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 8fab_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELTQPPSVSV SPGQTARITc SANALPNQYA YWYQQKPGRA PVMVIYKDTQ DATA SEQUENCE RPSGIPQRFS SSTSGTTVTL TISGVQAEDE ADYYcQAWDN SASIFGGGTK DATA SEQUENCE LTVLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPIKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHRSYS cQVTHEGSTV DATA SEQUENCE EKTVAP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.618 176.600 0.030 0.000 1.382 3 E CA 0.000 56.419 56.400 0.032 0.000 0.976 3 E CB 0.000 29.713 29.700 0.022 0.000 0.812 4 L N 2.220 123.467 121.223 0.041 0.000 2.282 4 L HA 0.455 4.794 4.340 -0.001 0.000 0.288 4 L C -0.186 176.715 176.870 0.051 0.000 1.033 4 L CA -0.269 54.591 54.840 0.033 0.000 0.807 4 L CB 1.769 43.840 42.059 0.021 0.000 1.209 4 L HN -0.140 nan 8.230 nan 0.000 0.423 5 T N 3.067 117.649 114.554 0.047 0.000 2.767 5 T HA 0.479 4.829 4.350 -0.001 0.000 0.284 5 T C -0.373 174.370 174.700 0.072 0.000 0.973 5 T CA -0.577 61.557 62.100 0.057 0.000 0.996 5 T CB 1.332 70.227 68.868 0.045 0.000 0.927 5 T HN 0.500 nan 8.240 nan 0.000 0.456 6 Q N 2.433 122.283 119.800 0.083 0.000 2.423 6 Q HA 0.462 4.801 4.340 -0.001 0.000 0.278 6 Q C -2.536 173.509 176.000 0.075 0.000 1.097 6 Q CA -2.327 53.540 55.803 0.106 0.000 0.809 6 Q CB 2.042 30.862 28.738 0.137 0.000 1.391 6 Q HN 0.414 nan 8.270 nan 0.000 0.428 7 P HA 0.054 nan 4.420 nan 0.000 0.271 7 P C -2.163 175.154 177.300 0.027 0.000 1.218 7 P CA -1.040 62.081 63.100 0.035 0.000 0.780 7 P CB 0.787 32.500 31.700 0.022 0.000 0.901 8 P HA -0.108 nan 4.420 nan 0.000 0.216 8 P C 0.378 177.674 177.300 -0.006 0.000 1.150 8 P CA 1.338 64.442 63.100 0.006 0.000 0.837 8 P CB 0.179 31.881 31.700 0.003 0.000 0.786 9 S N -2.324 113.366 115.700 -0.018 0.000 2.596 9 S HA 0.592 5.061 4.470 -0.001 0.000 0.270 9 S C -1.125 173.451 174.600 -0.039 0.000 1.155 9 S CA -0.804 57.378 58.200 -0.030 0.000 0.827 9 S CB 2.100 65.267 63.200 -0.055 0.000 1.130 9 S HN -0.157 nan 8.310 nan 0.000 0.467 10 V N 1.747 121.635 119.914 -0.042 0.000 2.841 10 V HA 0.855 4.974 4.120 -0.001 0.000 0.310 10 V C -0.636 175.421 176.094 -0.063 0.000 1.090 10 V CA -0.414 61.853 62.300 -0.055 0.000 0.930 10 V CB 2.194 33.982 31.823 -0.059 0.000 1.014 10 V HN 1.260 nan 8.190 nan 0.000 0.425 11 S N 3.091 118.749 115.700 -0.070 0.000 2.521 11 S HA 0.945 5.414 4.470 -0.001 0.000 0.295 11 S C -0.868 173.705 174.600 -0.045 0.000 1.098 11 S CA -0.681 57.481 58.200 -0.063 0.000 0.999 11 S CB 1.823 64.967 63.200 -0.094 0.000 1.034 11 S HN 1.244 nan 8.310 nan 0.000 0.483 12 V N -0.460 119.437 119.914 -0.028 0.000 3.078 12 V HA 0.788 4.907 4.120 -0.001 0.000 0.311 12 V C -0.044 176.050 176.094 -0.001 0.000 1.138 12 V CA -0.957 61.327 62.300 -0.027 0.000 1.007 12 V CB 1.313 33.106 31.823 -0.051 0.000 1.045 12 V HN 0.884 nan 8.190 nan 0.000 0.432 13 S N 2.314 118.013 115.700 -0.001 0.000 2.617 13 S HA 0.536 5.006 4.470 -0.001 0.000 0.269 13 S C -2.501 172.101 174.600 0.002 0.000 1.292 13 S CA -0.701 57.507 58.200 0.013 0.000 1.010 13 S CB 0.711 63.916 63.200 0.009 0.000 0.944 13 S HN 0.805 nan 8.310 nan 0.000 0.536 14 P HA 0.155 nan 4.420 nan 0.000 0.264 14 P C 0.938 178.230 177.300 -0.013 0.000 1.183 14 P CA 0.990 64.091 63.100 0.002 0.000 0.763 14 P CB 0.096 31.803 31.700 0.012 0.000 0.807 15 G N 1.202 109.987 108.800 -0.026 0.000 2.234 15 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 15 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 15 G C 0.267 175.140 174.900 -0.044 0.000 0.987 15 G CA -0.101 44.979 45.100 -0.033 0.000 0.625 15 G HN 0.571 nan 8.290 nan 0.000 0.532 16 Q N 0.109 119.881 119.800 -0.047 0.000 2.237 16 Q HA 0.565 4.904 4.340 -0.001 0.000 0.219 16 Q C -0.104 175.847 176.000 -0.083 0.000 0.999 16 Q CA 0.092 55.861 55.803 -0.056 0.000 0.959 16 Q CB 0.702 29.412 28.738 -0.047 0.000 1.173 16 Q HN 0.193 nan 8.270 nan 0.000 0.527 17 T N 1.066 115.566 114.554 -0.090 0.000 2.744 17 T HA 0.485 4.834 4.350 -0.001 0.000 0.291 17 T C -0.753 173.867 174.700 -0.133 0.000 0.957 17 T CA -0.497 61.531 62.100 -0.120 0.000 1.002 17 T CB 0.833 69.639 68.868 -0.104 0.000 0.919 17 T HN 0.564 nan 8.240 nan 0.000 0.468 18 A N 4.591 127.304 122.820 -0.179 0.000 2.301 18 A HA 0.711 5.031 4.320 -0.001 0.000 0.312 18 A C 0.100 177.553 177.584 -0.219 0.000 1.182 18 A CA -0.776 51.148 52.037 -0.188 0.000 0.826 18 A CB 0.618 19.484 19.000 -0.223 0.000 1.134 18 A HN 0.818 nan 8.150 nan 0.000 0.501 19 R N 1.686 122.078 120.500 -0.179 0.000 2.480 19 R HA 0.599 4.938 4.340 -0.001 0.000 0.306 19 R C -1.466 174.736 176.300 -0.163 0.000 0.958 19 R CA -0.322 55.670 56.100 -0.180 0.000 0.861 19 R CB 1.858 32.086 30.300 -0.120 0.000 1.171 19 R HN 0.687 nan 8.270 nan 0.000 0.445 20 I N 2.385 122.828 120.570 -0.212 0.000 2.418 20 I HA 0.248 4.418 4.170 -0.001 0.000 0.287 20 I C 0.398 176.521 176.117 0.009 0.000 1.008 20 I CA -0.745 60.484 61.300 -0.119 0.000 1.104 20 I CB 2.204 40.091 38.000 -0.189 0.000 1.264 20 I HN 0.618 nan 8.210 nan 0.000 0.438 21 T N 1.632 116.256 114.554 0.116 0.000 2.918 21 T HA 0.553 4.902 4.350 -0.001 0.000 0.283 21 T C -0.476 174.403 174.700 0.298 0.000 1.001 21 T CA -0.718 61.497 62.100 0.191 0.000 1.041 21 T CB 1.969 70.895 68.868 0.097 0.000 1.028 21 T HN 0.696 nan 8.240 nan 0.000 0.511 22 c N 1.878 120.638 118.600 0.265 0.000 2.642 22 c HA 0.755 5.324 4.570 -0.001 0.000 0.344 22 c C -0.767 173.374 174.090 0.085 0.000 1.110 22 c CA -0.267 56.153 56.329 0.152 0.000 1.298 22 c CB 0.421 42.947 42.510 0.027 0.000 1.827 22 c HN 1.045 nan 8.230 nan 0.000 0.467 23 S N 2.919 118.651 115.700 0.053 0.000 2.548 23 S HA 1.016 5.485 4.470 -0.001 0.000 0.286 23 S C -0.685 173.927 174.600 0.018 0.000 1.098 23 S CA -0.179 58.042 58.200 0.035 0.000 0.930 23 S CB 1.807 65.028 63.200 0.036 0.000 1.070 23 S HN 1.680 nan 8.310 nan 0.000 0.480 24 A N 1.670 124.495 122.820 0.008 0.000 2.590 24 A HA 0.565 4.884 4.320 -0.001 0.000 0.294 24 A C -0.103 177.479 177.584 -0.003 0.000 1.046 24 A CA -0.755 51.284 52.037 0.003 0.000 0.684 24 A CB 0.495 19.493 19.000 -0.003 0.000 1.279 24 A HN 0.603 nan 8.150 nan 0.000 0.415 25 N N 0.800 119.498 118.700 -0.003 0.000 2.309 25 N HA -0.070 4.669 4.740 -0.001 0.000 0.182 25 N C 1.587 177.088 175.510 -0.016 0.000 1.018 25 N CA 1.525 54.570 53.050 -0.008 0.000 0.876 25 N CB -0.149 38.334 38.487 -0.006 0.000 0.972 25 N HN 0.831 nan 8.380 nan 0.000 0.434 26 A N 0.094 122.903 122.820 -0.019 0.000 2.208 26 A HA 0.068 4.388 4.320 -0.001 0.000 0.209 26 A C 1.959 179.519 177.584 -0.040 0.000 1.161 26 A CA 0.168 52.188 52.037 -0.028 0.000 0.782 26 A CB -0.222 18.762 19.000 -0.025 0.000 0.816 26 A HN 0.097 nan 8.150 nan 0.000 0.477 27 L N 0.021 121.222 121.223 -0.037 0.000 2.217 27 L HA 0.047 4.387 4.340 -0.001 0.000 0.211 27 L C -0.874 175.957 176.870 -0.065 0.000 1.107 27 L CA 1.346 56.157 54.840 -0.050 0.000 0.783 27 L CB -1.033 41.005 42.059 -0.035 0.000 0.919 27 L HN 0.118 nan 8.230 nan 0.000 0.442 28 P HA -0.155 nan 4.420 nan 0.000 0.217 28 P C 0.644 177.883 177.300 -0.103 0.000 1.148 28 P CA 1.416 64.475 63.100 -0.068 0.000 0.834 28 P CB -0.013 31.658 31.700 -0.049 0.000 0.783 29 N N -1.480 117.160 118.700 -0.099 0.000 2.235 29 N HA 0.082 4.821 4.740 -0.001 0.000 0.209 29 N C 0.303 175.718 175.510 -0.158 0.000 1.122 29 N CA 0.346 53.325 53.050 -0.120 0.000 0.845 29 N CB 0.365 38.804 38.487 -0.080 0.000 1.004 29 N HN 0.378 nan 8.380 nan 0.000 0.499 30 Q N -0.557 119.140 119.800 -0.173 0.000 2.451 30 Q HA 0.362 4.701 4.340 -0.001 0.000 0.281 30 Q C -1.271 174.595 176.000 -0.225 0.000 1.099 30 Q CA -0.745 54.959 55.803 -0.165 0.000 0.806 30 Q CB 1.802 30.496 28.738 -0.074 0.000 1.419 30 Q HN 0.068 nan 8.270 nan 0.000 0.427 31 Y N 0.396 120.639 120.300 -0.096 0.000 2.313 31 Y HA 0.524 5.073 4.550 -0.001 0.000 0.332 31 Y C 0.140 175.866 175.900 -0.290 0.000 1.071 31 Y CA -0.421 57.540 58.100 -0.231 0.000 1.169 31 Y CB 1.337 39.612 38.460 -0.308 0.000 1.192 31 Y HN 0.623 nan 8.280 nan 0.000 0.487 32 A N 3.740 126.426 122.820 -0.223 0.000 2.306 32 A HA 0.809 5.128 4.320 -0.001 0.000 0.330 32 A C -1.768 175.479 177.584 -0.561 0.000 1.146 32 A CA -0.500 51.373 52.037 -0.274 0.000 0.827 32 A CB 0.549 19.413 19.000 -0.226 0.000 1.178 32 A HN 0.702 nan 8.150 nan 0.000 0.490 33 Y N -1.260 118.892 120.300 -0.246 0.000 2.524 33 Y HA 0.570 5.119 4.550 -0.001 0.000 0.347 33 Y C -0.968 174.690 175.900 -0.403 0.000 1.005 33 Y CA -0.348 57.607 58.100 -0.242 0.000 1.025 33 Y CB 1.934 40.286 38.460 -0.181 0.000 1.275 33 Y HN 0.783 nan 8.280 nan 0.000 0.460 34 W N 1.726 122.924 121.300 -0.169 0.000 2.819 34 W HA 0.656 5.315 4.660 -0.001 0.000 0.337 34 W C -1.630 174.681 176.519 -0.346 0.000 1.077 34 W CA -0.754 56.542 57.345 -0.081 0.000 1.226 34 W CB 1.469 30.972 29.460 0.072 0.000 1.419 34 W HN 0.317 nan 8.180 nan 0.000 0.502 35 Y N 1.257 121.887 120.300 0.549 0.000 2.462 35 Y HA 0.338 4.887 4.550 -0.001 0.000 0.346 35 Y C -0.037 176.041 175.900 0.296 0.000 0.976 35 Y CA -1.346 56.978 58.100 0.373 0.000 1.044 35 Y CB 2.036 40.689 38.460 0.323 0.000 1.230 35 Y HN 0.278 nan 8.280 nan 0.000 0.455 36 Q N 3.114 123.045 119.800 0.217 0.000 2.271 36 Q HA 0.354 4.693 4.340 -0.001 0.000 0.258 36 Q C -1.317 174.666 176.000 -0.027 0.000 0.936 36 Q CA -0.731 54.985 55.803 -0.145 0.000 0.909 36 Q CB 1.469 30.115 28.738 -0.153 0.000 1.253 36 Q HN 0.807 nan 8.270 nan 0.000 0.440 37 Q N 3.894 123.652 119.800 -0.070 0.000 2.303 37 Q HA 0.323 4.662 4.340 -0.001 0.000 0.267 37 Q C -1.433 174.561 176.000 -0.009 0.000 1.011 37 Q CA -0.523 55.294 55.803 0.023 0.000 0.740 37 Q CB 1.395 30.210 28.738 0.129 0.000 1.250 37 Q HN 0.523 nan 8.270 nan 0.000 0.458 38 K N 3.701 124.102 120.400 0.001 0.000 2.154 38 K HA 0.392 4.711 4.320 -0.001 0.000 0.264 38 K C -2.300 174.321 176.600 0.035 0.000 1.008 38 K CA -1.771 54.528 56.287 0.020 0.000 0.937 38 K CB 0.669 33.185 32.500 0.028 0.000 1.002 38 K HN 0.461 nan 8.250 nan 0.000 0.469 39 P HA -0.076 nan 4.420 nan 0.000 0.263 39 P C 0.505 177.826 177.300 0.036 0.000 1.195 39 P CA 0.728 63.858 63.100 0.050 0.000 0.762 39 P CB 0.699 32.438 31.700 0.065 0.000 0.799 40 G N 3.414 112.231 108.800 0.029 0.000 2.299 40 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.237 40 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.237 40 G C 0.377 175.283 174.900 0.010 0.000 1.027 40 G CA -0.180 44.931 45.100 0.018 0.000 0.619 40 G HN 0.579 nan 8.290 nan 0.000 0.513 41 R N 0.865 121.373 120.500 0.013 0.000 2.549 41 R HA 0.755 5.095 4.340 -0.001 0.000 0.267 41 R C 0.750 177.049 176.300 -0.002 0.000 1.045 41 R CA 0.092 56.196 56.100 0.007 0.000 1.115 41 R CB 0.916 31.224 30.300 0.013 0.000 1.121 41 R HN 0.574 nan 8.270 nan 0.000 0.543 42 A N 2.129 124.943 122.820 -0.009 0.000 2.332 42 A HA 0.411 4.730 4.320 -0.001 0.000 0.258 42 A C -2.102 175.479 177.584 -0.005 0.000 1.087 42 A CA -1.359 50.664 52.037 -0.023 0.000 0.802 42 A CB -0.254 18.731 19.000 -0.026 0.000 1.042 42 A HN 0.442 nan 8.150 nan 0.000 0.489 43 P HA 0.307 nan 4.420 nan 0.000 0.268 43 P C -0.951 176.414 177.300 0.108 0.000 1.208 43 P CA -0.046 63.085 63.100 0.052 0.000 0.777 43 P CB 0.521 32.214 31.700 -0.011 0.000 0.875 44 V N 3.186 123.207 119.914 0.178 0.000 2.656 44 V HA 0.333 4.452 4.120 -0.001 0.000 0.307 44 V C 0.095 176.349 176.094 0.267 0.000 1.051 44 V CA -0.785 61.614 62.300 0.165 0.000 0.893 44 V CB 1.890 33.752 31.823 0.066 0.000 0.999 44 V HN 0.580 nan 8.190 nan 0.000 0.426 45 M N 4.703 124.459 119.600 0.261 0.000 2.194 45 M HA 0.207 4.687 4.480 -0.001 0.000 0.347 45 M C 0.647 176.960 176.300 0.023 0.000 1.439 45 M CA -0.050 55.326 55.300 0.127 0.000 1.131 45 M CB 1.007 33.708 32.600 0.167 0.000 1.733 45 M HN 0.731 nan 8.290 nan 0.000 0.467 46 V N 4.359 124.266 119.914 -0.012 0.000 3.661 46 V HA 0.381 4.500 4.120 -0.001 0.000 0.271 46 V C 0.291 176.399 176.094 0.023 0.000 1.315 46 V CA 0.057 62.315 62.300 -0.070 0.000 1.072 46 V CB 0.316 32.005 31.823 -0.222 0.000 0.830 46 V HN 0.700 nan 8.190 nan 0.000 0.443 47 I N 0.528 121.162 120.570 0.106 0.000 2.644 47 I HA 0.454 4.623 4.170 -0.001 0.000 0.291 47 I C -1.690 174.532 176.117 0.175 0.000 1.180 47 I CA -0.741 60.659 61.300 0.167 0.000 1.040 47 I CB 2.249 40.423 38.000 0.291 0.000 1.255 47 I HN 0.273 nan 8.210 nan 0.000 0.422 48 Y N 6.071 126.379 120.300 0.014 0.000 2.364 48 Y HA 0.405 4.955 4.550 -0.001 0.000 0.340 48 Y C 0.375 176.126 175.900 -0.248 0.000 0.975 48 Y CA -0.800 57.297 58.100 -0.005 0.000 1.089 48 Y CB 1.200 39.693 38.460 0.055 0.000 1.192 48 Y HN 0.583 nan 8.280 nan 0.000 0.454 49 K N 6.548 126.212 120.400 -1.225 0.000 4.007 49 K HA -0.310 4.009 4.320 -0.001 0.000 0.279 49 K C -0.222 176.139 176.600 -0.398 0.000 0.919 49 K CA 1.094 56.746 56.287 -1.059 0.000 0.800 49 K CB -0.929 30.774 32.500 -1.328 0.000 1.572 49 K HN 1.019 nan 8.250 nan 0.000 0.443 50 D N -2.363 117.866 120.400 -0.284 0.000 3.475 50 D HA -0.246 4.394 4.640 -0.001 0.000 0.191 50 D C 1.059 177.374 176.300 0.025 0.000 1.523 50 D CA 2.903 56.871 54.000 -0.054 0.000 2.228 50 D CB -1.006 39.813 40.800 0.033 0.000 1.310 50 D HN 0.711 nan 8.370 nan 0.000 0.413 51 T N -3.038 111.519 114.554 0.005 0.000 3.130 51 T HA 0.195 4.545 4.350 -0.001 0.000 0.288 51 T C 0.381 175.109 174.700 0.048 0.000 0.936 51 T CA -0.080 62.044 62.100 0.041 0.000 0.897 51 T CB 1.034 69.924 68.868 0.036 0.000 1.178 51 T HN 0.256 nan 8.240 nan 0.000 0.543 52 Q N 1.770 121.600 119.800 0.050 0.000 2.257 52 Q HA 0.447 4.786 4.340 -0.001 0.000 0.255 52 Q C -0.500 175.570 176.000 0.117 0.000 0.920 52 Q CA -0.799 55.060 55.803 0.093 0.000 0.927 52 Q CB 1.234 30.061 28.738 0.148 0.000 1.229 52 Q HN 0.352 nan 8.270 nan 0.000 0.433 53 R N 4.824 125.377 120.500 0.089 0.000 2.221 53 R HA 0.390 4.729 4.340 -0.001 0.000 0.327 53 R C -2.319 174.013 176.300 0.053 0.000 1.033 53 R CA -1.490 54.656 56.100 0.076 0.000 0.887 53 R CB 0.667 31.009 30.300 0.069 0.000 1.057 53 R HN 0.455 nan 8.270 nan 0.000 0.455 54 P HA 0.020 nan 4.420 nan 0.000 0.269 54 P C -0.811 176.484 177.300 -0.009 0.000 1.215 54 P CA -0.102 62.995 63.100 -0.004 0.000 0.780 54 P CB 0.775 32.471 31.700 -0.007 0.000 0.898 55 S N 0.779 116.466 115.700 -0.021 0.000 2.533 55 S HA 0.387 4.856 4.470 -0.001 0.000 0.282 55 S C 1.367 175.960 174.600 -0.010 0.000 1.304 55 S CA 1.038 59.231 58.200 -0.012 0.000 1.063 55 S CB -0.183 63.007 63.200 -0.017 0.000 0.881 55 S HN 0.877 nan 8.310 nan 0.000 0.493 56 G N 2.642 111.441 108.800 -0.002 0.000 2.278 56 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.210 56 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.210 56 G C -0.002 174.896 174.900 -0.004 0.000 1.000 56 G CA -0.583 44.516 45.100 -0.002 0.000 0.635 56 G HN 0.568 nan 8.290 nan 0.000 0.495 57 I N 2.641 123.204 120.570 -0.013 0.000 2.365 57 I HA 0.346 4.515 4.170 -0.001 0.000 0.291 57 I C -1.797 174.345 176.117 0.042 0.000 1.004 57 I CA -2.548 58.730 61.300 -0.038 0.000 1.311 57 I CB 0.608 38.550 38.000 -0.096 0.000 1.401 57 I HN -0.112 nan 8.210 nan 0.000 0.491 58 P HA -0.054 nan 4.420 nan 0.000 0.264 58 P C 0.633 178.054 177.300 0.203 0.000 1.173 58 P CA 0.031 63.240 63.100 0.181 0.000 0.761 58 P CB 0.319 32.188 31.700 0.280 0.000 0.794 59 Q N 3.592 123.465 119.800 0.122 0.000 2.500 59 Q HA -0.177 4.162 4.340 -0.001 0.000 0.213 59 Q C 1.325 177.371 176.000 0.078 0.000 0.974 59 Q CA 0.827 56.685 55.803 0.092 0.000 0.918 59 Q CB -0.383 28.385 28.738 0.050 0.000 0.980 59 Q HN 0.493 nan 8.270 nan 0.000 0.505 60 R N -0.477 120.067 120.500 0.073 0.000 2.276 60 R HA 0.092 4.432 4.340 -0.001 0.000 0.203 60 R C -0.419 175.788 176.300 -0.154 0.000 1.017 60 R CA 0.038 56.102 56.100 -0.061 0.000 1.010 60 R CB -0.107 30.109 30.300 -0.140 0.000 0.900 60 R HN 0.051 nan 8.270 nan 0.000 0.469 61 F N 2.199 122.125 119.950 -0.039 0.000 2.410 61 F HA 0.286 4.812 4.527 -0.001 0.000 0.348 61 F C 0.571 176.330 175.800 -0.068 0.000 1.106 61 F CA -0.134 57.826 58.000 -0.067 0.000 1.163 61 F CB 1.570 40.550 39.000 -0.034 0.000 1.129 61 F HN 0.102 nan 8.300 nan 0.000 0.516 62 S N 1.208 116.924 115.700 0.026 0.000 2.638 62 S HA 0.815 5.284 4.470 -0.001 0.000 0.274 62 S C -0.951 173.623 174.600 -0.043 0.000 1.157 62 S CA -0.870 57.336 58.200 0.010 0.000 0.826 62 S CB 1.897 65.090 63.200 -0.012 0.000 1.139 62 S HN 0.581 nan 8.310 nan 0.000 0.474 63 S N 0.262 115.957 115.700 -0.009 0.000 2.546 63 S HA 0.866 5.335 4.470 -0.001 0.000 0.274 63 S C -1.049 173.571 174.600 0.033 0.000 1.121 63 S CA -0.149 58.048 58.200 -0.005 0.000 0.887 63 S CB 1.325 64.571 63.200 0.076 0.000 1.094 63 S HN 1.691 nan 8.310 nan 0.000 0.474 64 S N 1.812 117.537 115.700 0.043 0.000 2.627 64 S HA 0.794 5.263 4.470 -0.001 0.000 0.283 64 S C -1.009 173.628 174.600 0.062 0.000 1.127 64 S CA -0.793 57.432 58.200 0.042 0.000 0.863 64 S CB 1.464 64.673 63.200 0.015 0.000 1.121 64 S HN 0.659 nan 8.310 nan 0.000 0.479 65 T N 2.093 116.673 114.554 0.044 0.000 2.823 65 T HA 0.737 5.087 4.350 -0.001 0.000 0.279 65 T C -0.845 173.870 174.700 0.025 0.000 0.998 65 T CA -0.718 61.406 62.100 0.040 0.000 0.994 65 T CB 1.356 70.238 68.868 0.024 0.000 0.960 65 T HN 0.747 nan 8.240 nan 0.000 0.448 66 S N 1.524 117.238 115.700 0.024 0.000 2.461 66 S HA 0.664 5.134 4.470 -0.001 0.000 0.216 66 S C 0.712 175.318 174.600 0.010 0.000 1.201 66 S CA -0.479 57.729 58.200 0.013 0.000 1.171 66 S CB 0.981 64.188 63.200 0.013 0.000 1.169 66 S HN 1.356 nan 8.310 nan 0.000 0.456 67 G N 3.072 111.873 108.800 0.002 0.000 2.536 67 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.277 67 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.277 67 G C 0.758 175.657 174.900 -0.002 0.000 1.155 67 G CA 0.571 45.670 45.100 -0.002 0.000 0.960 67 G HN 1.501 nan 8.290 nan 0.000 0.544 68 T N -1.404 113.151 114.554 0.002 0.000 3.163 68 T HA 0.523 4.872 4.350 -0.001 0.000 0.252 68 T C 0.551 175.259 174.700 0.014 0.000 1.056 68 T CA 1.348 63.449 62.100 0.001 0.000 0.947 68 T CB 0.212 69.081 68.868 0.001 0.000 1.016 68 T HN 0.831 nan 8.240 nan 0.000 0.554 69 T N 1.714 116.284 114.554 0.026 0.000 2.848 69 T HA 0.618 4.967 4.350 -0.001 0.000 0.285 69 T C -1.044 173.700 174.700 0.074 0.000 0.995 69 T CA -0.601 61.529 62.100 0.050 0.000 0.970 69 T CB 2.163 71.060 68.868 0.048 0.000 0.976 69 T HN 0.152 nan 8.240 nan 0.000 0.441 70 V N 3.418 123.406 119.914 0.124 0.000 2.581 70 V HA 0.760 4.879 4.120 -0.001 0.000 0.303 70 V C -0.648 175.634 176.094 0.313 0.000 1.041 70 V CA -0.159 62.256 62.300 0.192 0.000 0.907 70 V CB 2.004 33.937 31.823 0.184 0.000 0.994 70 V HN 0.970 nan 8.190 nan 0.000 0.442 71 T N 7.538 122.223 114.554 0.218 0.000 2.792 71 T HA 0.481 4.830 4.350 -0.001 0.000 0.280 71 T C -0.746 173.886 174.700 -0.112 0.000 0.990 71 T CA -0.222 61.933 62.100 0.092 0.000 0.960 71 T CB 1.224 70.096 68.868 0.007 0.000 0.939 71 T HN 0.657 nan 8.240 nan 0.000 0.439 72 L N 3.998 124.912 121.223 -0.516 0.000 2.276 72 L HA 0.555 4.895 4.340 -0.001 0.000 0.286 72 L C -0.183 176.395 176.870 -0.486 0.000 1.061 72 L CA 0.407 54.750 54.840 -0.828 0.000 0.807 72 L CB 0.739 41.825 42.059 -1.622 0.000 1.177 72 L HN 0.594 nan 8.230 nan 0.000 0.429 73 T N 6.732 121.082 114.554 -0.340 0.000 2.807 73 T HA 0.587 4.937 4.350 -0.001 0.000 0.279 73 T C -0.204 174.296 174.700 -0.334 0.000 0.993 73 T CA -0.121 61.811 62.100 -0.279 0.000 0.970 73 T CB 0.832 69.592 68.868 -0.180 0.000 0.950 73 T HN 0.429 nan 8.240 nan 0.000 0.441 74 I N 2.684 123.014 120.570 -0.400 0.000 2.405 74 I HA 0.265 4.434 4.170 -0.001 0.000 0.280 74 I C 0.336 176.245 176.117 -0.347 0.000 1.027 74 I CA -0.667 60.310 61.300 -0.539 0.000 1.161 74 I CB 1.316 38.885 38.000 -0.719 0.000 1.300 74 I HN 0.503 nan 8.210 nan 0.000 0.463 75 S N 4.007 119.542 115.700 -0.275 0.000 2.549 75 S HA 0.309 4.778 4.470 -0.001 0.000 0.283 75 S C 1.053 175.553 174.600 -0.167 0.000 1.320 75 S CA 0.152 58.245 58.200 -0.179 0.000 1.058 75 S CB 1.059 64.183 63.200 -0.128 0.000 0.882 75 S HN 1.059 nan 8.310 nan 0.000 0.498 76 G N 1.984 110.711 108.800 -0.122 0.000 2.371 76 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.299 76 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.299 76 G C 0.075 174.912 174.900 -0.105 0.000 1.014 76 G CA -0.143 44.901 45.100 -0.093 0.000 1.097 76 G HN 0.733 nan 8.290 nan 0.000 0.512 77 V N 0.130 119.970 119.914 -0.123 0.000 2.720 77 V HA 0.102 4.222 4.120 -0.001 0.000 0.307 77 V C 0.960 177.021 176.094 -0.054 0.000 1.071 77 V CA 0.795 63.023 62.300 -0.120 0.000 1.199 77 V CB 0.841 32.596 31.823 -0.114 0.000 0.900 77 V HN 0.692 nan 8.190 nan 0.000 0.494 78 Q N 2.471 122.255 119.800 -0.026 0.000 2.297 78 Q HA 0.620 4.960 4.340 -0.001 0.000 0.269 78 Q C 1.207 177.232 176.000 0.042 0.000 1.051 78 Q CA -0.310 55.502 55.803 0.014 0.000 0.869 78 Q CB 1.718 30.474 28.738 0.028 0.000 1.346 78 Q HN 0.748 nan 8.270 nan 0.000 0.457 79 A N 1.075 123.925 122.820 0.050 0.000 1.978 79 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 79 A C 1.670 179.307 177.584 0.088 0.000 1.170 79 A CA 2.152 54.230 52.037 0.068 0.000 0.636 79 A CB -0.623 18.414 19.000 0.061 0.000 0.810 79 A HN 0.871 nan 8.150 nan 0.000 0.448 80 E N -0.634 119.620 120.200 0.090 0.000 2.478 80 E HA -0.125 4.224 4.350 -0.001 0.000 0.198 80 E C 0.235 176.928 176.600 0.155 0.000 1.046 80 E CA 0.908 57.373 56.400 0.108 0.000 0.870 80 E CB -0.205 29.555 29.700 0.099 0.000 0.818 80 E HN 0.454 nan 8.360 nan 0.000 0.527 81 D N 1.449 121.954 120.400 0.174 0.000 2.355 81 D HA -0.045 4.594 4.640 -0.001 0.000 0.218 81 D C 0.076 176.553 176.300 0.296 0.000 1.004 81 D CA 0.319 54.485 54.000 0.276 0.000 0.880 81 D CB -0.014 40.897 40.800 0.185 0.000 0.911 81 D HN 0.383 nan 8.370 nan 0.000 0.528 82 E N 0.720 121.039 120.200 0.198 0.000 2.417 82 E HA 0.303 4.652 4.350 -0.001 0.000 0.261 82 E C -0.567 176.136 176.600 0.173 0.000 1.000 82 E CA -0.211 56.302 56.400 0.188 0.000 0.919 82 E CB 0.410 30.195 29.700 0.141 0.000 0.955 82 E HN 0.102 nan 8.360 nan 0.000 0.455 83 A N 4.484 127.410 122.820 0.176 0.000 2.456 83 A HA 0.263 4.582 4.320 -0.001 0.000 0.294 83 A C -1.689 175.896 177.584 0.002 0.000 1.057 83 A CA -0.913 51.135 52.037 0.019 0.000 0.623 83 A CB 0.950 19.828 19.000 -0.203 0.000 1.338 83 A HN 0.622 nan 8.150 nan 0.000 0.464 84 D N 0.245 120.585 120.400 -0.100 0.000 2.210 84 D HA 0.587 5.227 4.640 -0.001 0.000 0.249 84 D C -1.425 174.712 176.300 -0.272 0.000 1.078 84 D CA 0.827 54.768 54.000 -0.099 0.000 0.875 84 D CB 0.916 41.679 40.800 -0.061 0.000 1.175 84 D HN 0.348 nan 8.370 nan 0.000 0.440 85 Y N 1.132 121.404 120.300 -0.047 0.000 2.364 85 Y HA 0.339 4.889 4.550 -0.001 0.000 0.340 85 Y C -0.527 175.394 175.900 0.035 0.000 0.975 85 Y CA -0.817 57.373 58.100 0.149 0.000 1.089 85 Y CB 1.306 39.894 38.460 0.214 0.000 1.192 85 Y HN 0.239 nan 8.280 nan 0.000 0.454 86 Y N 2.066 122.693 120.300 0.546 0.000 2.350 86 Y HA 0.486 5.035 4.550 -0.001 0.000 0.338 86 Y C 0.166 176.273 175.900 0.345 0.000 0.961 86 Y CA -1.342 57.021 58.100 0.438 0.000 1.100 86 Y CB 1.151 39.860 38.460 0.416 0.000 1.179 86 Y HN 0.742 nan 8.280 nan 0.000 0.454 87 c N 2.265 120.876 118.600 0.018 0.000 2.362 87 c HA 0.786 5.356 4.570 -0.001 0.000 0.363 87 c C -0.375 173.683 174.090 -0.053 0.000 1.220 87 c CA -0.600 55.389 56.329 -0.566 0.000 2.379 87 c CB 1.278 43.088 42.510 -1.166 0.000 2.351 87 c HN 0.841 nan 8.230 nan 0.000 0.582 88 Q N 0.823 120.540 119.800 -0.139 0.000 2.377 88 Q HA 0.642 4.982 4.340 -0.001 0.000 0.279 88 Q C -0.965 174.984 176.000 -0.086 0.000 1.049 88 Q CA -0.072 55.629 55.803 -0.171 0.000 0.825 88 Q CB 2.304 30.886 28.738 -0.261 0.000 1.401 88 Q HN 1.229 nan 8.270 nan 0.000 0.404 89 A N 1.199 123.955 122.820 -0.107 0.000 3.742 89 A HA 0.962 5.281 4.320 -0.001 0.000 0.282 89 A C -1.340 176.222 177.584 -0.037 0.000 1.117 89 A CA 0.374 52.413 52.037 0.002 0.000 0.624 89 A CB 0.156 19.136 19.000 -0.034 0.000 1.548 89 A HN 1.709 nan 8.150 nan 0.000 0.723 90 W N -1.705 119.589 121.300 -0.009 0.000 3.225 90 W HA 0.457 5.116 4.660 -0.001 0.000 0.381 90 W C -1.954 174.563 176.519 -0.003 0.000 0.567 90 W CA 0.207 57.539 57.345 -0.023 0.000 0.838 90 W CB -0.745 nan 29.460 nan 0.000 1.337 90 W HN 1.663 nan 8.180 nan 0.000 0.524 91 D N -1.128 119.268 120.400 -0.006 0.000 2.744 91 D HA 0.284 4.923 4.640 -0.001 0.000 0.304 91 D C 0.822 177.124 176.300 0.003 0.000 1.179 91 D CA 0.142 54.141 54.000 -0.002 0.000 1.024 91 D CB 0.577 41.371 40.800 -0.009 0.000 1.453 91 D HN 1.057 nan 8.370 nan 0.000 0.529 92 N N -0.392 118.311 118.700 0.005 0.000 2.484 92 N HA -0.253 4.486 4.740 -0.001 0.000 0.193 92 N C 0.897 176.409 175.510 0.003 0.000 1.033 92 N CA 2.198 55.252 53.050 0.007 0.000 0.906 92 N CB -0.497 37.994 38.487 0.005 0.000 0.947 92 N HN 0.394 nan 8.380 nan 0.000 0.448 93 S N -3.766 111.933 115.700 -0.001 0.000 2.679 93 S HA 0.696 5.165 4.470 -0.001 0.000 0.258 93 S C 0.335 174.931 174.600 -0.007 0.000 1.068 93 S CA -0.135 58.063 58.200 -0.003 0.000 1.115 93 S CB 0.530 63.728 63.200 -0.002 0.000 1.078 93 S HN 0.587 nan 8.310 nan 0.000 0.603 94 A N 0.886 123.698 122.820 -0.013 0.000 2.604 94 A HA 0.770 5.090 4.320 -0.001 0.000 0.295 94 A C -0.918 176.640 177.584 -0.044 0.000 1.067 94 A CA -0.568 51.456 52.037 -0.020 0.000 0.683 94 A CB 1.242 20.236 19.000 -0.010 0.000 1.281 94 A HN 0.157 nan 8.150 nan 0.000 0.407 95 S N 0.271 115.929 115.700 -0.070 0.000 2.525 95 S HA 0.732 5.202 4.470 -0.001 0.000 0.290 95 S C -0.513 173.997 174.600 -0.149 0.000 1.152 95 S CA -0.198 57.907 58.200 -0.158 0.000 1.072 95 S CB 0.772 63.814 63.200 -0.263 0.000 1.027 95 S HN 0.486 nan 8.310 nan 0.000 0.500 96 I N 2.402 122.855 120.570 -0.195 0.000 2.569 96 I HA 0.536 4.705 4.170 -0.001 0.000 0.296 96 I C -1.076 174.933 176.117 -0.179 0.000 1.028 96 I CA -0.326 60.922 61.300 -0.088 0.000 1.082 96 I CB 1.351 39.333 38.000 -0.030 0.000 1.264 96 I HN 0.481 nan 8.210 nan 0.000 0.429 97 F N 2.250 122.214 119.950 0.023 0.000 2.538 97 F HA 0.720 5.246 4.527 -0.001 0.000 0.325 97 F C 0.905 176.754 175.800 0.082 0.000 1.066 97 F CA -0.648 57.386 58.000 0.057 0.000 0.946 97 F CB 1.683 40.706 39.000 0.039 0.000 1.199 97 F HN 0.459 nan 8.300 nan 0.000 0.473 98 G N 0.085 109.076 108.800 0.318 0.000 2.616 98 G HA2 0.386 4.346 3.960 -0.001 0.000 0.268 98 G HA3 0.386 4.346 3.960 -0.001 0.000 0.268 98 G C 0.954 176.038 174.900 0.307 0.000 1.213 98 G CA -0.236 45.000 45.100 0.227 0.000 0.926 98 G HN 0.921 nan 8.290 nan 0.000 0.523 99 G N -1.465 107.457 108.800 0.204 0.000 2.534 99 G HA2 0.457 4.416 3.960 -0.001 0.000 0.217 99 G HA3 0.457 4.416 3.960 -0.001 0.000 0.217 99 G C 0.954 175.957 174.900 0.171 0.000 1.128 99 G CA 0.989 46.206 45.100 0.194 0.000 0.784 99 G HN 1.987 nan 8.290 nan 0.000 0.542 100 G N -1.913 106.893 108.800 0.009 0.000 2.784 100 G HA2 0.197 4.156 3.960 -0.001 0.000 0.686 100 G HA3 0.197 4.156 3.960 -0.001 0.000 0.686 100 G C -0.644 174.148 174.900 -0.180 0.000 1.156 100 G CA -0.399 44.419 45.100 -0.470 0.000 0.757 100 G HN 0.565 nan 8.290 nan 0.000 0.642 101 T N 1.807 116.279 114.554 -0.137 0.000 2.809 101 T HA 0.533 4.883 4.350 -0.001 0.000 0.284 101 T C 0.161 174.878 174.700 0.029 0.000 0.992 101 T CA -0.598 61.504 62.100 0.004 0.000 0.957 101 T CB 1.652 70.574 68.868 0.090 0.000 0.942 101 T HN 0.745 nan 8.240 nan 0.000 0.439 102 K N 3.409 123.817 120.400 0.013 0.000 2.316 102 K HA 0.382 4.701 4.320 -0.001 0.000 0.289 102 K C -0.824 175.808 176.600 0.054 0.000 1.070 102 K CA -0.758 55.548 56.287 0.031 0.000 0.928 102 K CB -0.055 32.440 32.500 -0.008 0.000 1.039 102 K HN 0.426 nan 8.250 nan 0.000 0.480 103 L N 4.401 125.703 121.223 0.132 0.000 2.264 103 L HA 0.459 4.798 4.340 -0.001 0.000 0.289 103 L C -0.861 176.051 176.870 0.070 0.000 1.044 103 L CA 0.417 55.317 54.840 0.100 0.000 0.807 103 L CB 1.441 43.605 42.059 0.174 0.000 1.192 103 L HN 0.695 nan 8.230 nan 0.000 0.425 104 T N 4.563 119.122 114.554 0.009 0.000 2.797 104 T HA 0.477 4.826 4.350 -0.001 0.000 0.279 104 T C -0.601 174.116 174.700 0.029 0.000 0.991 104 T CA -0.385 61.718 62.100 0.004 0.000 0.979 104 T CB 1.469 70.269 68.868 -0.112 0.000 0.943 104 T HN 0.319 nan 8.240 nan 0.000 0.444 105 V N 5.407 125.366 119.914 0.076 0.000 2.348 105 V HA 0.269 4.388 4.120 -0.001 0.000 0.270 105 V C 0.364 176.538 176.094 0.132 0.000 1.037 105 V CA -0.742 61.602 62.300 0.074 0.000 0.872 105 V CB 0.465 32.331 31.823 0.072 0.000 1.002 105 V HN 0.760 nan 8.190 nan 0.000 0.464 106 L N 4.618 125.921 121.223 0.134 0.000 2.584 106 L HA 0.199 4.538 4.340 -0.001 0.000 0.272 106 L C 1.436 178.424 176.870 0.196 0.000 1.195 106 L CA 0.593 55.579 54.840 0.244 0.000 0.920 106 L CB 0.264 42.432 42.059 0.182 0.000 1.173 106 L HN 0.786 nan 8.230 nan 0.000 0.489 107 G N 3.206 112.133 108.800 0.211 0.000 3.228 107 G HA2 0.210 4.170 3.960 -0.001 0.000 0.245 107 G HA3 0.210 4.170 3.960 -0.001 0.000 0.245 107 G C 0.091 174.939 174.900 -0.088 0.000 1.051 107 G CA 0.017 45.143 45.100 0.043 0.000 0.809 107 G HN 0.672 nan 8.290 nan 0.000 0.531 108 Q N -0.595 119.102 119.800 -0.171 0.000 2.685 108 Q HA 0.521 4.861 4.340 -0.001 0.000 0.301 108 Q C -3.271 172.683 176.000 -0.077 0.000 0.924 108 Q CA -1.710 53.965 55.803 -0.214 0.000 0.755 108 Q CB 0.825 29.310 28.738 -0.422 0.000 1.470 108 Q HN -0.089 nan 8.270 nan 0.000 0.434 109 P HA 0.177 nan 4.420 nan 0.000 0.274 109 P C -1.116 176.304 177.300 0.199 0.000 1.231 109 P CA -0.346 62.804 63.100 0.083 0.000 0.790 109 P CB 0.499 32.228 31.700 0.049 0.000 0.951 110 K N 0.909 121.455 120.400 0.243 0.000 2.436 110 K HA 0.461 4.781 4.320 -0.001 0.000 0.275 110 K C -0.198 176.550 176.600 0.247 0.000 0.999 110 K CA 0.071 56.542 56.287 0.306 0.000 0.980 110 K CB 0.273 32.892 32.500 0.197 0.000 0.919 110 K HN 0.504 nan 8.250 nan 0.000 0.484 111 A N 1.766 124.768 122.820 0.305 0.000 2.381 111 A HA 0.590 4.909 4.320 -0.001 0.000 0.299 111 A C -0.697 176.981 177.584 0.156 0.000 1.049 111 A CA -0.786 51.371 52.037 0.200 0.000 0.715 111 A CB 1.390 20.495 19.000 0.175 0.000 1.222 111 A HN 0.728 nan 8.150 nan 0.000 0.428 112 A N 4.099 126.983 122.820 0.106 0.000 2.445 112 A HA 0.657 4.976 4.320 -0.001 0.000 0.242 112 A C -2.081 175.489 177.584 -0.024 0.000 1.075 112 A CA -1.048 51.011 52.037 0.037 0.000 0.777 112 A CB -0.424 18.605 19.000 0.047 0.000 1.013 112 A HN 0.621 nan 8.150 nan 0.000 0.493 113 P HA 0.169 nan 4.420 nan 0.000 0.272 113 P C -0.525 176.761 177.300 -0.023 0.000 1.223 113 P CA -0.083 62.981 63.100 -0.060 0.000 0.784 113 P CB 0.781 32.309 31.700 -0.287 0.000 0.923 114 S N 0.687 116.402 115.700 0.026 0.000 2.442 114 S HA 0.400 4.869 4.470 -0.001 0.000 0.297 114 S C -0.124 174.464 174.600 -0.019 0.000 1.131 114 S CA -0.591 57.611 58.200 0.003 0.000 1.092 114 S CB 0.743 63.957 63.200 0.024 0.000 0.998 114 S HN 0.191 nan 8.310 nan 0.000 0.478 115 V N 3.639 123.518 119.914 -0.058 0.000 2.448 115 V HA 0.545 4.664 4.120 -0.001 0.000 0.295 115 V C -0.060 175.972 176.094 -0.103 0.000 1.025 115 V CA -0.540 61.706 62.300 -0.088 0.000 0.859 115 V CB 1.883 33.630 31.823 -0.127 0.000 0.988 115 V HN 0.878 nan 8.190 nan 0.000 0.431 116 T N 6.011 120.495 114.554 -0.117 0.000 2.824 116 T HA 0.654 5.004 4.350 -0.001 0.000 0.282 116 T C -0.947 173.600 174.700 -0.254 0.000 0.993 116 T CA -0.342 61.626 62.100 -0.219 0.000 0.967 116 T CB 1.584 70.316 68.868 -0.226 0.000 0.960 116 T HN 0.431 nan 8.240 nan 0.000 0.441 117 L N 3.667 124.698 121.223 -0.320 0.000 2.356 117 L HA 0.756 5.095 4.340 -0.001 0.000 0.277 117 L C -1.860 174.850 176.870 -0.266 0.000 0.996 117 L CA -0.687 54.051 54.840 -0.171 0.000 0.822 117 L CB 0.694 42.715 42.059 -0.062 0.000 1.256 117 L HN 0.531 nan 8.230 nan 0.000 0.413 118 F N 6.409 126.397 119.950 0.063 0.000 2.458 118 F HA 0.650 5.177 4.527 -0.001 0.000 0.336 118 F C -1.895 173.917 175.800 0.020 0.000 1.114 118 F CA -1.746 56.279 58.000 0.042 0.000 0.987 118 F CB 1.337 40.350 39.000 0.022 0.000 1.130 118 F HN 0.430 nan 8.300 nan 0.000 0.458 119 P HA 0.152 nan 4.420 nan 0.000 0.274 119 P C -2.681 174.524 177.300 -0.158 0.000 1.256 119 P CA -1.414 61.672 63.100 -0.023 0.000 0.795 119 P CB 0.049 31.834 31.700 0.142 0.000 1.038 120 P HA 0.012 nan 4.420 nan 0.000 0.268 120 P C 0.291 177.478 177.300 -0.189 0.000 1.205 120 P CA 0.238 63.125 63.100 -0.355 0.000 0.771 120 P CB 0.182 31.538 31.700 -0.574 0.000 0.858 121 S N 1.303 116.935 115.700 -0.112 0.000 2.600 121 S HA 0.075 4.544 4.470 -0.001 0.000 0.265 121 S C 1.579 176.153 174.600 -0.044 0.000 1.325 121 S CA 0.080 58.249 58.200 -0.052 0.000 1.002 121 S CB -0.012 63.159 63.200 -0.048 0.000 0.921 121 S HN 0.505 nan 8.310 nan 0.000 0.554 122 S N 1.258 116.955 115.700 -0.004 0.000 2.359 122 S HA -0.216 4.253 4.470 -0.001 0.000 0.224 122 S C 1.493 176.088 174.600 -0.007 0.000 1.035 122 S CA 1.443 59.649 58.200 0.009 0.000 1.018 122 S CB -0.982 62.233 63.200 0.025 0.000 0.876 122 S HN 0.822 nan 8.310 nan 0.000 0.448 123 E N 1.524 121.715 120.200 -0.016 0.000 2.065 123 E HA -0.198 4.151 4.350 -0.001 0.000 0.201 123 E C 2.175 178.755 176.600 -0.033 0.000 1.016 123 E CA 1.659 58.046 56.400 -0.022 0.000 0.818 123 E CB -0.307 29.377 29.700 -0.026 0.000 0.749 123 E HN 0.756 nan 8.360 nan 0.000 0.453 124 E N 0.253 120.422 120.200 -0.051 0.000 2.051 124 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 124 E C 2.054 178.616 176.600 -0.064 0.000 0.991 124 E CA 0.892 57.252 56.400 -0.067 0.000 0.799 124 E CB -0.084 29.558 29.700 -0.097 0.000 0.748 124 E HN 0.198 nan 8.360 nan 0.000 0.449 125 L N 0.573 121.757 121.223 -0.064 0.000 2.131 125 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 125 L C 2.592 179.456 176.870 -0.009 0.000 1.092 125 L CA 1.227 56.044 54.840 -0.038 0.000 0.759 125 L CB -0.290 41.761 42.059 -0.014 0.000 0.903 125 L HN 0.190 nan 8.230 nan 0.000 0.435 126 Q N -0.374 119.422 119.800 -0.007 0.000 2.291 126 Q HA -0.130 4.210 4.340 -0.001 0.000 0.206 126 Q C 1.931 177.927 176.000 -0.007 0.000 0.976 126 Q CA 1.285 57.088 55.803 -0.000 0.000 0.875 126 Q CB -0.163 28.574 28.738 -0.001 0.000 0.927 126 Q HN 0.548 nan 8.270 nan 0.000 0.450 127 A N 0.841 123.650 122.820 -0.018 0.000 2.302 127 A HA 0.046 4.366 4.320 -0.001 0.000 0.219 127 A C 0.331 177.903 177.584 -0.020 0.000 1.243 127 A CA 0.097 52.121 52.037 -0.021 0.000 0.856 127 A CB -0.227 18.755 19.000 -0.030 0.000 0.893 127 A HN 0.471 nan 8.150 nan 0.000 0.491 128 N N -0.485 118.207 118.700 -0.013 0.000 2.738 128 N HA -0.141 4.598 4.740 -0.001 0.000 0.249 128 N C -0.920 174.578 175.510 -0.021 0.000 1.047 128 N CA 1.040 54.086 53.050 -0.007 0.000 0.707 128 N CB -0.782 37.704 38.487 -0.000 0.000 0.937 128 N HN 0.415 nan 8.380 nan 0.000 0.545 129 K N -0.312 120.063 120.400 -0.041 0.000 2.508 129 K HA 0.881 5.200 4.320 -0.001 0.000 0.260 129 K C -1.158 175.375 176.600 -0.112 0.000 0.949 129 K CA -0.327 55.920 56.287 -0.067 0.000 0.834 129 K CB 1.972 34.431 32.500 -0.069 0.000 1.365 129 K HN 0.203 nan 8.250 nan 0.000 0.437 130 A N 1.040 123.769 122.820 -0.152 0.000 2.456 130 A HA 0.617 4.936 4.320 -0.001 0.000 0.288 130 A C -1.171 176.256 177.584 -0.262 0.000 1.042 130 A CA -0.527 51.353 52.037 -0.261 0.000 0.738 130 A CB 1.240 20.040 19.000 -0.332 0.000 1.266 130 A HN 0.441 nan 8.150 nan 0.000 0.407 131 T N 2.940 117.340 114.554 -0.257 0.000 2.840 131 T HA 0.556 4.906 4.350 -0.001 0.000 0.287 131 T C -0.744 173.831 174.700 -0.208 0.000 0.991 131 T CA -0.280 61.703 62.100 -0.195 0.000 0.964 131 T CB 0.785 69.605 68.868 -0.080 0.000 0.954 131 T HN 0.399 nan 8.240 nan 0.000 0.438 132 L N 3.372 124.450 121.223 -0.241 0.000 2.307 132 L HA 0.604 4.944 4.340 -0.001 0.000 0.282 132 L C -0.199 176.715 176.870 0.075 0.000 1.051 132 L CA -0.522 54.252 54.840 -0.111 0.000 0.804 132 L CB 1.457 43.438 42.059 -0.131 0.000 1.197 132 L HN 0.390 nan 8.230 nan 0.000 0.431 133 V N 1.936 121.970 119.914 0.200 0.000 2.417 133 V HA 0.355 4.474 4.120 -0.001 0.000 0.291 133 V C -0.480 175.753 176.094 0.231 0.000 1.024 133 V CA -0.628 61.765 62.300 0.155 0.000 0.861 133 V CB 1.708 33.625 31.823 0.156 0.000 0.985 133 V HN 0.880 nan 8.190 nan 0.000 0.436 134 c N 7.556 126.245 118.600 0.148 0.000 2.281 134 c HA 0.750 5.320 4.570 -0.001 0.000 0.323 134 c C -0.387 173.684 174.090 -0.031 0.000 1.270 134 c CA -0.540 55.805 56.329 0.027 0.000 1.559 134 c CB -0.737 41.681 42.510 -0.154 0.000 2.239 134 c HN 0.844 nan 8.230 nan 0.000 0.488 135 L N 7.143 128.368 121.223 0.002 0.000 2.322 135 L HA 0.655 4.994 4.340 -0.001 0.000 0.281 135 L C -0.485 176.396 176.870 0.018 0.000 1.014 135 L CA -0.411 54.449 54.840 0.032 0.000 0.815 135 L CB 1.563 43.689 42.059 0.112 0.000 1.247 135 L HN 0.519 nan 8.230 nan 0.000 0.421 136 I N 2.579 123.184 120.570 0.058 0.000 2.410 136 I HA 0.481 4.651 4.170 -0.001 0.000 0.286 136 I C -0.176 176.098 176.117 0.260 0.000 1.009 136 I CA -0.020 61.331 61.300 0.085 0.000 1.111 136 I CB 1.774 39.774 38.000 0.001 0.000 1.262 136 I HN 0.662 nan 8.210 nan 0.000 0.443 137 S N 2.649 118.492 115.700 0.237 0.000 2.627 137 S HA 0.583 5.052 4.470 -0.001 0.000 0.283 137 S C -0.667 174.076 174.600 0.237 0.000 1.127 137 S CA -0.763 57.576 58.200 0.232 0.000 0.863 137 S CB 2.069 65.333 63.200 0.107 0.000 1.121 137 S HN 0.663 nan 8.310 nan 0.000 0.479 138 D N 0.108 120.564 120.400 0.092 0.000 2.775 138 D HA -0.119 4.521 4.640 -0.001 0.000 0.235 138 D C -0.537 175.843 176.300 0.133 0.000 1.120 138 D CA 1.324 55.360 54.000 0.060 0.000 0.708 138 D CB -1.999 38.837 40.800 0.061 0.000 1.084 138 D HN 0.567 nan 8.370 nan 0.000 0.434 139 F N -1.068 118.896 119.950 0.023 0.000 2.538 139 F HA 0.768 5.294 4.527 -0.001 0.000 0.325 139 F C -0.545 175.343 175.800 0.146 0.000 1.066 139 F CA -1.508 56.437 58.000 -0.093 0.000 0.946 139 F CB 1.440 40.177 39.000 -0.438 0.000 1.199 139 F HN -0.091 nan 8.300 nan 0.000 0.473 140 Y N 2.063 122.490 120.300 0.212 0.000 2.442 140 Y HA 0.572 5.121 4.550 -0.001 0.000 0.330 140 Y C -3.078 173.047 175.900 0.374 0.000 1.100 140 Y CA -2.637 55.612 58.100 0.249 0.000 1.034 140 Y CB 2.475 41.043 38.460 0.179 0.000 1.285 140 Y HN 0.439 nan 8.280 nan 0.000 0.440 141 P HA 0.175 nan 4.420 nan 0.000 0.271 141 P C -0.104 177.049 177.300 -0.245 0.000 1.244 141 P CA 0.126 62.788 63.100 -0.731 0.000 0.793 141 P CB 0.699 32.066 31.700 -0.555 0.000 0.984 142 G N 0.078 108.446 108.800 -0.720 0.000 3.541 142 G HA2 0.457 4.416 3.960 -0.001 0.000 0.253 142 G HA3 0.457 4.416 3.960 -0.001 0.000 0.253 142 G C -0.308 174.456 174.900 -0.227 0.000 1.017 142 G CA 0.003 44.559 45.100 -0.908 0.000 1.832 142 G HN 0.619 nan 8.290 nan 0.000 0.649 143 A N 0.354 123.215 122.820 0.069 0.000 2.381 143 A HA 0.811 5.131 4.320 -0.001 0.000 0.299 143 A C -0.542 177.098 177.584 0.094 0.000 1.049 143 A CA -0.562 51.503 52.037 0.047 0.000 0.715 143 A CB 1.794 20.762 19.000 -0.053 0.000 1.222 143 A HN 1.130 nan 8.150 nan 0.000 0.428 144 V N -0.960 118.965 119.914 0.018 0.000 3.159 144 V HA 0.891 5.010 4.120 -0.001 0.000 0.308 144 V C -0.347 175.706 176.094 -0.067 0.000 1.190 144 V CA -0.743 61.505 62.300 -0.087 0.000 1.037 144 V CB 1.560 33.187 31.823 -0.327 0.000 1.060 144 V HN 0.749 nan 8.190 nan 0.000 0.437 145 T N 1.554 116.058 114.554 -0.082 0.000 2.792 145 T HA 0.705 5.054 4.350 -0.001 0.000 0.280 145 T C -0.543 174.105 174.700 -0.086 0.000 0.990 145 T CA -0.374 61.692 62.100 -0.056 0.000 0.960 145 T CB 1.526 70.367 68.868 -0.045 0.000 0.939 145 T HN 0.704 nan 8.240 nan 0.000 0.439 146 V N 2.428 122.302 119.914 -0.067 0.000 2.513 146 V HA 0.898 5.017 4.120 -0.001 0.000 0.299 146 V C -0.068 175.975 176.094 -0.086 0.000 1.035 146 V CA -0.745 61.482 62.300 -0.120 0.000 0.889 146 V CB 1.499 33.266 31.823 -0.092 0.000 0.988 146 V HN 1.097 nan 8.190 nan 0.000 0.440 147 A N 3.787 126.505 122.820 -0.171 0.000 2.486 147 A HA 0.864 5.184 4.320 -0.001 0.000 0.300 147 A C -1.881 175.613 177.584 -0.150 0.000 1.048 147 A CA -0.568 51.434 52.037 -0.059 0.000 0.696 147 A CB 1.229 20.208 19.000 -0.035 0.000 1.278 147 A HN 0.769 nan 8.150 nan 0.000 0.405 148 W N 1.327 122.643 121.300 0.027 0.000 2.689 148 W HA 0.689 5.348 4.660 -0.001 0.000 0.340 148 W C -0.101 176.442 176.519 0.040 0.000 1.060 148 W CA -0.338 57.037 57.345 0.050 0.000 1.218 148 W CB 2.045 31.552 29.460 0.078 0.000 1.410 148 W HN 0.431 nan 8.180 nan 0.000 0.528 149 K N 1.693 122.274 120.400 0.302 0.000 2.464 149 K HA 0.742 5.062 4.320 -0.001 0.000 0.253 149 K C -1.238 175.367 176.600 0.007 0.000 0.933 149 K CA -1.051 55.305 56.287 0.115 0.000 0.801 149 K CB 2.124 34.645 32.500 0.036 0.000 1.271 149 K HN 0.492 nan 8.250 nan 0.000 0.430 150 A N 2.746 125.426 122.820 -0.234 0.000 2.267 150 A HA 0.519 4.838 4.320 -0.001 0.000 0.315 150 A C -0.006 177.327 177.584 -0.417 0.000 1.297 150 A CA -0.169 51.392 52.037 -0.792 0.000 0.865 150 A CB 0.168 18.499 19.000 -1.116 0.000 1.165 150 A HN 0.834 nan 8.150 nan 0.000 0.513 151 D N 1.476 121.689 120.400 -0.312 0.000 4.259 151 D HA -0.212 4.427 4.640 -0.001 0.000 0.150 151 D C 1.063 177.321 176.300 -0.069 0.000 0.731 151 D CA 2.391 56.325 54.000 -0.110 0.000 1.138 151 D CB -1.087 39.706 40.800 -0.012 0.000 0.540 151 D HN 0.576 nan 8.370 nan 0.000 0.507 152 S N -0.467 115.210 115.700 -0.038 0.000 2.578 152 S HA 0.300 4.769 4.470 -0.001 0.000 0.231 152 S C -0.023 174.568 174.600 -0.015 0.000 0.994 152 S CA -0.162 58.024 58.200 -0.022 0.000 0.956 152 S CB 0.846 64.039 63.200 -0.012 0.000 0.870 152 S HN 0.274 nan 8.310 nan 0.000 0.494 153 S N 4.568 120.254 115.700 -0.023 0.000 2.480 153 S HA 0.397 4.866 4.470 -0.001 0.000 0.286 153 S C -2.545 172.059 174.600 0.008 0.000 1.180 153 S CA -1.186 57.012 58.200 -0.003 0.000 1.075 153 S CB 0.924 64.127 63.200 0.005 0.000 0.996 153 S HN 0.205 nan 8.310 nan 0.000 0.487 154 P HA 0.219 nan 4.420 nan 0.000 0.271 154 P C -0.901 176.442 177.300 0.073 0.000 1.216 154 P CA -0.078 63.058 63.100 0.061 0.000 0.771 154 P CB 0.347 32.079 31.700 0.052 0.000 0.864 155 I N 3.761 124.402 120.570 0.118 0.000 2.412 155 I HA 0.287 4.456 4.170 -0.001 0.000 0.296 155 I C 1.375 177.564 176.117 0.120 0.000 0.987 155 I CA -0.495 60.872 61.300 0.111 0.000 1.180 155 I CB 1.797 39.877 38.000 0.134 0.000 1.340 155 I HN 0.190 nan 8.210 nan 0.000 0.455 156 K N 3.358 123.807 120.400 0.081 0.000 2.474 156 K HA 0.346 4.665 4.320 -0.001 0.000 0.202 156 K C 0.325 176.954 176.600 0.048 0.000 1.248 156 K CA 0.069 56.403 56.287 0.078 0.000 0.946 156 K CB 0.866 33.404 32.500 0.065 0.000 1.102 156 K HN 0.663 nan 8.250 nan 0.000 0.541 157 A N 0.610 123.449 122.820 0.031 0.000 2.409 157 A HA 0.495 4.814 4.320 -0.001 0.000 0.262 157 A C 0.940 178.512 177.584 -0.021 0.000 1.113 157 A CA 0.851 52.895 52.037 0.012 0.000 0.790 157 A CB -0.161 18.849 19.000 0.015 0.000 1.046 157 A HN 0.478 nan 8.150 nan 0.000 0.496 158 G N 1.022 109.804 108.800 -0.031 0.000 2.141 158 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.231 158 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.231 158 G C -0.002 174.838 174.900 -0.101 0.000 0.984 158 G CA 0.009 45.068 45.100 -0.069 0.000 0.660 158 G HN 1.353 nan 8.290 nan 0.000 0.525 159 V N 1.057 120.937 119.914 -0.056 0.000 2.427 159 V HA 0.695 4.814 4.120 -0.001 0.000 0.286 159 V C -0.209 175.928 176.094 0.072 0.000 1.034 159 V CA -0.669 61.618 62.300 -0.022 0.000 0.893 159 V CB 1.775 33.634 31.823 0.060 0.000 0.982 159 V HN 0.272 nan 8.190 nan 0.000 0.452 160 E N 2.444 122.732 120.200 0.147 0.000 2.246 160 E HA 0.496 4.845 4.350 -0.001 0.000 0.266 160 E C -1.045 175.725 176.600 0.284 0.000 0.880 160 E CA -0.439 56.072 56.400 0.186 0.000 0.762 160 E CB 2.372 32.163 29.700 0.152 0.000 1.180 160 E HN 0.647 nan 8.360 nan 0.000 0.416 161 T N 1.580 116.266 114.554 0.220 0.000 2.841 161 T HA 0.344 4.694 4.350 -0.001 0.000 0.285 161 T C 0.205 175.011 174.700 0.176 0.000 0.991 161 T CA -0.762 61.460 62.100 0.204 0.000 0.966 161 T CB 1.296 70.264 68.868 0.167 0.000 0.962 161 T HN 0.469 nan 8.240 nan 0.000 0.438 162 T N 0.907 115.571 114.554 0.184 0.000 2.868 162 T HA 0.334 4.683 4.350 -0.001 0.000 0.292 162 T C 0.468 175.255 174.700 0.145 0.000 1.028 162 T CA -0.594 61.601 62.100 0.160 0.000 1.059 162 T CB 0.343 69.313 68.868 0.171 0.000 0.991 162 T HN 0.406 nan 8.240 nan 0.000 0.531 163 T N 4.130 118.763 114.554 0.132 0.000 2.901 163 T HA 0.328 4.677 4.350 -0.001 0.000 0.301 163 T C -2.146 172.656 174.700 0.169 0.000 1.012 163 T CA -0.556 61.625 62.100 0.135 0.000 1.135 163 T CB 0.236 69.171 68.868 0.112 0.000 0.936 163 T HN 0.540 nan 8.240 nan 0.000 0.539 164 P HA 0.179 nan 4.420 nan 0.000 0.265 164 P C -0.805 176.685 177.300 0.316 0.000 1.193 164 P CA -0.202 63.071 63.100 0.290 0.000 0.765 164 P CB 0.425 32.308 31.700 0.306 0.000 0.823 165 S N 1.432 117.279 115.700 0.245 0.000 2.548 165 S HA 0.497 4.966 4.470 -0.001 0.000 0.286 165 S C -0.558 173.923 174.600 -0.197 0.000 1.098 165 S CA -1.142 57.117 58.200 0.099 0.000 0.930 165 S CB 1.675 64.904 63.200 0.049 0.000 1.070 165 S HN 0.163 nan 8.310 nan 0.000 0.480 166 K N 1.242 121.356 120.400 -0.475 0.000 2.295 166 K HA 0.225 4.544 4.320 -0.001 0.000 0.270 166 K C 0.205 176.607 176.600 -0.330 0.000 1.011 166 K CA -0.091 55.779 56.287 -0.695 0.000 0.953 166 K CB 0.475 32.620 32.500 -0.592 0.000 0.956 166 K HN 0.643 nan 8.250 nan 0.000 0.477 167 Q N -0.173 119.449 119.800 -0.296 0.000 2.207 167 Q HA 0.113 4.452 4.340 -0.001 0.000 0.237 167 Q C 1.405 177.318 176.000 -0.145 0.000 0.998 167 Q CA -0.497 55.208 55.803 -0.164 0.000 0.951 167 Q CB 1.201 29.864 28.738 -0.126 0.000 1.213 167 Q HN 0.752 nan 8.270 nan 0.000 0.499 168 S N 0.950 116.594 115.700 -0.094 0.000 2.359 168 S HA -0.257 4.212 4.470 -0.001 0.000 0.223 168 S C 1.374 175.926 174.600 -0.081 0.000 1.039 168 S CA 1.910 60.065 58.200 -0.076 0.000 1.042 168 S CB -0.767 62.402 63.200 -0.051 0.000 0.915 168 S HN 0.821 nan 8.310 nan 0.000 0.439 169 N N 2.390 121.043 118.700 -0.078 0.000 2.651 169 N HA -0.149 4.590 4.740 -0.001 0.000 0.193 169 N C 0.427 175.879 175.510 -0.096 0.000 1.149 169 N CA 1.054 54.060 53.050 -0.074 0.000 0.933 169 N CB -1.288 37.164 38.487 -0.058 0.000 0.974 169 N HN 0.669 nan 8.380 nan 0.000 0.448 170 N N -1.336 117.287 118.700 -0.130 0.000 2.909 170 N HA -0.169 4.570 4.740 -0.001 0.000 0.242 170 N C -0.947 174.488 175.510 -0.125 0.000 0.975 170 N CA 0.908 53.867 53.050 -0.152 0.000 0.921 170 N CB -0.671 37.748 38.487 -0.113 0.000 1.112 170 N HN 0.548 nan 8.380 nan 0.000 0.581 171 K N -0.342 119.990 120.400 -0.113 0.000 2.148 171 K HA 0.423 4.742 4.320 -0.001 0.000 0.239 171 K C -0.409 176.060 176.600 -0.217 0.000 1.018 171 K CA -0.278 56.002 56.287 -0.011 0.000 0.923 171 K CB 0.596 33.093 32.500 -0.006 0.000 1.117 171 K HN -0.029 nan 8.250 nan 0.000 0.477 172 Y N -0.504 119.518 120.300 -0.463 0.000 2.534 172 Y HA 0.569 5.118 4.550 -0.001 0.000 0.329 172 Y C -0.073 175.356 175.900 -0.785 0.000 1.154 172 Y CA -0.705 56.992 58.100 -0.672 0.000 1.192 172 Y CB 2.031 39.949 38.460 -0.903 0.000 1.275 172 Y HN 0.609 nan 8.280 nan 0.000 0.491 173 A N 0.618 123.302 122.820 -0.227 0.000 2.539 173 A HA 0.972 5.291 4.320 -0.001 0.000 0.296 173 A C -1.520 176.190 177.584 0.210 0.000 1.073 173 A CA -0.193 51.873 52.037 0.048 0.000 0.700 173 A CB 1.373 20.400 19.000 0.044 0.000 1.296 173 A HN 1.026 nan 8.150 nan 0.000 0.405 174 A N 0.259 123.260 122.820 0.302 0.000 2.602 174 A HA 0.947 5.266 4.320 -0.001 0.000 0.290 174 A C -0.383 177.285 177.584 0.140 0.000 1.114 174 A CA 0.127 52.306 52.037 0.236 0.000 0.683 174 A CB 1.194 20.372 19.000 0.296 0.000 1.281 174 A HN 2.308 nan 8.150 nan 0.000 0.416 175 S N -0.412 115.345 115.700 0.095 0.000 2.569 175 S HA 0.885 5.354 4.470 -0.001 0.000 0.280 175 S C -0.569 174.001 174.600 -0.051 0.000 1.111 175 S CA -0.378 57.810 58.200 -0.021 0.000 0.887 175 S CB 1.681 64.853 63.200 -0.047 0.000 1.095 175 S HN 1.747 nan 8.310 nan 0.000 0.476 176 S N 0.274 115.876 115.700 -0.164 0.000 2.546 176 S HA 0.782 5.251 4.470 -0.001 0.000 0.274 176 S C -2.156 172.399 174.600 -0.074 0.000 1.121 176 S CA -0.567 57.666 58.200 0.056 0.000 0.887 176 S CB 0.818 64.185 63.200 0.280 0.000 1.094 176 S HN 0.649 nan 8.310 nan 0.000 0.474 177 Y N 1.841 122.285 120.300 0.239 0.000 2.477 177 Y HA 0.714 5.263 4.550 -0.001 0.000 0.347 177 Y C -0.672 175.060 175.900 -0.280 0.000 0.981 177 Y CA -0.956 57.161 58.100 0.028 0.000 1.033 177 Y CB 1.791 40.242 38.460 -0.015 0.000 1.245 177 Y HN 0.550 nan 8.280 nan 0.000 0.455 178 L N 2.154 123.100 121.223 -0.461 0.000 2.372 178 L HA 0.656 4.996 4.340 -0.001 0.000 0.274 178 L C -0.859 175.778 176.870 -0.387 0.000 0.988 178 L CA -0.241 54.176 54.840 -0.704 0.000 0.833 178 L CB 1.550 42.758 42.059 -1.418 0.000 1.236 178 L HN 0.564 nan 8.230 nan 0.000 0.410 179 S N 5.731 121.280 115.700 -0.252 0.000 2.508 179 S HA 0.834 5.304 4.470 -0.001 0.000 0.284 179 S C -0.484 174.014 174.600 -0.169 0.000 1.192 179 S CA -0.431 57.660 58.200 -0.183 0.000 1.070 179 S CB 0.853 63.981 63.200 -0.121 0.000 1.004 179 S HN 0.557 nan 8.310 nan 0.000 0.493 180 L N 1.472 122.603 121.223 -0.153 0.000 2.409 180 L HA 0.575 4.914 4.340 -0.001 0.000 0.255 180 L C 0.261 177.105 176.870 -0.044 0.000 1.027 180 L CA -1.068 53.721 54.840 -0.085 0.000 0.834 180 L CB 2.315 44.319 42.059 -0.091 0.000 1.426 180 L HN 0.654 nan 8.230 nan 0.000 0.411 181 T N -3.339 111.226 114.554 0.018 0.000 2.899 181 T HA 0.320 4.669 4.350 -0.001 0.000 0.284 181 T C -2.173 172.573 174.700 0.076 0.000 1.004 181 T CA -1.695 60.424 62.100 0.031 0.000 1.043 181 T CB 1.559 70.454 68.868 0.045 0.000 1.013 181 T HN 0.295 nan 8.240 nan 0.000 0.518 182 P HA -0.063 nan 4.420 nan 0.000 0.218 182 P C 1.378 178.789 177.300 0.185 0.000 1.148 182 P CA 0.817 64.000 63.100 0.139 0.000 0.822 182 P CB 0.141 31.895 31.700 0.090 0.000 0.784 183 E N -0.538 119.740 120.200 0.129 0.000 2.152 183 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 183 E C 2.046 178.739 176.600 0.156 0.000 0.983 183 E CA 1.200 57.670 56.400 0.116 0.000 0.818 183 E CB -0.513 29.232 29.700 0.075 0.000 0.758 183 E HN 0.270 nan 8.360 nan 0.000 0.467 184 Q N -0.724 119.196 119.800 0.199 0.000 2.084 184 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 184 Q C 1.925 178.213 176.000 0.481 0.000 0.978 184 Q CA 1.329 57.316 55.803 0.305 0.000 0.844 184 Q CB -0.433 28.474 28.738 0.282 0.000 0.898 184 Q HN 0.502 nan 8.270 nan 0.000 0.426 185 W N 1.980 123.387 121.300 0.178 0.000 2.333 185 W HA -0.258 4.401 4.660 -0.001 0.000 0.316 185 W C 1.246 177.912 176.519 0.246 0.000 1.215 185 W CA 1.360 58.809 57.345 0.173 0.000 1.278 185 W CB 0.061 29.531 29.460 0.017 0.000 1.154 185 W HN 0.045 nan 8.180 nan 0.000 0.486 186 K N 0.171 120.636 120.400 0.109 0.000 2.362 186 K HA -0.067 4.252 4.320 -0.001 0.000 0.200 186 K C 1.631 178.203 176.600 -0.047 0.000 1.046 186 K CA 1.231 57.491 56.287 -0.045 0.000 0.952 186 K CB -0.214 32.301 32.500 0.025 0.000 0.753 186 K HN -0.109 nan 8.250 nan 0.000 0.466 187 S N 0.039 115.734 115.700 -0.009 0.000 2.614 187 S HA 0.108 4.577 4.470 -0.001 0.000 0.230 187 S C -0.645 173.690 174.600 -0.441 0.000 0.952 187 S CA -0.198 57.895 58.200 -0.179 0.000 0.949 187 S CB -0.060 63.036 63.200 -0.174 0.000 0.786 187 S HN 0.288 nan 8.310 nan 0.000 0.478 188 H N -0.778 118.256 119.070 -0.060 0.000 2.895 188 H HA 0.430 4.985 4.556 -0.001 0.000 0.373 188 H C 0.670 175.901 175.328 -0.162 0.000 1.174 188 H CA -0.908 55.062 56.048 -0.130 0.000 1.144 188 H CB 1.162 30.779 29.762 -0.242 0.000 1.793 188 H HN -0.117 nan 8.280 nan 0.000 0.551 189 R N 0.572 121.050 120.500 -0.037 0.000 2.119 189 R HA 0.086 4.426 4.340 -0.001 0.000 0.222 189 R C -0.084 176.175 176.300 -0.069 0.000 1.088 189 R CA 1.053 57.114 56.100 -0.066 0.000 0.984 189 R CB 0.264 30.535 30.300 -0.048 0.000 0.884 189 R HN 0.605 nan 8.270 nan 0.000 0.447 190 S N -1.703 113.955 115.700 -0.068 0.000 2.588 190 S HA 0.462 4.932 4.470 -0.001 0.000 0.269 190 S C -1.506 173.049 174.600 -0.075 0.000 1.157 190 S CA -1.036 57.158 58.200 -0.010 0.000 0.824 190 S CB 1.306 64.511 63.200 0.007 0.000 1.126 190 S HN 0.073 nan 8.310 nan 0.000 0.464 191 Y N 0.154 120.525 120.300 0.118 0.000 2.462 191 Y HA 0.731 5.281 4.550 -0.001 0.000 0.346 191 Y C 0.055 176.071 175.900 0.193 0.000 0.976 191 Y CA -0.357 57.860 58.100 0.195 0.000 1.044 191 Y CB 2.818 41.489 38.460 0.350 0.000 1.230 191 Y HN 0.864 nan 8.280 nan 0.000 0.455 192 S N 1.248 117.132 115.700 0.306 0.000 2.526 192 S HA 0.412 4.881 4.470 -0.001 0.000 0.293 192 S C -1.438 173.170 174.600 0.013 0.000 1.092 192 S CA -0.689 57.600 58.200 0.148 0.000 0.980 192 S CB 1.665 64.889 63.200 0.040 0.000 1.048 192 S HN 0.746 nan 8.310 nan 0.000 0.483 193 c N 3.696 122.131 118.600 -0.276 0.000 2.273 193 c HA 0.513 5.082 4.570 -0.001 0.000 0.328 193 c C -0.449 173.387 174.090 -0.424 0.000 1.275 193 c CA -0.292 55.584 56.329 -0.755 0.000 1.704 193 c CB -0.808 41.160 42.510 -0.903 0.000 2.326 193 c HN 0.823 nan 8.230 nan 0.000 0.517 194 Q N 4.552 124.129 119.800 -0.372 0.000 2.333 194 Q HA 0.565 4.904 4.340 -0.001 0.000 0.265 194 Q C -1.076 174.783 176.000 -0.234 0.000 0.989 194 Q CA -0.504 55.164 55.803 -0.226 0.000 0.842 194 Q CB 2.299 30.951 28.738 -0.142 0.000 1.262 194 Q HN 0.621 nan 8.270 nan 0.000 0.451 195 V N 2.593 122.385 119.914 -0.203 0.000 2.409 195 V HA 0.361 4.481 4.120 -0.001 0.000 0.291 195 V C -0.245 175.761 176.094 -0.147 0.000 1.020 195 V CA -0.480 61.698 62.300 -0.204 0.000 0.848 195 V CB 1.848 33.522 31.823 -0.249 0.000 0.990 195 V HN 0.745 nan 8.190 nan 0.000 0.430 196 T N 4.744 119.226 114.554 -0.121 0.000 2.794 196 T HA 0.481 4.830 4.350 -0.001 0.000 0.280 196 T C -0.725 173.946 174.700 -0.049 0.000 0.987 196 T CA -0.285 61.770 62.100 -0.075 0.000 0.993 196 T CB 0.518 69.346 68.868 -0.066 0.000 0.939 196 T HN 0.747 nan 8.240 nan 0.000 0.449 197 H N 2.725 121.715 119.070 -0.134 0.000 2.877 197 H HA 0.161 4.716 4.556 -0.001 0.000 0.347 197 H C -0.430 174.853 175.328 -0.075 0.000 1.042 197 H CA -0.410 55.560 56.048 -0.129 0.000 1.276 197 H CB 1.014 30.677 29.762 -0.165 0.000 1.681 197 H HN 0.647 nan 8.280 nan 0.000 0.521 198 E N 3.418 123.359 120.200 -0.431 0.000 2.440 198 E HA -0.223 4.126 4.350 -0.001 0.000 0.246 198 E C 0.999 177.522 176.600 -0.129 0.000 1.165 198 E CA 1.234 57.462 56.400 -0.287 0.000 0.726 198 E CB -1.697 27.819 29.700 -0.306 0.000 1.271 198 E HN 1.126 nan 8.360 nan 0.000 0.397 199 G N -1.195 107.545 108.800 -0.101 0.000 2.212 199 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.266 199 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.266 199 G C 0.345 175.220 174.900 -0.041 0.000 0.978 199 G CA 0.652 45.715 45.100 -0.061 0.000 0.632 199 G HN 0.426 nan 8.290 nan 0.000 0.537 200 S N 0.308 115.990 115.700 -0.029 0.000 2.549 200 S HA 0.718 5.187 4.470 -0.001 0.000 0.297 200 S C 0.086 174.673 174.600 -0.022 0.000 1.115 200 S CA -0.109 58.081 58.200 -0.017 0.000 1.059 200 S CB 1.947 65.147 63.200 -0.001 0.000 1.046 200 S HN 0.395 nan 8.310 nan 0.000 0.506 201 T N 2.167 116.702 114.554 -0.032 0.000 2.824 201 T HA 0.543 4.892 4.350 -0.001 0.000 0.280 201 T C -0.471 174.197 174.700 -0.054 0.000 0.995 201 T CA -0.499 61.571 62.100 -0.050 0.000 1.009 201 T CB 1.136 69.973 68.868 -0.053 0.000 0.955 201 T HN 0.317 nan 8.240 nan 0.000 0.452 202 V N 2.907 122.776 119.914 -0.076 0.000 2.513 202 V HA 0.601 4.720 4.120 -0.001 0.000 0.299 202 V C -0.039 175.994 176.094 -0.103 0.000 1.035 202 V CA -0.694 61.558 62.300 -0.080 0.000 0.889 202 V CB 1.679 33.448 31.823 -0.091 0.000 0.988 202 V HN 0.919 nan 8.190 nan 0.000 0.440 203 E N 3.700 123.846 120.200 -0.090 0.000 2.314 203 E HA 0.572 4.922 4.350 -0.001 0.000 0.272 203 E C -1.581 174.967 176.600 -0.086 0.000 0.884 203 E CA -0.887 55.453 56.400 -0.100 0.000 0.753 203 E CB 2.012 31.667 29.700 -0.076 0.000 1.213 203 E HN 0.442 nan 8.360 nan 0.000 0.432 204 K N 1.784 122.125 120.400 -0.097 0.000 2.426 204 K HA 0.520 4.840 4.320 -0.001 0.000 0.251 204 K C -1.262 175.322 176.600 -0.026 0.000 0.941 204 K CA -0.746 55.500 56.287 -0.068 0.000 0.808 204 K CB 2.255 34.697 32.500 -0.097 0.000 1.265 204 K HN 0.605 nan 8.250 nan 0.000 0.432 205 T N 0.653 115.215 114.554 0.013 0.000 2.893 205 T HA 0.581 4.931 4.350 -0.001 0.000 0.293 205 T C -0.449 174.315 174.700 0.106 0.000 1.027 205 T CA -0.756 61.386 62.100 0.071 0.000 0.988 205 T CB 1.697 70.594 68.868 0.047 0.000 1.043 205 T HN 0.353 nan 8.240 nan 0.000 0.461 206 V N -0.678 119.354 119.914 0.197 0.000 3.001 206 V HA 1.056 5.176 4.120 -0.001 0.000 0.314 206 V C -0.541 175.697 176.094 0.240 0.000 1.099 206 V CA -1.399 61.046 62.300 0.242 0.000 0.989 206 V CB 1.513 33.555 31.823 0.366 0.000 1.040 206 V HN 1.154 nan 8.190 nan 0.000 0.434 207 A N 2.523 125.443 122.820 0.168 0.000 2.414 207 A HA 0.991 5.310 4.320 -0.001 0.000 0.306 207 A C -2.567 174.954 177.584 -0.106 0.000 1.054 207 A CA -1.641 50.398 52.037 0.002 0.000 0.724 207 A CB 1.013 20.012 19.000 -0.002 0.000 1.267 207 A HN 0.826 nan 8.150 nan 0.000 0.418 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 62.721 63.100 -0.631 0.000 0.800 208 P CB 0.000 31.106 31.700 -0.991 0.000 0.726