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 3gp0_1_A DATA FIRST_RESID 4 DATA SEQUENCE MRAGFYRQEL NKTVWEVPQR LQGLRPVGXX XXXSVCSAYD ARLRQKVAVK DATA SEQUENCE KLSRPFQSLI HARRTYRELR LLKHLKHENV IGLLDVFTPA TSIEDFSEVY DATA SEQUENCE LVTTLMGADL NNIVKCQALS DEHVQFLVYQ LLRGLKYIHS AGIIHRDLKP DATA SEQUENCE SNVAVNEDCE LRILDFGXXX XXXEEMXGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLQGKALF PGSDYIDQLK RIMEVVGTPS PEVLAKISSE DATA SEQUENCE HARTYIQSLP PMPQKDLSSI FRGANPLAID LLGRMLVLDS DQRVSAAEAL DATA SEQUENCE AHAYFSQYHD PEDEPEAEPY DESVEAKERT LEEWKELTYQ EVLSF 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.219 176.300 -0.136 0.000 1.140 4 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 4 M CB 0.000 32.610 32.600 0.017 0.000 1.302 5 R N 1.587 121.877 120.500 -0.350 0.000 2.817 5 R HA 0.386 4.726 4.340 -0.001 0.000 0.264 5 R C 0.337 176.622 176.300 -0.027 0.000 1.009 5 R CA 0.612 56.562 56.100 -0.250 0.000 1.133 5 R CB 0.352 30.360 30.300 -0.486 0.000 1.013 5 R HN 0.711 nan 8.270 nan 0.000 0.453 6 A N 0.652 123.499 122.820 0.045 0.000 2.466 6 A HA 0.374 4.693 4.320 -0.001 0.000 0.238 6 A C 1.290 178.999 177.584 0.209 0.000 1.074 6 A CA 0.503 52.606 52.037 0.109 0.000 0.774 6 A CB -0.181 18.865 19.000 0.076 0.000 1.015 6 A HN 0.907 nan 8.150 nan 0.000 0.498 7 G N -0.526 108.393 108.800 0.199 0.000 2.189 7 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.267 7 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.267 7 G C 0.035 175.096 174.900 0.269 0.000 0.975 7 G CA 0.709 45.931 45.100 0.204 0.000 0.644 7 G HN 0.651 nan 8.290 nan 0.000 0.537 8 F N -0.168 119.810 119.950 0.047 0.000 2.483 8 F HA 0.716 5.243 4.527 -0.001 0.000 0.329 8 F C 0.553 176.435 175.800 0.136 0.000 1.064 8 F CA -1.130 56.889 58.000 0.031 0.000 0.986 8 F CB 1.405 40.392 39.000 -0.023 0.000 1.218 8 F HN 0.245 nan 8.300 nan 0.000 0.484 9 Y N -0.048 120.322 120.300 0.117 0.000 2.576 9 Y HA 0.727 5.277 4.550 -0.000 0.000 0.346 9 Y C -1.215 174.762 175.900 0.129 0.000 1.018 9 Y CA -1.599 56.561 58.100 0.100 0.000 1.050 9 Y CB 1.272 39.754 38.460 0.038 0.000 1.280 9 Y HN 0.551 nan 8.280 nan 0.000 0.474 10 R N 2.380 122.980 120.500 0.166 0.000 2.637 10 R HA 0.529 4.869 4.340 -0.001 0.000 0.291 10 R C -1.304 175.094 176.300 0.163 0.000 0.963 10 R CA -0.551 55.614 56.100 0.108 0.000 0.901 10 R CB 1.743 32.128 30.300 0.141 0.000 1.160 10 R HN 1.025 nan 8.270 nan 0.000 0.457 11 Q N 1.663 121.549 119.800 0.144 0.000 2.565 11 Q HA 0.342 4.682 4.340 -0.001 0.000 0.294 11 Q C -1.564 174.541 176.000 0.174 0.000 1.005 11 Q CA -1.049 54.847 55.803 0.156 0.000 0.771 11 Q CB 2.015 30.842 28.738 0.147 0.000 1.486 11 Q HN 0.588 nan 8.270 nan 0.000 0.422 12 E N 1.095 121.377 120.200 0.137 0.000 2.158 12 E HA 0.479 4.829 4.350 -0.001 0.000 0.271 12 E C -1.494 175.167 176.600 0.101 0.000 0.911 12 E CA -0.608 55.883 56.400 0.151 0.000 0.767 12 E CB 1.270 31.041 29.700 0.118 0.000 1.120 12 E HN 0.528 nan 8.360 nan 0.000 0.405 13 L N 3.642 124.943 121.223 0.130 0.000 2.353 13 L HA 0.382 4.721 4.340 -0.001 0.000 0.270 13 L C 0.172 177.102 176.870 0.100 0.000 1.003 13 L CA -0.210 54.645 54.840 0.024 0.000 0.862 13 L CB 1.069 42.988 42.059 -0.235 0.000 1.221 13 L HN 0.892 nan 8.230 nan 0.000 0.430 14 N N 2.102 120.842 118.700 0.068 0.000 2.614 14 N HA -0.158 4.582 4.740 -0.001 0.000 0.276 14 N C 0.965 176.533 175.510 0.095 0.000 1.119 14 N CA 1.628 54.721 53.050 0.072 0.000 0.742 14 N CB -1.718 36.808 38.487 0.065 0.000 0.900 14 N HN 0.944 nan 8.380 nan 0.000 0.549 15 K N -2.572 117.880 120.400 0.087 0.000 2.960 15 K HA -0.086 4.234 4.320 -0.001 0.000 0.259 15 K C 1.200 177.862 176.600 0.105 0.000 1.025 15 K CA 2.931 59.268 56.287 0.084 0.000 0.756 15 K CB -2.490 30.044 32.500 0.057 0.000 1.221 15 K HN 2.847 nan 8.250 nan 0.000 0.483 16 T N -3.396 111.257 114.554 0.165 0.000 2.848 16 T HA 0.656 5.005 4.350 -0.001 0.000 0.285 16 T C -0.181 174.693 174.700 0.290 0.000 0.995 16 T CA -0.237 61.977 62.100 0.190 0.000 0.970 16 T CB 2.079 71.078 68.868 0.219 0.000 0.976 16 T HN 0.642 nan 8.240 nan 0.000 0.441 17 V N 3.546 123.579 119.914 0.198 0.000 2.461 17 V HA 0.372 4.491 4.120 -0.001 0.000 0.275 17 V C -0.725 175.556 176.094 0.312 0.000 1.047 17 V CA -0.505 61.942 62.300 0.245 0.000 0.955 17 V CB 0.140 32.054 31.823 0.150 0.000 0.988 17 V HN 0.865 nan 8.190 nan 0.000 0.471 18 W N 3.118 124.498 121.300 0.134 0.000 2.529 18 W HA 0.610 5.269 4.660 -0.000 0.000 0.321 18 W C 0.120 176.699 176.519 0.100 0.000 1.047 18 W CA -0.808 56.665 57.345 0.212 0.000 1.216 18 W CB 1.035 30.605 29.460 0.183 0.000 1.357 18 W HN 0.478 nan 8.180 nan 0.000 0.489 19 E N 2.555 122.942 120.200 0.311 0.000 2.182 19 E HA 0.479 4.829 4.350 -0.001 0.000 0.258 19 E C -0.806 175.826 176.600 0.054 0.000 0.879 19 E CA -0.767 55.735 56.400 0.170 0.000 0.754 19 E CB 1.721 31.579 29.700 0.263 0.000 1.162 19 E HN 0.293 nan 8.360 nan 0.000 0.419 20 V N 0.309 120.054 119.914 -0.280 0.000 3.078 20 V HA 0.712 4.832 4.120 -0.001 0.000 0.311 20 V C -2.769 172.535 176.094 -1.317 0.000 1.138 20 V CA -2.873 58.968 62.300 -0.765 0.000 1.007 20 V CB 1.994 33.509 31.823 -0.513 0.000 1.045 20 V HN 0.386 nan 8.190 nan 0.000 0.432 21 P HA 0.189 nan 4.420 nan 0.000 0.272 21 P C 0.194 177.234 177.300 -0.433 0.000 1.230 21 P CA 0.049 62.365 63.100 -1.306 0.000 0.788 21 P CB 0.850 31.861 31.700 -1.148 0.000 0.949 22 Q N 1.625 121.335 119.800 -0.150 0.000 2.181 22 Q HA -0.193 4.147 4.340 -0.001 0.000 0.205 22 Q C 2.136 178.127 176.000 -0.016 0.000 0.980 22 Q CA 1.815 57.634 55.803 0.027 0.000 0.862 22 Q CB -0.510 28.220 28.738 -0.013 0.000 0.905 22 Q HN 0.598 nan 8.270 nan 0.000 0.429 23 R N -0.228 120.215 120.500 -0.096 0.000 2.159 23 R HA -0.059 4.281 4.340 -0.001 0.000 0.237 23 R C 0.586 176.863 176.300 -0.038 0.000 1.131 23 R CA 0.651 56.711 56.100 -0.068 0.000 0.982 23 R CB -0.453 29.788 30.300 -0.099 0.000 0.868 23 R HN 0.075 nan 8.270 nan 0.000 0.453 24 L N 2.424 123.611 121.223 -0.060 0.000 2.260 24 L HA 0.273 4.613 4.340 -0.001 0.000 0.289 24 L C -0.185 176.762 176.870 0.128 0.000 1.057 24 L CA -0.479 54.363 54.840 0.003 0.000 0.811 24 L CB 1.365 43.386 42.059 -0.063 0.000 1.184 24 L HN 0.214 nan 8.230 nan 0.000 0.429 25 Q N 1.564 121.444 119.800 0.133 0.000 2.458 25 Q HA 0.409 4.749 4.340 -0.001 0.000 0.282 25 Q C 0.490 176.556 176.000 0.110 0.000 1.106 25 Q CA -0.336 55.545 55.803 0.130 0.000 0.814 25 Q CB 2.136 30.916 28.738 0.071 0.000 1.425 25 Q HN 0.763 nan 8.270 nan 0.000 0.437 26 G N 1.056 109.900 108.800 0.074 0.000 2.295 26 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.287 26 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.287 26 G C -0.373 174.535 174.900 0.013 0.000 1.055 26 G CA -0.041 45.081 45.100 0.037 0.000 0.922 26 G HN 0.284 nan 8.290 nan 0.000 0.503 27 L N -0.230 120.989 121.223 -0.006 0.000 2.540 27 L HA 0.413 4.753 4.340 -0.001 0.000 0.276 27 L C 1.056 177.844 176.870 -0.137 0.000 1.212 27 L CA 0.928 55.702 54.840 -0.110 0.000 0.893 27 L CB 0.741 42.663 42.059 -0.228 0.000 1.138 27 L HN 0.459 nan 8.230 nan 0.000 0.491 28 R N 4.572 124.985 120.500 -0.146 0.000 2.510 28 R HA 0.418 4.758 4.340 -0.001 0.000 0.294 28 R C -2.701 173.527 176.300 -0.119 0.000 1.056 28 R CA -1.775 54.260 56.100 -0.108 0.000 0.918 28 R CB 1.806 32.078 30.300 -0.048 0.000 1.187 28 R HN 0.279 nan 8.270 nan 0.000 0.437 29 P HA -0.082 nan 4.420 nan 0.000 0.262 29 P C 0.501 177.804 177.300 0.006 0.000 1.182 29 P CA -0.047 63.019 63.100 -0.057 0.000 0.761 29 P CB 0.940 32.625 31.700 -0.025 0.000 0.795 30 V N 2.845 122.792 119.914 0.054 0.000 2.302 30 V HA 0.126 4.246 4.120 -0.001 0.000 0.243 30 V C 1.289 177.449 176.094 0.110 0.000 1.036 30 V CA 2.186 64.539 62.300 0.089 0.000 1.020 30 V CB -0.991 30.905 31.823 0.122 0.000 0.657 30 V HN 0.822 nan 8.190 nan 0.000 0.453 38 V N 1.306 121.434 119.914 0.357 0.000 2.540 38 V HA 0.598 4.718 4.120 -0.001 0.000 0.302 38 V C 0.077 176.285 176.094 0.190 0.000 1.035 38 V CA -0.571 61.893 62.300 0.273 0.000 0.873 38 V CB 1.659 33.530 31.823 0.081 0.000 0.992 38 V HN 0.656 nan 8.190 nan 0.000 0.428 39 C N 2.859 122.228 119.300 0.114 0.000 2.614 39 C HA 0.733 5.193 4.460 -0.001 0.000 0.320 39 C C 0.688 175.668 174.990 -0.016 0.000 1.200 39 C CA -0.741 58.232 59.018 -0.076 0.000 1.700 39 C CB 1.943 29.452 27.740 -0.384 0.000 2.275 39 C HN 0.989 nan 8.230 nan 0.000 0.492 40 S N 1.654 117.339 115.700 -0.024 0.000 2.617 40 S HA 0.855 5.325 4.470 -0.001 0.000 0.269 40 S C -0.391 174.208 174.600 -0.003 0.000 1.292 40 S CA -0.077 58.122 58.200 -0.001 0.000 1.010 40 S CB 1.251 64.457 63.200 0.009 0.000 0.944 40 S HN 1.558 nan 8.310 nan 0.000 0.536 41 A N 0.733 123.570 122.820 0.027 0.000 2.586 41 A HA 0.611 4.931 4.320 -0.001 0.000 0.290 41 A C -2.035 175.602 177.584 0.089 0.000 1.086 41 A CA -0.798 51.270 52.037 0.052 0.000 0.665 41 A CB 0.551 19.578 19.000 0.045 0.000 1.279 41 A HN 0.984 nan 8.150 nan 0.000 0.423 42 Y N 1.262 121.563 120.300 0.002 0.000 2.331 42 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 42 Y C -0.477 175.423 175.900 0.001 0.000 0.992 42 Y CA -0.380 57.720 58.100 -0.000 0.000 1.121 42 Y CB 1.269 39.724 38.460 -0.007 0.000 1.184 42 Y HN 0.668 nan 8.280 nan 0.000 0.469 43 D N 4.736 124.871 120.400 -0.441 0.000 2.373 43 D HA 0.284 4.923 4.640 -0.001 0.000 0.227 43 D C 0.284 176.380 176.300 -0.339 0.000 1.091 43 D CA 0.075 53.918 54.000 -0.261 0.000 0.840 43 D CB 1.771 42.452 40.800 -0.199 0.000 1.060 43 D HN 0.795 nan 8.370 nan 0.000 0.502 44 A N 4.708 127.495 122.820 -0.055 0.000 2.119 44 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 44 A C 2.041 179.631 177.584 0.009 0.000 1.152 44 A CA 0.630 52.714 52.037 0.077 0.000 0.708 44 A CB -0.124 18.961 19.000 0.141 0.000 0.805 44 A HN 0.616 nan 8.150 nan 0.000 0.460 45 R N -0.412 120.066 120.500 -0.037 0.000 2.075 45 R HA 0.127 4.467 4.340 -0.001 0.000 0.226 45 R C 1.459 177.739 176.300 -0.034 0.000 1.114 45 R CA 1.008 57.094 56.100 -0.024 0.000 0.972 45 R CB -0.231 30.057 30.300 -0.021 0.000 0.869 45 R HN 0.472 nan 8.270 nan 0.000 0.437 46 L N 0.480 121.659 121.223 -0.073 0.000 2.492 46 L HA 0.159 4.498 4.340 -0.001 0.000 0.223 46 L C 0.254 177.062 176.870 -0.104 0.000 1.132 46 L CA 0.276 55.072 54.840 -0.075 0.000 0.850 46 L CB 0.002 42.015 42.059 -0.077 0.000 0.966 46 L HN 0.209 nan 8.230 nan 0.000 0.454 47 R N 0.953 121.357 120.500 -0.160 0.000 3.332 47 R HA -0.188 4.151 4.340 -0.001 0.000 0.263 47 R C -0.385 175.794 176.300 -0.202 0.000 1.053 47 R CA 0.561 56.595 56.100 -0.110 0.000 0.705 47 R CB -2.204 28.117 30.300 0.036 0.000 1.166 47 R HN 0.626 nan 8.270 nan 0.000 0.427 48 Q N -1.264 118.213 119.800 -0.539 0.000 2.575 48 Q HA 0.483 4.823 4.340 -0.001 0.000 0.290 48 Q C -1.300 174.396 176.000 -0.506 0.000 0.963 48 Q CA -1.456 54.139 55.803 -0.347 0.000 0.783 48 Q CB 1.546 30.198 28.738 -0.144 0.000 1.467 48 Q HN 0.029 nan 8.270 nan 0.000 0.402 49 K N 0.742 121.046 120.400 -0.160 0.000 2.355 49 K HA 0.448 4.768 4.320 -0.001 0.000 0.270 49 K C -0.044 176.511 176.600 -0.076 0.000 1.003 49 K CA -0.156 56.097 56.287 -0.056 0.000 0.957 49 K CB 1.099 33.635 32.500 0.060 0.000 0.939 49 K HN 0.514 nan 8.250 nan 0.000 0.482 50 V N -2.253 117.632 119.914 -0.049 0.000 3.159 50 V HA 0.795 4.915 4.120 -0.001 0.000 0.308 50 V C -1.036 175.056 176.094 -0.003 0.000 1.190 50 V CA -1.270 61.010 62.300 -0.032 0.000 1.037 50 V CB 1.773 33.575 31.823 -0.035 0.000 1.060 50 V HN 0.816 nan 8.190 nan 0.000 0.437 51 A N 1.506 124.324 122.820 -0.005 0.000 2.312 51 A HA 0.900 5.220 4.320 -0.001 0.000 0.326 51 A C -0.535 177.077 177.584 0.048 0.000 1.172 51 A CA -0.664 51.377 52.037 0.006 0.000 0.821 51 A CB 1.377 20.353 19.000 -0.040 0.000 1.166 51 A HN 1.540 nan 8.150 nan 0.000 0.493 52 V N 2.169 122.154 119.914 0.119 0.000 2.540 52 V HA 0.519 4.638 4.120 -0.001 0.000 0.302 52 V C -0.071 176.207 176.094 0.306 0.000 1.035 52 V CA -0.719 61.725 62.300 0.240 0.000 0.873 52 V CB 1.617 33.683 31.823 0.406 0.000 0.992 52 V HN 0.932 nan 8.190 nan 0.000 0.428 53 K N 3.693 124.183 120.400 0.150 0.000 2.345 53 K HA 0.510 4.830 4.320 -0.001 0.000 0.255 53 K C -0.785 175.674 176.600 -0.235 0.000 0.934 53 K CA -0.766 55.538 56.287 0.028 0.000 0.801 53 K CB 1.762 34.207 32.500 -0.092 0.000 1.137 53 K HN 0.685 nan 8.250 nan 0.000 0.424 54 K N 6.671 126.743 120.400 -0.546 0.000 2.281 54 K HA 0.236 4.556 4.320 -0.001 0.000 0.272 54 K C -0.422 175.756 176.600 -0.704 0.000 1.048 54 K CA -0.534 55.093 56.287 -1.100 0.000 0.898 54 K CB 0.525 31.987 32.500 -1.730 0.000 1.128 54 K HN 0.617 nan 8.250 nan 0.000 0.460 55 L N 2.421 123.274 121.223 -0.617 0.000 2.485 55 L HA 0.005 4.345 4.340 -0.001 0.000 0.275 55 L C 0.776 177.397 176.870 -0.415 0.000 1.207 55 L CA -0.015 54.560 54.840 -0.441 0.000 0.855 55 L CB 0.937 42.750 42.059 -0.410 0.000 1.114 55 L HN 0.611 nan 8.230 nan 0.000 0.485 56 S N 1.891 117.406 115.700 -0.309 0.000 2.405 56 S HA 0.094 4.564 4.470 -0.001 0.000 0.291 56 S C 0.155 174.657 174.600 -0.162 0.000 1.137 56 S CA -0.460 57.607 58.200 -0.221 0.000 1.061 56 S CB -0.203 62.912 63.200 -0.141 0.000 1.001 56 S HN 0.557 nan 8.310 nan 0.000 0.507 57 R N 3.500 123.892 120.500 -0.179 0.000 3.092 57 R HA -0.092 4.248 4.340 -0.001 0.000 0.245 57 R C -1.965 174.246 176.300 -0.149 0.000 0.881 57 R CA 0.727 56.745 56.100 -0.137 0.000 0.614 57 R CB -2.829 27.428 30.300 -0.070 0.000 1.128 57 R HN 0.797 nan 8.270 nan 0.000 0.483 58 P HA -0.130 nan 4.420 nan 0.000 0.218 58 P C 0.575 177.359 177.300 -0.861 0.000 1.148 58 P CA 1.379 64.029 63.100 -0.749 0.000 0.822 58 P CB -0.036 30.945 31.700 -1.198 0.000 0.784 59 F N -0.882 119.007 119.950 -0.103 0.000 2.791 59 F HA 0.363 4.890 4.527 -0.001 0.000 0.308 59 F C 2.271 178.016 175.800 -0.092 0.000 1.138 59 F CA -0.664 57.282 58.000 -0.090 0.000 1.294 59 F CB -0.781 38.156 39.000 -0.105 0.000 0.975 59 F HN -0.137 nan 8.300 nan 0.000 0.512 60 Q N 1.232 120.998 119.800 -0.057 0.000 2.135 60 Q HA -0.104 4.236 4.340 -0.001 0.000 0.204 60 Q C 0.565 176.482 176.000 -0.139 0.000 0.981 60 Q CA 1.492 57.206 55.803 -0.148 0.000 0.856 60 Q CB 0.322 28.851 28.738 -0.349 0.000 0.902 60 Q HN 0.469 nan 8.270 nan 0.000 0.425 61 S N -3.136 112.485 115.700 -0.132 0.000 2.625 61 S HA 0.273 4.743 4.470 -0.001 0.000 0.271 61 S C 0.522 175.102 174.600 -0.033 0.000 1.161 61 S CA -0.863 57.285 58.200 -0.086 0.000 0.820 61 S CB 0.339 63.449 63.200 -0.151 0.000 1.137 61 S HN 0.195 nan 8.310 nan 0.000 0.470 62 L N 0.458 121.676 121.223 -0.009 0.000 2.012 62 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 62 L C 2.425 179.199 176.870 -0.161 0.000 1.073 62 L CA 1.337 56.161 54.840 -0.027 0.000 0.748 62 L CB -0.579 41.531 42.059 0.085 0.000 0.891 62 L HN 0.740 nan 8.230 nan 0.000 0.431 63 I N -0.810 119.716 120.570 -0.074 0.000 2.226 63 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 63 I C 2.524 178.595 176.117 -0.077 0.000 1.100 63 I CA 1.662 62.918 61.300 -0.074 0.000 1.374 63 I CB -0.475 37.522 38.000 -0.005 0.000 1.057 63 I HN 0.231 nan 8.210 nan 0.000 0.413 64 H N -0.250 118.701 119.070 -0.197 0.000 2.353 64 H HA -0.130 4.426 4.556 -0.001 0.000 0.300 64 H C 2.153 177.296 175.328 -0.308 0.000 1.090 64 H CA 1.148 57.057 56.048 -0.231 0.000 1.327 64 H CB 0.046 29.680 29.762 -0.213 0.000 1.383 64 H HN 0.455 nan 8.280 nan 0.000 0.508 65 A N 1.179 123.884 122.820 -0.191 0.000 1.902 65 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 65 A C 2.343 179.524 177.584 -0.673 0.000 1.181 65 A CA 1.530 53.410 52.037 -0.260 0.000 0.623 65 A CB -0.532 18.399 19.000 -0.114 0.000 0.818 65 A HN 0.315 nan 8.150 nan 0.000 0.443 66 R N -0.409 119.479 120.500 -1.021 0.000 2.081 66 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 66 R C 2.324 178.408 176.300 -0.360 0.000 1.131 66 R CA 1.627 57.106 56.100 -1.035 0.000 0.960 66 R CB -0.214 29.711 30.300 -0.625 0.000 0.856 66 R HN 0.524 nan 8.270 nan 0.000 0.436 67 R N -0.810 119.528 120.500 -0.270 0.000 2.115 67 R HA -0.020 4.319 4.340 -0.001 0.000 0.226 67 R C 2.187 178.383 176.300 -0.172 0.000 1.100 67 R CA 1.655 57.643 56.100 -0.186 0.000 0.980 67 R CB -0.206 29.967 30.300 -0.211 0.000 0.875 67 R HN 0.247 nan 8.270 nan 0.000 0.445 68 T N 0.581 115.015 114.554 -0.200 0.000 2.674 68 T HA -0.222 4.127 4.350 -0.001 0.000 0.265 68 T C 1.467 176.167 174.700 -0.000 0.000 1.039 68 T CA 1.522 63.527 62.100 -0.159 0.000 1.150 68 T CB -0.456 68.264 68.868 -0.248 0.000 0.864 68 T HN 0.288 nan 8.240 nan 0.000 0.427 69 Y N 2.157 122.455 120.300 -0.003 0.000 2.128 69 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 69 Y C 2.722 178.696 175.900 0.123 0.000 1.154 69 Y CA 1.778 59.968 58.100 0.150 0.000 1.149 69 Y CB -0.274 38.379 38.460 0.321 0.000 0.976 69 Y HN -0.006 nan 8.280 nan 0.000 0.505 70 R N 0.431 120.971 120.500 0.067 0.000 2.081 70 R HA -0.231 4.109 4.340 -0.001 0.000 0.235 70 R C 2.383 178.620 176.300 -0.106 0.000 1.131 70 R CA 1.994 58.099 56.100 0.007 0.000 0.960 70 R CB -0.472 29.849 30.300 0.036 0.000 0.856 70 R HN 0.584 nan 8.270 nan 0.000 0.436 71 E N 0.114 120.243 120.200 -0.118 0.000 2.051 71 E HA -0.226 4.124 4.350 -0.001 0.000 0.192 71 E C 1.985 178.514 176.600 -0.118 0.000 0.991 71 E CA 1.265 57.585 56.400 -0.133 0.000 0.799 71 E CB -0.122 29.490 29.700 -0.147 0.000 0.748 71 E HN 0.299 nan 8.360 nan 0.000 0.449 72 L N 1.139 122.289 121.223 -0.122 0.000 2.012 72 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 72 L C 2.481 179.299 176.870 -0.086 0.000 1.073 72 L CA 1.850 56.630 54.840 -0.100 0.000 0.748 72 L CB -0.519 41.502 42.059 -0.064 0.000 0.891 72 L HN 0.014 nan 8.230 nan 0.000 0.431 73 R N -0.886 119.499 120.500 -0.191 0.000 2.092 73 R HA -0.090 4.250 4.340 -0.001 0.000 0.231 73 R C 2.053 178.456 176.300 0.172 0.000 1.119 73 R CA 1.421 57.471 56.100 -0.085 0.000 0.970 73 R CB -0.938 29.184 30.300 -0.297 0.000 0.864 73 R HN 0.395 nan 8.270 nan 0.000 0.440 74 L N 0.110 121.378 121.223 0.076 0.000 2.056 74 L HA 0.002 4.342 4.340 -0.001 0.000 0.207 74 L C 1.884 178.806 176.870 0.086 0.000 1.078 74 L CA 1.648 56.483 54.840 -0.009 0.000 0.749 74 L CB -0.627 41.276 42.059 -0.260 0.000 0.901 74 L HN 0.241 nan 8.230 nan 0.000 0.433 75 L N -1.033 120.212 121.223 0.038 0.000 2.093 75 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 75 L C 2.562 179.509 176.870 0.127 0.000 1.085 75 L CA 0.987 55.861 54.840 0.056 0.000 0.755 75 L CB -0.546 41.507 42.059 -0.010 0.000 0.904 75 L HN 0.211 nan 8.230 nan 0.000 0.435 76 K N -0.617 119.878 120.400 0.159 0.000 2.044 76 K HA -0.290 4.029 4.320 -0.001 0.000 0.210 76 K C 2.139 178.875 176.600 0.227 0.000 1.049 76 K CA 2.054 58.476 56.287 0.226 0.000 0.927 76 K CB -0.320 32.313 32.500 0.221 0.000 0.713 76 K HN 0.319 nan 8.250 nan 0.000 0.443 77 H N 0.249 119.420 119.070 0.169 0.000 2.326 77 H HA 0.054 4.610 4.556 -0.000 0.000 0.301 77 H C 0.173 175.630 175.328 0.215 0.000 1.081 77 H CA 0.929 57.095 56.048 0.196 0.000 1.334 77 H CB 0.054 29.994 29.762 0.297 0.000 1.385 77 H HN -0.053 nan 8.280 nan 0.000 0.504 78 L N 2.377 123.769 121.223 0.283 0.000 2.342 78 L HA 0.223 4.563 4.340 -0.001 0.000 0.285 78 L C -0.376 176.630 176.870 0.227 0.000 1.095 78 L CA 0.098 55.142 54.840 0.340 0.000 0.843 78 L CB 0.754 43.007 42.059 0.324 0.000 1.201 78 L HN 0.191 nan 8.230 nan 0.000 0.445 79 K N 3.794 124.313 120.400 0.198 0.000 2.507 79 K HA 0.480 4.800 4.320 -0.001 0.000 0.253 79 K C -1.049 175.437 176.600 -0.190 0.000 0.969 79 K CA -0.684 55.615 56.287 0.021 0.000 0.908 79 K CB 1.504 34.017 32.500 0.021 0.000 1.127 79 K HN 0.444 nan 8.250 nan 0.000 0.437 80 H N 1.664 120.522 119.070 -0.353 0.000 3.085 80 H HA 0.072 4.627 4.556 -0.000 0.000 0.356 80 H C -0.095 175.072 175.328 -0.268 0.000 1.178 80 H CA -0.282 55.458 56.048 -0.514 0.000 1.214 80 H CB 1.695 30.879 29.762 -0.964 0.000 1.881 80 H HN 0.612 nan 8.280 nan 0.000 0.538 81 E N 2.082 121.976 120.200 -0.511 0.000 2.171 81 E HA -0.178 4.172 4.350 -0.001 0.000 0.197 81 E C 0.251 176.804 176.600 -0.078 0.000 0.997 81 E CA 1.579 57.819 56.400 -0.267 0.000 0.810 81 E CB 0.134 29.644 29.700 -0.317 0.000 0.738 81 E HN 0.502 nan 8.360 nan 0.000 0.467 82 N N -0.431 118.361 118.700 0.155 0.000 2.273 82 N HA 0.102 4.841 4.740 -0.001 0.000 0.231 82 N C -1.305 174.229 175.510 0.039 0.000 1.134 82 N CA -0.264 52.837 53.050 0.085 0.000 0.856 82 N CB 1.307 39.820 38.487 0.043 0.000 1.068 82 N HN -0.160 nan 8.380 nan 0.000 0.510 83 V N 1.005 120.952 119.914 0.056 0.000 2.789 83 V HA 0.302 4.421 4.120 -0.001 0.000 0.311 83 V C -0.016 176.081 176.094 0.004 0.000 1.073 83 V CA -1.148 61.162 62.300 0.016 0.000 0.921 83 V CB 2.280 34.127 31.823 0.039 0.000 1.009 83 V HN 0.046 nan 8.190 nan 0.000 0.426 84 I N 3.236 123.801 120.570 -0.009 0.000 2.845 84 I HA 0.330 4.500 4.170 -0.001 0.000 0.296 84 I C 0.965 177.075 176.117 -0.011 0.000 1.216 84 I CA 1.118 62.402 61.300 -0.025 0.000 1.438 84 I CB 0.587 38.558 38.000 -0.048 0.000 1.342 84 I HN 0.770 nan 8.210 nan 0.000 0.577 85 G N 7.604 116.396 108.800 -0.013 0.000 2.335 85 G HA2 0.450 4.410 3.960 -0.001 0.000 0.314 85 G HA3 0.450 4.410 3.960 -0.001 0.000 0.314 85 G C -0.936 173.966 174.900 0.004 0.000 1.129 85 G CA -0.729 44.374 45.100 0.006 0.000 0.912 85 G HN 0.623 nan 8.290 nan 0.000 0.443 86 L N 2.922 124.156 121.223 0.019 0.000 2.477 86 L HA 0.264 4.604 4.340 -0.001 0.000 0.272 86 L C 0.833 177.726 176.870 0.040 0.000 1.157 86 L CA 0.253 55.081 54.840 -0.020 0.000 0.889 86 L CB 0.534 42.578 42.059 -0.025 0.000 1.158 86 L HN 0.551 nan 8.230 nan 0.000 0.473 87 L N 2.710 123.917 121.223 -0.028 0.000 2.537 87 L HA 0.406 4.746 4.340 -0.001 0.000 0.224 87 L C -0.136 176.761 176.870 0.045 0.000 1.065 87 L CA 0.033 54.917 54.840 0.073 0.000 0.860 87 L CB 0.234 42.313 42.059 0.034 0.000 1.086 87 L HN 0.627 nan 8.230 nan 0.000 0.482 88 D N -1.435 118.796 120.400 -0.281 0.000 2.648 88 D HA 0.502 5.142 4.640 -0.001 0.000 0.244 88 D C -1.538 174.475 176.300 -0.478 0.000 1.244 88 D CA -0.161 53.628 54.000 -0.351 0.000 0.772 88 D CB 2.702 43.533 40.800 0.052 0.000 1.379 88 D HN -0.295 nan 8.370 nan 0.000 0.428 89 V N 2.168 121.872 119.914 -0.349 0.000 2.851 89 V HA 0.779 4.899 4.120 -0.001 0.000 0.307 89 V C -0.863 175.321 176.094 0.150 0.000 1.129 89 V CA -0.774 61.422 62.300 -0.172 0.000 0.932 89 V CB 1.474 33.148 31.823 -0.248 0.000 1.024 89 V HN 0.563 nan 8.190 nan 0.000 0.426 90 F N 0.942 120.967 119.950 0.125 0.000 2.685 90 F HA 0.922 5.449 4.527 -0.000 0.000 0.315 90 F C -0.663 175.338 175.800 0.335 0.000 1.126 90 F CA -0.822 57.305 58.000 0.211 0.000 0.950 90 F CB 2.069 41.189 39.000 0.201 0.000 1.360 90 F HN 0.460 nan 8.300 nan 0.000 0.469 91 T N 0.919 115.834 114.554 0.602 0.000 2.912 91 T HA 0.510 4.860 4.350 -0.001 0.000 0.299 91 T C -2.499 172.450 174.700 0.415 0.000 1.052 91 T CA -1.925 60.513 62.100 0.564 0.000 0.996 91 T CB 1.995 71.237 68.868 0.623 0.000 1.070 91 T HN 0.538 nan 8.240 nan 0.000 0.465 92 P HA 0.233 nan 4.420 nan 0.000 0.245 92 P C 0.223 177.431 177.300 -0.154 0.000 1.212 92 P CA -0.028 62.914 63.100 -0.262 0.000 0.774 92 P CB -0.246 31.464 31.700 0.017 0.000 0.999 93 A N -0.045 122.845 122.820 0.117 0.000 2.477 93 A HA 0.190 4.510 4.320 -0.001 0.000 0.246 93 A C 1.616 179.249 177.584 0.082 0.000 1.078 93 A CA 0.409 52.538 52.037 0.154 0.000 0.770 93 A CB -0.204 19.010 19.000 0.356 0.000 1.011 93 A HN 0.094 nan 8.150 nan 0.000 0.494 94 T N 0.437 115.014 114.554 0.038 0.000 3.035 94 T HA 0.215 4.564 4.350 -0.001 0.000 0.259 94 T C 0.754 175.499 174.700 0.075 0.000 1.078 94 T CA 1.352 63.472 62.100 0.033 0.000 1.132 94 T CB -0.437 68.431 68.868 -0.000 0.000 0.900 94 T HN 1.331 nan 8.240 nan 0.000 0.480 95 S N -0.977 114.743 115.700 0.032 0.000 2.672 95 S HA 0.426 4.895 4.470 -0.001 0.000 0.271 95 S C 0.545 174.935 174.600 -0.351 0.000 1.171 95 S CA -0.624 57.550 58.200 -0.043 0.000 0.817 95 S CB 0.471 63.654 63.200 -0.029 0.000 1.150 95 S HN -0.034 nan 8.310 nan 0.000 0.478 96 I N 1.536 121.757 120.570 -0.583 0.000 2.335 96 I HA -0.078 4.091 4.170 -0.001 0.000 0.251 96 I C 2.074 178.042 176.117 -0.249 0.000 1.129 96 I CA 1.867 62.772 61.300 -0.658 0.000 1.402 96 I CB -0.582 37.138 38.000 -0.466 0.000 1.069 96 I HN 0.823 nan 8.210 nan 0.000 0.424 97 E N 0.473 120.584 120.200 -0.148 0.000 2.153 97 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 97 E C 1.260 177.834 176.600 -0.043 0.000 0.988 97 E CA 1.445 57.800 56.400 -0.076 0.000 0.811 97 E CB -0.284 29.386 29.700 -0.050 0.000 0.746 97 E HN 0.713 nan 8.360 nan 0.000 0.466 98 D N -0.502 119.881 120.400 -0.029 0.000 2.501 98 D HA -0.070 4.570 4.640 -0.001 0.000 0.226 98 D C -0.470 175.881 176.300 0.086 0.000 1.198 98 D CA -0.540 53.470 54.000 0.017 0.000 0.830 98 D CB -0.462 40.349 40.800 0.019 0.000 1.014 98 D HN -0.009 nan 8.370 nan 0.000 0.496 99 F N 2.836 122.708 119.950 -0.130 0.000 2.462 99 F HA 0.311 4.837 4.527 -0.001 0.000 0.360 99 F C 0.962 176.801 175.800 0.066 0.000 1.134 99 F CA -0.625 57.336 58.000 -0.066 0.000 1.148 99 F CB 0.854 39.684 39.000 -0.283 0.000 1.147 99 F HN 0.010 nan 8.300 nan 0.000 0.550 100 S N 2.550 118.191 115.700 -0.098 0.000 2.661 100 S HA 0.316 4.785 4.470 -0.001 0.000 0.275 100 S C -0.348 174.166 174.600 -0.144 0.000 1.075 100 S CA -0.449 57.710 58.200 -0.070 0.000 1.251 100 S CB 0.179 63.373 63.200 -0.009 0.000 1.167 100 S HN 0.468 nan 8.310 nan 0.000 0.648 101 E N 1.146 121.274 120.200 -0.120 0.000 2.266 101 E HA 0.683 5.032 4.350 -0.001 0.000 0.268 101 E C -1.499 175.073 176.600 -0.046 0.000 0.879 101 E CA -0.687 55.625 56.400 -0.146 0.000 0.762 101 E CB 2.539 32.226 29.700 -0.022 0.000 1.199 101 E HN 0.128 nan 8.360 nan 0.000 0.422 102 V N 2.774 122.548 119.914 -0.233 0.000 2.577 102 V HA 0.390 4.510 4.120 -0.001 0.000 0.303 102 V C -1.300 174.582 176.094 -0.353 0.000 1.042 102 V CA -0.781 61.458 62.300 -0.102 0.000 0.872 102 V CB 1.096 32.872 31.823 -0.078 0.000 0.998 102 V HN 0.561 nan 8.190 nan 0.000 0.423 103 Y N 4.608 124.624 120.300 -0.474 0.000 2.393 103 Y HA 0.719 5.269 4.550 -0.000 0.000 0.341 103 Y C -0.083 175.477 175.900 -0.566 0.000 0.988 103 Y CA -0.816 56.880 58.100 -0.674 0.000 1.078 103 Y CB 1.938 39.620 38.460 -1.298 0.000 1.203 103 Y HN 0.419 nan 8.280 nan 0.000 0.453 104 L N 3.962 125.052 121.223 -0.221 0.000 2.334 104 L HA 0.751 5.091 4.340 -0.001 0.000 0.276 104 L C -0.969 175.849 176.870 -0.085 0.000 1.014 104 L CA -1.202 53.532 54.840 -0.177 0.000 0.815 104 L CB 1.734 43.691 42.059 -0.170 0.000 1.268 104 L HN 0.308 nan 8.230 nan 0.000 0.428 105 V N 1.033 120.898 119.914 -0.082 0.000 2.540 105 V HA 0.665 4.785 4.120 -0.001 0.000 0.302 105 V C 0.120 176.181 176.094 -0.055 0.000 1.035 105 V CA -0.369 61.927 62.300 -0.008 0.000 0.873 105 V CB 1.924 33.786 31.823 0.065 0.000 0.992 105 V HN 0.962 nan 8.190 nan 0.000 0.428 106 T N -0.008 114.523 114.554 -0.039 0.000 2.864 106 T HA 0.485 4.834 4.350 -0.001 0.000 0.289 106 T C -0.028 174.651 174.700 -0.035 0.000 1.082 106 T CA -0.673 61.400 62.100 -0.046 0.000 1.009 106 T CB 1.589 70.418 68.868 -0.066 0.000 1.234 106 T HN 0.522 nan 8.240 nan 0.000 0.526 107 T N 1.779 116.314 114.554 -0.033 0.000 2.939 107 T HA 0.256 4.606 4.350 -0.001 0.000 0.312 107 T C -0.136 174.542 174.700 -0.037 0.000 1.064 107 T CA -0.181 61.899 62.100 -0.032 0.000 1.136 107 T CB -0.172 68.677 68.868 -0.032 0.000 1.035 107 T HN 0.653 nan 8.240 nan 0.000 0.538 108 L N 4.104 125.310 121.223 -0.029 0.000 2.313 108 L HA 0.510 4.849 4.340 -0.001 0.000 0.283 108 L C -0.304 176.556 176.870 -0.017 0.000 1.013 108 L CA -0.525 54.301 54.840 -0.023 0.000 0.816 108 L CB 1.034 43.086 42.059 -0.011 0.000 1.236 108 L HN 0.553 nan 8.230 nan 0.000 0.419 109 M N 2.549 122.137 119.600 -0.019 0.000 2.513 109 M HA 0.383 4.863 4.480 -0.001 0.000 0.291 109 M C 1.410 177.709 176.300 -0.003 0.000 1.190 109 M CA -0.081 55.210 55.300 -0.015 0.000 0.960 109 M CB 0.719 33.303 32.600 -0.025 0.000 1.517 109 M HN 0.705 nan 8.290 nan 0.000 0.499 110 G N 0.269 109.069 108.800 0.000 0.000 2.422 110 G HA2 0.248 4.207 3.960 -0.001 0.000 0.218 110 G HA3 0.248 4.207 3.960 -0.001 0.000 0.218 110 G C 0.352 175.259 174.900 0.012 0.000 1.146 110 G CA 1.037 46.142 45.100 0.009 0.000 0.769 110 G HN 0.876 nan 8.290 nan 0.000 0.547 111 A N -0.676 122.149 122.820 0.009 0.000 2.511 111 A HA 0.564 4.884 4.320 -0.001 0.000 0.293 111 A C -1.752 175.839 177.584 0.012 0.000 1.098 111 A CA -0.032 52.015 52.037 0.016 0.000 0.643 111 A CB 0.554 19.564 19.000 0.017 0.000 1.302 111 A HN 0.259 nan 8.150 nan 0.000 0.446 112 D N -0.806 119.605 120.400 0.019 0.000 2.442 112 D HA 0.524 5.164 4.640 -0.001 0.000 0.254 112 D C 0.793 177.092 176.300 -0.002 0.000 1.069 112 D CA -0.697 53.309 54.000 0.009 0.000 1.017 112 D CB 0.466 41.283 40.800 0.029 0.000 1.172 112 D HN 0.324 nan 8.370 nan 0.000 0.561 113 L N 0.022 121.234 121.223 -0.019 0.000 2.187 113 L HA -0.174 4.166 4.340 -0.001 0.000 0.213 113 L C 1.578 178.452 176.870 0.006 0.000 1.100 113 L CA 1.181 56.012 54.840 -0.015 0.000 0.765 113 L CB -0.627 41.410 42.059 -0.036 0.000 0.904 113 L HN 0.448 nan 8.230 nan 0.000 0.437 114 N N -0.254 118.448 118.700 0.003 0.000 2.084 114 N HA -0.219 4.520 4.740 -0.001 0.000 0.190 114 N C 1.726 177.255 175.510 0.032 0.000 1.030 114 N CA 1.256 54.321 53.050 0.024 0.000 0.849 114 N CB -0.187 38.307 38.487 0.012 0.000 1.012 114 N HN 0.297 nan 8.380 nan 0.000 0.423 115 N N 1.007 119.722 118.700 0.025 0.000 2.061 115 N HA -0.166 4.574 4.740 -0.001 0.000 0.193 115 N C 1.434 176.964 175.510 0.034 0.000 1.030 115 N CA 1.165 54.232 53.050 0.029 0.000 0.856 115 N CB 0.029 38.531 38.487 0.026 0.000 1.023 115 N HN 0.107 nan 8.380 nan 0.000 0.424 116 I N 1.291 121.880 120.570 0.032 0.000 2.099 116 I HA -0.220 3.950 4.170 -0.001 0.000 0.239 116 I C 2.552 178.699 176.117 0.050 0.000 1.066 116 I CA 0.862 62.187 61.300 0.040 0.000 1.324 116 I CB -1.489 36.532 38.000 0.035 0.000 1.037 116 I HN -0.008 nan 8.210 nan 0.000 0.401 117 V N 1.317 121.262 119.914 0.051 0.000 2.332 117 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 117 V C 3.089 179.216 176.094 0.054 0.000 1.055 117 V CA 2.717 65.052 62.300 0.058 0.000 1.038 117 V CB -1.298 30.565 31.823 0.067 0.000 0.651 117 V HN 0.588 nan 8.190 nan 0.000 0.450 118 K N -1.191 119.240 120.400 0.052 0.000 2.057 118 K HA -0.274 4.046 4.320 -0.001 0.000 0.207 118 K C 1.978 178.603 176.600 0.042 0.000 1.049 118 K CA 2.148 58.464 56.287 0.048 0.000 0.931 118 K CB -1.539 30.989 32.500 0.046 0.000 0.714 118 K HN 0.663 nan 8.250 nan 0.000 0.440 119 C N -0.091 119.234 119.300 0.042 0.000 2.485 119 C HA 0.231 4.691 4.460 -0.001 0.000 0.277 119 C C 1.125 176.139 174.990 0.041 0.000 1.376 119 C CA -0.311 58.731 59.018 0.039 0.000 1.759 119 C CB -0.085 27.678 27.740 0.039 0.000 1.970 119 C HN 0.706 nan 8.230 nan 0.000 0.509 120 Q N -0.767 119.062 119.800 0.048 0.000 2.421 120 Q HA 0.576 4.916 4.340 -0.001 0.000 0.280 120 Q C -1.393 174.638 176.000 0.052 0.000 1.085 120 Q CA -0.288 55.546 55.803 0.051 0.000 0.807 120 Q CB 2.340 31.118 28.738 0.065 0.000 1.405 120 Q HN 0.305 nan 8.270 nan 0.000 0.419 121 A N 3.057 125.904 122.820 0.044 0.000 2.310 121 A HA 0.424 4.744 4.320 -0.001 0.000 0.300 121 A C -0.337 177.277 177.584 0.049 0.000 1.269 121 A CA -0.356 51.707 52.037 0.043 0.000 0.909 121 A CB -0.161 18.857 19.000 0.030 0.000 1.144 121 A HN 0.631 nan 8.150 nan 0.000 0.540 122 L N 3.150 124.415 121.223 0.069 0.000 2.410 122 L HA 0.178 4.518 4.340 -0.001 0.000 0.273 122 L C 1.272 178.176 176.870 0.057 0.000 1.152 122 L CA -0.301 54.593 54.840 0.090 0.000 0.855 122 L CB 0.812 42.949 42.059 0.130 0.000 1.129 122 L HN 0.896 nan 8.230 nan 0.000 0.463 123 S N 0.370 116.063 115.700 -0.011 0.000 2.576 123 S HA -0.065 4.405 4.470 -0.001 0.000 0.272 123 S C 0.774 175.403 174.600 0.048 0.000 1.352 123 S CA -0.393 57.781 58.200 -0.043 0.000 1.021 123 S CB 1.067 64.147 63.200 -0.199 0.000 0.887 123 S HN 0.744 nan 8.310 nan 0.000 0.542 124 D N 0.984 121.422 120.400 0.063 0.000 2.149 124 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 124 D C 1.610 177.989 176.300 0.133 0.000 0.990 124 D CA 1.731 55.807 54.000 0.127 0.000 0.839 124 D CB -0.151 40.724 40.800 0.125 0.000 0.948 124 D HN 0.752 nan 8.370 nan 0.000 0.460 125 E N -0.986 119.273 120.200 0.098 0.000 2.106 125 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 125 E C 1.993 178.795 176.600 0.336 0.000 0.984 125 E CA 1.036 57.539 56.400 0.173 0.000 0.806 125 E CB -0.176 29.598 29.700 0.124 0.000 0.750 125 E HN 0.448 nan 8.360 nan 0.000 0.458 126 H N -0.485 118.671 119.070 0.143 0.000 2.357 126 H HA -0.010 4.545 4.556 -0.001 0.000 0.301 126 H C 2.092 177.513 175.328 0.155 0.000 1.082 126 H CA 1.003 57.148 56.048 0.162 0.000 1.342 126 H CB -0.559 29.277 29.762 0.123 0.000 1.389 126 H HN 0.009 nan 8.280 nan 0.000 0.511 127 V N 1.071 121.150 119.914 0.276 0.000 2.287 127 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 127 V C 2.311 178.565 176.094 0.267 0.000 1.053 127 V CA 1.924 64.368 62.300 0.241 0.000 1.027 127 V CB -0.587 31.385 31.823 0.249 0.000 0.646 127 V HN 0.429 nan 8.190 nan 0.000 0.447 128 Q N -1.014 118.896 119.800 0.185 0.000 2.045 128 Q HA -0.268 4.072 4.340 -0.001 0.000 0.206 128 Q C 2.192 178.374 176.000 0.304 0.000 0.991 128 Q CA 2.371 58.235 55.803 0.103 0.000 0.851 128 Q CB -0.371 28.360 28.738 -0.012 0.000 0.911 128 Q HN 0.639 nan 8.270 nan 0.000 0.418 129 F N 0.857 120.751 119.950 -0.093 0.000 2.186 129 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 129 F C 1.674 177.382 175.800 -0.154 0.000 1.090 129 F CA 1.085 58.796 58.000 -0.483 0.000 1.307 129 F CB -0.178 38.475 39.000 -0.579 0.000 1.019 129 F HN -0.028 nan 8.300 nan 0.000 0.489 130 L N -0.969 120.166 121.223 -0.146 0.000 2.044 130 L HA -0.179 4.160 4.340 -0.001 0.000 0.205 130 L C 2.348 179.136 176.870 -0.137 0.000 1.075 130 L CA 1.004 55.709 54.840 -0.226 0.000 0.747 130 L CB -0.855 41.155 42.059 -0.082 0.000 0.903 130 L HN -0.087 nan 8.230 nan 0.000 0.435 131 V N -1.138 118.810 119.914 0.057 0.000 2.515 131 V HA -0.296 3.823 4.120 -0.001 0.000 0.250 131 V C 2.187 178.219 176.094 -0.103 0.000 1.058 131 V CA 1.456 63.814 62.300 0.096 0.000 1.064 131 V CB -0.703 31.335 31.823 0.359 0.000 0.675 131 V HN 0.404 nan 8.190 nan 0.000 0.461 132 Y N 1.462 121.597 120.300 -0.275 0.000 2.097 132 Y HA -0.310 4.239 4.550 -0.000 0.000 0.282 132 Y C 2.621 178.260 175.900 -0.434 0.000 1.152 132 Y CA 2.137 59.826 58.100 -0.685 0.000 1.136 132 Y CB -0.323 37.915 38.460 -0.370 0.000 0.975 132 Y HN 0.284 nan 8.280 nan 0.000 0.498 133 Q N -0.553 118.982 119.800 -0.443 0.000 2.124 133 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 133 Q C 2.211 177.987 176.000 -0.373 0.000 0.977 133 Q CA 1.548 57.079 55.803 -0.454 0.000 0.850 133 Q CB -0.380 28.087 28.738 -0.452 0.000 0.901 133 Q HN 0.513 nan 8.270 nan 0.000 0.429 134 L N 0.688 121.723 121.223 -0.313 0.000 2.012 134 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 134 L C 1.893 178.598 176.870 -0.274 0.000 1.073 134 L CA 1.708 56.400 54.840 -0.247 0.000 0.748 134 L CB -0.433 41.517 42.059 -0.181 0.000 0.891 134 L HN 0.199 nan 8.230 nan 0.000 0.431 135 L N -0.930 120.094 121.223 -0.331 0.000 2.093 135 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 135 L C 2.776 179.433 176.870 -0.355 0.000 1.085 135 L CA 1.328 55.974 54.840 -0.323 0.000 0.755 135 L CB -0.483 41.368 42.059 -0.347 0.000 0.904 135 L HN 0.311 nan 8.230 nan 0.000 0.435 136 R N 0.211 120.427 120.500 -0.474 0.000 2.075 136 R HA -0.118 4.222 4.340 -0.001 0.000 0.232 136 R C 2.269 178.398 176.300 -0.285 0.000 1.126 136 R CA 1.434 57.314 56.100 -0.368 0.000 0.963 136 R CB -0.452 29.569 30.300 -0.466 0.000 0.858 136 R HN 0.343 nan 8.270 nan 0.000 0.435 137 G N 1.122 109.740 108.800 -0.303 0.000 2.418 137 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 137 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 137 G C 1.277 175.981 174.900 -0.327 0.000 1.158 137 G CA 0.527 45.371 45.100 -0.427 0.000 0.771 137 G HN 0.274 nan 8.290 nan 0.000 0.545 138 L N 0.972 122.018 121.223 -0.295 0.000 2.046 138 L HA 0.039 4.378 4.340 -0.001 0.000 0.208 138 L C 2.704 179.335 176.870 -0.398 0.000 1.077 138 L CA 2.306 56.922 54.840 -0.373 0.000 0.747 138 L CB -0.544 41.277 42.059 -0.397 0.000 0.896 138 L HN 0.294 nan 8.230 nan 0.000 0.432 139 K N -1.709 118.543 120.400 -0.247 0.000 2.074 139 K HA -0.308 4.011 4.320 -0.001 0.000 0.209 139 K C 2.292 178.865 176.600 -0.046 0.000 1.048 139 K CA 2.240 58.462 56.287 -0.107 0.000 0.926 139 K CB -0.525 31.947 32.500 -0.048 0.000 0.713 139 K HN 0.418 nan 8.250 nan 0.000 0.444 140 Y N 1.242 121.404 120.300 -0.231 0.000 2.133 140 Y HA -0.151 4.398 4.550 -0.000 0.000 0.287 140 Y C 1.942 177.784 175.900 -0.096 0.000 1.134 140 Y CA 1.734 59.722 58.100 -0.187 0.000 1.133 140 Y CB -0.194 37.996 38.460 -0.449 0.000 0.987 140 Y HN 0.008 nan 8.280 nan 0.000 0.502 141 I N -0.217 120.322 120.570 -0.052 0.000 2.118 141 I HA -0.440 3.729 4.170 -0.001 0.000 0.241 141 I C 2.301 178.448 176.117 0.049 0.000 1.070 141 I CA 2.158 63.441 61.300 -0.027 0.000 1.327 141 I CB -0.686 37.323 38.000 0.015 0.000 1.034 141 I HN 0.375 nan 8.210 nan 0.000 0.405 142 H N -0.172 118.879 119.070 -0.032 0.000 2.387 142 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 142 H C 2.535 177.846 175.328 -0.028 0.000 1.090 142 H CA 1.237 57.278 56.048 -0.011 0.000 1.332 142 H CB -0.008 29.764 29.762 0.015 0.000 1.386 142 H HN 0.420 nan 8.280 nan 0.000 0.516 143 S N 0.815 116.552 115.700 0.061 0.000 2.419 143 S HA -0.091 4.378 4.470 -0.001 0.000 0.233 143 S C 2.240 176.825 174.600 -0.026 0.000 1.016 143 S CA 0.656 58.859 58.200 0.004 0.000 0.974 143 S CB -0.148 63.035 63.200 -0.029 0.000 0.786 143 S HN 0.431 nan 8.310 nan 0.000 0.492 144 A N 0.968 123.748 122.820 -0.068 0.000 2.209 144 A HA 0.482 4.802 4.320 -0.001 0.000 0.212 144 A C 1.813 179.425 177.584 0.046 0.000 1.158 144 A CA 0.740 52.776 52.037 -0.003 0.000 0.742 144 A CB -1.293 17.704 19.000 -0.005 0.000 0.790 144 A HN 1.632 nan 8.150 nan 0.000 0.472 145 G N -1.297 107.526 108.800 0.039 0.000 2.137 145 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.237 145 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.237 145 G C -0.122 174.792 174.900 0.024 0.000 1.002 145 G CA 0.188 45.308 45.100 0.034 0.000 0.702 145 G HN 0.301 nan 8.290 nan 0.000 0.515 146 I N 0.846 121.435 120.570 0.031 0.000 2.392 146 I HA 0.521 4.691 4.170 -0.001 0.000 0.295 146 I C 0.766 176.936 176.117 0.088 0.000 0.985 146 I CA -1.462 59.843 61.300 0.007 0.000 1.221 146 I CB 1.473 39.443 38.000 -0.050 0.000 1.366 146 I HN 0.016 nan 8.210 nan 0.000 0.467 147 I N 5.079 125.689 120.570 0.067 0.000 2.377 147 I HA 0.188 4.358 4.170 -0.001 0.000 0.293 147 I C 1.465 177.671 176.117 0.148 0.000 0.987 147 I CA -0.578 60.803 61.300 0.136 0.000 1.185 147 I CB 1.569 39.647 38.000 0.131 0.000 1.341 147 I HN 0.582 nan 8.210 nan 0.000 0.455 148 H N 6.684 125.836 119.070 0.136 0.000 2.276 148 H HA -0.049 4.507 4.556 -0.001 0.000 0.301 148 H C 1.570 176.936 175.328 0.064 0.000 1.073 148 H CA 2.164 58.256 56.048 0.074 0.000 1.311 148 H CB 0.390 30.187 29.762 0.059 0.000 1.379 148 H HN 0.688 nan 8.280 nan 0.000 0.494 149 R N -0.483 120.200 120.500 0.305 0.000 3.785 149 R HA -0.174 4.165 4.340 -0.001 0.000 0.476 149 R C -0.639 175.786 176.300 0.208 0.000 0.905 149 R CA 1.320 57.534 56.100 0.190 0.000 1.412 149 R CB -1.283 29.086 30.300 0.114 0.000 2.077 149 R HN 0.409 nan 8.270 nan 0.000 0.504 150 D N 0.234 120.881 120.400 0.412 0.000 2.908 150 D HA 0.247 4.887 4.640 -0.001 0.000 0.361 150 D C -0.549 175.852 176.300 0.168 0.000 1.416 150 D CA -0.216 53.941 54.000 0.261 0.000 0.796 150 D CB 0.292 41.202 40.800 0.183 0.000 1.185 150 D HN 0.193 nan 8.370 nan 0.000 0.451 151 L N 1.843 123.052 121.223 -0.023 0.000 2.462 151 L HA 0.251 4.591 4.340 -0.001 0.000 0.272 151 L C 0.556 177.306 176.870 -0.200 0.000 1.166 151 L CA 0.530 55.204 54.840 -0.276 0.000 0.880 151 L CB 0.291 42.181 42.059 -0.280 0.000 1.142 151 L HN 0.106 nan 8.230 nan 0.000 0.473 152 K N 2.110 122.308 120.400 -0.338 0.000 2.642 152 K HA 0.372 4.691 4.320 -0.001 0.000 0.290 152 K C -2.822 173.486 176.600 -0.487 0.000 1.006 152 K CA -1.495 54.376 56.287 -0.693 0.000 0.869 152 K CB 1.121 33.200 32.500 -0.701 0.000 1.499 152 K HN -0.104 nan 8.250 nan 0.000 0.403 153 P HA -0.213 nan 4.420 nan 0.000 0.218 153 P C 1.014 178.223 177.300 -0.152 0.000 1.148 153 P CA 1.765 64.722 63.100 -0.239 0.000 0.822 153 P CB 0.099 31.712 31.700 -0.145 0.000 0.784 154 S N -2.588 113.010 115.700 -0.169 0.000 2.561 154 S HA 0.029 4.499 4.470 -0.001 0.000 0.225 154 S C 1.406 176.032 174.600 0.043 0.000 0.977 154 S CA 0.496 58.652 58.200 -0.073 0.000 0.926 154 S CB -0.781 62.327 63.200 -0.154 0.000 0.769 154 S HN 0.040 nan 8.310 nan 0.000 0.533 155 N N 1.028 119.718 118.700 -0.016 0.000 2.238 155 N HA 0.305 5.044 4.740 -0.001 0.000 0.222 155 N C -1.144 174.348 175.510 -0.030 0.000 1.133 155 N CA 0.086 53.160 53.050 0.040 0.000 0.854 155 N CB 1.237 39.750 38.487 0.044 0.000 1.041 155 N HN 0.234 nan 8.380 nan 0.000 0.510 156 V N 0.679 120.562 119.914 -0.052 0.000 2.482 156 V HA 0.695 4.815 4.120 -0.001 0.000 0.295 156 V C -0.441 175.622 176.094 -0.051 0.000 1.026 156 V CA -1.164 61.091 62.300 -0.076 0.000 0.856 156 V CB 1.519 33.276 31.823 -0.109 0.000 1.001 156 V HN 0.099 nan 8.190 nan 0.000 0.424 157 A N 4.748 127.537 122.820 -0.052 0.000 2.337 157 A HA 0.963 5.282 4.320 -0.001 0.000 0.329 157 A C -0.891 176.660 177.584 -0.054 0.000 1.146 157 A CA -0.568 51.446 52.037 -0.039 0.000 0.800 157 A CB 1.699 20.677 19.000 -0.036 0.000 1.220 157 A HN 0.715 nan 8.150 nan 0.000 0.472 158 V N 2.578 122.466 119.914 -0.043 0.000 2.841 158 V HA 0.401 4.521 4.120 -0.001 0.000 0.310 158 V C -0.680 175.397 176.094 -0.030 0.000 1.090 158 V CA -0.923 61.346 62.300 -0.053 0.000 0.930 158 V CB 2.240 34.027 31.823 -0.060 0.000 1.014 158 V HN 1.116 nan 8.190 nan 0.000 0.425 159 N N 1.948 120.632 118.700 -0.027 0.000 2.530 159 N HA 0.512 5.252 4.740 -0.001 0.000 0.283 159 N C 0.956 176.465 175.510 -0.002 0.000 1.238 159 N CA -0.147 52.898 53.050 -0.008 0.000 0.971 159 N CB 0.425 38.911 38.487 -0.001 0.000 1.195 159 N HN 0.617 nan 8.380 nan 0.000 0.583 160 E N -0.621 119.585 120.200 0.009 0.000 2.273 160 E HA -0.218 4.132 4.350 -0.001 0.000 0.198 160 E C 0.620 177.227 176.600 0.011 0.000 1.002 160 E CA 1.837 58.246 56.400 0.015 0.000 0.828 160 E CB -1.213 28.501 29.700 0.022 0.000 0.747 160 E HN 0.850 nan 8.360 nan 0.000 0.491 161 D N -3.102 117.308 120.400 0.015 0.000 2.325 161 D HA 0.172 4.812 4.640 -0.001 0.000 0.225 161 D C 0.701 177.033 176.300 0.053 0.000 1.096 161 D CA 0.145 54.160 54.000 0.024 0.000 0.844 161 D CB -0.594 40.230 40.800 0.039 0.000 0.925 161 D HN 0.360 nan 8.370 nan 0.000 0.513 162 C N -0.110 119.195 119.300 0.007 0.000 4.741 162 C HA -0.177 4.283 4.460 -0.001 0.000 0.252 162 C C 0.375 175.325 174.990 -0.067 0.000 1.314 162 C CA -0.172 58.832 59.018 -0.023 0.000 1.567 162 C CB -2.408 25.326 27.740 -0.010 0.000 1.662 162 C HN 0.518 nan 8.230 nan 0.000 0.684 163 E N -0.098 120.107 120.200 0.009 0.000 2.392 163 E HA 0.405 4.755 4.350 -0.001 0.000 0.264 163 E C -0.114 176.402 176.600 -0.140 0.000 1.024 163 E CA 0.284 56.639 56.400 -0.075 0.000 0.903 163 E CB 0.721 30.428 29.700 0.011 0.000 0.963 163 E HN 0.588 nan 8.360 nan 0.000 0.432 164 L N 3.008 124.112 121.223 -0.199 0.000 2.408 164 L HA 0.526 4.865 4.340 -0.001 0.000 0.268 164 L C -1.133 175.657 176.870 -0.133 0.000 0.986 164 L CA -0.582 54.149 54.840 -0.181 0.000 0.820 164 L CB 1.297 43.198 42.059 -0.264 0.000 1.303 164 L HN 0.462 nan 8.230 nan 0.000 0.411 165 R N 4.851 125.292 120.500 -0.099 0.000 2.628 165 R HA 0.553 4.892 4.340 -0.001 0.000 0.288 165 R C -1.195 175.062 176.300 -0.072 0.000 0.980 165 R CA -0.821 55.234 56.100 -0.075 0.000 0.891 165 R CB 2.368 32.636 30.300 -0.053 0.000 1.188 165 R HN 0.572 nan 8.270 nan 0.000 0.450 166 I N 4.824 125.355 120.570 -0.065 0.000 2.529 166 I HA 0.186 4.355 4.170 -0.001 0.000 0.284 166 I C 0.135 176.253 176.117 0.003 0.000 1.082 166 I CA -0.106 61.164 61.300 -0.050 0.000 1.406 166 I CB 0.531 38.498 38.000 -0.055 0.000 1.405 166 I HN 0.434 nan 8.210 nan 0.000 0.548 167 L N 3.294 124.538 121.223 0.034 0.000 2.251 167 L HA 0.836 5.176 4.340 -0.001 0.000 0.244 167 L C -1.284 175.680 176.870 0.157 0.000 1.095 167 L CA -0.820 54.042 54.840 0.037 0.000 0.910 167 L CB 1.730 43.753 42.059 -0.060 0.000 1.516 167 L HN 0.304 nan 8.230 nan 0.000 0.429 168 D N -1.014 119.410 120.400 0.040 0.000 2.478 168 D HA 0.299 4.938 4.640 -0.001 0.000 0.240 168 D C -0.328 175.980 176.300 0.013 0.000 1.364 168 D CA -0.348 53.682 54.000 0.051 0.000 0.987 168 D CB 1.115 41.817 40.800 -0.163 0.000 1.328 168 D HN 0.556 nan 8.370 nan 0.000 0.584 169 F N 2.616 122.547 119.950 -0.031 0.000 2.365 169 F HA 0.194 4.721 4.527 -0.001 0.000 0.300 169 F C 1.721 177.482 175.800 -0.065 0.000 1.090 169 F CA 1.599 59.572 58.000 -0.045 0.000 1.408 169 F CB 0.274 39.250 39.000 -0.039 0.000 1.060 169 F HN 0.670 nan 8.300 nan 0.000 0.534 178 E N -0.475 119.550 120.200 -0.292 0.000 2.452 178 E HA 0.685 5.034 4.350 -0.001 0.000 0.197 178 E C 1.573 178.124 176.600 -0.082 0.000 1.022 178 E CA 1.116 57.422 56.400 -0.156 0.000 0.890 178 E CB -0.374 29.265 29.700 -0.103 0.000 0.918 178 E HN 1.421 nan 8.360 nan 0.000 0.496 182 Y N 1.548 121.788 120.300 -0.100 0.000 2.442 182 Y HA 0.487 5.037 4.550 -0.001 0.000 0.330 182 Y C -0.253 175.530 175.900 -0.194 0.000 1.129 182 Y CA 0.017 58.026 58.100 -0.150 0.000 1.365 182 Y CB 1.190 39.566 38.460 -0.140 0.000 1.233 182 Y HN 0.012 nan 8.280 nan 0.000 0.529 183 V N 6.926 126.302 119.914 -0.897 0.000 2.378 183 V HA 0.540 4.660 4.120 -0.001 0.000 0.288 183 V C -0.124 175.349 176.094 -1.035 0.000 1.016 183 V CA -0.923 60.925 62.300 -0.753 0.000 0.840 183 V CB 0.910 32.485 31.823 -0.413 0.000 0.994 183 V HN 0.995 nan 8.190 nan 0.000 0.431 184 A N 3.476 125.722 122.820 -0.958 0.000 2.451 184 A HA 0.377 4.696 4.320 -0.001 0.000 0.266 184 A C 1.466 178.912 177.584 -0.230 0.000 1.119 184 A CA 0.159 51.831 52.037 -0.608 0.000 0.786 184 A CB 0.184 18.779 19.000 -0.675 0.000 1.061 184 A HN 0.876 nan 8.150 nan 0.000 0.503 185 T N 1.778 116.280 114.554 -0.087 0.000 2.721 185 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 185 T C 2.050 176.861 174.700 0.184 0.000 1.038 185 T CA 1.982 64.138 62.100 0.094 0.000 1.145 185 T CB -0.261 68.640 68.868 0.055 0.000 0.858 185 T HN 0.755 nan 8.240 nan 0.000 0.459 186 R N -0.430 120.140 120.500 0.117 0.000 2.117 186 R HA -0.162 4.178 4.340 -0.001 0.000 0.243 186 R C 1.913 178.388 176.300 0.291 0.000 1.143 186 R CA 1.738 57.941 56.100 0.173 0.000 0.968 186 R CB -0.236 30.167 30.300 0.173 0.000 0.863 186 R HN 0.429 nan 8.270 nan 0.000 0.444 187 W N -0.620 120.693 121.300 0.021 0.000 2.595 187 W HA -0.049 4.611 4.660 -0.001 0.000 0.257 187 W C 0.841 177.130 176.519 -0.384 0.000 1.267 187 W CA 0.429 57.646 57.345 -0.213 0.000 1.300 187 W CB -0.439 28.746 29.460 -0.457 0.000 1.120 187 W HN 0.215 nan 8.180 nan 0.000 0.618 188 Y N -1.000 119.530 120.300 0.383 0.000 2.481 188 Y HA 0.259 4.809 4.550 -0.001 0.000 0.247 188 Y C 1.165 177.290 175.900 0.375 0.000 1.151 188 Y CA -0.645 57.662 58.100 0.345 0.000 1.238 188 Y CB -0.137 38.449 38.460 0.210 0.000 1.179 188 Y HN -0.363 nan 8.280 nan 0.000 0.524 189 R N 1.896 122.608 120.500 0.354 0.000 2.265 189 R HA 0.584 4.924 4.340 -0.001 0.000 0.314 189 R C 0.167 176.442 176.300 -0.043 0.000 1.053 189 R CA -0.295 55.907 56.100 0.170 0.000 0.931 189 R CB 0.489 30.834 30.300 0.074 0.000 1.024 189 R HN 0.191 nan 8.270 nan 0.000 0.457 190 A N 6.370 129.086 122.820 -0.173 0.000 2.565 190 A HA 0.111 4.431 4.320 -0.001 0.000 0.237 190 A C -1.680 175.529 177.584 -0.624 0.000 1.053 190 A CA -1.013 50.621 52.037 -0.671 0.000 0.755 190 A CB 0.018 18.853 19.000 -0.274 0.000 0.980 190 A HN 0.753 nan 8.150 nan 0.000 0.506 191 P HA -0.196 nan 4.420 nan 0.000 0.218 191 P C 1.378 178.494 177.300 -0.306 0.000 1.148 191 P CA 1.534 64.298 63.100 -0.559 0.000 0.822 191 P CB 0.101 31.413 31.700 -0.647 0.000 0.784 192 E N 0.266 120.313 120.200 -0.254 0.000 2.204 192 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 192 E C 1.881 178.504 176.600 0.038 0.000 0.990 192 E CA 1.157 57.529 56.400 -0.045 0.000 0.821 192 E CB -1.158 28.556 29.700 0.024 0.000 0.750 192 E HN 0.293 nan 8.360 nan 0.000 0.477 193 I N 0.626 121.121 120.570 -0.124 0.000 2.286 193 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 193 I C 2.861 178.955 176.117 -0.038 0.000 1.104 193 I CA 0.964 62.161 61.300 -0.170 0.000 1.397 193 I CB -0.300 37.488 38.000 -0.354 0.000 1.072 193 I HN 0.026 nan 8.210 nan 0.000 0.417 194 M N 0.261 119.820 119.600 -0.068 0.000 2.159 194 M HA -0.184 4.295 4.480 -0.001 0.000 0.263 194 M C 1.809 178.205 176.300 0.159 0.000 1.063 194 M CA 1.778 57.079 55.300 0.002 0.000 1.110 194 M CB -0.228 32.243 32.600 -0.215 0.000 1.374 194 M HN 0.223 nan 8.290 nan 0.000 0.411 195 L N 0.176 121.458 121.223 0.100 0.000 2.627 195 L HA 0.070 4.410 4.340 -0.001 0.000 0.232 195 L C 0.022 177.020 176.870 0.214 0.000 1.150 195 L CA -0.286 54.670 54.840 0.194 0.000 0.917 195 L CB -0.552 41.569 42.059 0.103 0.000 1.104 195 L HN 0.365 nan 8.230 nan 0.000 0.445 196 N N -1.021 117.798 118.700 0.198 0.000 2.747 196 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 196 N C -0.336 175.303 175.510 0.217 0.000 1.107 196 N CA 0.615 53.771 53.050 0.176 0.000 0.707 196 N CB -1.252 37.321 38.487 0.142 0.000 1.054 196 N HN 0.587 nan 8.380 nan 0.000 0.555 197 W N 0.746 122.081 121.300 0.058 0.000 2.381 197 W HA 0.067 4.727 4.660 -0.001 0.000 0.321 197 W C 1.188 177.733 176.519 0.042 0.000 1.407 197 W CA -0.476 56.900 57.345 0.052 0.000 1.274 197 W CB 0.274 29.779 29.460 0.076 0.000 1.310 197 W HN 0.115 nan 8.180 nan 0.000 0.551 198 M N 4.411 123.587 119.600 -0.708 0.000 2.557 198 M HA -0.075 4.405 4.480 -0.001 0.000 0.259 198 M C 0.372 175.975 176.300 -1.162 0.000 1.086 198 M CA 1.565 56.349 55.300 -0.860 0.000 1.096 198 M CB -0.427 31.587 32.600 -0.975 0.000 1.424 198 M HN 0.399 nan 8.290 nan 0.000 0.488 199 H N -2.102 116.290 119.070 -1.131 0.000 2.492 199 H HA 0.205 4.761 4.556 -0.000 0.000 0.264 199 H C -0.794 174.348 175.328 -0.310 0.000 1.150 199 H CA -0.775 54.832 56.048 -0.736 0.000 0.962 199 H CB -0.390 28.987 29.762 -0.642 0.000 1.766 199 H HN 0.262 nan 8.280 nan 0.000 0.589 200 Y N 0.682 120.965 120.300 -0.028 0.000 2.511 200 Y HA 0.194 4.743 4.550 -0.000 0.000 0.347 200 Y C 0.290 176.261 175.900 0.118 0.000 1.257 200 Y CA -1.065 57.169 58.100 0.223 0.000 1.469 200 Y CB 0.517 39.095 38.460 0.197 0.000 1.353 200 Y HN 0.264 nan 8.280 nan 0.000 0.617 201 N N -0.070 118.820 118.700 0.315 0.000 3.343 201 N HA 0.133 4.872 4.740 -0.001 0.000 0.330 201 N C 0.350 175.951 175.510 0.152 0.000 1.560 201 N CA -0.336 52.801 53.050 0.144 0.000 0.752 201 N CB 0.012 38.548 38.487 0.082 0.000 1.863 201 N HN 0.781 nan 8.380 nan 0.000 0.636 202 Q N -1.157 118.628 119.800 -0.026 0.000 2.364 202 Q HA -0.136 4.204 4.340 -0.001 0.000 0.209 202 Q C 0.934 176.896 176.000 -0.063 0.000 0.977 202 Q CA 2.068 57.736 55.803 -0.224 0.000 0.885 202 Q CB -0.910 27.370 28.738 -0.764 0.000 0.941 202 Q HN 0.807 nan 8.270 nan 0.000 0.464 203 T N -0.588 114.001 114.554 0.058 0.000 2.897 203 T HA -0.138 4.212 4.350 -0.001 0.000 0.271 203 T C 1.964 176.783 174.700 0.198 0.000 1.084 203 T CA 1.258 63.445 62.100 0.146 0.000 1.123 203 T CB -0.851 68.103 68.868 0.142 0.000 0.865 203 T HN 0.379 nan 8.240 nan 0.000 0.496 204 V N 0.570 120.596 119.914 0.186 0.000 2.380 204 V HA -0.213 3.907 4.120 -0.001 0.000 0.251 204 V C 2.130 178.366 176.094 0.236 0.000 1.063 204 V CA 2.236 64.639 62.300 0.171 0.000 1.055 204 V CB -0.939 30.924 31.823 0.066 0.000 0.657 204 V HN 0.307 nan 8.190 nan 0.000 0.455 205 D N 0.355 120.906 120.400 0.252 0.000 2.183 205 D HA -0.020 4.619 4.640 -0.001 0.000 0.203 205 D C 2.202 178.637 176.300 0.224 0.000 0.969 205 D CA 1.296 55.450 54.000 0.256 0.000 0.842 205 D CB -0.076 40.937 40.800 0.355 0.000 0.957 205 D HN 0.443 nan 8.370 nan 0.000 0.484 206 I N 0.372 121.092 120.570 0.250 0.000 2.315 206 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 206 I C 2.394 178.628 176.117 0.195 0.000 1.117 206 I CA 0.613 62.029 61.300 0.192 0.000 1.404 206 I CB -0.987 37.127 38.000 0.189 0.000 1.071 206 I HN 0.260 nan 8.210 nan 0.000 0.419 207 W N 2.405 123.762 121.300 0.095 0.000 2.317 207 W HA -0.278 4.382 4.660 -0.000 0.000 0.318 207 W C 2.567 179.162 176.519 0.126 0.000 1.227 207 W CA 2.182 59.587 57.345 0.100 0.000 1.269 207 W CB -0.405 29.106 29.460 0.085 0.000 1.155 207 W HN 0.109 nan 8.180 nan 0.000 0.484 208 S N 0.713 116.621 115.700 0.347 0.000 2.368 208 S HA -0.195 4.274 4.470 -0.001 0.000 0.225 208 S C 1.851 176.522 174.600 0.117 0.000 1.030 208 S CA 1.746 60.110 58.200 0.274 0.000 0.999 208 S CB -0.861 62.480 63.200 0.236 0.000 0.844 208 S HN 0.144 nan 8.310 nan 0.000 0.459 209 V N 1.811 121.760 119.914 0.058 0.000 2.392 209 V HA -0.171 3.948 4.120 -0.001 0.000 0.249 209 V C 2.618 178.694 176.094 -0.031 0.000 1.059 209 V CA 1.932 64.234 62.300 0.004 0.000 1.051 209 V CB -1.534 30.287 31.823 -0.004 0.000 0.658 209 V HN 0.599 nan 8.190 nan 0.000 0.455 210 G N -1.175 107.570 108.800 -0.091 0.000 2.418 210 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 210 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 210 G C 1.741 176.518 174.900 -0.206 0.000 1.158 210 G CA 1.315 46.297 45.100 -0.196 0.000 0.771 210 G HN 0.540 nan 8.290 nan 0.000 0.545 211 C N 0.339 119.527 119.300 -0.186 0.000 2.413 211 C HA 0.013 4.473 4.460 -0.001 0.000 0.276 211 C C 2.834 177.882 174.990 0.096 0.000 1.236 211 C CA 0.536 59.518 59.018 -0.061 0.000 1.735 211 C CB -1.035 26.759 27.740 0.090 0.000 2.031 211 C HN 0.476 nan 8.230 nan 0.000 0.474 212 I N 0.532 121.193 120.570 0.152 0.000 2.142 212 I HA -0.311 3.858 4.170 -0.001 0.000 0.240 212 I C 2.688 178.832 176.117 0.045 0.000 1.078 212 I CA 1.990 63.359 61.300 0.116 0.000 1.343 212 I CB -0.484 37.529 38.000 0.022 0.000 1.046 212 I HN 0.384 nan 8.210 nan 0.000 0.405 213 M N 0.765 120.361 119.600 -0.006 0.000 2.108 213 M HA -0.236 4.244 4.480 -0.001 0.000 0.261 213 M C 2.409 178.663 176.300 -0.076 0.000 1.066 213 M CA 2.243 57.525 55.300 -0.030 0.000 1.107 213 M CB -0.165 32.394 32.600 -0.067 0.000 1.356 213 M HN 0.262 nan 8.290 nan 0.000 0.406 214 A N 0.106 122.852 122.820 -0.123 0.000 1.908 214 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 214 A C 1.960 179.592 177.584 0.082 0.000 1.181 214 A CA 2.226 54.222 52.037 -0.067 0.000 0.627 214 A CB -1.022 17.972 19.000 -0.010 0.000 0.818 214 A HN 0.745 nan 8.150 nan 0.000 0.445 215 E N -0.216 120.017 120.200 0.054 0.000 2.077 215 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 215 E C 1.909 178.555 176.600 0.077 0.000 0.989 215 E CA 1.091 57.536 56.400 0.076 0.000 0.800 215 E CB -0.213 29.570 29.700 0.138 0.000 0.746 215 E HN 0.657 nan 8.360 nan 0.000 0.452 216 L N 0.410 121.674 121.223 0.067 0.000 2.093 216 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 216 L C 2.483 179.399 176.870 0.077 0.000 1.085 216 L CA 0.675 55.558 54.840 0.072 0.000 0.755 216 L CB -0.379 41.725 42.059 0.075 0.000 0.904 216 L HN 0.237 nan 8.230 nan 0.000 0.435 217 L N -0.839 120.424 121.223 0.066 0.000 2.027 217 L HA -0.167 4.172 4.340 -0.001 0.000 0.206 217 L C 2.574 179.508 176.870 0.106 0.000 1.074 217 L CA 1.183 56.069 54.840 0.078 0.000 0.745 217 L CB -0.356 41.720 42.059 0.027 0.000 0.898 217 L HN 0.322 nan 8.230 nan 0.000 0.433 218 Q N -0.635 119.238 119.800 0.122 0.000 2.384 218 Q HA 0.115 4.455 4.340 -0.001 0.000 0.207 218 Q C 1.380 177.400 176.000 0.033 0.000 0.904 218 Q CA 0.800 56.647 55.803 0.074 0.000 0.933 218 Q CB 0.954 29.715 28.738 0.038 0.000 1.077 218 Q HN 0.597 nan 8.270 nan 0.000 0.522 219 G N 2.523 111.350 108.800 0.046 0.000 2.143 219 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.248 219 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.248 219 G C 0.014 174.933 174.900 0.032 0.000 0.991 219 G CA 0.909 46.033 45.100 0.041 0.000 0.689 219 G HN 0.380 nan 8.290 nan 0.000 0.522 220 K N -1.773 118.638 120.400 0.018 0.000 2.575 220 K HA 0.795 5.115 4.320 -0.001 0.000 0.279 220 K C -0.088 176.489 176.600 -0.039 0.000 0.969 220 K CA -0.573 55.711 56.287 -0.006 0.000 0.868 220 K CB 0.991 33.461 32.500 -0.050 0.000 1.457 220 K HN 1.199 nan 8.250 nan 0.000 0.426 221 A N 1.404 124.181 122.820 -0.072 0.000 2.445 221 A HA 0.199 4.519 4.320 -0.001 0.000 0.242 221 A C 0.740 178.135 177.584 -0.315 0.000 1.075 221 A CA -0.519 51.426 52.037 -0.152 0.000 0.777 221 A CB 0.209 19.042 19.000 -0.278 0.000 1.013 221 A HN 0.744 nan 8.150 nan 0.000 0.493 222 L N 1.261 122.257 121.223 -0.379 0.000 2.095 222 L HA 0.255 4.595 4.340 -0.001 0.000 0.204 222 L C 0.095 176.506 176.870 -0.764 0.000 1.080 222 L CA 1.731 56.205 54.840 -0.610 0.000 0.759 222 L CB -0.255 41.332 42.059 -0.786 0.000 0.914 222 L HN 0.576 nan 8.230 nan 0.000 0.439 223 F N 1.581 121.341 119.950 -0.317 0.000 2.449 223 F HA 0.416 4.943 4.527 -0.000 0.000 0.329 223 F C -2.106 173.319 175.800 -0.627 0.000 1.245 223 F CA -2.878 54.928 58.000 -0.322 0.000 1.193 223 F CB 0.150 39.066 39.000 -0.140 0.000 1.425 223 F HN 0.033 nan 8.300 nan 0.000 0.544 224 P HA 0.137 nan 4.420 nan 0.000 0.225 224 P C 0.603 177.480 177.300 -0.706 0.000 1.813 224 P CA 0.166 62.250 63.100 -1.693 0.000 1.013 224 P CB 0.351 31.169 31.700 -1.470 0.000 1.961 225 G N 1.614 110.242 108.800 -0.287 0.000 2.340 225 G HA2 0.117 4.076 3.960 -0.001 0.000 0.245 225 G HA3 0.117 4.076 3.960 -0.001 0.000 0.245 225 G C 1.137 176.185 174.900 0.247 0.000 1.294 225 G CA -0.214 44.914 45.100 0.047 0.000 0.896 225 G HN 0.372 nan 8.290 nan 0.000 0.522 226 S N 0.402 116.196 115.700 0.156 0.000 2.561 226 S HA 0.127 4.596 4.470 -0.001 0.000 0.225 226 S C 0.487 175.178 174.600 0.152 0.000 0.977 226 S CA 0.714 59.022 58.200 0.180 0.000 0.926 226 S CB -0.206 63.059 63.200 0.109 0.000 0.769 226 S HN 0.819 nan 8.310 nan 0.000 0.533 227 D N -2.371 118.110 120.400 0.135 0.000 2.792 227 D HA 0.185 4.824 4.640 -0.001 0.000 0.335 227 D C 0.191 176.567 176.300 0.128 0.000 1.353 227 D CA -0.855 53.218 54.000 0.122 0.000 0.839 227 D CB -0.377 40.475 40.800 0.085 0.000 1.396 227 D HN -0.131 nan 8.370 nan 0.000 0.479 228 Y N 0.331 120.621 120.300 -0.017 0.000 2.114 228 Y HA -0.058 4.492 4.550 -0.001 0.000 0.284 228 Y C 1.915 177.769 175.900 -0.076 0.000 1.143 228 Y CA 1.772 59.840 58.100 -0.054 0.000 1.135 228 Y CB -0.231 38.159 38.460 -0.117 0.000 0.980 228 Y HN 0.444 nan 8.280 nan 0.000 0.499 229 I N 0.186 120.843 120.570 0.146 0.000 2.179 229 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 229 I C 2.145 178.248 176.117 -0.023 0.000 1.088 229 I CA 1.974 63.298 61.300 0.039 0.000 1.357 229 I CB -0.462 37.565 38.000 0.045 0.000 1.051 229 I HN 0.279 nan 8.210 nan 0.000 0.409 230 D N 0.128 120.529 120.400 0.001 0.000 2.144 230 D HA -0.264 4.376 4.640 -0.001 0.000 0.199 230 D C 2.104 178.380 176.300 -0.040 0.000 0.984 230 D CA 1.195 55.190 54.000 -0.008 0.000 0.834 230 D CB 0.052 40.864 40.800 0.019 0.000 0.955 230 D HN 0.156 nan 8.370 nan 0.000 0.465 231 Q N -0.022 119.745 119.800 -0.055 0.000 2.030 231 Q HA -0.102 4.238 4.340 -0.001 0.000 0.204 231 Q C 2.182 178.069 176.000 -0.188 0.000 0.986 231 Q CA 1.478 57.224 55.803 -0.095 0.000 0.843 231 Q CB -0.418 28.262 28.738 -0.098 0.000 0.904 231 Q HN 0.418 nan 8.270 nan 0.000 0.420 232 L N -0.118 120.962 121.223 -0.239 0.000 2.046 232 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 232 L C 2.418 179.190 176.870 -0.163 0.000 1.077 232 L CA 1.526 56.221 54.840 -0.241 0.000 0.747 232 L CB -0.414 41.505 42.059 -0.234 0.000 0.896 232 L HN 0.178 nan 8.230 nan 0.000 0.432 233 K N -0.101 120.237 120.400 -0.103 0.000 2.063 233 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 233 K C 2.264 178.825 176.600 -0.065 0.000 1.048 233 K CA 1.502 57.751 56.287 -0.062 0.000 0.928 233 K CB -0.132 32.349 32.500 -0.031 0.000 0.713 233 K HN 0.231 nan 8.250 nan 0.000 0.442 234 R N 0.405 120.863 120.500 -0.071 0.000 2.081 234 R HA -0.060 4.280 4.340 -0.001 0.000 0.235 234 R C 2.310 178.543 176.300 -0.111 0.000 1.131 234 R CA 1.268 57.364 56.100 -0.007 0.000 0.960 234 R CB -0.289 30.057 30.300 0.078 0.000 0.856 234 R HN 0.186 nan 8.270 nan 0.000 0.436 235 I N 0.167 120.486 120.570 -0.420 0.000 2.163 235 I HA -0.270 3.900 4.170 -0.001 0.000 0.240 235 I C 2.115 178.088 176.117 -0.240 0.000 1.081 235 I CA 0.986 61.853 61.300 -0.721 0.000 1.353 235 I CB -0.140 37.489 38.000 -0.618 0.000 1.054 235 I HN 0.123 nan 8.210 nan 0.000 0.407 236 M N 0.112 119.622 119.600 -0.150 0.000 2.213 236 M HA -0.206 4.274 4.480 -0.001 0.000 0.263 236 M C 2.075 178.368 176.300 -0.012 0.000 1.062 236 M CA 1.571 56.833 55.300 -0.063 0.000 1.105 236 M CB -1.249 31.316 32.600 -0.058 0.000 1.385 236 M HN 0.230 nan 8.290 nan 0.000 0.417 237 E N -0.661 119.538 120.200 -0.002 0.000 2.265 237 E HA -0.125 4.225 4.350 -0.001 0.000 0.196 237 E C 2.000 178.639 176.600 0.064 0.000 0.996 237 E CA 0.901 57.318 56.400 0.029 0.000 0.832 237 E CB 0.180 29.898 29.700 0.031 0.000 0.756 237 E HN 0.287 nan 8.360 nan 0.000 0.491 238 V N -0.149 119.837 119.914 0.120 0.000 2.627 238 V HA -0.104 4.015 4.120 -0.001 0.000 0.239 238 V C 2.130 178.309 176.094 0.140 0.000 1.077 238 V CA 1.124 63.525 62.300 0.169 0.000 1.103 238 V CB 0.583 32.622 31.823 0.360 0.000 0.802 238 V HN 0.261 nan 8.190 nan 0.000 0.482 239 V N -0.938 119.061 119.914 0.141 0.000 3.129 239 V HA 0.557 4.677 4.120 -0.001 0.000 0.259 239 V C 0.945 177.083 176.094 0.073 0.000 1.116 239 V CA 0.616 62.993 62.300 0.129 0.000 1.127 239 V CB -0.885 31.053 31.823 0.191 0.000 0.742 239 V HN 0.919 nan 8.190 nan 0.000 0.474 240 G N 0.165 108.993 108.800 0.046 0.000 2.719 240 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.686 240 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.686 240 G C -0.420 174.484 174.900 0.006 0.000 1.201 240 G CA -0.434 44.680 45.100 0.024 0.000 0.768 240 G HN 0.660 nan 8.290 nan 0.000 0.629 241 T N 4.618 119.170 114.554 -0.004 0.000 2.908 241 T HA 0.430 4.779 4.350 -0.001 0.000 0.301 241 T C -0.989 173.701 174.700 -0.017 0.000 1.019 241 T CA 0.432 62.523 62.100 -0.015 0.000 1.152 241 T CB 0.852 69.713 68.868 -0.012 0.000 0.966 241 T HN 0.702 nan 8.240 nan 0.000 0.540 242 P HA 0.206 nan 4.420 nan 0.000 0.274 242 P C -0.017 177.264 177.300 -0.031 0.000 1.237 242 P CA -0.638 62.442 63.100 -0.034 0.000 0.793 242 P CB 0.536 32.202 31.700 -0.058 0.000 0.977 243 S N 0.982 116.664 115.700 -0.029 0.000 2.589 243 S HA 0.130 4.600 4.470 -0.001 0.000 0.265 243 S C -1.640 172.939 174.600 -0.035 0.000 1.342 243 S CA -0.719 57.465 58.200 -0.026 0.000 1.005 243 S CB -0.547 62.639 63.200 -0.023 0.000 0.909 243 S HN 0.275 nan 8.310 nan 0.000 0.555 244 P HA -0.102 nan 4.420 nan 0.000 0.216 244 P C 1.430 178.704 177.300 -0.042 0.000 1.150 244 P CA 1.365 64.446 63.100 -0.033 0.000 0.837 244 P CB 0.031 31.717 31.700 -0.023 0.000 0.786 245 E N -0.464 119.713 120.200 -0.039 0.000 2.051 245 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 245 E C 1.776 178.333 176.600 -0.072 0.000 0.991 245 E CA 1.177 57.550 56.400 -0.045 0.000 0.799 245 E CB -0.468 29.212 29.700 -0.032 0.000 0.748 245 E HN -0.074 nan 8.360 nan 0.000 0.449 246 V N 0.918 120.787 119.914 -0.075 0.000 2.453 246 V HA -0.198 3.922 4.120 -0.001 0.000 0.247 246 V C 2.325 178.333 176.094 -0.143 0.000 1.048 246 V CA 1.306 63.542 62.300 -0.106 0.000 1.049 246 V CB -0.439 31.337 31.823 -0.079 0.000 0.672 246 V HN 0.354 nan 8.190 nan 0.000 0.457 247 L N 1.307 122.465 121.223 -0.109 0.000 2.079 247 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 247 L C 2.455 179.240 176.870 -0.141 0.000 1.081 247 L CA 2.361 57.133 54.840 -0.113 0.000 0.752 247 L CB -1.026 40.990 42.059 -0.071 0.000 0.896 247 L HN 0.241 nan 8.230 nan 0.000 0.433 248 A N -0.009 122.738 122.820 -0.122 0.000 1.978 248 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 248 A C 2.127 179.560 177.584 -0.252 0.000 1.170 248 A CA 1.952 53.920 52.037 -0.113 0.000 0.636 248 A CB -0.634 18.330 19.000 -0.059 0.000 0.810 248 A HN 0.688 nan 8.150 nan 0.000 0.448 249 K N 0.028 120.184 120.400 -0.408 0.000 2.374 249 K HA 0.261 4.581 4.320 -0.001 0.000 0.196 249 K C 0.913 176.692 176.600 -1.368 0.000 1.023 249 K CA 0.709 56.494 56.287 -0.837 0.000 1.103 249 K CB -0.165 32.046 32.500 -0.482 0.000 0.848 249 K HN 0.644 nan 8.250 nan 0.000 0.528 250 I N -1.711 118.379 120.570 -0.801 0.000 4.009 250 I HA 0.244 4.414 4.170 -0.001 0.000 0.331 250 I C -0.423 175.565 176.117 -0.214 0.000 1.462 250 I CA -0.723 60.202 61.300 -0.625 0.000 1.117 250 I CB 0.703 38.496 38.000 -0.344 0.000 1.091 250 I HN 0.121 nan 8.210 nan 0.000 0.410 251 S N 0.344 116.004 115.700 -0.067 0.000 2.550 251 S HA 0.580 5.050 4.470 -0.001 0.000 0.270 251 S C -0.146 174.625 174.600 0.285 0.000 1.145 251 S CA -0.169 58.122 58.200 0.152 0.000 0.852 251 S CB 1.514 64.739 63.200 0.041 0.000 1.119 251 S HN 0.375 nan 8.310 nan 0.000 0.465 252 S N 0.608 116.448 115.700 0.234 0.000 2.634 252 S HA 0.577 5.047 4.470 -0.001 0.000 0.261 252 S C 1.494 176.147 174.600 0.089 0.000 1.271 252 S CA 0.182 58.484 58.200 0.170 0.000 0.985 252 S CB 0.001 63.266 63.200 0.108 0.000 0.968 252 S HN 1.439 nan 8.310 nan 0.000 0.568 253 E N 0.105 120.341 120.200 0.060 0.000 2.077 253 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 253 E C 2.388 178.963 176.600 -0.041 0.000 0.989 253 E CA 2.456 58.865 56.400 0.015 0.000 0.800 253 E CB -2.223 27.487 29.700 0.015 0.000 0.746 253 E HN 1.109 nan 8.360 nan 0.000 0.452 254 H N -0.917 118.122 119.070 -0.051 0.000 2.395 254 H HA 0.550 5.106 4.556 -0.001 0.000 0.299 254 H C 2.571 177.720 175.328 -0.299 0.000 1.070 254 H CA 2.112 58.081 56.048 -0.132 0.000 1.356 254 H CB -0.409 29.308 29.762 -0.075 0.000 1.401 254 H HN 0.706 nan 8.280 nan 0.000 0.524 255 A N 0.404 123.125 122.820 -0.165 0.000 2.016 255 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 255 A C 2.400 179.873 177.584 -0.185 0.000 1.162 255 A CA 0.911 52.851 52.037 -0.161 0.000 0.662 255 A CB -0.462 18.650 19.000 0.186 0.000 0.812 255 A HN 0.588 nan 8.150 nan 0.000 0.450 256 R N -0.173 120.255 120.500 -0.120 0.000 2.159 256 R HA -0.216 4.123 4.340 -0.001 0.000 0.249 256 R C 2.462 178.686 176.300 -0.126 0.000 1.136 256 R CA 2.428 58.474 56.100 -0.090 0.000 0.951 256 R CB -0.971 29.290 30.300 -0.066 0.000 0.876 256 R HN 0.761 nan 8.270 nan 0.000 0.440 257 T N -1.667 112.745 114.554 -0.237 0.000 2.803 257 T HA -0.182 4.167 4.350 -0.001 0.000 0.269 257 T C 1.631 176.275 174.700 -0.093 0.000 1.052 257 T CA 1.320 63.307 62.100 -0.187 0.000 1.136 257 T CB -0.451 68.285 68.868 -0.219 0.000 0.864 257 T HN 0.205 nan 8.240 nan 0.000 0.467 258 Y N 1.488 121.816 120.300 0.046 0.000 2.181 258 Y HA 0.067 4.616 4.550 -0.000 0.000 0.288 258 Y C 2.542 178.461 175.900 0.032 0.000 1.146 258 Y CA -0.320 57.820 58.100 0.066 0.000 1.164 258 Y CB -0.762 37.788 38.460 0.151 0.000 0.982 258 Y HN 0.211 nan 8.280 nan 0.000 0.515 259 I N 0.006 120.656 120.570 0.134 0.000 2.277 259 I HA -0.217 3.952 4.170 -0.001 0.000 0.243 259 I C 2.085 178.218 176.117 0.027 0.000 1.094 259 I CA 1.182 62.515 61.300 0.055 0.000 1.393 259 I CB -1.507 36.501 38.000 0.013 0.000 1.078 259 I HN 0.279 nan 8.210 nan 0.000 0.417 260 Q N 0.363 120.169 119.800 0.010 0.000 2.234 260 Q HA -0.137 4.202 4.340 -0.001 0.000 0.206 260 Q C 2.222 178.229 176.000 0.013 0.000 0.980 260 Q CA 1.725 57.528 55.803 0.000 0.000 0.869 260 Q CB -0.190 28.538 28.738 -0.016 0.000 0.912 260 Q HN 0.398 nan 8.270 nan 0.000 0.436 261 S N 0.347 116.066 115.700 0.032 0.000 2.489 261 S HA 0.060 4.530 4.470 -0.001 0.000 0.228 261 S C 0.700 175.321 174.600 0.036 0.000 0.995 261 S CA 0.116 58.339 58.200 0.038 0.000 0.934 261 S CB 0.037 63.274 63.200 0.062 0.000 0.771 261 S HN 0.228 nan 8.310 nan 0.000 0.522 262 L N 3.457 124.701 121.223 0.036 0.000 2.461 262 L HA 0.202 4.542 4.340 -0.001 0.000 0.272 262 L C -1.951 174.926 176.870 0.012 0.000 1.197 262 L CA -1.709 53.144 54.840 0.023 0.000 0.836 262 L CB -0.266 41.802 42.059 0.016 0.000 1.105 262 L HN 0.041 nan 8.230 nan 0.000 0.477 263 P HA 0.162 nan 4.420 nan 0.000 0.269 263 P C -2.591 174.711 177.300 0.002 0.000 1.209 263 P CA -1.315 61.788 63.100 0.005 0.000 0.776 263 P CB -0.192 31.510 31.700 0.004 0.000 0.876 264 P HA 0.164 nan 4.420 nan 0.000 0.265 264 P C -0.210 177.090 177.300 -0.000 0.000 1.193 264 P CA 0.694 63.793 63.100 -0.001 0.000 0.765 264 P CB 0.190 31.889 31.700 -0.001 0.000 0.823 265 M N 4.515 124.114 119.600 -0.001 0.000 2.321 265 M HA 0.394 4.874 4.480 -0.001 0.000 0.315 265 M C -2.490 173.814 176.300 0.005 0.000 1.052 265 M CA -2.572 52.729 55.300 0.002 0.000 0.936 265 M CB 2.045 34.646 32.600 0.002 0.000 1.639 265 M HN 0.125 nan 8.290 nan 0.000 0.433 266 P HA 0.148 nan 4.420 nan 0.000 0.276 266 P C -0.824 176.487 177.300 0.018 0.000 1.244 266 P CA -0.409 62.697 63.100 0.011 0.000 0.801 266 P CB 0.716 32.421 31.700 0.009 0.000 1.006 267 Q N 1.599 121.413 119.800 0.023 0.000 2.330 267 Q HA 0.052 4.391 4.340 -0.001 0.000 0.279 267 Q C -0.267 175.752 176.000 0.032 0.000 1.024 267 Q CA 0.262 56.085 55.803 0.034 0.000 0.900 267 Q CB 0.384 29.144 28.738 0.036 0.000 1.221 267 Q HN 0.267 nan 8.270 nan 0.000 0.396 268 K N 2.685 123.109 120.400 0.040 0.000 2.098 268 K HA 0.112 4.432 4.320 -0.001 0.000 0.261 268 K C -0.619 176.002 176.600 0.035 0.000 0.987 268 K CA -0.711 55.594 56.287 0.029 0.000 0.916 268 K CB 0.770 33.284 32.500 0.023 0.000 1.039 268 K HN 0.628 nan 8.250 nan 0.000 0.455 269 D N 2.580 122.994 120.400 0.024 0.000 2.371 269 D HA 0.009 4.649 4.640 -0.001 0.000 0.256 269 D C 0.997 177.323 176.300 0.044 0.000 1.193 269 D CA 0.124 54.142 54.000 0.029 0.000 0.881 269 D CB 0.739 41.549 40.800 0.018 0.000 1.143 269 D HN 0.396 nan 8.370 nan 0.000 0.473 270 L N 2.736 124.003 121.223 0.074 0.000 2.275 270 L HA -0.126 4.213 4.340 -0.001 0.000 0.215 270 L C 2.219 179.194 176.870 0.176 0.000 1.119 270 L CA 0.411 55.344 54.840 0.155 0.000 0.790 270 L CB -0.208 41.946 42.059 0.158 0.000 0.919 270 L HN 0.333 nan 8.230 nan 0.000 0.443 271 S N -0.313 115.439 115.700 0.086 0.000 2.419 271 S HA -0.135 4.335 4.470 -0.001 0.000 0.233 271 S C 2.105 176.731 174.600 0.044 0.000 1.016 271 S CA 1.488 59.727 58.200 0.066 0.000 0.974 271 S CB -0.088 63.131 63.200 0.032 0.000 0.786 271 S HN 0.638 nan 8.310 nan 0.000 0.492 272 S N 0.382 116.092 115.700 0.017 0.000 2.503 272 S HA 0.249 4.718 4.470 -0.001 0.000 0.217 272 S C 1.546 176.098 174.600 -0.080 0.000 0.999 272 S CA -0.065 58.121 58.200 -0.023 0.000 0.914 272 S CB -0.328 62.858 63.200 -0.023 0.000 0.782 272 S HN 0.449 nan 8.310 nan 0.000 0.520 273 I N -0.429 120.070 120.570 -0.118 0.000 2.585 273 I HA 0.188 4.358 4.170 -0.001 0.000 0.254 273 I C 0.177 175.977 176.117 -0.529 0.000 1.129 273 I CA 0.772 61.853 61.300 -0.365 0.000 1.455 273 I CB 0.057 37.766 38.000 -0.485 0.000 1.111 273 I HN 0.205 nan 8.210 nan 0.000 0.433 274 F N 2.006 121.910 119.950 -0.076 0.000 2.701 274 F HA 0.328 4.855 4.527 -0.001 0.000 0.315 274 F C 0.438 176.202 175.800 -0.060 0.000 1.277 274 F CA -0.715 57.238 58.000 -0.079 0.000 1.180 274 F CB -0.181 38.759 39.000 -0.099 0.000 1.273 274 F HN -0.235 nan 8.300 nan 0.000 0.532 275 R N 0.336 120.854 120.500 0.030 0.000 2.484 275 R HA 0.328 4.668 4.340 -0.001 0.000 0.293 275 R C 1.300 177.618 176.300 0.031 0.000 1.023 275 R CA 0.801 56.912 56.100 0.019 0.000 1.037 275 R CB 0.032 30.321 30.300 -0.017 0.000 0.951 275 R HN 0.717 nan 8.270 nan 0.000 0.418 276 G N 1.152 109.970 108.800 0.031 0.000 2.199 276 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.254 276 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.254 276 G C 0.280 175.203 174.900 0.039 0.000 0.982 276 G CA -0.006 45.111 45.100 0.029 0.000 0.632 276 G HN 0.873 nan 8.290 nan 0.000 0.529 277 A N -0.023 122.830 122.820 0.055 0.000 2.332 277 A HA 0.602 4.922 4.320 -0.001 0.000 0.258 277 A C 0.705 178.292 177.584 0.005 0.000 1.087 277 A CA 0.297 52.353 52.037 0.033 0.000 0.802 277 A CB 0.280 19.288 19.000 0.013 0.000 1.042 277 A HN 0.740 nan 8.150 nan 0.000 0.489 278 N N 1.191 119.896 118.700 0.007 0.000 2.359 278 N HA 0.009 4.748 4.740 -0.001 0.000 0.261 278 N C -1.800 173.682 175.510 -0.045 0.000 1.267 278 N CA -1.195 51.867 53.050 0.019 0.000 0.864 278 N CB 0.762 39.321 38.487 0.119 0.000 1.063 278 N HN 0.181 nan 8.380 nan 0.000 0.474 279 P HA -0.101 nan 4.420 nan 0.000 0.219 279 P C 1.447 178.712 177.300 -0.058 0.000 1.146 279 P CA 1.002 64.082 63.100 -0.034 0.000 0.808 279 P CB 0.252 31.949 31.700 -0.006 0.000 0.779 280 L N -1.239 119.968 121.223 -0.026 0.000 2.083 280 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 280 L C 2.455 179.149 176.870 -0.294 0.000 1.083 280 L CA 1.493 56.338 54.840 0.007 0.000 0.752 280 L CB -1.177 40.985 42.059 0.172 0.000 0.899 280 L HN -0.025 nan 8.230 nan 0.000 0.433 281 A N 0.468 122.924 122.820 -0.607 0.000 1.902 281 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 281 A C 2.213 179.419 177.584 -0.629 0.000 1.181 281 A CA 1.511 52.928 52.037 -1.033 0.000 0.623 281 A CB -0.610 17.842 19.000 -0.914 0.000 0.818 281 A HN 0.335 nan 8.150 nan 0.000 0.443 282 I N -0.391 119.937 120.570 -0.403 0.000 2.226 282 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 282 I C 2.283 178.268 176.117 -0.219 0.000 1.100 282 I CA 1.913 63.037 61.300 -0.294 0.000 1.374 282 I CB -0.416 37.505 38.000 -0.132 0.000 1.057 282 I HN 0.451 nan 8.210 nan 0.000 0.413 283 D N 0.847 121.156 120.400 -0.153 0.000 2.092 283 D HA -0.248 4.391 4.640 -0.001 0.000 0.193 283 D C 2.082 178.315 176.300 -0.111 0.000 0.994 283 D CA 1.290 55.257 54.000 -0.055 0.000 0.828 283 D CB 0.011 40.859 40.800 0.080 0.000 0.963 283 D HN 0.127 nan 8.370 nan 0.000 0.450 284 L N 0.260 121.278 121.223 -0.342 0.000 2.046 284 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 284 L C 2.118 178.809 176.870 -0.297 0.000 1.077 284 L CA 1.445 55.986 54.840 -0.498 0.000 0.747 284 L CB -0.578 40.957 42.059 -0.873 0.000 0.896 284 L HN 0.247 nan 8.230 nan 0.000 0.432 285 L N -0.698 120.320 121.223 -0.341 0.000 2.079 285 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 285 L C 2.400 179.163 176.870 -0.178 0.000 1.081 285 L CA 1.354 56.013 54.840 -0.301 0.000 0.752 285 L CB -1.249 40.540 42.059 -0.450 0.000 0.896 285 L HN 0.493 nan 8.230 nan 0.000 0.433 286 G N -0.600 108.123 108.800 -0.129 0.000 2.509 286 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.218 286 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.218 286 G C 1.611 176.504 174.900 -0.013 0.000 1.124 286 G CA 0.111 45.183 45.100 -0.046 0.000 0.776 286 G HN 0.347 nan 8.290 nan 0.000 0.547 287 R N -0.890 119.594 120.500 -0.025 0.000 2.317 287 R HA 0.379 4.719 4.340 -0.001 0.000 0.208 287 R C 1.845 178.161 176.300 0.028 0.000 0.914 287 R CA 0.052 56.163 56.100 0.018 0.000 1.060 287 R CB 0.130 30.452 30.300 0.037 0.000 1.015 287 R HN 0.367 nan 8.270 nan 0.000 0.498 288 M N -0.427 119.166 119.600 -0.011 0.000 2.838 288 M HA 0.143 4.623 4.480 -0.001 0.000 0.251 288 M C 0.434 176.746 176.300 0.020 0.000 1.393 288 M CA 0.507 55.810 55.300 0.005 0.000 1.196 288 M CB 0.620 33.182 32.600 -0.063 0.000 1.276 288 M HN -0.039 nan 8.290 nan 0.000 0.541 289 L N 3.045 124.215 121.223 -0.090 0.000 2.480 289 L HA 0.249 4.588 4.340 -0.001 0.000 0.243 289 L C -0.554 176.422 176.870 0.177 0.000 1.315 289 L CA -0.701 54.020 54.840 -0.199 0.000 1.231 289 L CB -0.791 41.081 42.059 -0.311 0.000 1.444 289 L HN 0.030 nan 8.230 nan 0.000 0.409 290 V N -1.962 118.168 119.914 0.360 0.000 2.876 290 V HA 0.398 4.518 4.120 -0.001 0.000 0.312 290 V C 0.807 177.084 176.094 0.304 0.000 1.085 290 V CA -0.877 61.597 62.300 0.290 0.000 0.945 290 V CB 2.321 34.236 31.823 0.153 0.000 1.017 290 V HN 0.332 nan 8.190 nan 0.000 0.428 291 L N 0.140 121.451 121.223 0.147 0.000 2.109 291 L HA 0.125 4.465 4.340 -0.001 0.000 0.207 291 L C 1.153 178.001 176.870 -0.036 0.000 1.086 291 L CA 1.141 55.974 54.840 -0.012 0.000 0.760 291 L CB -0.080 41.941 42.059 -0.064 0.000 0.910 291 L HN 0.851 nan 8.230 nan 0.000 0.437 292 D N -0.111 120.287 120.400 -0.004 0.000 2.338 292 D HA 0.019 4.659 4.640 -0.001 0.000 0.255 292 D C 1.047 177.360 176.300 0.021 0.000 1.237 292 D CA 0.243 54.231 54.000 -0.021 0.000 0.883 292 D CB 1.550 42.343 40.800 -0.011 0.000 1.087 292 D HN -0.104 nan 8.370 nan 0.000 0.485 293 S N 2.942 118.649 115.700 0.012 0.000 2.383 293 S HA -0.171 4.298 4.470 -0.001 0.000 0.229 293 S C 1.132 175.771 174.600 0.065 0.000 1.030 293 S CA 0.857 59.093 58.200 0.060 0.000 1.002 293 S CB -0.028 63.218 63.200 0.076 0.000 0.829 293 S HN 0.580 nan 8.310 nan 0.000 0.467 294 D N 1.187 121.614 120.400 0.045 0.000 2.239 294 D HA -0.101 4.539 4.640 -0.001 0.000 0.202 294 D C 1.707 178.039 176.300 0.053 0.000 0.993 294 D CA 0.987 55.015 54.000 0.047 0.000 0.874 294 D CB -0.151 40.668 40.800 0.031 0.000 0.922 294 D HN 0.380 nan 8.370 nan 0.000 0.464 295 Q N -0.143 119.690 119.800 0.056 0.000 2.319 295 Q HA 0.143 4.482 4.340 -0.001 0.000 0.202 295 Q C 0.250 176.297 176.000 0.078 0.000 0.896 295 Q CA 0.036 55.876 55.803 0.061 0.000 0.942 295 Q CB 0.738 29.507 28.738 0.052 0.000 1.083 295 Q HN 0.300 nan 8.270 nan 0.000 0.510 296 R N 0.564 121.120 120.500 0.094 0.000 2.390 296 R HA 0.282 4.622 4.340 -0.001 0.000 0.291 296 R C -0.045 176.317 176.300 0.103 0.000 1.070 296 R CA -0.357 55.809 56.100 0.111 0.000 1.014 296 R CB 1.470 31.857 30.300 0.145 0.000 1.007 296 R HN -0.070 nan 8.270 nan 0.000 0.466 297 V N 3.321 123.294 119.914 0.098 0.000 2.763 297 V HA -0.041 4.079 4.120 -0.001 0.000 0.306 297 V C 0.502 176.664 176.094 0.114 0.000 1.059 297 V CA 0.257 62.619 62.300 0.102 0.000 1.138 297 V CB 1.179 33.064 31.823 0.104 0.000 0.940 297 V HN 1.013 nan 8.190 nan 0.000 0.489 298 S N 5.528 121.296 115.700 0.114 0.000 2.614 298 S HA 0.479 4.949 4.470 -0.001 0.000 0.265 298 S C 1.268 175.940 174.600 0.119 0.000 1.303 298 S CA -0.052 58.225 58.200 0.130 0.000 1.000 298 S CB 1.398 64.669 63.200 0.120 0.000 0.935 298 S HN 1.393 nan 8.310 nan 0.000 0.551 299 A N 1.697 124.590 122.820 0.120 0.000 1.902 299 A HA 0.136 4.456 4.320 -0.001 0.000 0.217 299 A C 2.423 180.027 177.584 0.034 0.000 1.181 299 A CA 1.837 53.897 52.037 0.038 0.000 0.623 299 A CB -1.740 17.226 19.000 -0.056 0.000 0.818 299 A HN 1.366 nan 8.150 nan 0.000 0.443 300 A N -0.553 122.306 122.820 0.065 0.000 1.908 300 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 300 A C 2.033 179.673 177.584 0.093 0.000 1.181 300 A CA 2.055 54.138 52.037 0.077 0.000 0.627 300 A CB -0.695 18.359 19.000 0.090 0.000 0.818 300 A HN 0.459 nan 8.150 nan 0.000 0.445 301 E N -0.814 119.445 120.200 0.099 0.000 2.072 301 E HA 0.035 4.385 4.350 -0.001 0.000 0.190 301 E C 2.470 179.150 176.600 0.134 0.000 0.982 301 E CA 0.900 57.364 56.400 0.107 0.000 0.803 301 E CB -0.837 28.927 29.700 0.106 0.000 0.755 301 E HN 0.814 nan 8.360 nan 0.000 0.453 302 A N 0.783 123.692 122.820 0.148 0.000 1.978 302 A HA -0.099 4.220 4.320 -0.001 0.000 0.220 302 A C 2.277 180.049 177.584 0.313 0.000 1.170 302 A CA 1.400 53.575 52.037 0.230 0.000 0.636 302 A CB -0.666 18.446 19.000 0.188 0.000 0.810 302 A HN 0.405 nan 8.150 nan 0.000 0.448 303 L N -1.026 120.277 121.223 0.133 0.000 2.191 303 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 303 L C 2.783 179.642 176.870 -0.018 0.000 1.103 303 L CA 0.869 55.765 54.840 0.094 0.000 0.769 303 L CB -0.344 41.757 42.059 0.071 0.000 0.908 303 L HN 0.434 nan 8.230 nan 0.000 0.438 304 A N -2.143 120.605 122.820 -0.121 0.000 2.208 304 A HA -0.087 4.232 4.320 -0.001 0.000 0.209 304 A C 1.042 178.611 177.584 -0.025 0.000 1.161 304 A CA 0.035 51.869 52.037 -0.338 0.000 0.782 304 A CB -0.649 18.290 19.000 -0.102 0.000 0.816 304 A HN 0.318 nan 8.150 nan 0.000 0.477 305 H N -0.065 119.068 119.070 0.105 0.000 2.897 305 H HA 0.259 4.815 4.556 -0.001 0.000 0.347 305 H C 1.478 176.842 175.328 0.060 0.000 1.068 305 H CA 0.483 56.588 56.048 0.094 0.000 1.426 305 H CB 1.107 30.938 29.762 0.116 0.000 1.410 305 H HN 0.177 nan 8.280 nan 0.000 0.597 306 A N 5.106 127.823 122.820 -0.171 0.000 2.076 306 A HA -0.254 4.066 4.320 -0.001 0.000 0.220 306 A C 1.960 179.602 177.584 0.098 0.000 1.160 306 A CA 1.218 53.238 52.037 -0.029 0.000 0.653 306 A CB -0.837 18.097 19.000 -0.109 0.000 0.801 306 A HN 0.847 nan 8.150 nan 0.000 0.455 307 Y N -0.496 119.857 120.300 0.088 0.000 2.315 307 Y HA -0.175 4.374 4.550 -0.001 0.000 0.288 307 Y C 0.807 176.513 175.900 -0.324 0.000 1.154 307 Y CA 1.164 59.126 58.100 -0.230 0.000 1.229 307 Y CB -0.303 37.828 38.460 -0.548 0.000 0.980 307 Y HN 0.319 nan 8.280 nan 0.000 0.540 308 F N -0.880 119.179 119.950 0.181 0.000 2.668 308 F HA 0.182 4.709 4.527 -0.001 0.000 0.297 308 F C 2.101 177.924 175.800 0.039 0.000 1.124 308 F CA 0.215 58.290 58.000 0.125 0.000 1.353 308 F CB -0.851 38.326 39.000 0.296 0.000 0.992 308 F HN 0.025 nan 8.300 nan 0.000 0.524 309 S N -0.918 114.840 115.700 0.096 0.000 2.474 309 S HA -0.217 4.253 4.470 -0.001 0.000 0.235 309 S C 1.933 176.479 174.600 -0.090 0.000 0.997 309 S CA 0.889 59.118 58.200 0.050 0.000 0.949 309 S CB -0.226 62.981 63.200 0.011 0.000 0.766 309 S HN 0.398 nan 8.310 nan 0.000 0.517 310 Q N 0.351 119.987 119.800 -0.272 0.000 2.230 310 Q HA 0.026 4.366 4.340 -0.001 0.000 0.202 310 Q C 0.814 176.370 176.000 -0.740 0.000 0.963 310 Q CA 1.536 56.969 55.803 -0.617 0.000 0.866 310 Q CB -0.294 27.868 28.738 -0.960 0.000 0.931 310 Q HN 0.777 nan 8.270 nan 0.000 0.452 311 Y N -2.359 117.835 120.300 -0.176 0.000 2.526 311 Y HA 0.247 4.796 4.550 -0.001 0.000 0.265 311 Y C 0.296 175.935 175.900 -0.434 0.000 1.092 311 Y CA -0.344 57.495 58.100 -0.436 0.000 1.277 311 Y CB -0.310 37.649 38.460 -0.835 0.000 1.228 311 Y HN 0.072 nan 8.280 nan 0.000 0.507 312 H N 2.017 120.999 119.070 -0.146 0.000 3.034 312 H HA 0.207 4.763 4.556 -0.001 0.000 0.324 312 H C -0.872 174.515 175.328 0.098 0.000 1.015 312 H CA 0.311 56.419 56.048 0.101 0.000 1.429 312 H CB 0.289 30.167 29.762 0.193 0.000 1.429 312 H HN 0.085 nan 8.280 nan 0.000 0.585 313 D N 5.915 126.200 120.400 -0.191 0.000 2.319 313 D HA 0.178 4.818 4.640 -0.001 0.000 0.237 313 D C -2.229 173.941 176.300 -0.217 0.000 1.353 313 D CA -1.838 52.031 54.000 -0.217 0.000 0.992 313 D CB 1.360 42.151 40.800 -0.014 0.000 1.368 313 D HN 0.307 nan 8.370 nan 0.000 0.564 314 P HA -0.108 nan 4.420 nan 0.000 0.218 314 P C 0.617 177.916 177.300 -0.001 0.000 1.146 314 P CA 1.096 64.138 63.100 -0.097 0.000 0.813 314 P CB 0.376 32.042 31.700 -0.056 0.000 0.778 315 E N -1.343 118.848 120.200 -0.015 0.000 2.435 315 E HA -0.067 4.283 4.350 -0.001 0.000 0.195 315 E C 0.555 177.171 176.600 0.027 0.000 1.029 315 E CA 0.438 56.846 56.400 0.013 0.000 0.865 315 E CB -0.175 29.526 29.700 0.003 0.000 0.833 315 E HN 0.188 nan 8.360 nan 0.000 0.510 316 D N 0.845 121.268 120.400 0.037 0.000 2.788 316 D HA 0.077 4.717 4.640 -0.001 0.000 0.289 316 D C -0.836 175.516 176.300 0.087 0.000 1.340 316 D CA -0.010 54.021 54.000 0.051 0.000 0.831 316 D CB 0.144 40.974 40.800 0.051 0.000 1.103 316 D HN -0.082 nan 8.370 nan 0.000 0.476 317 E N 1.546 121.806 120.200 0.101 0.000 3.374 317 E HA 0.225 4.575 4.350 -0.001 0.000 0.223 317 E C -2.387 174.304 176.600 0.151 0.000 1.210 317 E CA -1.558 54.921 56.400 0.131 0.000 0.987 317 E CB 1.518 31.307 29.700 0.148 0.000 1.322 317 E HN 0.252 nan 8.360 nan 0.000 0.404 318 P HA 0.105 nan 4.420 nan 0.000 0.276 318 P C -0.191 177.296 177.300 0.311 0.000 1.244 318 P CA -0.285 62.941 63.100 0.209 0.000 0.801 318 P CB 1.328 33.134 31.700 0.177 0.000 1.006 319 E N -0.131 120.210 120.200 0.236 0.000 2.280 319 E HA 0.510 4.860 4.350 -0.001 0.000 0.264 319 E C -0.139 176.553 176.600 0.153 0.000 1.064 319 E CA -0.659 55.838 56.400 0.162 0.000 0.900 319 E CB 1.443 31.194 29.700 0.085 0.000 1.123 319 E HN 0.518 nan 8.360 nan 0.000 0.418 320 A N 1.488 124.184 122.820 -0.205 0.000 2.282 320 A HA 0.314 4.634 4.320 -0.001 0.000 0.319 320 A C -0.007 177.529 177.584 -0.079 0.000 1.121 320 A CA -0.614 51.205 52.037 -0.364 0.000 0.836 320 A CB 0.541 18.972 19.000 -0.948 0.000 1.146 320 A HN 0.398 nan 8.150 nan 0.000 0.494 321 E N 1.123 121.320 120.200 -0.004 0.000 2.413 321 E HA 0.201 4.551 4.350 -0.001 0.000 0.263 321 E C -2.299 174.425 176.600 0.206 0.000 1.015 321 E CA -1.701 54.757 56.400 0.097 0.000 0.916 321 E CB -0.218 29.551 29.700 0.114 0.000 0.947 321 E HN 0.256 nan 8.360 nan 0.000 0.440 322 P HA -0.108 nan 4.420 nan 0.000 0.262 322 P C -0.530 176.811 177.300 0.069 0.000 1.182 322 P CA 0.447 63.604 63.100 0.095 0.000 0.761 322 P CB -0.014 31.715 31.700 0.049 0.000 0.795 323 Y N 3.510 123.721 120.300 -0.149 0.000 2.436 323 Y HA 0.087 4.636 4.550 -0.001 0.000 0.336 323 Y C 0.557 176.351 175.900 -0.178 0.000 1.049 323 Y CA -0.009 57.852 58.100 -0.397 0.000 1.294 323 Y CB 0.164 38.396 38.460 -0.379 0.000 1.179 323 Y HN 0.286 nan 8.280 nan 0.000 0.520 324 D N 5.866 125.939 120.400 -0.546 0.000 2.316 324 D HA 0.047 4.687 4.640 -0.001 0.000 0.245 324 D C 0.185 176.286 176.300 -0.332 0.000 1.171 324 D CA 0.123 53.939 54.000 -0.307 0.000 0.856 324 D CB 0.918 41.591 40.800 -0.212 0.000 1.090 324 D HN 0.792 nan 8.370 nan 0.000 0.476 325 E N 1.402 121.559 120.200 -0.072 0.000 2.489 325 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 325 E C 1.844 178.473 176.600 0.048 0.000 1.057 325 E CA 0.014 56.451 56.400 0.062 0.000 0.866 325 E CB 0.348 30.137 29.700 0.148 0.000 0.916 325 E HN 0.523 nan 8.360 nan 0.000 0.500 326 S N 0.430 116.127 115.700 -0.005 0.000 2.365 326 S HA -0.197 4.273 4.470 -0.001 0.000 0.225 326 S C 2.144 176.746 174.600 0.003 0.000 1.039 326 S CA 1.345 59.544 58.200 -0.002 0.000 1.033 326 S CB -0.696 62.492 63.200 -0.022 0.000 0.887 326 S HN 0.080 nan 8.310 nan 0.000 0.447 327 V N 3.960 123.876 119.914 0.004 0.000 2.270 327 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 327 V C 2.960 179.049 176.094 -0.007 0.000 1.043 327 V CA 2.184 64.469 62.300 -0.025 0.000 1.014 327 V CB -1.007 30.809 31.823 -0.010 0.000 0.645 327 V HN 0.830 nan 8.190 nan 0.000 0.447 328 E N 1.163 121.468 120.200 0.174 0.000 2.268 328 E HA -0.137 4.213 4.350 -0.001 0.000 0.195 328 E C 1.917 178.721 176.600 0.341 0.000 0.995 328 E CA 1.328 57.956 56.400 0.379 0.000 0.836 328 E CB -0.265 29.796 29.700 0.601 0.000 0.763 328 E HN 0.532 nan 8.360 nan 0.000 0.491 329 A N 1.488 124.417 122.820 0.182 0.000 2.123 329 A HA -0.007 4.312 4.320 -0.001 0.000 0.214 329 A C 1.331 178.969 177.584 0.090 0.000 1.152 329 A CA 0.123 52.247 52.037 0.144 0.000 0.728 329 A CB -0.197 18.859 19.000 0.094 0.000 0.814 329 A HN 0.139 nan 8.150 nan 0.000 0.464 330 K N 1.618 122.029 120.400 0.019 0.000 2.350 330 K HA 0.103 4.422 4.320 -0.001 0.000 0.279 330 K C -0.513 176.056 176.600 -0.051 0.000 1.027 330 K CA -0.221 56.042 56.287 -0.041 0.000 0.969 330 K CB 0.286 32.723 32.500 -0.105 0.000 0.954 330 K HN 0.396 nan 8.250 nan 0.000 0.474 331 E N 3.757 123.942 120.200 -0.025 0.000 2.415 331 E HA -0.057 4.293 4.350 -0.001 0.000 0.263 331 E C -0.283 176.253 176.600 -0.106 0.000 0.995 331 E CA 0.615 57.008 56.400 -0.012 0.000 0.915 331 E CB 0.589 30.292 29.700 0.004 0.000 0.951 331 E HN 0.533 nan 8.360 nan 0.000 0.449 332 R N 0.154 120.576 120.500 -0.129 0.000 2.734 332 R HA 0.385 4.724 4.340 -0.001 0.000 0.271 332 R C -0.629 175.610 176.300 -0.102 0.000 1.021 332 R CA -0.924 55.029 56.100 -0.245 0.000 0.893 332 R CB 0.720 30.675 30.300 -0.574 0.000 1.244 332 R HN 0.431 nan 8.270 nan 0.000 0.464 333 T N -0.670 113.835 114.554 -0.082 0.000 2.828 333 T HA 0.120 4.469 4.350 -0.001 0.000 0.290 333 T C 1.151 175.940 174.700 0.148 0.000 1.019 333 T CA -0.795 61.327 62.100 0.035 0.000 1.031 333 T CB 0.755 69.624 68.868 0.003 0.000 1.001 333 T HN 0.488 nan 8.240 nan 0.000 0.531 334 L N 0.655 122.003 121.223 0.207 0.000 2.043 334 L HA -0.047 4.293 4.340 -0.001 0.000 0.212 334 L C 2.710 179.670 176.870 0.150 0.000 1.075 334 L CA 2.110 57.104 54.840 0.256 0.000 0.752 334 L CB -1.205 40.944 42.059 0.150 0.000 0.891 334 L HN 1.002 nan 8.230 nan 0.000 0.432 335 E N -0.703 119.528 120.200 0.051 0.000 2.085 335 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 335 E C 2.003 178.589 176.600 -0.024 0.000 0.994 335 E CA 1.580 57.974 56.400 -0.009 0.000 0.801 335 E CB -0.086 29.600 29.700 -0.023 0.000 0.743 335 E HN 0.627 nan 8.360 nan 0.000 0.453 336 E N -0.399 119.770 120.200 -0.053 0.000 2.085 336 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 336 E C 1.777 178.304 176.600 -0.121 0.000 0.994 336 E CA 1.338 57.658 56.400 -0.132 0.000 0.801 336 E CB -0.247 29.310 29.700 -0.239 0.000 0.743 336 E HN 0.450 nan 8.360 nan 0.000 0.453 337 W N 1.432 122.710 121.300 -0.037 0.000 2.335 337 W HA -0.194 4.466 4.660 -0.001 0.000 0.311 337 W C 2.362 178.876 176.519 -0.007 0.000 1.213 337 W CA 0.961 58.306 57.345 0.000 0.000 1.274 337 W CB -0.009 29.501 29.460 0.083 0.000 1.148 337 W HN -0.016 nan 8.180 nan 0.000 0.498 338 K N 0.195 120.636 120.400 0.067 0.000 2.032 338 K HA -0.212 4.108 4.320 -0.001 0.000 0.209 338 K C 1.694 178.352 176.600 0.097 0.000 1.048 338 K CA 1.879 58.038 56.287 -0.214 0.000 0.927 338 K CB -0.448 31.814 32.500 -0.397 0.000 0.712 338 K HN 0.252 nan 8.250 nan 0.000 0.441 339 E N 0.780 121.010 120.200 0.049 0.000 2.077 339 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 339 E C 2.042 178.711 176.600 0.116 0.000 0.989 339 E CA 0.974 57.416 56.400 0.071 0.000 0.800 339 E CB -0.122 29.584 29.700 0.009 0.000 0.746 339 E HN 0.121 nan 8.360 nan 0.000 0.452 340 L N 0.979 122.251 121.223 0.082 0.000 2.017 340 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 340 L C 2.182 179.212 176.870 0.268 0.000 1.073 340 L CA 2.026 56.914 54.840 0.080 0.000 0.745 340 L CB -0.795 41.196 42.059 -0.115 0.000 0.894 340 L HN 0.008 nan 8.230 nan 0.000 0.432 341 T N -1.374 113.438 114.554 0.430 0.000 2.777 341 T HA -0.209 4.140 4.350 -0.001 0.000 0.266 341 T C 1.674 176.643 174.700 0.449 0.000 1.040 341 T CA 1.636 64.107 62.100 0.619 0.000 1.141 341 T CB -0.575 68.802 68.868 0.848 0.000 0.868 341 T HN 0.436 nan 8.240 nan 0.000 0.444 342 Y N 2.112 122.475 120.300 0.106 0.000 2.128 342 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 342 Y C 2.707 178.512 175.900 -0.159 0.000 1.154 342 Y CA 1.713 59.560 58.100 -0.422 0.000 1.149 342 Y CB -0.628 37.492 38.460 -0.566 0.000 0.976 342 Y HN 0.107 nan 8.280 nan 0.000 0.505 343 Q N 0.333 120.125 119.800 -0.013 0.000 2.084 343 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 343 Q C 2.053 178.057 176.000 0.007 0.000 0.978 343 Q CA 2.063 57.836 55.803 -0.050 0.000 0.844 343 Q CB -0.276 28.480 28.738 0.031 0.000 0.898 343 Q HN 0.392 nan 8.270 nan 0.000 0.426 344 E N -0.620 119.659 120.200 0.133 0.000 2.077 344 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 344 E C 2.061 178.746 176.600 0.141 0.000 0.989 344 E CA 1.263 57.771 56.400 0.180 0.000 0.800 344 E CB -0.305 29.566 29.700 0.284 0.000 0.746 344 E HN 0.277 nan 8.360 nan 0.000 0.452 345 V N 1.504 121.479 119.914 0.101 0.000 2.261 345 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 345 V C 2.557 178.665 176.094 0.024 0.000 1.047 345 V CA 1.452 63.801 62.300 0.081 0.000 1.015 345 V CB -0.515 31.358 31.823 0.083 0.000 0.642 345 V HN 0.221 nan 8.190 nan 0.000 0.446 346 L N 0.847 121.972 121.223 -0.162 0.000 2.191 346 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 346 L C 2.533 179.384 176.870 -0.032 0.000 1.103 346 L CA 1.647 56.389 54.840 -0.164 0.000 0.769 346 L CB -0.595 41.250 42.059 -0.357 0.000 0.908 346 L HN 0.566 nan 8.230 nan 0.000 0.438 347 S N -0.982 114.724 115.700 0.010 0.000 2.489 347 S HA -0.063 4.407 4.470 -0.001 0.000 0.228 347 S C 0.796 175.426 174.600 0.051 0.000 0.995 347 S CA -0.266 57.949 58.200 0.024 0.000 0.934 347 S CB -0.377 62.842 63.200 0.031 0.000 0.771 347 S HN 0.196 nan 8.310 nan 0.000 0.522 348 F N 0.000 119.958 119.950 0.013 0.000 2.286 348 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 348 F CA 0.000 58.019 58.000 0.031 0.000 1.383 348 F CB 0.000 39.030 39.000 0.050 0.000 1.145 348 F HN 0.000 nan 8.300 nan 0.000 0.574