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 1iub_1_A DATA FIRST_RESID 1 DATA SEQUENCE PTEFLYTSKI AAISWAATGG RQQRVYFQDL NGKIREAQRG GDNPWTGGSS DATA SEQUENCE QNVIGEAKLF SPLAAVTWKS AQGIQIRVYC VNKDNILSEF VYDGSKWITG DATA SEQUENCE QLGSVGVKVG SNSKLAALQW GGSESAPPNI RVYYQKSNGS GSSIHEYVWS DATA SEQUENCE GKWTAGASFG STVPGTGIGA TAIGPGRLRI YYQATDNKIR EHCWDSNSWY DATA SEQUENCE VGGFSASASA GVSIAAISWG STPNIRVYWQ KGREELYEAA YGGSWNTPGQ DATA SEQUENCE IKDASRPTPS LPDTFIAANS SGNIDISVFF QASGVSLQQW QWISGKGWSI DATA SEQUENCE GAVVPTGTPA GW 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.123 177.300 -0.295 0.000 1.155 1 P CA 0.000 62.821 63.100 -0.465 0.000 0.800 1 P CB 0.000 31.255 31.700 -0.741 0.000 0.726 2 T N -3.563 110.881 114.554 -0.183 0.000 2.693 2 T HA 0.522 4.872 4.350 0.000 0.000 0.278 2 T C 0.201 174.885 174.700 -0.027 0.000 0.994 2 T CA -0.584 61.466 62.100 -0.083 0.000 1.033 2 T CB 1.806 70.654 68.868 -0.032 0.000 1.342 2 T HN 0.431 nan 8.240 nan 0.000 0.538 3 E N -0.401 119.824 120.200 0.042 0.000 2.465 3 E HA 0.229 4.579 4.350 0.000 0.000 0.195 3 E C -0.634 176.095 176.600 0.214 0.000 1.028 3 E CA -0.396 56.060 56.400 0.093 0.000 0.899 3 E CB 0.187 29.938 29.700 0.085 0.000 1.032 3 E HN 0.391 nan 8.360 nan 0.000 0.468 4 F N 2.248 122.195 119.950 -0.005 0.000 2.472 4 F HA 0.168 4.695 4.527 0.000 0.000 0.364 4 F C -0.033 175.797 175.800 0.050 0.000 1.090 4 F CA -1.792 56.207 58.000 -0.002 0.000 1.188 4 F CB 0.301 39.196 39.000 -0.176 0.000 1.105 4 F HN -0.079 nan 8.300 nan 0.000 0.536 5 L N 8.794 130.185 121.223 0.280 0.000 2.410 5 L HA 0.131 4.471 4.340 0.000 0.000 0.273 5 L C -1.055 175.748 176.870 -0.112 0.000 1.144 5 L CA -0.199 54.675 54.840 0.056 0.000 0.863 5 L CB -0.105 41.961 42.059 0.011 0.000 1.140 5 L HN 0.534 nan 8.230 nan 0.000 0.463 6 Y N 5.630 125.864 120.300 -0.110 0.000 2.544 6 Y HA 0.298 4.848 4.550 0.000 0.000 0.330 6 Y C 1.130 177.085 175.900 0.091 0.000 1.136 6 Y CA 0.278 58.309 58.100 -0.115 0.000 1.417 6 Y CB 0.042 38.474 38.460 -0.047 0.000 1.229 6 Y HN 0.954 nan 8.280 nan 0.000 0.532 7 T N 1.219 115.494 114.554 -0.466 0.000 4.743 7 T HA -0.220 4.130 4.350 0.000 0.000 0.303 7 T C -0.005 174.855 174.700 0.267 0.000 1.251 7 T CA 0.556 62.535 62.100 -0.202 0.000 2.422 7 T CB -2.313 66.358 68.868 -0.328 0.000 1.789 7 T HN 0.987 nan 8.240 nan 0.000 0.988 8 S N 0.486 116.267 115.700 0.134 0.000 2.562 8 S HA 0.526 4.996 4.470 0.000 0.000 0.281 8 S C 0.423 175.204 174.600 0.302 0.000 1.333 8 S CA -0.417 57.914 58.200 0.218 0.000 1.052 8 S CB 0.639 64.003 63.200 0.273 0.000 0.884 8 S HN 0.587 nan 8.310 nan 0.000 0.506 9 K N 2.632 123.131 120.400 0.165 0.000 2.107 9 K HA 0.608 4.928 4.320 0.000 0.000 0.251 9 K C -0.442 176.306 176.600 0.245 0.000 1.012 9 K CA -0.078 56.248 56.287 0.065 0.000 0.920 9 K CB 0.526 32.934 32.500 -0.154 0.000 1.033 9 K HN 0.602 nan 8.250 nan 0.000 0.478 10 I N 0.313 121.040 120.570 0.263 0.000 2.828 10 I HA 0.632 4.802 4.170 0.000 0.000 0.302 10 I C -1.003 175.258 176.117 0.240 0.000 1.101 10 I CA -1.244 60.222 61.300 0.278 0.000 1.031 10 I CB 2.364 40.545 38.000 0.303 0.000 1.231 10 I HN 0.538 nan 8.210 nan 0.000 0.427 11 A N 3.383 126.340 122.820 0.228 0.000 2.486 11 A HA 0.965 5.285 4.320 0.000 0.000 0.300 11 A C -1.295 176.431 177.584 0.236 0.000 1.048 11 A CA -0.514 51.684 52.037 0.268 0.000 0.696 11 A CB 1.851 21.030 19.000 0.298 0.000 1.278 11 A HN 0.902 nan 8.150 nan 0.000 0.405 12 A N 1.599 124.567 122.820 0.246 0.000 2.515 12 A HA 0.875 5.195 4.320 0.000 0.000 0.298 12 A C -0.617 177.161 177.584 0.324 0.000 1.059 12 A CA -0.330 51.813 52.037 0.176 0.000 0.698 12 A CB 0.903 19.916 19.000 0.022 0.000 1.289 12 A HN 1.920 nan 8.150 nan 0.000 0.404 13 I N -1.280 119.494 120.570 0.340 0.000 3.074 13 I HA 0.943 5.113 4.170 0.000 0.000 0.310 13 I C -0.429 175.896 176.117 0.347 0.000 1.153 13 I CA -0.853 60.683 61.300 0.394 0.000 0.993 13 I CB 2.496 40.781 38.000 0.475 0.000 1.237 13 I HN 0.857 nan 8.210 nan 0.000 0.443 14 S N 1.038 116.961 115.700 0.372 0.000 2.567 14 S HA 0.783 5.253 4.470 0.000 0.000 0.270 14 S C -1.819 173.006 174.600 0.375 0.000 1.152 14 S CA -0.774 57.547 58.200 0.202 0.000 0.835 14 S CB 1.201 64.461 63.200 0.100 0.000 1.115 14 S HN 1.256 nan 8.310 nan 0.000 0.459 15 W N 0.033 121.389 121.300 0.094 0.000 3.213 15 W HA 0.863 5.523 4.660 0.001 0.000 0.318 15 W C -0.764 175.789 176.519 0.056 0.000 1.248 15 W CA -0.968 56.430 57.345 0.087 0.000 1.187 15 W CB 0.762 30.274 29.460 0.086 0.000 1.403 15 W HN 0.963 nan 8.180 nan 0.000 0.556 16 A N 1.997 124.957 122.820 0.233 0.000 2.388 16 A HA 0.820 5.140 4.320 0.000 0.000 0.257 16 A C -0.218 177.480 177.584 0.189 0.000 1.095 16 A CA 0.174 52.280 52.037 0.115 0.000 0.791 16 A CB 0.103 19.173 19.000 0.117 0.000 1.029 16 A HN 1.776 nan 8.150 nan 0.000 0.489 17 A N 1.466 124.333 122.820 0.078 0.000 2.549 17 A HA 0.695 5.015 4.320 0.000 0.000 0.297 17 A C 0.074 177.689 177.584 0.052 0.000 1.061 17 A CA -0.010 52.099 52.037 0.120 0.000 0.690 17 A CB 0.535 19.613 19.000 0.130 0.000 1.287 17 A HN 1.773 nan 8.150 nan 0.000 0.402 18 T N -0.116 114.476 114.554 0.062 0.000 2.792 18 T HA 0.451 4.801 4.350 0.000 0.000 0.286 18 T C 1.173 175.882 174.700 0.013 0.000 0.970 18 T CA 0.839 62.960 62.100 0.035 0.000 1.187 18 T CB 0.303 69.194 68.868 0.038 0.000 0.915 18 T HN 2.543 nan 8.240 nan 0.000 0.529 19 G N 1.500 110.297 108.800 -0.005 0.000 2.184 19 G HA2 0.380 4.341 3.960 0.000 0.000 0.206 19 G HA3 0.380 4.341 3.960 0.000 0.000 0.206 19 G C 0.504 175.374 174.900 -0.049 0.000 0.995 19 G CA -0.197 44.889 45.100 -0.022 0.000 0.651 19 G HN 2.391 nan 8.290 nan 0.000 0.511 20 G N -1.183 107.582 108.800 -0.057 0.000 2.348 20 G HA2 0.447 4.407 3.960 0.000 0.000 0.606 20 G HA3 0.447 4.407 3.960 0.000 0.000 0.606 20 G C -0.425 174.391 174.900 -0.141 0.000 1.466 20 G CA 0.201 45.243 45.100 -0.096 0.000 0.950 20 G HN 0.931 nan 8.290 nan 0.000 0.657 21 R N 0.927 121.329 120.500 -0.163 0.000 2.522 21 R HA 0.250 4.590 4.340 0.000 0.000 0.284 21 R C -0.395 175.686 176.300 -0.364 0.000 1.032 21 R CA 0.105 56.072 56.100 -0.222 0.000 1.049 21 R CB 0.347 30.547 30.300 -0.168 0.000 0.956 21 R HN 0.460 nan 8.270 nan 0.000 0.422 22 Q N 3.428 122.868 119.800 -0.600 0.000 2.293 22 Q HA 0.243 4.583 4.340 0.000 0.000 0.261 22 Q C -0.847 174.646 176.000 -0.844 0.000 0.960 22 Q CA -0.323 54.958 55.803 -0.869 0.000 0.882 22 Q CB 2.253 30.103 28.738 -1.479 0.000 1.275 22 Q HN 0.633 nan 8.270 nan 0.000 0.445 23 Q N 1.744 121.204 119.800 -0.566 0.000 2.397 23 Q HA 0.627 4.967 4.340 0.000 0.000 0.275 23 Q C -0.662 175.268 176.000 -0.117 0.000 1.090 23 Q CA -0.981 54.659 55.803 -0.271 0.000 0.809 23 Q CB 2.438 31.110 28.738 -0.110 0.000 1.362 23 Q HN 0.211 nan 8.270 nan 0.000 0.431 24 R N 0.889 121.423 120.500 0.057 0.000 2.621 24 R HA 0.645 4.985 4.340 0.000 0.000 0.284 24 R C -1.343 174.867 176.300 -0.150 0.000 0.998 24 R CA -0.693 55.407 56.100 0.001 0.000 0.895 24 R CB 2.026 32.379 30.300 0.088 0.000 1.195 24 R HN 0.418 nan 8.270 nan 0.000 0.450 25 V N 3.172 122.847 119.914 -0.398 0.000 2.735 25 V HA 0.535 4.655 4.120 0.000 0.000 0.310 25 V C -1.151 174.511 176.094 -0.720 0.000 1.061 25 V CA -0.916 61.068 62.300 -0.526 0.000 0.913 25 V CB 1.955 33.379 31.823 -0.665 0.000 1.005 25 V HN 0.579 nan 8.190 nan 0.000 0.428 26 Y N 4.624 124.898 120.300 -0.044 0.000 2.393 26 Y HA 0.824 5.374 4.550 0.000 0.000 0.341 26 Y C -0.229 175.689 175.900 0.030 0.000 0.988 26 Y CA -0.801 57.245 58.100 -0.089 0.000 1.078 26 Y CB 1.941 40.364 38.460 -0.062 0.000 1.203 26 Y HN 0.711 nan 8.280 nan 0.000 0.453 27 F N -0.893 119.048 119.950 -0.015 0.000 2.711 27 F HA 0.584 5.111 4.527 0.000 0.000 0.313 27 F C -1.503 174.325 175.800 0.046 0.000 1.141 27 F CA -1.409 56.606 58.000 0.025 0.000 0.941 27 F CB 1.744 40.644 39.000 -0.166 0.000 1.349 27 F HN 0.381 nan 8.300 nan 0.000 0.464 28 Q N 1.516 121.529 119.800 0.355 0.000 2.245 28 Q HA 0.400 4.740 4.340 0.000 0.000 0.256 28 Q C -1.253 174.926 176.000 0.299 0.000 0.942 28 Q CA -0.814 55.086 55.803 0.162 0.000 0.896 28 Q CB 1.637 30.422 28.738 0.079 0.000 1.272 28 Q HN 0.773 nan 8.270 nan 0.000 0.442 29 D N 1.561 122.030 120.400 0.115 0.000 2.478 29 D HA 0.084 4.724 4.640 0.000 0.000 0.263 29 D C 0.894 177.225 176.300 0.052 0.000 1.153 29 D CA -0.481 53.611 54.000 0.154 0.000 1.038 29 D CB 0.502 41.353 40.800 0.085 0.000 1.120 29 D HN 0.609 nan 8.370 nan 0.000 0.564 30 L N -0.666 120.588 121.223 0.052 0.000 2.261 30 L HA -0.130 4.210 4.340 0.000 0.000 0.216 30 L C 1.271 178.123 176.870 -0.030 0.000 1.114 30 L CA 1.242 56.085 54.840 0.005 0.000 0.777 30 L CB -0.784 41.290 42.059 0.026 0.000 0.910 30 L HN 0.413 nan 8.230 nan 0.000 0.440 31 N N -0.689 117.994 118.700 -0.028 0.000 2.336 31 N HA 0.095 4.835 4.740 0.000 0.000 0.189 31 N C 1.192 176.665 175.510 -0.062 0.000 1.113 31 N CA 0.564 53.590 53.050 -0.040 0.000 0.858 31 N CB 0.679 39.147 38.487 -0.032 0.000 0.970 31 N HN 0.341 nan 8.380 nan 0.000 0.471 32 G N 0.460 109.208 108.800 -0.086 0.000 2.176 32 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 32 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 32 G C 0.027 174.879 174.900 -0.080 0.000 0.979 32 G CA -0.074 44.967 45.100 -0.099 0.000 0.641 32 G HN 0.144 nan 8.290 nan 0.000 0.530 33 K N 0.682 121.028 120.400 -0.089 0.000 2.218 33 K HA 0.577 4.897 4.320 0.000 0.000 0.276 33 K C 0.743 177.241 176.600 -0.170 0.000 1.022 33 K CA -0.482 55.727 56.287 -0.129 0.000 0.946 33 K CB 0.579 32.992 32.500 -0.145 0.000 1.000 33 K HN 0.134 nan 8.250 nan 0.000 0.468 34 I N 4.177 124.619 120.570 -0.213 0.000 2.325 34 I HA 0.249 4.419 4.170 0.000 0.000 0.291 34 I C 0.531 176.402 176.117 -0.410 0.000 1.019 34 I CA -0.167 60.980 61.300 -0.255 0.000 1.302 34 I CB 0.737 38.641 38.000 -0.160 0.000 1.401 34 I HN 0.447 nan 8.210 nan 0.000 0.485 35 R N 4.052 124.175 120.500 -0.628 0.000 2.758 35 R HA 0.577 4.917 4.340 0.000 0.000 0.265 35 R C -0.310 175.562 176.300 -0.713 0.000 1.016 35 R CA -0.846 54.809 56.100 -0.740 0.000 1.040 35 R CB 2.255 31.959 30.300 -0.994 0.000 1.152 35 R HN 0.561 nan 8.270 nan 0.000 0.503 36 E N 0.617 120.520 120.200 -0.495 0.000 2.248 36 E HA 0.553 4.903 4.350 0.000 0.000 0.267 36 E C -1.741 174.711 176.600 -0.247 0.000 0.877 36 E CA -0.703 55.439 56.400 -0.431 0.000 0.759 36 E CB 1.972 31.521 29.700 -0.252 0.000 1.182 36 E HN 0.671 nan 8.360 nan 0.000 0.418 37 A N 3.507 126.217 122.820 -0.183 0.000 2.374 37 A HA 0.622 4.942 4.320 0.000 0.000 0.317 37 A C -1.242 176.428 177.584 0.143 0.000 1.094 37 A CA -0.708 51.346 52.037 0.028 0.000 0.765 37 A CB 1.624 20.634 19.000 0.017 0.000 1.268 37 A HN 0.596 nan 8.150 nan 0.000 0.438 38 Q N 0.249 120.190 119.800 0.235 0.000 2.413 38 Q HA 0.766 5.106 4.340 0.000 0.000 0.276 38 Q C -0.589 175.386 176.000 -0.043 0.000 1.099 38 Q CA -0.468 55.406 55.803 0.118 0.000 0.814 38 Q CB 2.418 31.162 28.738 0.009 0.000 1.379 38 Q HN 0.680 nan 8.270 nan 0.000 0.436 39 R N -0.015 120.231 120.500 -0.423 0.000 2.564 39 R HA 0.757 5.097 4.340 0.000 0.000 0.284 39 R C -1.218 174.774 176.300 -0.514 0.000 1.031 39 R CA -0.583 55.076 56.100 -0.736 0.000 0.904 39 R CB 1.560 30.839 30.300 -1.702 0.000 1.199 39 R HN 0.842 nan 8.270 nan 0.000 0.443 40 G N 1.625 110.194 108.800 -0.385 0.000 2.487 40 G HA2 0.521 4.481 3.960 0.000 0.000 0.314 40 G HA3 0.521 4.481 3.960 0.000 0.000 0.314 40 G C 0.317 175.061 174.900 -0.260 0.000 1.267 40 G CA 0.086 45.010 45.100 -0.292 0.000 0.937 40 G HN 0.946 nan 8.290 nan 0.000 0.481 41 G N 2.691 111.344 108.800 -0.244 0.000 2.574 41 G HA2 -0.313 3.647 3.960 0.000 0.000 0.286 41 G HA3 -0.313 3.647 3.960 0.000 0.000 0.286 41 G C 0.618 175.394 174.900 -0.207 0.000 1.212 41 G CA 0.567 45.553 45.100 -0.190 0.000 0.979 41 G HN 0.572 nan 8.290 nan 0.000 0.557 42 D N 1.780 122.084 120.400 -0.159 0.000 2.349 42 D HA 0.079 4.719 4.640 0.000 0.000 0.214 42 D C 1.024 177.236 176.300 -0.146 0.000 1.063 42 D CA -0.122 53.791 54.000 -0.145 0.000 0.847 42 D CB -0.152 40.589 40.800 -0.098 0.000 0.933 42 D HN 0.330 nan 8.370 nan 0.000 0.513 43 N N 2.336 120.942 118.700 -0.156 0.000 2.307 43 N HA 0.049 4.789 4.740 0.000 0.000 0.230 43 N C -2.350 173.067 175.510 -0.155 0.000 1.297 43 N CA -0.398 52.574 53.050 -0.131 0.000 0.884 43 N CB -0.150 38.263 38.487 -0.123 0.000 1.115 43 N HN -0.041 nan 8.380 nan 0.000 0.436 44 P HA 0.048 nan 4.420 nan 0.000 0.269 44 P C -0.344 176.945 177.300 -0.018 0.000 1.215 44 P CA -0.040 63.050 63.100 -0.018 0.000 0.780 44 P CB 0.337 32.051 31.700 0.023 0.000 0.898 45 W N 1.400 122.676 121.300 -0.040 0.000 2.170 45 W HA 0.248 4.908 4.660 0.000 0.000 0.342 45 W C 0.997 177.490 176.519 -0.044 0.000 1.294 45 W CA 0.543 57.862 57.345 -0.043 0.000 1.246 45 W CB 0.063 29.496 29.460 -0.044 0.000 1.156 45 W HN 0.317 nan 8.180 nan 0.000 0.572 46 T N 0.262 114.952 114.554 0.228 0.000 2.910 46 T HA 0.854 5.204 4.350 0.000 0.000 0.287 46 T C 0.512 175.283 174.700 0.119 0.000 1.050 46 T CA -0.169 62.003 62.100 0.119 0.000 1.011 46 T CB 1.428 70.326 68.868 0.050 0.000 1.195 46 T HN 1.295 nan 8.240 nan 0.000 0.540 47 G N 0.061 108.898 108.800 0.062 0.000 2.553 47 G HA2 0.269 4.229 3.960 0.000 0.000 0.242 47 G HA3 0.269 4.229 3.960 0.000 0.000 0.242 47 G C 0.899 175.821 174.900 0.036 0.000 1.277 47 G CA 0.875 45.996 45.100 0.035 0.000 0.910 47 G HN 2.564 nan 8.290 nan 0.000 0.576 48 G N -2.014 106.801 108.800 0.024 0.000 2.184 48 G HA2 0.117 4.077 3.960 0.000 0.000 0.264 48 G HA3 0.117 4.077 3.960 0.000 0.000 0.264 48 G C 1.085 176.037 174.900 0.085 0.000 0.975 48 G CA 1.976 47.149 45.100 0.123 0.000 0.642 48 G HN 2.617 nan 8.290 nan 0.000 0.536 49 S N -0.631 115.072 115.700 0.006 0.000 2.738 49 S HA 0.692 5.162 4.470 0.000 0.000 0.284 49 S C 1.800 176.374 174.600 -0.043 0.000 1.146 49 S CA 0.834 59.033 58.200 -0.002 0.000 0.997 49 S CB 1.478 64.677 63.200 -0.001 0.000 1.081 49 S HN 1.465 nan 8.310 nan 0.000 0.553 50 S N -0.062 115.619 115.700 -0.033 0.000 2.500 50 S HA -0.097 4.373 4.470 0.000 0.000 0.239 50 S C 1.281 175.840 174.600 -0.067 0.000 0.989 50 S CA 0.522 58.690 58.200 -0.054 0.000 0.951 50 S CB -0.560 62.622 63.200 -0.031 0.000 0.759 50 S HN 0.684 nan 8.310 nan 0.000 0.523 51 Q N 1.213 120.981 119.800 -0.053 0.000 2.425 51 Q HA 0.213 4.553 4.340 0.000 0.000 0.204 51 Q C 0.292 176.249 176.000 -0.071 0.000 0.933 51 Q CA 0.333 56.106 55.803 -0.049 0.000 0.939 51 Q CB -0.198 28.525 28.738 -0.025 0.000 1.044 51 Q HN 0.672 nan 8.270 nan 0.000 0.513 52 N N 0.565 119.202 118.700 -0.105 0.000 2.458 52 N HA 0.109 4.849 4.740 0.000 0.000 0.274 52 N C -0.653 174.705 175.510 -0.254 0.000 1.242 52 N CA 0.025 52.987 53.050 -0.146 0.000 0.904 52 N CB 1.549 39.961 38.487 -0.125 0.000 1.206 52 N HN -0.076 nan 8.380 nan 0.000 0.510 53 V N 2.236 121.999 119.914 -0.250 0.000 2.488 53 V HA 0.172 4.292 4.120 0.000 0.000 0.277 53 V C 1.638 177.465 176.094 -0.445 0.000 1.046 53 V CA -0.211 61.892 62.300 -0.328 0.000 0.986 53 V CB 1.141 32.815 31.823 -0.248 0.000 0.989 53 V HN 0.285 nan 8.190 nan 0.000 0.475 54 I N 1.754 121.935 120.570 -0.648 0.000 4.070 54 I HA 0.723 4.893 4.170 0.000 0.000 0.328 54 I C 0.747 176.231 176.117 -1.055 0.000 1.298 54 I CA 0.478 61.193 61.300 -0.975 0.000 1.173 54 I CB 0.555 37.615 38.000 -1.567 0.000 1.051 54 I HN 0.674 nan 8.210 nan 0.000 0.409 55 G N 0.724 108.985 108.800 -0.899 0.000 2.325 55 G HA2 0.319 4.279 3.960 0.000 0.000 0.295 55 G HA3 0.319 4.279 3.960 0.000 0.000 0.295 55 G C -2.070 172.581 174.900 -0.416 0.000 1.274 55 G CA -0.522 43.975 45.100 -1.005 0.000 0.857 55 G HN 0.218 nan 8.290 nan 0.000 0.499 56 E N -1.187 118.971 120.200 -0.070 0.000 2.416 56 E HA 0.766 5.116 4.350 0.000 0.000 0.273 56 E C -0.605 176.092 176.600 0.161 0.000 0.935 56 E CA -0.513 55.905 56.400 0.030 0.000 0.784 56 E CB 2.375 32.074 29.700 -0.002 0.000 1.301 56 E HN 1.380 nan 8.360 nan 0.000 0.454 57 A N 1.599 124.452 122.820 0.055 0.000 2.564 57 A HA 0.441 4.761 4.320 0.000 0.000 0.291 57 A C -1.387 176.189 177.584 -0.014 0.000 1.102 57 A CA -0.777 51.275 52.037 0.025 0.000 0.660 57 A CB 0.953 19.967 19.000 0.023 0.000 1.283 57 A HN 0.654 nan 8.150 nan 0.000 0.430 58 K N 0.491 120.879 120.400 -0.020 0.000 2.336 58 K HA 0.421 4.741 4.320 0.000 0.000 0.262 58 K C -0.698 175.879 176.600 -0.038 0.000 0.992 58 K CA -0.222 56.056 56.287 -0.016 0.000 0.927 58 K CB 0.170 32.672 32.500 0.003 0.000 0.956 58 K HN 0.488 nan 8.250 nan 0.000 0.495 59 L N 2.911 124.099 121.223 -0.059 0.000 2.453 59 L HA 0.055 4.395 4.340 0.000 0.000 0.272 59 L C -0.166 176.635 176.870 -0.114 0.000 1.182 59 L CA 0.280 54.972 54.840 -0.246 0.000 0.858 59 L CB -0.551 41.328 42.059 -0.301 0.000 1.120 59 L HN 0.850 nan 8.230 nan 0.000 0.474 60 F N 0.358 120.320 119.950 0.019 0.000 2.926 60 F HA -0.261 4.266 4.527 0.000 0.000 0.288 60 F C 1.059 176.842 175.800 -0.028 0.000 0.756 60 F CA 0.475 58.477 58.000 0.004 0.000 1.292 60 F CB -1.660 37.346 39.000 0.009 0.000 1.482 60 F HN 0.558 nan 8.300 nan 0.000 0.400 61 S N 2.367 118.107 115.700 0.066 0.000 2.560 61 S HA 0.318 4.788 4.470 0.000 0.000 0.284 61 S C -1.295 173.304 174.600 -0.002 0.000 1.327 61 S CA -1.013 57.202 58.200 0.025 0.000 1.055 61 S CB 0.780 63.979 63.200 -0.001 0.000 0.868 61 S HN 0.125 nan 8.310 nan 0.000 0.506 62 P HA 0.312 nan 4.420 nan 0.000 0.272 62 P C -0.943 176.363 177.300 0.010 0.000 1.240 62 P CA -0.329 62.744 63.100 -0.045 0.000 0.791 62 P CB 0.467 32.151 31.700 -0.026 0.000 0.978 63 L N 0.120 121.369 121.223 0.044 0.000 2.424 63 L HA 0.795 5.135 4.340 0.000 0.000 0.258 63 L C -0.550 176.416 176.870 0.160 0.000 0.995 63 L CA -0.779 54.120 54.840 0.099 0.000 0.821 63 L CB 2.282 44.411 42.059 0.117 0.000 1.383 63 L HN 0.495 nan 8.230 nan 0.000 0.410 64 A N 1.703 124.649 122.820 0.209 0.000 2.604 64 A HA 0.982 5.302 4.320 0.000 0.000 0.295 64 A C -1.764 176.003 177.584 0.304 0.000 1.067 64 A CA -0.058 52.152 52.037 0.288 0.000 0.683 64 A CB 2.018 21.213 19.000 0.324 0.000 1.281 64 A HN 0.914 nan 8.150 nan 0.000 0.407 65 A N -0.023 122.993 122.820 0.326 0.000 2.574 65 A HA 0.889 5.209 4.320 0.000 0.000 0.297 65 A C -0.694 177.103 177.584 0.354 0.000 1.062 65 A CA 0.007 52.205 52.037 0.269 0.000 0.686 65 A CB 1.201 20.310 19.000 0.181 0.000 1.285 65 A HN 2.406 nan 8.150 nan 0.000 0.403 66 V N -1.765 118.357 119.914 0.346 0.000 3.159 66 V HA 1.000 5.120 4.120 0.000 0.000 0.308 66 V C -0.484 175.796 176.094 0.310 0.000 1.190 66 V CA -0.095 62.440 62.300 0.392 0.000 1.037 66 V CB 1.353 33.468 31.823 0.486 0.000 1.060 66 V HN 1.658 nan 8.190 nan 0.000 0.437 67 T N 1.606 116.357 114.554 0.328 0.000 2.853 67 T HA 0.827 5.177 4.350 0.000 0.000 0.311 67 T C -2.069 172.786 174.700 0.258 0.000 1.307 67 T CA 0.063 62.224 62.100 0.102 0.000 1.019 67 T CB 1.760 70.655 68.868 0.046 0.000 1.264 67 T HN 1.923 nan 8.240 nan 0.000 0.497 68 W N 1.525 122.788 121.300 -0.062 0.000 3.059 68 W HA 0.737 5.398 4.660 0.000 0.000 0.329 68 W C -2.087 174.343 176.519 -0.148 0.000 1.246 68 W CA -1.104 56.208 57.345 -0.055 0.000 1.190 68 W CB 0.462 29.919 29.460 -0.005 0.000 1.423 68 W HN 0.670 nan 8.180 nan 0.000 0.571 69 K N 2.019 122.443 120.400 0.040 0.000 2.130 69 K HA 0.702 5.022 4.320 0.000 0.000 0.268 69 K C -0.152 176.510 176.600 0.103 0.000 0.983 69 K CA -0.650 55.584 56.287 -0.088 0.000 0.893 69 K CB 1.837 34.305 32.500 -0.053 0.000 1.066 69 K HN 0.600 nan 8.250 nan 0.000 0.450 70 S N 0.009 115.707 115.700 -0.002 0.000 2.732 70 S HA 0.529 4.999 4.470 0.000 0.000 0.293 70 S C 0.774 175.384 174.600 0.017 0.000 1.159 70 S CA -0.493 57.760 58.200 0.088 0.000 0.847 70 S CB 1.327 64.610 63.200 0.138 0.000 1.169 70 S HN 0.529 nan 8.310 nan 0.000 0.501 71 A N 0.356 123.195 122.820 0.031 0.000 1.933 71 A HA -0.054 4.266 4.320 0.000 0.000 0.218 71 A C 2.059 179.630 177.584 -0.021 0.000 1.175 71 A CA 1.600 53.642 52.037 0.008 0.000 0.628 71 A CB -1.159 17.850 19.000 0.016 0.000 0.814 71 A HN 0.832 nan 8.150 nan 0.000 0.444 72 Q N -1.337 118.440 119.800 -0.039 0.000 2.369 72 Q HA 0.319 4.659 4.340 0.000 0.000 0.206 72 Q C 1.038 176.970 176.000 -0.113 0.000 0.963 72 Q CA 0.435 56.191 55.803 -0.079 0.000 0.894 72 Q CB -0.001 28.675 28.738 -0.103 0.000 0.965 72 Q HN 0.795 nan 8.270 nan 0.000 0.475 73 G N 0.125 108.854 108.800 -0.118 0.000 2.270 73 G HA2 -0.092 3.868 3.960 0.000 0.000 0.268 73 G HA3 -0.092 3.868 3.960 0.000 0.000 0.268 73 G C -1.302 173.464 174.900 -0.224 0.000 1.312 73 G CA -1.033 43.986 45.100 -0.135 0.000 1.050 73 G HN 0.005 nan 8.290 nan 0.000 0.474 74 I N 1.851 122.272 120.570 -0.247 0.000 2.533 74 I HA 0.251 4.421 4.170 0.000 0.000 0.284 74 I C 0.193 176.042 176.117 -0.447 0.000 1.109 74 I CA 0.113 61.147 61.300 -0.443 0.000 1.412 74 I CB 0.956 38.628 38.000 -0.548 0.000 1.396 74 I HN 0.322 nan 8.210 nan 0.000 0.543 75 Q N 6.880 126.228 119.800 -0.753 0.000 2.290 75 Q HA 0.612 4.952 4.340 0.000 0.000 0.259 75 Q C -0.581 174.895 176.000 -0.874 0.000 0.941 75 Q CA -0.451 54.774 55.803 -0.964 0.000 0.912 75 Q CB 2.782 30.415 28.738 -1.842 0.000 1.244 75 Q HN 0.502 nan 8.270 nan 0.000 0.441 76 I N 2.487 122.733 120.570 -0.540 0.000 2.582 76 I HA 0.464 4.634 4.170 0.000 0.000 0.292 76 I C -0.263 175.731 176.117 -0.205 0.000 1.066 76 I CA -0.954 60.161 61.300 -0.308 0.000 1.053 76 I CB 1.840 39.758 38.000 -0.137 0.000 1.241 76 I HN 0.145 nan 8.210 nan 0.000 0.421 77 R N 4.943 125.394 120.500 -0.082 0.000 2.480 77 R HA 0.662 5.002 4.340 0.000 0.000 0.306 77 R C -1.301 174.851 176.300 -0.248 0.000 0.958 77 R CA -0.864 55.164 56.100 -0.120 0.000 0.861 77 R CB 2.265 32.573 30.300 0.014 0.000 1.171 77 R HN 0.319 nan 8.270 nan 0.000 0.445 78 V N 4.480 124.178 119.914 -0.360 0.000 2.495 78 V HA 0.461 4.581 4.120 0.000 0.000 0.298 78 V C -0.871 174.849 176.094 -0.624 0.000 1.031 78 V CA -0.833 61.240 62.300 -0.378 0.000 0.871 78 V CB 1.477 33.133 31.823 -0.278 0.000 0.988 78 V HN 0.549 nan 8.190 nan 0.000 0.432 79 Y N 3.194 123.461 120.300 -0.054 0.000 2.387 79 Y HA 0.746 5.296 4.550 -0.000 0.000 0.336 79 Y C 0.476 176.299 175.900 -0.128 0.000 1.067 79 Y CA -0.539 57.486 58.100 -0.126 0.000 1.114 79 Y CB 1.868 40.283 38.460 -0.073 0.000 1.208 79 Y HN 0.893 nan 8.280 nan 0.000 0.458 80 C N 0.123 119.370 119.300 -0.089 0.000 3.284 80 C HA 0.844 5.304 4.460 0.000 0.000 0.348 80 C C -0.657 174.244 174.990 -0.148 0.000 1.448 80 C CA -1.286 57.679 59.018 -0.089 0.000 1.223 80 C CB 0.738 28.435 27.740 -0.072 0.000 1.588 80 C HN 0.879 nan 8.230 nan 0.000 0.451 81 V N 0.506 120.353 119.914 -0.112 0.000 2.864 81 V HA 0.877 4.997 4.120 0.000 0.000 0.314 81 V C -0.439 175.594 176.094 -0.101 0.000 1.073 81 V CA -0.244 61.978 62.300 -0.130 0.000 0.956 81 V CB 1.723 33.481 31.823 -0.108 0.000 1.023 81 V HN 1.321 nan 8.190 nan 0.000 0.435 82 N N 2.405 121.040 118.700 -0.109 0.000 2.476 82 N HA 0.347 5.087 4.740 0.000 0.000 0.287 82 N C 0.408 175.888 175.510 -0.051 0.000 1.262 82 N CA -0.518 52.489 53.050 -0.073 0.000 0.980 82 N CB 0.168 38.609 38.487 -0.077 0.000 1.163 82 N HN 0.701 nan 8.380 nan 0.000 0.592 83 K N -1.180 119.200 120.400 -0.034 0.000 2.442 83 K HA -0.044 4.276 4.320 0.000 0.000 0.198 83 K C -0.285 176.300 176.600 -0.026 0.000 1.044 83 K CA 1.022 57.297 56.287 -0.021 0.000 0.948 83 K CB -0.134 32.358 32.500 -0.013 0.000 0.762 83 K HN 0.527 nan 8.250 nan 0.000 0.472 84 D N 0.555 120.929 120.400 -0.043 0.000 2.402 84 D HA 0.037 4.677 4.640 0.000 0.000 0.216 84 D C -0.318 175.945 176.300 -0.062 0.000 1.128 84 D CA -0.002 53.969 54.000 -0.047 0.000 0.833 84 D CB 0.366 41.135 40.800 -0.052 0.000 0.971 84 D HN 0.077 nan 8.370 nan 0.000 0.503 85 N N 0.943 119.604 118.700 -0.066 0.000 2.754 85 N HA -0.169 4.571 4.740 0.000 0.000 0.248 85 N C -0.445 174.988 175.510 -0.129 0.000 1.093 85 N CA 0.528 53.528 53.050 -0.082 0.000 0.699 85 N CB -1.403 37.047 38.487 -0.061 0.000 1.016 85 N HN 0.419 nan 8.380 nan 0.000 0.552 86 I N 0.998 121.481 120.570 -0.146 0.000 2.331 86 I HA 0.148 4.318 4.170 0.000 0.000 0.292 86 I C 0.764 176.734 176.117 -0.245 0.000 0.998 86 I CA -0.914 60.267 61.300 -0.199 0.000 1.267 86 I CB 1.101 38.997 38.000 -0.175 0.000 1.386 86 I HN -0.059 nan 8.210 nan 0.000 0.476 87 L N 7.078 128.102 121.223 -0.333 0.000 2.513 87 L HA 0.138 4.478 4.340 0.000 0.000 0.272 87 L C -0.036 176.621 176.870 -0.355 0.000 1.187 87 L CA 1.032 55.650 54.840 -0.370 0.000 0.895 87 L CB -0.040 41.688 42.059 -0.551 0.000 1.147 87 L HN 0.615 nan 8.230 nan 0.000 0.483 88 S N 4.122 119.632 115.700 -0.317 0.000 2.667 88 S HA 0.677 5.147 4.470 0.000 0.000 0.292 88 S C -1.002 173.348 174.600 -0.417 0.000 1.126 88 S CA -0.802 57.175 58.200 -0.371 0.000 0.881 88 S CB 2.113 65.071 63.200 -0.404 0.000 1.132 88 S HN 0.662 nan 8.310 nan 0.000 0.492 89 E N 0.505 120.405 120.200 -0.501 0.000 2.290 89 E HA 0.473 4.823 4.350 0.000 0.000 0.274 89 E C -1.836 174.461 176.600 -0.504 0.000 0.889 89 E CA -0.493 55.588 56.400 -0.531 0.000 0.760 89 E CB 1.079 30.599 29.700 -0.300 0.000 1.206 89 E HN 0.525 nan 8.360 nan 0.000 0.419 90 F N 2.403 122.243 119.950 -0.184 0.000 2.450 90 F HA 0.485 5.012 4.527 -0.000 0.000 0.332 90 F C -0.139 175.698 175.800 0.062 0.000 1.093 90 F CA -1.009 56.979 58.000 -0.021 0.000 1.003 90 F CB 1.885 40.861 39.000 -0.040 0.000 1.151 90 F HN 0.142 nan 8.300 nan 0.000 0.474 91 V N 3.212 123.331 119.914 0.341 0.000 2.448 91 V HA 0.200 4.321 4.120 0.000 0.000 0.295 91 V C -1.306 174.746 176.094 -0.070 0.000 1.025 91 V CA -0.968 61.388 62.300 0.093 0.000 0.859 91 V CB 1.652 33.475 31.823 0.000 0.000 0.988 91 V HN 0.563 nan 8.190 nan 0.000 0.431 92 Y N 4.520 124.460 120.300 -0.601 0.000 2.417 92 Y HA 0.406 4.956 4.550 0.000 0.000 0.336 92 Y C 0.895 176.424 175.900 -0.618 0.000 0.961 92 Y CA -1.379 56.083 58.100 -1.064 0.000 1.215 92 Y CB 1.138 38.606 38.460 -1.653 0.000 1.120 92 Y HN 0.852 nan 8.280 nan 0.000 0.499 93 D N 2.602 122.479 120.400 -0.872 0.000 2.319 93 D HA 0.203 4.843 4.640 0.000 0.000 0.230 93 D C 1.540 177.459 176.300 -0.635 0.000 1.094 93 D CA 0.669 54.309 54.000 -0.600 0.000 0.856 93 D CB 0.097 40.667 40.800 -0.384 0.000 0.915 93 D HN 0.842 nan 8.370 nan 0.000 0.517 94 G N -0.497 107.726 108.800 -0.961 0.000 2.238 94 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 94 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 94 G C 1.030 175.609 174.900 -0.534 0.000 0.996 94 G CA 0.461 45.239 45.100 -0.538 0.000 0.632 94 G HN 0.767 nan 8.290 nan 0.000 0.503 95 S N -1.037 114.178 115.700 -0.807 0.000 2.658 95 S HA 0.434 4.904 4.470 0.000 0.000 0.277 95 S C 0.316 174.667 174.600 -0.416 0.000 1.078 95 S CA 0.980 58.931 58.200 -0.415 0.000 1.124 95 S CB 0.594 63.660 63.200 -0.222 0.000 1.016 95 S HN 1.385 nan 8.310 nan 0.000 0.543 96 K N -0.559 119.430 120.400 -0.684 0.000 2.533 96 K HA 0.563 4.883 4.320 0.000 0.000 0.272 96 K C -2.041 174.325 176.600 -0.391 0.000 0.985 96 K CA -0.991 55.102 56.287 -0.323 0.000 0.876 96 K CB 0.749 33.178 32.500 -0.118 0.000 1.452 96 K HN 0.164 nan 8.250 nan 0.000 0.439 97 W N 2.565 123.877 121.300 0.020 0.000 2.338 97 W HA 0.501 5.162 4.660 0.000 0.000 0.307 97 W C 0.262 176.766 176.519 -0.026 0.000 1.167 97 W CA -0.362 57.006 57.345 0.038 0.000 1.208 97 W CB 0.946 30.430 29.460 0.039 0.000 1.228 97 W HN 0.568 nan 8.180 nan 0.000 0.499 98 I N -1.125 119.590 120.570 0.242 0.000 3.509 98 I HA 0.694 4.864 4.170 0.000 0.000 0.311 98 I C -0.567 175.691 176.117 0.235 0.000 1.178 98 I CA -1.245 60.151 61.300 0.160 0.000 0.963 98 I CB 1.877 39.911 38.000 0.058 0.000 1.352 98 I HN -0.049 nan 8.210 nan 0.000 0.482 99 T N 1.168 115.828 114.554 0.177 0.000 2.829 99 T HA 0.588 4.938 4.350 0.000 0.000 0.282 99 T C 0.182 174.931 174.700 0.082 0.000 0.990 99 T CA -0.275 61.934 62.100 0.182 0.000 1.028 99 T CB 1.440 70.396 68.868 0.147 0.000 0.951 99 T HN 0.895 nan 8.240 nan 0.000 0.460 100 G N 0.926 109.747 108.800 0.035 0.000 2.588 100 G HA2 0.256 4.216 3.960 0.000 0.000 0.281 100 G HA3 0.256 4.216 3.960 0.000 0.000 0.281 100 G C 0.635 175.555 174.900 0.033 0.000 1.236 100 G CA -0.436 44.684 45.100 0.033 0.000 0.969 100 G HN 0.552 nan 8.290 nan 0.000 0.504 101 Q N -0.658 119.212 119.800 0.116 0.000 2.432 101 Q HA -0.023 4.317 4.340 0.000 0.000 0.205 101 Q C 2.387 178.411 176.000 0.040 0.000 0.945 101 Q CA -0.019 55.866 55.803 0.136 0.000 0.924 101 Q CB -0.242 28.661 28.738 0.274 0.000 1.016 101 Q HN 0.445 nan 8.270 nan 0.000 0.503 102 L N 0.778 121.925 121.223 -0.126 0.000 2.079 102 L HA -0.065 4.275 4.340 0.000 0.000 0.210 102 L C 1.981 178.612 176.870 -0.399 0.000 1.081 102 L CA 2.145 56.645 54.840 -0.567 0.000 0.752 102 L CB -0.941 40.570 42.059 -0.913 0.000 0.896 102 L HN 0.204 nan 8.230 nan 0.000 0.433 103 G N -1.140 107.496 108.800 -0.274 0.000 2.440 103 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 103 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 103 G C 1.604 176.398 174.900 -0.178 0.000 1.154 103 G CA 1.102 46.060 45.100 -0.237 0.000 0.767 103 G HN 0.605 nan 8.290 nan 0.000 0.552 104 S N 0.200 115.832 115.700 -0.112 0.000 2.469 104 S HA -0.040 4.430 4.470 0.000 0.000 0.238 104 S C 2.073 176.632 174.600 -0.069 0.000 0.998 104 S CA 1.185 59.346 58.200 -0.065 0.000 0.957 104 S CB -0.155 63.038 63.200 -0.012 0.000 0.764 104 S HN 0.115 nan 8.310 nan 0.000 0.514 105 V N 1.401 121.247 119.914 -0.114 0.000 2.970 105 V HA 0.184 4.304 4.120 0.000 0.000 0.260 105 V C 1.965 177.970 176.094 -0.147 0.000 1.100 105 V CA 0.738 62.978 62.300 -0.101 0.000 1.122 105 V CB -1.719 30.017 31.823 -0.144 0.000 0.721 105 V HN 0.786 nan 8.190 nan 0.000 0.483 106 G N 0.683 109.367 108.800 -0.193 0.000 2.221 106 G HA2 -0.222 3.738 3.960 0.000 0.000 0.265 106 G HA3 -0.222 3.738 3.960 0.000 0.000 0.265 106 G C 0.083 174.840 174.900 -0.239 0.000 1.041 106 G CA 0.231 45.222 45.100 -0.183 0.000 0.807 106 G HN 0.435 nan 8.290 nan 0.000 0.502 107 V N 0.576 120.260 119.914 -0.384 0.000 2.508 107 V HA 0.295 4.415 4.120 0.000 0.000 0.281 107 V C 0.934 176.795 176.094 -0.389 0.000 1.041 107 V CA 0.174 62.194 62.300 -0.467 0.000 1.016 107 V CB 1.498 32.813 31.823 -0.846 0.000 0.984 107 V HN 0.421 nan 8.190 nan 0.000 0.478 108 K N 4.346 124.581 120.400 -0.274 0.000 2.211 108 K HA 0.598 4.918 4.320 0.000 0.000 0.275 108 K C -1.037 175.456 176.600 -0.177 0.000 1.024 108 K CA -0.462 55.705 56.287 -0.201 0.000 0.887 108 K CB 1.583 34.010 32.500 -0.122 0.000 1.084 108 K HN 0.505 nan 8.250 nan 0.000 0.463 109 V N 2.585 122.403 119.914 -0.160 0.000 2.732 109 V HA 0.368 4.488 4.120 0.000 0.000 0.310 109 V C 0.720 176.808 176.094 -0.011 0.000 1.053 109 V CA -0.884 61.380 62.300 -0.059 0.000 0.957 109 V CB 1.693 33.454 31.823 -0.105 0.000 1.018 109 V HN 0.973 nan 8.190 nan 0.000 0.452 110 G N 1.471 110.292 108.800 0.036 0.000 2.432 110 G HA2 0.234 4.194 3.960 0.000 0.000 0.239 110 G HA3 0.234 4.194 3.960 0.000 0.000 0.239 110 G C 1.166 176.071 174.900 0.008 0.000 1.291 110 G CA 0.418 45.527 45.100 0.014 0.000 0.863 110 G HN 1.049 nan 8.290 nan 0.000 0.560 111 S N 1.401 117.102 115.700 0.001 0.000 2.400 111 S HA -0.203 4.267 4.470 0.000 0.000 0.232 111 S C 1.719 176.326 174.600 0.013 0.000 1.025 111 S CA 1.460 59.663 58.200 0.004 0.000 0.993 111 S CB -0.156 63.047 63.200 0.005 0.000 0.808 111 S HN 0.568 nan 8.310 nan 0.000 0.478 112 N N 1.288 119.997 118.700 0.015 0.000 2.268 112 N HA 0.223 4.963 4.740 0.000 0.000 0.204 112 N C 0.071 175.596 175.510 0.025 0.000 1.124 112 N CA 0.022 53.084 53.050 0.021 0.000 0.838 112 N CB 0.202 38.702 38.487 0.022 0.000 0.994 112 N HN 0.415 nan 8.380 nan 0.000 0.489 113 S N 0.232 115.948 115.700 0.027 0.000 2.579 113 S HA 0.172 4.642 4.470 0.000 0.000 0.275 113 S C 0.101 174.718 174.600 0.030 0.000 1.345 113 S CA -0.196 58.028 58.200 0.041 0.000 1.031 113 S CB 0.355 63.600 63.200 0.074 0.000 0.892 113 S HN 0.067 nan 8.310 nan 0.000 0.529 114 K N 1.984 122.411 120.400 0.045 0.000 2.267 114 K HA 0.643 4.963 4.320 0.000 0.000 0.236 114 K C -0.611 176.042 176.600 0.088 0.000 1.030 114 K CA -0.591 55.717 56.287 0.034 0.000 0.930 114 K CB 0.626 33.158 32.500 0.055 0.000 1.182 114 K HN 0.640 nan 8.250 nan 0.000 0.474 115 L N 0.005 121.291 121.223 0.105 0.000 2.393 115 L HA 0.732 5.072 4.340 0.000 0.000 0.260 115 L C -0.855 176.138 176.870 0.205 0.000 1.002 115 L CA -1.101 53.833 54.840 0.156 0.000 0.818 115 L CB 2.275 44.410 42.059 0.127 0.000 1.369 115 L HN 0.706 nan 8.230 nan 0.000 0.412 116 A N 1.523 124.501 122.820 0.263 0.000 2.549 116 A HA 0.986 5.306 4.320 0.000 0.000 0.297 116 A C -1.454 176.355 177.584 0.374 0.000 1.061 116 A CA -0.266 51.967 52.037 0.326 0.000 0.690 116 A CB 2.065 21.267 19.000 0.337 0.000 1.287 116 A HN 0.836 nan 8.150 nan 0.000 0.402 117 A N 0.578 123.626 122.820 0.380 0.000 2.572 117 A HA 0.863 5.183 4.320 0.000 0.000 0.295 117 A C -1.292 176.545 177.584 0.423 0.000 1.072 117 A CA -0.403 51.852 52.037 0.362 0.000 0.691 117 A CB 1.204 20.375 19.000 0.285 0.000 1.291 117 A HN 2.241 nan 8.150 nan 0.000 0.404 118 L N -1.495 119.991 121.223 0.438 0.000 2.415 118 L HA 0.930 5.270 4.340 0.000 0.000 0.256 118 L C -0.727 176.383 176.870 0.399 0.000 1.010 118 L CA -0.545 54.558 54.840 0.437 0.000 0.826 118 L CB 1.854 44.196 42.059 0.473 0.000 1.405 118 L HN 0.738 nan 8.230 nan 0.000 0.410 119 Q N 0.964 120.996 119.800 0.387 0.000 2.416 119 Q HA 0.634 4.974 4.340 0.000 0.000 0.281 119 Q C -2.308 173.910 176.000 0.363 0.000 1.067 119 Q CA -0.264 55.698 55.803 0.264 0.000 0.809 119 Q CB 3.038 31.931 28.738 0.258 0.000 1.418 119 Q HN 0.925 nan 8.270 nan 0.000 0.411 120 W N 1.672 123.006 121.300 0.056 0.000 3.363 120 W HA 0.584 5.244 4.660 -0.000 0.000 0.306 120 W C 0.106 176.615 176.519 -0.017 0.000 1.253 120 W CA -0.191 57.187 57.345 0.055 0.000 1.195 120 W CB 0.216 29.723 29.460 0.077 0.000 1.366 120 W HN 0.864 nan 8.180 nan 0.000 0.551 121 G N 0.852 109.748 108.800 0.160 0.000 2.284 121 G HA2 -0.016 3.944 3.960 0.000 0.000 0.230 121 G HA3 -0.016 3.944 3.960 0.000 0.000 0.230 121 G C 0.662 175.498 174.900 -0.107 0.000 1.021 121 G CA 0.143 45.250 45.100 0.010 0.000 0.619 121 G HN 1.564 nan 8.290 nan 0.000 0.510 122 G N 0.633 109.281 108.800 -0.253 0.000 2.365 122 G HA2 0.624 4.584 3.960 0.000 0.000 0.249 122 G HA3 0.624 4.584 3.960 0.000 0.000 0.249 122 G C 0.363 175.274 174.900 0.018 0.000 1.288 122 G CA 1.669 46.551 45.100 -0.362 0.000 0.887 122 G HN 1.826 nan 8.290 nan 0.000 0.524 123 S N 0.789 116.538 115.700 0.082 0.000 2.757 123 S HA 0.353 4.823 4.470 0.000 0.000 0.285 123 S C 0.510 175.188 174.600 0.131 0.000 1.196 123 S CA -0.628 57.658 58.200 0.143 0.000 0.856 123 S CB 1.176 64.432 63.200 0.095 0.000 1.212 123 S HN 0.384 nan 8.310 nan 0.000 0.516 124 E N 1.243 121.501 120.200 0.096 0.000 2.268 124 E HA 0.003 4.353 4.350 0.000 0.000 0.195 124 E C 1.575 178.208 176.600 0.055 0.000 0.995 124 E CA 1.337 57.779 56.400 0.071 0.000 0.836 124 E CB -0.098 29.632 29.700 0.051 0.000 0.763 124 E HN 0.659 nan 8.360 nan 0.000 0.491 125 S N -1.104 114.626 115.700 0.049 0.000 2.559 125 S HA 0.541 5.011 4.470 0.000 0.000 0.226 125 S C 0.500 175.115 174.600 0.024 0.000 1.000 125 S CA -0.228 57.993 58.200 0.034 0.000 0.948 125 S CB 0.814 64.034 63.200 0.032 0.000 0.870 125 S HN 0.150 nan 8.310 nan 0.000 0.497 126 A N 2.349 125.181 122.820 0.020 0.000 2.498 126 A HA 0.844 5.164 4.320 0.000 0.000 0.298 126 A C -3.104 174.450 177.584 -0.051 0.000 1.075 126 A CA -1.967 50.062 52.037 -0.013 0.000 0.714 126 A CB 1.145 20.137 19.000 -0.013 0.000 1.299 126 A HN 0.232 nan 8.150 nan 0.000 0.407 127 P HA 0.441 nan 4.420 nan 0.000 0.278 127 P C -2.844 174.298 177.300 -0.264 0.000 1.238 127 P CA -1.341 61.698 63.100 -0.103 0.000 0.794 127 P CB 0.458 32.130 31.700 -0.046 0.000 0.955 128 P HA 0.236 nan 4.420 nan 0.000 0.274 128 P C -0.467 176.536 177.300 -0.495 0.000 1.237 128 P CA -0.153 62.496 63.100 -0.751 0.000 0.793 128 P CB 0.532 31.290 31.700 -1.571 0.000 0.977 129 N N 1.861 120.145 118.700 -0.694 0.000 2.483 129 N HA 0.376 5.116 4.740 0.000 0.000 0.267 129 N C -0.737 174.434 175.510 -0.565 0.000 0.998 129 N CA -0.261 52.306 53.050 -0.805 0.000 0.918 129 N CB 1.233 38.650 38.487 -1.784 0.000 1.215 129 N HN 0.311 nan 8.380 nan 0.000 0.500 130 I N 2.078 122.496 120.570 -0.254 0.000 2.493 130 I HA 0.453 4.623 4.170 0.000 0.000 0.298 130 I C -0.039 176.116 176.117 0.063 0.000 0.998 130 I CA -0.781 60.498 61.300 -0.034 0.000 1.137 130 I CB 1.466 39.495 38.000 0.048 0.000 1.310 130 I HN 0.088 nan 8.210 nan 0.000 0.445 131 R N 4.718 125.320 120.500 0.169 0.000 2.628 131 R HA 0.715 5.055 4.340 0.000 0.000 0.288 131 R C -1.388 174.910 176.300 -0.002 0.000 0.980 131 R CA -0.917 55.247 56.100 0.107 0.000 0.891 131 R CB 2.331 32.775 30.300 0.240 0.000 1.188 131 R HN 0.324 nan 8.270 nan 0.000 0.450 132 V N 3.783 123.571 119.914 -0.210 0.000 2.588 132 V HA 0.495 4.615 4.120 0.000 0.000 0.304 132 V C -1.131 174.728 176.094 -0.390 0.000 1.042 132 V CA -0.853 61.302 62.300 -0.240 0.000 0.877 132 V CB 1.721 33.346 31.823 -0.330 0.000 0.996 132 V HN 0.562 nan 8.190 nan 0.000 0.425 133 Y N 4.802 125.194 120.300 0.152 0.000 2.468 133 Y HA 0.824 5.374 4.550 -0.000 0.000 0.342 133 Y C -0.122 175.868 175.900 0.151 0.000 1.021 133 Y CA -0.740 57.416 58.100 0.094 0.000 1.079 133 Y CB 1.841 40.315 38.460 0.024 0.000 1.226 133 Y HN 0.757 nan 8.280 nan 0.000 0.460 134 Y N -1.708 118.622 120.300 0.049 0.000 2.818 134 Y HA 0.619 5.168 4.550 -0.000 0.000 0.341 134 Y C -1.941 173.961 175.900 0.003 0.000 1.283 134 Y CA -1.568 56.536 58.100 0.007 0.000 1.075 134 Y CB 1.184 39.618 38.460 -0.043 0.000 1.370 134 Y HN 0.526 nan 8.280 nan 0.000 0.448 135 Q N 0.859 120.661 119.800 0.003 0.000 2.387 135 Q HA 0.465 4.805 4.340 0.000 0.000 0.273 135 Q C -0.418 175.639 176.000 0.096 0.000 1.089 135 Q CA -1.139 54.635 55.803 -0.049 0.000 0.824 135 Q CB 3.024 31.739 28.738 -0.038 0.000 1.367 135 Q HN 0.762 nan 8.270 nan 0.000 0.443 136 K N 0.004 120.408 120.400 0.006 0.000 2.242 136 K HA 0.079 4.399 4.320 0.000 0.000 0.200 136 K C 0.712 177.307 176.600 -0.008 0.000 1.050 136 K CA 0.577 56.855 56.287 -0.015 0.000 0.981 136 K CB 0.538 32.927 32.500 -0.185 0.000 0.795 136 K HN 0.605 nan 8.250 nan 0.000 0.477 137 S N -0.222 115.474 115.700 -0.006 0.000 2.634 137 S HA 0.339 4.809 4.470 0.000 0.000 0.296 137 S C 0.148 174.746 174.600 -0.004 0.000 1.104 137 S CA -1.007 57.188 58.200 -0.007 0.000 0.920 137 S CB 1.389 64.583 63.200 -0.011 0.000 1.111 137 S HN -0.021 nan 8.310 nan 0.000 0.493 138 N N 0.375 119.073 118.700 -0.003 0.000 2.299 138 N HA 0.171 4.911 4.740 0.000 0.000 0.187 138 N C 0.887 176.395 175.510 -0.004 0.000 1.099 138 N CA 0.332 53.382 53.050 -0.000 0.000 0.867 138 N CB -0.079 38.409 38.487 0.003 0.000 0.974 138 N HN 0.829 nan 8.380 nan 0.000 0.477 139 G N 0.479 109.274 108.800 -0.008 0.000 2.614 139 G HA2 0.065 4.025 3.960 0.000 0.000 0.239 139 G HA3 0.065 4.025 3.960 0.000 0.000 0.239 139 G C -0.013 174.879 174.900 -0.013 0.000 1.240 139 G CA -0.194 44.900 45.100 -0.010 0.000 0.842 139 G HN 0.089 nan 8.290 nan 0.000 0.584 140 S N -0.280 115.413 115.700 -0.010 0.000 2.531 140 S HA 0.445 4.915 4.470 0.000 0.000 0.279 140 S C 1.472 176.062 174.600 -0.017 0.000 1.305 140 S CA 1.003 59.197 58.200 -0.011 0.000 1.058 140 S CB 0.212 63.407 63.200 -0.007 0.000 0.899 140 S HN 2.161 nan 8.310 nan 0.000 0.493 141 G N 3.421 112.208 108.800 -0.022 0.000 2.176 141 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 141 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 141 G C 0.295 175.161 174.900 -0.057 0.000 0.986 141 G CA 0.147 45.229 45.100 -0.031 0.000 0.643 141 G HN 0.888 nan 8.290 nan 0.000 0.522 142 S N 0.432 116.094 115.700 -0.063 0.000 2.576 142 S HA 0.542 5.012 4.470 0.000 0.000 0.272 142 S C 0.960 175.457 174.600 -0.172 0.000 1.352 142 S CA 0.457 58.605 58.200 -0.086 0.000 1.021 142 S CB 1.205 64.367 63.200 -0.064 0.000 0.887 142 S HN 1.555 nan 8.310 nan 0.000 0.542 143 S N 0.781 116.341 115.700 -0.234 0.000 2.745 143 S HA 0.688 5.158 4.470 0.000 0.000 0.292 143 S C -0.374 173.863 174.600 -0.604 0.000 1.133 143 S CA -0.924 57.006 58.200 -0.450 0.000 0.998 143 S CB 0.415 63.315 63.200 -0.500 0.000 1.087 143 S HN 0.538 nan 8.310 nan 0.000 0.551 144 I N 1.649 121.656 120.570 -0.938 0.000 2.437 144 I HA 0.402 4.572 4.170 0.000 0.000 0.298 144 I C 0.188 175.547 176.117 -1.263 0.000 0.984 144 I CA -0.648 60.062 61.300 -0.983 0.000 1.214 144 I CB 1.082 38.413 38.000 -1.114 0.000 1.365 144 I HN 0.637 nan 8.210 nan 0.000 0.469 145 H N 4.303 122.859 119.070 -0.857 0.000 2.710 145 H HA 0.500 5.056 4.556 -0.000 0.000 0.361 145 H C -1.042 173.921 175.328 -0.608 0.000 1.175 145 H CA -0.679 54.903 56.048 -0.776 0.000 1.206 145 H CB 2.538 31.764 29.762 -0.894 0.000 1.750 145 H HN 0.539 nan 8.280 nan 0.000 0.553 146 E N 1.294 121.376 120.200 -0.198 0.000 2.314 146 E HA 0.266 4.616 4.350 0.000 0.000 0.272 146 E C -1.780 174.864 176.600 0.073 0.000 0.884 146 E CA -0.611 55.688 56.400 -0.168 0.000 0.753 146 E CB 2.131 31.727 29.700 -0.174 0.000 1.213 146 E HN 0.425 nan 8.360 nan 0.000 0.432 147 Y N 1.983 122.284 120.300 0.000 0.000 2.409 147 Y HA 0.431 4.981 4.550 0.000 0.000 0.343 147 Y C -0.738 175.285 175.900 0.204 0.000 0.973 147 Y CA -0.499 57.690 58.100 0.148 0.000 1.064 147 Y CB 1.968 40.503 38.460 0.126 0.000 1.207 147 Y HN 0.306 nan 8.280 nan 0.000 0.452 148 V N 3.572 123.592 119.914 0.176 0.000 2.581 148 V HA 0.271 4.391 4.120 0.000 0.000 0.303 148 V C -1.382 174.726 176.094 0.023 0.000 1.041 148 V CA -1.103 61.257 62.300 0.100 0.000 0.907 148 V CB 1.799 33.584 31.823 -0.064 0.000 0.994 148 V HN 0.797 nan 8.190 nan 0.000 0.442 149 W N 3.233 124.258 121.300 -0.458 0.000 2.424 149 W HA 0.654 5.314 4.660 0.000 0.000 0.318 149 W C -0.125 176.054 176.519 -0.567 0.000 1.016 149 W CA -0.164 56.673 57.345 -0.846 0.000 1.268 149 W CB 1.861 30.378 29.460 -1.572 0.000 1.297 149 W HN 0.465 nan 8.180 nan 0.000 0.428 150 S N 4.228 119.305 115.700 -1.039 0.000 2.293 150 S HA 0.447 4.917 4.470 0.000 0.000 0.154 150 S C 0.556 174.431 174.600 -1.207 0.000 1.602 150 S CA 0.110 57.768 58.200 -0.903 0.000 1.260 150 S CB 0.665 63.569 63.200 -0.493 0.000 1.270 150 S HN 1.141 nan 8.310 nan 0.000 0.416 151 G N 2.494 110.018 108.800 -2.126 0.000 2.336 151 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 151 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 151 G C -0.054 174.125 174.900 -1.201 0.000 1.053 151 G CA 0.577 44.853 45.100 -1.374 0.000 0.625 151 G HN 0.793 nan 8.290 nan 0.000 0.511 152 K N -1.348 118.248 120.400 -1.341 0.000 2.575 152 K HA 0.482 4.802 4.320 0.000 0.000 0.279 152 K C -1.376 174.896 176.600 -0.547 0.000 0.969 152 K CA -1.300 54.602 56.287 -0.641 0.000 0.868 152 K CB 0.801 33.149 32.500 -0.253 0.000 1.457 152 K HN 0.115 nan 8.250 nan 0.000 0.426 153 W N 2.130 123.492 121.300 0.103 0.000 2.311 153 W HA 0.320 4.981 4.660 0.001 0.000 0.310 153 W C 0.192 176.782 176.519 0.119 0.000 1.274 153 W CA 0.448 57.942 57.345 0.247 0.000 1.215 153 W CB 1.615 31.320 29.460 0.409 0.000 1.227 153 W HN 0.695 nan 8.180 nan 0.000 0.523 154 T N 0.094 114.755 114.554 0.179 0.000 2.894 154 T HA 0.747 5.097 4.350 0.000 0.000 0.309 154 T C -0.381 173.942 174.700 -0.629 0.000 1.208 154 T CA -1.170 60.863 62.100 -0.112 0.000 1.016 154 T CB 1.308 70.113 68.868 -0.105 0.000 1.192 154 T HN 0.573 nan 8.240 nan 0.000 0.491 155 A N 0.929 123.319 122.820 -0.718 0.000 2.462 155 A HA 0.705 5.025 4.320 0.000 0.000 0.243 155 A C 0.938 178.310 177.584 -0.354 0.000 1.076 155 A CA 0.237 51.788 52.037 -0.811 0.000 0.773 155 A CB -0.319 18.494 19.000 -0.312 0.000 1.010 155 A HN 1.368 nan 8.150 nan 0.000 0.493 156 G N -0.231 108.426 108.800 -0.239 0.000 3.099 156 G HA2 0.644 4.604 3.960 0.000 0.000 0.151 156 G HA3 0.644 4.604 3.960 0.000 0.000 0.151 156 G C 0.367 175.276 174.900 0.015 0.000 1.265 156 G CA 0.097 45.156 45.100 -0.068 0.000 0.981 156 G HN 1.333 nan 8.290 nan 0.000 0.601 157 A N -0.870 122.004 122.820 0.090 0.000 2.257 157 A HA 0.731 5.051 4.320 0.000 0.000 0.290 157 A C 0.336 177.856 177.584 -0.107 0.000 1.201 157 A CA 0.497 52.589 52.037 0.091 0.000 0.863 157 A CB 0.538 19.693 19.000 0.259 0.000 1.256 157 A HN 1.832 nan 8.150 nan 0.000 0.506 158 S N -1.051 114.535 115.700 -0.190 0.000 2.548 158 S HA 0.821 5.291 4.470 0.000 0.000 0.276 158 S C -0.817 173.495 174.600 -0.480 0.000 1.129 158 S CA -0.534 57.297 58.200 -0.615 0.000 0.931 158 S CB 0.994 63.819 63.200 -0.625 0.000 1.068 158 S HN 1.756 nan 8.310 nan 0.000 0.480 159 F N -0.792 118.779 119.950 -0.631 0.000 2.741 159 F HA 0.926 5.453 4.527 -0.000 0.000 0.311 159 F C 0.128 175.519 175.800 -0.680 0.000 1.149 159 F CA -0.071 57.567 58.000 -0.602 0.000 0.930 159 F CB 0.650 39.177 39.000 -0.787 0.000 1.312 159 F HN 1.494 nan 8.300 nan 0.000 0.450 160 G N 0.468 109.103 108.800 -0.275 0.000 2.795 160 G HA2 0.365 4.325 3.960 0.000 0.000 0.664 160 G HA3 0.365 4.325 3.960 0.000 0.000 0.664 160 G C -1.012 173.741 174.900 -0.244 0.000 1.381 160 G CA -0.423 44.500 45.100 -0.295 0.000 0.853 160 G HN 1.746 nan 8.290 nan 0.000 0.545 161 S N -0.272 115.351 115.700 -0.129 0.000 2.775 161 S HA 0.782 5.252 4.470 0.000 0.000 0.277 161 S C 0.127 174.719 174.600 -0.013 0.000 1.156 161 S CA 0.924 59.081 58.200 -0.072 0.000 1.081 161 S CB 0.747 63.942 63.200 -0.007 0.000 1.054 161 S HN 2.053 nan 8.310 nan 0.000 0.482 162 T N 0.705 115.223 114.554 -0.060 0.000 2.927 162 T HA 0.785 5.135 4.350 0.000 0.000 0.286 162 T C 0.397 175.105 174.700 0.012 0.000 1.040 162 T CA -0.529 61.582 62.100 0.017 0.000 1.010 162 T CB 0.732 69.586 68.868 -0.024 0.000 1.177 162 T HN 0.943 nan 8.240 nan 0.000 0.546 163 V N -1.592 118.343 119.914 0.035 0.000 3.003 163 V HA 0.518 4.638 4.120 0.000 0.000 0.305 163 V C -2.716 173.387 176.094 0.016 0.000 1.078 163 V CA -2.305 60.006 62.300 0.019 0.000 1.083 163 V CB -0.524 31.311 31.823 0.020 0.000 1.039 163 V HN 0.765 nan 8.190 nan 0.000 0.481 164 P HA 0.194 nan 4.420 nan 0.000 0.262 164 P C 0.857 178.175 177.300 0.029 0.000 1.182 164 P CA 1.798 64.905 63.100 0.012 0.000 0.761 164 P CB 0.353 32.059 31.700 0.011 0.000 0.795 165 G N 2.142 110.958 108.800 0.027 0.000 2.356 165 G HA2 -0.275 3.685 3.960 0.000 0.000 0.296 165 G HA3 -0.275 3.685 3.960 0.000 0.000 0.296 165 G C 0.490 175.436 174.900 0.076 0.000 1.022 165 G CA 0.402 45.531 45.100 0.048 0.000 0.961 165 G HN 0.743 nan 8.290 nan 0.000 0.510 166 T N -0.292 114.301 114.554 0.066 0.000 2.906 166 T HA 0.464 4.814 4.350 0.000 0.000 0.320 166 T C 1.453 176.235 174.700 0.137 0.000 1.088 166 T CA 0.913 63.073 62.100 0.101 0.000 1.120 166 T CB 0.402 69.337 68.868 0.112 0.000 1.000 166 T HN 1.382 nan 8.240 nan 0.000 0.550 167 G N 2.889 111.794 108.800 0.174 0.000 2.569 167 G HA2 0.540 4.501 3.960 0.000 0.000 0.249 167 G HA3 0.540 4.501 3.960 0.000 0.000 0.249 167 G C -0.648 174.381 174.900 0.215 0.000 1.216 167 G CA -0.608 44.620 45.100 0.214 0.000 0.845 167 G HN 0.853 nan 8.290 nan 0.000 0.568 168 I N 0.613 121.319 120.570 0.227 0.000 2.534 168 I HA 0.437 4.607 4.170 0.000 0.000 0.288 168 I C 0.354 176.635 176.117 0.275 0.000 1.077 168 I CA -0.783 60.660 61.300 0.239 0.000 1.051 168 I CB 2.434 40.545 38.000 0.187 0.000 1.234 168 I HN 0.615 nan 8.210 nan 0.000 0.425 169 G N 4.236 113.229 108.800 0.321 0.000 2.416 169 G HA2 0.796 4.756 3.960 0.000 0.000 0.324 169 G HA3 0.796 4.756 3.960 0.000 0.000 0.324 169 G C -1.122 173.992 174.900 0.356 0.000 1.194 169 G CA -0.503 44.816 45.100 0.364 0.000 0.922 169 G HN 0.754 nan 8.290 nan 0.000 0.467 170 A N 1.407 124.424 122.820 0.328 0.000 2.374 170 A HA 0.887 5.207 4.320 0.000 0.000 0.305 170 A C -0.450 177.332 177.584 0.330 0.000 1.053 170 A CA -0.663 51.536 52.037 0.269 0.000 0.726 170 A CB 2.277 21.414 19.000 0.228 0.000 1.229 170 A HN 1.064 nan 8.150 nan 0.000 0.431 171 T N 0.526 115.268 114.554 0.312 0.000 2.982 171 T HA 0.616 4.966 4.350 0.000 0.000 0.321 171 T C -0.998 173.854 174.700 0.253 0.000 1.229 171 T CA 0.329 62.615 62.100 0.310 0.000 1.044 171 T CB 1.215 70.276 68.868 0.321 0.000 1.184 171 T HN 1.777 nan 8.240 nan 0.000 0.477 172 A N 4.465 127.438 122.820 0.256 0.000 2.294 172 A HA 0.524 4.844 4.320 0.000 0.000 0.316 172 A C 1.462 179.120 177.584 0.123 0.000 1.359 172 A CA -0.688 51.453 52.037 0.174 0.000 0.956 172 A CB -0.613 18.547 19.000 0.265 0.000 1.155 172 A HN 0.966 nan 8.150 nan 0.000 0.544 173 I N 0.499 121.099 120.570 0.050 0.000 3.111 173 I HA 0.401 4.571 4.170 0.000 0.000 0.272 173 I C 0.731 176.846 176.117 -0.003 0.000 1.268 173 I CA 0.589 61.904 61.300 0.025 0.000 1.467 173 I CB 0.046 38.029 38.000 -0.028 0.000 1.087 173 I HN 0.492 nan 8.210 nan 0.000 0.467 174 G N 0.582 109.353 108.800 -0.049 0.000 2.559 174 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 174 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 174 G C -3.267 171.509 174.900 -0.206 0.000 1.424 174 G CA -1.086 43.972 45.100 -0.071 0.000 0.786 174 G HN -0.211 nan 8.290 nan 0.000 0.485 175 P HA 0.281 nan 4.420 nan 0.000 0.261 175 P C 1.012 177.918 177.300 -0.656 0.000 1.203 175 P CA 1.859 64.721 63.100 -0.396 0.000 0.767 175 P CB 0.874 32.551 31.700 -0.038 0.000 0.785 176 G N 3.171 111.042 108.800 -1.548 0.000 2.189 176 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 176 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 176 G C 0.146 174.748 174.900 -0.495 0.000 0.975 176 G CA -0.253 44.215 45.100 -1.053 0.000 0.644 176 G HN 0.551 nan 8.290 nan 0.000 0.537 177 R N 0.001 120.241 120.500 -0.433 0.000 2.246 177 R HA 0.629 4.969 4.340 0.000 0.000 0.332 177 R C -0.017 176.187 176.300 -0.159 0.000 0.974 177 R CA -0.499 55.482 56.100 -0.199 0.000 0.837 177 R CB 0.955 31.162 30.300 -0.154 0.000 1.145 177 R HN 0.269 nan 8.270 nan 0.000 0.467 178 L N 3.019 124.187 121.223 -0.092 0.000 2.346 178 L HA 0.653 4.993 4.340 0.000 0.000 0.274 178 L C 0.064 176.942 176.870 0.013 0.000 1.007 178 L CA -1.259 53.580 54.840 -0.002 0.000 0.818 178 L CB 1.492 43.592 42.059 0.068 0.000 1.284 178 L HN 0.313 nan 8.230 nan 0.000 0.424 179 R N 3.410 123.946 120.500 0.060 0.000 2.513 179 R HA 0.630 4.970 4.340 0.000 0.000 0.301 179 R C -1.185 175.047 176.300 -0.112 0.000 0.968 179 R CA -0.713 55.351 56.100 -0.059 0.000 0.872 179 R CB 2.459 32.769 30.300 0.016 0.000 1.177 179 R HN 0.426 nan 8.270 nan 0.000 0.444 180 I N 3.960 124.368 120.570 -0.270 0.000 2.465 180 I HA 0.406 4.576 4.170 0.000 0.000 0.291 180 I C -0.590 175.317 176.117 -0.350 0.000 1.014 180 I CA -1.062 60.128 61.300 -0.182 0.000 1.093 180 I CB 1.329 39.273 38.000 -0.093 0.000 1.267 180 I HN 0.451 nan 8.210 nan 0.000 0.431 181 Y N 6.515 126.924 120.300 0.180 0.000 2.409 181 Y HA 0.630 5.180 4.550 0.000 0.000 0.343 181 Y C -0.163 175.841 175.900 0.174 0.000 0.973 181 Y CA -0.759 57.404 58.100 0.105 0.000 1.064 181 Y CB 1.791 40.296 38.460 0.075 0.000 1.207 181 Y HN 0.547 nan 8.280 nan 0.000 0.452 182 Y N -0.955 119.432 120.300 0.146 0.000 2.705 182 Y HA 0.555 5.105 4.550 -0.000 0.000 0.332 182 Y C -1.515 174.390 175.900 0.008 0.000 1.221 182 Y CA -1.669 56.473 58.100 0.070 0.000 1.059 182 Y CB 1.542 40.018 38.460 0.027 0.000 1.298 182 Y HN 0.505 nan 8.280 nan 0.000 0.459 183 Q N 1.937 121.820 119.800 0.138 0.000 2.347 183 Q HA 0.760 5.100 4.340 0.000 0.000 0.262 183 Q C -0.770 175.300 176.000 0.117 0.000 0.980 183 Q CA -0.747 55.049 55.803 -0.012 0.000 0.867 183 Q CB 1.560 30.278 28.738 -0.033 0.000 1.242 183 Q HN 0.993 nan 8.270 nan 0.000 0.453 184 A N 2.253 125.088 122.820 0.025 0.000 2.313 184 A HA 0.204 4.524 4.320 0.000 0.000 0.261 184 A C 1.189 178.790 177.584 0.028 0.000 1.090 184 A CA 0.194 52.291 52.037 0.101 0.000 0.807 184 A CB 0.254 19.284 19.000 0.050 0.000 1.055 184 A HN 0.978 nan 8.150 nan 0.000 0.492 185 T N -1.707 112.866 114.554 0.031 0.000 2.918 185 T HA -0.198 4.152 4.350 0.000 0.000 0.271 185 T C 0.639 175.328 174.700 -0.018 0.000 1.104 185 T CA 1.845 63.947 62.100 0.004 0.000 1.114 185 T CB -0.641 68.230 68.868 0.004 0.000 0.855 185 T HN 0.776 nan 8.240 nan 0.000 0.518 186 D N 0.453 120.834 120.400 -0.032 0.000 2.328 186 D HA 0.108 4.748 4.640 0.000 0.000 0.221 186 D C 0.664 176.919 176.300 -0.076 0.000 1.072 186 D CA -0.236 53.734 54.000 -0.051 0.000 0.850 186 D CB -1.015 39.751 40.800 -0.057 0.000 0.922 186 D HN 0.644 nan 8.370 nan 0.000 0.516 187 N N -1.190 117.462 118.700 -0.081 0.000 2.965 187 N HA -0.168 4.572 4.740 0.000 0.000 0.232 187 N C -0.748 174.650 175.510 -0.186 0.000 0.913 187 N CA 0.496 53.478 53.050 -0.113 0.000 0.981 187 N CB -0.664 37.764 38.487 -0.100 0.000 1.077 187 N HN 0.261 nan 8.380 nan 0.000 0.589 188 K N 1.212 121.493 120.400 -0.199 0.000 2.174 188 K HA 0.426 4.746 4.320 0.000 0.000 0.275 188 K C 0.183 176.570 176.600 -0.354 0.000 1.015 188 K CA -0.343 55.770 56.287 -0.291 0.000 0.933 188 K CB 1.436 33.779 32.500 -0.262 0.000 1.025 188 K HN 0.094 nan 8.250 nan 0.000 0.463 189 I N 4.024 124.299 120.570 -0.492 0.000 2.471 189 I HA 0.088 4.258 4.170 0.000 0.000 0.286 189 I C 0.654 176.496 176.117 -0.457 0.000 1.079 189 I CA -0.075 60.931 61.300 -0.491 0.000 1.398 189 I CB 0.294 37.902 38.000 -0.653 0.000 1.403 189 I HN 0.344 nan 8.210 nan 0.000 0.530 190 R N 5.123 125.311 120.500 -0.522 0.000 2.902 190 R HA 0.545 4.885 4.340 0.000 0.000 0.258 190 R C -0.685 175.368 176.300 -0.411 0.000 1.071 190 R CA -0.834 54.963 56.100 -0.504 0.000 1.024 190 R CB 2.015 31.950 30.300 -0.608 0.000 1.184 190 R HN 0.602 nan 8.270 nan 0.000 0.492 191 E N 0.648 120.720 120.200 -0.213 0.000 2.248 191 E HA 0.305 4.655 4.350 0.000 0.000 0.267 191 E C -1.388 175.130 176.600 -0.137 0.000 0.877 191 E CA -0.533 55.733 56.400 -0.223 0.000 0.759 191 E CB 1.502 31.156 29.700 -0.076 0.000 1.182 191 E HN 0.480 nan 8.360 nan 0.000 0.418 192 H N 1.339 120.284 119.070 -0.208 0.000 2.538 192 H HA 0.498 5.054 4.556 -0.000 0.000 0.353 192 H C -1.153 174.059 175.328 -0.194 0.000 1.109 192 H CA -0.214 55.733 56.048 -0.170 0.000 1.192 192 H CB 1.164 30.771 29.762 -0.258 0.000 1.555 192 H HN 0.498 nan 8.280 nan 0.000 0.518 193 C N 3.637 122.685 119.300 -0.419 0.000 2.634 193 C HA 0.373 4.833 4.460 0.000 0.000 0.313 193 C C -1.072 173.585 174.990 -0.556 0.000 1.198 193 C CA -1.058 57.645 59.018 -0.524 0.000 1.605 193 C CB 1.028 28.227 27.740 -0.903 0.000 2.196 193 C HN 0.810 nan 8.230 nan 0.000 0.486 194 W N 3.072 123.933 121.300 -0.731 0.000 2.631 194 W HA 0.327 4.986 4.660 -0.000 0.000 0.321 194 W C -0.888 175.360 176.519 -0.452 0.000 1.004 194 W CA -0.143 56.691 57.345 -0.851 0.000 1.291 194 W CB 1.437 29.953 29.460 -1.573 0.000 1.300 194 W HN 0.804 nan 8.180 nan 0.000 0.422 195 D N 1.871 121.966 120.400 -0.508 0.000 2.380 195 D HA -0.020 4.620 4.640 0.000 0.000 0.212 195 D C 1.514 177.559 176.300 -0.426 0.000 1.021 195 D CA 1.398 55.209 54.000 -0.315 0.000 0.884 195 D CB 0.973 41.683 40.800 -0.149 0.000 1.001 195 D HN 0.435 nan 8.370 nan 0.000 0.506 196 S N -1.084 114.133 115.700 -0.804 0.000 5.037 196 S HA -0.009 4.461 4.470 0.000 0.000 0.158 196 S C 1.130 175.271 174.600 -0.764 0.000 1.095 196 S CA -0.412 57.452 58.200 -0.560 0.000 1.338 196 S CB 0.211 63.236 63.200 -0.291 0.000 1.762 196 S HN -0.088 nan 8.310 nan 0.000 0.498 197 N N 2.042 120.279 118.700 -0.772 0.000 2.176 197 N HA 0.337 5.077 4.740 0.000 0.000 0.187 197 N C 0.738 175.704 175.510 -0.907 0.000 1.043 197 N CA 1.408 54.094 53.050 -0.607 0.000 0.851 197 N CB -0.100 38.184 38.487 -0.339 0.000 1.018 197 N HN 0.527 nan 8.380 nan 0.000 0.436 198 S N -1.520 113.624 115.700 -0.926 0.000 2.720 198 S HA 0.478 4.948 4.470 0.000 0.000 0.287 198 S C -1.949 172.437 174.600 -0.357 0.000 1.168 198 S CA -0.769 57.106 58.200 -0.542 0.000 0.832 198 S CB 0.401 63.571 63.200 -0.051 0.000 1.166 198 S HN 0.194 nan 8.310 nan 0.000 0.493 199 W N 2.515 123.940 121.300 0.209 0.000 2.322 199 W HA 0.548 5.208 4.660 0.000 0.000 0.307 199 W C -0.421 176.140 176.519 0.070 0.000 1.220 199 W CA -0.113 57.333 57.345 0.168 0.000 1.210 199 W CB 0.563 30.129 29.460 0.177 0.000 1.223 199 W HN 0.602 nan 8.180 nan 0.000 0.511 200 Y N -0.065 120.241 120.300 0.010 0.000 2.581 200 Y HA 0.708 5.258 4.550 -0.000 0.000 0.345 200 Y C -0.778 174.843 175.900 -0.466 0.000 1.036 200 Y CA -2.170 55.832 58.100 -0.164 0.000 1.042 200 Y CB 0.251 38.634 38.460 -0.129 0.000 1.289 200 Y HN 0.019 nan 8.280 nan 0.000 0.471 201 V N 3.528 123.232 119.914 -0.350 0.000 2.450 201 V HA 0.326 4.446 4.120 0.000 0.000 0.281 201 V C 1.037 177.035 176.094 -0.162 0.000 1.019 201 V CA 0.553 62.629 62.300 -0.374 0.000 1.062 201 V CB -0.085 31.682 31.823 -0.094 0.000 0.979 201 V HN 1.041 nan 8.190 nan 0.000 0.477 202 G N 3.625 112.276 108.800 -0.249 0.000 2.651 202 G HA2 0.406 4.366 3.960 0.000 0.000 0.260 202 G HA3 0.406 4.366 3.960 0.000 0.000 0.260 202 G C 1.057 175.986 174.900 0.047 0.000 1.216 202 G CA -0.022 45.041 45.100 -0.062 0.000 0.913 202 G HN 0.931 nan 8.290 nan 0.000 0.535 203 G N -1.082 107.807 108.800 0.147 0.000 2.623 203 G HA2 0.110 4.070 3.960 0.000 0.000 0.214 203 G HA3 0.110 4.070 3.960 0.000 0.000 0.214 203 G C 0.438 175.383 174.900 0.075 0.000 1.138 203 G CA -0.301 44.878 45.100 0.130 0.000 0.794 203 G HN 0.384 nan 8.290 nan 0.000 0.535 204 F N 1.899 121.789 119.950 -0.100 0.000 2.506 204 F HA 0.536 5.063 4.527 0.000 0.000 0.351 204 F C 0.223 175.835 175.800 -0.314 0.000 1.136 204 F CA -0.431 57.324 58.000 -0.409 0.000 1.298 204 F CB 1.335 39.855 39.000 -0.801 0.000 1.145 204 F HN -0.015 nan 8.300 nan 0.000 0.593 205 S N 3.519 118.314 115.700 -1.508 0.000 2.558 205 S HA 0.816 5.286 4.470 0.000 0.000 0.277 205 S C -1.681 172.212 174.600 -1.178 0.000 1.143 205 S CA -0.031 57.522 58.200 -1.079 0.000 0.865 205 S CB 0.881 63.765 63.200 -0.528 0.000 1.102 205 S HN 1.471 nan 8.310 nan 0.000 0.454 206 A N 2.269 124.581 122.820 -0.845 0.000 2.577 206 A HA 0.742 5.062 4.320 0.000 0.000 0.297 206 A C -0.564 176.741 177.584 -0.464 0.000 1.060 206 A CA -0.586 51.115 52.037 -0.559 0.000 0.697 206 A CB 1.479 20.219 19.000 -0.434 0.000 1.281 206 A HN 0.792 nan 8.150 nan 0.000 0.402 207 S N -0.010 115.510 115.700 -0.300 0.000 2.580 207 S HA 0.767 5.237 4.470 0.000 0.000 0.274 207 S C 0.317 174.727 174.600 -0.316 0.000 1.329 207 S CA 0.418 58.457 58.200 -0.267 0.000 1.036 207 S CB 1.233 64.335 63.200 -0.163 0.000 0.919 207 S HN 1.963 nan 8.310 nan 0.000 0.515 208 A N 1.739 124.367 122.820 -0.320 0.000 2.610 208 A HA 0.703 5.023 4.320 0.000 0.000 0.291 208 A C -0.409 177.065 177.584 -0.184 0.000 1.086 208 A CA -0.836 51.010 52.037 -0.319 0.000 0.677 208 A CB 0.822 19.434 19.000 -0.647 0.000 1.278 208 A HN 0.641 nan 8.150 nan 0.000 0.414 209 S N 0.544 116.184 115.700 -0.101 0.000 2.579 209 S HA 0.488 4.958 4.470 0.000 0.000 0.275 209 S C 0.747 175.314 174.600 -0.054 0.000 1.345 209 S CA 0.127 58.298 58.200 -0.049 0.000 1.031 209 S CB 0.879 64.082 63.200 0.004 0.000 0.892 209 S HN 1.684 nan 8.310 nan 0.000 0.529 210 A N 1.233 124.029 122.820 -0.039 0.000 2.498 210 A HA 0.513 4.833 4.320 0.000 0.000 0.239 210 A C 1.424 179.004 177.584 -0.008 0.000 1.068 210 A CA 0.111 52.130 52.037 -0.030 0.000 0.766 210 A CB -0.994 17.993 19.000 -0.021 0.000 1.003 210 A HN 1.965 nan 8.150 nan 0.000 0.497 211 G N 0.612 109.415 108.800 0.006 0.000 2.160 211 G HA2 -0.035 3.925 3.960 0.000 0.000 0.244 211 G HA3 -0.035 3.925 3.960 0.000 0.000 0.244 211 G C 0.339 175.273 174.900 0.056 0.000 1.022 211 G CA 0.452 45.574 45.100 0.036 0.000 0.741 211 G HN 2.220 nan 8.290 nan 0.000 0.508 212 V N -1.702 118.248 119.914 0.061 0.000 3.051 212 V HA 0.775 4.895 4.120 0.000 0.000 0.306 212 V C 0.966 177.172 176.094 0.186 0.000 1.083 212 V CA 0.049 62.422 62.300 0.122 0.000 1.104 212 V CB 1.625 33.540 31.823 0.153 0.000 1.027 212 V HN 1.013 nan 8.190 nan 0.000 0.483 213 S N 2.843 118.687 115.700 0.240 0.000 2.525 213 S HA 0.713 5.183 4.470 0.000 0.000 0.278 213 S C -0.541 174.269 174.600 0.350 0.000 1.234 213 S CA -0.701 57.703 58.200 0.340 0.000 1.058 213 S CB 0.039 63.469 63.200 0.384 0.000 0.983 213 S HN 0.634 nan 8.310 nan 0.000 0.495 214 I N 3.074 123.852 120.570 0.347 0.000 2.569 214 I HA 0.722 4.892 4.170 0.000 0.000 0.296 214 I C -0.120 176.214 176.117 0.362 0.000 1.028 214 I CA -0.777 60.741 61.300 0.364 0.000 1.082 214 I CB 2.060 40.245 38.000 0.308 0.000 1.264 214 I HN 0.742 nan 8.210 nan 0.000 0.429 215 A N 4.134 127.186 122.820 0.387 0.000 2.515 215 A HA 1.000 5.320 4.320 0.000 0.000 0.296 215 A C -1.406 176.400 177.584 0.371 0.000 1.094 215 A CA -0.616 51.654 52.037 0.389 0.000 0.718 215 A CB 2.004 21.248 19.000 0.407 0.000 1.307 215 A HN 0.885 nan 8.150 nan 0.000 0.408 216 A N 0.516 123.549 122.820 0.355 0.000 2.488 216 A HA 0.770 5.090 4.320 0.000 0.000 0.298 216 A C -0.855 176.929 177.584 0.334 0.000 1.044 216 A CA -0.221 51.980 52.037 0.272 0.000 0.693 216 A CB 0.736 19.878 19.000 0.236 0.000 1.272 216 A HN 2.095 nan 8.150 nan 0.000 0.402 217 I N -0.782 119.983 120.570 0.324 0.000 3.145 217 I HA 0.962 5.132 4.170 0.000 0.000 0.313 217 I C -0.152 176.169 176.117 0.339 0.000 1.122 217 I CA -0.691 60.825 61.300 0.360 0.000 0.987 217 I CB 2.275 40.518 38.000 0.405 0.000 1.236 217 I HN 0.958 nan 8.210 nan 0.000 0.453 218 S N 0.593 116.523 115.700 0.382 0.000 2.588 218 S HA 0.874 5.344 4.470 0.000 0.000 0.269 218 S C -1.647 173.240 174.600 0.477 0.000 1.157 218 S CA -0.605 57.794 58.200 0.332 0.000 0.824 218 S CB 1.151 64.450 63.200 0.164 0.000 1.126 218 S HN 1.781 nan 8.310 nan 0.000 0.464 219 W N -0.321 121.032 121.300 0.088 0.000 2.982 219 W HA 0.701 5.361 4.660 -0.000 0.000 0.344 219 W C -0.076 176.484 176.519 0.069 0.000 1.215 219 W CA 0.054 57.453 57.345 0.090 0.000 1.182 219 W CB 0.039 29.555 29.460 0.094 0.000 1.437 219 W HN 2.070 nan 8.180 nan 0.000 0.570 220 G N 0.607 109.503 108.800 0.160 0.000 2.828 220 G HA2 -0.092 3.868 3.960 0.000 0.000 0.463 220 G HA3 -0.092 3.868 3.960 0.000 0.000 0.463 220 G C 0.396 175.277 174.900 -0.032 0.000 1.394 220 G CA -0.094 45.023 45.100 0.028 0.000 0.862 220 G HN 1.329 nan 8.290 nan 0.000 0.540 221 S N -0.503 115.183 115.700 -0.022 0.000 2.470 221 S HA -0.007 4.463 4.470 0.000 0.000 0.225 221 S C 2.543 177.109 174.600 -0.057 0.000 1.006 221 S CA 1.858 60.044 58.200 -0.022 0.000 0.934 221 S CB -0.228 62.972 63.200 -0.000 0.000 0.778 221 S HN 0.898 nan 8.310 nan 0.000 0.517 222 T N 3.091 117.582 114.554 -0.106 0.000 2.635 222 T HA -0.053 4.297 4.350 0.000 0.000 0.267 222 T C -1.058 173.608 174.700 -0.057 0.000 1.040 222 T CA 1.118 63.153 62.100 -0.110 0.000 1.156 222 T CB -1.282 67.476 68.868 -0.184 0.000 0.863 222 T HN 0.469 nan 8.240 nan 0.000 0.430 223 P HA 0.361 nan 4.420 nan 0.000 0.286 223 P C -1.037 176.120 177.300 -0.238 0.000 1.292 223 P CA -0.650 62.351 63.100 -0.165 0.000 0.842 223 P CB 0.970 32.601 31.700 -0.115 0.000 1.207 224 N N 0.400 118.759 118.700 -0.568 0.000 2.430 224 N HA 0.456 5.196 4.740 0.000 0.000 0.292 224 N C -0.354 174.842 175.510 -0.524 0.000 1.051 224 N CA -0.303 52.295 53.050 -0.754 0.000 0.917 224 N CB 1.519 38.975 38.487 -1.719 0.000 1.164 224 N HN 0.354 nan 8.380 nan 0.000 0.484 225 I N 1.504 121.896 120.570 -0.297 0.000 2.545 225 I HA 0.395 4.565 4.170 0.000 0.000 0.292 225 I C -0.278 175.798 176.117 -0.068 0.000 1.040 225 I CA -0.807 60.412 61.300 -0.134 0.000 1.068 225 I CB 1.914 39.800 38.000 -0.189 0.000 1.251 225 I HN 0.109 nan 8.210 nan 0.000 0.424 226 R N 4.782 125.291 120.500 0.014 0.000 2.513 226 R HA 0.628 4.968 4.340 0.000 0.000 0.301 226 R C -1.368 174.739 176.300 -0.321 0.000 0.968 226 R CA -0.852 55.161 56.100 -0.144 0.000 0.872 226 R CB 2.272 32.541 30.300 -0.052 0.000 1.177 226 R HN 0.334 nan 8.270 nan 0.000 0.444 227 V N 4.800 124.433 119.914 -0.469 0.000 2.417 227 V HA 0.454 4.574 4.120 0.000 0.000 0.291 227 V C -0.821 174.998 176.094 -0.459 0.000 1.024 227 V CA -0.783 61.268 62.300 -0.414 0.000 0.861 227 V CB 1.151 32.663 31.823 -0.519 0.000 0.985 227 V HN 0.546 nan 8.190 nan 0.000 0.436 228 Y N 3.562 123.904 120.300 0.070 0.000 2.409 228 Y HA 0.742 5.292 4.550 -0.000 0.000 0.339 228 Y C -0.190 175.855 175.900 0.243 0.000 1.033 228 Y CA -0.611 57.482 58.100 -0.011 0.000 1.094 228 Y CB 1.888 40.335 38.460 -0.022 0.000 1.210 228 Y HN 0.815 nan 8.280 nan 0.000 0.456 229 W N 1.344 122.766 121.300 0.204 0.000 3.167 229 W HA 0.763 5.423 4.660 -0.000 0.000 0.324 229 W C -2.075 174.541 176.519 0.162 0.000 1.230 229 W CA -1.101 56.339 57.345 0.159 0.000 1.184 229 W CB 1.368 30.880 29.460 0.086 0.000 1.414 229 W HN 0.516 nan 8.180 nan 0.000 0.551 230 Q N 2.493 122.525 119.800 0.386 0.000 2.352 230 Q HA 0.322 4.662 4.340 0.000 0.000 0.270 230 Q C -1.751 174.365 176.000 0.194 0.000 1.006 230 Q CA -0.894 55.056 55.803 0.245 0.000 0.880 230 Q CB 2.592 31.410 28.738 0.133 0.000 1.392 230 Q HN 0.544 nan 8.270 nan 0.000 0.401 231 K N 1.339 121.833 120.400 0.157 0.000 2.185 231 K HA 0.565 4.885 4.320 0.000 0.000 0.269 231 K C -0.206 176.419 176.600 0.042 0.000 0.987 231 K CA -0.072 56.263 56.287 0.080 0.000 0.865 231 K CB 1.495 34.046 32.500 0.084 0.000 1.090 231 K HN 0.644 nan 8.250 nan 0.000 0.450 232 G N 3.247 112.040 108.800 -0.012 0.000 2.321 232 G HA2 0.115 4.075 3.960 0.000 0.000 0.237 232 G HA3 0.115 4.075 3.960 0.000 0.000 0.237 232 G C -0.174 174.737 174.900 0.018 0.000 1.282 232 G CA -0.107 44.989 45.100 -0.007 0.000 0.886 232 G HN 0.769 nan 8.290 nan 0.000 0.528 233 R N -0.152 120.366 120.500 0.028 0.000 3.963 233 R HA -0.135 4.205 4.340 0.000 0.000 0.394 233 R C 0.410 176.724 176.300 0.024 0.000 1.131 233 R CA 1.708 57.825 56.100 0.027 0.000 1.059 233 R CB -1.580 28.738 30.300 0.029 0.000 1.614 233 R HN 0.859 nan 8.270 nan 0.000 0.546 234 E N -0.156 120.061 120.200 0.028 0.000 2.334 234 E HA 0.342 4.692 4.350 0.000 0.000 0.256 234 E C -0.302 176.300 176.600 0.003 0.000 0.958 234 E CA -0.895 55.531 56.400 0.043 0.000 0.821 234 E CB 1.113 30.873 29.700 0.101 0.000 1.269 234 E HN -0.001 nan 8.360 nan 0.000 0.413 235 E N 0.916 121.100 120.200 -0.025 0.000 2.283 235 E HA 0.174 4.524 4.350 0.000 0.000 0.267 235 E C -0.535 175.934 176.600 -0.217 0.000 1.045 235 E CA -0.676 55.626 56.400 -0.163 0.000 0.884 235 E CB 1.150 30.693 29.700 -0.261 0.000 1.106 235 E HN 0.208 nan 8.360 nan 0.000 0.408 236 L N 2.500 123.510 121.223 -0.355 0.000 2.410 236 L HA 0.106 4.446 4.340 0.000 0.000 0.273 236 L C -1.159 175.369 176.870 -0.569 0.000 1.152 236 L CA 0.208 54.815 54.840 -0.389 0.000 0.855 236 L CB -0.170 41.544 42.059 -0.576 0.000 1.129 236 L HN 0.295 nan 8.230 nan 0.000 0.463 237 Y N 3.502 123.446 120.300 -0.593 0.000 2.420 237 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 237 Y C 0.039 175.388 175.900 -0.919 0.000 1.094 237 Y CA -0.473 57.120 58.100 -0.844 0.000 1.126 237 Y CB 1.468 39.135 38.460 -1.322 0.000 1.217 237 Y HN 0.610 nan 8.280 nan 0.000 0.462 238 E N 1.767 121.609 120.200 -0.597 0.000 2.256 238 E HA 0.755 5.105 4.350 0.000 0.000 0.268 238 E C -1.759 174.606 176.600 -0.392 0.000 0.877 238 E CA -0.959 55.099 56.400 -0.571 0.000 0.757 238 E CB 1.359 30.831 29.700 -0.379 0.000 1.183 238 E HN 0.731 nan 8.360 nan 0.000 0.418 239 A N 2.936 125.559 122.820 -0.329 0.000 2.318 239 A HA 0.790 5.110 4.320 0.000 0.000 0.324 239 A C -0.882 176.747 177.584 0.074 0.000 1.170 239 A CA -0.275 51.770 52.037 0.014 0.000 0.810 239 A CB 1.417 20.492 19.000 0.126 0.000 1.198 239 A HN 0.578 nan 8.150 nan 0.000 0.484 240 A N 1.759 124.697 122.820 0.197 0.000 2.331 240 A HA 0.645 4.965 4.320 0.000 0.000 0.320 240 A C -1.265 176.348 177.584 0.048 0.000 1.138 240 A CA -0.395 51.702 52.037 0.100 0.000 0.790 240 A CB 0.652 19.667 19.000 0.026 0.000 1.206 240 A HN 1.174 nan 8.150 nan 0.000 0.470 241 Y N 1.701 121.722 120.300 -0.465 0.000 2.328 241 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 241 Y C 0.758 176.327 175.900 -0.552 0.000 0.966 241 Y CA 0.020 57.600 58.100 -0.866 0.000 1.136 241 Y CB 1.723 39.140 38.460 -1.739 0.000 1.170 241 Y HN 0.646 nan 8.280 nan 0.000 0.470 242 G N 2.215 110.554 108.800 -0.767 0.000 4.238 242 G HA2 0.434 4.394 3.960 0.000 0.000 0.292 242 G HA3 0.434 4.394 3.960 0.000 0.000 0.292 242 G C 0.611 175.111 174.900 -0.667 0.000 1.036 242 G CA 0.084 44.851 45.100 -0.555 0.000 0.812 242 G HN 1.375 nan 8.290 nan 0.000 0.489 243 G N -0.281 107.746 108.800 -1.288 0.000 2.901 243 G HA2 0.129 4.089 3.960 0.000 0.000 0.194 243 G HA3 0.129 4.089 3.960 0.000 0.000 0.194 243 G C 0.267 174.491 174.900 -1.128 0.000 1.020 243 G CA 0.619 45.160 45.100 -0.931 0.000 0.787 243 G HN 1.566 nan 8.290 nan 0.000 0.477 244 S N -1.185 113.805 115.700 -1.183 0.000 2.625 244 S HA 0.648 5.118 4.470 0.000 0.000 0.271 244 S C -1.453 172.874 174.600 -0.456 0.000 1.161 244 S CA -0.922 56.920 58.200 -0.597 0.000 0.820 244 S CB 1.279 64.359 63.200 -0.200 0.000 1.137 244 S HN 0.561 nan 8.310 nan 0.000 0.470 245 W N 2.825 124.188 121.300 0.106 0.000 2.316 245 W HA 0.467 5.127 4.660 0.000 0.000 0.311 245 W C 0.865 177.453 176.519 0.116 0.000 1.217 245 W CA -0.200 57.253 57.345 0.180 0.000 1.199 245 W CB 0.847 30.523 29.460 0.360 0.000 1.202 245 W HN 0.889 nan 8.180 nan 0.000 0.528 246 N N 0.883 119.796 118.700 0.355 0.000 2.381 246 N HA 0.328 5.068 4.740 0.000 0.000 0.289 246 N C -0.487 175.186 175.510 0.271 0.000 1.288 246 N CA -0.438 52.750 53.050 0.230 0.000 0.960 246 N CB -0.282 38.295 38.487 0.150 0.000 1.116 246 N HN 0.163 nan 8.380 nan 0.000 0.557 247 T N 1.223 115.890 114.554 0.188 0.000 2.767 247 T HA 0.403 4.753 4.350 0.000 0.000 0.288 247 T C -2.433 172.373 174.700 0.176 0.000 0.963 247 T CA -0.831 61.375 62.100 0.177 0.000 1.019 247 T CB 0.961 69.902 68.868 0.122 0.000 0.923 247 T HN 0.428 nan 8.240 nan 0.000 0.468 248 P HA 0.329 nan 4.420 nan 0.000 0.264 248 P C -0.008 177.375 177.300 0.137 0.000 1.183 248 P CA 0.015 63.227 63.100 0.185 0.000 0.763 248 P CB 0.424 32.332 31.700 0.346 0.000 0.807 249 G N 1.588 110.394 108.800 0.010 0.000 2.658 249 G HA2 0.452 4.412 3.960 0.000 0.000 0.292 249 G HA3 0.452 4.412 3.960 0.000 0.000 0.292 249 G C -1.455 173.254 174.900 -0.319 0.000 1.320 249 G CA -0.694 44.362 45.100 -0.072 0.000 0.933 249 G HN 0.422 nan 8.290 nan 0.000 0.476 250 Q N -0.526 119.002 119.800 -0.453 0.000 2.259 250 Q HA 0.451 4.791 4.340 0.000 0.000 0.246 250 Q C -0.539 175.136 176.000 -0.542 0.000 0.920 250 Q CA -0.165 55.226 55.803 -0.687 0.000 0.895 250 Q CB 2.409 30.738 28.738 -0.682 0.000 1.220 250 Q HN 0.363 nan 8.270 nan 0.000 0.439 251 I N 3.554 123.695 120.570 -0.716 0.000 2.328 251 I HA 0.293 4.463 4.170 0.000 0.000 0.287 251 I C -0.318 175.258 176.117 -0.902 0.000 1.012 251 I CA -0.315 60.456 61.300 -0.882 0.000 1.195 251 I CB 0.469 37.634 38.000 -1.391 0.000 1.350 251 I HN 0.560 nan 8.210 nan 0.000 0.464 252 K N 3.620 123.709 120.400 -0.518 0.000 2.522 252 K HA 0.620 4.940 4.320 0.000 0.000 0.275 252 K C -1.754 174.923 176.600 0.129 0.000 1.006 252 K CA -0.991 55.187 56.287 -0.182 0.000 0.890 252 K CB 2.443 34.862 32.500 -0.135 0.000 1.475 252 K HN 0.153 nan 8.250 nan 0.000 0.441 253 D N -0.040 120.535 120.400 0.291 0.000 2.549 253 D HA 0.382 5.022 4.640 0.000 0.000 0.251 253 D C 0.499 176.869 176.300 0.116 0.000 1.153 253 D CA -0.521 53.618 54.000 0.232 0.000 0.861 253 D CB 1.997 42.958 40.800 0.269 0.000 1.207 253 D HN 0.648 nan 8.370 nan 0.000 0.543 254 A N 2.789 125.653 122.820 0.074 0.000 1.978 254 A HA -0.156 4.164 4.320 0.000 0.000 0.220 254 A C 1.909 179.516 177.584 0.039 0.000 1.170 254 A CA 2.105 54.168 52.037 0.043 0.000 0.636 254 A CB -0.499 18.520 19.000 0.033 0.000 0.810 254 A HN 0.609 nan 8.150 nan 0.000 0.448 255 S N -1.325 114.401 115.700 0.043 0.000 2.522 255 S HA 0.091 4.561 4.470 0.000 0.000 0.227 255 S C 0.948 175.563 174.600 0.026 0.000 0.986 255 S CA 0.189 58.406 58.200 0.030 0.000 0.929 255 S CB -0.025 63.191 63.200 0.025 0.000 0.769 255 S HN 0.511 nan 8.310 nan 0.000 0.529 256 R N 1.731 122.253 120.500 0.037 0.000 2.644 256 R HA 0.362 4.702 4.340 0.000 0.000 0.271 256 R C -3.188 173.138 176.300 0.043 0.000 1.687 256 R CA -1.670 54.447 56.100 0.028 0.000 1.655 256 R CB 1.154 31.457 30.300 0.004 0.000 1.285 256 R HN 0.285 nan 8.270 nan 0.000 0.643 257 P HA -0.034 nan 4.420 nan 0.000 0.269 257 P C 0.001 177.313 177.300 0.020 0.000 1.209 257 P CA 0.268 63.384 63.100 0.027 0.000 0.776 257 P CB 0.595 32.304 31.700 0.016 0.000 0.876 258 T N 0.833 115.392 114.554 0.009 0.000 3.213 258 T HA -0.142 4.208 4.350 0.000 0.000 0.427 258 T C -1.174 173.526 174.700 0.001 0.000 0.772 258 T CA 0.020 62.117 62.100 -0.006 0.000 2.150 258 T CB -1.669 67.201 68.868 0.002 0.000 1.655 258 T HN 0.442 nan 8.240 nan 0.000 0.584 259 P HA 0.016 nan 4.420 nan 0.000 0.234 259 P C 0.699 178.082 177.300 0.139 0.000 1.167 259 P CA 0.628 63.756 63.100 0.047 0.000 0.763 259 P CB -0.055 31.671 31.700 0.044 0.000 0.835 260 S N -0.282 115.447 115.700 0.048 0.000 2.610 260 S HA 0.411 4.881 4.470 0.000 0.000 0.273 260 S C 0.196 174.874 174.600 0.129 0.000 1.274 260 S CA -0.829 57.481 58.200 0.183 0.000 1.023 260 S CB 0.659 63.928 63.200 0.115 0.000 0.962 260 S HN -0.061 nan 8.310 nan 0.000 0.523 261 L N 1.645 122.963 121.223 0.159 0.000 2.456 261 L HA 0.441 4.781 4.340 0.000 0.000 0.257 261 L C -2.205 174.738 176.870 0.122 0.000 1.162 261 L CA -2.519 52.406 54.840 0.141 0.000 0.808 261 L CB 0.273 42.463 42.059 0.219 0.000 1.136 261 L HN 0.440 nan 8.230 nan 0.000 0.466 262 P HA 0.003 nan 4.420 nan 0.000 0.267 262 P C -0.622 176.683 177.300 0.009 0.000 1.200 262 P CA 0.201 63.341 63.100 0.066 0.000 0.772 262 P CB 0.286 32.033 31.700 0.080 0.000 0.855 263 D N -1.696 118.638 120.400 -0.110 0.000 3.012 263 D HA -0.136 4.504 4.640 0.000 0.000 0.222 263 D C 0.349 176.317 176.300 -0.553 0.000 1.167 263 D CA 1.466 55.298 54.000 -0.280 0.000 0.854 263 D CB -1.845 38.829 40.800 -0.209 0.000 1.107 263 D HN 0.530 nan 8.370 nan 0.000 0.421 264 T N -2.880 111.407 114.554 -0.446 0.000 2.884 264 T HA 0.699 5.049 4.350 0.000 0.000 0.277 264 T C 0.292 174.572 174.700 -0.701 0.000 0.976 264 T CA -0.692 61.125 62.100 -0.472 0.000 0.956 264 T CB 1.438 70.249 68.868 -0.095 0.000 1.113 264 T HN -0.002 nan 8.240 nan 0.000 0.554 265 F N -0.374 119.647 119.950 0.120 0.000 2.654 265 F HA 0.745 5.272 4.527 0.000 0.000 0.334 265 F C 0.126 176.070 175.800 0.240 0.000 1.078 265 F CA -1.407 56.696 58.000 0.171 0.000 0.986 265 F CB 1.682 40.778 39.000 0.161 0.000 1.362 265 F HN 0.764 nan 8.300 nan 0.000 0.498 266 I N -0.444 120.405 120.570 0.464 0.000 3.239 266 I HA 1.027 5.197 4.170 0.000 0.000 0.314 266 I C -1.293 175.070 176.117 0.409 0.000 1.126 266 I CA -1.154 60.397 61.300 0.420 0.000 0.973 266 I CB 2.180 40.391 38.000 0.351 0.000 1.252 266 I HN 0.656 nan 8.210 nan 0.000 0.463 267 A N 1.625 124.700 122.820 0.425 0.000 2.606 267 A HA 0.971 5.291 4.320 0.000 0.000 0.293 267 A C -1.347 176.519 177.584 0.470 0.000 1.082 267 A CA -0.266 52.020 52.037 0.415 0.000 0.685 267 A CB 1.645 20.864 19.000 0.364 0.000 1.284 267 A HN 1.533 nan 8.150 nan 0.000 0.408 268 A N 0.844 123.919 122.820 0.425 0.000 2.515 268 A HA 0.852 5.172 4.320 0.000 0.000 0.298 268 A C -0.729 177.102 177.584 0.413 0.000 1.059 268 A CA -0.172 52.098 52.037 0.387 0.000 0.698 268 A CB 1.142 20.296 19.000 0.257 0.000 1.289 268 A HN 1.484 nan 8.150 nan 0.000 0.404 269 N N -0.581 118.365 118.700 0.409 0.000 2.697 269 N HA 0.822 5.562 4.740 0.000 0.000 0.272 269 N C -0.829 174.853 175.510 0.287 0.000 1.381 269 N CA -0.159 53.112 53.050 0.368 0.000 0.797 269 N CB 2.199 40.926 38.487 0.400 0.000 1.523 269 N HN 1.001 nan 8.380 nan 0.000 0.518 270 S N -0.901 114.948 115.700 0.250 0.000 2.587 270 S HA 0.753 5.223 4.470 0.000 0.000 0.269 270 S C -1.337 173.356 174.600 0.155 0.000 1.154 270 S CA -0.546 57.749 58.200 0.159 0.000 0.824 270 S CB 1.245 64.533 63.200 0.146 0.000 1.118 270 S HN 1.216 nan 8.310 nan 0.000 0.462 271 S N -0.160 115.583 115.700 0.070 0.000 2.627 271 S HA 0.854 5.324 4.470 0.000 0.000 0.268 271 S C 0.513 175.118 174.600 0.009 0.000 1.130 271 S CA -0.019 58.236 58.200 0.090 0.000 0.819 271 S CB 0.226 63.496 63.200 0.117 0.000 1.100 271 S HN 2.786 nan 8.310 nan 0.000 0.465 272 G N 1.511 110.340 108.800 0.048 0.000 2.547 272 G HA2 -0.121 3.839 3.960 0.000 0.000 0.271 272 G HA3 -0.121 3.839 3.960 0.000 0.000 0.271 272 G C -0.329 174.553 174.900 -0.029 0.000 1.209 272 G CA 0.372 45.483 45.100 0.018 0.000 0.959 272 G HN 1.645 nan 8.290 nan 0.000 0.563 273 N N -0.313 118.349 118.700 -0.063 0.000 2.751 273 N HA 0.461 5.201 4.740 0.000 0.000 0.234 273 N C -1.712 173.746 175.510 -0.087 0.000 1.403 273 N CA -0.256 52.736 53.050 -0.097 0.000 0.747 273 N CB 0.651 39.185 38.487 0.078 0.000 1.326 273 N HN 0.926 nan 8.380 nan 0.000 0.532 274 I N 1.091 121.552 120.570 -0.182 0.000 2.656 274 I HA 0.495 4.665 4.170 0.000 0.000 0.292 274 I C -1.410 174.581 176.117 -0.210 0.000 1.144 274 I CA -0.521 60.511 61.300 -0.446 0.000 1.038 274 I CB 1.914 39.160 38.000 -1.258 0.000 1.244 274 I HN 0.115 nan 8.210 nan 0.000 0.420 275 D N 8.005 128.299 120.400 -0.177 0.000 2.256 275 D HA 0.608 5.248 4.640 0.000 0.000 0.246 275 D C -0.765 175.504 176.300 -0.051 0.000 1.042 275 D CA 0.085 54.056 54.000 -0.048 0.000 0.841 275 D CB 2.258 43.036 40.800 -0.037 0.000 1.223 275 D HN 0.366 nan 8.370 nan 0.000 0.470 276 I N 0.762 121.340 120.570 0.014 0.000 2.619 276 I HA 0.277 4.447 4.170 0.000 0.000 0.292 276 I C -0.447 175.752 176.117 0.138 0.000 1.100 276 I CA -0.544 60.784 61.300 0.046 0.000 1.043 276 I CB 2.223 40.194 38.000 -0.047 0.000 1.239 276 I HN 0.057 nan 8.210 nan 0.000 0.420 277 S N 3.849 119.652 115.700 0.172 0.000 2.536 277 S HA 0.704 5.174 4.470 0.000 0.000 0.287 277 S C -0.847 173.763 174.600 0.017 0.000 1.101 277 S CA -0.654 57.594 58.200 0.080 0.000 0.950 277 S CB 2.588 65.765 63.200 -0.038 0.000 1.056 277 S HN 0.289 nan 8.310 nan 0.000 0.481 278 V N 3.451 123.323 119.914 -0.071 0.000 2.483 278 V HA 0.523 4.643 4.120 0.000 0.000 0.297 278 V C -1.302 174.777 176.094 -0.024 0.000 1.027 278 V CA -0.609 61.674 62.300 -0.028 0.000 0.855 278 V CB 0.865 32.584 31.823 -0.174 0.000 0.995 278 V HN 0.796 nan 8.190 nan 0.000 0.424 279 F N 5.597 125.703 119.950 0.261 0.000 2.399 279 F HA 0.824 5.351 4.527 -0.000 0.000 0.334 279 F C 0.017 176.015 175.800 0.331 0.000 1.097 279 F CA -0.629 57.490 58.000 0.198 0.000 1.076 279 F CB 1.381 40.430 39.000 0.082 0.000 1.162 279 F HN 0.544 nan 8.300 nan 0.000 0.495 280 F N -0.637 119.473 119.950 0.266 0.000 2.685 280 F HA 0.577 5.104 4.527 -0.000 0.000 0.315 280 F C -1.313 174.608 175.800 0.203 0.000 1.126 280 F CA -1.331 56.803 58.000 0.223 0.000 0.950 280 F CB 1.649 40.758 39.000 0.182 0.000 1.360 280 F HN 0.405 nan 8.300 nan 0.000 0.469 281 Q N 1.797 121.794 119.800 0.328 0.000 2.325 281 Q HA 0.761 5.101 4.340 0.000 0.000 0.262 281 Q C -1.184 174.947 176.000 0.218 0.000 0.968 281 Q CA -0.712 55.201 55.803 0.184 0.000 0.877 281 Q CB 1.715 30.487 28.738 0.056 0.000 1.253 281 Q HN 1.037 nan 8.270 nan 0.000 0.448 282 A N 2.665 125.549 122.820 0.106 0.000 2.347 282 A HA 0.635 4.955 4.320 0.000 0.000 0.301 282 A C -0.538 177.073 177.584 0.046 0.000 1.163 282 A CA -0.612 51.506 52.037 0.135 0.000 0.860 282 A CB 1.457 20.537 19.000 0.133 0.000 1.367 282 A HN 0.707 nan 8.150 nan 0.000 0.461 283 S N -1.536 114.181 115.700 0.028 0.000 2.558 283 S HA 0.425 4.895 4.470 0.000 0.000 0.291 283 S C 1.032 175.607 174.600 -0.041 0.000 1.306 283 S CA 1.305 59.490 58.200 -0.024 0.000 1.056 283 S CB 0.173 63.360 63.200 -0.022 0.000 0.836 283 S HN 2.255 nan 8.310 nan 0.000 0.504 284 G N 3.401 112.160 108.800 -0.069 0.000 4.332 284 G HA2 -0.071 3.889 3.960 0.000 0.000 0.198 284 G HA3 -0.071 3.889 3.960 0.000 0.000 0.198 284 G C -0.343 174.496 174.900 -0.100 0.000 1.460 284 G CA -0.010 45.044 45.100 -0.075 0.000 0.900 284 G HN 0.910 nan 8.290 nan 0.000 0.325 285 V N 3.395 123.263 119.914 -0.076 0.000 2.455 285 V HA 0.553 4.673 4.120 0.000 0.000 0.273 285 V C 0.635 176.767 176.094 0.063 0.000 1.045 285 V CA 0.449 62.730 62.300 -0.033 0.000 0.976 285 V CB 0.904 32.692 31.823 -0.059 0.000 0.993 285 V HN 0.898 nan 8.190 nan 0.000 0.475 286 S N 5.607 121.338 115.700 0.051 0.000 2.607 286 S HA 0.787 5.257 4.470 0.000 0.000 0.303 286 S C -0.872 173.760 174.600 0.053 0.000 1.086 286 S CA -0.884 57.327 58.200 0.019 0.000 0.995 286 S CB 2.012 65.154 63.200 -0.096 0.000 1.084 286 S HN 0.493 nan 8.310 nan 0.000 0.507 287 L N 2.207 123.319 121.223 -0.186 0.000 2.262 287 L HA 0.494 4.834 4.340 0.000 0.000 0.288 287 L C -0.436 176.182 176.870 -0.420 0.000 1.035 287 L CA 0.062 54.717 54.840 -0.308 0.000 0.820 287 L CB 0.545 42.120 42.059 -0.807 0.000 1.204 287 L HN 0.783 nan 8.230 nan 0.000 0.424 288 Q N 3.945 123.395 119.800 -0.583 0.000 2.378 288 Q HA 0.611 4.951 4.340 0.000 0.000 0.276 288 Q C -1.322 174.240 176.000 -0.729 0.000 1.083 288 Q CA -0.847 54.492 55.803 -0.774 0.000 0.856 288 Q CB 2.564 30.581 28.738 -1.202 0.000 1.383 288 Q HN 0.713 nan 8.270 nan 0.000 0.458 289 Q N -0.715 118.775 119.800 -0.516 0.000 2.345 289 Q HA 0.528 4.868 4.340 0.000 0.000 0.275 289 Q C -1.672 174.277 176.000 -0.085 0.000 1.063 289 Q CA -0.785 54.806 55.803 -0.353 0.000 0.819 289 Q CB 1.422 29.796 28.738 -0.607 0.000 1.356 289 Q HN 0.499 nan 8.270 nan 0.000 0.418 290 W N 2.309 123.677 121.300 0.114 0.000 2.376 290 W HA 0.332 4.992 4.660 -0.000 0.000 0.322 290 W C -0.222 176.461 176.519 0.273 0.000 1.160 290 W CA -0.022 57.465 57.345 0.236 0.000 1.218 290 W CB 1.670 31.220 29.460 0.151 0.000 1.205 290 W HN 0.610 nan 8.180 nan 0.000 0.559 291 Q N 3.680 123.828 119.800 0.580 0.000 2.375 291 Q HA 0.383 4.723 4.340 0.000 0.000 0.271 291 Q C -1.165 174.968 176.000 0.221 0.000 1.074 291 Q CA -0.985 55.020 55.803 0.337 0.000 0.808 291 Q CB 2.442 31.268 28.738 0.147 0.000 1.327 291 Q HN 0.639 nan 8.270 nan 0.000 0.441 292 W N 5.158 126.226 121.300 -0.386 0.000 2.520 292 W HA 0.523 5.183 4.660 0.000 0.000 0.323 292 W C -1.941 174.307 176.519 -0.451 0.000 1.062 292 W CA -1.030 55.813 57.345 -0.836 0.000 1.215 292 W CB 1.274 29.822 29.460 -1.520 0.000 1.340 292 W HN 0.611 nan 8.180 nan 0.000 0.516 293 I N 5.174 125.054 120.570 -1.149 0.000 2.420 293 I HA 0.062 4.232 4.170 0.000 0.000 0.282 293 I C 0.422 175.711 176.117 -1.379 0.000 1.019 293 I CA -0.789 59.961 61.300 -0.917 0.000 1.130 293 I CB 0.975 38.668 38.000 -0.511 0.000 1.262 293 I HN 0.269 nan 8.210 nan 0.000 0.454 294 S N 4.394 119.458 115.700 -1.059 0.000 2.593 294 S HA 0.301 4.771 4.470 0.000 0.000 0.300 294 S C 1.285 175.605 174.600 -0.467 0.000 1.267 294 S CA 1.045 58.873 58.200 -0.619 0.000 1.065 294 S CB 0.525 63.682 63.200 -0.070 0.000 0.807 294 S HN 1.096 nan 8.310 nan 0.000 0.499 295 G N 3.225 111.801 108.800 -0.374 0.000 3.909 295 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 295 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 295 G C 1.082 175.819 174.900 -0.273 0.000 1.404 295 G CA 0.756 45.723 45.100 -0.223 0.000 0.905 295 G HN 0.620 nan 8.290 nan 0.000 0.589 296 K N 1.402 121.588 120.400 -0.356 0.000 1.973 296 K HA 0.449 4.769 4.320 0.000 0.000 0.210 296 K C 1.558 177.972 176.600 -0.311 0.000 1.045 296 K CA 2.836 58.955 56.287 -0.281 0.000 0.937 296 K CB -0.711 31.636 32.500 -0.255 0.000 0.721 296 K HN 2.091 nan 8.250 nan 0.000 0.438 297 G N -2.343 106.123 108.800 -0.558 0.000 2.302 297 G HA2 -0.011 3.949 3.960 0.000 0.000 0.276 297 G HA3 -0.011 3.949 3.960 0.000 0.000 0.276 297 G C -1.586 173.140 174.900 -0.291 0.000 1.316 297 G CA -0.562 44.282 45.100 -0.427 0.000 0.988 297 G HN 0.174 nan 8.290 nan 0.000 0.479 298 W N 1.500 122.864 121.300 0.107 0.000 2.376 298 W HA 0.655 5.315 4.660 -0.000 0.000 0.322 298 W C 0.734 177.425 176.519 0.286 0.000 1.160 298 W CA 0.547 58.033 57.345 0.236 0.000 1.218 298 W CB 1.968 31.547 29.460 0.199 0.000 1.205 298 W HN 0.968 nan 8.180 nan 0.000 0.559 299 S N 1.716 117.803 115.700 0.646 0.000 2.550 299 S HA 0.604 5.075 4.470 0.000 0.000 0.270 299 S C -1.068 173.720 174.600 0.313 0.000 1.145 299 S CA -1.036 57.430 58.200 0.443 0.000 0.852 299 S CB 0.989 64.305 63.200 0.193 0.000 1.119 299 S HN 0.375 nan 8.310 nan 0.000 0.465 300 I N 2.597 123.123 120.570 -0.074 0.000 2.471 300 I HA 0.422 4.592 4.170 0.000 0.000 0.286 300 I C 1.272 177.327 176.117 -0.103 0.000 1.079 300 I CA 0.016 61.116 61.300 -0.332 0.000 1.398 300 I CB 0.616 38.309 38.000 -0.512 0.000 1.403 300 I HN 0.958 nan 8.210 nan 0.000 0.530 301 G N 4.226 112.989 108.800 -0.062 0.000 2.695 301 G HA2 0.633 4.593 3.960 0.000 0.000 0.213 301 G HA3 0.633 4.593 3.960 0.000 0.000 0.213 301 G C -0.264 174.631 174.900 -0.010 0.000 1.406 301 G CA -0.474 44.625 45.100 -0.002 0.000 1.049 301 G HN 0.749 nan 8.290 nan 0.000 0.573 302 A N -1.256 121.609 122.820 0.075 0.000 2.483 302 A HA 0.456 4.776 4.320 0.000 0.000 0.238 302 A C 0.184 177.780 177.584 0.020 0.000 1.070 302 A CA -0.092 52.008 52.037 0.106 0.000 0.770 302 A CB 0.246 19.401 19.000 0.258 0.000 1.008 302 A HN 0.688 nan 8.150 nan 0.000 0.497 303 V N 3.000 122.885 119.914 -0.050 0.000 2.498 303 V HA 0.208 4.328 4.120 0.000 0.000 0.279 303 V C 0.229 176.158 176.094 -0.274 0.000 1.048 303 V CA -0.350 61.840 62.300 -0.184 0.000 0.967 303 V CB 1.358 33.090 31.823 -0.151 0.000 0.988 303 V HN 0.588 nan 8.190 nan 0.000 0.473 304 V N 8.179 127.785 119.914 -0.514 0.000 2.432 304 V HA 0.239 4.359 4.120 0.000 0.000 0.271 304 V C -1.797 174.031 176.094 -0.444 0.000 1.046 304 V CA -1.594 60.292 62.300 -0.689 0.000 0.945 304 V CB 1.047 32.250 31.823 -1.033 0.000 0.992 304 V HN 0.782 nan 8.190 nan 0.000 0.471 305 P HA 0.102 nan 4.420 nan 0.000 0.267 305 P C 0.275 177.438 177.300 -0.229 0.000 1.205 305 P CA 0.165 63.160 63.100 -0.175 0.000 0.765 305 P CB 0.740 32.407 31.700 -0.055 0.000 0.828 306 T N -0.516 113.894 114.554 -0.239 0.000 3.339 306 T HA 0.509 4.859 4.350 0.000 0.000 0.292 306 T C 0.640 175.326 174.700 -0.023 0.000 1.012 306 T CA 0.002 61.957 62.100 -0.241 0.000 0.937 306 T CB -0.621 67.877 68.868 -0.617 0.000 1.164 306 T HN 0.784 nan 8.240 nan 0.000 0.509 307 G N 0.841 109.636 108.800 -0.008 0.000 2.781 307 G HA2 0.057 4.018 3.960 0.000 0.000 0.683 307 G HA3 0.057 4.018 3.960 0.000 0.000 0.683 307 G C -0.636 174.265 174.900 0.002 0.000 1.390 307 G CA -0.552 44.557 45.100 0.015 0.000 0.850 307 G HN 0.667 nan 8.290 nan 0.000 0.557 308 T N 3.409 117.974 114.554 0.019 0.000 2.937 308 T HA 0.671 5.021 4.350 0.000 0.000 0.297 308 T C -2.150 172.587 174.700 0.060 0.000 0.991 308 T CA -0.374 61.742 62.100 0.027 0.000 0.990 308 T CB 2.453 71.353 68.868 0.053 0.000 0.991 308 T HN 0.734 nan 8.240 nan 0.000 0.440 309 P HA 0.388 nan 4.420 nan 0.000 0.272 309 P C -0.438 176.996 177.300 0.224 0.000 1.223 309 P CA -0.512 62.660 63.100 0.120 0.000 0.784 309 P CB 0.520 32.274 31.700 0.090 0.000 0.923 310 A N 1.117 124.039 122.820 0.170 0.000 2.498 310 A HA 0.423 4.743 4.320 0.000 0.000 0.239 310 A C 1.426 179.116 177.584 0.177 0.000 1.068 310 A CA 0.746 52.866 52.037 0.138 0.000 0.766 310 A CB -1.280 17.769 19.000 0.081 0.000 1.003 310 A HN 0.943 nan 8.150 nan 0.000 0.497 311 G N -0.016 108.826 108.800 0.070 0.000 2.176 311 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 311 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 311 G C -0.155 174.555 174.900 -0.317 0.000 0.986 311 G CA 0.359 45.392 45.100 -0.112 0.000 0.643 311 G HN 0.845 nan 8.290 nan 0.000 0.522 312 W N 0.000 121.301 121.300 0.002 0.000 2.388 312 W HA 0.000 4.660 4.660 0.000 0.000 0.303 312 W CA 0.000 57.345 57.345 0.001 0.000 1.226 312 W CB 0.000 29.461 29.460 0.002 0.000 1.126 312 W HN 0.000 nan 8.180 nan 0.000 0.535