000 1.065 143 L HN 0.202 nan 8.230 nan 0.000 0.457 144 Y N 1.250 121.457 120.300 -0.155 0.000 2.987 144 Y HA -0.192 3.986 4.550 -0.620 0.000 0.339 144 Y C 1.069 176.629 175.900 -0.566 0.000 1.272 144 Y CA 0.577 58.435 58.100 -0.403 0.000 1.562 144 Y CB 0.302 38.288 38.460 -0.790 0.000 1.253 144 Y HN 0.006 nan 8.280 nan 0.000 0.604 145 R N 2.762 122.617 120.500 -1.074 0.000 2.549 145 R HA 0.393 4.360 4.340 -0.621 0.000 0.399 145 R C -0.623 175.118 176.300 -0.931 0.000 0.964 145 R CA 0.241 55.824 56.100 -0.861 0.000 1.173 145 R CB 0.836 30.890 30.300 -0.411 0.000 1.535 145 R HN 1.041 nan 8.270 nan 0.000 0.551 146 G N -1.399 106.496 108.800 -1.508 0.000 2.334 146 G HA2 0.409 3.996 3.960 -0.621 0.000 0.566 146 G HA3 0.409 3.996 3.960 -0.621 0.000 0.566 146 G C -0.274 174.478 174.900 -0.247 0.000 1.413 146 G CA -0.111 44.539 45.100 -0.749 0.000 0.993 146 G HN 0.638 nan 8.290 nan 0.000 0.642 147 G N -1.167 107.629 108.800 -0.007 0.000 2.655 147 G HA2 0.254 3.841 3.960 -0.621 0.000 0.680 147 G HA3 0.254 3.841 3.960 -0.621 0.000 0.680 147 G C -0.181 174.854 174.900 0.226 0.000 1.302 147 G CA -0.270 44.887 45.100 0.096 0.000 0.872 147 G HN 1.509 nan 8.290 nan 0.000 0.540 148 I N 0.615 121.279 120.570 0.156 0.000 2.396 148 I HA 0.314 4.111 4.170 -0.621 0.000 0.289 148 I C 0.416 176.670 176.117 0.228 0.000 1.056 148 I CA -0.206 61.198 61.300 0.172 0.000 1.365 148 I CB 0.667 38.749 38.000 0.136 0.000 1.407 148 I HN 0.438 nan 8.210 nan 0.000 0.509 149 F N 7.846 127.836 119.950 0.067 0.000 2.420 149 F HA 0.273 4.428 4.527 -0.621 0.000 0.352 149 F C 0.871 176.707 175.800 0.060 0.000 1.108 149 F CA -0.426 57.595 58.000 0.034 0.000 1.162 149 F CB 1.107 39.983 39.000 -0.207 0.000 1.118 149 F HN 0.282 nan 8.300 nan 0.000 0.510 150 V N 3.469 123.136 119.914 -0.411 0.000 3.528 150 V HA 0.701 4.449 4.120 -0.621 0.000 0.294 150 V C 0.731 176.542 176.094 -0.472 0.000 1.404 150 V CA 0.503 62.626 62.300 -0.295 0.000 1.065 150 V CB -0.574 31.159 31.823 -0.151 0.000 0.904 150 V HN 1.335 nan 8.190 nan 0.000 0.435 151 G N 0.763 108.878 108.800 -1.141 0.000 2.416 151 G HA2 -0.043 3.545 3.960 -0.621 0.000 0.203 151 G HA3 -0.043 3.545 3.960 -0.621 0.000 0.203 151 G C -2.979 171.606 174.900 -0.526 0.000 1.227 151 G CA -0.379 44.295 45.100 -0.710 0.000 1.041 151 G HN 0.454 nan 8.290 nan 0.000 0.546 152 P HA 0.530 nan 4.420 nan 0.000 0.269 152 P C 0.187 177.531 177.300 0.072 0.000 1.215 152 P CA 0.591 63.665 63.100 -0.043 0.000 0.780 152 P CB 0.705 32.410 31.700 0.008 0.000 0.898 153 c N -1.005 117.637 118.600 0.070 0.000 3.224 153 c HA 0.783 4.980 4.570 -0.621 0.000 0.348 153 c C 0.274 174.390 174.090 0.044 0.000 1.242 153 c CA -0.452 55.947 56.329 0.115 0.000 1.180 153 c CB 1.147 43.789 42.510 0.220 0.000 1.458 153 c HN 0.702 nan 8.230 nan 0.000 0.485 154 G N 0.195 109.009 108.800 0.022 0.000 2.736 154 G HA2 0.622 4.209 3.960 -0.621 0.000 0.229 154 G HA3 0.622 4.209 3.960 -0.621 0.000 0.229 154 G C 0.177 175.045 174.900 -0.054 0.000 1.380 154 G CA -0.109 44.973 45.100 -0.030 0.000 1.040 154 G HN 1.251 nan 8.290 nan 0.000 0.568 155 N N -1.110 117.518 118.700 -0.120 0.000 2.328 155 N HA 0.144 4.511 4.740 -0.621 0.000 0.247 155 N C -0.425 175.046 175.510 -0.064 0.000 1.165 155 N CA -0.340 52.633 53.050 -0.127 0.000 0.873 155 N CB 0.469 38.743 38.487 -0.354 0.000 1.125 155 N HN 0.165 nan 8.380 nan 0.000 0.513 156 K N 2.097 122.476 120.400 -0.035 0.000 2.222 156 K HA 0.123 4.070 4.320 -0.621 0.000 0.243 156 K C 0.417 177.030 176.600 0.022 0.000 1.160 156 K CA -0.513 55.773 56.287 -0.001 0.000 1.090 156 K CB 0.769 33.270 32.500 0.002 0.000 1.694 156 K HN 0.174 nan 8.250 nan 0.000 0.361 157 V N -0.264 119.675 119.914 0.042 0.000 2.788 157 V HA 0.019 3.766 4.120 -0.621 0.000 0.307 157 V C 0.299 176.436 176.094 0.071 0.000 1.069 157 V CA 0.231 62.562 62.300 0.052 0.000 1.173 157 V CB 0.676 32.548 31.823 0.082 0.000 0.925 157 V HN 0.818 nan 8.190 nan 0.000 0.492 158 D N -0.090 120.356 120.400 0.075 0.000 2.682 158 D HA 0.177 4.444 4.640 -0.621 0.000 0.291 158 D C -0.255 176.149 176.300 0.174 0.000 1.585 158 D CA 0.119 54.184 54.000 0.107 0.000 0.845 158 D CB -0.785 40.063 40.800 0.080 0.000 1.323 158 D HN 0.894 nan 8.370 nan 0.000 0.438 159 H N 0.530 119.598 119.070 -0.003 0.000 3.042 159 H HA 0.742 4.927 4.556 -0.619 0.000 0.345 159 H C -1.646 173.667 175.328 -0.025 0.000 1.052 159 H CA -0.482 55.552 56.048 -0.024 0.000 1.311 159 H CB 1.751 31.438 29.762 -0.127 0.000 1.810 159 H HN 0.173 nan 8.280 nan 0.000 0.505 160 A N 4.333 126.962 122.820 -0.318 0.000 2.292 160 A HA 0.737 4.684 4.320 -0.621 0.000 0.319 160 A C -0.428 176.886 177.584 -0.451 0.000 1.206 160 A CA 0.189 52.082 52.037 -0.239 0.000 0.835 160 A CB 0.230 19.224 19.000 -0.010 0.000 1.164 160 A HN 0.874 nan 8.150 nan 0.000 0.505 161 V N -1.627 118.121 119.914 -0.278 0.000 3.069 161 V HA 1.013 4.760 4.120 -0.621 0.000 0.312 161 V C -0.167 175.890 176.094 -0.063 0.000 1.369 161 V CA -0.504 61.653 62.300 -0.239 0.000 1.047 161 V CB 1.126 32.790 31.823 -0.264 0.000 1.098 161 V HN 1.909 nan 8.190 nan 0.000 0.473 162 A N -0.114 122.698 122.820 -0.013 0.000 2.393 162 A HA 0.986 4.933 4.320 -0.621 0.000 0.306 162 A C -0.218 177.437 177.584 0.119 0.000 1.050 162 A CA -0.293 51.779 52.037 0.059 0.000 0.724 162 A CB 1.438 20.471 19.000 0.054 0.000 1.248 162 A HN 2.341 nan 8.150 nan 0.000 0.424 163 A N 1.338 124.250 122.820 0.153 0.000 2.276 163 A HA 0.543 4.490 4.320 -0.621 0.000 0.300 163 A C 0.628 178.363 177.584 0.252 0.000 1.235 163 A CA 0.184 52.347 52.037 0.211 0.000 0.867 163 A CB 0.117 19.243 19.000 0.210 0.000 1.137 163 A HN 1.980 nan 8.150 nan 0.000 0.527 164 V N 0.449 120.551 119.914 0.315 0.000 3.380 164 V HA 0.682 4.429 4.120 -0.621 0.000 0.307 164 V C 0.494 176.845 176.094 0.428 0.000 1.434 164 V CA 0.541 63.080 62.300 0.399 0.000 1.075 164 V CB -0.602 31.450 31.823 0.382 0.000 0.954 164 V HN 1.663 nan 8.190 nan 0.000 0.444 165 G N 0.052 109.053 108.800 0.334 0.000 2.317 165 G HA2 0.535 4.122 3.960 -0.621 0.000 0.293 165 G HA3 0.535 4.122 3.960 -0.621 0.000 0.293 165 G C -1.557 173.484 174.900 0.235 0.000 1.287 165 G CA -0.014 45.197 45.100 0.185 0.000 0.850 165 G HN 1.218 nan 8.290 nan 0.000 0.515 166 Y N -2.581 117.731 120.300 0.018 0.000 2.750 166 Y HA 0.858 5.035 4.550 -0.623 0.000 0.335 166 Y C 0.118 175.748 175.900 -0.450 0.000 1.252 166 Y CA -0.642 57.345 58.100 -0.189 0.000 1.064 166 Y CB 0.921 39.282 38.460 -0.165 0.000 1.321 166 Y HN 1.605 nan 8.280 nan 0.000 0.451 167 G N -0.598 107.699 108.800 -0.840 0.000 2.870 167 G HA2 0.538 4.125 3.960 -0.621 0.000 0.299 167 G HA3 0.538 4.125 3.960 -0.621 0.000 0.299 167 G C -2.778 171.768 174.900 -0.591 0.000 1.324 167 G CA -1.810 42.776 45.100 -0.856 0.000 0.808 167 G HN 0.359 nan 8.290 nan 0.000 0.535 168 P HA -0.048 nan 4.420 nan 0.000 0.218 168 P C 0.946 178.178 177.300 -0.114 0.000 1.148 168 P CA 1.206 64.154 63.100 -0.252 0.000 0.822 168 P CB 0.314 31.906 31.700 -0.180 0.000 0.784 169 N N -2.857 115.815 118.700 -0.046 0.000 2.170 169 N HA 0.110 4.477 4.740 -0.621 0.000 0.222 169 N C -0.314 175.315 175.510 0.198 0.000 1.218 169 N CA 0.021 53.129 53.050 0.097 0.000 0.889 169 N CB 1.005 39.597 38.487 0.176 0.000 1.083 169 N HN 0.269 nan 8.380 nan 0.000 0.520 170 Y N -1.780 118.589 120.300 0.115 0.000 2.670 170 Y HA 0.649 4.825 4.550 -0.623 0.000 0.334 170 Y C -1.324 174.694 175.900 0.195 0.000 1.185 170 Y CA -1.193 56.996 58.100 0.149 0.000 1.053 170 Y CB 0.952 39.501 38.460 0.147 0.000 1.298 170 Y HN -0.305 nan 8.280 nan 0.000 0.459 171 I N 2.461 123.259 120.570 0.379 0.000 2.509 171 I HA 0.338 4.135 4.170 -0.621 0.000 0.293 171 I C -1.373 175.033 176.117 0.482 0.000 1.020 171 I CA -1.074 60.436 61.300 0.349 0.000 1.088 171 I CB 2.104 40.277 38.000 0.289 0.000 1.267 171 I HN 0.585 nan 8.210 nan 0.000 0.430 172 L N 7.560 129.059 121.223 0.459 0.000 2.257 172 L HA 0.527 4.494 4.340 -0.621 0.000 0.290 172 L C -0.933 176.154 176.870 0.362 0.000 1.044 172 L CA 0.126 55.217 54.840 0.419 0.000 0.810 172 L CB 0.750 43.043 42.059 0.390 0.000 1.193 172 L HN 0.366 nan 8.230 nan 0.000 0.425 173 I N 4.990 125.774 120.570 0.357 0.000 2.465 173 I HA 0.395 4.192 4.170 -0.621 0.000 0.291 173 I C -0.388 175.887 176.117 0.264 0.000 1.014 173 I CA -0.375 61.094 61.300 0.283 0.000 1.093 173 I CB 1.750 39.880 38.000 0.216 0.000 1.267 173 I HN 0.512 nan 8.210 nan 0.000 0.431 174 K N 5.171 125.642 120.400 0.118 0.000 2.234 174 K HA 0.364 4.311 4.320 -0.621 0.000 0.277 174 K C -0.508 175.974 176.600 -0.197 0.000 1.038 174 K CA -0.470 55.694 56.287 -0.205 0.000 0.888 174 K CB 0.636 33.063 32.500 -0.121 0.000 1.091 174 K HN 0.540 nan 8.250 nan 0.000 0.467 175 N N 0.783 119.322 118.700 -0.268 0.000 2.478 175 N HA 0.183 4.550 4.740 -0.621 0.000 0.275 175 N C -0.460 174.848 175.510 -0.337 0.000 1.221 175 N CA -0.460 52.374 53.050 -0.361 0.000 0.979 175 N CB 1.391 39.529 38.487 -0.581 0.000 1.202 175 N HN 0.550 nan 8.380 nan 0.000 0.564 176 S N -0.575 114.875 115.700 -0.416 0.000 2.711 176 S HA 0.248 4.345 4.470 -0.621 0.000 0.247 176 S C -0.314 174.188 174.600 -0.162 0.000 1.079 176 S CA -0.634 57.371 58.200 -0.326 0.000 1.050 176 S CB -0.450 62.456 63.200 -0.491 0.000 0.885 176 S HN 0.526 nan 8.310 nan 0.000 0.498 177 W N 2.546 123.669 121.300 -0.296 0.000 3.194 177 W HA 0.602 4.887 4.660 -0.625 0.000 0.408 177 W C 1.203 177.650 176.519 -0.119 0.000 1.072 177 W CA -0.476 56.705 57.345 -0.273 0.000 1.953 177 W CB -0.647 28.535 29.460 -0.463 0.000 1.091 177 W HN 0.685 nan 8.180 nan 0.000 0.699 178 G N 0.564 109.425 108.800 0.101 0.000 2.796 178 G HA2 -0.288 3.299 3.960 -0.621 0.000 0.571 178 G HA3 -0.288 3.299 3.960 -0.621 0.000 0.571 178 G C 0.830 175.823 174.900 0.155 0.000 1.370 178 G CA 0.061 45.222 45.100 0.102 0.000 0.856 178 G HN 0.162 nan 8.290 nan 0.000 0.538 179 T N -2.428 112.204 114.554 0.130 0.000 3.088 179 T HA 0.303 4.280 4.350 -0.621 0.000 0.259 179 T C 2.278 177.065 174.700 0.145 0.000 1.122 179 T CA 1.505 63.690 62.100 0.142 0.000 1.095 179 T CB 0.239 69.172 68.868 0.109 0.000 0.930 179 T HN 1.835 nan 8.240 nan 0.000 0.508 180 G N -0.007 108.881 108.800 0.147 0.000 2.848 180 G HA2 0.162 3.749 3.960 -0.621 0.000 0.208 180 G HA3 0.162 3.749 3.960 -0.621 0.000 0.208 180 G C -0.049 174.959 174.900 0.181 0.000 1.152 180 G CA -0.633 44.541 45.100 0.123 0.000 0.789 180 G HN 0.638 nan 8.290 nan 0.000 0.531 181 W N 0.702 122.033 121.300 0.053 0.000 2.496 181 W HA 0.508 4.799 4.660 -0.614 0.000 0.327 181 W C 0.996 177.539 176.519 0.041 0.000 1.086 181 W CA 0.383 57.770 57.345 0.070 0.000 1.222 181 W CB 1.201 30.774 29.460 0.188 0.000 1.304 181 W HN 0.471 nan 8.180 nan 0.000 0.547 182 G N 3.308 111.592 108.800 -0.859 0.000 2.594 182 G HA2 -0.343 3.244 3.960 -0.621 0.000 0.297 182 G HA3 -0.343 3.244 3.960 -0.621 0.000 0.297 182 G C -0.295 174.375 174.900 -0.384 0.000 1.273 182 G CA 0.273 44.806 45.100 -0.945 0.000 0.974 182 G HN 0.699 nan 8.290 nan 0.000 0.552 183 E N 2.171 122.287 120.200 -0.140 0.000 1.856 183 E HA 0.253 4.230 4.350 -0.621 0.000 0.263 183 E C 0.267 176.955 176.600 0.147 0.000 1.137 183 E CA -0.077 56.317 56.400 -0.011 0.000 1.007 183 E CB -0.217 29.507 29.700 0.040 0.000 1.117 183 E HN 0.452 nan 8.360 nan 0.000 0.438 184 N N 2.205 120.966 118.700 0.102 0.000 2.710 184 N HA -0.247 4.120 4.740 -0.621 0.000 0.249 184 N C 0.744 176.410 175.510 0.261 0.000 1.059 184 N CA 1.347 54.497 53.050 0.167 0.000 0.720 184 N CB -1.201 37.378 38.487 0.153 0.000 0.983 184 N HN 0.903 nan 8.380 nan 0.000 0.544 185 G N -2.873 106.081 108.800 0.257 0.000 2.195 185 G HA2 -0.320 3.268 3.960 -0.621 0.000 0.224 185 G HA3 -0.320 3.268 3.960 -0.621 0.000 0.224 185 G C -0.157 174.824 174.900 0.134 0.000 0.990 185 G CA 0.258 45.501 45.100 0.238 0.000 0.639 185 G HN 0.423 nan 8.290 nan 0.000 0.514 186 Y N -0.233 120.220 120.300 0.255 0.000 2.534 186 Y HA 0.806 4.984 4.550 -0.619 0.000 0.329 186 Y C 0.503 176.547 175.900 0.241 0.000 1.154 186 Y CA -0.760 57.484 58.100 0.239 0.000 1.192 186 Y CB 1.678 40.226 38.460 0.147 0.000 1.275 186 Y HN 0.258 nan 8.280 nan 0.000 0.491 187 I N 1.424 122.217 120.570 0.371 0.000 2.619 187 I HA 0.491 4.289 4.170 -0.621 0.000 0.292 187 I C -1.301 174.903 176.117 0.144 0.000 1.100 187 I CA -0.973 60.414 61.300 0.145 0.000 1.043 187 I CB 1.483 39.347 38.000 -0.227 0.000 1.239 187 I HN 0.608 nan 8.210 nan 0.000 0.420 188 R N 7.955 128.511 120.500 0.094 0.000 2.198 188 R HA 0.561 4.528 4.340 -0.621 0.000 0.339 188 R C -0.831 175.570 176.300 0.168 0.000 1.020 188 R CA -0.517 55.653 56.100 0.116 0.000 0.864 188 R CB 0.972 31.185 30.300 -0.145 0.000 1.105 188 R HN 0.507 nan 8.270 nan 0.000 0.463 189 I N 2.973 123.697 120.570 0.256 0.000 2.385 189 I HA 0.166 3.963 4.170 -0.621 0.000 0.294 189 I C 0.466 176.753 176.117 0.283 0.000 0.988 189 I CA -1.006 60.457 61.300 0.272 0.000 1.265 189 I CB 1.547 39.703 38.000 0.260 0.000 1.388 189 I HN 0.361 nan 8.210 nan 0.000 0.480 190 K N 7.057 127.595 120.400 0.229 0.000 2.448 190 K HA 0.102 4.050 4.320 -0.621 0.000 0.278 190 K C -0.141 176.556 176.600 0.162 0.000 1.009 190 K CA 0.174 56.572 56.287 0.185 0.000 0.995 190 K CB 0.624 33.193 32.500 0.114 0.000 0.917 190 K HN 0.737 nan 8.250 nan 0.000 0.481 191 R N 1.723 122.317 120.500 0.157 0.000 2.905 191 R HA 0.641 4.608 4.340 -0.621 0.000 0.260 191 R C 0.104 176.471 176.300 0.112 0.000 1.086 191 R CA -0.567 55.630 56.100 0.161 0.000 0.978 191 R CB 0.969 31.362 30.300 0.155 0.000 1.215 191 R HN 0.675 nan 8.270 nan 0.000 0.480 192 G N -0.106 108.763 108.800 0.115 0.000 2.148 192 G HA2 -0.347 3.240 3.960 -0.621 0.000 0.254 192 G HA3 -0.347 3.240 3.960 -0.621 0.000 0.254 192 G C 0.682 175.620 174.900 0.065 0.000 0.981 192 G CA 0.762 45.904 45.100 0.069 0.000 0.670 192 G HN 0.917 nan 8.290 nan 0.000 0.528 193 T N -2.401 112.200 114.554 0.079 0.000 3.085 193 T HA 0.391 4.368 4.350 -0.621 0.000 0.263 193 T C 2.489 177.222 174.700 0.056 0.000 1.127 193 T CA 1.613 63.747 62.100 0.058 0.000 1.103 193 T CB 0.121 69.019 68.868 0.051 0.000 0.921 193 T HN 2.198 nan 8.240 nan 0.000 0.510 194 G N 1.712 110.556 108.800 0.073 0.000 2.179 194 G HA2 -0.287 3.300 3.960 -0.621 0.000 0.260 194 G HA3 -0.287 3.300 3.960 -0.621 0.000 0.260 194 G C -0.033 174.905 174.900 0.064 0.000 0.977 194 G CA 0.023 45.159 45.100 0.060 0.000 0.641 194 G HN 0.906 nan 8.290 nan 0.000 0.533 195 N N 0.839 119.587 118.700 0.081 0.000 2.408 195 N HA 0.445 4.812 4.740 -0.621 0.000 0.257 195 N C 1.606 177.180 175.510 0.106 0.000 1.064 195 N CA 0.613 53.712 53.050 0.081 0.000 0.952 195 N CB 1.148 39.687 38.487 0.087 0.000 1.093 195 N HN 0.367 nan 8.380 nan 0.000 0.490 196 S N 3.126 118.841 115.700 0.025 0.000 2.442 196 S HA -0.156 3.941 4.470 -0.621 0.000 0.236 196 S C 1.328 175.972 174.600 0.072 0.000 1.007 196 S CA 0.661 58.876 58.200 0.025 0.000 0.965 196 S CB -0.650 62.462 63.200 -0.147 0.000 0.773 196 S HN 0.638 nan 8.310 nan 0.000 0.504 197 Y N 2.866 123.198 120.300 0.052 0.000 2.352 197 Y HA 0.266 4.441 4.550 -0.625 0.000 0.292 197 Y C 1.810 177.695 175.900 -0.025 0.000 1.136 197 Y CA 0.188 58.340 58.100 0.087 0.000 1.227 197 Y CB -0.937 37.518 38.460 -0.009 0.000 0.991 197 Y HN 0.555 nan 8.280 nan 0.000 0.545 198 G N -0.284 108.449 108.800 -0.112 0.000 2.733 198 G HA2 -0.180 3.407 3.960 -0.621 0.000 0.686 198 G HA3 -0.180 3.407 3.960 -0.621 0.000 0.686 198 G C -0.781 173.954 174.900 -0.274 0.000 1.373 198 G CA -0.712 43.924 45.100 -0.773 0.000 0.838 198 G HN 0.057 nan 8.290 nan 0.000 0.588 199 V N 1.610 121.392 119.914 -0.220 0.000 2.599 199 V HA 0.263 4.010 4.120 -0.621 0.000 0.300 199 V C 1.925 178.017 176.094 -0.004 0.000 1.034 199 V CA 0.883 63.157 62.300 -0.044 0.000 1.115 199 V CB 0.354 32.191 31.823 0.024 0.000 0.934 199 V HN 2.093 nan 8.190 nan 0.000 0.485 200 c N 3.346 121.969 118.600 0.039 0.000 4.358 200 c HA -0.175 4.022 4.570 -0.621 0.000 0.287 200 c C 1.628 175.723 174.090 0.009 0.000 1.414 200 c CA 0.547 56.904 56.329 0.046 0.000 1.949 200 c CB -2.448 40.123 42.510 0.102 0.000 1.274 200 c HN 2.049 nan 8.230 nan 0.000 0.793 201 G N -0.740 108.067 108.800 0.011 0.000 2.160 201 G HA2 -0.251 3.336 3.960 -0.621 0.000 0.251 201 G HA3 -0.251 3.336 3.960 -0.621 0.000 0.251 201 G C 0.447 175.390 174.900 0.071 0.000 1.008 201 G CA 0.496 45.645 45.100 0.081 0.000 0.724 201 G HN 1.214 nan 8.290 nan 0.000 0.514 202 L N -0.715 120.480 121.223 -0.047 0.000 2.261 202 L HA 0.076 4.043 4.340 -0.621 0.000 0.216 202 L C 1.884 178.848 176.870 0.156 0.000 1.114 202 L CA 1.727 56.564 54.840 -0.006 0.000 0.777 202 L CB -0.399 41.615 42.059 -0.076 0.000 0.910 202 L HN 0.387 nan 8.230 nan 0.000 0.440 203 Y N -1.501 118.889 120.300 0.149 0.000 2.625 203 Y HA 0.250 4.425 4.550 -0.625 0.000 0.285 203 Y C 2.141 178.020 175.900 -0.035 0.000 1.168 203 Y CA -0.175 57.974 58.100 0.080 0.000 1.250 203 Y CB -1.371 37.157 38.460 0.114 0.000 1.130 203 Y HN 0.033 nan 8.280 nan 0.000 0.526 204 T N -1.245 113.394 114.554 0.142 0.000 2.809 204 T HA -0.044 3.933 4.350 -0.621 0.000 0.260 204 T C 0.652 175.282 174.700 -0.116 0.000 1.039 204 T CA 1.338 63.432 62.100 -0.009 0.000 1.141 204 T CB -0.031 68.957 68.868 0.200 0.000 0.869 204 T HN 0.142 nan 8.240 nan 0.000 0.437 205 S N 1.105 116.816 115.700 0.018 0.000 2.511 205 S HA 0.501 4.599 4.470 -0.621 0.000 0.233 205 S C -1.272 173.402 174.600 0.123 0.000 1.104 205 S CA -0.635 57.602 58.200 0.062 0.000 1.129 205 S CB 0.653 63.994 63.200 0.235 0.000 1.159 205 S HN 0.165 nan 8.310 nan 0.000 0.451 206 S N 3.798 119.452 115.700 -0.076 0.000 2.502 206 S HA 0.811 4.909 4.470 -0.621 0.000 0.304 206 S C -1.248 173.258 174.600 -0.157 0.000 1.097 206 S CA -0.441 57.774 58.200 0.025 0.000 1.045 206 S CB 0.825 64.047 63.200 0.037 0.000 1.019 206 S HN 0.581 nan 8.310 nan 0.000 0.481 207 F N 1.820 121.843 119.950 0.121 0.000 2.599 207 F HA 0.655 4.867 4.527 -0.525 0.000 0.311 207 F C -0.680 175.196 175.800 0.127 0.000 1.076 207 F CA -0.904 57.132 58.000 0.061 0.000 0.937 207 F CB 1.706 40.748 39.000 0.071 0.000 1.282 207 F HN 0.674 nan 8.300 nan 0.000 0.460 208 Y N 0.289 120.706 120.300 0.194 0.000 2.534 208 Y HA 0.788 4.968 4.550 -0.615 0.000 0.345 208 Y C -3.364 172.580 175.900 0.072 0.000 1.031 208 Y CA -3.248 54.910 58.100 0.096 0.000 1.022 208 Y CB 1.281 39.762 38.460 0.036 0.000 1.292 208 Y HN 0.226 nan 8.280 nan 0.000 0.459 209 P HA 0.322 nan 4.420 nan 0.000 0.281 209 P C -1.020 176.336 177.300 0.094 0.000 1.249 209 P CA -0.403 62.722 63.100 0.042 0.000 0.810 209 P CB 2.491 34.196 31.700 0.008 0.000 1.008 210 V N 3.007 122.936 119.914 0.025 0.000 2.459 210 V HA 0.482 4.229 4.120 -0.621 0.000 0.295 210 V C 0.247 176.340 176.094 -0.001 0.000 1.029 210 V CA -0.350 61.978 62.300 0.045 0.000 0.874 210 V CB 1.425 33.264 31.823 0.025 0.000 0.985 210 V HN 0.564 nan 8.190 nan 0.000 0.438 211 K N 3.819 124.220 120.400 0.002 0.000 2.535 211 K HA 0.491 4.438 4.320 -0.621 0.000 0.250 211 K C -0.605 175.990 176.600 -0.007 0.000 0.948 211 K CA -0.536 55.740 56.287 -0.019 0.000 0.796 211 K CB 1.898 34.375 32.500 -0.038 0.000 1.216 211 K HN 0.830 nan 8.250 nan 0.000 0.432 212 N N 0.000 118.694 118.700 -0.010 0.000 1.763 212 N HA 0.000 4.367 4.740 -0.621 0.000 0.220 212 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 212 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667