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 3bjq_1_B DATA FIRST_RESID 8 DATA SEQUENCE QARVVDPILS THARGYRQST LIGKKLFPVA PVAQYGGKIL TFGKEAFRLY DATA SEQUENCE NTKRXXXXNT KRIDFGYEGD PYSIVPSALE AKVPRELXRD ASQVPGIDLG DATA SEQUENCE ARSVNTVLRI XALAHEHECA QIALDPAKYN ADHKVKLVGS ARWTSPDSDP DATA SEQUENCE TKDVETAKEA IADSIGXEPN RLXLSRKALS ACKYHPKLIE RVKYTRAESI DATA SEQUENCE TIDXLKALWE VEEIVVGTAR VATGANDSFG DVWGPDVWLG YVSDNPDPSV DATA SEQUENCE EEPSFGYTYQ IEGHPLVEVP YWDNNAKSWI YGVSDDNTPA LSGXLAGYLI DATA SEQUENCE EDAGLPA 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.017 176.000 0.028 0.000 1.003 8 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 8 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 9 A N 2.197 125.038 122.820 0.035 0.000 2.332 9 A HA 0.743 5.063 4.320 0.000 0.000 0.258 9 A C -0.144 177.464 177.584 0.040 0.000 1.087 9 A CA -0.253 51.812 52.037 0.047 0.000 0.802 9 A CB 0.461 19.491 19.000 0.049 0.000 1.042 9 A HN 0.446 nan 8.150 nan 0.000 0.489 10 R N 0.313 120.841 120.500 0.047 0.000 2.720 10 R HA 0.478 4.818 4.340 0.000 0.000 0.272 10 R C -0.914 175.416 176.300 0.049 0.000 0.991 10 R CA -1.060 55.067 56.100 0.046 0.000 1.010 10 R CB 0.854 31.186 30.300 0.053 0.000 1.141 10 R HN 0.399 nan 8.270 nan 0.000 0.494 11 V N 2.480 122.425 119.914 0.052 0.000 2.446 11 V HA 0.078 4.198 4.120 0.000 0.000 0.276 11 V C 0.534 176.665 176.094 0.061 0.000 1.030 11 V CA -0.371 61.961 62.300 0.053 0.000 1.033 11 V CB 0.850 32.705 31.823 0.053 0.000 0.993 11 V HN 0.335 nan 8.190 nan 0.000 0.477 12 V N 4.276 124.222 119.914 0.053 0.000 2.607 12 V HA 0.222 4.342 4.120 0.000 0.000 0.289 12 V C 0.333 176.461 176.094 0.058 0.000 1.053 12 V CA -0.466 61.866 62.300 0.053 0.000 0.996 12 V CB 1.716 33.564 31.823 0.041 0.000 0.995 12 V HN 0.898 nan 8.190 nan 0.000 0.476 13 D N 6.580 127.021 120.400 0.069 0.000 2.380 13 D HA 0.244 4.884 4.640 0.000 0.000 0.230 13 D C -1.501 174.830 176.300 0.051 0.000 1.154 13 D CA -2.033 52.009 54.000 0.070 0.000 0.859 13 D CB 2.020 42.886 40.800 0.110 0.000 1.045 13 D HN 0.227 nan 8.370 nan 0.000 0.495 14 P HA -0.061 nan 4.420 nan 0.000 0.219 14 P C 1.828 179.150 177.300 0.037 0.000 1.150 14 P CA 0.566 63.688 63.100 0.036 0.000 0.814 14 P CB 0.688 32.406 31.700 0.031 0.000 0.787 15 I N -0.782 119.808 120.570 0.034 0.000 2.233 15 I HA -0.166 4.004 4.170 0.000 0.000 0.243 15 I C 2.537 178.681 176.117 0.045 0.000 1.093 15 I CA 1.128 62.448 61.300 0.034 0.000 1.380 15 I CB -0.485 37.526 38.000 0.018 0.000 1.067 15 I HN -0.158 nan 8.210 nan 0.000 0.413 16 L N -0.286 120.953 121.223 0.026 0.000 2.156 16 L HA -0.129 4.212 4.340 0.000 0.000 0.208 16 L C 2.616 179.521 176.870 0.058 0.000 1.095 16 L CA 0.830 55.676 54.840 0.010 0.000 0.770 16 L CB -0.373 41.648 42.059 -0.064 0.000 0.914 16 L HN 0.182 nan 8.230 nan 0.000 0.439 17 S N -0.709 115.019 115.700 0.048 0.000 2.355 17 S HA -0.167 4.303 4.470 0.000 0.000 0.222 17 S C 1.999 176.630 174.600 0.052 0.000 1.031 17 S CA 1.810 60.035 58.200 0.040 0.000 0.993 17 S CB -0.261 62.956 63.200 0.029 0.000 0.859 17 S HN 0.419 nan 8.310 nan 0.000 0.453 18 T N 0.721 115.309 114.554 0.057 0.000 2.720 18 T HA -0.178 4.173 4.350 0.000 0.000 0.268 18 T C 1.694 176.432 174.700 0.063 0.000 1.037 18 T CA 1.870 64.001 62.100 0.052 0.000 1.144 18 T CB -0.498 68.399 68.868 0.048 0.000 0.864 18 T HN 0.620 nan 8.240 nan 0.000 0.444 19 H N 1.292 120.367 119.070 0.008 0.000 2.352 19 H HA 0.009 4.566 4.556 0.000 0.000 0.299 19 H C 2.224 177.576 175.328 0.040 0.000 1.097 19 H CA 1.701 57.759 56.048 0.017 0.000 1.311 19 H CB -0.417 29.342 29.762 -0.004 0.000 1.377 19 H HN 0.314 nan 8.280 nan 0.000 0.504 20 A N 0.866 123.756 122.820 0.117 0.000 1.933 20 A HA -0.154 4.166 4.320 0.000 0.000 0.218 20 A C 2.375 179.972 177.584 0.022 0.000 1.175 20 A CA 1.583 53.654 52.037 0.057 0.000 0.628 20 A CB -0.429 18.587 19.000 0.027 0.000 0.814 20 A HN 0.512 nan 8.150 nan 0.000 0.444 21 R N -0.943 119.566 120.500 0.016 0.000 2.237 21 R HA -0.062 4.279 4.340 0.000 0.000 0.219 21 R C 1.901 178.206 176.300 0.009 0.000 1.080 21 R CA 0.791 56.903 56.100 0.019 0.000 0.995 21 R CB -0.281 30.031 30.300 0.020 0.000 0.875 21 R HN 0.512 nan 8.270 nan 0.000 0.462 22 G N -0.559 108.220 108.800 -0.035 0.000 3.042 22 G HA2 -0.147 3.813 3.960 0.000 0.000 0.212 22 G HA3 -0.147 3.813 3.960 0.000 0.000 0.212 22 G C -0.047 174.813 174.900 -0.067 0.000 1.166 22 G CA -0.436 44.626 45.100 -0.064 0.000 0.767 22 G HN 0.205 nan 8.290 nan 0.000 0.546 23 Y N 2.591 122.791 120.300 -0.167 0.000 2.544 23 Y HA 0.374 4.925 4.550 0.000 0.000 0.330 23 Y C 0.184 176.046 175.900 -0.063 0.000 1.136 23 Y CA -0.278 57.744 58.100 -0.131 0.000 1.417 23 Y CB 0.439 38.846 38.460 -0.088 0.000 1.229 23 Y HN -0.070 nan 8.280 nan 0.000 0.532 24 R N 5.057 125.262 120.500 -0.490 0.000 2.686 24 R HA 0.334 4.674 4.340 0.000 0.000 0.283 24 R C -1.338 174.704 176.300 -0.431 0.000 0.978 24 R CA -0.979 54.935 56.100 -0.310 0.000 0.897 24 R CB 1.942 32.136 30.300 -0.176 0.000 1.192 24 R HN 0.645 nan 8.270 nan 0.000 0.457 25 Q N 1.341 121.031 119.800 -0.185 0.000 2.558 25 Q HA 0.157 4.497 4.340 0.000 0.000 0.252 25 Q C 0.622 176.606 176.000 -0.026 0.000 1.015 25 Q CA -0.121 55.624 55.803 -0.096 0.000 0.720 25 Q CB 1.918 30.675 28.738 0.032 0.000 1.215 25 Q HN 0.807 nan 8.270 nan 0.000 0.500 26 S N -0.235 115.438 115.700 -0.045 0.000 2.447 26 S HA -0.133 4.337 4.470 0.000 0.000 0.233 26 S C 1.557 176.157 174.600 -0.001 0.000 1.006 26 S CA 1.634 59.821 58.200 -0.022 0.000 0.957 26 S CB -0.144 63.036 63.200 -0.033 0.000 0.773 26 S HN 0.565 nan 8.310 nan 0.000 0.507 27 T N -0.458 114.103 114.554 0.011 0.000 3.100 27 T HA 0.370 4.720 4.350 0.000 0.000 0.253 27 T C 0.470 175.204 174.700 0.057 0.000 1.118 27 T CA -0.358 61.757 62.100 0.024 0.000 1.058 27 T CB -0.502 68.383 68.868 0.028 0.000 0.953 27 T HN 0.333 nan 8.240 nan 0.000 0.515 28 L N 2.067 123.340 121.223 0.082 0.000 2.312 28 L HA 0.524 4.864 4.340 0.000 0.000 0.281 28 L C 1.040 177.981 176.870 0.118 0.000 1.070 28 L CA -0.739 54.188 54.840 0.145 0.000 0.805 28 L CB 1.429 43.598 42.059 0.183 0.000 1.174 28 L HN 0.303 nan 8.230 nan 0.000 0.434 29 I N -1.710 118.934 120.570 0.123 0.000 4.240 29 I HA 0.302 4.472 4.170 0.000 0.000 0.331 29 I C 1.649 177.831 176.117 0.108 0.000 1.381 29 I CA 0.020 61.329 61.300 0.016 0.000 1.136 29 I CB 0.529 38.397 38.000 -0.220 0.000 1.137 29 I HN 0.594 nan 8.210 nan 0.000 0.411 30 G N 2.215 111.211 108.800 0.325 0.000 2.440 30 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 30 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 30 G C 1.543 176.686 174.900 0.404 0.000 1.154 30 G CA 0.709 46.060 45.100 0.419 0.000 0.767 30 G HN 0.414 nan 8.290 nan 0.000 0.552 31 K N 0.220 120.849 120.400 0.383 0.000 2.442 31 K HA 0.020 4.341 4.320 0.000 0.000 0.198 31 K C 2.156 178.869 176.600 0.188 0.000 1.042 31 K CA 0.469 56.950 56.287 0.325 0.000 0.958 31 K CB 0.085 32.724 32.500 0.233 0.000 0.766 31 K HN 0.119 nan 8.250 nan 0.000 0.474 32 K N 0.300 120.771 120.400 0.118 0.000 2.296 32 K HA -0.011 4.309 4.320 0.000 0.000 0.200 32 K C 1.684 178.283 176.600 -0.002 0.000 1.048 32 K CA 0.786 57.096 56.287 0.038 0.000 0.966 32 K CB 0.164 32.658 32.500 -0.009 0.000 0.754 32 K HN 0.086 nan 8.250 nan 0.000 0.466 33 L N -1.225 119.985 121.223 -0.021 0.000 2.357 33 L HA 0.137 4.477 4.340 0.000 0.000 0.211 33 L C 0.310 176.989 176.870 -0.318 0.000 1.075 33 L CA 0.804 55.505 54.840 -0.232 0.000 0.830 33 L CB 0.228 42.001 42.059 -0.477 0.000 0.996 33 L HN -0.081 nan 8.230 nan 0.000 0.467 34 F N 0.062 120.085 119.950 0.121 0.000 2.622 34 F HA 0.381 4.908 4.527 0.000 0.000 0.338 34 F C -2.285 173.630 175.800 0.192 0.000 1.334 34 F CA -2.352 55.731 58.000 0.137 0.000 1.179 34 F CB 0.309 39.392 39.000 0.139 0.000 1.471 34 F HN -0.205 nan 8.300 nan 0.000 0.576 35 P HA 0.015 nan 4.420 nan 0.000 0.269 35 P C -0.115 177.386 177.300 0.335 0.000 1.209 35 P CA -0.037 63.221 63.100 0.264 0.000 0.776 35 P CB 0.875 32.701 31.700 0.209 0.000 0.876 36 V N 2.470 122.512 119.914 0.215 0.000 2.521 36 V HA 0.361 4.481 4.120 0.000 0.000 0.286 36 V C 0.681 176.833 176.094 0.097 0.000 1.034 36 V CA 0.565 62.951 62.300 0.143 0.000 1.045 36 V CB -0.311 31.549 31.823 0.061 0.000 0.974 36 V HN 0.694 nan 8.190 nan 0.000 0.480 37 A N 8.187 131.024 122.820 0.030 0.000 2.398 37 A HA 0.847 5.167 4.320 0.000 0.000 0.301 37 A C -2.859 174.604 177.584 -0.202 0.000 1.041 37 A CA -1.725 50.236 52.037 -0.127 0.000 0.711 37 A CB 1.950 20.753 19.000 -0.329 0.000 1.240 37 A HN 0.593 nan 8.150 nan 0.000 0.420 38 P HA 0.389 nan 4.420 nan 0.000 0.276 38 P C -0.155 176.991 177.300 -0.257 0.000 1.230 38 P CA 0.107 63.096 63.100 -0.186 0.000 0.776 38 P CB 1.232 32.860 31.700 -0.120 0.000 0.888 39 V N -0.726 119.036 119.914 -0.253 0.000 3.141 39 V HA 0.851 4.971 4.120 0.000 0.000 0.312 39 V C 0.601 176.604 176.094 -0.153 0.000 1.157 39 V CA -0.359 61.803 62.300 -0.229 0.000 1.041 39 V CB 1.256 32.911 31.823 -0.279 0.000 1.071 39 V HN 0.454 nan 8.190 nan 0.000 0.441 40 A N -0.320 122.452 122.820 -0.081 0.000 2.055 40 A HA 0.381 4.701 4.320 0.000 0.000 0.205 40 A C 0.906 178.497 177.584 0.011 0.000 1.235 40 A CA 0.156 52.168 52.037 -0.040 0.000 0.822 40 A CB -0.021 18.975 19.000 -0.008 0.000 0.903 40 A HN 0.803 nan 8.150 nan 0.000 0.473 41 Q N -0.716 119.125 119.800 0.068 0.000 2.243 41 Q HA 0.365 4.705 4.340 0.000 0.000 0.252 41 Q C -0.419 175.693 176.000 0.188 0.000 0.909 41 Q CA -0.398 55.491 55.803 0.144 0.000 0.922 41 Q CB 0.833 29.646 28.738 0.125 0.000 1.215 41 Q HN 0.517 nan 8.270 nan 0.000 0.427 42 Y N 0.478 120.837 120.300 0.098 0.000 2.439 42 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 42 Y C 1.368 177.301 175.900 0.056 0.000 1.130 42 Y CA 1.121 59.290 58.100 0.115 0.000 1.254 42 Y CB 0.602 39.091 38.460 0.048 0.000 1.000 42 Y HN 0.599 nan 8.280 nan 0.000 0.554 43 G N -1.478 107.326 108.800 0.006 0.000 2.612 43 G HA2 0.587 4.548 3.960 0.000 0.000 0.298 43 G HA3 0.587 4.548 3.960 0.000 0.000 0.298 43 G C -0.563 173.980 174.900 -0.595 0.000 1.336 43 G CA -0.120 44.762 45.100 -0.363 0.000 0.953 43 G HN 0.310 nan 8.290 nan 0.000 0.482 44 G N -0.066 108.154 108.800 -0.968 0.000 2.335 44 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 44 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 44 G C -1.948 172.706 174.900 -0.411 0.000 1.261 44 G CA -0.836 43.924 45.100 -0.566 0.000 0.871 44 G HN 0.611 nan 8.290 nan 0.000 0.491 45 K N 0.244 120.637 120.400 -0.010 0.000 2.221 45 K HA 0.680 5.001 4.320 0.000 0.000 0.258 45 K C 0.110 176.868 176.600 0.264 0.000 0.944 45 K CA -0.677 55.664 56.287 0.090 0.000 0.823 45 K CB 1.540 34.066 32.500 0.043 0.000 1.113 45 K HN 0.441 nan 8.250 nan 0.000 0.431 46 I N 3.384 124.044 120.570 0.151 0.000 2.598 46 I HA -0.027 4.143 4.170 0.000 0.000 0.284 46 I C 0.050 176.130 176.117 -0.062 0.000 1.140 46 I CA -0.561 60.757 61.300 0.030 0.000 1.420 46 I CB 0.323 38.218 38.000 -0.175 0.000 1.387 46 I HN 0.249 nan 8.210 nan 0.000 0.553 47 L N 7.933 129.153 121.223 -0.004 0.000 2.385 47 L HA 0.200 4.541 4.340 0.000 0.000 0.281 47 L C 0.068 176.488 176.870 -0.749 0.000 1.106 47 L CA 0.783 55.462 54.840 -0.269 0.000 0.856 47 L CB 0.190 42.176 42.059 -0.123 0.000 1.186 47 L HN 0.556 nan 8.230 nan 0.000 0.453 48 T N 5.475 119.440 114.554 -0.982 0.000 2.859 48 T HA 0.547 4.897 4.350 0.000 0.000 0.281 48 T C -0.728 173.247 174.700 -1.210 0.000 1.005 48 T CA -0.064 61.364 62.100 -1.120 0.000 1.025 48 T CB 0.695 68.909 68.868 -1.090 0.000 0.977 48 T HN 0.167 nan 8.240 nan 0.000 0.458 49 F N 1.545 121.381 119.950 -0.190 0.000 2.382 49 F HA 0.597 5.124 4.527 0.000 0.000 0.361 49 F C 0.860 176.795 175.800 0.225 0.000 1.109 49 F CA -0.994 56.981 58.000 -0.043 0.000 1.031 49 F CB 0.928 39.779 39.000 -0.249 0.000 1.234 49 F HN 0.725 nan 8.300 nan 0.000 0.445 50 G N 0.679 109.757 108.800 0.463 0.000 2.543 50 G HA2 0.237 4.197 3.960 0.000 0.000 0.267 50 G HA3 0.237 4.197 3.960 0.000 0.000 0.267 50 G C 0.848 176.013 174.900 0.442 0.000 1.406 50 G CA -0.430 44.932 45.100 0.437 0.000 1.048 50 G HN 0.403 nan 8.290 nan 0.000 0.548 51 K N -0.827 119.754 120.400 0.302 0.000 2.057 51 K HA -0.099 4.221 4.320 0.000 0.000 0.207 51 K C 2.482 179.247 176.600 0.274 0.000 1.049 51 K CA 2.325 58.770 56.287 0.263 0.000 0.931 51 K CB -0.644 31.955 32.500 0.165 0.000 0.714 51 K HN 0.674 nan 8.250 nan 0.000 0.440 52 E N -0.639 119.702 120.200 0.236 0.000 2.051 52 E HA -0.138 4.212 4.350 0.000 0.000 0.192 52 E C 2.001 178.752 176.600 0.252 0.000 0.991 52 E CA 1.223 57.749 56.400 0.209 0.000 0.799 52 E CB -0.422 29.376 29.700 0.165 0.000 0.748 52 E HN 0.487 nan 8.360 nan 0.000 0.449 53 A N 0.318 123.314 122.820 0.293 0.000 1.873 53 A HA -0.213 4.108 4.320 0.000 0.000 0.218 53 A C 1.991 179.632 177.584 0.095 0.000 1.193 53 A CA 1.786 53.974 52.037 0.251 0.000 0.629 53 A CB -1.115 18.054 19.000 0.282 0.000 0.826 53 A HN 0.413 nan 8.150 nan 0.000 0.447 54 F N -0.225 119.805 119.950 0.132 0.000 2.325 54 F HA -0.042 4.485 4.527 0.000 0.000 0.299 54 F C 3.036 178.891 175.800 0.091 0.000 1.090 54 F CA 1.455 59.488 58.000 0.055 0.000 1.392 54 F CB -0.485 38.529 39.000 0.022 0.000 1.053 54 F HN 0.330 nan 8.300 nan 0.000 0.521 55 R N 0.999 121.663 120.500 0.274 0.000 2.070 55 R HA -0.117 4.223 4.340 0.000 0.000 0.232 55 R C 2.066 178.473 176.300 0.180 0.000 1.138 55 R CA 1.894 58.107 56.100 0.188 0.000 0.936 55 R CB -1.667 28.727 30.300 0.157 0.000 0.839 55 R HN 0.373 nan 8.270 nan 0.000 0.429 56 L N -1.053 120.304 121.223 0.222 0.000 2.043 56 L HA -0.210 4.130 4.340 0.000 0.000 0.212 56 L C 2.760 179.821 176.870 0.319 0.000 1.075 56 L CA 1.887 56.898 54.840 0.284 0.000 0.752 56 L CB -0.552 41.740 42.059 0.389 0.000 0.891 56 L HN 0.551 nan 8.230 nan 0.000 0.432 57 Y N 1.066 121.344 120.300 -0.036 0.000 2.193 57 Y HA -0.256 4.295 4.550 0.000 0.000 0.285 57 Y C 1.918 177.721 175.900 -0.161 0.000 1.166 57 Y CA 1.551 59.382 58.100 -0.449 0.000 1.181 57 Y CB -0.156 37.900 38.460 -0.675 0.000 0.976 57 Y HN 0.246 nan 8.280 nan 0.000 0.520 58 N N -0.320 118.365 118.700 -0.024 0.000 2.328 58 N HA 0.084 4.824 4.740 0.000 0.000 0.247 58 N C -0.646 174.857 175.510 -0.011 0.000 1.165 58 N CA 0.188 53.184 53.050 -0.089 0.000 0.873 58 N CB 0.419 38.861 38.487 -0.076 0.000 1.125 58 N HN 0.062 nan 8.380 nan 0.000 0.513 59 T N 1.159 115.738 114.554 0.041 0.000 2.806 59 T HA 0.330 4.680 4.350 0.000 0.000 0.290 59 T C 0.678 175.401 174.700 0.038 0.000 0.966 59 T CA -0.394 61.736 62.100 0.052 0.000 1.060 59 T CB 1.165 70.084 68.868 0.085 0.000 0.927 59 T HN 0.248 nan 8.240 nan 0.000 0.485 60 K N 1.635 122.048 120.400 0.022 0.000 2.350 60 K HA 0.710 5.030 4.320 0.000 0.000 0.279 60 K C 0.416 177.032 176.600 0.026 0.000 1.027 60 K CA -0.446 55.850 56.287 0.015 0.000 0.969 60 K CB -0.092 32.411 32.500 0.006 0.000 0.954 60 K HN 0.910 nan 8.250 nan 0.000 0.474 67 T N -0.101 114.451 114.554 -0.004 0.000 3.237 67 T HA 0.524 4.874 4.350 0.000 0.000 0.319 67 T C 0.560 175.253 174.700 -0.012 0.000 1.037 67 T CA -0.394 61.700 62.100 -0.010 0.000 1.048 67 T CB 0.651 69.510 68.868 -0.016 0.000 1.081 67 T HN 0.126 nan 8.240 nan 0.000 0.455 68 K N 1.056 121.448 120.400 -0.012 0.000 2.365 68 K HA 0.095 4.415 4.320 0.000 0.000 0.197 68 K C 0.461 177.049 176.600 -0.020 0.000 1.042 68 K CA 0.394 56.674 56.287 -0.011 0.000 0.987 68 K CB 0.345 32.841 32.500 -0.007 0.000 0.779 68 K HN 0.520 nan 8.250 nan 0.000 0.484 69 R N 0.573 121.054 120.500 -0.031 0.000 2.536 69 R HA 0.344 4.684 4.340 0.000 0.000 0.279 69 R C -0.041 176.206 176.300 -0.087 0.000 1.001 69 R CA -0.334 55.737 56.100 -0.047 0.000 1.027 69 R CB 0.826 31.101 30.300 -0.043 0.000 1.096 69 R HN -0.126 nan 8.270 nan 0.000 0.502 70 I N 1.897 122.390 120.570 -0.128 0.000 2.389 70 I HA 0.384 4.555 4.170 0.000 0.000 0.288 70 I C -0.828 175.048 176.117 -0.401 0.000 0.999 70 I CA -0.531 60.606 61.300 -0.272 0.000 1.129 70 I CB 1.464 39.338 38.000 -0.210 0.000 1.288 70 I HN 0.469 nan 8.210 nan 0.000 0.444 71 D N 5.161 125.247 120.400 -0.523 0.000 2.879 71 D HA 0.408 5.048 4.640 0.000 0.000 0.236 71 D C -0.001 175.982 176.300 -0.527 0.000 1.171 71 D CA -0.201 53.550 54.000 -0.415 0.000 0.868 71 D CB 2.644 43.356 40.800 -0.147 0.000 1.598 71 D HN 0.183 nan 8.370 nan 0.000 0.497 72 F N 0.129 120.154 119.950 0.126 0.000 2.577 72 F HA 0.265 4.792 4.527 0.000 0.000 0.276 72 F C 1.702 177.629 175.800 0.212 0.000 1.032 72 F CA -0.162 57.926 58.000 0.147 0.000 1.297 72 F CB -0.027 39.021 39.000 0.080 0.000 1.061 72 F HN 0.343 nan 8.300 nan 0.000 0.680 73 G N -0.767 108.276 108.800 0.405 0.000 2.537 73 G HA2 0.449 4.410 3.960 0.000 0.000 0.297 73 G HA3 0.449 4.410 3.960 0.000 0.000 0.297 73 G C -1.558 173.399 174.900 0.095 0.000 1.310 73 G CA -0.288 44.894 45.100 0.136 0.000 1.027 73 G HN 0.223 nan 8.290 nan 0.000 0.505 74 Y N -2.604 117.652 120.300 -0.073 0.000 2.605 74 Y HA 0.672 5.222 4.550 0.000 0.000 0.343 74 Y C -0.233 175.625 175.900 -0.070 0.000 1.036 74 Y CA -1.452 56.622 58.100 -0.043 0.000 1.065 74 Y CB 1.144 39.594 38.460 -0.017 0.000 1.288 74 Y HN 0.455 nan 8.280 nan 0.000 0.481 75 E N 1.385 121.661 120.200 0.128 0.000 2.265 75 E HA 0.348 4.698 4.350 0.000 0.000 0.272 75 E C -0.096 176.568 176.600 0.106 0.000 1.067 75 E CA 0.184 56.615 56.400 0.052 0.000 0.900 75 E CB 0.985 30.729 29.700 0.073 0.000 1.017 75 E HN 0.911 nan 8.360 nan 0.000 0.431 76 G N 3.242 112.019 108.800 -0.038 0.000 3.271 76 G HA2 0.075 4.035 3.960 0.000 0.000 0.174 76 G HA3 0.075 4.035 3.960 0.000 0.000 0.174 76 G C -0.279 174.627 174.900 0.010 0.000 1.385 76 G CA -0.442 44.663 45.100 0.009 0.000 0.979 76 G HN 0.393 nan 8.290 nan 0.000 0.610 77 D N 1.973 122.363 120.400 -0.018 0.000 2.399 77 D HA 0.297 4.937 4.640 0.000 0.000 0.241 77 D C -1.843 174.444 176.300 -0.021 0.000 1.133 77 D CA -0.744 53.244 54.000 -0.020 0.000 0.890 77 D CB 1.051 41.831 40.800 -0.034 0.000 1.201 77 D HN 0.011 nan 8.370 nan 0.000 0.432 78 P HA 0.062 nan 4.420 nan 0.000 0.272 78 P C -0.860 176.426 177.300 -0.024 0.000 1.230 78 P CA -0.117 62.947 63.100 -0.060 0.000 0.788 78 P CB 0.253 31.906 31.700 -0.079 0.000 0.949 79 Y N -1.715 118.538 120.300 -0.077 0.000 2.562 79 Y HA 0.780 5.330 4.550 0.000 0.000 0.343 79 Y C -0.765 175.111 175.900 -0.039 0.000 1.025 79 Y CA -1.435 56.602 58.100 -0.104 0.000 1.082 79 Y CB 1.373 39.716 38.460 -0.196 0.000 1.264 79 Y HN 0.339 nan 8.280 nan 0.000 0.478 80 S N 2.660 118.457 115.700 0.160 0.000 2.677 80 S HA 0.592 5.062 4.470 0.000 0.000 0.283 80 S C -1.440 173.286 174.600 0.209 0.000 1.159 80 S CA -0.618 57.647 58.200 0.109 0.000 1.001 80 S CB 0.335 63.556 63.200 0.034 0.000 1.032 80 S HN 0.682 nan 8.310 nan 0.000 0.487 81 I N 4.558 125.289 120.570 0.269 0.000 2.315 81 I HA 0.358 4.528 4.170 0.000 0.000 0.291 81 I C -0.364 175.924 176.117 0.286 0.000 1.006 81 I CA -0.694 60.734 61.300 0.213 0.000 1.265 81 I CB 1.638 39.681 38.000 0.073 0.000 1.387 81 I HN 0.296 nan 8.210 nan 0.000 0.475 82 V N 8.891 128.925 119.914 0.199 0.000 2.383 82 V HA 0.235 4.355 4.120 0.000 0.000 0.275 82 V C -2.101 174.119 176.094 0.209 0.000 1.036 82 V CA -1.815 60.589 62.300 0.173 0.000 0.889 82 V CB 0.991 32.870 31.823 0.094 0.000 0.985 82 V HN 0.579 nan 8.190 nan 0.000 0.459 83 P HA 0.120 nan 4.420 nan 0.000 0.262 83 P C -0.094 177.281 177.300 0.125 0.000 1.199 83 P CA 0.445 63.660 63.100 0.192 0.000 0.763 83 P CB 0.347 32.068 31.700 0.035 0.000 0.790 84 S N 1.421 117.204 115.700 0.138 0.000 2.825 84 S HA 0.410 4.881 4.470 0.000 0.000 0.242 84 S C 0.261 174.910 174.600 0.081 0.000 0.980 84 S CA -0.459 57.796 58.200 0.092 0.000 1.107 84 S CB 0.390 63.642 63.200 0.086 0.000 1.172 84 S HN 0.564 nan 8.310 nan 0.000 0.483 85 A N 1.615 124.486 122.820 0.084 0.000 2.483 85 A HA 0.639 4.960 4.320 0.000 0.000 0.238 85 A C 0.041 177.654 177.584 0.049 0.000 1.070 85 A CA 0.237 52.313 52.037 0.066 0.000 0.770 85 A CB 0.192 19.233 19.000 0.068 0.000 1.008 85 A HN 0.590 nan 8.150 nan 0.000 0.497 86 L N 0.607 121.853 121.223 0.038 0.000 2.235 86 L HA 0.558 4.898 4.340 0.000 0.000 0.260 86 L C 0.068 176.963 176.870 0.042 0.000 1.025 86 L CA -0.614 54.246 54.840 0.033 0.000 0.836 86 L CB 1.700 43.770 42.059 0.019 0.000 1.395 86 L HN 0.739 nan 8.230 nan 0.000 0.443 87 E N 0.590 120.814 120.200 0.039 0.000 2.185 87 E HA 0.505 4.855 4.350 0.000 0.000 0.261 87 E C -1.017 175.608 176.600 0.042 0.000 0.879 87 E CA -0.642 55.787 56.400 0.047 0.000 0.756 87 E CB 2.126 31.850 29.700 0.039 0.000 1.152 87 E HN 0.599 nan 8.360 nan 0.000 0.416 88 A N 3.829 126.693 122.820 0.074 0.000 2.371 88 A HA 0.342 4.662 4.320 0.000 0.000 0.257 88 A C -0.117 177.549 177.584 0.137 0.000 1.089 88 A CA -0.056 52.030 52.037 0.082 0.000 0.794 88 A CB 0.520 19.549 19.000 0.048 0.000 1.029 88 A HN 0.548 nan 8.150 nan 0.000 0.488 89 K N 1.783 122.247 120.400 0.107 0.000 2.507 89 K HA 0.557 4.877 4.320 0.000 0.000 0.251 89 K C -1.961 174.719 176.600 0.133 0.000 0.943 89 K CA -0.471 55.873 56.287 0.095 0.000 0.794 89 K CB 1.847 34.360 32.500 0.021 0.000 1.188 89 K HN 0.399 nan 8.250 nan 0.000 0.428 90 V N 6.623 126.662 119.914 0.209 0.000 2.313 90 V HA 0.377 4.498 4.120 0.000 0.000 0.278 90 V C -2.122 174.102 176.094 0.217 0.000 1.017 90 V CA -1.778 60.657 62.300 0.223 0.000 0.823 90 V CB 1.025 33.037 31.823 0.316 0.000 1.010 90 V HN 0.772 nan 8.190 nan 0.000 0.443 91 P HA 0.213 nan 4.420 nan 0.000 0.278 91 P C 0.562 177.973 177.300 0.186 0.000 1.238 91 P CA -0.590 62.581 63.100 0.118 0.000 0.794 91 P CB 0.948 32.688 31.700 0.067 0.000 0.955 92 R N 1.618 122.249 120.500 0.219 0.000 2.193 92 R HA -0.156 4.185 4.340 0.000 0.000 0.229 92 R C 0.987 177.388 176.300 0.169 0.000 1.110 92 R CA 1.444 57.708 56.100 0.272 0.000 0.988 92 R CB -0.813 29.691 30.300 0.340 0.000 0.871 92 R HN 0.273 nan 8.270 nan 0.000 0.458 93 E N 1.185 121.458 120.200 0.121 0.000 2.204 93 E HA -0.004 4.347 4.350 0.000 0.000 0.195 93 E C 0.646 177.292 176.600 0.078 0.000 0.990 93 E CA 0.735 57.186 56.400 0.085 0.000 0.821 93 E CB -0.043 29.694 29.700 0.063 0.000 0.750 93 E HN 0.324 nan 8.360 nan 0.000 0.477 97 D N 0.616 121.034 120.400 0.029 0.000 2.440 97 D HA 0.413 5.053 4.640 0.000 0.000 0.252 97 D C 0.110 176.437 176.300 0.045 0.000 1.180 97 D CA 0.123 54.136 54.000 0.021 0.000 0.894 97 D CB 1.909 42.710 40.800 0.002 0.000 1.111 97 D HN 0.333 nan 8.370 nan 0.000 0.544 98 A N 2.491 125.349 122.820 0.062 0.000 2.167 98 A HA -0.031 4.289 4.320 0.000 0.000 0.214 98 A C 1.944 179.542 177.584 0.024 0.000 1.151 98 A CA 1.084 53.199 52.037 0.130 0.000 0.735 98 A CB -0.303 18.785 19.000 0.147 0.000 0.802 98 A HN 0.529 nan 8.150 nan 0.000 0.467 99 S N -0.718 114.941 115.700 -0.069 0.000 2.481 99 S HA -0.025 4.445 4.470 0.000 0.000 0.231 99 S C 0.780 175.421 174.600 0.068 0.000 0.996 99 S CA 0.277 58.404 58.200 -0.123 0.000 0.942 99 S CB -0.149 62.983 63.200 -0.114 0.000 0.768 99 S HN 0.491 nan 8.310 nan 0.000 0.520 100 Q N 1.260 121.102 119.800 0.070 0.000 2.235 100 Q HA 0.501 4.841 4.340 0.000 0.000 0.256 100 Q C -0.476 175.349 176.000 -0.292 0.000 0.951 100 Q CA -0.687 55.099 55.803 -0.030 0.000 0.890 100 Q CB 1.749 30.446 28.738 -0.068 0.000 1.279 100 Q HN 0.142 nan 8.270 nan 0.000 0.444 101 V N 3.765 123.328 119.914 -0.586 0.000 2.673 101 V HA 0.054 4.174 4.120 0.000 0.000 0.303 101 V C -1.828 173.826 176.094 -0.733 0.000 1.046 101 V CA -0.820 60.758 62.300 -1.203 0.000 1.126 101 V CB 0.068 31.450 31.823 -0.735 0.000 0.934 101 V HN 0.646 nan 8.190 nan 0.000 0.487 102 P HA 0.183 nan 4.420 nan 0.000 0.270 102 P C 0.279 177.482 177.300 -0.161 0.000 1.223 102 P CA 0.058 62.978 63.100 -0.300 0.000 0.785 102 P CB 0.357 31.987 31.700 -0.117 0.000 0.923 103 G N 0.677 109.415 108.800 -0.102 0.000 2.569 103 G HA2 0.119 4.079 3.960 0.000 0.000 0.249 103 G HA3 0.119 4.079 3.960 0.000 0.000 0.249 103 G C 0.936 175.791 174.900 -0.075 0.000 1.216 103 G CA -0.434 44.620 45.100 -0.077 0.000 0.845 103 G HN 0.337 nan 8.290 nan 0.000 0.568 104 I N 1.066 121.591 120.570 -0.075 0.000 2.335 104 I HA -0.159 4.012 4.170 0.000 0.000 0.251 104 I C 2.642 178.677 176.117 -0.137 0.000 1.129 104 I CA 1.555 62.793 61.300 -0.103 0.000 1.402 104 I CB -0.243 37.710 38.000 -0.078 0.000 1.069 104 I HN 0.729 nan 8.210 nan 0.000 0.424 105 D N 0.341 120.683 120.400 -0.096 0.000 2.117 105 D HA -0.190 4.450 4.640 0.000 0.000 0.198 105 D C 2.106 178.346 176.300 -0.100 0.000 0.982 105 D CA 1.387 55.332 54.000 -0.091 0.000 0.828 105 D CB -0.671 40.099 40.800 -0.050 0.000 0.967 105 D HN 0.348 nan 8.370 nan 0.000 0.464 106 L N 0.485 121.660 121.223 -0.079 0.000 2.095 106 L HA 0.088 4.428 4.340 0.000 0.000 0.204 106 L C 2.889 179.686 176.870 -0.121 0.000 1.080 106 L CA 1.182 55.987 54.840 -0.059 0.000 0.759 106 L CB -0.688 41.368 42.059 -0.005 0.000 0.914 106 L HN 0.167 nan 8.230 nan 0.000 0.439 107 G N -0.113 108.572 108.800 -0.192 0.000 2.446 107 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 107 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 107 G C 1.777 176.353 174.900 -0.539 0.000 1.168 107 G CA 0.891 45.680 45.100 -0.518 0.000 0.771 107 G HN 0.451 nan 8.290 nan 0.000 0.551 108 A N 0.790 123.351 122.820 -0.431 0.000 1.908 108 A HA -0.076 4.244 4.320 0.000 0.000 0.218 108 A C 2.454 179.853 177.584 -0.310 0.000 1.181 108 A CA 1.877 53.590 52.037 -0.541 0.000 0.627 108 A CB -0.444 18.114 19.000 -0.736 0.000 0.818 108 A HN 0.378 nan 8.150 nan 0.000 0.445 109 R N 0.049 120.435 120.500 -0.189 0.000 2.081 109 R HA -0.126 4.214 4.340 0.000 0.000 0.235 109 R C 2.698 178.960 176.300 -0.064 0.000 1.131 109 R CA 1.751 57.808 56.100 -0.072 0.000 0.960 109 R CB -0.431 29.846 30.300 -0.040 0.000 0.856 109 R HN 0.739 nan 8.270 nan 0.000 0.436 110 S N 0.225 115.860 115.700 -0.108 0.000 2.382 110 S HA -0.095 4.375 4.470 0.000 0.000 0.228 110 S C 2.103 176.647 174.600 -0.093 0.000 1.027 110 S CA 1.289 59.445 58.200 -0.074 0.000 0.991 110 S CB -0.413 62.759 63.200 -0.046 0.000 0.823 110 S HN 0.077 nan 8.310 nan 0.000 0.469 111 V N 3.101 122.912 119.914 -0.172 0.000 2.427 111 V HA -0.136 3.984 4.120 0.000 0.000 0.248 111 V C 2.515 178.554 176.094 -0.092 0.000 1.051 111 V CA 1.867 64.084 62.300 -0.139 0.000 1.048 111 V CB -1.070 30.648 31.823 -0.176 0.000 0.666 111 V HN 0.491 nan 8.190 nan 0.000 0.456 112 N N 0.278 118.967 118.700 -0.019 0.000 2.149 112 N HA -0.158 4.582 4.740 0.000 0.000 0.188 112 N C 1.903 177.416 175.510 0.004 0.000 1.019 112 N CA 1.979 55.061 53.050 0.053 0.000 0.857 112 N CB -0.700 37.933 38.487 0.242 0.000 0.997 112 N HN 0.453 nan 8.380 nan 0.000 0.426 113 T N 1.010 115.570 114.554 0.009 0.000 2.665 113 T HA -0.122 4.228 4.350 0.000 0.000 0.268 113 T C 2.139 176.828 174.700 -0.017 0.000 1.035 113 T CA 1.804 63.912 62.100 0.014 0.000 1.151 113 T CB -0.406 68.470 68.868 0.014 0.000 0.862 113 T HN 0.291 nan 8.240 nan 0.000 0.438 114 V N -0.099 119.785 119.914 -0.050 0.000 2.591 114 V HA 0.095 4.215 4.120 0.000 0.000 0.249 114 V C 2.305 178.334 176.094 -0.109 0.000 1.053 114 V CA 1.052 63.319 62.300 -0.055 0.000 1.068 114 V CB -1.118 30.681 31.823 -0.040 0.000 0.689 114 V HN 0.410 nan 8.190 nan 0.000 0.462 115 L N -0.094 120.987 121.223 -0.236 0.000 2.083 115 L HA -0.106 4.234 4.340 0.000 0.000 0.209 115 L C 3.022 179.708 176.870 -0.308 0.000 1.083 115 L CA 2.137 56.715 54.840 -0.437 0.000 0.752 115 L CB -0.645 40.810 42.059 -1.006 0.000 0.899 115 L HN 0.318 nan 8.230 nan 0.000 0.433 116 R N 0.586 121.008 120.500 -0.131 0.000 2.075 116 R HA -0.073 4.268 4.340 0.000 0.000 0.232 116 R C 1.322 177.667 176.300 0.075 0.000 1.126 116 R CA 0.667 56.833 56.100 0.109 0.000 0.963 116 R CB -0.113 30.285 30.300 0.164 0.000 0.858 116 R HN 0.181 nan 8.270 nan 0.000 0.435 120 L N 1.166 122.479 121.223 0.150 0.000 2.093 120 L HA 0.228 4.568 4.340 0.000 0.000 0.208 120 L C 2.567 179.508 176.870 0.118 0.000 1.085 120 L CA 2.592 57.513 54.840 0.135 0.000 0.755 120 L CB -0.576 41.546 42.059 0.105 0.000 0.904 120 L HN 0.554 nan 8.230 nan 0.000 0.435 121 A N -1.389 121.490 122.820 0.097 0.000 1.877 121 A HA -0.299 4.021 4.320 0.000 0.000 0.216 121 A C 2.406 180.054 177.584 0.107 0.000 1.186 121 A CA 1.826 53.906 52.037 0.072 0.000 0.620 121 A CB -1.147 17.886 19.000 0.055 0.000 0.822 121 A HN 0.684 nan 8.150 nan 0.000 0.443 122 H N -0.487 118.610 119.070 0.045 0.000 2.319 122 H HA -0.203 4.354 4.556 0.000 0.000 0.299 122 H C 2.158 177.508 175.328 0.037 0.000 1.092 122 H CA 2.256 58.324 56.048 0.033 0.000 1.302 122 H CB -0.019 29.779 29.762 0.060 0.000 1.373 122 H HN 0.550 nan 8.280 nan 0.000 0.497 123 E N -0.074 120.172 120.200 0.076 0.000 2.058 123 E HA -0.214 4.136 4.350 0.000 0.000 0.194 123 E C 2.443 178.956 176.600 -0.146 0.000 0.997 123 E CA 1.593 58.029 56.400 0.059 0.000 0.801 123 E CB -0.565 29.256 29.700 0.201 0.000 0.746 123 E HN 0.527 nan 8.360 nan 0.000 0.450 124 H N 0.066 119.023 119.070 -0.187 0.000 2.321 124 H HA -0.083 4.473 4.556 0.000 0.000 0.300 124 H C 1.685 176.827 175.328 -0.310 0.000 1.087 124 H CA 1.733 57.624 56.048 -0.261 0.000 1.319 124 H CB 0.298 29.972 29.762 -0.147 0.000 1.379 124 H HN 0.191 nan 8.280 nan 0.000 0.501 125 E N 0.177 120.289 120.200 -0.147 0.000 2.110 125 E HA -0.139 4.211 4.350 0.000 0.000 0.193 125 E C 2.675 179.008 176.600 -0.444 0.000 0.988 125 E CA 0.776 57.032 56.400 -0.241 0.000 0.804 125 E CB -0.574 29.015 29.700 -0.185 0.000 0.745 125 E HN 0.479 nan 8.360 nan 0.000 0.458 126 C N 0.822 119.796 119.300 -0.543 0.000 2.432 126 C HA -0.081 4.379 4.460 0.000 0.000 0.277 126 C C 2.899 177.655 174.990 -0.389 0.000 1.249 126 C CA 0.902 59.581 59.018 -0.566 0.000 1.725 126 C CB -1.073 26.522 27.740 -0.242 0.000 2.028 126 C HN 0.497 nan 8.230 nan 0.000 0.477 127 A N -0.283 122.084 122.820 -0.754 0.000 1.933 127 A HA -0.204 4.116 4.320 0.000 0.000 0.218 127 A C 2.166 179.448 177.584 -0.503 0.000 1.175 127 A CA 1.466 52.906 52.037 -0.995 0.000 0.628 127 A CB -0.556 17.555 19.000 -1.480 0.000 0.814 127 A HN 0.661 nan 8.150 nan 0.000 0.444 128 Q N -0.483 119.028 119.800 -0.482 0.000 2.181 128 Q HA -0.127 4.214 4.340 0.000 0.000 0.205 128 Q C 2.032 177.935 176.000 -0.161 0.000 0.980 128 Q CA 1.399 57.018 55.803 -0.306 0.000 0.862 128 Q CB -0.281 28.291 28.738 -0.277 0.000 0.905 128 Q HN 0.804 nan 8.270 nan 0.000 0.429 129 I N -0.320 120.160 120.570 -0.151 0.000 2.364 129 I HA -0.118 4.052 4.170 0.000 0.000 0.241 129 I C 2.295 178.517 176.117 0.175 0.000 1.082 129 I CA 0.737 62.022 61.300 -0.025 0.000 1.401 129 I CB -0.407 37.532 38.000 -0.102 0.000 1.126 129 I HN -0.002 nan 8.210 nan 0.000 0.429 130 A N 0.817 123.819 122.820 0.304 0.000 1.978 130 A HA -0.096 4.225 4.320 0.000 0.000 0.220 130 A C 2.029 179.846 177.584 0.390 0.000 1.170 130 A CA 1.382 53.663 52.037 0.406 0.000 0.636 130 A CB -0.699 18.368 19.000 0.111 0.000 0.810 130 A HN 0.445 nan 8.150 nan 0.000 0.448 131 L N -0.251 121.096 121.223 0.206 0.000 2.700 131 L HA 0.155 4.496 4.340 0.000 0.000 0.234 131 L C -0.146 176.828 176.870 0.173 0.000 1.156 131 L CA -0.268 54.681 54.840 0.181 0.000 0.946 131 L CB -0.053 42.040 42.059 0.058 0.000 1.216 131 L HN 0.178 nan 8.230 nan 0.000 0.493 132 D N 1.699 122.239 120.400 0.233 0.000 2.359 132 D HA 0.153 4.793 4.640 0.000 0.000 0.230 132 D C -1.436 175.040 176.300 0.293 0.000 1.118 132 D CA -2.244 51.858 54.000 0.170 0.000 0.844 132 D CB 1.646 42.493 40.800 0.079 0.000 1.059 132 D HN -0.097 nan 8.370 nan 0.000 0.493 133 P HA -0.076 nan 4.420 nan 0.000 0.225 133 P C 0.902 178.334 177.300 0.220 0.000 1.148 133 P CA 0.459 63.711 63.100 0.254 0.000 0.779 133 P CB 0.199 31.960 31.700 0.103 0.000 0.780 134 A N 0.463 123.361 122.820 0.130 0.000 2.172 134 A HA -0.099 4.222 4.320 0.000 0.000 0.216 134 A C 1.992 179.600 177.584 0.041 0.000 1.154 134 A CA 1.043 53.124 52.037 0.072 0.000 0.701 134 A CB -0.813 18.210 19.000 0.037 0.000 0.789 134 A HN 0.196 nan 8.150 nan 0.000 0.465 135 K N -1.486 118.923 120.400 0.015 0.000 2.404 135 K HA 0.148 4.468 4.320 0.000 0.000 0.194 135 K C -0.961 175.456 176.600 -0.304 0.000 1.023 135 K CA 0.123 56.308 56.287 -0.170 0.000 1.094 135 K CB 0.215 32.552 32.500 -0.271 0.000 0.841 135 K HN 0.556 nan 8.250 nan 0.000 0.523 136 Y N 1.419 121.758 120.300 0.066 0.000 2.429 136 Y HA 0.130 4.680 4.550 0.000 0.000 0.342 136 Y C 0.409 176.333 175.900 0.040 0.000 1.004 136 Y CA -1.942 56.195 58.100 0.061 0.000 1.075 136 Y CB 0.895 39.390 38.460 0.059 0.000 1.214 136 Y HN 0.058 nan 8.280 nan 0.000 0.455 137 N N 0.721 119.536 118.700 0.193 0.000 2.347 137 N HA 0.261 5.001 4.740 0.000 0.000 0.253 137 N C 0.837 176.432 175.510 0.143 0.000 1.274 137 N CA 0.071 53.206 53.050 0.141 0.000 0.941 137 N CB 0.512 39.070 38.487 0.119 0.000 1.200 137 N HN 0.700 nan 8.380 nan 0.000 0.514 138 A N -0.300 122.576 122.820 0.093 0.000 1.940 138 A HA -0.169 4.151 4.320 0.000 0.000 0.219 138 A C 1.249 178.846 177.584 0.021 0.000 1.176 138 A CA 1.640 53.705 52.037 0.047 0.000 0.631 138 A CB -0.710 18.313 19.000 0.039 0.000 0.814 138 A HN 0.740 nan 8.150 nan 0.000 0.446 139 D N -1.011 119.431 120.400 0.071 0.000 2.348 139 D HA -0.030 4.610 4.640 0.000 0.000 0.216 139 D C 0.666 176.878 176.300 -0.148 0.000 0.970 139 D CA 0.724 54.730 54.000 0.009 0.000 0.889 139 D CB -0.239 40.591 40.800 0.050 0.000 0.912 139 D HN 0.638 nan 8.370 nan 0.000 0.524 140 H N 0.057 119.057 119.070 -0.117 0.000 2.469 140 H HA 0.209 4.765 4.556 0.000 0.000 0.286 140 H C 0.050 174.865 175.328 -0.856 0.000 1.106 140 H CA -0.012 55.851 56.048 -0.309 0.000 1.055 140 H CB 0.630 30.428 29.762 0.060 0.000 1.618 140 H HN 0.194 nan 8.280 nan 0.000 0.559 141 K N -0.890 119.041 120.400 -0.782 0.000 2.597 141 K HA 0.571 4.891 4.320 0.000 0.000 0.282 141 K C -1.897 174.453 176.600 -0.417 0.000 0.975 141 K CA -0.865 54.985 56.287 -0.730 0.000 0.867 141 K CB 2.610 34.888 32.500 -0.370 0.000 1.465 141 K HN -0.061 nan 8.250 nan 0.000 0.417 142 V N 0.541 120.293 119.914 -0.270 0.000 3.087 142 V HA 0.555 4.675 4.120 0.000 0.000 0.306 142 V C -1.758 174.295 176.094 -0.069 0.000 1.187 142 V CA -0.699 61.547 62.300 -0.090 0.000 0.999 142 V CB 2.334 34.170 31.823 0.022 0.000 1.049 142 V HN 0.826 nan 8.190 nan 0.000 0.431 143 K N 5.406 125.785 120.400 -0.034 0.000 2.483 143 K HA 0.591 4.912 4.320 0.000 0.000 0.256 143 K C -1.401 175.196 176.600 -0.005 0.000 0.961 143 K CA -0.604 55.667 56.287 -0.027 0.000 0.873 143 K CB 1.282 33.771 32.500 -0.019 0.000 1.107 143 K HN 0.689 nan 8.250 nan 0.000 0.432 144 L N 4.496 125.714 121.223 -0.008 0.000 2.319 144 L HA 0.375 4.716 4.340 0.000 0.000 0.280 144 L C -0.398 176.488 176.870 0.027 0.000 1.099 144 L CA -0.824 54.031 54.840 0.024 0.000 0.828 144 L CB 1.321 43.398 42.059 0.030 0.000 1.150 144 L HN 0.313 nan 8.230 nan 0.000 0.442 145 V N 2.571 122.510 119.914 0.041 0.000 2.680 145 V HA 0.694 4.815 4.120 0.000 0.000 0.309 145 V C 0.818 176.941 176.094 0.048 0.000 1.052 145 V CA 0.236 62.557 62.300 0.037 0.000 0.908 145 V CB 1.400 33.239 31.823 0.028 0.000 1.001 145 V HN 1.044 nan 8.190 nan 0.000 0.431 146 G N 3.993 112.820 108.800 0.045 0.000 2.660 146 G HA2 -0.369 3.591 3.960 0.000 0.000 0.321 146 G HA3 -0.369 3.591 3.960 0.000 0.000 0.321 146 G C 1.257 176.196 174.900 0.065 0.000 1.246 146 G CA 1.224 46.352 45.100 0.047 0.000 1.000 146 G HN 1.656 nan 8.290 nan 0.000 0.550 147 S N 0.794 116.531 115.700 0.062 0.000 2.607 147 S HA 0.438 4.908 4.470 0.000 0.000 0.224 147 S C 2.287 176.948 174.600 0.103 0.000 0.969 147 S CA 1.210 59.454 58.200 0.073 0.000 0.927 147 S CB 0.034 63.266 63.200 0.053 0.000 0.772 147 S HN 1.884 nan 8.310 nan 0.000 0.533 148 A N 1.508 124.392 122.820 0.107 0.000 2.119 148 A HA 0.229 4.549 4.320 0.000 0.000 0.216 148 A C 1.301 179.022 177.584 0.229 0.000 1.152 148 A CA -0.176 51.946 52.037 0.142 0.000 0.708 148 A CB -0.255 18.811 19.000 0.109 0.000 0.805 148 A HN 0.538 nan 8.150 nan 0.000 0.460 149 R N -1.163 119.455 120.500 0.197 0.000 2.643 149 R HA -0.001 4.339 4.340 0.000 0.000 0.270 149 R C 0.090 176.633 176.300 0.404 0.000 1.061 149 R CA -0.364 55.881 56.100 0.241 0.000 1.107 149 R CB 0.173 30.556 30.300 0.138 0.000 0.999 149 R HN 0.544 nan 8.270 nan 0.000 0.460 150 W N 0.790 122.151 121.300 0.102 0.000 2.699 150 W HA -0.067 4.593 4.660 0.000 0.000 0.249 150 W C 1.985 178.634 176.519 0.218 0.000 1.280 150 W CA 0.958 58.401 57.345 0.163 0.000 1.345 150 W CB -0.754 28.779 29.460 0.122 0.000 1.128 150 W HN 0.670 nan 8.180 nan 0.000 0.642 151 T N -3.896 110.863 114.554 0.341 0.000 3.055 151 T HA 0.024 4.374 4.350 0.000 0.000 0.265 151 T C 1.130 175.915 174.700 0.142 0.000 1.111 151 T CA 0.503 62.732 62.100 0.216 0.000 1.118 151 T CB -0.071 68.883 68.868 0.143 0.000 0.909 151 T HN -0.071 nan 8.240 nan 0.000 0.501 152 S N 2.666 118.458 115.700 0.154 0.000 2.537 152 S HA 0.318 4.788 4.470 0.000 0.000 0.275 152 S C -1.463 173.147 174.600 0.017 0.000 1.272 152 S CA -1.741 56.508 58.200 0.081 0.000 1.050 152 S CB 1.308 64.564 63.200 0.093 0.000 0.961 152 S HN 0.083 nan 8.310 nan 0.000 0.496 153 P HA -0.002 nan 4.420 nan 0.000 0.226 153 P C 0.152 177.393 177.300 -0.099 0.000 1.153 153 P CA 0.786 63.760 63.100 -0.210 0.000 0.777 153 P CB 0.070 31.689 31.700 -0.135 0.000 0.794 154 D N -0.250 120.152 120.400 0.004 0.000 2.355 154 D HA -0.021 4.620 4.640 0.000 0.000 0.218 154 D C 1.198 177.555 176.300 0.096 0.000 1.004 154 D CA 0.477 54.503 54.000 0.044 0.000 0.880 154 D CB -0.150 40.674 40.800 0.039 0.000 0.911 154 D HN 0.285 nan 8.370 nan 0.000 0.528 155 S N 0.100 115.902 115.700 0.170 0.000 2.624 155 S HA 0.229 4.699 4.470 0.000 0.000 0.263 155 S C 0.007 174.684 174.600 0.128 0.000 1.287 155 S CA -0.626 57.683 58.200 0.182 0.000 0.990 155 S CB 1.837 65.184 63.200 0.245 0.000 0.950 155 S HN -0.103 nan 8.310 nan 0.000 0.561 156 D N 0.362 120.733 120.400 -0.047 0.000 2.405 156 D HA 0.412 5.052 4.640 0.000 0.000 0.264 156 D C -2.150 173.923 176.300 -0.379 0.000 1.240 156 D CA -2.179 51.715 54.000 -0.178 0.000 0.893 156 D CB 1.200 41.958 40.800 -0.070 0.000 1.198 156 D HN 0.130 nan 8.370 nan 0.000 0.514 157 P HA -0.135 nan 4.420 nan 0.000 0.216 157 P C 1.392 178.290 177.300 -0.671 0.000 1.153 157 P CA 1.321 63.656 63.100 -1.275 0.000 0.858 157 P CB 0.378 30.993 31.700 -1.809 0.000 0.789 158 T N -0.287 114.059 114.554 -0.347 0.000 2.684 158 T HA -0.202 4.148 4.350 0.000 0.000 0.267 158 T C 1.799 176.348 174.700 -0.252 0.000 1.036 158 T CA 1.932 63.931 62.100 -0.168 0.000 1.148 158 T CB -0.594 68.335 68.868 0.102 0.000 0.863 158 T HN 0.093 nan 8.240 nan 0.000 0.436 159 K N 1.338 121.629 120.400 -0.182 0.000 2.097 159 K HA -0.118 4.203 4.320 0.000 0.000 0.206 159 K C 1.818 178.324 176.600 -0.156 0.000 1.049 159 K CA 1.463 57.667 56.287 -0.138 0.000 0.933 159 K CB -0.467 31.982 32.500 -0.085 0.000 0.717 159 K HN 0.209 nan 8.250 nan 0.000 0.442 160 D N -0.330 119.984 120.400 -0.143 0.000 2.097 160 D HA -0.122 4.518 4.640 0.000 0.000 0.197 160 D C 1.925 178.085 176.300 -0.234 0.000 0.984 160 D CA 1.371 55.325 54.000 -0.077 0.000 0.826 160 D CB -0.227 40.675 40.800 0.170 0.000 0.973 160 D HN 0.052 nan 8.370 nan 0.000 0.460 161 V N 1.718 121.413 119.914 -0.365 0.000 2.343 161 V HA -0.178 3.942 4.120 0.000 0.000 0.247 161 V C 2.380 178.203 176.094 -0.452 0.000 1.051 161 V CA 1.454 63.430 62.300 -0.540 0.000 1.036 161 V CB -0.321 30.870 31.823 -1.054 0.000 0.654 161 V HN 0.119 nan 8.190 nan 0.000 0.451 162 E N 0.113 120.101 120.200 -0.354 0.000 2.106 162 E HA -0.150 4.200 4.350 0.000 0.000 0.192 162 E C 2.349 178.788 176.600 -0.268 0.000 0.984 162 E CA 1.717 57.965 56.400 -0.253 0.000 0.806 162 E CB -0.593 29.008 29.700 -0.165 0.000 0.750 162 E HN 0.591 nan 8.360 nan 0.000 0.458 163 T N 1.450 115.839 114.554 -0.275 0.000 2.746 163 T HA -0.135 4.215 4.350 0.000 0.000 0.267 163 T C 1.968 176.375 174.700 -0.488 0.000 1.039 163 T CA 1.548 63.483 62.100 -0.274 0.000 1.142 163 T CB -0.226 68.538 68.868 -0.174 0.000 0.866 163 T HN 0.275 nan 8.240 nan 0.000 0.444 164 A N 1.795 124.124 122.820 -0.817 0.000 1.877 164 A HA -0.153 4.167 4.320 0.000 0.000 0.216 164 A C 2.271 179.418 177.584 -0.727 0.000 1.186 164 A CA 1.713 52.894 52.037 -1.426 0.000 0.620 164 A CB -0.472 17.724 19.000 -1.340 0.000 0.822 164 A HN 0.466 nan 8.150 nan 0.000 0.443 165 K N -0.367 119.749 120.400 -0.473 0.000 2.032 165 K HA -0.179 4.141 4.320 0.000 0.000 0.209 165 K C 2.018 178.480 176.600 -0.230 0.000 1.048 165 K CA 1.776 57.885 56.287 -0.297 0.000 0.927 165 K CB -0.229 32.138 32.500 -0.223 0.000 0.712 165 K HN 0.633 nan 8.250 nan 0.000 0.441 166 E N 0.440 120.506 120.200 -0.223 0.000 2.077 166 E HA -0.190 4.161 4.350 0.000 0.000 0.193 166 E C 2.052 178.561 176.600 -0.152 0.000 0.989 166 E CA 1.030 57.334 56.400 -0.159 0.000 0.800 166 E CB -0.121 29.496 29.700 -0.138 0.000 0.746 166 E HN 0.341 nan 8.360 nan 0.000 0.452 167 A N 1.149 123.846 122.820 -0.206 0.000 1.877 167 A HA -0.192 4.129 4.320 0.000 0.000 0.216 167 A C 2.180 179.666 177.584 -0.163 0.000 1.186 167 A CA 1.226 53.139 52.037 -0.207 0.000 0.620 167 A CB -0.579 18.294 19.000 -0.212 0.000 0.822 167 A HN 0.133 nan 8.150 nan 0.000 0.443 168 I N -0.389 120.107 120.570 -0.123 0.000 2.163 168 I HA -0.236 3.934 4.170 0.000 0.000 0.240 168 I C 3.007 179.086 176.117 -0.064 0.000 1.081 168 I CA 1.044 62.330 61.300 -0.024 0.000 1.353 168 I CB -0.458 37.501 38.000 -0.070 0.000 1.054 168 I HN 0.336 nan 8.210 nan 0.000 0.407 169 A N 0.417 123.181 122.820 -0.093 0.000 1.948 169 A HA -0.338 3.982 4.320 0.000 0.000 0.220 169 A C 1.976 179.523 177.584 -0.061 0.000 1.177 169 A CA 2.545 54.531 52.037 -0.084 0.000 0.636 169 A CB -0.906 18.045 19.000 -0.082 0.000 0.815 169 A HN 0.520 nan 8.150 nan 0.000 0.449 170 D N -1.138 119.232 120.400 -0.050 0.000 2.178 170 D HA -0.064 4.576 4.640 0.000 0.000 0.202 170 D C 2.015 178.318 176.300 0.005 0.000 0.974 170 D CA 1.454 55.441 54.000 -0.023 0.000 0.841 170 D CB 0.086 40.871 40.800 -0.024 0.000 0.953 170 D HN 0.361 nan 8.370 nan 0.000 0.478 171 S N -0.766 114.945 115.700 0.019 0.000 2.388 171 S HA 0.030 4.501 4.470 0.000 0.000 0.223 171 S C 1.816 176.397 174.600 -0.031 0.000 1.034 171 S CA 0.838 59.069 58.200 0.052 0.000 0.963 171 S CB 0.012 63.317 63.200 0.175 0.000 0.827 171 S HN 0.552 nan 8.310 nan 0.000 0.481 172 I N -2.162 118.327 120.570 -0.135 0.000 4.154 172 I HA 0.538 4.709 4.170 0.000 0.000 0.334 172 I C 0.738 176.795 176.117 -0.101 0.000 1.371 172 I CA -0.126 61.029 61.300 -0.242 0.000 1.110 172 I CB -0.009 37.502 38.000 -0.815 0.000 1.085 172 I HN 0.237 nan 8.210 nan 0.000 0.398 176 P HA 0.117 nan 4.420 nan 0.000 0.269 176 P C 0.210 177.518 177.300 0.013 0.000 1.209 176 P CA 0.004 63.098 63.100 -0.009 0.000 0.776 176 P CB 0.632 32.235 31.700 -0.163 0.000 0.876 177 N N 1.058 119.774 118.700 0.027 0.000 2.171 177 N HA 0.054 4.795 4.740 0.000 0.000 0.212 177 N C 0.044 175.544 175.510 -0.017 0.000 1.184 177 N CA 0.004 53.064 53.050 0.016 0.000 0.888 177 N CB 0.435 38.950 38.487 0.046 0.000 1.038 177 N HN 0.195 nan 8.380 nan 0.000 0.517 178 R N 0.515 120.986 120.500 -0.048 0.000 2.575 178 R HA 0.503 4.843 4.340 0.000 0.000 0.293 178 R C -1.104 175.175 176.300 -0.034 0.000 0.983 178 R CA -0.589 55.511 56.100 -0.000 0.000 0.887 178 R CB 2.334 32.689 30.300 0.092 0.000 1.184 178 R HN 0.176 nan 8.270 nan 0.000 0.445 182 S N 1.620 117.338 115.700 0.029 0.000 2.576 182 S HA 0.203 4.674 4.470 0.000 0.000 0.272 182 S C 1.123 175.768 174.600 0.076 0.000 1.352 182 S CA -0.135 58.107 58.200 0.071 0.000 1.021 182 S CB 1.556 64.825 63.200 0.115 0.000 0.887 182 S HN 0.827 nan 8.310 nan 0.000 0.542 183 R N 1.437 121.991 120.500 0.090 0.000 2.112 183 R HA -0.186 4.154 4.340 0.000 0.000 0.242 183 R C 2.145 178.507 176.300 0.103 0.000 1.137 183 R CA 2.179 58.333 56.100 0.089 0.000 0.944 183 R CB -0.441 29.915 30.300 0.094 0.000 0.857 183 R HN 0.797 nan 8.270 nan 0.000 0.435 184 K N -0.526 119.935 120.400 0.102 0.000 2.097 184 K HA -0.111 4.209 4.320 0.000 0.000 0.206 184 K C 2.077 178.756 176.600 0.132 0.000 1.049 184 K CA 1.383 57.735 56.287 0.108 0.000 0.933 184 K CB -0.124 32.427 32.500 0.085 0.000 0.717 184 K HN 0.265 nan 8.250 nan 0.000 0.442 185 A N 1.264 124.148 122.820 0.107 0.000 1.930 185 A HA -0.128 4.192 4.320 0.000 0.000 0.217 185 A C 2.065 179.821 177.584 0.287 0.000 1.175 185 A CA 0.997 53.124 52.037 0.150 0.000 0.627 185 A CB -0.431 18.555 19.000 -0.024 0.000 0.815 185 A HN 0.228 nan 8.150 nan 0.000 0.443 186 L N -0.137 121.212 121.223 0.211 0.000 2.046 186 L HA -0.089 4.251 4.340 0.000 0.000 0.208 186 L C 2.535 179.514 176.870 0.182 0.000 1.077 186 L CA 2.575 57.534 54.840 0.198 0.000 0.747 186 L CB -0.931 41.201 42.059 0.123 0.000 0.896 186 L HN 0.337 nan 8.230 nan 0.000 0.432 187 S N -0.720 115.088 115.700 0.180 0.000 2.370 187 S HA -0.204 4.267 4.470 0.000 0.000 0.226 187 S C 2.174 176.955 174.600 0.301 0.000 1.033 187 S CA 1.353 59.679 58.200 0.211 0.000 1.011 187 S CB -0.514 62.814 63.200 0.214 0.000 0.852 187 S HN 0.677 nan 8.310 nan 0.000 0.457 188 A N 0.236 123.243 122.820 0.311 0.000 1.908 188 A HA -0.131 4.189 4.320 0.000 0.000 0.218 188 A C 2.533 180.334 177.584 0.362 0.000 1.181 188 A CA 1.750 54.005 52.037 0.364 0.000 0.627 188 A CB -1.443 17.798 19.000 0.402 0.000 0.818 188 A HN 0.723 nan 8.150 nan 0.000 0.445 189 C N -0.681 118.813 119.300 0.322 0.000 2.425 189 C HA -0.073 4.387 4.460 0.000 0.000 0.277 189 C C 2.692 177.748 174.990 0.110 0.000 1.280 189 C CA 1.295 60.442 59.018 0.216 0.000 1.744 189 C CB -1.058 26.808 27.740 0.209 0.000 1.989 189 C HN 0.620 nan 8.230 nan 0.000 0.491 190 K N -0.467 119.961 120.400 0.046 0.000 2.147 190 K HA -0.130 4.190 4.320 0.000 0.000 0.205 190 K C 1.171 177.633 176.600 -0.230 0.000 1.049 190 K CA 1.514 57.720 56.287 -0.135 0.000 0.936 190 K CB -0.224 32.136 32.500 -0.233 0.000 0.722 190 K HN 0.581 nan 8.250 nan 0.000 0.446 191 Y N -0.423 119.923 120.300 0.078 0.000 2.461 191 Y HA 0.049 4.599 4.550 0.000 0.000 0.277 191 Y C 0.566 176.489 175.900 0.039 0.000 1.182 191 Y CA -0.063 58.066 58.100 0.049 0.000 1.276 191 Y CB -0.049 38.438 38.460 0.044 0.000 1.087 191 Y HN 0.067 nan 8.280 nan 0.000 0.519 192 H N 3.496 122.627 119.070 0.102 0.000 2.668 192 H HA 0.082 4.639 4.556 0.000 0.000 0.303 192 H C -1.705 173.631 175.328 0.013 0.000 1.074 192 H CA -2.037 54.044 56.048 0.056 0.000 1.406 192 H CB 1.746 31.516 29.762 0.013 0.000 1.442 192 H HN 0.074 nan 8.280 nan 0.000 0.482 193 P HA -0.146 nan 4.420 nan 0.000 0.218 193 P C 0.952 178.285 177.300 0.055 0.000 1.148 193 P CA 1.234 64.293 63.100 -0.068 0.000 0.822 193 P CB 0.541 32.161 31.700 -0.132 0.000 0.784 194 K N -0.405 120.141 120.400 0.243 0.000 2.097 194 K HA -0.025 4.295 4.320 0.000 0.000 0.205 194 K C 2.313 178.987 176.600 0.122 0.000 1.050 194 K CA 1.092 57.499 56.287 0.199 0.000 0.938 194 K CB -0.425 32.205 32.500 0.216 0.000 0.718 194 K HN 0.200 nan 8.250 nan 0.000 0.442 195 L N 0.474 121.786 121.223 0.148 0.000 2.127 195 L HA -0.041 4.299 4.340 0.000 0.000 0.203 195 L C 2.299 179.162 176.870 -0.011 0.000 1.080 195 L CA 0.654 55.502 54.840 0.014 0.000 0.768 195 L CB -0.352 41.683 42.059 -0.039 0.000 0.924 195 L HN 0.104 nan 8.230 nan 0.000 0.444 196 I N 0.199 120.771 120.570 0.004 0.000 2.264 196 I HA -0.313 3.858 4.170 0.000 0.000 0.248 196 I C 2.654 178.719 176.117 -0.087 0.000 1.111 196 I CA 1.405 62.676 61.300 -0.047 0.000 1.382 196 I CB -0.240 37.737 38.000 -0.038 0.000 1.060 196 I HN 0.390 nan 8.210 nan 0.000 0.418 197 E N 1.130 121.284 120.200 -0.077 0.000 2.110 197 E HA -0.277 4.073 4.350 0.000 0.000 0.193 197 E C 2.591 179.067 176.600 -0.206 0.000 0.988 197 E CA 1.553 57.851 56.400 -0.169 0.000 0.804 197 E CB 0.080 29.730 29.700 -0.082 0.000 0.745 197 E HN 0.469 nan 8.360 nan 0.000 0.458 198 R N 0.608 121.112 120.500 0.007 0.000 2.081 198 R HA -0.076 4.264 4.340 0.000 0.000 0.235 198 R C 2.307 178.659 176.300 0.087 0.000 1.131 198 R CA 1.472 57.665 56.100 0.155 0.000 0.960 198 R CB -1.637 28.697 30.300 0.056 0.000 0.856 198 R HN 0.183 nan 8.270 nan 0.000 0.436 199 V N 0.737 120.629 119.914 -0.035 0.000 2.548 199 V HA -0.091 4.029 4.120 0.000 0.000 0.249 199 V C 3.062 179.110 176.094 -0.076 0.000 1.055 199 V CA 2.588 64.857 62.300 -0.052 0.000 1.065 199 V CB -0.494 31.283 31.823 -0.078 0.000 0.681 199 V HN 0.732 nan 8.190 nan 0.000 0.462 200 K N -1.205 119.092 120.400 -0.171 0.000 2.281 200 K HA -0.222 4.098 4.320 0.000 0.000 0.203 200 K C 1.577 178.035 176.600 -0.236 0.000 1.046 200 K CA 2.133 58.274 56.287 -0.243 0.000 0.938 200 K CB -1.059 31.224 32.500 -0.361 0.000 0.737 200 K HN 0.787 nan 8.250 nan 0.000 0.458 201 Y N 0.818 121.096 120.300 -0.036 0.000 2.482 201 Y HA 0.106 4.657 4.550 0.000 0.000 0.270 201 Y C 1.855 177.733 175.900 -0.036 0.000 1.152 201 Y CA 0.570 58.650 58.100 -0.034 0.000 1.292 201 Y CB -0.010 38.429 38.460 -0.035 0.000 1.070 201 Y HN 0.425 nan 8.280 nan 0.000 0.528 202 T N -2.395 112.212 114.554 0.088 0.000 2.864 202 T HA 0.407 4.757 4.350 0.000 0.000 0.276 202 T C 0.755 175.459 174.700 0.006 0.000 1.006 202 T CA -0.874 61.248 62.100 0.037 0.000 0.970 202 T CB 1.362 70.238 68.868 0.013 0.000 1.420 202 T HN 0.091 nan 8.240 nan 0.000 0.601 203 R N -0.140 120.356 120.500 -0.006 0.000 2.507 203 R HA 0.489 4.830 4.340 0.000 0.000 0.298 203 R C 0.393 176.678 176.300 -0.024 0.000 0.999 203 R CA -0.367 55.724 56.100 -0.015 0.000 1.082 203 R CB 0.327 30.619 30.300 -0.013 0.000 1.246 203 R HN 0.726 nan 8.270 nan 0.000 0.553 204 A N 1.091 123.893 122.820 -0.030 0.000 2.401 204 A HA 0.132 4.452 4.320 0.000 0.000 0.259 204 A C 0.529 178.086 177.584 -0.045 0.000 1.103 204 A CA -0.420 51.593 52.037 -0.040 0.000 0.789 204 A CB 0.511 19.482 19.000 -0.048 0.000 1.035 204 A HN 0.216 nan 8.150 nan 0.000 0.491 205 E N 1.144 121.318 120.200 -0.044 0.000 2.208 205 E HA 0.009 4.359 4.350 0.000 0.000 0.193 205 E C 0.623 177.186 176.600 -0.062 0.000 0.988 205 E CA 1.302 57.674 56.400 -0.047 0.000 0.828 205 E CB -0.107 29.570 29.700 -0.039 0.000 0.763 205 E HN 0.694 nan 8.360 nan 0.000 0.478 206 S N -0.782 114.876 115.700 -0.069 0.000 2.638 206 S HA 0.522 4.992 4.470 0.000 0.000 0.274 206 S C -0.468 174.076 174.600 -0.092 0.000 1.157 206 S CA -1.074 57.072 58.200 -0.090 0.000 0.826 206 S CB 0.885 64.031 63.200 -0.090 0.000 1.139 206 S HN 0.027 nan 8.310 nan 0.000 0.474 207 I N 2.609 123.113 120.570 -0.110 0.000 2.452 207 I HA 0.309 4.479 4.170 0.000 0.000 0.287 207 I C 0.888 176.943 176.117 -0.104 0.000 1.079 207 I CA 0.230 61.462 61.300 -0.113 0.000 1.387 207 I CB 0.869 38.797 38.000 -0.119 0.000 1.404 207 I HN 0.880 nan 8.210 nan 0.000 0.522 208 T N 3.438 117.927 114.554 -0.108 0.000 2.942 208 T HA 0.462 4.812 4.350 0.000 0.000 0.289 208 T C 1.192 175.825 174.700 -0.111 0.000 1.044 208 T CA -0.876 61.170 62.100 -0.090 0.000 1.023 208 T CB 1.538 70.361 68.868 -0.074 0.000 1.123 208 T HN 0.548 nan 8.240 nan 0.000 0.512 209 I N -1.487 119.036 120.570 -0.079 0.000 2.493 209 I HA 0.072 4.243 4.170 0.000 0.000 0.254 209 I C 0.385 176.447 176.117 -0.092 0.000 1.160 209 I CA 0.620 61.874 61.300 -0.077 0.000 1.445 209 I CB -0.456 37.527 38.000 -0.029 0.000 1.086 209 I HN 0.428 nan 8.210 nan 0.000 0.433 213 K N 1.428 121.725 120.400 -0.172 0.000 2.009 213 K HA -0.117 4.204 4.320 0.000 0.000 0.210 213 K C 2.033 178.607 176.600 -0.044 0.000 1.049 213 K CA 2.094 58.355 56.287 -0.044 0.000 0.929 213 K CB -0.174 32.306 32.500 -0.033 0.000 0.714 213 K HN 0.386 nan 8.250 nan 0.000 0.440 214 A N 1.144 123.912 122.820 -0.087 0.000 1.877 214 A HA -0.165 4.155 4.320 0.000 0.000 0.216 214 A C 2.101 179.639 177.584 -0.078 0.000 1.186 214 A CA 1.273 53.268 52.037 -0.070 0.000 0.620 214 A CB -0.648 18.305 19.000 -0.078 0.000 0.822 214 A HN 0.258 nan 8.150 nan 0.000 0.443 215 L N -1.425 119.697 121.223 -0.169 0.000 2.012 215 L HA -0.131 4.210 4.340 0.000 0.000 0.210 215 L C 1.891 178.755 176.870 -0.010 0.000 1.073 215 L CA 1.808 56.538 54.840 -0.182 0.000 0.748 215 L CB -0.582 41.223 42.059 -0.424 0.000 0.891 215 L HN 0.621 nan 8.230 nan 0.000 0.431 216 W N 0.134 121.398 121.300 -0.061 0.000 3.290 216 W HA 0.242 4.902 4.660 0.000 0.000 0.287 216 W C 0.544 177.025 176.519 -0.063 0.000 1.288 216 W CA -0.162 57.142 57.345 -0.068 0.000 1.725 216 W CB -1.004 28.416 29.460 -0.066 0.000 1.103 216 W HN 0.278 nan 8.180 nan 0.000 0.670 217 E N 0.162 120.441 120.200 0.133 0.000 2.210 217 E HA -0.172 4.178 4.350 0.000 0.000 0.201 217 E C -0.694 175.942 176.600 0.060 0.000 1.339 217 E CA 0.185 56.623 56.400 0.064 0.000 0.699 217 E CB -1.560 28.162 29.700 0.036 0.000 1.126 217 E HN -0.151 nan 8.360 nan 0.000 0.355 218 V N 0.656 120.617 119.914 0.078 0.000 2.540 218 V HA 0.086 4.206 4.120 0.000 0.000 0.302 218 V C 1.461 177.579 176.094 0.040 0.000 1.035 218 V CA -0.162 62.170 62.300 0.054 0.000 0.873 218 V CB 1.747 33.614 31.823 0.073 0.000 0.992 218 V HN 0.358 nan 8.190 nan 0.000 0.428 219 E N 3.165 123.381 120.200 0.027 0.000 2.097 219 E HA -0.178 4.173 4.350 0.000 0.000 0.196 219 E C 0.628 177.239 176.600 0.017 0.000 1.000 219 E CA 1.590 58.003 56.400 0.021 0.000 0.804 219 E CB 0.368 30.082 29.700 0.024 0.000 0.740 219 E HN 0.769 nan 8.360 nan 0.000 0.454 220 E N -0.215 119.997 120.200 0.020 0.000 2.290 220 E HA 0.354 4.704 4.350 0.000 0.000 0.274 220 E C -1.438 175.180 176.600 0.029 0.000 0.889 220 E CA -0.489 55.922 56.400 0.017 0.000 0.760 220 E CB 1.392 31.097 29.700 0.008 0.000 1.206 220 E HN 0.104 nan 8.360 nan 0.000 0.419 221 I N 4.585 125.174 120.570 0.031 0.000 2.404 221 I HA 0.361 4.531 4.170 0.000 0.000 0.293 221 I C -0.270 175.854 176.117 0.011 0.000 0.992 221 I CA -1.077 60.251 61.300 0.047 0.000 1.149 221 I CB 1.620 39.665 38.000 0.075 0.000 1.315 221 I HN 0.314 nan 8.210 nan 0.000 0.446 222 V N 4.706 124.613 119.914 -0.012 0.000 2.680 222 V HA 0.647 4.768 4.120 0.000 0.000 0.309 222 V C -0.521 175.509 176.094 -0.107 0.000 1.052 222 V CA -0.625 61.634 62.300 -0.068 0.000 0.908 222 V CB 1.806 33.566 31.823 -0.105 0.000 1.001 222 V HN 0.385 nan 8.190 nan 0.000 0.431 223 V N 3.562 123.410 119.914 -0.111 0.000 2.417 223 V HA 0.693 4.814 4.120 0.000 0.000 0.291 223 V C 1.014 176.998 176.094 -0.183 0.000 1.024 223 V CA 0.148 62.385 62.300 -0.105 0.000 0.861 223 V CB 1.514 33.317 31.823 -0.033 0.000 0.985 223 V HN 1.212 nan 8.190 nan 0.000 0.436 224 G N 2.169 110.816 108.800 -0.255 0.000 2.530 224 G HA2 0.396 4.356 3.960 0.000 0.000 0.313 224 G HA3 0.396 4.356 3.960 0.000 0.000 0.313 224 G C 0.807 175.747 174.900 0.066 0.000 0.971 224 G CA 0.424 45.333 45.100 -0.319 0.000 1.237 224 G HN 0.865 nan 8.290 nan 0.000 0.446 225 T N -0.390 114.222 114.554 0.096 0.000 3.015 225 T HA 0.429 4.780 4.350 0.000 0.000 0.250 225 T C 1.436 176.229 174.700 0.155 0.000 1.057 225 T CA 0.502 62.670 62.100 0.113 0.000 1.066 225 T CB 0.276 69.180 68.868 0.061 0.000 0.959 225 T HN 0.660 nan 8.240 nan 0.000 0.488 226 A N 2.147 125.102 122.820 0.225 0.000 2.540 226 A HA 0.482 4.803 4.320 0.000 0.000 0.239 226 A C 0.364 178.052 177.584 0.172 0.000 1.061 226 A CA -0.121 52.034 52.037 0.196 0.000 0.758 226 A CB 0.041 19.190 19.000 0.248 0.000 0.991 226 A HN 0.548 nan 8.150 nan 0.000 0.502 227 R N 0.930 121.506 120.500 0.125 0.000 2.807 227 R HA 0.708 5.048 4.340 0.000 0.000 0.276 227 R C -1.503 174.912 176.300 0.191 0.000 0.979 227 R CA -0.767 55.420 56.100 0.145 0.000 0.928 227 R CB 2.314 32.674 30.300 0.099 0.000 1.191 227 R HN 0.476 nan 8.270 nan 0.000 0.471 228 V N 0.951 121.014 119.914 0.248 0.000 3.007 228 V HA 0.455 4.575 4.120 0.000 0.000 0.311 228 V C -0.314 175.928 176.094 0.246 0.000 1.120 228 V CA -1.065 61.376 62.300 0.234 0.000 0.980 228 V CB 2.060 33.956 31.823 0.122 0.000 1.033 228 V HN 0.978 nan 8.190 nan 0.000 0.429 229 A N 2.259 125.154 122.820 0.125 0.000 2.546 229 A HA 0.479 4.800 4.320 0.000 0.000 0.243 229 A C 0.318 177.825 177.584 -0.129 0.000 1.063 229 A CA 0.627 52.546 52.037 -0.197 0.000 0.757 229 A CB -0.150 18.723 19.000 -0.211 0.000 0.991 229 A HN 0.786 nan 8.150 nan 0.000 0.503 230 T N 1.689 116.139 114.554 -0.174 0.000 2.841 230 T HA 0.659 5.009 4.350 0.000 0.000 0.283 230 T C 0.616 175.249 174.700 -0.111 0.000 1.000 230 T CA 0.808 62.854 62.100 -0.091 0.000 0.977 230 T CB 1.309 70.153 68.868 -0.039 0.000 0.979 230 T HN 2.270 nan 8.240 nan 0.000 0.446 231 G N 1.882 110.637 108.800 -0.075 0.000 2.752 231 G HA2 0.015 3.975 3.960 0.000 0.000 0.234 231 G HA3 0.015 3.975 3.960 0.000 0.000 0.234 231 G C 0.943 175.794 174.900 -0.081 0.000 1.367 231 G CA 0.023 45.083 45.100 -0.066 0.000 0.879 231 G HN 1.073 nan 8.290 nan 0.000 0.563 232 A N -1.159 121.622 122.820 -0.065 0.000 1.935 232 A HA 0.428 4.748 4.320 0.000 0.000 0.214 232 A C 2.257 179.797 177.584 -0.073 0.000 1.178 232 A CA 2.248 54.248 52.037 -0.062 0.000 0.640 232 A CB -1.179 17.795 19.000 -0.043 0.000 0.825 232 A HN 2.251 nan 8.150 nan 0.000 0.447 233 N N 0.979 119.635 118.700 -0.073 0.000 2.185 233 N HA 0.129 4.869 4.740 0.000 0.000 0.243 233 N C 0.803 176.249 175.510 -0.107 0.000 1.276 233 N CA 1.083 54.091 53.050 -0.069 0.000 0.941 233 N CB -0.544 37.916 38.487 -0.046 0.000 1.129 233 N HN 0.458 nan 8.380 nan 0.000 0.417 234 D N -1.669 118.672 120.400 -0.099 0.000 2.440 234 D HA 0.238 4.879 4.640 0.000 0.000 0.216 234 D C -0.251 175.938 176.300 -0.186 0.000 1.150 234 D CA -0.194 53.734 54.000 -0.121 0.000 0.832 234 D CB -0.278 40.509 40.800 -0.021 0.000 0.992 234 D HN 0.309 nan 8.370 nan 0.000 0.502 235 S N -0.057 115.526 115.700 -0.195 0.000 2.592 235 S HA 0.500 4.971 4.470 0.000 0.000 0.271 235 S C -0.486 173.911 174.600 -0.338 0.000 1.326 235 S CA -0.308 57.809 58.200 -0.138 0.000 1.024 235 S CB 0.481 63.643 63.200 -0.063 0.000 0.921 235 S HN 0.129 nan 8.310 nan 0.000 0.527 236 F N 0.298 120.261 119.950 0.021 0.000 2.547 236 F HA 0.593 5.120 4.527 0.000 0.000 0.316 236 F C 0.641 176.460 175.800 0.032 0.000 1.121 236 F CA -0.559 57.457 58.000 0.027 0.000 0.911 236 F CB 1.962 40.981 39.000 0.032 0.000 1.179 236 F HN 0.682 nan 8.300 nan 0.000 0.443 237 G N 1.280 110.202 108.800 0.204 0.000 2.420 237 G HA2 0.433 4.394 3.960 0.000 0.000 0.331 237 G HA3 0.433 4.394 3.960 0.000 0.000 0.331 237 G C -1.355 173.629 174.900 0.141 0.000 1.168 237 G CA -0.686 44.495 45.100 0.136 0.000 0.936 237 G HN 0.428 nan 8.290 nan 0.000 0.479 238 D N 1.273 121.741 120.400 0.114 0.000 2.401 238 D HA 0.077 4.718 4.640 0.000 0.000 0.254 238 D C 1.743 178.086 176.300 0.071 0.000 1.192 238 D CA -0.291 53.779 54.000 0.116 0.000 0.885 238 D CB 1.924 42.796 40.800 0.120 0.000 1.147 238 D HN -0.001 nan 8.370 nan 0.000 0.478 239 V N 2.194 122.142 119.914 0.056 0.000 2.332 239 V HA -0.219 3.901 4.120 0.000 0.000 0.248 239 V C 1.277 177.156 176.094 -0.357 0.000 1.055 239 V CA 1.364 63.568 62.300 -0.159 0.000 1.038 239 V CB -0.337 31.358 31.823 -0.213 0.000 0.651 239 V HN 0.686 nan 8.190 nan 0.000 0.450 240 W N -0.077 121.220 121.300 -0.005 0.000 3.388 240 W HA 0.529 5.189 4.660 0.000 0.000 0.324 240 W C 1.530 178.039 176.519 -0.016 0.000 1.250 240 W CA 0.542 57.874 57.345 -0.021 0.000 1.809 240 W CB -0.663 28.790 29.460 -0.010 0.000 1.083 240 W HN 0.394 nan 8.180 nan 0.000 0.685 241 G N 2.490 111.354 108.800 0.107 0.000 2.578 241 G HA2 -0.321 3.640 3.960 0.000 0.000 0.284 241 G HA3 -0.321 3.640 3.960 0.000 0.000 0.284 241 G C -1.578 173.372 174.900 0.083 0.000 1.283 241 G CA 0.265 45.406 45.100 0.068 0.000 0.944 241 G HN 0.082 nan 8.290 nan 0.000 0.558 242 P HA 0.263 nan 4.420 nan 0.000 0.263 242 P C -0.466 176.815 177.300 -0.032 0.000 1.448 242 P CA 0.153 63.263 63.100 0.017 0.000 0.983 242 P CB 0.256 31.959 31.700 0.004 0.000 1.481 243 D N -0.104 120.298 120.400 0.002 0.000 2.388 243 D HA 0.342 4.982 4.640 0.000 0.000 0.254 243 D C 0.079 176.338 176.300 -0.068 0.000 1.111 243 D CA -0.480 53.497 54.000 -0.039 0.000 0.993 243 D CB 1.861 42.687 40.800 0.044 0.000 1.118 243 D HN -0.180 nan 8.370 nan 0.000 0.502 244 V N 0.487 120.324 119.914 -0.128 0.000 2.735 244 V HA 0.529 4.649 4.120 0.000 0.000 0.310 244 V C -1.163 174.964 176.094 0.055 0.000 1.061 244 V CA -0.917 61.315 62.300 -0.114 0.000 0.913 244 V CB 2.419 34.010 31.823 -0.386 0.000 1.005 244 V HN 0.636 nan 8.190 nan 0.000 0.428 245 W N 4.847 126.077 121.300 -0.117 0.000 3.138 245 W HA 0.801 5.461 4.660 0.000 0.000 0.331 245 W C -2.285 174.156 176.519 -0.129 0.000 1.166 245 W CA -0.563 56.718 57.345 -0.107 0.000 1.212 245 W CB 1.607 31.024 29.460 -0.072 0.000 1.399 245 W HN 0.440 nan 8.180 nan 0.000 0.514 246 L N 4.775 125.376 121.223 -1.036 0.000 2.370 246 L HA 1.029 5.369 4.340 0.000 0.000 0.266 246 L C 0.292 176.092 176.870 -1.783 0.000 1.002 246 L CA -0.477 53.733 54.840 -1.051 0.000 0.818 246 L CB 2.345 44.047 42.059 -0.594 0.000 1.325 246 L HN 0.651 nan 8.230 nan 0.000 0.418 247 G N 0.087 108.123 108.800 -1.273 0.000 2.547 247 G HA2 0.331 4.291 3.960 0.000 0.000 0.291 247 G HA3 0.331 4.291 3.960 0.000 0.000 0.291 247 G C -2.443 172.292 174.900 -0.275 0.000 1.471 247 G CA -0.565 44.014 45.100 -0.868 0.000 0.798 247 G HN 0.322 nan 8.290 nan 0.000 0.504 248 Y N 1.577 121.789 120.300 -0.147 0.000 2.425 248 Y HA 0.589 5.140 4.550 0.000 0.000 0.347 248 Y C -0.506 175.444 175.900 0.082 0.000 0.976 248 Y CA -0.560 57.525 58.100 -0.025 0.000 1.190 248 Y CB 0.974 39.424 38.460 -0.017 0.000 1.136 248 Y HN 0.308 nan 8.280 nan 0.000 0.517 249 V N 5.908 125.432 119.914 -0.650 0.000 2.448 249 V HA 0.238 4.358 4.120 0.000 0.000 0.295 249 V C 0.075 175.743 176.094 -0.711 0.000 1.025 249 V CA -1.090 60.909 62.300 -0.502 0.000 0.859 249 V CB 1.571 33.294 31.823 -0.167 0.000 0.988 249 V HN 0.826 nan 8.190 nan 0.000 0.431 250 S N 2.645 118.031 115.700 -0.523 0.000 2.575 250 S HA -0.039 4.432 4.470 0.000 0.000 0.295 250 S C 0.881 175.427 174.600 -0.090 0.000 1.267 250 S CA -0.191 57.879 58.200 -0.216 0.000 1.074 250 S CB 0.073 63.281 63.200 0.013 0.000 0.829 250 S HN 0.753 nan 8.310 nan 0.000 0.497 251 D N 2.825 123.210 120.400 -0.025 0.000 2.349 251 D HA 0.001 4.641 4.640 0.000 0.000 0.224 251 D C 0.444 176.776 176.300 0.054 0.000 1.029 251 D CA 0.218 54.229 54.000 0.018 0.000 0.879 251 D CB -0.335 40.489 40.800 0.040 0.000 0.906 251 D HN 0.534 nan 8.370 nan 0.000 0.528 252 N N 2.292 121.041 118.700 0.082 0.000 2.315 252 N HA -0.070 4.671 4.740 0.000 0.000 0.270 252 N C -1.503 174.050 175.510 0.072 0.000 1.329 252 N CA -0.708 52.395 53.050 0.089 0.000 0.860 252 N CB 1.285 39.840 38.487 0.114 0.000 1.095 252 N HN 0.010 nan 8.380 nan 0.000 0.487 253 P HA -0.033 nan 4.420 nan 0.000 0.230 253 P C -0.199 177.128 177.300 0.044 0.000 1.158 253 P CA 0.930 64.058 63.100 0.046 0.000 0.769 253 P CB 0.377 32.098 31.700 0.036 0.000 0.807 254 D N 0.217 120.644 120.400 0.045 0.000 2.456 254 D HA 0.269 4.910 4.640 0.000 0.000 0.287 254 D C -2.556 173.764 176.300 0.033 0.000 1.186 254 D CA -2.721 51.298 54.000 0.032 0.000 0.916 254 D CB 0.257 41.071 40.800 0.024 0.000 1.029 254 D HN -0.022 nan 8.370 nan 0.000 0.498 255 P HA 0.104 nan 4.420 nan 0.000 0.266 255 P C -0.757 176.492 177.300 -0.086 0.000 1.195 255 P CA -0.134 63.005 63.100 0.065 0.000 0.768 255 P CB 0.906 32.700 31.700 0.158 0.000 0.838 256 S N 1.645 117.243 115.700 -0.169 0.000 2.532 256 S HA 0.271 4.741 4.470 0.000 0.000 0.299 256 S C 0.940 175.168 174.600 -0.620 0.000 1.105 256 S CA -0.739 57.287 58.200 -0.290 0.000 1.018 256 S CB 0.924 64.055 63.200 -0.114 0.000 1.021 256 S HN 0.253 nan 8.310 nan 0.000 0.483 257 V N 2.613 122.097 119.914 -0.717 0.000 3.078 257 V HA 0.073 4.194 4.120 0.000 0.000 0.265 257 V C 1.365 177.393 176.094 -0.111 0.000 1.122 257 V CA 1.676 63.528 62.300 -0.746 0.000 1.141 257 V CB -0.924 30.423 31.823 -0.794 0.000 0.735 257 V HN 0.886 nan 8.190 nan 0.000 0.498 258 E N 0.651 120.825 120.200 -0.044 0.000 2.478 258 E HA 0.074 4.424 4.350 0.000 0.000 0.194 258 E C 0.861 177.623 176.600 0.269 0.000 1.045 258 E CA 0.154 56.661 56.400 0.179 0.000 0.868 258 E CB 0.266 30.021 29.700 0.091 0.000 0.885 258 E HN 0.823 nan 8.360 nan 0.000 0.505 259 E N 1.973 122.227 120.200 0.088 0.000 2.174 259 E HA 0.150 4.500 4.350 0.000 0.000 0.282 259 E C -2.529 173.659 176.600 -0.686 0.000 0.992 259 E CA -2.979 53.324 56.400 -0.162 0.000 0.803 259 E CB 0.893 30.592 29.700 -0.002 0.000 1.090 259 E HN -0.246 nan 8.360 nan 0.000 0.396 260 P HA -0.111 nan 4.420 nan 0.000 0.257 260 P C -1.197 175.627 177.300 -0.793 0.000 1.162 260 P CA 0.621 62.445 63.100 -2.126 0.000 0.762 260 P CB 0.616 30.923 31.700 -2.323 0.000 0.753 261 S N 2.856 118.335 115.700 -0.369 0.000 2.578 261 S HA 0.306 4.776 4.470 0.000 0.000 0.272 261 S C 0.195 174.936 174.600 0.236 0.000 1.145 261 S CA -0.683 57.544 58.200 0.044 0.000 0.835 261 S CB 0.049 63.029 63.200 -0.367 0.000 1.104 261 S HN 0.250 nan 8.310 nan 0.000 0.458 262 F N 3.229 123.232 119.950 0.089 0.000 2.134 262 F HA 0.374 4.902 4.527 0.000 0.000 0.299 262 F C 0.920 176.708 175.800 -0.021 0.000 1.097 262 F CA 2.062 60.129 58.000 0.110 0.000 1.264 262 F CB -0.353 38.737 39.000 0.149 0.000 1.001 262 F HN 0.802 nan 8.300 nan 0.000 0.479 263 G N -2.093 106.517 108.800 -0.317 0.000 2.677 263 G HA2 0.489 4.449 3.960 0.000 0.000 0.291 263 G HA3 0.489 4.449 3.960 0.000 0.000 0.291 263 G C -2.381 172.312 174.900 -0.346 0.000 1.435 263 G CA -0.603 44.265 45.100 -0.386 0.000 0.826 263 G HN 0.023 nan 8.290 nan 0.000 0.491 264 Y N -0.954 119.558 120.300 0.353 0.000 2.562 264 Y HA 0.553 5.104 4.550 0.000 0.000 0.345 264 Y C 0.217 176.375 175.900 0.429 0.000 1.045 264 Y CA -0.770 57.555 58.100 0.375 0.000 1.028 264 Y CB 2.630 41.306 38.460 0.359 0.000 1.297 264 Y HN 0.450 nan 8.280 nan 0.000 0.463 265 T N 3.084 117.961 114.554 0.538 0.000 2.747 265 T HA 0.227 4.577 4.350 0.000 0.000 0.301 265 T C -0.880 174.004 174.700 0.307 0.000 0.952 265 T CA -0.326 61.995 62.100 0.369 0.000 0.983 265 T CB -0.635 68.459 68.868 0.377 0.000 0.930 265 T HN 0.197 nan 8.240 nan 0.000 0.494 266 Y N 3.263 123.536 120.300 -0.044 0.000 2.496 266 Y HA 0.287 4.837 4.550 0.000 0.000 0.334 266 Y C 0.736 176.527 175.900 -0.181 0.000 1.080 266 Y CA -0.609 57.369 58.100 -0.204 0.000 1.355 266 Y CB 0.306 38.482 38.460 -0.474 0.000 1.193 266 Y HN 0.552 nan 8.280 nan 0.000 0.523 267 Q N 3.136 122.879 119.800 -0.095 0.000 2.331 267 Q HA 0.459 4.799 4.340 0.000 0.000 0.272 267 Q C -1.238 174.620 176.000 -0.237 0.000 1.062 267 Q CA -0.900 54.822 55.803 -0.135 0.000 0.806 267 Q CB 1.490 30.187 28.738 -0.068 0.000 1.312 267 Q HN 0.486 nan 8.270 nan 0.000 0.431 268 I N 2.763 123.094 120.570 -0.398 0.000 2.710 268 I HA -0.031 4.139 4.170 0.000 0.000 0.286 268 I C 0.713 176.631 176.117 -0.332 0.000 1.181 268 I CA 0.604 61.593 61.300 -0.518 0.000 1.430 268 I CB 0.403 37.845 38.000 -0.930 0.000 1.367 268 I HN 0.825 nan 8.210 nan 0.000 0.577 269 E N 4.118 124.206 120.200 -0.185 0.000 2.558 269 E HA 0.134 4.484 4.350 0.000 0.000 0.255 269 E C 1.117 177.740 176.600 0.039 0.000 0.968 269 E CA 0.937 57.298 56.400 -0.065 0.000 0.939 269 E CB 0.283 29.955 29.700 -0.046 0.000 0.921 269 E HN 0.882 nan 8.360 nan 0.000 0.477 270 G N 3.921 112.765 108.800 0.074 0.000 2.217 270 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 270 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 270 G C 0.004 175.022 174.900 0.196 0.000 0.990 270 G CA 0.221 45.398 45.100 0.128 0.000 0.627 270 G HN 0.769 nan 8.290 nan 0.000 0.522 271 H N 2.230 121.298 119.070 -0.003 0.000 2.562 271 H HA 0.337 4.894 4.556 0.000 0.000 0.352 271 H C -1.998 173.325 175.328 -0.008 0.000 1.125 271 H CA -1.078 54.970 56.048 -0.001 0.000 1.379 271 H CB 1.470 31.227 29.762 -0.009 0.000 1.464 271 H HN 0.207 nan 8.280 nan 0.000 0.563 272 P HA 0.145 nan 4.420 nan 0.000 0.278 272 P C -0.720 176.529 177.300 -0.085 0.000 1.238 272 P CA -0.150 62.931 63.100 -0.031 0.000 0.794 272 P CB 1.262 32.941 31.700 -0.034 0.000 0.955 273 L N 1.985 123.088 121.223 -0.200 0.000 2.385 273 L HA 0.475 4.816 4.340 0.000 0.000 0.273 273 L C -0.345 176.476 176.870 -0.081 0.000 0.990 273 L CA -1.138 53.619 54.840 -0.138 0.000 0.821 273 L CB 2.391 44.324 42.059 -0.210 0.000 1.279 273 L HN 0.077 nan 8.230 nan 0.000 0.412 274 V N 2.267 122.173 119.914 -0.014 0.000 2.459 274 V HA 0.339 4.459 4.120 0.000 0.000 0.295 274 V C -0.076 176.063 176.094 0.076 0.000 1.029 274 V CA -0.740 61.580 62.300 0.033 0.000 0.874 274 V CB 1.852 33.693 31.823 0.031 0.000 0.985 274 V HN 0.703 nan 8.190 nan 0.000 0.438 275 E N 1.859 122.127 120.200 0.113 0.000 2.319 275 E HA 0.437 4.787 4.350 0.000 0.000 0.268 275 E C -0.308 176.393 176.600 0.169 0.000 1.050 275 E CA -0.675 55.798 56.400 0.123 0.000 0.878 275 E CB 1.881 31.653 29.700 0.121 0.000 1.066 275 E HN 0.665 nan 8.360 nan 0.000 0.406 276 V N 0.385 120.376 119.914 0.128 0.000 2.872 276 V HA 0.152 4.272 4.120 0.000 0.000 0.307 276 V C -1.967 174.160 176.094 0.055 0.000 1.072 276 V CA -1.340 61.023 62.300 0.107 0.000 1.148 276 V CB -0.230 31.643 31.823 0.084 0.000 0.954 276 V HN 0.580 nan 8.190 nan 0.000 0.490 277 P HA 0.377 nan 4.420 nan 0.000 0.276 277 P C -1.395 175.990 177.300 0.141 0.000 1.252 277 P CA -0.080 62.851 63.100 -0.281 0.000 0.802 277 P CB 0.740 31.966 31.700 -0.790 0.000 1.035 278 Y N -1.983 118.375 120.300 0.096 0.000 2.545 278 Y HA 0.545 5.095 4.550 0.000 0.000 0.348 278 Y C -0.992 174.921 175.900 0.021 0.000 1.002 278 Y CA -1.671 56.504 58.100 0.125 0.000 1.039 278 Y CB 1.168 39.645 38.460 0.028 0.000 1.271 278 Y HN 0.471 nan 8.280 nan 0.000 0.467 279 W N 5.318 126.452 121.300 -0.277 0.000 2.335 279 W HA 0.306 4.967 4.660 0.000 0.000 0.306 279 W C -1.260 175.119 176.519 -0.234 0.000 1.216 279 W CA -0.255 56.655 57.345 -0.724 0.000 1.237 279 W CB 1.431 30.225 29.460 -1.110 0.000 1.243 279 W HN 0.787 nan 8.180 nan 0.000 0.493 280 D N 5.027 124.898 120.400 -0.883 0.000 2.373 280 D HA 0.008 4.648 4.640 0.000 0.000 0.227 280 D C 0.644 176.268 176.300 -1.126 0.000 1.091 280 D CA -0.027 53.575 54.000 -0.664 0.000 0.840 280 D CB 0.775 41.334 40.800 -0.402 0.000 1.060 280 D HN 0.378 nan 8.370 nan 0.000 0.502 281 N N 3.324 121.580 118.700 -0.740 0.000 2.494 281 N HA -0.064 4.676 4.740 0.000 0.000 0.182 281 N C 0.849 176.195 175.510 -0.274 0.000 1.076 281 N CA 0.394 53.171 53.050 -0.455 0.000 0.908 281 N CB 0.269 38.751 38.487 -0.007 0.000 0.967 281 N HN 0.394 nan 8.380 nan 0.000 0.449 282 N N 0.349 118.894 118.700 -0.258 0.000 2.148 282 N HA -0.016 4.724 4.740 0.000 0.000 0.186 282 N C 1.412 176.808 175.510 -0.190 0.000 1.031 282 N CA 1.232 54.183 53.050 -0.166 0.000 0.848 282 N CB -0.630 37.783 38.487 -0.123 0.000 1.005 282 N HN 0.184 nan 8.380 nan 0.000 0.427 283 A N 0.807 123.472 122.820 -0.259 0.000 2.167 283 A HA 0.013 4.334 4.320 0.000 0.000 0.214 283 A C 0.389 177.790 177.584 -0.305 0.000 1.151 283 A CA 0.346 52.239 52.037 -0.239 0.000 0.735 283 A CB -0.111 18.750 19.000 -0.231 0.000 0.802 283 A HN 0.101 nan 8.150 nan 0.000 0.467 284 K N 0.131 120.234 120.400 -0.495 0.000 3.148 284 K HA -0.123 4.198 4.320 0.000 0.000 0.267 284 K C -0.622 175.637 176.600 -0.570 0.000 0.996 284 K CA 1.071 57.026 56.287 -0.552 0.000 0.737 284 K CB -2.302 30.133 32.500 -0.108 0.000 1.308 284 K HN 0.509 nan 8.250 nan 0.000 0.470 285 S N -1.086 114.081 115.700 -0.890 0.000 2.588 285 S HA 0.587 5.058 4.470 0.000 0.000 0.275 285 S C -0.701 173.584 174.600 -0.525 0.000 1.130 285 S CA -0.934 57.009 58.200 -0.429 0.000 0.855 285 S CB 1.242 64.313 63.200 -0.215 0.000 1.116 285 S HN 0.305 nan 8.310 nan 0.000 0.472 286 W N 2.008 123.276 121.300 -0.053 0.000 2.351 286 W HA 0.587 5.248 4.660 0.000 0.000 0.311 286 W C -0.517 175.826 176.519 -0.293 0.000 1.168 286 W CA -0.442 56.844 57.345 -0.100 0.000 1.200 286 W CB 0.587 30.051 29.460 0.008 0.000 1.221 286 W HN 0.253 nan 8.180 nan 0.000 0.519 287 I N 4.261 124.611 120.570 -0.367 0.000 2.436 287 I HA 0.241 4.412 4.170 0.000 0.000 0.289 287 I C -1.095 174.745 176.117 -0.462 0.000 1.010 287 I CA -2.049 58.967 61.300 -0.474 0.000 1.098 287 I CB 0.916 38.367 38.000 -0.914 0.000 1.266 287 I HN 0.318 nan 8.210 nan 0.000 0.434 288 Y N 3.385 123.624 120.300 -0.103 0.000 2.328 288 Y HA 0.571 5.121 4.550 0.000 0.000 0.333 288 Y C 1.051 176.949 175.900 -0.004 0.000 0.958 288 Y CA -0.824 57.262 58.100 -0.022 0.000 1.167 288 Y CB 1.759 40.212 38.460 -0.011 0.000 1.151 288 Y HN 0.676 nan 8.280 nan 0.000 0.470 289 G N 2.403 111.304 108.800 0.167 0.000 2.378 289 G HA2 0.431 4.391 3.960 0.000 0.000 0.255 289 G HA3 0.431 4.391 3.960 0.000 0.000 0.255 289 G C -0.903 174.052 174.900 0.093 0.000 1.270 289 G CA -0.254 44.923 45.100 0.128 0.000 0.876 289 G HN 0.443 nan 8.290 nan 0.000 0.521 290 V N 1.846 121.791 119.914 0.053 0.000 2.487 290 V HA 0.541 4.661 4.120 0.000 0.000 0.298 290 V C 0.003 176.088 176.094 -0.016 0.000 1.028 290 V CA -0.719 61.583 62.300 0.004 0.000 0.860 290 V CB 1.875 33.689 31.823 -0.015 0.000 0.991 290 V HN 0.731 nan 8.190 nan 0.000 0.427 291 S N 2.825 118.477 115.700 -0.080 0.000 2.502 291 S HA 0.589 5.059 4.470 0.000 0.000 0.304 291 S C -0.790 173.733 174.600 -0.128 0.000 1.097 291 S CA -0.441 57.701 58.200 -0.096 0.000 1.045 291 S CB 1.428 64.508 63.200 -0.200 0.000 1.019 291 S HN 0.860 nan 8.310 nan 0.000 0.481 292 D N 2.199 122.658 120.400 0.097 0.000 2.714 292 D HA 0.161 4.801 4.640 0.000 0.000 0.264 292 D C -1.443 175.004 176.300 0.245 0.000 1.231 292 D CA -0.336 53.781 54.000 0.195 0.000 0.802 292 D CB 0.323 41.151 40.800 0.048 0.000 1.319 292 D HN 0.303 nan 8.370 nan 0.000 0.528 293 D N 1.586 122.228 120.400 0.404 0.000 2.339 293 D HA 0.289 4.930 4.640 0.000 0.000 0.256 293 D C 0.291 176.574 176.300 -0.028 0.000 1.214 293 D CA 0.200 54.283 54.000 0.138 0.000 0.877 293 D CB 0.693 41.573 40.800 0.135 0.000 1.111 293 D HN 0.530 nan 8.370 nan 0.000 0.478 294 N N -0.743 117.966 118.700 0.016 0.000 2.823 294 N HA 0.530 5.270 4.740 0.000 0.000 0.251 294 N C -1.541 173.995 175.510 0.044 0.000 1.392 294 N CA -0.902 52.151 53.050 0.005 0.000 0.864 294 N CB 2.138 40.638 38.487 0.022 0.000 1.481 294 N HN 0.038 nan 8.380 nan 0.000 0.508 295 T N 0.449 115.023 114.554 0.034 0.000 3.071 295 T HA 0.518 4.868 4.350 0.000 0.000 0.311 295 T C -3.031 171.637 174.700 -0.054 0.000 1.042 295 T CA -1.374 60.725 62.100 -0.002 0.000 1.028 295 T CB 1.172 70.034 68.868 -0.010 0.000 1.068 295 T HN 0.422 nan 8.240 nan 0.000 0.451 296 P HA 0.453 nan 4.420 nan 0.000 0.268 296 P C -1.476 175.615 177.300 -0.348 0.000 1.205 296 P CA -0.209 62.688 63.100 -0.340 0.000 0.771 296 P CB 0.548 31.750 31.700 -0.829 0.000 0.858 297 A N 3.553 126.250 122.820 -0.205 0.000 2.422 297 A HA 0.532 4.852 4.320 0.000 0.000 0.302 297 A C -1.138 176.458 177.584 0.020 0.000 1.041 297 A CA -0.774 51.125 52.037 -0.230 0.000 0.708 297 A CB 0.864 19.480 19.000 -0.640 0.000 1.257 297 A HN 0.558 nan 8.150 nan 0.000 0.414 298 L N 2.986 124.164 121.223 -0.075 0.000 2.261 298 L HA 0.307 4.647 4.340 0.000 0.000 0.289 298 L C 1.211 177.952 176.870 -0.216 0.000 1.059 298 L CA 0.070 54.786 54.840 -0.208 0.000 0.816 298 L CB 1.237 43.152 42.059 -0.241 0.000 1.191 298 L HN 0.954 nan 8.230 nan 0.000 0.431 299 S N 1.752 117.345 115.700 -0.178 0.000 2.497 299 S HA 0.347 4.818 4.470 0.000 0.000 0.221 299 S C 0.645 175.263 174.600 0.030 0.000 1.037 299 S CA 0.149 58.311 58.200 -0.063 0.000 0.920 299 S CB 0.649 63.972 63.200 0.205 0.000 0.800 299 S HN 0.615 nan 8.310 nan 0.000 0.505 303 A N 0.653 123.488 122.820 0.025 0.000 2.278 303 A HA 0.620 4.941 4.320 0.000 0.000 0.212 303 A C 0.903 178.590 177.584 0.172 0.000 1.213 303 A CA 0.844 52.913 52.037 0.053 0.000 0.840 303 A CB -0.320 18.785 19.000 0.176 0.000 0.866 303 A HN 0.297 nan 8.150 nan 0.000 0.489 304 G N -2.182 106.792 108.800 0.290 0.000 2.658 304 G HA2 0.532 4.493 3.960 0.000 0.000 0.292 304 G HA3 0.532 4.493 3.960 0.000 0.000 0.292 304 G C -1.700 173.326 174.900 0.209 0.000 1.320 304 G CA -0.594 44.557 45.100 0.085 0.000 0.933 304 G HN 0.213 nan 8.290 nan 0.000 0.476 305 Y N -0.054 119.994 120.300 -0.421 0.000 2.390 305 Y HA 0.540 5.091 4.550 0.000 0.000 0.324 305 Y C -1.703 173.852 175.900 -0.576 0.000 1.151 305 Y CA -0.964 56.900 58.100 -0.395 0.000 1.053 305 Y CB 2.001 40.247 38.460 -0.356 0.000 1.277 305 Y HN 0.613 nan 8.280 nan 0.000 0.432 306 L N 7.204 128.025 121.223 -0.670 0.000 2.296 306 L HA 0.662 5.002 4.340 0.000 0.000 0.286 306 L C -1.344 175.377 176.870 -0.248 0.000 1.023 306 L CA -0.352 54.250 54.840 -0.397 0.000 0.812 306 L CB 0.957 42.641 42.059 -0.624 0.000 1.223 306 L HN 0.602 nan 8.230 nan 0.000 0.421 307 I N 5.081 125.602 120.570 -0.081 0.000 2.388 307 I HA 0.288 4.458 4.170 0.000 0.000 0.281 307 I C -0.081 175.957 176.117 -0.133 0.000 1.046 307 I CA -0.393 60.854 61.300 -0.089 0.000 1.187 307 I CB 0.732 38.660 38.000 -0.120 0.000 1.351 307 I HN 0.589 nan 8.210 nan 0.000 0.472 308 E N 5.437 125.573 120.200 -0.106 0.000 2.338 308 E HA 0.094 4.444 4.350 0.000 0.000 0.272 308 E C -0.390 176.152 176.600 -0.097 0.000 1.029 308 E CA -0.167 56.185 56.400 -0.081 0.000 0.872 308 E CB 0.637 30.306 29.700 -0.050 0.000 1.015 308 E HN 0.477 nan 8.360 nan 0.000 0.417 309 D N 1.040 121.386 120.400 -0.090 0.000 3.090 309 D HA -0.237 4.403 4.640 0.000 0.000 0.215 309 D C 0.862 177.094 176.300 -0.113 0.000 1.140 309 D CA 0.985 54.942 54.000 -0.072 0.000 0.937 309 D CB -1.426 39.354 40.800 -0.033 0.000 1.108 309 D HN 0.569 nan 8.370 nan 0.000 0.420 310 A N 0.354 123.018 122.820 -0.259 0.000 1.940 310 A HA 0.091 4.411 4.320 0.000 0.000 0.219 310 A C 2.302 179.769 177.584 -0.194 0.000 1.176 310 A CA 2.161 53.914 52.037 -0.472 0.000 0.631 310 A CB -0.462 17.822 19.000 -1.193 0.000 0.814 310 A HN 0.423 nan 8.150 nan 0.000 0.446 311 G N -1.256 107.478 108.800 -0.110 0.000 3.141 311 G HA2 0.405 4.365 3.960 0.000 0.000 0.218 311 G HA3 0.405 4.365 3.960 0.000 0.000 0.218 311 G C 0.420 175.350 174.900 0.050 0.000 1.170 311 G CA -0.377 44.739 45.100 0.026 0.000 0.769 311 G HN 0.360 nan 8.290 nan 0.000 0.546 312 L N 0.731 121.972 121.223 0.030 0.000 2.439 312 L HA 0.296 4.636 4.340 0.000 0.000 0.261 312 L C -1.937 174.965 176.870 0.054 0.000 1.153 312 L CA -1.954 52.909 54.840 0.037 0.000 0.808 312 L CB 1.142 43.214 42.059 0.022 0.000 1.126 312 L HN -0.097 nan 8.230 nan 0.000 0.460 313 P HA 0.017 nan 4.420 nan 0.000 0.266 313 P C -0.521 176.808 177.300 0.047 0.000 1.195 313 P CA -0.111 63.016 63.100 0.044 0.000 0.768 313 P CB 0.513 32.231 31.700 0.029 0.000 0.838 314 A N 0.000 122.851 122.820 0.052 0.000 2.254 314 A HA 0.000 4.320 4.320 0.000 0.000 0.244 314 A CA 0.000 52.070 52.037 0.055 0.000 0.836 314 A CB 0.000 19.034 19.000 0.056 0.000 0.831 314 A HN 0.000 nan 8.150 nan 0.000 0.486