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 3nrb_1_B DATA FIRST_RESID 5 DATA SEQUENCE NQYVLSLACQ DAPGIVSEVS TFLFNNGANI VEAEQFNDED SSKFFXRVSV DATA SEQUENCE EIPVAGVNDF NSAFGKVVEK YNAEWWFRPR TDRKKVVIXV SKFDHCLGDL DATA SEQUENCE LYRHRLGELD XEVVGIISNH PREALSVSLV GDIPFHYLPV TPATKAAQES DATA SEQUENCE QIKNIVTQSQ ADLIVLARYX QILSDDLSAF LSGRCINIHH SFLPGFKGAK DATA SEQUENCE PYHQAHTRGV KLIGATAHFV TADLXXGPII AQDVEHVSHR DSAEDLVRKG DATA SEQUENCE RDIERRVLSR AVLLFLEDRL IVNGERTVVF AD 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.503 175.510 -0.012 0.000 1.280 5 N CA 0.000 53.066 53.050 0.027 0.000 0.885 5 N CB 0.000 38.523 38.487 0.060 0.000 1.341 6 Q N 2.025 121.681 119.800 -0.241 0.000 2.278 6 Q HA 0.458 4.798 4.340 -0.000 0.000 0.257 6 Q C -1.330 174.343 176.000 -0.544 0.000 0.928 6 Q CA -0.199 55.467 55.803 -0.229 0.000 0.932 6 Q CB 1.308 29.945 28.738 -0.168 0.000 1.221 6 Q HN 0.392 nan 8.270 nan 0.000 0.434 7 Y N -0.086 120.074 120.300 -0.233 0.000 2.512 7 Y HA 0.466 5.016 4.550 -0.000 0.000 0.348 7 Y C -0.480 175.248 175.900 -0.287 0.000 0.990 7 Y CA -1.135 56.714 58.100 -0.418 0.000 1.033 7 Y CB 1.689 39.619 38.460 -0.883 0.000 1.259 7 Y HN 0.284 nan 8.280 nan 0.000 0.461 8 V N 4.045 123.883 119.914 -0.125 0.000 2.370 8 V HA 0.337 4.456 4.120 -0.000 0.000 0.283 8 V C -0.853 175.246 176.094 0.008 0.000 1.023 8 V CA -0.667 61.597 62.300 -0.059 0.000 0.857 8 V CB 1.392 33.170 31.823 -0.074 0.000 0.985 8 V HN 0.508 nan 8.190 nan 0.000 0.443 9 L N 5.588 126.867 121.223 0.093 0.000 2.272 9 L HA 0.675 5.014 4.340 -0.000 0.000 0.289 9 L C 0.078 177.060 176.870 0.186 0.000 1.032 9 L CA 0.665 55.635 54.840 0.216 0.000 0.810 9 L CB 1.483 43.650 42.059 0.181 0.000 1.205 9 L HN 0.669 nan 8.230 nan 0.000 0.422 10 S N 5.965 121.867 115.700 0.337 0.000 2.503 10 S HA 0.815 5.285 4.470 -0.000 0.000 0.301 10 S C -0.975 173.984 174.600 0.599 0.000 1.087 10 S CA -0.586 57.846 58.200 0.385 0.000 1.042 10 S CB 1.789 65.219 63.200 0.384 0.000 1.043 10 S HN 0.694 nan 8.310 nan 0.000 0.489 11 L N 1.939 123.466 121.223 0.507 0.000 2.445 11 L HA 0.870 5.209 4.340 -0.000 0.000 0.262 11 L C -1.508 175.603 176.870 0.402 0.000 0.974 11 L CA -0.418 54.706 54.840 0.474 0.000 0.822 11 L CB 1.667 43.975 42.059 0.414 0.000 1.339 11 L HN 0.804 nan 8.230 nan 0.000 0.409 12 A N 3.484 126.488 122.820 0.306 0.000 2.398 12 A HA 0.880 5.200 4.320 -0.000 0.000 0.301 12 A C -0.798 176.784 177.584 -0.003 0.000 1.041 12 A CA -0.145 51.920 52.037 0.047 0.000 0.711 12 A CB 1.014 20.136 19.000 0.203 0.000 1.240 12 A HN 1.159 nan 8.150 nan 0.000 0.420 13 C N -0.007 119.236 119.300 -0.094 0.000 3.284 13 C HA 0.716 5.175 4.460 -0.000 0.000 0.348 13 C C -1.077 173.883 174.990 -0.049 0.000 1.448 13 C CA -0.951 58.059 59.018 -0.014 0.000 1.223 13 C CB 0.979 28.758 27.740 0.066 0.000 1.588 13 C HN 0.793 nan 8.230 nan 0.000 0.451 14 Q N 1.803 121.598 119.800 -0.008 0.000 2.332 14 Q HA 0.262 4.602 4.340 -0.000 0.000 0.263 14 Q C -0.108 175.880 176.000 -0.019 0.000 0.979 14 Q CA 0.573 56.370 55.803 -0.010 0.000 0.885 14 Q CB 0.679 29.422 28.738 0.008 0.000 1.218 14 Q HN 0.776 nan 8.270 nan 0.000 0.405 15 D N 0.770 121.158 120.400 -0.019 0.000 2.419 15 D HA 0.297 4.937 4.640 -0.000 0.000 0.236 15 D C -0.960 175.274 176.300 -0.110 0.000 1.165 15 D CA 0.474 54.431 54.000 -0.072 0.000 0.882 15 D CB 0.656 41.446 40.800 -0.016 0.000 1.201 15 D HN 0.569 nan 8.370 nan 0.000 0.443 16 A N 3.121 125.813 122.820 -0.214 0.000 2.594 16 A HA 0.439 4.758 4.320 -0.000 0.000 0.296 16 A C -2.194 175.277 177.584 -0.189 0.000 1.061 16 A CA -0.824 51.139 52.037 -0.124 0.000 0.689 16 A CB 1.442 20.452 19.000 0.018 0.000 1.280 16 A HN 0.381 nan 8.150 nan 0.000 0.406 17 P HA -0.019 nan 4.420 nan 0.000 0.220 17 P C 1.310 178.542 177.300 -0.113 0.000 1.148 17 P CA 1.827 64.868 63.100 -0.098 0.000 0.803 17 P CB 0.120 31.792 31.700 -0.046 0.000 0.782 18 G N -0.638 108.119 108.800 -0.070 0.000 2.880 18 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.209 18 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.209 18 G C 1.477 176.285 174.900 -0.153 0.000 1.157 18 G CA -0.108 44.971 45.100 -0.035 0.000 0.779 18 G HN 0.201 nan 8.290 nan 0.000 0.539 19 I N 0.651 120.938 120.570 -0.473 0.000 2.091 19 I HA -0.222 3.948 4.170 -0.000 0.000 0.239 19 I C 2.725 178.621 176.117 -0.369 0.000 1.061 19 I CA 0.968 61.812 61.300 -0.761 0.000 1.317 19 I CB -0.405 36.900 38.000 -1.158 0.000 1.031 19 I HN 0.021 nan 8.210 nan 0.000 0.401 20 V N 0.883 120.613 119.914 -0.306 0.000 2.295 20 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 20 V C 2.687 178.769 176.094 -0.021 0.000 1.049 20 V CA 2.217 64.462 62.300 -0.092 0.000 1.024 20 V CB -0.941 30.864 31.823 -0.030 0.000 0.648 20 V HN 0.646 nan 8.190 nan 0.000 0.447 21 S N 0.052 115.730 115.700 -0.035 0.000 2.383 21 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 21 S C 1.814 176.437 174.600 0.038 0.000 1.030 21 S CA 1.858 60.062 58.200 0.007 0.000 1.002 21 S CB -0.480 62.720 63.200 -0.001 0.000 0.829 21 S HN 0.731 nan 8.310 nan 0.000 0.467 22 E N 0.572 120.782 120.200 0.017 0.000 2.112 22 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 22 E C 2.230 178.878 176.600 0.081 0.000 0.979 22 E CA 1.068 57.494 56.400 0.043 0.000 0.814 22 E CB -0.237 29.483 29.700 0.033 0.000 0.762 22 E HN 0.426 nan 8.360 nan 0.000 0.460 23 V N 1.683 121.638 119.914 0.068 0.000 2.358 23 V HA -0.244 3.875 4.120 -0.000 0.000 0.246 23 V C 2.576 178.846 176.094 0.293 0.000 1.047 23 V CA 2.087 64.509 62.300 0.203 0.000 1.035 23 V CB -0.507 31.445 31.823 0.215 0.000 0.658 23 V HN 0.337 nan 8.190 nan 0.000 0.452 24 S N -0.760 115.059 115.700 0.198 0.000 2.387 24 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 24 S C 1.926 176.660 174.600 0.224 0.000 1.026 24 S CA 1.669 59.984 58.200 0.192 0.000 0.972 24 S CB -0.655 62.616 63.200 0.118 0.000 0.814 24 S HN 0.547 nan 8.310 nan 0.000 0.477 25 T N 1.863 116.543 114.554 0.211 0.000 2.777 25 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 25 T C 1.273 176.126 174.700 0.255 0.000 1.040 25 T CA 1.357 63.602 62.100 0.240 0.000 1.141 25 T CB -0.597 68.375 68.868 0.174 0.000 0.868 25 T HN 0.489 nan 8.240 nan 0.000 0.444 26 F N 1.691 121.699 119.950 0.097 0.000 2.095 26 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 26 F C 1.899 177.753 175.800 0.091 0.000 1.104 26 F CA 1.227 59.263 58.000 0.061 0.000 1.232 26 F CB -0.441 38.584 39.000 0.042 0.000 0.987 26 F HN 0.041 nan 8.300 nan 0.000 0.475 27 L N -1.050 120.320 121.223 0.246 0.000 2.093 27 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 27 L C 2.397 179.318 176.870 0.085 0.000 1.085 27 L CA 1.159 56.079 54.840 0.134 0.000 0.755 27 L CB -0.796 41.422 42.059 0.266 0.000 0.904 27 L HN 0.264 nan 8.230 nan 0.000 0.435 28 F N 1.508 121.457 119.950 -0.001 0.000 2.084 28 F HA -0.195 4.332 4.527 -0.000 0.000 0.296 28 F C 2.327 178.092 175.800 -0.060 0.000 1.111 28 F CA 1.579 59.571 58.000 -0.014 0.000 1.224 28 F CB -0.500 38.507 39.000 0.011 0.000 0.991 28 F HN 0.089 nan 8.300 nan 0.000 0.471 29 N N 0.739 119.273 118.700 -0.275 0.000 2.205 29 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 29 N C 0.888 176.180 175.510 -0.364 0.000 1.015 29 N CA 1.307 54.124 53.050 -0.388 0.000 0.862 29 N CB -0.688 37.674 38.487 -0.209 0.000 0.986 29 N HN 0.418 nan 8.380 nan 0.000 0.429 30 N N 0.073 118.549 118.700 -0.374 0.000 2.276 30 N HA 0.106 4.846 4.740 -0.000 0.000 0.212 30 N C 0.556 175.946 175.510 -0.201 0.000 1.127 30 N CA 0.408 53.251 53.050 -0.345 0.000 0.834 30 N CB 0.567 38.715 38.487 -0.565 0.000 1.014 30 N HN 0.247 nan 8.380 nan 0.000 0.491 31 G N 0.604 109.294 108.800 -0.185 0.000 2.160 31 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 31 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 31 G C 0.253 175.147 174.900 -0.010 0.000 1.008 31 G CA 0.232 45.273 45.100 -0.099 0.000 0.724 31 G HN 0.559 nan 8.290 nan 0.000 0.514 32 A N -0.224 122.610 122.820 0.023 0.000 2.425 32 A HA 0.611 4.931 4.320 -0.000 0.000 0.249 32 A C 0.385 178.037 177.584 0.114 0.000 1.084 32 A CA -0.200 51.888 52.037 0.086 0.000 0.781 32 A CB 0.352 19.422 19.000 0.118 0.000 1.019 32 A HN 0.337 nan 8.150 nan 0.000 0.490 33 N N 1.704 120.464 118.700 0.100 0.000 2.408 33 N HA 0.314 5.053 4.740 -0.000 0.000 0.280 33 N C -0.795 174.767 175.510 0.087 0.000 1.002 33 N CA -0.403 52.704 53.050 0.095 0.000 0.907 33 N CB 1.348 39.879 38.487 0.073 0.000 1.161 33 N HN 0.426 nan 8.380 nan 0.000 0.488 34 I N 3.253 123.873 120.570 0.084 0.000 2.363 34 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 34 I C 1.592 177.739 176.117 0.049 0.000 1.075 34 I CA -0.025 61.318 61.300 0.071 0.000 1.333 34 I CB 0.497 38.539 38.000 0.071 0.000 1.415 34 I HN 0.256 nan 8.210 nan 0.000 0.502 35 V N 5.351 125.289 119.914 0.040 0.000 2.407 35 V HA 0.007 4.126 4.120 -0.000 0.000 0.245 35 V C 0.920 177.025 176.094 0.020 0.000 1.041 35 V CA 1.133 63.448 62.300 0.025 0.000 1.040 35 V CB -0.183 31.648 31.823 0.014 0.000 0.671 35 V HN 0.798 nan 8.190 nan 0.000 0.455 36 E N -1.086 119.123 120.200 0.016 0.000 2.343 36 E HA 0.637 4.986 4.350 -0.000 0.000 0.278 36 E C -1.484 175.120 176.600 0.007 0.000 0.910 36 E CA -0.281 56.126 56.400 0.011 0.000 0.757 36 E CB 2.311 32.010 29.700 -0.003 0.000 1.218 36 E HN 0.231 nan 8.360 nan 0.000 0.435 37 A N 3.541 126.371 122.820 0.017 0.000 2.488 37 A HA 0.631 4.950 4.320 -0.000 0.000 0.298 37 A C -1.324 176.281 177.584 0.035 0.000 1.044 37 A CA -0.583 51.463 52.037 0.016 0.000 0.693 37 A CB 1.873 20.902 19.000 0.049 0.000 1.272 37 A HN 0.624 nan 8.150 nan 0.000 0.402 38 E N 1.061 121.271 120.200 0.017 0.000 2.331 38 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 38 E C -0.962 175.745 176.600 0.177 0.000 0.895 38 E CA -0.468 56.008 56.400 0.127 0.000 0.753 38 E CB 1.657 31.503 29.700 0.244 0.000 1.216 38 E HN 0.807 nan 8.360 nan 0.000 0.434 39 Q N 2.989 122.941 119.800 0.254 0.000 2.495 39 Q HA 0.582 4.922 4.340 -0.000 0.000 0.287 39 Q C -1.732 174.470 176.000 0.338 0.000 1.078 39 Q CA -0.924 55.018 55.803 0.232 0.000 0.793 39 Q CB 1.885 30.731 28.738 0.179 0.000 1.459 39 Q HN 0.441 nan 8.270 nan 0.000 0.422 40 F N 1.756 121.728 119.950 0.037 0.000 2.653 40 F HA 0.480 5.007 4.527 -0.000 0.000 0.327 40 F C -1.993 173.891 175.800 0.138 0.000 1.195 40 F CA -1.026 57.021 58.000 0.079 0.000 0.993 40 F CB 1.736 40.743 39.000 0.013 0.000 1.259 40 F HN 0.718 nan 8.300 nan 0.000 0.478 41 N N 4.349 122.935 118.700 -0.188 0.000 2.500 41 N HA 0.155 4.895 4.740 -0.000 0.000 0.236 41 N C -1.379 173.733 175.510 -0.663 0.000 1.022 41 N CA -0.494 52.411 53.050 -0.241 0.000 0.935 41 N CB 0.659 39.168 38.487 0.037 0.000 1.147 41 N HN 0.390 nan 8.380 nan 0.000 0.512 42 D N 1.197 121.125 120.400 -0.785 0.000 2.402 42 D HA 0.016 4.656 4.640 -0.000 0.000 0.235 42 D C 0.838 177.046 176.300 -0.154 0.000 1.226 42 D CA 0.135 53.779 54.000 -0.594 0.000 0.918 42 D CB 0.503 41.161 40.800 -0.237 0.000 1.043 42 D HN 0.240 nan 8.370 nan 0.000 0.506 43 E N 2.423 122.583 120.200 -0.067 0.000 2.130 43 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 43 E C 1.266 177.879 176.600 0.020 0.000 0.998 43 E CA 1.526 57.926 56.400 -0.000 0.000 0.806 43 E CB -0.184 29.535 29.700 0.032 0.000 0.738 43 E HN 0.671 nan 8.360 nan 0.000 0.459 44 D N -0.213 120.212 120.400 0.042 0.000 2.104 44 D HA -0.116 4.523 4.640 -0.000 0.000 0.194 44 D C 1.910 178.239 176.300 0.048 0.000 0.994 44 D CA 1.870 55.902 54.000 0.054 0.000 0.830 44 D CB -0.104 40.742 40.800 0.078 0.000 0.959 44 D HN 0.430 nan 8.370 nan 0.000 0.452 45 S N -1.971 113.762 115.700 0.055 0.000 2.539 45 S HA 0.204 4.674 4.470 -0.000 0.000 0.221 45 S C 0.626 175.245 174.600 0.032 0.000 0.987 45 S CA 0.143 58.377 58.200 0.056 0.000 0.929 45 S CB 0.461 63.717 63.200 0.094 0.000 0.832 45 S HN 0.042 nan 8.310 nan 0.000 0.492 46 S N 1.126 116.834 115.700 0.014 0.000 3.549 46 S HA -0.159 4.311 4.470 -0.000 0.000 0.366 46 S C 0.039 174.634 174.600 -0.008 0.000 1.012 46 S CA 0.792 58.991 58.200 -0.001 0.000 1.141 46 S CB -1.346 61.856 63.200 0.003 0.000 0.910 46 S HN 0.684 nan 8.310 nan 0.000 0.471 47 K N -0.423 119.968 120.400 -0.016 0.000 2.168 47 K HA 0.736 5.055 4.320 -0.000 0.000 0.239 47 K C -0.485 176.054 176.600 -0.101 0.000 0.999 47 K CA -0.624 55.611 56.287 -0.086 0.000 0.900 47 K CB 0.792 33.218 32.500 -0.122 0.000 1.111 47 K HN 0.170 nan 8.250 nan 0.000 0.452 48 F N 1.662 121.358 119.950 -0.423 0.000 2.547 48 F HA 0.498 5.025 4.527 -0.000 0.000 0.316 48 F C -1.549 174.020 175.800 -0.384 0.000 1.121 48 F CA -0.659 57.178 58.000 -0.272 0.000 0.911 48 F CB 0.784 39.677 39.000 -0.178 0.000 1.179 48 F HN 0.382 nan 8.300 nan 0.000 0.443 52 V N 2.502 122.360 119.914 -0.092 0.000 2.483 52 V HA 0.434 4.554 4.120 -0.000 0.000 0.297 52 V C -0.051 176.039 176.094 -0.006 0.000 1.027 52 V CA -0.751 61.538 62.300 -0.018 0.000 0.855 52 V CB 1.733 33.592 31.823 0.058 0.000 0.995 52 V HN 0.696 nan 8.190 nan 0.000 0.424 53 S N 4.011 119.704 115.700 -0.012 0.000 2.475 53 S HA 0.728 5.197 4.470 -0.000 0.000 0.281 53 S C -0.433 174.186 174.600 0.031 0.000 1.198 53 S CA -0.419 57.777 58.200 -0.006 0.000 1.063 53 S CB 0.850 64.036 63.200 -0.023 0.000 0.972 53 S HN 1.069 nan 8.310 nan 0.000 0.486 54 V N 2.535 122.482 119.914 0.055 0.000 3.040 54 V HA 0.741 4.860 4.120 -0.000 0.000 0.312 54 V C -1.012 175.145 176.094 0.104 0.000 1.115 54 V CA -0.980 61.376 62.300 0.093 0.000 0.998 54 V CB 1.955 33.861 31.823 0.138 0.000 1.042 54 V HN 0.820 nan 8.190 nan 0.000 0.433 55 E N 2.878 123.139 120.200 0.102 0.000 2.145 55 E HA 0.732 5.082 4.350 -0.000 0.000 0.270 55 E C -1.132 175.545 176.600 0.128 0.000 0.906 55 E CA -0.443 56.022 56.400 0.109 0.000 0.761 55 E CB 2.771 32.510 29.700 0.065 0.000 1.116 55 E HN 0.803 nan 8.360 nan 0.000 0.408 56 I N 3.240 123.913 120.570 0.171 0.000 2.649 56 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 56 I C -2.636 173.568 176.117 0.145 0.000 1.222 56 I CA -2.623 58.757 61.300 0.133 0.000 1.046 56 I CB 2.668 40.740 38.000 0.121 0.000 1.272 56 I HN 0.254 nan 8.210 nan 0.000 0.425 57 P HA 0.087 nan 4.420 nan 0.000 0.241 57 P C -0.831 176.527 177.300 0.098 0.000 1.760 57 P CA 0.298 63.452 63.100 0.091 0.000 1.081 57 P CB 0.196 31.926 31.700 0.050 0.000 1.975 58 V N 2.072 122.075 119.914 0.148 0.000 2.760 58 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 58 V C 0.719 176.953 176.094 0.233 0.000 1.077 58 V CA -0.495 61.893 62.300 0.146 0.000 0.910 58 V CB 2.207 34.091 31.823 0.101 0.000 1.008 58 V HN 0.251 nan 8.190 nan 0.000 0.424 59 A N 4.153 127.086 122.820 0.188 0.000 2.308 59 A HA 0.775 5.095 4.320 -0.000 0.000 0.217 59 A C 0.736 178.450 177.584 0.217 0.000 1.216 59 A CA 0.601 52.753 52.037 0.191 0.000 0.864 59 A CB -0.150 18.919 19.000 0.115 0.000 0.902 59 A HN 1.354 nan 8.150 nan 0.000 0.499 60 G N -1.609 107.329 108.800 0.229 0.000 2.718 60 G HA2 0.449 4.409 3.960 -0.000 0.000 0.295 60 G HA3 0.449 4.409 3.960 -0.000 0.000 0.295 60 G C 0.411 175.460 174.900 0.249 0.000 1.421 60 G CA 0.272 45.508 45.100 0.226 0.000 0.902 60 G HN 0.678 nan 8.290 nan 0.000 0.501 61 V N -1.015 119.073 119.914 0.289 0.000 3.306 61 V HA 0.029 4.148 4.120 -0.000 0.000 0.264 61 V C 1.664 177.955 176.094 0.328 0.000 1.149 61 V CA 1.355 63.892 62.300 0.394 0.000 1.143 61 V CB -0.402 31.661 31.823 0.399 0.000 0.767 61 V HN 0.465 nan 8.190 nan 0.000 0.476 62 N N 1.613 120.450 118.700 0.228 0.000 2.135 62 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 62 N C 1.509 177.118 175.510 0.165 0.000 1.027 62 N CA 1.903 55.061 53.050 0.180 0.000 0.849 62 N CB -0.455 38.109 38.487 0.129 0.000 1.002 62 N HN 0.519 nan 8.380 nan 0.000 0.425 63 D N 0.397 120.885 120.400 0.147 0.000 2.117 63 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 63 D C 1.756 178.117 176.300 0.102 0.000 0.987 63 D CA 0.450 54.515 54.000 0.108 0.000 0.829 63 D CB -0.470 40.386 40.800 0.094 0.000 0.961 63 D HN 0.171 nan 8.370 nan 0.000 0.460 64 F N 2.092 122.035 119.950 -0.012 0.000 2.069 64 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 64 F C 2.005 177.781 175.800 -0.040 0.000 1.113 64 F CA 1.357 59.281 58.000 -0.127 0.000 1.214 64 F CB -0.182 38.497 39.000 -0.535 0.000 0.978 64 F HN -0.154 nan 8.300 nan 0.000 0.474 65 N N -0.062 118.797 118.700 0.265 0.000 2.084 65 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 65 N C 2.189 177.839 175.510 0.234 0.000 1.030 65 N CA 1.489 54.779 53.050 0.399 0.000 0.849 65 N CB -0.906 37.859 38.487 0.464 0.000 1.012 65 N HN 0.371 nan 8.380 nan 0.000 0.423 66 S N 0.542 116.320 115.700 0.129 0.000 2.353 66 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 66 S C 1.985 176.563 174.600 -0.038 0.000 1.035 66 S CA 1.590 59.828 58.200 0.062 0.000 1.025 66 S CB -0.274 62.955 63.200 0.049 0.000 0.902 66 S HN 0.401 nan 8.310 nan 0.000 0.440 67 A N 0.257 123.028 122.820 -0.082 0.000 1.898 67 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 67 A C 2.006 179.353 177.584 -0.394 0.000 1.181 67 A CA 1.463 53.426 52.037 -0.124 0.000 0.620 67 A CB -1.072 17.947 19.000 0.032 0.000 0.819 67 A HN 0.641 nan 8.150 nan 0.000 0.442 68 F N 1.280 120.744 119.950 -0.811 0.000 2.102 68 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 68 F C 2.378 177.572 175.800 -1.011 0.000 1.105 68 F CA 1.332 58.558 58.000 -1.289 0.000 1.239 68 F CB -0.811 37.288 39.000 -1.501 0.000 0.991 68 F HN 0.220 nan 8.300 nan 0.000 0.474 69 G N 0.110 108.515 108.800 -0.659 0.000 2.505 69 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 69 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 69 G C 1.794 176.435 174.900 -0.431 0.000 1.145 69 G CA 1.251 46.080 45.100 -0.451 0.000 0.761 69 G HN 0.362 nan 8.290 nan 0.000 0.571 70 K N -0.349 119.821 120.400 -0.383 0.000 2.097 70 K HA 0.049 4.368 4.320 -0.000 0.000 0.205 70 K C 2.597 178.957 176.600 -0.400 0.000 1.050 70 K CA 0.865 56.969 56.287 -0.305 0.000 0.938 70 K CB -0.172 32.199 32.500 -0.215 0.000 0.718 70 K HN 0.226 nan 8.250 nan 0.000 0.442 71 V N 0.985 120.542 119.914 -0.594 0.000 2.343 71 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 71 V C 2.091 177.857 176.094 -0.546 0.000 1.051 71 V CA 1.898 63.840 62.300 -0.597 0.000 1.036 71 V CB -0.235 31.066 31.823 -0.869 0.000 0.654 71 V HN 0.295 nan 8.190 nan 0.000 0.451 72 V N -2.796 116.691 119.914 -0.712 0.000 3.660 72 V HA 0.160 4.280 4.120 -0.000 0.000 0.276 72 V C 1.925 177.878 176.094 -0.236 0.000 1.317 72 V CA 1.026 63.080 62.300 -0.410 0.000 1.097 72 V CB 0.086 31.501 31.823 -0.679 0.000 0.863 72 V HN 0.512 nan 8.190 nan 0.000 0.438 73 E N 2.659 122.688 120.200 -0.285 0.000 2.095 73 E HA -0.368 3.982 4.350 -0.000 0.000 0.212 73 E C 2.154 178.619 176.600 -0.225 0.000 1.044 73 E CA 2.977 59.265 56.400 -0.186 0.000 0.857 73 E CB -0.230 29.356 29.700 -0.189 0.000 0.764 73 E HN 0.881 nan 8.360 nan 0.000 0.462 74 K N -0.709 119.456 120.400 -0.391 0.000 2.286 74 K HA -0.205 4.115 4.320 -0.000 0.000 0.203 74 K C 1.349 177.681 176.600 -0.446 0.000 1.045 74 K CA 1.742 57.750 56.287 -0.466 0.000 0.935 74 K CB -0.343 31.779 32.500 -0.630 0.000 0.737 74 K HN 0.275 nan 8.250 nan 0.000 0.460 75 Y N 0.732 120.954 120.300 -0.131 0.000 2.466 75 Y HA 0.166 4.716 4.550 -0.000 0.000 0.272 75 Y C -0.095 175.764 175.900 -0.069 0.000 1.169 75 Y CA -0.475 57.560 58.100 -0.108 0.000 1.285 75 Y CB -0.386 37.993 38.460 -0.135 0.000 1.078 75 Y HN 0.141 nan 8.280 nan 0.000 0.523 76 N N -0.284 118.439 118.700 0.038 0.000 2.727 76 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 76 N C -0.438 175.118 175.510 0.077 0.000 1.048 76 N CA 0.461 53.535 53.050 0.041 0.000 0.714 76 N CB -0.731 37.770 38.487 0.023 0.000 0.959 76 N HN 0.378 nan 8.380 nan 0.000 0.544 77 A N 0.163 123.057 122.820 0.123 0.000 2.316 77 A HA 0.499 4.819 4.320 -0.000 0.000 0.284 77 A C 0.319 178.016 177.584 0.188 0.000 1.115 77 A CA -0.197 51.938 52.037 0.162 0.000 0.812 77 A CB 0.648 19.753 19.000 0.175 0.000 1.064 77 A HN 0.375 nan 8.150 nan 0.000 0.489 78 E N 0.023 120.267 120.200 0.073 0.000 2.214 78 E HA 0.543 4.892 4.350 -0.000 0.000 0.274 78 E C -0.986 175.487 176.600 -0.211 0.000 0.977 78 E CA -0.184 56.102 56.400 -0.189 0.000 0.827 78 E CB 1.524 31.021 29.700 -0.337 0.000 1.130 78 E HN 0.715 nan 8.360 nan 0.000 0.394 79 W N 2.096 122.930 121.300 -0.777 0.000 3.074 79 W HA 0.601 5.260 4.660 -0.000 0.000 0.332 79 W C -2.172 173.899 176.519 -0.747 0.000 1.253 79 W CA -0.750 56.268 57.345 -0.546 0.000 1.180 79 W CB 0.792 30.293 29.460 0.069 0.000 1.445 79 W HN 0.375 nan 8.180 nan 0.000 0.573 80 W N 2.726 124.214 121.300 0.314 0.000 2.883 80 W HA 0.543 5.202 4.660 -0.000 0.000 0.335 80 W C -1.933 174.810 176.519 0.374 0.000 1.083 80 W CA -1.151 56.310 57.345 0.193 0.000 1.233 80 W CB 2.037 31.547 29.460 0.083 0.000 1.412 80 W HN 0.369 nan 8.180 nan 0.000 0.490 81 F N 4.216 124.364 119.950 0.330 0.000 2.646 81 F HA 0.498 5.025 4.527 -0.000 0.000 0.364 81 F C -0.406 175.500 175.800 0.176 0.000 1.137 81 F CA -0.803 57.297 58.000 0.167 0.000 1.085 81 F CB 0.583 39.629 39.000 0.076 0.000 1.331 81 F HN 0.184 nan 8.300 nan 0.000 0.472 82 R N 6.139 126.577 120.500 -0.104 0.000 2.494 82 R HA 0.459 4.799 4.340 -0.000 0.000 0.305 82 R C -2.764 173.418 176.300 -0.198 0.000 0.959 82 R CA -1.994 54.061 56.100 -0.076 0.000 0.864 82 R CB 1.905 32.190 30.300 -0.026 0.000 1.159 82 R HN 0.295 nan 8.270 nan 0.000 0.446 83 P HA 0.133 nan 4.420 nan 0.000 0.276 83 P C -0.146 176.925 177.300 -0.381 0.000 1.230 83 P CA -0.221 62.521 63.100 -0.597 0.000 0.776 83 P CB 0.883 32.298 31.700 -0.474 0.000 0.888 84 R N 1.072 121.324 120.500 -0.414 0.000 2.193 84 R HA -0.081 4.258 4.340 -0.000 0.000 0.229 84 R C 1.865 178.054 176.300 -0.185 0.000 1.110 84 R CA 1.972 57.927 56.100 -0.242 0.000 0.988 84 R CB -0.801 29.372 30.300 -0.211 0.000 0.871 84 R HN 0.621 nan 8.270 nan 0.000 0.458 85 T N -1.793 112.632 114.554 -0.216 0.000 3.055 85 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 85 T C 0.349 174.992 174.700 -0.094 0.000 1.111 85 T CA 0.311 62.328 62.100 -0.138 0.000 1.118 85 T CB -0.024 68.762 68.868 -0.137 0.000 0.909 85 T HN -0.084 nan 8.240 nan 0.000 0.501 86 D N 2.878 123.219 120.400 -0.098 0.000 2.359 86 D HA 0.210 4.849 4.640 -0.000 0.000 0.250 86 D C 0.091 176.369 176.300 -0.036 0.000 1.264 86 D CA -0.060 53.910 54.000 -0.051 0.000 0.911 86 D CB 0.327 41.105 40.800 -0.038 0.000 1.056 86 D HN 0.359 nan 8.370 nan 0.000 0.499 87 R N 2.502 122.990 120.500 -0.020 0.000 2.489 87 R HA 0.089 4.429 4.340 -0.000 0.000 0.287 87 R C 0.617 176.921 176.300 0.006 0.000 1.053 87 R CA -0.127 55.970 56.100 -0.005 0.000 1.036 87 R CB 0.966 31.270 30.300 0.006 0.000 0.966 87 R HN 0.170 nan 8.270 nan 0.000 0.432 88 K N 3.328 123.741 120.400 0.021 0.000 2.382 88 K HA 0.024 4.344 4.320 -0.000 0.000 0.275 88 K C -0.031 176.579 176.600 0.017 0.000 1.009 88 K CA 0.263 56.578 56.287 0.047 0.000 0.970 88 K CB 0.638 33.210 32.500 0.121 0.000 0.934 88 K HN 0.287 nan 8.250 nan 0.000 0.479 89 K N 2.113 122.523 120.400 0.016 0.000 2.276 89 K HA 0.231 4.550 4.320 -0.000 0.000 0.285 89 K C -0.583 176.000 176.600 -0.028 0.000 1.062 89 K CA -0.468 55.814 56.287 -0.009 0.000 0.918 89 K CB 1.112 33.612 32.500 0.001 0.000 1.055 89 K HN 0.206 nan 8.250 nan 0.000 0.477 90 V N 3.678 123.556 119.914 -0.059 0.000 2.448 90 V HA 0.249 4.369 4.120 -0.000 0.000 0.295 90 V C -0.233 175.815 176.094 -0.077 0.000 1.025 90 V CA -1.050 61.199 62.300 -0.086 0.000 0.859 90 V CB 1.784 33.540 31.823 -0.111 0.000 0.988 90 V HN 0.432 nan 8.190 nan 0.000 0.431 91 V N 6.525 126.391 119.914 -0.080 0.000 2.394 91 V HA 0.509 4.629 4.120 -0.000 0.000 0.282 91 V C 0.092 176.131 176.094 -0.091 0.000 1.031 91 V CA -0.120 62.138 62.300 -0.070 0.000 0.881 91 V CB 1.384 33.168 31.823 -0.065 0.000 0.982 91 V HN 0.674 nan 8.190 nan 0.000 0.451 95 S N 2.264 118.074 115.700 0.183 0.000 4.093 95 S HA 0.313 4.783 4.470 -0.000 0.000 0.213 95 S C 1.152 175.649 174.600 -0.173 0.000 1.039 95 S CA 0.219 58.479 58.200 0.099 0.000 1.687 95 S CB 1.031 64.227 63.200 -0.006 0.000 0.882 95 S HN 0.743 nan 8.310 nan 0.000 0.701 96 K N 0.614 120.665 120.400 -0.583 0.000 2.116 96 K HA 0.206 4.526 4.320 -0.000 0.000 0.203 96 K C -0.011 176.230 176.600 -0.598 0.000 1.052 96 K CA 0.728 56.501 56.287 -0.856 0.000 0.952 96 K CB -0.510 31.204 32.500 -1.310 0.000 0.729 96 K HN 0.427 nan 8.250 nan 0.000 0.446 97 F N 2.655 122.576 119.950 -0.049 0.000 2.462 97 F HA 0.205 4.731 4.527 -0.001 0.000 0.354 97 F C 1.087 176.871 175.800 -0.027 0.000 1.192 97 F CA -1.665 56.360 58.000 0.041 0.000 1.173 97 F CB 0.032 39.096 39.000 0.108 0.000 1.402 97 F HN 0.208 nan 8.300 nan 0.000 0.595 98 D N 1.366 121.839 120.400 0.122 0.000 2.336 98 D HA -0.103 4.537 4.640 -0.000 0.000 0.228 98 D C 1.505 177.812 176.300 0.011 0.000 1.120 98 D CA 0.138 54.156 54.000 0.031 0.000 0.839 98 D CB -0.520 40.306 40.800 0.044 0.000 0.932 98 D HN 0.580 nan 8.370 nan 0.000 0.509 99 H N -0.350 118.767 119.070 0.078 0.000 2.389 99 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 99 H C 1.640 176.997 175.328 0.049 0.000 1.081 99 H CA 0.896 56.974 56.048 0.050 0.000 1.345 99 H CB -0.907 28.875 29.762 0.034 0.000 1.393 99 H HN 0.169 nan 8.280 nan 0.000 0.520 100 C N 1.046 120.142 119.300 -0.341 0.000 2.453 100 C HA -0.061 4.398 4.460 -0.000 0.000 0.277 100 C C 3.019 177.983 174.990 -0.043 0.000 1.262 100 C CA 0.547 59.483 59.018 -0.137 0.000 1.718 100 C CB -1.104 26.524 27.740 -0.187 0.000 2.031 100 C HN 0.492 nan 8.230 nan 0.000 0.480 101 L N 2.263 123.457 121.223 -0.048 0.000 1.989 101 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 101 L C 2.436 179.335 176.870 0.049 0.000 1.071 101 L CA 2.596 57.441 54.840 0.009 0.000 0.749 101 L CB -1.452 40.624 42.059 0.029 0.000 0.890 101 L HN 0.324 nan 8.230 nan 0.000 0.431 102 G N -1.088 107.746 108.800 0.056 0.000 2.476 102 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.218 102 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.218 102 G C 1.342 176.318 174.900 0.126 0.000 1.164 102 G CA 1.103 46.252 45.100 0.082 0.000 0.768 102 G HN 0.515 nan 8.290 nan 0.000 0.560 103 D N -0.039 120.435 120.400 0.123 0.000 2.144 103 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 103 D C 2.626 179.026 176.300 0.166 0.000 0.984 103 D CA 0.545 54.653 54.000 0.180 0.000 0.834 103 D CB -0.180 40.702 40.800 0.137 0.000 0.955 103 D HN 0.339 nan 8.370 nan 0.000 0.465 104 L N -0.254 121.029 121.223 0.100 0.000 2.056 104 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 104 L C 2.513 179.446 176.870 0.105 0.000 1.078 104 L CA 0.617 55.500 54.840 0.071 0.000 0.749 104 L CB -0.348 41.727 42.059 0.027 0.000 0.901 104 L HN 0.155 nan 8.230 nan 0.000 0.433 105 L N -1.482 119.817 121.223 0.128 0.000 2.046 105 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 105 L C 2.666 179.647 176.870 0.185 0.000 1.077 105 L CA 1.342 56.283 54.840 0.169 0.000 0.747 105 L CB -0.706 41.442 42.059 0.147 0.000 0.896 105 L HN 0.251 nan 8.230 nan 0.000 0.432 106 Y N 1.134 121.472 120.300 0.063 0.000 2.200 106 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 106 Y C 2.616 178.536 175.900 0.034 0.000 1.137 106 Y CA 1.429 59.551 58.100 0.037 0.000 1.163 106 Y CB -0.241 38.236 38.460 0.027 0.000 0.988 106 Y HN -0.053 nan 8.280 nan 0.000 0.518 107 R N -1.148 119.223 120.500 -0.214 0.000 2.235 107 R HA -0.105 4.235 4.340 -0.000 0.000 0.213 107 R C 2.051 178.281 176.300 -0.118 0.000 1.059 107 R CA 0.958 56.893 56.100 -0.276 0.000 0.997 107 R CB -0.458 29.785 30.300 -0.096 0.000 0.884 107 R HN 0.467 nan 8.270 nan 0.000 0.462 108 H N 1.271 120.274 119.070 -0.110 0.000 2.293 108 H HA -0.026 4.530 4.556 -0.001 0.000 0.300 108 H C 1.784 177.056 175.328 -0.094 0.000 1.082 108 H CA 1.773 57.778 56.048 -0.073 0.000 1.308 108 H CB 0.125 29.870 29.762 -0.029 0.000 1.375 108 H HN -0.040 nan 8.280 nan 0.000 0.495 109 R N -0.554 119.762 120.500 -0.307 0.000 2.105 109 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 109 R C 2.398 178.539 176.300 -0.265 0.000 1.135 109 R CA 1.303 57.214 56.100 -0.316 0.000 0.967 109 R CB -0.479 29.739 30.300 -0.138 0.000 0.861 109 R HN 0.280 nan 8.270 nan 0.000 0.442 110 L N -0.304 120.726 121.223 -0.322 0.000 2.191 110 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 110 L C 1.403 178.165 176.870 -0.181 0.000 1.103 110 L CA 2.108 56.778 54.840 -0.283 0.000 0.769 110 L CB -0.242 41.568 42.059 -0.415 0.000 0.908 110 L HN 0.560 nan 8.230 nan 0.000 0.438 111 G N -1.822 106.878 108.800 -0.166 0.000 2.176 111 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.232 111 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.232 111 G C 1.018 175.882 174.900 -0.061 0.000 0.986 111 G CA 0.500 45.541 45.100 -0.099 0.000 0.643 111 G HN 0.385 nan 8.290 nan 0.000 0.522 112 E N -0.354 119.803 120.200 -0.072 0.000 2.107 112 E HA 0.111 4.461 4.350 -0.000 0.000 0.191 112 E C 0.960 177.555 176.600 -0.008 0.000 0.982 112 E CA 0.342 56.717 56.400 -0.042 0.000 0.809 112 E CB -0.075 29.592 29.700 -0.055 0.000 0.756 112 E HN 0.531 nan 8.360 nan 0.000 0.459 113 L N 2.597 123.830 121.223 0.017 0.000 2.321 113 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 113 L C -0.202 176.739 176.870 0.118 0.000 1.050 113 L CA -0.833 54.039 54.840 0.055 0.000 0.893 113 L CB 0.954 43.044 42.059 0.053 0.000 1.272 113 L HN 0.043 nan 8.230 nan 0.000 0.435 117 V N 5.589 125.384 119.914 -0.198 0.000 2.356 117 V HA 0.063 4.183 4.120 -0.000 0.000 0.258 117 V C 1.355 177.421 176.094 -0.047 0.000 1.065 117 V CA 0.163 62.379 62.300 -0.140 0.000 0.935 117 V CB 0.595 32.326 31.823 -0.154 0.000 1.061 117 V HN 0.625 nan 8.190 nan 0.000 0.484 118 V N 2.005 121.903 119.914 -0.027 0.000 3.406 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.263 118 V C 0.861 176.982 176.094 0.044 0.000 1.172 118 V CA 0.864 63.170 62.300 0.011 0.000 1.140 118 V CB -0.417 31.412 31.823 0.010 0.000 0.784 118 V HN 0.878 nan 8.190 nan 0.000 0.467 119 G N -0.467 108.355 108.800 0.036 0.000 2.387 119 G HA2 0.575 4.535 3.960 -0.000 0.000 0.294 119 G HA3 0.575 4.535 3.960 -0.000 0.000 0.294 119 G C -1.711 173.211 174.900 0.036 0.000 1.509 119 G CA -0.807 44.339 45.100 0.075 0.000 0.806 119 G HN 0.149 nan 8.290 nan 0.000 0.546 120 I N 0.796 121.372 120.570 0.010 0.000 2.433 120 I HA 0.472 4.641 4.170 -0.000 0.000 0.292 120 I C -0.349 175.633 176.117 -0.225 0.000 1.001 120 I CA -0.797 60.467 61.300 -0.060 0.000 1.119 120 I CB 2.005 40.028 38.000 0.038 0.000 1.289 120 I HN 0.243 nan 8.210 nan 0.000 0.438 121 I N 4.717 125.168 120.570 -0.199 0.000 2.377 121 I HA 0.408 4.577 4.170 -0.000 0.000 0.293 121 I C -0.002 175.994 176.117 -0.203 0.000 0.987 121 I CA -0.210 60.941 61.300 -0.249 0.000 1.185 121 I CB 1.874 39.749 38.000 -0.209 0.000 1.341 121 I HN 0.460 nan 8.210 nan 0.000 0.455 122 S N 3.691 119.284 115.700 -0.177 0.000 2.541 122 S HA 0.275 4.745 4.470 -0.000 0.000 0.280 122 S C 0.423 175.186 174.600 0.272 0.000 1.112 122 S CA -0.860 57.431 58.200 0.152 0.000 0.925 122 S CB 1.088 64.461 63.200 0.289 0.000 1.067 122 S HN 0.749 nan 8.310 nan 0.000 0.479 123 N N 2.869 121.777 118.700 0.348 0.000 2.461 123 N HA -0.000 4.740 4.740 -0.000 0.000 0.188 123 N C -0.138 175.455 175.510 0.138 0.000 1.134 123 N CA 0.303 53.471 53.050 0.198 0.000 0.878 123 N CB -0.211 38.347 38.487 0.118 0.000 0.972 123 N HN 0.601 nan 8.380 nan 0.000 0.456 124 H N 0.233 119.509 119.070 0.344 0.000 2.670 124 H HA 0.422 4.977 4.556 -0.000 0.000 0.361 124 H C -2.335 173.094 175.328 0.169 0.000 1.169 124 H CA -1.610 54.601 56.048 0.272 0.000 1.198 124 H CB 2.312 32.128 29.762 0.090 0.000 1.700 124 H HN 0.045 nan 8.280 nan 0.000 0.542 125 P HA 0.054 nan 4.420 nan 0.000 0.272 125 P C 0.906 178.104 177.300 -0.170 0.000 1.240 125 P CA -0.228 62.553 63.100 -0.530 0.000 0.791 125 P CB 1.316 32.647 31.700 -0.614 0.000 0.978 126 R N 1.228 121.513 120.500 -0.358 0.000 2.120 126 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 126 R C 2.136 178.211 176.300 -0.373 0.000 1.123 126 R CA 2.160 57.834 56.100 -0.709 0.000 0.975 126 R CB -0.777 28.907 30.300 -1.026 0.000 0.866 126 R HN 0.589 nan 8.270 nan 0.000 0.446 127 E N 0.152 120.197 120.200 -0.257 0.000 2.274 127 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 127 E C 1.704 178.231 176.600 -0.122 0.000 0.996 127 E CA 0.944 57.242 56.400 -0.170 0.000 0.840 127 E CB -0.460 29.158 29.700 -0.137 0.000 0.772 127 E HN 0.638 nan 8.360 nan 0.000 0.491 128 A N 0.086 122.843 122.820 -0.105 0.000 2.121 128 A HA 0.238 4.557 4.320 -0.000 0.000 0.218 128 A C 1.411 178.953 177.584 -0.070 0.000 1.154 128 A CA 0.223 52.217 52.037 -0.071 0.000 0.679 128 A CB -0.366 18.615 19.000 -0.032 0.000 0.795 128 A HN 0.477 nan 8.150 nan 0.000 0.458 129 L N 0.417 121.599 121.223 -0.069 0.000 2.453 129 L HA 0.105 4.444 4.340 -0.000 0.000 0.272 129 L C 1.108 177.953 176.870 -0.042 0.000 1.182 129 L CA -0.284 54.531 54.840 -0.042 0.000 0.858 129 L CB 1.148 43.177 42.059 -0.048 0.000 1.120 129 L HN 0.192 nan 8.230 nan 0.000 0.474 130 S N 1.123 116.813 115.700 -0.017 0.000 2.539 130 S HA 0.051 4.521 4.470 -0.000 0.000 0.226 130 S C 0.786 175.383 174.600 -0.005 0.000 1.054 130 S CA 0.153 58.345 58.200 -0.013 0.000 0.910 130 S CB 0.719 63.920 63.200 0.001 0.000 0.818 130 S HN 0.620 nan 8.310 nan 0.000 0.490 131 V N -0.808 119.113 119.914 0.011 0.000 3.172 131 V HA 0.526 4.646 4.120 -0.000 0.000 0.343 131 V C -0.461 175.648 176.094 0.024 0.000 1.429 131 V CA -0.501 61.808 62.300 0.014 0.000 1.149 131 V CB 0.190 32.033 31.823 0.034 0.000 1.106 131 V HN 0.137 nan 8.190 nan 0.000 0.526 132 S N 2.183 117.897 115.700 0.022 0.000 2.605 132 S HA 0.722 5.191 4.470 -0.000 0.000 0.308 132 S C -0.874 173.743 174.600 0.028 0.000 1.113 132 S CA -0.330 57.894 58.200 0.040 0.000 1.049 132 S CB 2.174 65.409 63.200 0.058 0.000 1.001 132 S HN 0.402 nan 8.310 nan 0.000 0.480 133 L N 5.417 126.667 121.223 0.044 0.000 2.342 133 L HA 0.350 4.690 4.340 -0.000 0.000 0.285 133 L C 0.670 177.571 176.870 0.051 0.000 1.095 133 L CA 0.371 55.232 54.840 0.036 0.000 0.843 133 L CB 0.135 42.221 42.059 0.045 0.000 1.201 133 L HN 0.572 nan 8.230 nan 0.000 0.445 134 V N 5.019 124.950 119.914 0.028 0.000 2.379 134 V HA 0.172 4.291 4.120 -0.000 0.000 0.243 134 V C 1.920 178.040 176.094 0.043 0.000 1.035 134 V CA 1.305 63.635 62.300 0.049 0.000 1.035 134 V CB -1.362 30.472 31.823 0.018 0.000 0.673 134 V HN 1.117 nan 8.190 nan 0.000 0.457 135 G N 0.859 109.668 108.800 0.014 0.000 2.596 135 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.304 135 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.304 135 G C 0.398 175.308 174.900 0.017 0.000 1.189 135 G CA 0.609 45.718 45.100 0.015 0.000 0.986 135 G HN 0.424 nan 8.290 nan 0.000 0.548 136 D N 1.144 121.560 120.400 0.028 0.000 2.328 136 D HA 0.229 4.869 4.640 -0.000 0.000 0.221 136 D C 1.207 177.529 176.300 0.036 0.000 1.072 136 D CA 0.034 54.050 54.000 0.027 0.000 0.850 136 D CB 0.038 40.853 40.800 0.026 0.000 0.922 136 D HN 0.470 nan 8.370 nan 0.000 0.516 137 I N 2.414 123.015 120.570 0.051 0.000 2.533 137 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 137 I C -1.997 174.148 176.117 0.047 0.000 1.109 137 I CA -1.556 59.777 61.300 0.055 0.000 1.412 137 I CB 0.407 38.450 38.000 0.072 0.000 1.396 137 I HN -0.355 nan 8.210 nan 0.000 0.543 138 P HA 0.004 nan 4.420 nan 0.000 0.264 138 P C -0.944 176.253 177.300 -0.172 0.000 1.193 138 P CA 0.207 63.255 63.100 -0.085 0.000 0.763 138 P CB 0.254 31.910 31.700 -0.074 0.000 0.810 139 F N 3.877 123.608 119.950 -0.366 0.000 2.482 139 F HA 0.382 4.909 4.527 -0.000 0.000 0.331 139 F C -0.210 175.356 175.800 -0.391 0.000 1.115 139 F CA -0.450 57.388 58.000 -0.271 0.000 0.955 139 F CB 1.140 40.075 39.000 -0.110 0.000 1.136 139 F HN 0.330 nan 8.300 nan 0.000 0.452 140 H N 6.457 125.173 119.070 -0.591 0.000 2.762 140 H HA 0.107 4.663 4.556 -0.000 0.000 0.310 140 H C -1.426 173.728 175.328 -0.289 0.000 1.004 140 H CA -0.562 55.324 56.048 -0.269 0.000 1.267 140 H CB 1.045 30.686 29.762 -0.200 0.000 1.437 140 H HN 0.613 nan 8.280 nan 0.000 0.498 141 Y N 4.661 124.950 120.300 -0.019 0.000 2.486 141 Y HA 0.221 4.771 4.550 -0.000 0.000 0.348 141 Y C -0.680 175.245 175.900 0.042 0.000 1.000 141 Y CA -0.793 57.356 58.100 0.082 0.000 1.253 141 Y CB 0.162 38.763 38.460 0.236 0.000 1.140 141 Y HN 0.509 nan 8.280 nan 0.000 0.526 142 L N 10.378 131.503 121.223 -0.164 0.000 2.495 142 L HA 0.347 4.687 4.340 -0.000 0.000 0.248 142 L C -2.384 174.320 176.870 -0.276 0.000 1.229 142 L CA -1.933 52.763 54.840 -0.240 0.000 0.942 142 L CB 1.063 43.054 42.059 -0.113 0.000 1.242 142 L HN 0.504 nan 8.230 nan 0.000 0.484 143 P HA 0.174 nan 4.420 nan 0.000 0.272 143 P C -0.695 176.492 177.300 -0.189 0.000 1.230 143 P CA -0.096 62.800 63.100 -0.341 0.000 0.788 143 P CB 2.566 34.001 31.700 -0.441 0.000 0.949 144 V N 1.162 121.006 119.914 -0.117 0.000 2.969 144 V HA 0.609 4.729 4.120 -0.000 0.000 0.304 144 V C -0.711 175.350 176.094 -0.055 0.000 1.192 144 V CA -0.223 62.035 62.300 -0.070 0.000 0.962 144 V CB 2.405 34.211 31.823 -0.029 0.000 1.045 144 V HN 0.924 nan 8.190 nan 0.000 0.428 145 T N 3.003 117.532 114.554 -0.042 0.000 2.887 145 T HA 0.627 4.977 4.350 -0.000 0.000 0.292 145 T C -2.401 172.287 174.700 -0.021 0.000 1.087 145 T CA -1.701 60.382 62.100 -0.029 0.000 1.009 145 T CB 1.843 70.694 68.868 -0.028 0.000 1.203 145 T HN 0.379 nan 8.240 nan 0.000 0.518 146 P HA -0.060 nan 4.420 nan 0.000 0.216 146 P C 1.648 178.941 177.300 -0.012 0.000 1.150 146 P CA 1.661 64.756 63.100 -0.009 0.000 0.843 146 P CB -0.343 31.354 31.700 -0.005 0.000 0.787 147 A N -0.677 122.134 122.820 -0.014 0.000 2.019 147 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 147 A C 1.908 179.479 177.584 -0.020 0.000 1.164 147 A CA 2.223 54.251 52.037 -0.015 0.000 0.644 147 A CB -1.591 17.400 19.000 -0.015 0.000 0.805 147 A HN 0.375 nan 8.150 nan 0.000 0.449 148 T N -3.941 110.598 114.554 -0.026 0.000 3.129 148 T HA 0.261 4.611 4.350 -0.000 0.000 0.267 148 T C 1.276 175.955 174.700 -0.034 0.000 1.018 148 T CA 0.382 62.462 62.100 -0.033 0.000 0.903 148 T CB 0.258 69.100 68.868 -0.043 0.000 1.067 148 T HN 0.416 nan 8.240 nan 0.000 0.549 149 K N 1.345 121.730 120.400 -0.024 0.000 2.057 149 K HA 0.035 4.355 4.320 -0.000 0.000 0.207 149 K C 2.486 179.070 176.600 -0.026 0.000 1.049 149 K CA 1.213 57.490 56.287 -0.017 0.000 0.931 149 K CB -0.539 31.958 32.500 -0.005 0.000 0.714 149 K HN 0.409 nan 8.250 nan 0.000 0.440 150 A N 1.194 123.997 122.820 -0.029 0.000 1.883 150 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 150 A C 2.332 179.884 177.584 -0.055 0.000 1.186 150 A CA 2.113 54.126 52.037 -0.039 0.000 0.624 150 A CB -0.861 18.120 19.000 -0.033 0.000 0.822 150 A HN 0.480 nan 8.150 nan 0.000 0.444 151 A N -1.304 121.485 122.820 -0.052 0.000 1.873 151 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 151 A C 2.240 179.780 177.584 -0.074 0.000 1.186 151 A CA 1.769 53.770 52.037 -0.061 0.000 0.616 151 A CB -0.545 18.424 19.000 -0.053 0.000 0.823 151 A HN 0.591 nan 8.150 nan 0.000 0.442 152 Q N -0.156 119.604 119.800 -0.067 0.000 2.079 152 Q HA -0.188 4.151 4.340 -0.000 0.000 0.200 152 Q C 1.843 177.792 176.000 -0.085 0.000 0.974 152 Q CA 1.802 57.561 55.803 -0.073 0.000 0.840 152 Q CB -0.202 28.505 28.738 -0.053 0.000 0.898 152 Q HN 0.788 nan 8.270 nan 0.000 0.430 153 E N -0.099 120.055 120.200 -0.076 0.000 2.153 153 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 153 E C 2.044 178.539 176.600 -0.175 0.000 0.988 153 E CA 1.006 57.343 56.400 -0.106 0.000 0.811 153 E CB -0.064 29.589 29.700 -0.078 0.000 0.746 153 E HN 0.198 nan 8.360 nan 0.000 0.466 154 S N 0.658 116.266 115.700 -0.154 0.000 2.356 154 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 154 S C 1.955 176.446 174.600 -0.182 0.000 1.032 154 S CA 1.366 59.461 58.200 -0.176 0.000 1.005 154 S CB -0.027 63.100 63.200 -0.123 0.000 0.867 154 S HN 0.237 nan 8.310 nan 0.000 0.449 155 Q N 0.110 119.821 119.800 -0.148 0.000 2.170 155 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 155 Q C 2.153 178.040 176.000 -0.187 0.000 0.976 155 Q CA 1.459 57.172 55.803 -0.150 0.000 0.858 155 Q CB -0.251 28.411 28.738 -0.127 0.000 0.907 155 Q HN 0.581 nan 8.270 nan 0.000 0.433 156 I N 0.863 121.318 120.570 -0.191 0.000 2.179 156 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 156 I C 2.136 178.133 176.117 -0.200 0.000 1.088 156 I CA 1.341 62.522 61.300 -0.199 0.000 1.357 156 I CB -0.243 37.648 38.000 -0.182 0.000 1.051 156 I HN 0.151 nan 8.210 nan 0.000 0.409 157 K N 0.453 120.658 120.400 -0.324 0.000 2.044 157 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 157 K C 1.925 178.425 176.600 -0.168 0.000 1.049 157 K CA 2.097 58.075 56.287 -0.515 0.000 0.927 157 K CB -0.378 31.586 32.500 -0.892 0.000 0.713 157 K HN 0.227 nan 8.250 nan 0.000 0.443 158 N N 1.117 119.719 118.700 -0.164 0.000 2.188 158 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 158 N C 1.581 177.040 175.510 -0.085 0.000 1.018 158 N CA 1.054 54.048 53.050 -0.095 0.000 0.858 158 N CB -0.025 38.399 38.487 -0.105 0.000 0.989 158 N HN 0.103 nan 8.380 nan 0.000 0.426 159 I N -0.529 119.949 120.570 -0.153 0.000 2.179 159 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 159 I C 2.047 178.114 176.117 -0.084 0.000 1.088 159 I CA 0.641 61.820 61.300 -0.201 0.000 1.357 159 I CB -0.234 37.517 38.000 -0.414 0.000 1.051 159 I HN 0.009 nan 8.210 nan 0.000 0.409 160 V N 0.459 120.361 119.914 -0.020 0.000 2.287 160 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 160 V C 2.477 178.617 176.094 0.076 0.000 1.053 160 V CA 2.566 64.902 62.300 0.059 0.000 1.027 160 V CB -0.935 31.009 31.823 0.201 0.000 0.646 160 V HN 0.487 nan 8.190 nan 0.000 0.447 161 T N -0.875 113.755 114.554 0.126 0.000 2.732 161 T HA -0.173 4.177 4.350 -0.000 0.000 0.261 161 T C 1.940 176.667 174.700 0.045 0.000 1.040 161 T CA 1.217 63.379 62.100 0.103 0.000 1.145 161 T CB -0.242 68.712 68.868 0.144 0.000 0.866 161 T HN 0.454 nan 8.240 nan 0.000 0.427 162 Q N 1.333 121.148 119.800 0.024 0.000 2.124 162 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 162 Q C 2.689 178.698 176.000 0.015 0.000 0.977 162 Q CA 1.673 57.484 55.803 0.013 0.000 0.850 162 Q CB -0.464 28.273 28.738 -0.001 0.000 0.901 162 Q HN 0.661 nan 8.270 nan 0.000 0.429 163 S N 0.056 115.763 115.700 0.010 0.000 2.555 163 S HA -0.101 4.368 4.470 -0.000 0.000 0.230 163 S C 0.659 175.268 174.600 0.014 0.000 0.978 163 S CA 0.263 58.473 58.200 0.016 0.000 0.934 163 S CB -0.066 63.142 63.200 0.013 0.000 0.766 163 S HN 0.349 nan 8.310 nan 0.000 0.533 164 Q N -0.086 119.723 119.800 0.015 0.000 2.481 164 Q HA -0.192 4.147 4.340 -0.000 0.000 0.272 164 Q C 0.258 176.262 176.000 0.007 0.000 1.157 164 Q CA 0.360 56.171 55.803 0.014 0.000 0.935 164 Q CB -2.596 26.152 28.738 0.018 0.000 1.338 164 Q HN 0.865 nan 8.270 nan 0.000 0.494 165 A N 0.799 123.617 122.820 -0.003 0.000 2.566 165 A HA -0.032 4.287 4.320 -0.000 0.000 0.245 165 A C 0.982 178.558 177.584 -0.013 0.000 1.056 165 A CA 0.583 52.610 52.037 -0.016 0.000 0.757 165 A CB 0.252 19.231 19.000 -0.034 0.000 0.979 165 A HN 0.288 nan 8.150 nan 0.000 0.508 166 D N 0.651 121.058 120.400 0.012 0.000 2.249 166 D HA 0.058 4.697 4.640 -0.000 0.000 0.205 166 D C 0.144 176.459 176.300 0.026 0.000 0.962 166 D CA 1.008 55.048 54.000 0.067 0.000 0.860 166 D CB 0.135 41.018 40.800 0.139 0.000 0.955 166 D HN 0.404 nan 8.370 nan 0.000 0.505 167 L N 0.601 121.761 121.223 -0.105 0.000 2.436 167 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 167 L C -1.707 175.023 176.870 -0.234 0.000 0.974 167 L CA -0.739 53.898 54.840 -0.338 0.000 0.826 167 L CB 2.103 43.815 42.059 -0.579 0.000 1.291 167 L HN -0.301 nan 8.230 nan 0.000 0.406 168 I N 5.346 125.777 120.570 -0.231 0.000 2.378 168 I HA 0.523 4.693 4.170 -0.000 0.000 0.291 168 I C -0.605 175.400 176.117 -0.187 0.000 0.992 168 I CA -0.516 60.685 61.300 -0.165 0.000 1.154 168 I CB 1.903 39.840 38.000 -0.104 0.000 1.315 168 I HN 0.234 nan 8.210 nan 0.000 0.448 169 V N 7.020 126.836 119.914 -0.164 0.000 2.384 169 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 169 V C 0.043 176.073 176.094 -0.107 0.000 1.020 169 V CA -0.666 61.542 62.300 -0.153 0.000 0.850 169 V CB 1.512 33.252 31.823 -0.139 0.000 0.987 169 V HN 0.448 nan 8.190 nan 0.000 0.436 170 L N 4.917 126.089 121.223 -0.085 0.000 2.302 170 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 170 L C 0.736 177.611 176.870 0.008 0.000 1.090 170 L CA -0.212 54.621 54.840 -0.011 0.000 0.866 170 L CB 0.797 42.878 42.059 0.038 0.000 1.244 170 L HN 0.723 nan 8.230 nan 0.000 0.435 171 A N 4.896 127.725 122.820 0.014 0.000 3.016 171 A HA 0.388 4.707 4.320 -0.000 0.000 0.303 171 A C 0.693 178.276 177.584 -0.001 0.000 1.507 171 A CA -0.495 51.532 52.037 -0.016 0.000 1.196 171 A CB -0.216 18.763 19.000 -0.035 0.000 1.169 171 A HN 0.709 nan 8.150 nan 0.000 0.544 172 R N -0.729 119.779 120.500 0.013 0.000 3.525 172 R HA -0.219 4.121 4.340 -0.000 0.000 0.276 172 R C -0.268 176.102 176.300 0.116 0.000 1.116 172 R CA 0.780 56.897 56.100 0.029 0.000 0.745 172 R CB -2.809 27.470 30.300 -0.036 0.000 1.185 172 R HN 0.775 nan 8.270 nan 0.000 0.454 176 I N 2.377 122.962 120.570 0.025 0.000 2.598 176 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 176 I C 0.355 176.530 176.117 0.097 0.000 1.140 176 I CA 0.078 61.419 61.300 0.068 0.000 1.420 176 I CB 0.247 38.276 38.000 0.047 0.000 1.387 176 I HN 0.291 nan 8.210 nan 0.000 0.553 177 L N 6.616 127.911 121.223 0.119 0.000 2.331 177 L HA 0.220 4.560 4.340 -0.000 0.000 0.278 177 L C 0.869 177.786 176.870 0.079 0.000 1.106 177 L CA -0.429 54.480 54.840 0.116 0.000 0.824 177 L CB 0.689 42.824 42.059 0.126 0.000 1.142 177 L HN 0.724 nan 8.230 nan 0.000 0.443 178 S N 0.813 116.550 115.700 0.062 0.000 2.576 178 S HA -0.011 4.458 4.470 -0.000 0.000 0.272 178 S C 0.757 175.388 174.600 0.052 0.000 1.352 178 S CA -0.603 57.624 58.200 0.045 0.000 1.021 178 S CB 0.871 64.088 63.200 0.027 0.000 0.887 178 S HN 0.619 nan 8.310 nan 0.000 0.542 179 D N 1.069 121.495 120.400 0.044 0.000 2.158 179 D HA -0.142 4.497 4.640 -0.000 0.000 0.197 179 D C 1.456 177.789 176.300 0.055 0.000 0.995 179 D CA 1.899 55.928 54.000 0.048 0.000 0.846 179 D CB -0.592 40.230 40.800 0.037 0.000 0.941 179 D HN 0.889 nan 8.370 nan 0.000 0.456 180 D N -0.392 120.035 120.400 0.044 0.000 2.097 180 D HA -0.148 4.491 4.640 -0.000 0.000 0.195 180 D C 1.992 178.336 176.300 0.073 0.000 0.989 180 D CA 0.557 54.585 54.000 0.047 0.000 0.827 180 D CB -0.057 40.752 40.800 0.016 0.000 0.966 180 D HN 0.020 nan 8.370 nan 0.000 0.456 181 L N 0.060 121.318 121.223 0.057 0.000 2.072 181 L HA -0.014 4.325 4.340 -0.000 0.000 0.205 181 L C 2.244 179.207 176.870 0.156 0.000 1.079 181 L CA 1.489 56.378 54.840 0.082 0.000 0.752 181 L CB -0.760 41.321 42.059 0.037 0.000 0.906 181 L HN -0.041 nan 8.230 nan 0.000 0.436 182 S N -0.105 115.664 115.700 0.116 0.000 2.370 182 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 182 S C 2.113 176.780 174.600 0.113 0.000 1.033 182 S CA 1.206 59.474 58.200 0.112 0.000 1.011 182 S CB -0.640 62.616 63.200 0.093 0.000 0.852 182 S HN 0.662 nan 8.310 nan 0.000 0.457 183 A N 0.878 123.764 122.820 0.111 0.000 1.908 183 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 183 A C 1.914 179.572 177.584 0.123 0.000 1.181 183 A CA 1.580 53.677 52.037 0.100 0.000 0.627 183 A CB -0.893 18.162 19.000 0.091 0.000 0.818 183 A HN 0.524 nan 8.150 nan 0.000 0.445 184 F N 0.369 120.326 119.950 0.012 0.000 2.171 184 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 184 F C 1.717 177.519 175.800 0.004 0.000 1.090 184 F CA 1.653 59.655 58.000 0.004 0.000 1.293 184 F CB -0.116 38.881 39.000 -0.006 0.000 1.013 184 F HN 0.124 nan 8.300 nan 0.000 0.486 185 L N -0.589 120.678 121.223 0.073 0.000 2.492 185 L HA 0.011 4.350 4.340 -0.000 0.000 0.223 185 L C 1.324 178.179 176.870 -0.025 0.000 1.132 185 L CA 0.056 54.889 54.840 -0.012 0.000 0.850 185 L CB -0.688 41.426 42.059 0.090 0.000 0.966 185 L HN -0.025 nan 8.230 nan 0.000 0.454 186 S N 0.063 115.762 115.700 -0.002 0.000 2.593 186 S HA 0.182 4.652 4.470 -0.000 0.000 0.300 186 S C 1.319 175.904 174.600 -0.026 0.000 1.267 186 S CA 0.864 59.069 58.200 0.009 0.000 1.065 186 S CB 0.312 63.520 63.200 0.014 0.000 0.807 186 S HN 0.649 nan 8.310 nan 0.000 0.499 187 G N 4.324 113.103 108.800 -0.037 0.000 2.253 187 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 187 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 187 G C 0.435 175.336 174.900 0.001 0.000 0.998 187 G CA 0.538 45.571 45.100 -0.113 0.000 0.621 187 G HN 0.995 nan 8.290 nan 0.000 0.524 188 R N -1.367 119.170 120.500 0.061 0.000 2.592 188 R HA 0.574 4.914 4.340 -0.000 0.000 0.439 188 R C -0.043 176.215 176.300 -0.071 0.000 0.995 188 R CA 0.200 56.328 56.100 0.047 0.000 1.141 188 R CB -0.140 30.155 30.300 -0.008 0.000 1.495 188 R HN 0.622 nan 8.270 nan 0.000 0.579 189 C N 1.654 120.981 119.300 0.045 0.000 2.481 189 C HA 0.630 5.089 4.460 -0.000 0.000 0.324 189 C C -0.807 174.149 174.990 -0.057 0.000 1.170 189 C CA -0.618 58.373 59.018 -0.046 0.000 1.361 189 C CB 0.724 28.457 27.740 -0.011 0.000 1.977 189 C HN 0.571 nan 8.230 nan 0.000 0.459 190 I N 5.434 125.870 120.570 -0.224 0.000 2.378 190 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 190 I C -0.297 175.658 176.117 -0.271 0.000 0.992 190 I CA -0.117 60.982 61.300 -0.335 0.000 1.154 190 I CB 1.557 39.320 38.000 -0.395 0.000 1.315 190 I HN 0.667 nan 8.210 nan 0.000 0.448 191 N N 5.336 123.812 118.700 -0.372 0.000 2.417 191 N HA 0.511 5.251 4.740 -0.000 0.000 0.300 191 N C -1.198 174.188 175.510 -0.207 0.000 1.102 191 N CA -0.516 52.364 53.050 -0.284 0.000 0.886 191 N CB 1.682 39.952 38.487 -0.361 0.000 1.203 191 N HN 0.487 nan 8.380 nan 0.000 0.496 192 I N 2.289 122.840 120.570 -0.032 0.000 2.312 192 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 192 I C -0.943 175.296 176.117 0.204 0.000 1.008 192 I CA -0.466 60.872 61.300 0.064 0.000 1.226 192 I CB 0.195 38.216 38.000 0.035 0.000 1.371 192 I HN 0.644 nan 8.210 nan 0.000 0.468 193 H N 6.553 125.752 119.070 0.214 0.000 2.467 193 H HA 0.441 4.997 4.556 -0.000 0.000 0.326 193 H C -0.152 175.326 175.328 0.250 0.000 1.094 193 H CA -0.519 55.697 56.048 0.279 0.000 1.253 193 H CB 0.752 30.665 29.762 0.251 0.000 1.439 193 H HN 0.578 nan 8.280 nan 0.000 0.479 194 H N 2.943 121.630 119.070 -0.639 0.000 2.713 194 H HA 0.289 4.845 4.556 -0.001 0.000 0.294 194 H C -0.666 174.293 175.328 -0.615 0.000 1.366 194 H CA -0.122 55.645 56.048 -0.468 0.000 1.139 194 H CB -1.094 28.444 29.762 -0.373 0.000 1.487 194 H HN 0.426 nan 8.280 nan 0.000 0.504 195 S N -0.443 115.061 115.700 -0.327 0.000 2.671 195 S HA 0.333 4.803 4.470 -0.000 0.000 0.277 195 S C -0.782 173.976 174.600 0.263 0.000 1.165 195 S CA -1.074 57.134 58.200 0.012 0.000 0.822 195 S CB 1.363 64.654 63.200 0.152 0.000 1.150 195 S HN 0.119 nan 8.310 nan 0.000 0.479 196 F N 2.708 122.725 119.950 0.112 0.000 2.651 196 F HA 0.426 4.952 4.527 -0.001 0.000 0.347 196 F C -0.082 175.739 175.800 0.036 0.000 1.284 196 F CA -2.047 55.996 58.000 0.072 0.000 1.175 196 F CB -1.460 37.577 39.000 0.062 0.000 1.542 196 F HN 0.467 nan 8.300 nan 0.000 0.661 197 L N 7.267 128.591 121.223 0.168 0.000 2.506 197 L HA 0.076 4.415 4.340 -0.000 0.000 0.281 197 L C -0.963 175.786 176.870 -0.203 0.000 1.228 197 L CA -1.022 53.795 54.840 -0.038 0.000 0.850 197 L CB 0.372 42.413 42.059 -0.031 0.000 1.110 197 L HN 0.333 nan 8.230 nan 0.000 0.496 198 P HA 0.021 nan 4.420 nan 0.000 0.249 198 P C 0.566 177.717 177.300 -0.248 0.000 1.229 198 P CA 0.139 63.112 63.100 -0.212 0.000 0.788 198 P CB 0.249 31.832 31.700 -0.194 0.000 1.072 199 G N 0.334 108.920 108.800 -0.356 0.000 2.491 199 G HA2 0.193 4.153 3.960 -0.000 0.000 0.242 199 G HA3 0.193 4.153 3.960 -0.000 0.000 0.242 199 G C -0.303 174.415 174.900 -0.304 0.000 1.266 199 G CA -0.271 44.499 45.100 -0.548 0.000 0.844 199 G HN 0.022 nan 8.290 nan 0.000 0.571 200 F N -1.411 118.523 119.950 -0.027 0.000 3.027 200 F HA -0.190 4.337 4.527 -0.000 0.000 0.276 200 F C 1.223 177.060 175.800 0.062 0.000 0.967 200 F CA 0.315 58.315 58.000 0.000 0.000 0.929 200 F CB -2.182 36.806 39.000 -0.020 0.000 0.873 200 F HN 0.470 nan 8.300 nan 0.000 0.787 201 K N 0.500 120.949 120.400 0.083 0.000 2.380 201 K HA 0.450 4.770 4.320 -0.000 0.000 0.267 201 K C 1.226 177.849 176.600 0.039 0.000 0.990 201 K CA 0.435 56.690 56.287 -0.053 0.000 0.946 201 K CB 0.284 32.709 32.500 -0.124 0.000 0.937 201 K HN 0.590 nan 8.250 nan 0.000 0.491 202 G N 0.345 109.152 108.800 0.012 0.000 2.484 202 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.225 202 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.225 202 G C -0.805 174.157 174.900 0.104 0.000 1.250 202 G CA -0.443 44.692 45.100 0.059 0.000 0.926 202 G HN 0.840 nan 8.290 nan 0.000 0.581 203 A N 0.013 122.872 122.820 0.066 0.000 2.354 203 A HA 0.665 4.984 4.320 -0.000 0.000 0.269 203 A C 1.051 178.649 177.584 0.023 0.000 1.109 203 A CA 1.002 53.072 52.037 0.055 0.000 0.800 203 A CB 0.013 19.038 19.000 0.043 0.000 1.045 203 A HN 1.639 nan 8.150 nan 0.000 0.489 204 K N 0.951 121.362 120.400 0.019 0.000 3.257 204 K HA -0.129 4.191 4.320 -0.000 0.000 0.270 204 K C -1.930 174.645 176.600 -0.041 0.000 0.984 204 K CA 0.736 57.038 56.287 0.024 0.000 0.739 204 K CB -1.115 31.374 32.500 -0.018 0.000 1.351 204 K HN 0.671 nan 8.250 nan 0.000 0.463 205 P HA -0.181 nan 4.420 nan 0.000 0.220 205 P C 0.995 178.031 177.300 -0.440 0.000 1.148 205 P CA 1.297 64.174 63.100 -0.373 0.000 0.803 205 P CB -0.000 31.311 31.700 -0.648 0.000 0.782 206 Y N -0.394 119.811 120.300 -0.158 0.000 2.286 206 Y HA -0.108 4.442 4.550 -0.000 0.000 0.293 206 Y C 2.710 178.484 175.900 -0.210 0.000 1.124 206 Y CA 1.182 59.172 58.100 -0.183 0.000 1.178 206 Y CB -1.528 36.851 38.460 -0.134 0.000 1.010 206 Y HN 0.110 nan 8.280 nan 0.000 0.536 207 H N -0.673 118.395 119.070 -0.003 0.000 2.389 207 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 207 H C 2.054 177.344 175.328 -0.063 0.000 1.081 207 H CA 1.690 57.737 56.048 -0.001 0.000 1.345 207 H CB -0.198 29.570 29.762 0.010 0.000 1.393 207 H HN 0.359 nan 8.280 nan 0.000 0.520 208 Q N -0.011 119.748 119.800 -0.068 0.000 2.061 208 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 208 Q C 2.593 178.223 176.000 -0.617 0.000 0.984 208 Q CA 1.303 56.960 55.803 -0.244 0.000 0.846 208 Q CB -0.175 28.432 28.738 -0.219 0.000 0.902 208 Q HN 0.528 nan 8.270 nan 0.000 0.421 209 A N 0.545 122.784 122.820 -0.967 0.000 1.902 209 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 209 A C 1.807 179.242 177.584 -0.249 0.000 1.181 209 A CA 1.920 53.396 52.037 -0.936 0.000 0.623 209 A CB -0.788 17.875 19.000 -0.562 0.000 0.818 209 A HN 0.509 nan 8.150 nan 0.000 0.443 210 H N -0.154 118.786 119.070 -0.217 0.000 2.321 210 H HA -0.086 4.469 4.556 -0.001 0.000 0.300 210 H C 2.107 177.400 175.328 -0.057 0.000 1.087 210 H CA 2.458 58.440 56.048 -0.111 0.000 1.319 210 H CB -0.508 29.172 29.762 -0.136 0.000 1.379 210 H HN 0.345 nan 8.280 nan 0.000 0.501 211 T N 0.274 114.747 114.554 -0.135 0.000 2.665 211 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 211 T C 2.042 176.692 174.700 -0.084 0.000 1.035 211 T CA 1.819 63.847 62.100 -0.119 0.000 1.151 211 T CB -0.290 68.581 68.868 0.005 0.000 0.862 211 T HN 0.191 nan 8.240 nan 0.000 0.438 212 R N 0.986 121.480 120.500 -0.010 0.000 2.189 212 R HA 0.078 4.417 4.340 -0.000 0.000 0.223 212 R C 1.529 177.861 176.300 0.053 0.000 1.092 212 R CA 1.107 57.261 56.100 0.090 0.000 0.989 212 R CB -0.806 29.685 30.300 0.319 0.000 0.876 212 R HN 0.508 nan 8.270 nan 0.000 0.457 213 G N 0.054 108.851 108.800 -0.006 0.000 2.160 213 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 213 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 213 G C 0.139 175.082 174.900 0.071 0.000 1.022 213 G CA 0.248 45.348 45.100 0.001 0.000 0.741 213 G HN 0.557 nan 8.290 nan 0.000 0.508 214 V N -2.765 117.225 119.914 0.127 0.000 2.999 214 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 214 V C 1.183 177.350 176.094 0.121 0.000 1.084 214 V CA 0.275 62.673 62.300 0.162 0.000 1.155 214 V CB 1.098 33.088 31.823 0.277 0.000 0.975 214 V HN 0.108 nan 8.190 nan 0.000 0.490 215 K N 2.187 122.657 120.400 0.116 0.000 2.373 215 K HA 0.497 4.816 4.320 -0.000 0.000 0.202 215 K C -0.655 175.991 176.600 0.077 0.000 1.025 215 K CA 0.139 56.489 56.287 0.105 0.000 1.115 215 K CB 0.119 32.691 32.500 0.120 0.000 0.858 215 K HN 0.678 nan 8.250 nan 0.000 0.525 216 L N 0.684 121.948 121.223 0.068 0.000 2.472 216 L HA 0.513 4.852 4.340 -0.000 0.000 0.260 216 L C -0.446 176.481 176.870 0.096 0.000 0.963 216 L CA -0.812 54.026 54.840 -0.004 0.000 0.829 216 L CB 2.128 44.110 42.059 -0.128 0.000 1.348 216 L HN -0.045 nan 8.230 nan 0.000 0.408 217 I N -1.357 119.250 120.570 0.062 0.000 2.797 217 I HA 1.070 5.240 4.170 -0.000 0.000 0.307 217 I C 0.064 176.219 176.117 0.063 0.000 1.033 217 I CA -0.548 60.841 61.300 0.148 0.000 1.071 217 I CB 2.165 40.281 38.000 0.194 0.000 1.255 217 I HN 0.550 nan 8.210 nan 0.000 0.445 218 G N 1.533 110.408 108.800 0.125 0.000 2.708 218 G HA2 0.808 4.768 3.960 -0.000 0.000 0.289 218 G HA3 0.808 4.768 3.960 -0.000 0.000 0.289 218 G C -1.973 172.994 174.900 0.111 0.000 1.416 218 G CA -0.649 44.462 45.100 0.019 0.000 0.829 218 G HN 1.023 nan 8.290 nan 0.000 0.480 219 A N -0.530 122.338 122.820 0.079 0.000 2.454 219 A HA 0.910 5.229 4.320 -0.000 0.000 0.302 219 A C -0.564 177.099 177.584 0.132 0.000 1.079 219 A CA -0.615 51.492 52.037 0.118 0.000 0.731 219 A CB 1.957 21.026 19.000 0.115 0.000 1.299 219 A HN 0.871 nan 8.150 nan 0.000 0.413 220 T N 1.409 116.074 114.554 0.185 0.000 2.881 220 T HA 0.630 4.979 4.350 -0.000 0.000 0.291 220 T C -0.257 174.572 174.700 0.216 0.000 0.990 220 T CA 0.047 62.270 62.100 0.205 0.000 0.976 220 T CB 1.426 70.447 68.868 0.256 0.000 0.970 220 T HN 1.249 nan 8.240 nan 0.000 0.438 221 A N 3.712 126.602 122.820 0.118 0.000 2.301 221 A HA 0.772 5.092 4.320 -0.000 0.000 0.298 221 A C -0.298 177.310 177.584 0.040 0.000 1.185 221 A CA -0.458 51.593 52.037 0.024 0.000 0.830 221 A CB -0.111 18.856 19.000 -0.055 0.000 1.112 221 A HN 1.087 nan 8.150 nan 0.000 0.508 222 H N -0.694 118.327 119.070 -0.082 0.000 3.016 222 H HA 0.699 5.255 4.556 -0.001 0.000 0.362 222 H C -1.411 173.834 175.328 -0.140 0.000 1.233 222 H CA -1.128 54.865 56.048 -0.091 0.000 1.124 222 H CB 0.387 30.158 29.762 0.016 0.000 1.850 222 H HN 0.339 nan 8.280 nan 0.000 0.549 223 F N 1.087 121.083 119.950 0.078 0.000 2.471 223 F HA 0.299 4.826 4.527 -0.000 0.000 0.353 223 F C 0.347 176.214 175.800 0.112 0.000 1.113 223 F CA -0.333 57.687 58.000 0.033 0.000 1.262 223 F CB 0.904 39.943 39.000 0.065 0.000 1.146 223 F HN 0.335 nan 8.300 nan 0.000 0.578 224 V N 2.610 122.658 119.914 0.224 0.000 2.498 224 V HA 0.425 4.544 4.120 -0.000 0.000 0.279 224 V C 0.177 176.376 176.094 0.175 0.000 1.048 224 V CA -0.268 62.144 62.300 0.186 0.000 0.967 224 V CB 1.167 33.049 31.823 0.100 0.000 0.988 224 V HN 0.937 nan 8.190 nan 0.000 0.473 225 T N 1.471 116.117 114.554 0.153 0.000 2.887 225 T HA 0.648 4.998 4.350 -0.000 0.000 0.292 225 T C 1.021 175.772 174.700 0.084 0.000 1.087 225 T CA -0.069 62.093 62.100 0.104 0.000 1.009 225 T CB 1.897 70.820 68.868 0.092 0.000 1.203 225 T HN 0.649 nan 8.240 nan 0.000 0.518 226 A N 0.780 123.640 122.820 0.067 0.000 1.986 226 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 226 A C 0.914 178.527 177.584 0.048 0.000 1.171 226 A CA 1.492 53.563 52.037 0.057 0.000 0.640 226 A CB -1.069 17.960 19.000 0.048 0.000 0.811 226 A HN 0.905 nan 8.150 nan 0.000 0.451 227 D N -2.025 118.401 120.400 0.044 0.000 2.507 227 D HA 0.557 5.197 4.640 -0.000 0.000 0.280 227 D C 0.431 176.745 176.300 0.024 0.000 1.219 227 D CA 0.333 54.352 54.000 0.030 0.000 1.085 227 D CB -0.107 40.709 40.800 0.026 0.000 1.134 227 D HN 0.355 nan 8.370 nan 0.000 0.583 232 P HA 0.211 nan 4.420 nan 0.000 0.261 232 P C 0.292 177.747 177.300 0.257 0.000 1.203 232 P CA 0.011 63.247 63.100 0.227 0.000 0.767 232 P CB 0.353 32.219 31.700 0.277 0.000 0.785 233 I N 4.071 124.729 120.570 0.147 0.000 2.648 233 I HA 0.011 4.180 4.170 -0.000 0.000 0.284 233 I C 1.643 177.810 176.117 0.084 0.000 1.153 233 I CA 0.429 61.801 61.300 0.120 0.000 1.426 233 I CB 0.490 38.531 38.000 0.068 0.000 1.381 233 I HN 0.410 nan 8.210 nan 0.000 0.571 234 I N 4.531 125.122 120.570 0.035 0.000 3.136 234 I HA 0.312 4.482 4.170 -0.000 0.000 0.262 234 I C 0.720 176.826 176.117 -0.018 0.000 1.132 234 I CA 0.291 61.576 61.300 -0.025 0.000 1.450 234 I CB 0.317 38.221 38.000 -0.160 0.000 1.315 234 I HN 0.656 nan 8.210 nan 0.000 0.460 235 A N 0.447 123.266 122.820 -0.002 0.000 2.604 235 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 235 A C -1.400 176.203 177.584 0.033 0.000 1.067 235 A CA -0.404 51.636 52.037 0.004 0.000 0.683 235 A CB 1.688 20.681 19.000 -0.012 0.000 1.281 235 A HN 0.166 nan 8.150 nan 0.000 0.407 236 Q N 0.256 120.071 119.800 0.025 0.000 2.416 236 Q HA 0.624 4.963 4.340 -0.000 0.000 0.281 236 Q C -1.868 174.101 176.000 -0.052 0.000 1.067 236 Q CA -0.820 54.997 55.803 0.024 0.000 0.809 236 Q CB 2.964 31.755 28.738 0.089 0.000 1.418 236 Q HN 0.745 nan 8.270 nan 0.000 0.411 237 D N 0.072 120.411 120.400 -0.101 0.000 2.615 237 D HA 0.665 5.305 4.640 -0.000 0.000 0.267 237 D C -1.680 174.483 176.300 -0.228 0.000 1.236 237 D CA -0.423 53.490 54.000 -0.145 0.000 0.839 237 D CB 2.406 43.164 40.800 -0.070 0.000 1.380 237 D HN 0.357 nan 8.370 nan 0.000 0.433 238 V N -1.772 118.002 119.914 -0.232 0.000 3.206 238 V HA 0.875 4.995 4.120 -0.000 0.000 0.305 238 V C -1.262 174.734 176.094 -0.164 0.000 1.257 238 V CA -0.728 61.415 62.300 -0.262 0.000 1.057 238 V CB 2.290 33.847 31.823 -0.443 0.000 1.075 238 V HN 0.493 nan 8.190 nan 0.000 0.443 239 E N 0.208 120.321 120.200 -0.145 0.000 2.331 239 E HA 0.442 4.792 4.350 -0.000 0.000 0.275 239 E C -1.329 175.206 176.600 -0.110 0.000 0.895 239 E CA -0.588 55.761 56.400 -0.085 0.000 0.753 239 E CB 1.852 31.531 29.700 -0.034 0.000 1.216 239 E HN 0.898 nan 8.360 nan 0.000 0.434 240 H N 0.839 119.896 119.070 -0.022 0.000 2.848 240 H HA 0.226 4.781 4.556 -0.001 0.000 0.341 240 H C 0.488 175.807 175.328 -0.016 0.000 1.060 240 H CA 0.202 56.244 56.048 -0.010 0.000 1.444 240 H CB 0.903 30.658 29.762 -0.011 0.000 1.446 240 H HN 0.258 nan 8.280 nan 0.000 0.583 241 V N 0.313 120.281 119.914 0.090 0.000 3.158 241 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 241 V C -0.023 176.089 176.094 0.031 0.000 1.181 241 V CA -0.831 61.491 62.300 0.037 0.000 1.054 241 V CB 1.988 33.822 31.823 0.019 0.000 1.085 241 V HN 0.839 nan 8.190 nan 0.000 0.446 242 S N -0.958 114.727 115.700 -0.025 0.000 2.720 242 S HA 0.462 4.931 4.470 -0.000 0.000 0.287 242 S C 0.930 175.486 174.600 -0.074 0.000 1.168 242 S CA -0.001 58.156 58.200 -0.072 0.000 0.832 242 S CB 1.188 64.255 63.200 -0.222 0.000 1.166 242 S HN 1.427 nan 8.310 nan 0.000 0.493 243 H N 0.799 119.887 119.070 0.030 0.000 2.492 243 H HA -0.011 4.544 4.556 -0.001 0.000 0.296 243 H C 1.351 176.702 175.328 0.039 0.000 1.095 243 H CA 1.338 57.402 56.048 0.028 0.000 1.281 243 H CB -0.328 29.442 29.762 0.014 0.000 1.374 243 H HN 0.578 nan 8.280 nan 0.000 0.545 244 R N 0.753 121.045 120.500 -0.347 0.000 2.280 244 R HA 0.009 4.349 4.340 -0.000 0.000 0.207 244 R C -0.167 176.095 176.300 -0.062 0.000 1.043 244 R CA 0.307 56.315 56.100 -0.153 0.000 1.006 244 R CB 0.216 30.381 30.300 -0.225 0.000 0.885 244 R HN 0.360 nan 8.270 nan 0.000 0.467 245 D N 1.708 122.079 120.400 -0.047 0.000 2.317 245 D HA 0.035 4.674 4.640 -0.000 0.000 0.252 245 D C 0.280 176.566 176.300 -0.024 0.000 1.174 245 D CA 0.195 54.169 54.000 -0.044 0.000 0.866 245 D CB 1.462 42.234 40.800 -0.047 0.000 1.127 245 D HN 0.112 nan 8.370 nan 0.000 0.467 246 S N 1.015 116.633 115.700 -0.136 0.000 2.634 246 S HA 0.340 4.810 4.470 -0.000 0.000 0.261 246 S C 1.477 175.787 174.600 -0.484 0.000 1.271 246 S CA -0.273 57.722 58.200 -0.342 0.000 0.985 246 S CB 1.457 64.500 63.200 -0.262 0.000 0.968 246 S HN 0.442 nan 8.310 nan 0.000 0.568 247 A N 0.727 123.068 122.820 -0.798 0.000 1.892 247 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 247 A C 2.242 179.537 177.584 -0.480 0.000 1.188 247 A CA 1.972 53.596 52.037 -0.689 0.000 0.631 247 A CB -1.593 16.770 19.000 -1.062 0.000 0.822 247 A HN 0.856 nan 8.150 nan 0.000 0.447 248 E N -0.131 119.851 120.200 -0.363 0.000 2.110 248 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 248 E C 1.756 178.201 176.600 -0.258 0.000 0.988 248 E CA 1.201 57.452 56.400 -0.249 0.000 0.804 248 E CB -0.586 29.017 29.700 -0.160 0.000 0.745 248 E HN 0.716 nan 8.360 nan 0.000 0.458 249 D N 0.072 120.325 120.400 -0.246 0.000 2.144 249 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 249 D C 2.077 178.213 176.300 -0.274 0.000 0.978 249 D CA 0.792 54.661 54.000 -0.217 0.000 0.833 249 D CB -0.218 40.483 40.800 -0.166 0.000 0.961 249 D HN 0.285 nan 8.370 nan 0.000 0.470 250 L N 0.438 121.469 121.223 -0.320 0.000 2.056 250 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 250 L C 2.580 178.949 176.870 -0.836 0.000 1.078 250 L CA 0.556 55.149 54.840 -0.410 0.000 0.749 250 L CB -0.471 41.437 42.059 -0.250 0.000 0.901 250 L HN -0.070 nan 8.230 nan 0.000 0.433 251 V N 0.243 119.665 119.914 -0.820 0.000 2.324 251 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 251 V C 2.711 178.444 176.094 -0.601 0.000 1.060 251 V CA 2.216 64.003 62.300 -0.854 0.000 1.042 251 V CB -0.771 30.793 31.823 -0.432 0.000 0.650 251 V HN 0.502 nan 8.190 nan 0.000 0.450 252 R N 0.471 120.719 120.500 -0.419 0.000 2.062 252 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 252 R C 2.351 178.479 176.300 -0.287 0.000 1.136 252 R CA 1.749 57.664 56.100 -0.309 0.000 0.948 252 R CB -0.218 29.950 30.300 -0.221 0.000 0.845 252 R HN 0.436 nan 8.270 nan 0.000 0.430 253 K N -0.481 119.755 120.400 -0.272 0.000 2.283 253 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 253 K C 1.921 178.410 176.600 -0.185 0.000 1.048 253 K CA 1.032 57.204 56.287 -0.192 0.000 0.948 253 K CB -0.037 32.374 32.500 -0.149 0.000 0.742 253 K HN 0.416 nan 8.250 nan 0.000 0.458 254 G N 1.230 109.849 108.800 -0.302 0.000 2.421 254 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 254 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 254 G C 1.345 176.213 174.900 -0.054 0.000 1.143 254 G CA 0.141 45.147 45.100 -0.157 0.000 0.784 254 G HN 0.162 nan 8.290 nan 0.000 0.541 255 R N 0.196 120.578 120.500 -0.196 0.000 2.112 255 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 255 R C 2.228 178.509 176.300 -0.031 0.000 1.137 255 R CA 1.835 57.798 56.100 -0.228 0.000 0.944 255 R CB -0.478 29.542 30.300 -0.467 0.000 0.857 255 R HN 0.369 nan 8.270 nan 0.000 0.435 256 D N 0.212 120.581 120.400 -0.052 0.000 2.144 256 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 256 D C 1.820 178.135 176.300 0.026 0.000 0.984 256 D CA 1.038 55.035 54.000 -0.005 0.000 0.834 256 D CB 0.046 40.829 40.800 -0.027 0.000 0.955 256 D HN 0.197 nan 8.370 nan 0.000 0.465 257 I N 0.240 120.825 120.570 0.025 0.000 2.202 257 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 257 I C 2.259 178.419 176.117 0.071 0.000 1.091 257 I CA 1.055 62.378 61.300 0.039 0.000 1.368 257 I CB -0.436 37.587 38.000 0.040 0.000 1.058 257 I HN 0.037 nan 8.210 nan 0.000 0.410 258 E N 0.742 121.011 120.200 0.115 0.000 2.070 258 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 258 E C 2.308 178.971 176.600 0.105 0.000 1.004 258 E CA 1.310 57.791 56.400 0.135 0.000 0.805 258 E CB -0.217 29.610 29.700 0.212 0.000 0.744 258 E HN 0.341 nan 8.360 nan 0.000 0.451 259 R N 1.254 121.832 120.500 0.131 0.000 2.070 259 R HA -0.170 4.169 4.340 -0.000 0.000 0.233 259 R C 2.545 178.885 176.300 0.066 0.000 1.137 259 R CA 1.943 58.108 56.100 0.109 0.000 0.945 259 R CB -0.182 30.200 30.300 0.136 0.000 0.845 259 R HN 0.149 nan 8.270 nan 0.000 0.430 260 R N 0.036 120.569 120.500 0.056 0.000 2.115 260 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 260 R C 1.925 178.240 176.300 0.026 0.000 1.111 260 R CA 1.506 57.628 56.100 0.038 0.000 0.976 260 R CB -0.590 29.727 30.300 0.028 0.000 0.870 260 R HN 0.129 nan 8.270 nan 0.000 0.445 261 V N 1.733 121.663 119.914 0.027 0.000 2.323 261 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 261 V C 2.412 178.511 176.094 0.008 0.000 1.041 261 V CA 1.403 63.713 62.300 0.017 0.000 1.025 261 V CB -0.531 31.308 31.823 0.027 0.000 0.656 261 V HN 0.234 nan 8.190 nan 0.000 0.451 262 L N 0.116 121.346 121.223 0.011 0.000 2.017 262 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 262 L C 2.517 179.378 176.870 -0.016 0.000 1.073 262 L CA 2.128 56.960 54.840 -0.014 0.000 0.745 262 L CB -0.769 41.281 42.059 -0.015 0.000 0.894 262 L HN 0.266 nan 8.230 nan 0.000 0.432 263 S N -0.568 115.136 115.700 0.006 0.000 2.382 263 S HA -0.221 4.249 4.470 -0.000 0.000 0.228 263 S C 2.054 176.659 174.600 0.007 0.000 1.027 263 S CA 1.499 59.705 58.200 0.011 0.000 0.991 263 S CB -0.385 62.834 63.200 0.031 0.000 0.823 263 S HN 0.498 nan 8.310 nan 0.000 0.469 264 R N 1.377 121.881 120.500 0.006 0.000 2.066 264 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 264 R C 2.340 178.640 176.300 0.001 0.000 1.131 264 R CA 1.337 57.440 56.100 0.005 0.000 0.955 264 R CB -0.552 29.750 30.300 0.003 0.000 0.851 264 R HN 0.333 nan 8.270 nan 0.000 0.432 265 A N 0.426 123.236 122.820 -0.017 0.000 1.940 265 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 265 A C 2.271 179.847 177.584 -0.013 0.000 1.176 265 A CA 1.733 53.747 52.037 -0.039 0.000 0.631 265 A CB -0.583 18.361 19.000 -0.094 0.000 0.814 265 A HN 0.249 nan 8.150 nan 0.000 0.446 266 V N -0.405 119.498 119.914 -0.018 0.000 2.307 266 V HA -0.219 3.900 4.120 -0.000 0.000 0.245 266 V C 2.461 178.593 176.094 0.063 0.000 1.045 266 V CA 1.856 64.158 62.300 0.003 0.000 1.024 266 V CB -0.793 31.012 31.823 -0.031 0.000 0.651 266 V HN 0.599 nan 8.190 nan 0.000 0.449 267 L N -0.154 121.093 121.223 0.040 0.000 2.021 267 L HA -0.223 4.116 4.340 -0.000 0.000 0.215 267 L C 2.234 179.139 176.870 0.058 0.000 1.074 267 L CA 2.024 56.889 54.840 0.043 0.000 0.760 267 L CB -0.585 41.488 42.059 0.024 0.000 0.889 267 L HN 0.220 nan 8.230 nan 0.000 0.433 268 L N -1.893 119.365 121.223 0.059 0.000 2.012 268 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 268 L C 2.457 179.379 176.870 0.087 0.000 1.073 268 L CA 1.775 56.653 54.840 0.063 0.000 0.748 268 L CB -0.779 41.310 42.059 0.051 0.000 0.891 268 L HN 0.300 nan 8.230 nan 0.000 0.431 269 F N 0.520 120.465 119.950 -0.008 0.000 2.134 269 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 269 F C 2.246 178.042 175.800 -0.007 0.000 1.097 269 F CA 1.490 59.495 58.000 0.009 0.000 1.264 269 F CB -0.157 38.842 39.000 -0.003 0.000 1.001 269 F HN -0.119 nan 8.300 nan 0.000 0.479 270 L N -0.268 121.088 121.223 0.222 0.000 2.131 270 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 270 L C 1.563 178.430 176.870 -0.005 0.000 1.092 270 L CA 1.471 56.382 54.840 0.118 0.000 0.759 270 L CB -0.588 41.530 42.059 0.097 0.000 0.903 270 L HN 0.193 nan 8.230 nan 0.000 0.435 271 E N -0.754 119.435 120.200 -0.020 0.000 2.465 271 E HA -0.005 4.344 4.350 -0.000 0.000 0.195 271 E C -0.648 175.905 176.600 -0.078 0.000 1.028 271 E CA -0.177 56.197 56.400 -0.043 0.000 0.899 271 E CB 0.325 30.015 29.700 -0.016 0.000 1.032 271 E HN 0.237 nan 8.360 nan 0.000 0.468 272 D N 1.182 121.493 120.400 -0.148 0.000 2.705 272 D HA -0.194 4.446 4.640 -0.000 0.000 0.240 272 D C 0.141 176.399 176.300 -0.070 0.000 1.137 272 D CA 0.671 54.551 54.000 -0.199 0.000 0.677 272 D CB -0.940 39.757 40.800 -0.171 0.000 1.049 272 D HN 0.339 nan 8.370 nan 0.000 0.427 273 R N -0.230 120.276 120.500 0.009 0.000 2.546 273 R HA 0.308 4.647 4.340 -0.000 0.000 0.320 273 R C 0.254 176.695 176.300 0.235 0.000 1.021 273 R CA -0.016 56.199 56.100 0.192 0.000 1.088 273 R CB 0.778 31.162 30.300 0.141 0.000 1.278 273 R HN 0.131 nan 8.270 nan 0.000 0.557 274 L N 1.417 122.709 121.223 0.116 0.000 2.376 274 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 274 L C -0.655 176.230 176.870 0.025 0.000 0.987 274 L CA -0.674 54.225 54.840 0.099 0.000 0.828 274 L CB 2.204 44.404 42.059 0.237 0.000 1.249 274 L HN -0.050 nan 8.230 nan 0.000 0.409 275 I N 3.165 123.737 120.570 0.004 0.000 2.436 275 I HA 0.353 4.522 4.170 -0.000 0.000 0.289 275 I C -0.094 175.977 176.117 -0.077 0.000 1.010 275 I CA -0.986 60.292 61.300 -0.037 0.000 1.098 275 I CB 2.405 40.492 38.000 0.145 0.000 1.266 275 I HN 0.202 nan 8.210 nan 0.000 0.434 276 V N 5.096 124.934 119.914 -0.127 0.000 2.637 276 V HA 0.062 4.182 4.120 -0.000 0.000 0.296 276 V C 0.203 176.311 176.094 0.022 0.000 1.046 276 V CA 0.057 62.293 62.300 -0.108 0.000 1.066 276 V CB 0.993 32.674 31.823 -0.236 0.000 0.968 276 V HN 0.726 nan 8.190 nan 0.000 0.483 277 N N 3.601 122.313 118.700 0.019 0.000 2.746 277 N HA 0.460 5.200 4.740 -0.000 0.000 0.250 277 N C 0.383 175.954 175.510 0.101 0.000 1.146 277 N CA 0.737 53.848 53.050 0.102 0.000 0.828 277 N CB 0.936 39.392 38.487 -0.051 0.000 1.158 277 N HN 0.899 nan 8.380 nan 0.000 0.519 278 G N 3.336 112.201 108.800 0.108 0.000 2.634 278 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.318 278 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.318 278 G C 0.601 175.536 174.900 0.059 0.000 1.207 278 G CA 0.807 45.955 45.100 0.080 0.000 0.987 278 G HN 0.685 nan 8.290 nan 0.000 0.547 279 E N 1.339 121.571 120.200 0.053 0.000 2.479 279 E HA 0.252 4.601 4.350 -0.000 0.000 0.193 279 E C 1.157 177.787 176.600 0.049 0.000 1.049 279 E CA 0.126 56.554 56.400 0.047 0.000 0.870 279 E CB 0.115 29.835 29.700 0.033 0.000 0.944 279 E HN 0.685 nan 8.360 nan 0.000 0.492 280 R N 0.307 120.834 120.500 0.044 0.000 2.960 280 R HA 0.467 4.807 4.340 -0.000 0.000 0.249 280 R C -0.402 175.909 176.300 0.018 0.000 1.192 280 R CA -0.559 55.559 56.100 0.030 0.000 1.035 280 R CB 1.354 31.660 30.300 0.011 0.000 1.234 280 R HN 0.061 nan 8.270 nan 0.000 0.493 281 T N -2.407 112.141 114.554 -0.010 0.000 2.887 281 T HA 0.491 4.841 4.350 -0.000 0.000 0.288 281 T C -0.316 174.261 174.700 -0.206 0.000 1.021 281 T CA -0.786 61.291 62.100 -0.040 0.000 1.000 281 T CB 1.674 70.590 68.868 0.080 0.000 1.034 281 T HN 0.176 nan 8.240 nan 0.000 0.467 282 V N 2.848 122.565 119.914 -0.328 0.000 2.383 282 V HA 0.434 4.553 4.120 -0.000 0.000 0.275 282 V C -0.191 175.586 176.094 -0.529 0.000 1.036 282 V CA -0.666 61.284 62.300 -0.583 0.000 0.889 282 V CB 1.240 32.573 31.823 -0.818 0.000 0.985 282 V HN 0.853 nan 8.190 nan 0.000 0.459 283 V N 6.045 125.651 119.914 -0.513 0.000 2.334 283 V HA 0.403 4.523 4.120 -0.000 0.000 0.281 283 V C -0.393 175.466 176.094 -0.391 0.000 1.016 283 V CA -0.479 61.620 62.300 -0.335 0.000 0.832 283 V CB 0.923 32.643 31.823 -0.172 0.000 0.999 283 V HN 0.675 nan 8.190 nan 0.000 0.439 284 F N 3.737 123.644 119.950 -0.072 0.000 2.464 284 F HA 0.524 5.051 4.527 -0.000 0.000 0.353 284 F C 1.192 176.968 175.800 -0.040 0.000 1.191 284 F CA -0.355 57.614 58.000 -0.052 0.000 1.147 284 F CB 0.250 39.235 39.000 -0.025 0.000 1.294 284 F HN 0.567 nan 8.300 nan 0.000 0.583 285 A N 3.774 126.633 122.820 0.066 0.000 2.540 285 A HA 0.106 4.426 4.320 -0.000 0.000 0.239 285 A C 0.639 178.252 177.584 0.049 0.000 1.061 285 A CA -0.532 51.524 52.037 0.031 0.000 0.758 285 A CB -0.064 18.936 19.000 -0.000 0.000 0.991 285 A HN 0.751 nan 8.150 nan 0.000 0.502 286 D N 0.000 120.420 120.400 0.033 0.000 6.856 286 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 286 D CA 0.000 54.016 54.000 0.027 0.000 0.868 286 D CB 0.000 40.812 40.800 0.020 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683