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 2nr0_1_B DATA FIRST_RESID 7 DATA SEQUENCE PPVYKIALGI EYDGSKYYGW QRQNEVRSVQ EKLEKALSQV ANEPITVFCA DATA SEQUENCE GRTDAGVHGT GQVVHFETTA LRKDAAWTLG VNANLPGDIA VRWVKTVPDD DATA SEQUENCE FHARFSATAR RYRYIIYNHR LRPAVLSKGV THFYEPLDAE RMHRAAQCLL DATA SEQUENCE GENDFTSFRA VQCQSRTPWR NVMHINVTRH GPYVVVDIKA NAFVHHMVRN DATA SEQUENCE IVGSLMEVGA HNQPESWIAE LLAAKDRTLA AATAKAEGLY LVAVDYPDRY DATA SEQUENCE DLPKPPMGPL FLAD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.236 177.300 -0.107 0.000 1.155 7 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 7 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 8 P HA 0.291 nan 4.420 nan 0.000 0.268 8 P C -0.332 176.649 177.300 -0.533 0.000 1.205 8 P CA -0.172 62.758 63.100 -0.283 0.000 0.771 8 P CB 0.995 32.549 31.700 -0.244 0.000 0.858 9 V N 0.887 120.502 119.914 -0.498 0.000 2.732 9 V HA 0.594 4.720 4.120 0.010 0.000 0.310 9 V C -1.019 174.720 176.094 -0.593 0.000 1.053 9 V CA -0.861 61.145 62.300 -0.490 0.000 0.957 9 V CB 1.188 32.883 31.823 -0.213 0.000 1.018 9 V HN 0.411 nan 8.190 nan 0.000 0.452 10 Y N 1.272 121.541 120.300 -0.052 0.000 2.462 10 Y HA 0.690 5.246 4.550 0.011 0.000 0.346 10 Y C 0.058 175.839 175.900 -0.199 0.000 0.976 10 Y CA -1.088 56.956 58.100 -0.093 0.000 1.044 10 Y CB 2.120 40.545 38.460 -0.058 0.000 1.230 10 Y HN 0.747 nan 8.280 nan 0.000 0.455 11 K N 5.344 125.715 120.400 -0.048 0.000 2.483 11 K HA 0.599 4.925 4.320 0.010 0.000 0.256 11 K C -1.381 175.058 176.600 -0.268 0.000 0.961 11 K CA -0.554 55.620 56.287 -0.189 0.000 0.873 11 K CB 0.625 33.077 32.500 -0.080 0.000 1.107 11 K HN 0.731 nan 8.250 nan 0.000 0.432 12 I N 0.468 120.718 120.570 -0.534 0.000 2.740 12 I HA 0.712 4.888 4.170 0.010 0.000 0.303 12 I C -0.833 175.070 176.117 -0.356 0.000 1.044 12 I CA -0.982 60.032 61.300 -0.477 0.000 1.064 12 I CB 1.361 38.988 38.000 -0.622 0.000 1.249 12 I HN 0.596 nan 8.210 nan 0.000 0.433 13 A N 5.811 128.545 122.820 -0.144 0.000 2.325 13 A HA 0.881 5.206 4.320 0.010 0.000 0.333 13 A C -0.764 176.894 177.584 0.123 0.000 1.155 13 A CA -0.675 51.396 52.037 0.057 0.000 0.814 13 A CB 1.289 20.294 19.000 0.008 0.000 1.206 13 A HN 0.780 nan 8.150 nan 0.000 0.482 14 L N 0.999 122.207 121.223 -0.025 0.000 2.401 14 L HA 0.610 4.956 4.340 0.010 0.000 0.266 14 L C 0.448 176.776 176.870 -0.903 0.000 0.991 14 L CA -0.818 53.797 54.840 -0.375 0.000 0.818 14 L CB 2.550 44.543 42.059 -0.111 0.000 1.321 14 L HN 0.843 nan 8.230 nan 0.000 0.413 15 G N 3.728 111.518 108.800 -1.685 0.000 2.696 15 G HA2 0.456 4.422 3.960 0.010 0.000 0.329 15 G HA3 0.456 4.422 3.960 0.010 0.000 0.329 15 G C -0.265 174.296 174.900 -0.564 0.000 0.973 15 G CA -0.291 43.963 45.100 -1.410 0.000 1.257 15 G HN 0.214 nan 8.290 nan 0.000 0.456 16 I N 1.606 122.040 120.570 -0.226 0.000 2.395 16 I HA 0.288 4.463 4.170 0.010 0.000 0.289 16 I C 0.312 176.480 176.117 0.086 0.000 1.023 16 I CA -0.551 60.758 61.300 0.016 0.000 1.350 16 I CB 1.381 39.520 38.000 0.232 0.000 1.409 16 I HN 0.560 nan 8.210 nan 0.000 0.507 17 E N 7.851 128.117 120.200 0.111 0.000 2.218 17 E HA 0.512 4.868 4.350 0.010 0.000 0.263 17 E C -1.785 174.914 176.600 0.166 0.000 0.879 17 E CA -0.463 55.961 56.400 0.040 0.000 0.762 17 E CB 1.522 31.227 29.700 0.008 0.000 1.166 17 E HN 0.493 nan 8.360 nan 0.000 0.415 18 Y N 0.928 121.285 120.300 0.095 0.000 2.805 18 Y HA 0.651 5.208 4.550 0.010 0.000 0.323 18 Y C -1.015 174.943 175.900 0.097 0.000 1.279 18 Y CA -1.431 56.726 58.100 0.096 0.000 1.103 18 Y CB 1.104 39.625 38.460 0.102 0.000 1.324 18 Y HN 0.287 nan 8.280 nan 0.000 0.498 19 D N -0.219 120.405 120.400 0.372 0.000 2.346 19 D HA 0.247 4.892 4.640 0.010 0.000 0.255 19 D C 0.694 177.215 176.300 0.368 0.000 1.276 19 D CA -0.332 53.780 54.000 0.186 0.000 0.941 19 D CB 1.001 41.813 40.800 0.020 0.000 1.199 19 D HN 0.974 nan 8.370 nan 0.000 0.537 20 G N 1.824 110.920 108.800 0.494 0.000 2.615 20 G HA2 -0.219 3.747 3.960 0.010 0.000 0.213 20 G HA3 -0.219 3.747 3.960 0.010 0.000 0.213 20 G C 1.397 176.454 174.900 0.262 0.000 1.135 20 G CA 0.816 46.191 45.100 0.459 0.000 0.772 20 G HN 0.482 nan 8.290 nan 0.000 0.542 21 S N 0.547 116.348 115.700 0.168 0.000 2.380 21 S HA -0.191 4.285 4.470 0.010 0.000 0.229 21 S C 2.225 176.788 174.600 -0.062 0.000 1.050 21 S CA 2.436 60.660 58.200 0.040 0.000 1.100 21 S CB -0.225 62.950 63.200 -0.042 0.000 0.984 21 S HN 0.635 nan 8.310 nan 0.000 0.434 22 K N -0.118 120.175 120.400 -0.180 0.000 2.811 22 K HA 0.440 4.766 4.320 0.010 0.000 0.217 22 K C -0.628 175.613 176.600 -0.598 0.000 1.115 22 K CA -0.343 55.718 56.287 -0.377 0.000 1.179 22 K CB -0.436 31.808 32.500 -0.425 0.000 0.994 22 K HN 0.578 nan 8.250 nan 0.000 0.464 23 Y N -1.819 118.427 120.300 -0.090 0.000 2.605 23 Y HA 0.413 4.970 4.550 0.011 0.000 0.343 23 Y C 0.142 175.930 175.900 -0.187 0.000 1.036 23 Y CA -1.784 56.290 58.100 -0.042 0.000 1.065 23 Y CB 1.856 40.325 38.460 0.015 0.000 1.288 23 Y HN 0.168 nan 8.280 nan 0.000 0.481 24 Y N 1.074 121.491 120.300 0.194 0.000 2.801 24 Y HA 0.451 5.007 4.550 0.010 0.000 0.340 24 Y C 0.997 176.958 175.900 0.102 0.000 1.088 24 Y CA 0.208 58.375 58.100 0.111 0.000 1.444 24 Y CB 0.001 38.503 38.460 0.070 0.000 1.251 24 Y HN 0.797 nan 8.280 nan 0.000 0.522 25 G N -0.432 108.484 108.800 0.193 0.000 2.655 25 G HA2 -0.263 3.703 3.960 0.010 0.000 0.680 25 G HA3 -0.263 3.703 3.960 0.010 0.000 0.680 25 G C 0.258 175.231 174.900 0.121 0.000 1.302 25 G CA -0.295 44.913 45.100 0.179 0.000 0.872 25 G HN 0.437 nan 8.290 nan 0.000 0.540 26 W N 0.650 121.941 121.300 -0.016 0.000 2.407 26 W HA 0.066 4.729 4.660 0.004 0.000 0.305 26 W C 1.320 177.800 176.519 -0.067 0.000 1.196 26 W CA 1.620 58.899 57.345 -0.111 0.000 1.311 26 W CB -0.032 29.400 29.460 -0.047 0.000 1.135 26 W HN 0.734 nan 8.180 nan 0.000 0.514 27 Q N 2.267 122.141 119.800 0.123 0.000 2.436 27 Q HA -0.135 4.211 4.340 0.010 0.000 0.326 27 Q C 0.301 176.253 176.000 -0.080 0.000 1.079 27 Q CA 0.683 56.520 55.803 0.056 0.000 1.049 27 Q CB 0.191 29.001 28.738 0.120 0.000 1.047 27 Q HN -0.145 nan 8.270 nan 0.000 0.386 28 R N 3.039 123.463 120.500 -0.126 0.000 2.538 28 R HA 0.015 4.361 4.340 0.010 0.000 0.282 28 R C -0.675 175.583 176.300 -0.071 0.000 1.009 28 R CA 0.501 56.517 56.100 -0.139 0.000 1.063 28 R CB 0.465 30.696 30.300 -0.114 0.000 0.945 28 R HN 0.730 nan 8.270 nan 0.000 0.414 29 Q N 0.987 120.741 119.800 -0.077 0.000 2.683 29 Q HA 0.454 4.800 4.340 0.010 0.000 0.302 29 Q C -0.740 175.218 176.000 -0.070 0.000 1.042 29 Q CA -0.383 55.385 55.803 -0.059 0.000 0.773 29 Q CB 1.558 30.260 28.738 -0.060 0.000 1.508 29 Q HN 0.782 nan 8.270 nan 0.000 0.459 30 N N 0.798 119.458 118.700 -0.067 0.000 2.372 30 N HA 0.442 5.187 4.740 0.010 0.000 0.285 30 N C -0.428 175.031 175.510 -0.085 0.000 1.008 30 N CA 0.005 53.016 53.050 -0.065 0.000 0.880 30 N CB 1.054 39.514 38.487 -0.046 0.000 1.239 30 N HN 0.652 nan 8.380 nan 0.000 0.484 31 E N -1.594 118.555 120.200 -0.085 0.000 3.927 31 E HA -0.149 4.207 4.350 0.010 0.000 0.330 31 E C -0.564 175.943 176.600 -0.155 0.000 0.751 31 E CA 1.218 57.559 56.400 -0.097 0.000 1.254 31 E CB -1.870 27.779 29.700 -0.084 0.000 1.643 31 E HN 0.739 nan 8.360 nan 0.000 0.430 32 V N -0.924 118.877 119.914 -0.189 0.000 3.167 32 V HA 0.566 4.692 4.120 0.010 0.000 0.310 32 V C 0.288 176.285 176.094 -0.162 0.000 1.207 32 V CA -1.108 60.995 62.300 -0.329 0.000 1.059 32 V CB 1.873 33.354 31.823 -0.571 0.000 1.079 32 V HN -0.003 nan 8.190 nan 0.000 0.446 33 R N 1.262 121.725 120.500 -0.062 0.000 2.349 33 R HA 0.709 5.055 4.340 0.010 0.000 0.299 33 R C -0.369 176.092 176.300 0.267 0.000 1.027 33 R CA -0.071 56.151 56.100 0.203 0.000 0.958 33 R CB 1.506 32.042 30.300 0.393 0.000 1.047 33 R HN 0.952 nan 8.270 nan 0.000 0.468 34 S N 0.938 116.672 115.700 0.057 0.000 2.572 34 S HA 0.136 4.612 4.470 0.010 0.000 0.274 34 S C 0.804 175.117 174.600 -0.479 0.000 1.150 34 S CA -0.955 57.158 58.200 -0.144 0.000 0.944 34 S CB 1.685 64.783 63.200 -0.170 0.000 1.071 34 S HN 0.243 nan 8.310 nan 0.000 0.479 35 V N 3.686 123.122 119.914 -0.798 0.000 2.233 35 V HA -0.302 3.824 4.120 0.010 0.000 0.252 35 V C 2.866 178.376 176.094 -0.973 0.000 1.063 35 V CA 2.702 64.374 62.300 -1.048 0.000 1.032 35 V CB -1.336 29.731 31.823 -1.260 0.000 0.645 35 V HN 1.043 nan 8.190 nan 0.000 0.446 36 Q N -0.393 118.638 119.800 -1.281 0.000 1.943 36 Q HA -0.349 3.997 4.340 0.010 0.000 0.213 36 Q C 2.473 178.156 176.000 -0.528 0.000 1.017 36 Q CA 2.593 57.801 55.803 -0.992 0.000 0.874 36 Q CB -0.439 27.794 28.738 -0.843 0.000 0.960 36 Q HN 0.674 nan 8.270 nan 0.000 0.417 37 E N 0.235 120.195 120.200 -0.399 0.000 2.132 37 E HA -0.286 4.070 4.350 0.010 0.000 0.218 37 E C 1.812 178.273 176.600 -0.231 0.000 1.058 37 E CA 1.905 58.157 56.400 -0.247 0.000 0.882 37 E CB -0.089 29.500 29.700 -0.184 0.000 0.774 37 E HN 0.230 nan 8.360 nan 0.000 0.467 38 K N 0.402 120.642 120.400 -0.267 0.000 1.973 38 K HA -0.164 4.161 4.320 0.010 0.000 0.212 38 K C 2.353 178.825 176.600 -0.214 0.000 1.047 38 K CA 0.943 57.107 56.287 -0.205 0.000 0.937 38 K CB -1.239 31.134 32.500 -0.211 0.000 0.721 38 K HN 0.210 nan 8.250 nan 0.000 0.440 39 L N 2.314 123.361 121.223 -0.292 0.000 2.034 39 L HA -0.271 4.075 4.340 0.010 0.000 0.217 39 L C 2.046 178.777 176.870 -0.231 0.000 1.077 39 L CA 1.928 56.620 54.840 -0.247 0.000 0.769 39 L CB -0.636 41.253 42.059 -0.284 0.000 0.890 39 L HN 0.282 nan 8.230 nan 0.000 0.435 40 E N -0.952 119.101 120.200 -0.244 0.000 2.006 40 E HA -0.242 4.114 4.350 0.010 0.000 0.192 40 E C 2.174 178.681 176.600 -0.154 0.000 0.993 40 E CA 1.044 57.315 56.400 -0.215 0.000 0.808 40 E CB -0.280 29.312 29.700 -0.180 0.000 0.764 40 E HN 0.288 nan 8.360 nan 0.000 0.449 41 K N 0.569 120.891 120.400 -0.130 0.000 2.117 41 K HA -0.273 4.052 4.320 0.010 0.000 0.215 41 K C 1.887 178.447 176.600 -0.068 0.000 1.053 41 K CA 1.915 58.150 56.287 -0.087 0.000 0.935 41 K CB -0.281 32.170 32.500 -0.082 0.000 0.719 41 K HN 0.162 nan 8.250 nan 0.000 0.460 42 A N 0.275 123.049 122.820 -0.077 0.000 1.943 42 A HA 0.045 4.371 4.320 0.010 0.000 0.213 42 A C 2.356 179.923 177.584 -0.029 0.000 1.181 42 A CA 0.434 52.444 52.037 -0.045 0.000 0.653 42 A CB -0.342 18.634 19.000 -0.039 0.000 0.833 42 A HN 0.278 nan 8.150 nan 0.000 0.451 43 L N 0.796 121.964 121.223 -0.092 0.000 2.081 43 L HA -0.251 4.095 4.340 0.010 0.000 0.212 43 L C 3.052 179.937 176.870 0.026 0.000 1.080 43 L CA 1.845 56.625 54.840 -0.100 0.000 0.754 43 L CB -0.240 41.542 42.059 -0.461 0.000 0.893 43 L HN 0.651 nan 8.230 nan 0.000 0.433 44 S N -1.726 113.956 115.700 -0.029 0.000 2.345 44 S HA -0.202 4.273 4.470 0.010 0.000 0.219 44 S C 1.866 176.501 174.600 0.058 0.000 1.031 44 S CA 0.408 58.625 58.200 0.029 0.000 0.984 44 S CB -0.447 62.745 63.200 -0.013 0.000 0.874 44 S HN 0.345 nan 8.310 nan 0.000 0.451 45 Q N 1.010 120.823 119.800 0.023 0.000 2.182 45 Q HA -0.134 4.212 4.340 0.010 0.000 0.213 45 Q C 2.409 178.424 176.000 0.025 0.000 1.000 45 Q CA 1.663 57.476 55.803 0.016 0.000 0.889 45 Q CB -1.114 27.624 28.738 0.001 0.000 0.932 45 Q HN 0.556 nan 8.270 nan 0.000 0.415 46 V N 0.460 120.403 119.914 0.049 0.000 2.239 46 V HA -0.184 3.942 4.120 0.010 0.000 0.242 46 V C 2.236 178.342 176.094 0.021 0.000 1.038 46 V CA 1.746 64.045 62.300 -0.003 0.000 1.002 46 V CB -1.017 30.779 31.823 -0.045 0.000 0.641 46 V HN 0.378 nan 8.190 nan 0.000 0.449 47 A N -0.141 122.808 122.820 0.214 0.000 2.178 47 A HA -0.173 4.153 4.320 0.010 0.000 0.218 47 A C 1.255 178.928 177.584 0.148 0.000 1.157 47 A CA 1.252 53.460 52.037 0.285 0.000 0.689 47 A CB -0.833 18.499 19.000 0.552 0.000 0.787 47 A HN 0.819 nan 8.150 nan 0.000 0.465 48 N N -0.540 118.218 118.700 0.096 0.000 2.727 48 N HA -0.186 4.560 4.740 0.010 0.000 0.251 48 N C -0.578 174.970 175.510 0.064 0.000 1.040 48 N CA 1.362 54.447 53.050 0.058 0.000 0.712 48 N CB -1.496 37.013 38.487 0.037 0.000 0.912 48 N HN 0.903 nan 8.380 nan 0.000 0.545 49 E N -1.895 118.348 120.200 0.071 0.000 2.883 49 E HA 0.271 4.627 4.350 0.010 0.000 0.355 49 E C -2.996 173.635 176.600 0.050 0.000 0.939 49 E CA -1.616 54.819 56.400 0.059 0.000 0.783 49 E CB 0.407 30.151 29.700 0.074 0.000 1.361 49 E HN -0.042 nan 8.360 nan 0.000 0.413 50 P HA -0.145 nan 4.420 nan 0.000 0.240 50 P C -0.487 176.817 177.300 0.006 0.000 1.079 50 P CA 0.700 63.805 63.100 0.008 0.000 0.839 50 P CB -0.047 31.656 31.700 0.005 0.000 0.750 51 I N 3.065 123.627 120.570 -0.013 0.000 2.488 51 I HA 0.277 4.453 4.170 0.010 0.000 0.299 51 I C 0.818 176.887 176.117 -0.081 0.000 0.984 51 I CA 0.151 61.429 61.300 -0.036 0.000 1.250 51 I CB 1.503 39.450 38.000 -0.090 0.000 1.389 51 I HN 0.132 nan 8.210 nan 0.000 0.488 52 T N 4.864 119.366 114.554 -0.086 0.000 2.879 52 T HA 0.509 4.865 4.350 0.010 0.000 0.290 52 T C -0.243 174.363 174.700 -0.156 0.000 0.993 52 T CA -0.526 61.529 62.100 -0.075 0.000 0.975 52 T CB 2.070 70.944 68.868 0.011 0.000 0.981 52 T HN 0.453 nan 8.240 nan 0.000 0.439 53 V N 0.592 120.452 119.914 -0.091 0.000 2.975 53 V HA 0.780 4.906 4.120 0.010 0.000 0.318 53 V C -0.978 175.262 176.094 0.244 0.000 1.077 53 V CA -1.059 61.186 62.300 -0.092 0.000 1.000 53 V CB 1.413 33.204 31.823 -0.053 0.000 1.066 53 V HN 0.862 nan 8.190 nan 0.000 0.452 54 F N 1.506 121.355 119.950 -0.168 0.000 2.467 54 F HA 0.533 5.069 4.527 0.015 0.000 0.336 54 F C 0.704 176.517 175.800 0.022 0.000 1.123 54 F CA -0.871 57.033 58.000 -0.161 0.000 0.964 54 F CB 1.716 40.365 39.000 -0.586 0.000 1.136 54 F HN 0.906 nan 8.300 nan 0.000 0.447 55 C N 2.365 121.858 119.300 0.321 0.000 2.711 55 C HA 0.630 5.096 4.460 0.010 0.000 0.306 55 C C 1.283 176.351 174.990 0.129 0.000 1.479 55 C CA 0.372 59.453 59.018 0.105 0.000 2.271 55 C CB 0.635 28.337 27.740 -0.063 0.000 2.155 55 C HN 0.985 nan 8.230 nan 0.000 0.674 56 A N -0.029 122.793 122.820 0.004 0.000 2.653 56 A HA 0.582 4.908 4.320 0.010 0.000 0.248 56 A C 0.502 178.107 177.584 0.035 0.000 1.211 56 A CA 0.691 52.806 52.037 0.130 0.000 0.991 56 A CB 0.119 19.264 19.000 0.241 0.000 1.252 56 A HN 1.823 nan 8.150 nan 0.000 0.593 57 G N 0.596 109.350 108.800 -0.077 0.000 3.332 57 G HA2 0.367 4.333 3.960 0.010 0.000 0.300 57 G HA3 0.367 4.333 3.960 0.010 0.000 0.300 57 G C -0.650 174.201 174.900 -0.082 0.000 2.973 57 G CA -0.815 44.264 45.100 -0.034 0.000 0.684 57 G HN 0.227 nan 8.290 nan 0.000 0.317 58 R N 1.898 122.387 120.500 -0.019 0.000 2.638 58 R HA 0.095 4.441 4.340 0.010 0.000 0.351 58 R C 0.671 177.032 176.300 0.102 0.000 0.871 58 R CA 0.734 56.863 56.100 0.049 0.000 1.091 58 R CB -0.129 30.243 30.300 0.120 0.000 0.900 58 R HN 0.523 nan 8.270 nan 0.000 0.405 59 T N -0.022 114.634 114.554 0.169 0.000 2.806 59 T HA 0.180 4.535 4.350 0.010 0.000 0.290 59 T C 0.128 174.957 174.700 0.215 0.000 0.966 59 T CA -1.179 61.051 62.100 0.218 0.000 1.060 59 T CB 1.330 70.396 68.868 0.330 0.000 0.927 59 T HN 0.301 nan 8.240 nan 0.000 0.485 60 D N 1.819 122.292 120.400 0.122 0.000 2.349 60 D HA 0.414 5.060 4.640 0.010 0.000 0.239 60 D C 0.542 176.914 176.300 0.121 0.000 1.315 60 D CA 0.038 54.100 54.000 0.105 0.000 0.937 60 D CB 0.142 40.972 40.800 0.050 0.000 1.133 60 D HN 0.945 nan 8.370 nan 0.000 0.489 61 A N -0.243 122.638 122.820 0.103 0.000 2.454 61 A HA 0.501 4.827 4.320 0.010 0.000 0.260 61 A C 1.146 178.752 177.584 0.037 0.000 1.106 61 A CA 0.239 52.326 52.037 0.084 0.000 0.780 61 A CB -0.449 18.593 19.000 0.071 0.000 1.044 61 A HN 0.889 nan 8.150 nan 0.000 0.498 62 G N 1.227 110.061 108.800 0.056 0.000 2.198 62 G HA2 -0.086 3.880 3.960 0.010 0.000 0.257 62 G HA3 -0.086 3.880 3.960 0.010 0.000 0.257 62 G C -0.109 174.763 174.900 -0.047 0.000 1.042 62 G CA 0.151 45.275 45.100 0.039 0.000 0.791 62 G HN 1.481 nan 8.290 nan 0.000 0.502 63 V N 1.658 121.586 119.914 0.022 0.000 2.326 63 V HA 0.366 4.492 4.120 0.010 0.000 0.281 63 V C 0.782 176.865 176.094 -0.018 0.000 1.015 63 V CA -1.113 61.119 62.300 -0.113 0.000 0.823 63 V CB 0.457 32.280 31.823 -0.000 0.000 1.009 63 V HN 0.516 nan 8.190 nan 0.000 0.436 64 H N 2.263 121.192 119.070 -0.235 0.000 2.836 64 H HA 0.538 5.100 4.556 0.010 0.000 0.368 64 H C 0.720 175.811 175.328 -0.395 0.000 1.164 64 H CA 0.205 56.022 56.048 -0.384 0.000 1.425 64 H CB 0.867 30.080 29.762 -0.915 0.000 1.414 64 H HN 0.784 nan 8.280 nan 0.000 0.614 65 G N -0.758 107.700 108.800 -0.571 0.000 2.667 65 G HA2 0.429 4.395 3.960 0.010 0.000 0.298 65 G HA3 0.429 4.395 3.960 0.010 0.000 0.298 65 G C 0.271 174.919 174.900 -0.420 0.000 1.377 65 G CA -0.224 44.485 45.100 -0.653 0.000 0.964 65 G HN 0.734 nan 8.290 nan 0.000 0.493 66 T N -2.567 111.880 114.554 -0.179 0.000 3.073 66 T HA 0.229 4.585 4.350 0.010 0.000 0.264 66 T C 1.386 176.069 174.700 -0.028 0.000 0.893 66 T CA 1.071 63.130 62.100 -0.068 0.000 0.863 66 T CB 0.689 69.564 68.868 0.011 0.000 1.247 66 T HN 1.155 nan 8.240 nan 0.000 0.546 67 G N 1.246 110.023 108.800 -0.039 0.000 3.774 67 G HA2 0.387 4.353 3.960 0.010 0.000 0.287 67 G HA3 0.387 4.353 3.960 0.010 0.000 0.287 67 G C 0.051 174.965 174.900 0.023 0.000 1.030 67 G CA -0.373 44.747 45.100 0.033 0.000 0.824 67 G HN 0.439 nan 8.290 nan 0.000 0.518 68 Q N 0.982 120.757 119.800 -0.042 0.000 2.337 68 Q HA 0.406 4.752 4.340 0.010 0.000 0.270 68 Q C -0.520 175.479 176.000 -0.003 0.000 1.002 68 Q CA 0.272 56.045 55.803 -0.049 0.000 0.888 68 Q CB 1.249 29.981 28.738 -0.010 0.000 1.222 68 Q HN 0.021 nan 8.270 nan 0.000 0.400 69 V N 5.309 125.253 119.914 0.051 0.000 2.656 69 V HA 0.733 4.859 4.120 0.010 0.000 0.307 69 V C -0.678 175.504 176.094 0.146 0.000 1.051 69 V CA -0.580 61.808 62.300 0.146 0.000 0.893 69 V CB 1.718 33.783 31.823 0.403 0.000 0.999 69 V HN 0.709 nan 8.190 nan 0.000 0.426 70 V N 1.390 121.396 119.914 0.153 0.000 3.049 70 V HA 0.774 4.900 4.120 0.010 0.000 0.309 70 V C -1.080 175.189 176.094 0.292 0.000 1.148 70 V CA -0.556 61.875 62.300 0.218 0.000 0.990 70 V CB 2.192 34.133 31.823 0.197 0.000 1.039 70 V HN 1.107 nan 8.190 nan 0.000 0.430 71 H N 2.402 121.598 119.070 0.209 0.000 2.768 71 H HA 0.842 5.402 4.556 0.007 0.000 0.371 71 H C -1.929 173.416 175.328 0.028 0.000 1.151 71 H CA -0.945 55.178 56.048 0.126 0.000 1.165 71 H CB 2.265 32.107 29.762 0.134 0.000 1.722 71 H HN 0.963 nan 8.280 nan 0.000 0.543 72 F N -0.599 119.161 119.950 -0.315 0.000 2.613 72 F HA 0.602 5.133 4.527 0.006 0.000 0.310 72 F C -0.819 174.802 175.800 -0.299 0.000 1.085 72 F CA -1.226 56.482 58.000 -0.487 0.000 0.945 72 F CB 1.419 40.175 39.000 -0.407 0.000 1.298 72 F HN 0.504 nan 8.300 nan 0.000 0.455 73 E N 0.269 120.312 120.200 -0.262 0.000 2.250 73 E HA 0.635 4.991 4.350 0.010 0.000 0.269 73 E C -0.977 175.565 176.600 -0.096 0.000 1.018 73 E CA -0.947 55.325 56.400 -0.213 0.000 0.873 73 E CB 1.996 31.614 29.700 -0.137 0.000 1.134 73 E HN 0.794 nan 8.360 nan 0.000 0.403 74 T N -0.751 113.768 114.554 -0.059 0.000 3.128 74 T HA 0.063 4.418 4.350 0.010 0.000 0.363 74 T C 0.487 175.250 174.700 0.104 0.000 1.610 74 T CA -0.093 62.051 62.100 0.074 0.000 1.126 74 T CB 1.112 70.100 68.868 0.200 0.000 1.416 74 T HN 0.597 nan 8.240 nan 0.000 0.480 75 T N 1.354 115.961 114.554 0.089 0.000 2.978 75 T HA 0.366 4.721 4.350 0.010 0.000 0.262 75 T C 1.278 176.141 174.700 0.271 0.000 1.063 75 T CA 0.792 62.911 62.100 0.031 0.000 1.140 75 T CB -0.431 68.442 68.868 0.007 0.000 0.886 75 T HN 1.139 nan 8.240 nan 0.000 0.470 76 A N 1.986 124.985 122.820 0.297 0.000 2.563 76 A HA 0.390 4.715 4.320 0.010 0.000 0.256 76 A C 0.174 177.989 177.584 0.385 0.000 1.056 76 A CA -0.242 51.982 52.037 0.311 0.000 0.775 76 A CB -0.597 18.590 19.000 0.312 0.000 0.973 76 A HN 0.612 nan 8.150 nan 0.000 0.516 77 L N 5.526 126.903 121.223 0.256 0.000 2.352 77 L HA 0.306 4.652 4.340 0.010 0.000 0.272 77 L C 0.300 177.161 176.870 -0.015 0.000 1.109 77 L CA 0.022 54.910 54.840 0.080 0.000 0.952 77 L CB -0.042 42.058 42.059 0.068 0.000 1.314 77 L HN 0.653 nan 8.230 nan 0.000 0.427 78 R N 2.841 123.311 120.500 -0.050 0.000 2.457 78 R HA 0.465 4.811 4.340 0.010 0.000 0.284 78 R C 1.117 177.280 176.300 -0.228 0.000 1.024 78 R CA 0.205 56.143 56.100 -0.270 0.000 1.025 78 R CB 0.613 30.462 30.300 -0.752 0.000 1.063 78 R HN 0.536 nan 8.270 nan 0.000 0.493 79 K N 1.402 121.677 120.400 -0.208 0.000 2.028 79 K HA -0.219 4.107 4.320 0.010 0.000 0.228 79 K C 0.886 177.422 176.600 -0.108 0.000 0.974 79 K CA 2.353 58.561 56.287 -0.131 0.000 1.078 79 K CB -0.427 32.006 32.500 -0.111 0.000 0.722 79 K HN 0.782 nan 8.250 nan 0.000 0.503 80 D N -4.599 115.737 120.400 -0.105 0.000 2.811 80 D HA 0.300 4.946 4.640 0.010 0.000 0.370 80 D C 0.777 177.074 176.300 -0.005 0.000 1.412 80 D CA 0.660 54.662 54.000 0.003 0.000 0.964 80 D CB -0.201 40.638 40.800 0.066 0.000 1.637 80 D HN 0.464 nan 8.370 nan 0.000 0.377 81 A N -0.032 122.738 122.820 -0.084 0.000 2.044 81 A HA 0.561 4.887 4.320 0.010 0.000 0.213 81 A C 2.176 179.710 177.584 -0.085 0.000 1.169 81 A CA 1.181 53.187 52.037 -0.053 0.000 0.724 81 A CB -0.137 18.828 19.000 -0.059 0.000 0.840 81 A HN 0.224 nan 8.150 nan 0.000 0.463 82 A N -0.297 122.386 122.820 -0.230 0.000 1.841 82 A HA -0.131 4.194 4.320 0.010 0.000 0.214 82 A C 1.992 179.506 177.584 -0.116 0.000 1.195 82 A CA 1.270 53.116 52.037 -0.319 0.000 0.611 82 A CB -1.149 17.425 19.000 -0.710 0.000 0.835 82 A HN 0.742 nan 8.150 nan 0.000 0.443 83 W N 0.648 121.982 121.300 0.057 0.000 2.364 83 W HA -0.162 4.505 4.660 0.013 0.000 0.281 83 W C 2.599 179.152 176.519 0.056 0.000 1.219 83 W CA 1.222 58.617 57.345 0.083 0.000 1.220 83 W CB -0.324 29.211 29.460 0.125 0.000 1.127 83 W HN 0.560 nan 8.180 nan 0.000 0.556 84 T N -2.492 112.205 114.554 0.239 0.000 2.953 84 T HA 0.083 4.439 4.350 0.010 0.000 0.247 84 T C 1.601 176.359 174.700 0.096 0.000 1.029 84 T CA 0.734 62.928 62.100 0.158 0.000 1.144 84 T CB -0.533 68.415 68.868 0.134 0.000 0.870 84 T HN 0.041 nan 8.240 nan 0.000 0.446 85 L N 0.687 121.946 121.223 0.060 0.000 2.416 85 L HA 0.464 4.809 4.340 0.010 0.000 0.188 85 L C 3.125 180.006 176.870 0.019 0.000 1.145 85 L CA 0.676 55.536 54.840 0.033 0.000 0.826 85 L CB -1.135 40.934 42.059 0.015 0.000 1.064 85 L HN 0.379 nan 8.230 nan 0.000 0.490 86 G N 0.565 109.357 108.800 -0.013 0.000 2.663 86 G HA2 -0.307 3.659 3.960 0.010 0.000 0.222 86 G HA3 -0.307 3.659 3.960 0.010 0.000 0.222 86 G C 1.464 176.366 174.900 0.004 0.000 1.146 86 G CA 1.766 46.846 45.100 -0.033 0.000 0.764 86 G HN 0.145 nan 8.290 nan 0.000 0.608 87 V N 1.725 121.670 119.914 0.051 0.000 2.214 87 V HA -0.259 3.867 4.120 0.010 0.000 0.244 87 V C 2.651 178.770 176.094 0.042 0.000 1.045 87 V CA 2.228 64.577 62.300 0.081 0.000 0.993 87 V CB -0.833 31.080 31.823 0.150 0.000 0.633 87 V HN 0.385 nan 8.190 nan 0.000 0.449 88 N N 0.742 119.468 118.700 0.044 0.000 2.144 88 N HA -0.258 4.487 4.740 0.010 0.000 0.195 88 N C 1.758 177.282 175.510 0.022 0.000 1.006 88 N CA 1.895 54.964 53.050 0.031 0.000 0.880 88 N CB -0.835 37.673 38.487 0.036 0.000 1.018 88 N HN 0.566 nan 8.380 nan 0.000 0.443 89 A N 0.822 123.653 122.820 0.018 0.000 1.917 89 A HA -0.166 4.160 4.320 0.010 0.000 0.219 89 A C 1.565 179.153 177.584 0.007 0.000 1.182 89 A CA 1.872 53.915 52.037 0.010 0.000 0.633 89 A CB -0.693 18.308 19.000 0.002 0.000 0.819 89 A HN 0.464 nan 8.150 nan 0.000 0.448 90 N N -0.836 117.867 118.700 0.005 0.000 2.313 90 N HA 0.346 5.091 4.740 0.010 0.000 0.207 90 N C -0.611 174.898 175.510 -0.001 0.000 1.141 90 N CA 0.068 53.118 53.050 0.000 0.000 0.830 90 N CB 0.196 38.680 38.487 -0.005 0.000 1.008 90 N HN 0.419 nan 8.380 nan 0.000 0.481 91 L N 0.607 121.834 121.223 0.007 0.000 2.329 91 L HA 0.532 4.878 4.340 0.010 0.000 0.279 91 L C -2.191 174.697 176.870 0.030 0.000 1.014 91 L CA -2.166 52.679 54.840 0.009 0.000 0.814 91 L CB 1.605 43.669 42.059 0.008 0.000 1.257 91 L HN -0.174 nan 8.230 nan 0.000 0.424 92 P HA 0.055 nan 4.420 nan 0.000 0.268 92 P C 0.927 178.277 177.300 0.083 0.000 1.205 92 P CA -0.120 63.026 63.100 0.076 0.000 0.771 92 P CB 0.950 32.731 31.700 0.135 0.000 0.858 93 G N 2.816 111.655 108.800 0.064 0.000 2.626 93 G HA2 -0.318 3.648 3.960 0.010 0.000 0.224 93 G HA3 -0.318 3.648 3.960 0.010 0.000 0.224 93 G C 0.796 175.746 174.900 0.082 0.000 1.095 93 G CA 1.295 46.431 45.100 0.059 0.000 0.738 93 G HN 0.633 nan 8.290 nan 0.000 0.600 94 D N -0.514 119.964 120.400 0.130 0.000 2.347 94 D HA 0.076 4.722 4.640 0.010 0.000 0.213 94 D C 0.900 177.323 176.300 0.205 0.000 0.985 94 D CA 0.210 54.318 54.000 0.180 0.000 0.879 94 D CB 0.019 40.983 40.800 0.274 0.000 0.919 94 D HN 0.377 nan 8.370 nan 0.000 0.526 95 I N 0.346 121.007 120.570 0.152 0.000 2.478 95 I HA 0.663 4.839 4.170 0.010 0.000 0.287 95 I C -0.729 175.435 176.117 0.079 0.000 1.042 95 I CA -1.094 60.277 61.300 0.119 0.000 1.067 95 I CB 1.984 39.982 38.000 -0.003 0.000 1.233 95 I HN -0.004 nan 8.210 nan 0.000 0.431 96 A N 5.296 128.169 122.820 0.089 0.000 2.569 96 A HA 0.879 5.205 4.320 0.010 0.000 0.290 96 A C -0.929 176.674 177.584 0.033 0.000 1.136 96 A CA -0.587 51.481 52.037 0.052 0.000 0.710 96 A CB 1.740 20.769 19.000 0.048 0.000 1.303 96 A HN 0.341 nan 8.150 nan 0.000 0.413 97 V N 0.522 120.442 119.914 0.009 0.000 2.997 97 V HA 0.439 4.565 4.120 0.010 0.000 0.311 97 V C 1.031 177.092 176.094 -0.055 0.000 1.066 97 V CA -0.306 61.968 62.300 -0.044 0.000 1.039 97 V CB 1.393 33.208 31.823 -0.013 0.000 1.081 97 V HN 0.990 nan 8.190 nan 0.000 0.467 98 R N 1.077 121.474 120.500 -0.171 0.000 2.435 98 R HA 0.251 4.597 4.340 0.010 0.000 0.221 98 R C -0.354 176.012 176.300 0.111 0.000 0.885 98 R CA 0.281 56.346 56.100 -0.057 0.000 1.018 98 R CB 1.020 31.283 30.300 -0.061 0.000 1.259 98 R HN 0.855 nan 8.270 nan 0.000 0.597 99 W N -1.736 119.610 121.300 0.076 0.000 2.946 99 W HA 0.491 5.157 4.660 0.009 0.000 0.364 99 W C -2.160 174.402 176.519 0.072 0.000 1.134 99 W CA -0.855 56.530 57.345 0.066 0.000 1.140 99 W CB 0.443 29.928 29.460 0.042 0.000 1.463 99 W HN -0.265 nan 8.180 nan 0.000 0.564 100 V N 1.840 122.134 119.914 0.633 0.000 2.969 100 V HA 0.752 4.878 4.120 0.010 0.000 0.304 100 V C -1.725 174.573 176.094 0.341 0.000 1.192 100 V CA -0.641 61.944 62.300 0.475 0.000 0.962 100 V CB 2.201 34.193 31.823 0.280 0.000 1.045 100 V HN 0.685 nan 8.190 nan 0.000 0.428 101 K N 3.519 124.046 120.400 0.213 0.000 2.619 101 K HA 0.583 4.909 4.320 0.010 0.000 0.251 101 K C -0.306 176.244 176.600 -0.084 0.000 0.987 101 K CA 0.303 56.600 56.287 0.017 0.000 0.844 101 K CB 1.711 34.150 32.500 -0.101 0.000 1.237 101 K HN 1.086 nan 8.250 nan 0.000 0.447 102 T N 0.346 114.849 114.554 -0.085 0.000 2.855 102 T HA 0.425 4.781 4.350 0.010 0.000 0.322 102 T C 0.483 175.089 174.700 -0.157 0.000 1.088 102 T CA 0.091 62.117 62.100 -0.122 0.000 1.104 102 T CB 0.424 69.247 68.868 -0.076 0.000 0.996 102 T HN 0.751 nan 8.240 nan 0.000 0.549 103 V N -2.097 117.722 119.914 -0.159 0.000 3.216 103 V HA 0.775 4.900 4.120 0.010 0.000 0.302 103 V C -3.199 172.879 176.094 -0.027 0.000 1.286 103 V CA -2.709 59.497 62.300 -0.156 0.000 1.048 103 V CB 1.187 32.741 31.823 -0.449 0.000 1.081 103 V HN 0.773 nan 8.190 nan 0.000 0.442 104 P HA 0.430 nan 4.420 nan 0.000 0.277 104 P C -0.240 177.144 177.300 0.140 0.000 1.240 104 P CA -0.097 63.075 63.100 0.120 0.000 0.798 104 P CB 0.659 32.462 31.700 0.172 0.000 0.979 105 D N 0.469 120.928 120.400 0.098 0.000 2.203 105 D HA -0.217 4.429 4.640 0.010 0.000 0.199 105 D C 1.208 177.576 176.300 0.113 0.000 0.997 105 D CA 1.422 55.471 54.000 0.081 0.000 0.863 105 D CB -0.333 40.503 40.800 0.061 0.000 0.928 105 D HN 0.540 nan 8.370 nan 0.000 0.458 106 D N -0.175 120.334 120.400 0.182 0.000 2.354 106 D HA -0.196 4.450 4.640 0.010 0.000 0.216 106 D C 0.613 177.061 176.300 0.246 0.000 0.970 106 D CA 0.182 54.326 54.000 0.239 0.000 0.905 106 D CB -0.449 40.532 40.800 0.301 0.000 0.903 106 D HN 0.248 nan 8.370 nan 0.000 0.508 107 F N 1.637 121.552 119.950 -0.059 0.000 2.375 107 F HA 0.349 4.884 4.527 0.013 0.000 0.333 107 F C -0.084 175.487 175.800 -0.381 0.000 1.104 107 F CA -0.557 57.130 58.000 -0.521 0.000 1.149 107 F CB 0.848 39.423 39.000 -0.709 0.000 1.190 107 F HN -0.117 nan 8.300 nan 0.000 0.533 108 H N 5.314 123.459 119.070 -1.543 0.000 3.221 108 H HA 0.310 4.868 4.556 0.004 0.000 0.324 108 H C 0.368 175.151 175.328 -0.908 0.000 1.212 108 H CA -0.205 55.201 56.048 -1.070 0.000 1.624 108 H CB 1.228 30.745 29.762 -0.407 0.000 1.899 108 H HN 0.826 nan 8.280 nan 0.000 0.538 109 A N 4.282 126.751 122.820 -0.586 0.000 2.001 109 A HA -0.302 4.024 4.320 0.010 0.000 0.224 109 A C 2.332 180.185 177.584 0.447 0.000 1.203 109 A CA 2.492 54.613 52.037 0.141 0.000 0.667 109 A CB -0.327 18.974 19.000 0.502 0.000 0.823 109 A HN 0.705 nan 8.150 nan 0.000 0.473 110 R N -2.818 118.049 120.500 0.613 0.000 2.105 110 R HA 0.131 4.477 4.340 0.010 0.000 0.214 110 R C 1.679 178.132 176.300 0.255 0.000 1.091 110 R CA 1.092 57.434 56.100 0.403 0.000 1.007 110 R CB -0.244 30.339 30.300 0.471 0.000 0.912 110 R HN 0.374 nan 8.270 nan 0.000 0.450 111 F N 0.467 120.251 119.950 -0.277 0.000 2.317 111 F HA 0.195 4.729 4.527 0.012 0.000 0.293 111 F C 2.225 177.934 175.800 -0.152 0.000 1.085 111 F CA 0.725 58.548 58.000 -0.296 0.000 1.390 111 F CB -0.236 38.468 39.000 -0.492 0.000 1.077 111 F HN -0.043 nan 8.300 nan 0.000 0.517 112 S N 0.000 115.731 115.700 0.051 0.000 2.507 112 S HA 0.080 4.556 4.470 0.010 0.000 0.235 112 S C 1.186 175.866 174.600 0.134 0.000 0.988 112 S CA 0.357 58.590 58.200 0.056 0.000 0.944 112 S CB -0.769 62.249 63.200 -0.304 0.000 0.762 112 S HN 0.220 nan 8.310 nan 0.000 0.526 113 A N 1.868 124.678 122.820 -0.015 0.000 2.540 113 A HA 0.274 4.599 4.320 0.010 0.000 0.239 113 A C 1.507 178.971 177.584 -0.199 0.000 1.061 113 A CA 0.510 52.328 52.037 -0.366 0.000 0.758 113 A CB 0.105 18.909 19.000 -0.327 0.000 0.991 113 A HN 0.427 nan 8.150 nan 0.000 0.502 114 T N -0.719 113.710 114.554 -0.209 0.000 3.023 114 T HA 0.542 4.898 4.350 0.010 0.000 0.249 114 T C 0.449 175.074 174.700 -0.126 0.000 1.050 114 T CA 0.871 62.907 62.100 -0.106 0.000 1.088 114 T CB -0.025 68.814 68.868 -0.048 0.000 0.946 114 T HN 2.067 nan 8.240 nan 0.000 0.480 115 A N 0.442 123.163 122.820 -0.164 0.000 2.582 115 A HA 0.723 5.049 4.320 0.010 0.000 0.297 115 A C -1.258 176.245 177.584 -0.134 0.000 1.059 115 A CA -1.184 50.770 52.037 -0.139 0.000 0.705 115 A CB 1.182 20.123 19.000 -0.097 0.000 1.279 115 A HN 0.349 nan 8.150 nan 0.000 0.404 116 R N 0.288 120.732 120.500 -0.092 0.000 2.778 116 R HA 0.815 5.161 4.340 0.010 0.000 0.277 116 R C -0.241 176.103 176.300 0.073 0.000 0.977 116 R CA -0.798 55.282 56.100 -0.033 0.000 0.950 116 R CB 2.322 32.644 30.300 0.037 0.000 1.165 116 R HN 0.737 nan 8.270 nan 0.000 0.474 117 R N 1.887 122.386 120.500 -0.002 0.000 2.621 117 R HA 0.381 4.727 4.340 0.010 0.000 0.284 117 R C -1.534 174.723 176.300 -0.071 0.000 0.998 117 R CA -0.509 55.651 56.100 0.101 0.000 0.895 117 R CB 1.179 31.539 30.300 0.099 0.000 1.195 117 R HN 0.569 nan 8.270 nan 0.000 0.450 118 Y N 1.275 121.644 120.300 0.114 0.000 2.630 118 Y HA 0.600 5.155 4.550 0.008 0.000 0.337 118 Y C 0.037 175.963 175.900 0.043 0.000 1.051 118 Y CA -0.868 57.256 58.100 0.040 0.000 1.121 118 Y CB 2.171 40.583 38.460 -0.080 0.000 1.299 118 Y HN 0.325 nan 8.280 nan 0.000 0.498 119 R N 0.556 121.214 120.500 0.263 0.000 2.651 119 R HA 0.386 4.732 4.340 0.010 0.000 0.278 119 R C -2.182 174.275 176.300 0.262 0.000 1.010 119 R CA -1.042 55.163 56.100 0.174 0.000 0.896 119 R CB 2.585 32.929 30.300 0.072 0.000 1.211 119 R HN 0.754 nan 8.270 nan 0.000 0.456 120 Y N 3.085 123.409 120.300 0.040 0.000 2.376 120 Y HA 0.436 4.992 4.550 0.010 0.000 0.340 120 Y C -0.739 175.197 175.900 0.060 0.000 0.965 120 Y CA -1.108 57.024 58.100 0.053 0.000 1.078 120 Y CB 1.328 39.776 38.460 -0.020 0.000 1.193 120 Y HN 0.357 nan 8.280 nan 0.000 0.452 121 I N 7.841 128.269 120.570 -0.237 0.000 2.328 121 I HA 0.321 4.497 4.170 0.010 0.000 0.287 121 I C -0.457 175.548 176.117 -0.187 0.000 1.012 121 I CA -0.539 60.695 61.300 -0.110 0.000 1.195 121 I CB 0.860 38.852 38.000 -0.014 0.000 1.350 121 I HN 0.545 nan 8.210 nan 0.000 0.464 122 I N 6.442 126.983 120.570 -0.049 0.000 2.377 122 I HA 0.207 4.383 4.170 0.010 0.000 0.293 122 I C -0.699 175.461 176.117 0.070 0.000 0.987 122 I CA -0.981 60.303 61.300 -0.026 0.000 1.185 122 I CB 1.707 39.687 38.000 -0.033 0.000 1.341 122 I HN 0.373 nan 8.210 nan 0.000 0.455 123 Y N 6.294 126.548 120.300 -0.076 0.000 2.425 123 Y HA 0.258 4.814 4.550 0.010 0.000 0.347 123 Y C -0.006 175.888 175.900 -0.010 0.000 0.976 123 Y CA -0.903 57.073 58.100 -0.206 0.000 1.190 123 Y CB 0.615 38.932 38.460 -0.238 0.000 1.136 123 Y HN 0.511 nan 8.280 nan 0.000 0.517 124 N N 4.723 123.242 118.700 -0.303 0.000 2.949 124 N HA 0.155 4.901 4.740 0.010 0.000 0.243 124 N C -1.878 173.487 175.510 -0.242 0.000 1.113 124 N CA -0.149 52.816 53.050 -0.141 0.000 0.980 124 N CB -0.302 38.152 38.487 -0.054 0.000 1.256 124 N HN 0.694 nan 8.380 nan 0.000 0.508 125 H N 0.096 118.897 119.070 -0.447 0.000 2.974 125 H HA 0.387 4.949 4.556 0.010 0.000 0.366 125 H C 0.357 175.673 175.328 -0.020 0.000 1.155 125 H CA -0.768 55.060 56.048 -0.366 0.000 1.186 125 H CB 1.155 30.452 29.762 -0.776 0.000 1.799 125 H HN 0.163 nan 8.280 nan 0.000 0.541 126 R N 2.415 122.579 120.500 -0.560 0.000 2.328 126 R HA 0.097 4.442 4.340 0.010 0.000 0.207 126 R C -0.149 175.988 176.300 -0.272 0.000 1.056 126 R CA 0.681 56.622 56.100 -0.264 0.000 1.016 126 R CB 0.009 30.203 30.300 -0.177 0.000 0.872 126 R HN 0.424 nan 8.270 nan 0.000 0.471 127 L N 0.430 121.205 121.223 -0.746 0.000 2.342 127 L HA 0.389 4.735 4.340 0.010 0.000 0.271 127 L C 0.297 177.153 176.870 -0.023 0.000 1.008 127 L CA -1.071 53.673 54.840 -0.160 0.000 0.818 127 L CB 1.958 43.991 42.059 -0.043 0.000 1.296 127 L HN -0.043 nan 8.230 nan 0.000 0.427 128 R N 3.154 123.663 120.500 0.015 0.000 2.758 128 R HA 0.164 4.510 4.340 0.010 0.000 0.263 128 R C -2.408 173.874 176.300 -0.029 0.000 1.010 128 R CA -0.486 55.515 56.100 -0.166 0.000 1.114 128 R CB 0.403 30.772 30.300 0.115 0.000 0.985 128 R HN 0.348 nan 8.270 nan 0.000 0.439 129 P HA 0.275 nan 4.420 nan 0.000 0.295 129 P C -1.363 175.851 177.300 -0.143 0.000 1.319 129 P CA -0.527 62.404 63.100 -0.282 0.000 0.940 129 P CB 2.313 33.517 31.700 -0.827 0.000 1.192 130 A N 2.264 125.020 122.820 -0.106 0.000 2.051 130 A HA 0.215 4.540 4.320 0.010 0.000 0.218 130 A C 0.637 178.191 177.584 -0.050 0.000 1.575 130 A CA 0.471 52.479 52.037 -0.048 0.000 0.700 130 A CB -0.878 18.111 19.000 -0.018 0.000 1.245 130 A HN 0.368 nan 8.150 nan 0.000 0.536 131 V N 1.225 121.114 119.914 -0.043 0.000 2.681 131 V HA 0.030 4.156 4.120 0.010 0.000 0.306 131 V C 1.032 177.105 176.094 -0.035 0.000 1.077 131 V CA 1.166 63.451 62.300 -0.025 0.000 1.224 131 V CB 0.124 31.946 31.823 -0.001 0.000 0.879 131 V HN 0.794 nan 8.190 nan 0.000 0.494 132 L N 4.400 125.608 121.223 -0.025 0.000 4.040 132 L HA -0.241 4.105 4.340 0.010 0.000 0.410 132 L C 1.891 178.755 176.870 -0.010 0.000 1.187 132 L CA 1.525 56.354 54.840 -0.019 0.000 0.956 132 L CB -1.417 40.637 42.059 -0.008 0.000 2.022 132 L HN 0.978 nan 8.230 nan 0.000 0.897 133 S N 0.027 115.714 115.700 -0.022 0.000 2.381 133 S HA -0.265 4.211 4.470 0.010 0.000 0.230 133 S C 1.833 176.447 174.600 0.023 0.000 1.052 133 S CA 2.504 60.696 58.200 -0.012 0.000 1.068 133 S CB -0.062 63.134 63.200 -0.007 0.000 0.918 133 S HN 0.781 nan 8.310 nan 0.000 0.448 134 K N 0.040 120.454 120.400 0.023 0.000 2.410 134 K HA 0.471 4.797 4.320 0.010 0.000 0.200 134 K C 1.293 177.970 176.600 0.129 0.000 1.023 134 K CA 0.596 56.919 56.287 0.060 0.000 1.149 134 K CB -0.569 31.948 32.500 0.029 0.000 0.859 134 K HN 0.522 nan 8.250 nan 0.000 0.514 135 G N -0.024 108.848 108.800 0.121 0.000 3.044 135 G HA2 0.385 4.351 3.960 0.010 0.000 0.223 135 G HA3 0.385 4.351 3.960 0.010 0.000 0.223 135 G C 0.270 175.392 174.900 0.370 0.000 1.123 135 G CA 0.806 46.068 45.100 0.270 0.000 0.765 135 G HN 0.826 nan 8.290 nan 0.000 0.546 136 V N -3.087 116.941 119.914 0.189 0.000 3.049 136 V HA 0.703 4.829 4.120 0.010 0.000 0.309 136 V C -0.625 175.503 176.094 0.057 0.000 1.148 136 V CA -0.875 61.496 62.300 0.119 0.000 0.990 136 V CB 1.392 33.291 31.823 0.127 0.000 1.039 136 V HN -0.110 nan 8.190 nan 0.000 0.430 137 T N 2.611 117.153 114.554 -0.020 0.000 2.780 137 T HA 0.335 4.691 4.350 0.010 0.000 0.294 137 T C -0.246 174.563 174.700 0.182 0.000 0.949 137 T CA 0.191 62.314 62.100 0.039 0.000 1.074 137 T CB -0.213 68.626 68.868 -0.047 0.000 0.910 137 T HN 0.961 nan 8.240 nan 0.000 0.501 138 H N 2.929 122.051 119.070 0.087 0.000 2.646 138 H HA 0.442 5.004 4.556 0.010 0.000 0.325 138 H C -1.248 174.069 175.328 -0.018 0.000 1.075 138 H CA -0.767 55.352 56.048 0.118 0.000 1.421 138 H CB 0.362 30.192 29.762 0.114 0.000 1.461 138 H HN 0.510 nan 8.280 nan 0.000 0.525 139 F N 6.375 126.423 119.950 0.164 0.000 2.579 139 F HA 0.138 4.671 4.527 0.010 0.000 0.325 139 F C -1.018 174.661 175.800 -0.202 0.000 1.162 139 F CA -0.694 57.135 58.000 -0.284 0.000 0.946 139 F CB 0.672 39.594 39.000 -0.130 0.000 1.211 139 F HN 0.571 nan 8.300 nan 0.000 0.447 140 Y N 1.360 121.486 120.300 -0.291 0.000 2.196 140 Y HA 0.086 4.642 4.550 0.010 0.000 0.265 140 Y C 0.854 176.732 175.900 -0.037 0.000 1.076 140 Y CA 0.122 58.134 58.100 -0.147 0.000 1.070 140 Y CB -1.309 36.997 38.460 -0.257 0.000 1.009 140 Y HN 0.368 nan 8.280 nan 0.000 0.473 141 E N 3.125 123.357 120.200 0.053 0.000 2.760 141 E HA -0.100 4.256 4.350 0.010 0.000 0.268 141 E C -2.397 174.415 176.600 0.353 0.000 0.935 141 E CA -0.939 55.562 56.400 0.169 0.000 0.960 141 E CB -0.261 29.530 29.700 0.153 0.000 0.931 141 E HN 0.116 nan 8.360 nan 0.000 0.483 142 P HA -0.013 nan 4.420 nan 0.000 0.268 142 P C -0.692 176.714 177.300 0.178 0.000 1.205 142 P CA 0.513 63.716 63.100 0.172 0.000 0.771 142 P CB 0.513 32.275 31.700 0.102 0.000 0.858 143 L N 2.379 123.660 121.223 0.097 0.000 2.322 143 L HA 0.509 4.855 4.340 0.010 0.000 0.269 143 L C 0.428 177.337 176.870 0.065 0.000 1.012 143 L CA -0.504 54.355 54.840 0.032 0.000 0.815 143 L CB 1.398 43.392 42.059 -0.108 0.000 1.295 143 L HN 0.269 nan 8.230 nan 0.000 0.438 144 D N 0.748 121.184 120.400 0.061 0.000 2.446 144 D HA 0.305 4.951 4.640 0.010 0.000 0.251 144 D C 0.560 176.883 176.300 0.038 0.000 1.137 144 D CA -0.305 53.740 54.000 0.076 0.000 0.890 144 D CB 2.058 42.931 40.800 0.121 0.000 1.071 144 D HN 0.615 nan 8.370 nan 0.000 0.528 145 A N 3.898 126.743 122.820 0.041 0.000 2.032 145 A HA -0.196 4.130 4.320 0.010 0.000 0.221 145 A C 1.783 179.415 177.584 0.079 0.000 1.165 145 A CA 1.255 53.323 52.037 0.052 0.000 0.645 145 A CB -0.024 19.006 19.000 0.051 0.000 0.807 145 A HN 0.488 nan 8.150 nan 0.000 0.453 146 E N -0.022 120.214 120.200 0.059 0.000 2.051 146 E HA -0.087 4.269 4.350 0.010 0.000 0.189 146 E C 2.252 178.879 176.600 0.046 0.000 0.979 146 E CA 0.870 57.298 56.400 0.047 0.000 0.803 146 E CB -0.423 29.289 29.700 0.021 0.000 0.761 146 E HN 0.654 nan 8.360 nan 0.000 0.451 147 R N 0.197 120.711 120.500 0.023 0.000 2.070 147 R HA -0.018 4.328 4.340 0.010 0.000 0.233 147 R C 2.603 178.922 176.300 0.031 0.000 1.137 147 R CA 1.482 57.581 56.100 -0.002 0.000 0.945 147 R CB -0.392 29.857 30.300 -0.086 0.000 0.845 147 R HN 0.182 nan 8.270 nan 0.000 0.430 148 M N -0.294 119.325 119.600 0.031 0.000 2.110 148 M HA -0.268 4.218 4.480 0.010 0.000 0.257 148 M C 2.516 178.870 176.300 0.090 0.000 1.071 148 M CA 1.746 57.069 55.300 0.039 0.000 1.096 148 M CB -0.755 31.852 32.600 0.012 0.000 1.300 148 M HN 0.280 nan 8.290 nan 0.000 0.411 149 H N 0.909 119.977 119.070 -0.003 0.000 2.289 149 H HA -0.119 4.443 4.556 0.010 0.000 0.296 149 H C 2.086 177.417 175.328 0.006 0.000 1.091 149 H CA 2.051 58.100 56.048 0.002 0.000 1.274 149 H CB -0.243 29.524 29.762 0.009 0.000 1.364 149 H HN 0.269 nan 8.280 nan 0.000 0.490 150 R N 0.048 120.671 120.500 0.205 0.000 2.127 150 R HA -0.170 4.176 4.340 0.010 0.000 0.228 150 R C 2.604 178.971 176.300 0.111 0.000 1.125 150 R CA 1.456 57.616 56.100 0.099 0.000 0.904 150 R CB -0.865 29.451 30.300 0.027 0.000 0.831 150 R HN 0.394 nan 8.270 nan 0.000 0.431 151 A N 1.374 124.244 122.820 0.082 0.000 1.915 151 A HA -0.219 4.107 4.320 0.010 0.000 0.220 151 A C 1.894 179.520 177.584 0.070 0.000 1.198 151 A CA 2.077 54.159 52.037 0.075 0.000 0.647 151 A CB -0.789 18.258 19.000 0.079 0.000 0.825 151 A HN 0.514 nan 8.150 nan 0.000 0.456 152 A N -1.375 121.484 122.820 0.066 0.000 2.810 152 A HA 0.329 4.654 4.320 0.010 0.000 0.247 152 A C 1.019 178.633 177.584 0.049 0.000 1.576 152 A CA 0.125 52.176 52.037 0.024 0.000 1.294 152 A CB -0.264 18.715 19.000 -0.034 0.000 0.976 152 A HN 0.442 nan 8.150 nan 0.000 0.631 153 Q N -1.210 118.639 119.800 0.081 0.000 2.127 153 Q HA 0.066 4.412 4.340 0.010 0.000 0.222 153 Q C 1.131 177.171 176.000 0.067 0.000 0.794 153 Q CA 0.630 56.490 55.803 0.095 0.000 1.010 153 Q CB 0.392 29.210 28.738 0.133 0.000 1.170 153 Q HN 0.920 nan 8.270 nan 0.000 0.479 154 C N -2.306 117.025 119.300 0.051 0.000 2.926 154 C HA 0.382 4.848 4.460 0.010 0.000 0.272 154 C C 1.754 176.759 174.990 0.025 0.000 1.249 154 C CA -0.357 58.681 59.018 0.033 0.000 1.691 154 C CB -0.957 26.794 27.740 0.020 0.000 1.983 154 C HN 0.205 nan 8.230 nan 0.000 0.615 155 L N 0.788 122.047 121.223 0.060 0.000 2.599 155 L HA 0.251 4.597 4.340 0.010 0.000 0.230 155 L C 0.955 177.939 176.870 0.189 0.000 1.141 155 L CA 0.239 55.158 54.840 0.133 0.000 0.877 155 L CB -0.329 41.871 42.059 0.235 0.000 1.009 155 L HN 0.389 nan 8.230 nan 0.000 0.447 156 L N 1.187 122.475 121.223 0.109 0.000 2.367 156 L HA 0.506 4.852 4.340 0.010 0.000 0.275 156 L C 0.687 177.616 176.870 0.099 0.000 1.129 156 L CA 0.344 55.249 54.840 0.108 0.000 0.839 156 L CB 0.450 42.560 42.059 0.085 0.000 1.133 156 L HN 0.273 nan 8.230 nan 0.000 0.453 157 G N 3.804 112.674 108.800 0.116 0.000 2.661 157 G HA2 -0.158 3.808 3.960 0.010 0.000 0.685 157 G HA3 -0.158 3.808 3.960 0.010 0.000 0.685 157 G C -0.807 174.182 174.900 0.149 0.000 1.298 157 G CA -0.905 44.259 45.100 0.107 0.000 0.855 157 G HN 0.582 nan 8.290 nan 0.000 0.560 158 E N 1.357 121.652 120.200 0.158 0.000 2.415 158 E HA 0.191 4.547 4.350 0.010 0.000 0.260 158 E C 0.343 177.135 176.600 0.320 0.000 1.016 158 E CA 0.376 56.931 56.400 0.258 0.000 0.924 158 E CB 0.341 30.166 29.700 0.209 0.000 0.961 158 E HN 0.442 nan 8.360 nan 0.000 0.459 159 N N 1.887 120.731 118.700 0.239 0.000 2.774 159 N HA 0.124 4.870 4.740 0.010 0.000 0.264 159 N C -1.196 173.858 175.510 -0.759 0.000 1.415 159 N CA -0.596 52.284 53.050 -0.283 0.000 0.815 159 N CB 1.378 39.478 38.487 -0.644 0.000 1.514 159 N HN 0.294 nan 8.380 nan 0.000 0.523 160 D N 1.001 120.607 120.400 -1.324 0.000 2.518 160 D HA 0.207 4.853 4.640 0.010 0.000 0.230 160 D C -0.169 175.742 176.300 -0.647 0.000 1.138 160 D CA -0.426 52.785 54.000 -1.315 0.000 0.964 160 D CB -0.477 39.458 40.800 -1.440 0.000 1.011 160 D HN 0.305 nan 8.370 nan 0.000 0.517 161 F N 1.591 121.386 119.950 -0.258 0.000 2.708 161 F HA -0.034 4.499 4.527 0.010 0.000 0.299 161 F C 2.234 177.995 175.800 -0.064 0.000 1.289 161 F CA 0.207 58.186 58.000 -0.035 0.000 1.444 161 F CB -0.393 38.656 39.000 0.081 0.000 1.086 161 F HN 0.213 nan 8.300 nan 0.000 0.528 162 T N -0.904 113.601 114.554 -0.082 0.000 2.597 162 T HA -0.267 4.089 4.350 0.010 0.000 0.267 162 T C 2.295 176.935 174.700 -0.100 0.000 1.053 162 T CA 2.111 64.161 62.100 -0.084 0.000 1.165 162 T CB -0.358 68.421 68.868 -0.148 0.000 0.863 162 T HN 0.323 nan 8.240 nan 0.000 0.427 163 S N 0.807 116.361 115.700 -0.244 0.000 2.407 163 S HA -0.094 4.382 4.470 0.010 0.000 0.235 163 S C 1.391 175.755 174.600 -0.394 0.000 1.036 163 S CA 1.168 59.124 58.200 -0.406 0.000 1.013 163 S CB -0.424 62.363 63.200 -0.688 0.000 0.820 163 S HN 0.449 nan 8.310 nan 0.000 0.476 164 F N 0.857 120.820 119.950 0.022 0.000 2.727 164 F HA 0.330 4.863 4.527 0.009 0.000 0.302 164 F C 1.104 176.936 175.800 0.052 0.000 1.097 164 F CA -0.411 57.621 58.000 0.053 0.000 1.330 164 F CB -0.014 39.078 39.000 0.154 0.000 1.084 164 F HN -0.047 nan 8.300 nan 0.000 0.578 165 R N 1.132 121.742 120.500 0.183 0.000 2.404 165 R HA 0.646 4.992 4.340 0.010 0.000 0.291 165 R C -0.112 176.240 176.300 0.087 0.000 1.025 165 R CA -0.541 55.641 56.100 0.135 0.000 0.991 165 R CB 0.936 31.300 30.300 0.106 0.000 1.053 165 R HN 0.067 nan 8.270 nan 0.000 0.479 166 A N 3.957 126.832 122.820 0.091 0.000 2.515 166 A HA 0.098 4.424 4.320 0.010 0.000 0.263 166 A C 1.564 179.113 177.584 -0.058 0.000 1.096 166 A CA -0.293 51.754 52.037 0.016 0.000 0.769 166 A CB 0.099 19.067 19.000 -0.054 0.000 1.040 166 A HN 0.797 nan 8.150 nan 0.000 0.505 167 V N 2.457 122.345 119.914 -0.042 0.000 2.277 167 V HA -0.380 3.746 4.120 0.010 0.000 0.255 167 V C 1.732 177.784 176.094 -0.071 0.000 1.059 167 V CA 2.458 64.729 62.300 -0.049 0.000 1.096 167 V CB -1.498 30.301 31.823 -0.040 0.000 0.741 167 V HN 1.034 nan 8.190 nan 0.000 0.476 168 Q N 0.797 120.531 119.800 -0.110 0.000 2.283 168 Q HA 0.251 4.597 4.340 0.010 0.000 0.301 168 Q C -0.497 175.444 176.000 -0.099 0.000 1.063 168 Q CA 0.769 56.506 55.803 -0.110 0.000 0.952 168 Q CB 0.319 28.968 28.738 -0.149 0.000 1.166 168 Q HN 0.925 nan 8.270 nan 0.000 0.381 169 C N 1.514 120.779 119.300 -0.058 0.000 2.849 169 C HA 0.255 4.721 4.460 0.010 0.000 0.321 169 C C -0.311 174.670 174.990 -0.015 0.000 1.245 169 C CA -0.456 58.542 59.018 -0.032 0.000 1.176 169 C CB 1.096 28.826 27.740 -0.018 0.000 1.317 169 C HN 0.978 nan 8.230 nan 0.000 0.479 170 Q N 1.223 121.023 119.800 -0.001 0.000 2.288 170 Q HA 0.229 4.575 4.340 0.010 0.000 0.213 170 Q C 0.551 176.561 176.000 0.017 0.000 0.724 170 Q CA 1.340 57.146 55.803 0.004 0.000 0.902 170 Q CB 0.131 28.869 28.738 0.000 0.000 1.286 170 Q HN 1.452 nan 8.270 nan 0.000 0.458 171 S N -0.228 115.484 115.700 0.021 0.000 3.379 171 S HA 0.609 5.085 4.470 0.010 0.000 0.273 171 S C -0.147 174.478 174.600 0.042 0.000 1.027 171 S CA -0.428 57.790 58.200 0.030 0.000 1.098 171 S CB 0.643 63.856 63.200 0.022 0.000 1.317 171 S HN 0.135 nan 8.310 nan 0.000 0.715 172 R N 2.260 122.784 120.500 0.039 0.000 2.629 172 R HA -0.102 4.244 4.340 0.010 0.000 0.225 172 R C 0.512 176.856 176.300 0.072 0.000 0.777 172 R CA 1.076 57.202 56.100 0.043 0.000 0.528 172 R CB -2.898 27.417 30.300 0.026 0.000 1.182 172 R HN 1.095 nan 8.270 nan 0.000 0.520 173 T N 0.090 114.707 114.554 0.104 0.000 1.314 173 T HA -0.174 4.182 4.350 0.010 0.000 0.671 173 T C -1.159 173.648 174.700 0.179 0.000 0.986 173 T CA 0.418 62.627 62.100 0.182 0.000 3.469 173 T CB 0.445 69.461 68.868 0.247 0.000 1.988 173 T HN 0.430 nan 8.240 nan 0.000 0.387 174 P HA 0.241 nan 4.420 nan 0.000 0.258 174 P C -0.471 176.866 177.300 0.061 0.000 1.416 174 P CA -0.152 62.994 63.100 0.076 0.000 0.927 174 P CB -0.125 31.556 31.700 -0.033 0.000 1.444 175 W N 1.336 122.694 121.300 0.096 0.000 2.438 175 W HA 0.481 5.146 4.660 0.008 0.000 0.324 175 W C 0.824 177.422 176.519 0.131 0.000 1.119 175 W CA -0.110 57.299 57.345 0.107 0.000 1.221 175 W CB 1.189 30.674 29.460 0.042 0.000 1.253 175 W HN -0.240 nan 8.180 nan 0.000 0.555 176 R N 1.691 122.465 120.500 0.456 0.000 2.692 176 R HA 0.163 4.509 4.340 0.010 0.000 0.269 176 R C -1.579 174.902 176.300 0.301 0.000 1.030 176 R CA -1.280 54.988 56.100 0.280 0.000 0.882 176 R CB 1.763 32.145 30.300 0.137 0.000 1.250 176 R HN 0.464 nan 8.270 nan 0.000 0.465 177 N N 0.762 119.540 118.700 0.129 0.000 2.511 177 N HA 0.203 4.949 4.740 0.010 0.000 0.249 177 N C -1.173 174.359 175.510 0.037 0.000 0.971 177 N CA -0.301 52.817 53.050 0.112 0.000 0.938 177 N CB 1.164 39.686 38.487 0.059 0.000 1.131 177 N HN 0.269 nan 8.380 nan 0.000 0.505 178 V N 5.322 125.301 119.914 0.109 0.000 2.427 178 V HA 0.086 4.212 4.120 0.010 0.000 0.268 178 V C 1.323 177.454 176.094 0.062 0.000 1.046 178 V CA -0.232 62.095 62.300 0.045 0.000 0.970 178 V CB 0.732 32.632 31.823 0.129 0.000 1.001 178 V HN 0.758 nan 8.190 nan 0.000 0.476 179 M N 4.156 123.786 119.600 0.051 0.000 2.073 179 M HA 0.044 4.530 4.480 0.010 0.000 0.259 179 M C 0.777 177.183 176.300 0.178 0.000 1.079 179 M CA 1.595 56.954 55.300 0.098 0.000 1.131 179 M CB -0.199 32.457 32.600 0.094 0.000 1.316 179 M HN 0.892 nan 8.290 nan 0.000 0.415 180 H N -1.647 117.434 119.070 0.019 0.000 2.996 180 H HA 0.602 5.164 4.556 0.009 0.000 0.368 180 H C -1.710 173.628 175.328 0.017 0.000 1.185 180 H CA -1.581 54.481 56.048 0.024 0.000 1.160 180 H CB 1.264 31.040 29.762 0.024 0.000 1.820 180 H HN 0.275 nan 8.280 nan 0.000 0.547 181 I N 3.537 123.960 120.570 -0.245 0.000 2.576 181 I HA 0.272 4.448 4.170 0.010 0.000 0.279 181 I C -1.766 174.157 176.117 -0.323 0.000 1.114 181 I CA -0.400 60.699 61.300 -0.335 0.000 1.076 181 I CB 0.692 38.587 38.000 -0.174 0.000 1.212 181 I HN 0.458 nan 8.210 nan 0.000 0.472 182 N N 6.020 124.505 118.700 -0.359 0.000 2.361 182 N HA 0.546 5.292 4.740 0.010 0.000 0.302 182 N C -1.053 174.238 175.510 -0.364 0.000 1.074 182 N CA -0.434 52.334 53.050 -0.471 0.000 0.850 182 N CB 2.996 41.413 38.487 -0.117 0.000 1.228 182 N HN 0.231 nan 8.380 nan 0.000 0.491 183 V N 1.181 120.825 119.914 -0.451 0.000 2.409 183 V HA 0.499 4.625 4.120 0.010 0.000 0.291 183 V C 0.507 176.617 176.094 0.027 0.000 1.020 183 V CA -0.567 61.657 62.300 -0.127 0.000 0.848 183 V CB 1.146 32.921 31.823 -0.080 0.000 0.990 183 V HN 0.877 nan 8.190 nan 0.000 0.430 184 T N 2.180 116.779 114.554 0.075 0.000 2.807 184 T HA 0.785 5.141 4.350 0.010 0.000 0.277 184 T C -0.558 174.198 174.700 0.092 0.000 1.006 184 T CA -0.991 61.160 62.100 0.085 0.000 1.006 184 T CB 2.431 71.363 68.868 0.107 0.000 1.274 184 T HN 0.631 nan 8.240 nan 0.000 0.569 185 R N 0.704 121.193 120.500 -0.018 0.000 2.510 185 R HA 0.410 4.756 4.340 0.010 0.000 0.287 185 R C -1.883 174.364 176.300 -0.088 0.000 1.084 185 R CA -0.575 55.557 56.100 0.053 0.000 0.934 185 R CB 0.918 31.242 30.300 0.040 0.000 1.201 185 R HN 0.907 nan 8.270 nan 0.000 0.431 186 H N 2.557 121.698 119.070 0.118 0.000 2.638 186 H HA 0.460 5.022 4.556 0.010 0.000 0.317 186 H C 0.851 176.289 175.328 0.183 0.000 1.006 186 H CA 0.537 56.652 56.048 0.111 0.000 1.222 186 H CB 1.863 31.666 29.762 0.069 0.000 1.419 186 H HN 1.042 nan 8.280 nan 0.000 0.489 187 G N 3.866 112.801 108.800 0.224 0.000 2.578 187 G HA2 -0.268 3.698 3.960 0.010 0.000 0.275 187 G HA3 -0.268 3.698 3.960 0.010 0.000 0.275 187 G C -1.347 173.690 174.900 0.228 0.000 1.271 187 G CA -0.192 45.045 45.100 0.228 0.000 0.941 187 G HN 0.614 nan 8.290 nan 0.000 0.564 188 P HA 0.053 nan 4.420 nan 0.000 0.244 188 P C -0.188 177.096 177.300 -0.026 0.000 1.211 188 P CA 0.839 63.947 63.100 0.014 0.000 0.760 188 P CB -0.114 31.508 31.700 -0.130 0.000 0.961 189 Y N -0.356 120.029 120.300 0.141 0.000 2.334 189 Y HA 0.310 4.866 4.550 0.010 0.000 0.328 189 Y C 0.781 176.759 175.900 0.130 0.000 1.130 189 Y CA -0.781 57.417 58.100 0.164 0.000 1.163 189 Y CB 1.459 40.018 38.460 0.164 0.000 1.207 189 Y HN -0.356 nan 8.280 nan 0.000 0.471 190 V N 4.473 124.513 119.914 0.209 0.000 2.407 190 V HA 0.391 4.516 4.120 0.010 0.000 0.291 190 V C -0.667 175.512 176.094 0.142 0.000 1.018 190 V CA -0.906 61.480 62.300 0.145 0.000 0.842 190 V CB 1.338 33.185 31.823 0.040 0.000 0.996 190 V HN 0.507 nan 8.190 nan 0.000 0.426 191 V N 5.594 125.612 119.914 0.173 0.000 2.472 191 V HA 0.513 4.639 4.120 0.010 0.000 0.290 191 V C -0.111 176.040 176.094 0.096 0.000 1.037 191 V CA -0.619 61.754 62.300 0.121 0.000 0.908 191 V CB 1.954 33.840 31.823 0.106 0.000 0.985 191 V HN 0.591 nan 8.190 nan 0.000 0.454 192 V N 3.730 123.701 119.914 0.096 0.000 2.384 192 V HA 0.441 4.567 4.120 0.010 0.000 0.287 192 V C -0.410 175.705 176.094 0.035 0.000 1.020 192 V CA -0.449 61.881 62.300 0.050 0.000 0.850 192 V CB 1.622 33.487 31.823 0.070 0.000 0.987 192 V HN 0.905 nan 8.190 nan 0.000 0.436 193 D N 4.675 125.057 120.400 -0.031 0.000 2.391 193 D HA 0.613 5.259 4.640 0.010 0.000 0.245 193 D C -1.107 175.076 176.300 -0.196 0.000 1.069 193 D CA -0.186 53.791 54.000 -0.037 0.000 0.831 193 D CB 2.187 42.999 40.800 0.021 0.000 1.204 193 D HN 0.528 nan 8.370 nan 0.000 0.503 194 I N 2.288 122.792 120.570 -0.110 0.000 2.969 194 I HA 0.481 4.657 4.170 0.010 0.000 0.307 194 I C -1.631 174.530 176.117 0.073 0.000 1.149 194 I CA -0.731 60.475 61.300 -0.157 0.000 1.008 194 I CB 2.245 40.226 38.000 -0.033 0.000 1.232 194 I HN 0.267 nan 8.210 nan 0.000 0.435 195 K N 4.783 125.239 120.400 0.092 0.000 2.542 195 K HA 0.857 5.183 4.320 0.010 0.000 0.259 195 K C -2.251 174.347 176.600 -0.003 0.000 0.932 195 K CA -0.458 55.945 56.287 0.193 0.000 0.820 195 K CB 2.176 34.886 32.500 0.349 0.000 1.345 195 K HN 0.776 nan 8.250 nan 0.000 0.432 196 A N 2.099 124.781 122.820 -0.231 0.000 2.599 196 A HA 0.248 4.573 4.320 0.010 0.000 0.294 196 A C 0.263 177.617 177.584 -0.382 0.000 1.055 196 A CA -0.520 51.294 52.037 -0.371 0.000 0.683 196 A CB 1.018 19.632 19.000 -0.644 0.000 1.278 196 A HN 0.953 nan 8.150 nan 0.000 0.412 197 N N 0.907 119.463 118.700 -0.239 0.000 2.089 197 N HA -0.074 4.672 4.740 0.010 0.000 0.198 197 N C 0.678 176.048 175.510 -0.235 0.000 1.017 197 N CA 2.526 55.465 53.050 -0.185 0.000 0.880 197 N CB -0.400 38.014 38.487 -0.123 0.000 1.042 197 N HN 1.889 nan 8.380 nan 0.000 0.446 198 A N -1.517 121.101 122.820 -0.336 0.000 2.536 198 A HA 0.709 5.035 4.320 0.010 0.000 0.293 198 A C -1.712 175.618 177.584 -0.424 0.000 1.119 198 A CA -0.848 51.029 52.037 -0.266 0.000 0.654 198 A CB 0.417 19.338 19.000 -0.130 0.000 1.291 198 A HN 0.100 nan 8.150 nan 0.000 0.439 199 F N -0.656 119.274 119.950 -0.033 0.000 2.603 199 F HA 0.611 5.143 4.527 0.008 0.000 0.317 199 F C 0.415 176.182 175.800 -0.056 0.000 1.066 199 F CA -0.708 57.246 58.000 -0.077 0.000 0.941 199 F CB 2.376 41.320 39.000 -0.092 0.000 1.291 199 F HN 0.621 nan 8.300 nan 0.000 0.472 200 V N -1.195 118.840 119.914 0.201 0.000 2.837 200 V HA 0.416 4.542 4.120 0.010 0.000 0.310 200 V C 0.176 176.335 176.094 0.107 0.000 1.059 200 V CA -0.817 61.563 62.300 0.134 0.000 1.004 200 V CB 1.246 33.146 31.823 0.129 0.000 1.045 200 V HN 0.760 nan 8.190 nan 0.000 0.465 201 H N 2.711 121.788 119.070 0.013 0.000 3.216 201 H HA -0.001 4.560 4.556 0.008 0.000 0.283 201 H C 1.088 176.413 175.328 -0.005 0.000 0.921 201 H CA 2.480 58.501 56.048 -0.046 0.000 1.419 201 H CB -0.483 29.210 29.762 -0.115 0.000 1.460 201 H HN 1.084 nan 8.280 nan 0.000 0.553 202 H N 1.434 120.399 119.070 -0.175 0.000 3.641 202 H HA -0.306 4.256 4.556 0.011 0.000 0.193 202 H C 2.182 177.368 175.328 -0.235 0.000 1.013 202 H CA 0.609 56.546 56.048 -0.186 0.000 1.212 202 H CB -0.706 29.039 29.762 -0.028 0.000 1.089 202 H HN 0.632 nan 8.280 nan 0.000 0.339 203 M N 0.791 120.341 119.600 -0.083 0.000 2.422 203 M HA -0.337 4.149 4.480 0.010 0.000 0.252 203 M C 2.329 178.413 176.300 -0.360 0.000 1.058 203 M CA 3.135 58.333 55.300 -0.170 0.000 1.060 203 M CB -0.178 32.358 32.600 -0.106 0.000 1.305 203 M HN 0.291 nan 8.290 nan 0.000 0.435 204 V N -1.299 118.250 119.914 -0.608 0.000 2.229 204 V HA -0.251 3.875 4.120 0.010 0.000 0.243 204 V C 1.977 177.742 176.094 -0.549 0.000 1.042 204 V CA 2.212 64.120 62.300 -0.653 0.000 1.000 204 V CB -1.429 29.861 31.823 -0.890 0.000 0.637 204 V HN 0.484 nan 8.190 nan 0.000 0.446 205 R N 1.272 121.440 120.500 -0.553 0.000 2.371 205 R HA -0.125 4.221 4.340 0.010 0.000 0.226 205 R C 1.903 177.999 176.300 -0.340 0.000 1.132 205 R CA 1.481 57.267 56.100 -0.522 0.000 1.027 205 R CB -0.545 29.433 30.300 -0.537 0.000 0.848 205 R HN 0.670 nan 8.270 nan 0.000 0.479 206 N N 0.151 118.708 118.700 -0.239 0.000 2.420 206 N HA 0.013 4.759 4.740 0.010 0.000 0.185 206 N C 1.761 177.196 175.510 -0.126 0.000 1.033 206 N CA 0.440 53.446 53.050 -0.072 0.000 0.879 206 N CB -0.067 38.477 38.487 0.095 0.000 1.071 206 N HN -0.033 nan 8.380 nan 0.000 0.437 207 I N 1.926 122.305 120.570 -0.318 0.000 2.065 207 I HA -0.268 3.907 4.170 0.010 0.000 0.236 207 I C 2.382 178.332 176.117 -0.278 0.000 1.028 207 I CA 1.151 62.157 61.300 -0.491 0.000 1.299 207 I CB -1.379 36.318 38.000 -0.506 0.000 1.015 207 I HN -0.130 nan 8.210 nan 0.000 0.396 208 V N 1.242 120.975 119.914 -0.301 0.000 2.215 208 V HA -0.321 3.805 4.120 0.010 0.000 0.249 208 V C 2.716 178.743 176.094 -0.112 0.000 1.054 208 V CA 2.520 64.680 62.300 -0.233 0.000 1.012 208 V CB -1.739 29.824 31.823 -0.433 0.000 0.639 208 V HN 0.640 nan 8.190 nan 0.000 0.448 209 G N -0.325 108.404 108.800 -0.118 0.000 2.816 209 G HA2 -0.404 3.562 3.960 0.010 0.000 0.229 209 G HA3 -0.404 3.562 3.960 0.010 0.000 0.229 209 G C 1.753 176.723 174.900 0.116 0.000 1.158 209 G CA 1.981 47.089 45.100 0.013 0.000 0.761 209 G HN 0.555 nan 8.290 nan 0.000 0.636 210 S N 0.215 116.007 115.700 0.152 0.000 2.357 210 S HA 0.092 4.568 4.470 0.010 0.000 0.221 210 S C 2.250 177.017 174.600 0.277 0.000 1.031 210 S CA 0.783 59.181 58.200 0.329 0.000 0.982 210 S CB -0.346 63.024 63.200 0.284 0.000 0.853 210 S HN 0.300 nan 8.310 nan 0.000 0.458 211 L N 1.275 122.563 121.223 0.108 0.000 2.211 211 L HA -0.200 4.146 4.340 0.010 0.000 0.216 211 L C 2.316 179.206 176.870 0.033 0.000 1.092 211 L CA 1.123 55.994 54.840 0.052 0.000 0.767 211 L CB -0.356 41.673 42.059 -0.050 0.000 0.894 211 L HN 0.412 nan 8.230 nan 0.000 0.437 212 M N -1.633 117.980 119.600 0.022 0.000 2.200 212 M HA -0.152 4.334 4.480 0.010 0.000 0.265 212 M C 2.042 178.350 176.300 0.013 0.000 1.066 212 M CA 1.209 56.459 55.300 -0.084 0.000 1.127 212 M CB -0.422 32.125 32.600 -0.088 0.000 1.379 212 M HN 0.177 nan 8.290 nan 0.000 0.420 213 E N 0.409 120.688 120.200 0.132 0.000 2.085 213 E HA -0.139 4.217 4.350 0.010 0.000 0.194 213 E C 2.194 178.824 176.600 0.050 0.000 0.994 213 E CA 1.272 57.738 56.400 0.110 0.000 0.801 213 E CB -0.471 29.276 29.700 0.078 0.000 0.743 213 E HN 0.349 nan 8.360 nan 0.000 0.453 214 V N 0.772 120.737 119.914 0.086 0.000 2.343 214 V HA -0.170 3.955 4.120 0.010 0.000 0.247 214 V C 2.370 178.416 176.094 -0.080 0.000 1.051 214 V CA 1.939 64.252 62.300 0.022 0.000 1.036 214 V CB -0.991 30.883 31.823 0.084 0.000 0.654 214 V HN 0.322 nan 8.190 nan 0.000 0.451 215 G N -0.846 107.928 108.800 -0.043 0.000 2.679 215 G HA2 0.085 4.051 3.960 0.010 0.000 0.212 215 G HA3 0.085 4.051 3.960 0.010 0.000 0.212 215 G C 1.210 176.147 174.900 0.061 0.000 1.137 215 G CA 0.730 45.803 45.100 -0.045 0.000 0.787 215 G HN 0.630 nan 8.290 nan 0.000 0.534 216 A N -0.437 122.441 122.820 0.097 0.000 2.430 216 A HA 0.444 4.770 4.320 0.010 0.000 0.243 216 A C 0.877 178.629 177.584 0.281 0.000 1.254 216 A CA 0.167 52.344 52.037 0.233 0.000 0.914 216 A CB -0.196 18.967 19.000 0.272 0.000 0.998 216 A HN 0.397 nan 8.150 nan 0.000 0.515 217 H N -0.813 118.275 119.070 0.030 0.000 2.822 217 H HA -0.185 4.377 4.556 0.010 0.000 0.295 217 H C 0.829 176.142 175.328 -0.024 0.000 1.151 217 H CA 1.248 57.299 56.048 0.006 0.000 1.151 217 H CB -2.240 27.529 29.762 0.012 0.000 1.343 217 H HN 0.745 nan 8.280 nan 0.000 0.382 218 N N -0.168 118.550 118.700 0.031 0.000 2.336 218 N HA 0.021 4.767 4.740 0.010 0.000 0.189 218 N C -0.042 175.356 175.510 -0.187 0.000 1.113 218 N CA 0.115 53.137 53.050 -0.047 0.000 0.858 218 N CB 0.428 38.896 38.487 -0.031 0.000 0.970 218 N HN 0.252 nan 8.380 nan 0.000 0.471 219 Q N -0.238 119.443 119.800 -0.198 0.000 2.522 219 Q HA 0.338 4.684 4.340 0.010 0.000 0.285 219 Q C -2.645 173.275 176.000 -0.134 0.000 0.982 219 Q CA -1.417 54.189 55.803 -0.329 0.000 0.805 219 Q CB 2.385 30.718 28.738 -0.675 0.000 1.457 219 Q HN -0.047 nan 8.270 nan 0.000 0.394 220 P HA 0.194 nan 4.420 nan 0.000 0.289 220 P C -0.012 177.335 177.300 0.078 0.000 1.299 220 P CA -0.022 63.086 63.100 0.014 0.000 0.766 220 P CB 1.315 33.042 31.700 0.046 0.000 1.226 221 E N -0.304 119.935 120.200 0.065 0.000 2.060 221 E HA -0.090 4.266 4.350 0.010 0.000 0.189 221 E C 2.121 178.800 176.600 0.131 0.000 0.974 221 E CA 1.401 57.850 56.400 0.081 0.000 0.808 221 E CB -0.385 29.339 29.700 0.040 0.000 0.768 221 E HN 0.481 nan 8.360 nan 0.000 0.453 222 S N 0.940 116.710 115.700 0.118 0.000 2.402 222 S HA -0.242 4.234 4.470 0.010 0.000 0.233 222 S C 1.675 176.374 174.600 0.164 0.000 1.030 222 S CA 0.930 59.197 58.200 0.113 0.000 1.003 222 S CB -0.824 62.429 63.200 0.089 0.000 0.813 222 S HN 0.445 nan 8.310 nan 0.000 0.477 223 W N 2.494 123.805 121.300 0.018 0.000 2.255 223 W HA -0.268 4.399 4.660 0.011 0.000 0.318 223 W C 1.739 178.288 176.519 0.051 0.000 1.277 223 W CA 1.481 58.841 57.345 0.025 0.000 1.286 223 W CB -0.707 28.769 29.460 0.026 0.000 1.132 223 W HN 0.296 nan 8.180 nan 0.000 0.504 224 I N 0.018 120.632 120.570 0.074 0.000 2.045 224 I HA -0.392 3.784 4.170 0.010 0.000 0.233 224 I C 2.600 178.685 176.117 -0.053 0.000 1.048 224 I CA 2.008 63.292 61.300 -0.026 0.000 1.313 224 I CB -1.393 36.653 38.000 0.077 0.000 1.043 224 I HN 0.054 nan 8.210 nan 0.000 0.393 225 A N 0.252 123.070 122.820 -0.005 0.000 2.042 225 A HA -0.267 4.059 4.320 0.010 0.000 0.222 225 A C 2.105 179.632 177.584 -0.095 0.000 1.167 225 A CA 2.008 54.027 52.037 -0.031 0.000 0.649 225 A CB -0.743 18.250 19.000 -0.010 0.000 0.809 225 A HN 0.573 nan 8.150 nan 0.000 0.457 226 E N -0.165 119.968 120.200 -0.112 0.000 2.017 226 E HA -0.162 4.194 4.350 0.010 0.000 0.193 226 E C 1.985 178.433 176.600 -0.253 0.000 0.997 226 E CA 1.278 57.597 56.400 -0.135 0.000 0.804 226 E CB -0.381 29.280 29.700 -0.064 0.000 0.757 226 E HN 0.651 nan 8.360 nan 0.000 0.448 227 L N 0.774 121.732 121.223 -0.441 0.000 1.971 227 L HA -0.247 4.099 4.340 0.010 0.000 0.215 227 L C 2.672 179.215 176.870 -0.544 0.000 1.072 227 L CA 0.819 55.312 54.840 -0.578 0.000 0.758 227 L CB -0.720 40.816 42.059 -0.871 0.000 0.889 227 L HN 0.201 nan 8.230 nan 0.000 0.433 228 L N 0.672 121.609 121.223 -0.476 0.000 1.976 228 L HA -0.275 4.071 4.340 0.010 0.000 0.223 228 L C 2.620 179.293 176.870 -0.329 0.000 1.081 228 L CA 2.406 57.018 54.840 -0.380 0.000 0.784 228 L CB -1.079 40.906 42.059 -0.123 0.000 0.896 228 L HN 0.193 nan 8.230 nan 0.000 0.438 229 A N -0.612 122.064 122.820 -0.240 0.000 1.986 229 A HA -0.111 4.214 4.320 0.010 0.000 0.220 229 A C 2.390 179.860 177.584 -0.191 0.000 1.171 229 A CA 1.991 53.912 52.037 -0.195 0.000 0.640 229 A CB -1.292 17.629 19.000 -0.133 0.000 0.811 229 A HN 0.752 nan 8.150 nan 0.000 0.451 230 A N -0.716 121.975 122.820 -0.215 0.000 2.121 230 A HA 0.046 4.372 4.320 0.010 0.000 0.218 230 A C 1.051 178.521 177.584 -0.190 0.000 1.154 230 A CA 1.045 52.971 52.037 -0.184 0.000 0.679 230 A CB -0.507 18.378 19.000 -0.193 0.000 0.795 230 A HN 0.553 nan 8.150 nan 0.000 0.458 231 K N 0.413 120.667 120.400 -0.244 0.000 4.418 231 K HA -0.175 4.151 4.320 0.010 0.000 0.285 231 K C -0.858 175.635 176.600 -0.179 0.000 0.874 231 K CA 0.988 57.142 56.287 -0.221 0.000 0.844 231 K CB -1.283 31.111 32.500 -0.177 0.000 1.691 231 K HN 0.672 nan 8.250 nan 0.000 0.433 232 D N 0.100 120.374 120.400 -0.210 0.000 2.633 232 D HA 0.077 4.722 4.640 0.010 0.000 0.198 232 D C 0.386 176.582 176.300 -0.174 0.000 1.273 232 D CA -0.635 53.273 54.000 -0.154 0.000 0.830 232 D CB 1.057 41.785 40.800 -0.119 0.000 1.771 232 D HN 0.079 nan 8.370 nan 0.000 0.547 233 R N 1.812 122.240 120.500 -0.120 0.000 2.088 233 R HA -0.048 4.298 4.340 0.010 0.000 0.232 233 R C 0.349 176.607 176.300 -0.070 0.000 1.136 233 R CA 1.435 57.478 56.100 -0.094 0.000 0.926 233 R CB -0.952 29.325 30.300 -0.037 0.000 0.837 233 R HN 0.551 nan 8.270 nan 0.000 0.429 234 T N 1.656 116.187 114.554 -0.039 0.000 3.121 234 T HA 0.236 4.592 4.350 0.010 0.000 0.256 234 T C 0.711 175.406 174.700 -0.007 0.000 0.942 234 T CA 0.067 62.162 62.100 -0.008 0.000 1.158 234 T CB 0.212 69.079 68.868 -0.000 0.000 0.963 234 T HN 0.293 nan 8.240 nan 0.000 0.660 235 L N 0.570 121.798 121.223 0.010 0.000 4.451 235 L HA 0.316 4.662 4.340 0.010 0.000 0.483 235 L C 0.465 177.395 176.870 0.100 0.000 0.849 235 L CA 0.359 55.226 54.840 0.046 0.000 2.090 235 L CB -0.566 41.468 42.059 -0.042 0.000 2.430 235 L HN 0.631 nan 8.230 nan 0.000 0.555 236 A N 0.659 123.478 122.820 -0.003 0.000 2.312 236 A HA 0.861 5.187 4.320 0.010 0.000 0.326 236 A C 0.562 178.288 177.584 0.237 0.000 1.172 236 A CA 0.123 52.160 52.037 -0.001 0.000 0.821 236 A CB 0.738 19.643 19.000 -0.158 0.000 1.166 236 A HN 0.498 nan 8.150 nan 0.000 0.493 237 A N 1.327 124.433 122.820 0.476 0.000 2.586 237 A HA 0.464 4.789 4.320 0.010 0.000 0.231 237 A C 1.154 178.858 177.584 0.200 0.000 1.055 237 A CA 0.401 52.643 52.037 0.341 0.000 0.756 237 A CB -0.563 18.655 19.000 0.364 0.000 0.988 237 A HN 2.375 nan 8.150 nan 0.000 0.509 238 A N 2.157 125.064 122.820 0.146 0.000 2.504 238 A HA 0.403 4.729 4.320 0.010 0.000 0.257 238 A C 1.131 178.766 177.584 0.085 0.000 1.136 238 A CA 0.837 52.936 52.037 0.103 0.000 0.823 238 A CB -0.817 18.232 19.000 0.082 0.000 1.085 238 A HN 1.118 nan 8.150 nan 0.000 0.521 239 T N -0.093 114.493 114.554 0.053 0.000 2.667 239 T HA 0.472 4.828 4.350 0.010 0.000 0.305 239 T C 0.396 175.072 174.700 -0.040 0.000 1.022 239 T CA 0.538 62.630 62.100 -0.012 0.000 0.995 239 T CB 0.387 69.232 68.868 -0.038 0.000 1.026 239 T HN 1.282 nan 8.240 nan 0.000 0.527 240 A N 0.525 123.266 122.820 -0.132 0.000 2.350 240 A HA 0.536 4.862 4.320 0.010 0.000 0.324 240 A C -0.119 177.435 177.584 -0.050 0.000 1.118 240 A CA -0.926 51.060 52.037 -0.084 0.000 0.783 240 A CB 0.666 19.515 19.000 -0.250 0.000 1.236 240 A HN 0.703 nan 8.150 nan 0.000 0.457 241 K N 1.519 121.967 120.400 0.081 0.000 2.491 241 K HA 0.084 4.410 4.320 0.010 0.000 0.279 241 K C 1.248 177.901 176.600 0.088 0.000 1.026 241 K CA 0.540 56.869 56.287 0.071 0.000 1.070 241 K CB 0.699 33.255 32.500 0.093 0.000 0.887 241 K HN 0.767 nan 8.250 nan 0.000 0.481 242 A N 4.312 127.122 122.820 -0.017 0.000 2.070 242 A HA -0.168 4.158 4.320 0.010 0.000 0.220 242 A C 1.101 178.637 177.584 -0.080 0.000 1.159 242 A CA 1.122 53.125 52.037 -0.058 0.000 0.656 242 A CB -0.343 18.604 19.000 -0.089 0.000 0.800 242 A HN 0.847 nan 8.150 nan 0.000 0.453 243 E N -0.552 119.623 120.200 -0.041 0.000 2.452 243 E HA 0.054 4.410 4.350 0.010 0.000 0.209 243 E C 0.916 177.451 176.600 -0.107 0.000 1.228 243 E CA 0.248 56.613 56.400 -0.059 0.000 0.968 243 E CB -0.483 29.231 29.700 0.025 0.000 0.947 243 E HN 0.617 nan 8.360 nan 0.000 0.564 244 G N 0.492 109.166 108.800 -0.210 0.000 4.163 244 G HA2 0.006 3.972 3.960 0.010 0.000 0.210 244 G HA3 0.006 3.972 3.960 0.010 0.000 0.210 244 G C -0.427 174.433 174.900 -0.066 0.000 1.036 244 G CA -0.653 44.325 45.100 -0.203 0.000 0.844 244 G HN 0.138 nan 8.290 nan 0.000 0.428 245 L N 1.881 123.088 121.223 -0.026 0.000 2.315 245 L HA 0.679 5.025 4.340 0.010 0.000 0.283 245 L C -1.366 175.509 176.870 0.009 0.000 1.089 245 L CA -1.435 53.508 54.840 0.171 0.000 0.833 245 L CB -0.299 41.773 42.059 0.022 0.000 1.170 245 L HN 0.105 nan 8.230 nan 0.000 0.442 246 Y N 5.483 125.852 120.300 0.114 0.000 2.334 246 Y HA 0.373 4.929 4.550 0.010 0.000 0.336 246 Y C -0.168 175.806 175.900 0.124 0.000 0.960 246 Y CA -0.980 57.175 58.100 0.093 0.000 1.164 246 Y CB 1.571 40.068 38.460 0.061 0.000 1.155 246 Y HN 0.499 nan 8.280 nan 0.000 0.478 247 L N 6.163 127.477 121.223 0.150 0.000 2.462 247 L HA 0.134 4.480 4.340 0.010 0.000 0.283 247 L C 0.666 177.437 176.870 -0.165 0.000 1.166 247 L CA 0.143 54.835 54.840 -0.247 0.000 0.964 247 L CB -0.391 41.492 42.059 -0.294 0.000 1.294 247 L HN 0.645 nan 8.230 nan 0.000 0.449 248 V N 2.208 122.057 119.914 -0.107 0.000 2.719 248 V HA 0.504 4.630 4.120 0.010 0.000 0.252 248 V C 0.949 177.018 176.094 -0.041 0.000 1.065 248 V CA 0.695 62.975 62.300 -0.034 0.000 1.086 248 V CB -1.382 30.446 31.823 0.008 0.000 0.700 248 V HN 0.921 nan 8.190 nan 0.000 0.467 249 A N -0.793 121.973 122.820 -0.089 0.000 2.594 249 A HA 0.725 5.051 4.320 0.010 0.000 0.296 249 A C -1.112 176.441 177.584 -0.052 0.000 1.056 249 A CA -0.261 51.761 52.037 -0.025 0.000 0.693 249 A CB 1.538 20.551 19.000 0.021 0.000 1.278 249 A HN 0.387 nan 8.150 nan 0.000 0.408 250 V N 0.975 120.891 119.914 0.003 0.000 2.960 250 V HA 0.642 4.768 4.120 0.010 0.000 0.315 250 V C -0.818 175.222 176.094 -0.090 0.000 1.087 250 V CA -0.860 61.399 62.300 -0.069 0.000 0.982 250 V CB 2.141 33.936 31.823 -0.046 0.000 1.039 250 V HN 0.885 nan 8.190 nan 0.000 0.437 251 D N 0.312 120.550 120.400 -0.270 0.000 2.252 251 D HA 0.649 5.295 4.640 0.010 0.000 0.245 251 D C -1.538 174.488 176.300 -0.457 0.000 1.009 251 D CA 0.039 53.916 54.000 -0.204 0.000 0.870 251 D CB 2.365 43.100 40.800 -0.108 0.000 1.251 251 D HN 0.482 nan 8.370 nan 0.000 0.460 252 Y N -0.435 119.952 120.300 0.146 0.000 2.571 252 Y HA 0.292 4.846 4.550 0.008 0.000 0.341 252 Y C -2.135 173.910 175.900 0.242 0.000 1.076 252 Y CA -2.010 56.232 58.100 0.236 0.000 1.029 252 Y CB 1.342 40.016 38.460 0.357 0.000 1.308 252 Y HN 0.091 nan 8.280 nan 0.000 0.461 253 P HA -0.001 nan 4.420 nan 0.000 0.262 253 P C 0.323 177.734 177.300 0.184 0.000 1.182 253 P CA 0.367 63.628 63.100 0.268 0.000 0.761 253 P CB 0.761 32.587 31.700 0.211 0.000 0.795 254 D N 2.721 123.166 120.400 0.075 0.000 2.228 254 D HA -0.187 4.459 4.640 0.010 0.000 0.203 254 D C 1.847 178.134 176.300 -0.022 0.000 0.988 254 D CA 1.197 55.216 54.000 0.032 0.000 0.864 254 D CB 0.092 40.894 40.800 0.004 0.000 0.928 254 D HN 0.524 nan 8.370 nan 0.000 0.469 255 R N -0.076 120.360 120.500 -0.107 0.000 2.091 255 R HA -0.194 4.151 4.340 0.010 0.000 0.238 255 R C 2.076 178.258 176.300 -0.197 0.000 1.136 255 R CA 1.319 57.301 56.100 -0.196 0.000 0.959 255 R CB -1.043 29.069 30.300 -0.312 0.000 0.856 255 R HN 0.195 nan 8.270 nan 0.000 0.437 256 Y N 1.222 121.539 120.300 0.030 0.000 2.293 256 Y HA -0.082 4.474 4.550 0.011 0.000 0.291 256 Y C 0.074 175.905 175.900 -0.114 0.000 1.137 256 Y CA 1.109 59.188 58.100 -0.036 0.000 1.202 256 Y CB -0.660 37.809 38.460 0.014 0.000 0.990 256 Y HN 0.305 nan 8.280 nan 0.000 0.537 257 D N -0.184 120.247 120.400 0.051 0.000 4.478 257 D HA -0.192 4.454 4.640 0.010 0.000 0.238 257 D C -1.295 174.928 176.300 -0.128 0.000 1.056 257 D CA 0.363 54.340 54.000 -0.038 0.000 1.245 257 D CB -0.920 39.842 40.800 -0.063 0.000 0.794 257 D HN 0.223 nan 8.370 nan 0.000 0.394 258 L N 4.200 125.331 121.223 -0.154 0.000 2.362 258 L HA 0.664 5.009 4.340 0.010 0.000 0.271 258 L C -1.542 175.071 176.870 -0.428 0.000 1.002 258 L CA -1.994 52.632 54.840 -0.357 0.000 0.818 258 L CB 1.968 43.842 42.059 -0.309 0.000 1.298 258 L HN 0.288 nan 8.230 nan 0.000 0.420 259 P HA 0.029 nan 4.420 nan 0.000 0.264 259 P C -1.392 175.614 177.300 -0.490 0.000 1.193 259 P CA -0.036 62.664 63.100 -0.666 0.000 0.763 259 P CB 0.322 31.428 31.700 -0.989 0.000 0.810 260 K N 4.811 125.079 120.400 -0.220 0.000 2.473 260 K HA 0.359 4.685 4.320 0.010 0.000 0.246 260 K C -1.517 175.073 176.600 -0.017 0.000 1.011 260 K CA -1.327 54.915 56.287 -0.075 0.000 0.984 260 K CB 1.127 33.605 32.500 -0.036 0.000 1.250 260 K HN 0.480 nan 8.250 nan 0.000 0.454 261 P HA 0.466 nan 4.420 nan 0.000 0.332 261 P C -2.603 174.741 177.300 0.074 0.000 1.298 261 P CA -1.352 61.796 63.100 0.081 0.000 0.755 261 P CB -0.133 31.669 31.700 0.169 0.000 1.465 262 P HA 0.281 nan 4.420 nan 0.000 0.276 262 P C 0.560 177.887 177.300 0.045 0.000 1.252 262 P CA -0.226 62.901 63.100 0.045 0.000 0.802 262 P CB 0.403 32.124 31.700 0.036 0.000 1.035 263 M N -1.039 118.572 119.600 0.019 0.000 2.669 263 M HA 0.297 4.783 4.480 0.010 0.000 0.248 263 M C 1.312 177.588 176.300 -0.040 0.000 1.382 263 M CA 0.673 55.977 55.300 0.007 0.000 1.158 263 M CB -0.651 31.957 32.600 0.013 0.000 1.371 263 M HN 0.419 nan 8.290 nan 0.000 0.540 264 G N 2.460 111.222 108.800 -0.063 0.000 2.665 264 G HA2 -0.290 3.676 3.960 0.010 0.000 0.326 264 G HA3 -0.290 3.676 3.960 0.010 0.000 0.326 264 G C -2.217 172.553 174.900 -0.216 0.000 1.231 264 G CA 0.457 45.475 45.100 -0.137 0.000 0.992 264 G HN 0.467 nan 8.290 nan 0.000 0.549 265 P HA 0.374 nan 4.420 nan 0.000 0.274 265 P C 1.236 178.318 177.300 -0.363 0.000 1.260 265 P CA 0.516 63.412 63.100 -0.340 0.000 0.793 265 P CB 0.687 32.061 31.700 -0.544 0.000 1.048 266 L N -1.768 119.247 121.223 -0.347 0.000 6.223 266 L HA -0.324 4.022 4.340 0.010 0.000 0.053 266 L C 2.108 178.744 176.870 -0.389 0.000 2.244 266 L CA 1.808 56.320 54.840 -0.547 0.000 1.647 266 L CB -2.909 38.560 42.059 -0.983 0.000 2.769 266 L HN 0.373 nan 8.230 nan 0.000 1.016 267 F N -0.046 119.828 119.950 -0.127 0.000 2.234 267 F HA 0.142 4.676 4.527 0.011 0.000 0.296 267 F C 1.778 177.504 175.800 -0.123 0.000 1.089 267 F CA -0.165 57.769 58.000 -0.109 0.000 1.343 267 F CB -0.569 38.364 39.000 -0.112 0.000 1.040 267 F HN 0.158 nan 8.300 nan 0.000 0.498 268 L N 1.276 122.458 121.223 -0.069 0.000 2.862 268 L HA -0.120 4.226 4.340 0.010 0.000 0.297 268 L C 0.841 177.675 176.870 -0.060 0.000 1.190 268 L CA -0.194 54.564 54.840 -0.137 0.000 0.902 268 L CB -0.646 41.267 42.059 -0.242 0.000 1.236 268 L HN 0.205 nan 8.230 nan 0.000 0.485 269 A N 4.336 127.143 122.820 -0.021 0.000 2.327 269 A HA 0.228 4.554 4.320 0.010 0.000 0.255 269 A C 0.255 177.843 177.584 0.008 0.000 1.099 269 A CA -0.619 51.425 52.037 0.012 0.000 0.801 269 A CB 0.272 19.295 19.000 0.038 0.000 1.062 269 A HN 0.735 nan 8.150 nan 0.000 0.496 270 D N 0.000 120.411 120.400 0.018 0.000 6.856 270 D HA 0.000 4.646 4.640 0.010 0.000 0.175 270 D CA 0.000 54.012 54.000 0.020 0.000 0.868 270 D CB 0.000 40.811 40.800 0.018 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683