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 1h5q_1_I DATA FIRST_RESID 3 DATA SEQUENCE PGFTISFVNK TIIVTGGNRG IGLAFTRAVA AAGANVAVIY RSAADAVEVT DATA SEQUENCE EKVGKEFGVK TKAYQCDVSN TDIVTKTIQQ IDADLGPISG LIANAGVSVV DATA SEQUENCE KPATELTHED FAFVYDVNVF GVFNTCRAVA KLWLQKQQKG SIVVTSSMSS DATA SEQUENCE QIINQSSLNG SLTQVFYNSS KAACSNLVKG LAAEWASAGI RVNALSPGYV DATA SEQUENCE NTDQTAHMDK KIRDHQASNI PLNRFAQPEE MTGQAILLLS DHATYMTGGE DATA SEQUENCE YFIDGGQLIW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.312 177.300 0.020 0.000 1.155 3 P CA 0.000 63.108 63.100 0.013 0.000 0.800 3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 4 G N -0.566 108.255 108.800 0.035 0.000 2.453 4 G HA2 0.300 4.256 3.960 -0.006 0.000 0.665 4 G HA3 0.300 4.256 3.960 -0.006 0.000 0.665 4 G C -1.496 173.452 174.900 0.080 0.000 1.411 4 G CA -0.570 44.565 45.100 0.058 0.000 0.889 4 G HN 0.566 nan 8.290 nan 0.000 0.651 5 F N 2.251 122.169 119.950 -0.052 0.000 2.472 5 F HA 0.640 5.164 4.527 -0.005 0.000 0.364 5 F C 0.478 176.230 175.800 -0.079 0.000 1.090 5 F CA 0.483 58.435 58.000 -0.079 0.000 1.188 5 F CB 1.058 39.987 39.000 -0.119 0.000 1.105 5 F HN 0.461 nan 8.300 nan 0.000 0.536 6 T N 7.901 122.161 114.554 -0.490 0.000 2.881 6 T HA 0.496 4.843 4.350 -0.006 0.000 0.290 6 T C -0.431 173.968 174.700 -0.503 0.000 1.000 6 T CA -0.506 61.374 62.100 -0.366 0.000 0.978 6 T CB 1.155 69.910 68.868 -0.189 0.000 0.997 6 T HN 0.388 nan 8.240 nan 0.000 0.443 7 I N 2.681 122.997 120.570 -0.423 0.000 2.330 7 I HA 0.419 4.585 4.170 -0.006 0.000 0.289 7 I C 0.207 176.069 176.117 -0.424 0.000 1.001 7 I CA -0.496 60.561 61.300 -0.405 0.000 1.193 7 I CB 1.505 39.265 38.000 -0.400 0.000 1.345 7 I HN 0.477 nan 8.210 nan 0.000 0.461 8 S N 5.837 121.355 115.700 -0.305 0.000 2.449 8 S HA 0.500 4.967 4.470 -0.006 0.000 0.310 8 S C -0.187 174.374 174.600 -0.064 0.000 1.096 8 S CA -0.418 57.659 58.200 -0.206 0.000 1.095 8 S CB 0.610 63.755 63.200 -0.092 0.000 1.007 8 S HN 0.407 nan 8.310 nan 0.000 0.474 9 F N 3.882 123.815 119.950 -0.029 0.000 2.750 9 F HA 0.327 4.851 4.527 -0.006 0.000 0.297 9 F C 0.412 176.202 175.800 -0.017 0.000 1.138 9 F CA -0.980 57.005 58.000 -0.025 0.000 1.346 9 F CB -0.296 38.691 39.000 -0.021 0.000 0.965 9 F HN 0.279 nan 8.300 nan 0.000 0.514 10 V N 1.957 121.957 119.914 0.144 0.000 2.763 10 V HA -0.013 4.104 4.120 -0.006 0.000 0.306 10 V C 0.884 177.021 176.094 0.071 0.000 1.059 10 V CA -0.045 62.306 62.300 0.085 0.000 1.138 10 V CB 0.071 31.922 31.823 0.047 0.000 0.940 10 V HN 0.572 nan 8.190 nan 0.000 0.489 11 N N 2.289 121.020 118.700 0.052 0.000 2.747 11 N HA -0.165 4.572 4.740 -0.006 0.000 0.249 11 N C -0.307 175.215 175.510 0.021 0.000 1.107 11 N CA 1.033 54.102 53.050 0.032 0.000 0.707 11 N CB -0.689 37.810 38.487 0.020 0.000 1.054 11 N HN 0.807 nan 8.380 nan 0.000 0.555 12 K N -0.323 120.092 120.400 0.025 0.000 2.477 12 K HA 0.542 4.858 4.320 -0.006 0.000 0.255 12 K C -0.602 175.982 176.600 -0.027 0.000 0.952 12 K CA -0.510 55.763 56.287 -0.024 0.000 0.826 12 K CB 1.991 34.445 32.500 -0.076 0.000 1.331 12 K HN -0.145 nan 8.250 nan 0.000 0.437 13 T N 2.113 116.640 114.554 -0.045 0.000 2.824 13 T HA 0.491 4.838 4.350 -0.006 0.000 0.282 13 T C -0.730 173.936 174.700 -0.056 0.000 0.993 13 T CA -0.665 61.420 62.100 -0.025 0.000 0.967 13 T CB 0.669 69.540 68.868 0.004 0.000 0.960 13 T HN 0.247 nan 8.240 nan 0.000 0.441 14 I N 3.693 124.230 120.570 -0.055 0.000 2.474 14 I HA 0.481 4.648 4.170 -0.006 0.000 0.294 14 I C -0.013 176.086 176.117 -0.030 0.000 1.005 14 I CA -1.059 60.200 61.300 -0.069 0.000 1.113 14 I CB 1.738 39.678 38.000 -0.101 0.000 1.289 14 I HN 0.599 nan 8.210 nan 0.000 0.436 15 I N 5.742 126.285 120.570 -0.047 0.000 2.353 15 I HA 0.364 4.531 4.170 -0.006 0.000 0.293 15 I C -0.371 175.726 176.117 -0.035 0.000 0.992 15 I CA -0.719 60.552 61.300 -0.048 0.000 1.268 15 I CB 1.643 39.576 38.000 -0.112 0.000 1.387 15 I HN 0.138 nan 8.210 nan 0.000 0.478 16 V N 4.544 124.465 119.914 0.011 0.000 2.409 16 V HA 0.239 4.355 4.120 -0.006 0.000 0.290 16 V C 0.252 176.379 176.094 0.055 0.000 1.017 16 V CA -0.718 61.602 62.300 0.032 0.000 0.841 16 V CB 1.585 33.462 31.823 0.090 0.000 1.003 16 V HN 0.853 nan 8.190 nan 0.000 0.426 17 T N 0.711 115.281 114.554 0.027 0.000 2.869 17 T HA 0.525 4.872 4.350 -0.006 0.000 0.295 17 T C 1.110 175.860 174.700 0.084 0.000 0.987 17 T CA 0.426 62.550 62.100 0.040 0.000 1.109 17 T CB 1.292 70.156 68.868 -0.007 0.000 0.932 17 T HN 1.915 nan 8.240 nan 0.000 0.518 18 G N 1.823 110.689 108.800 0.109 0.000 2.249 18 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.273 18 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.273 18 G C 0.766 175.751 174.900 0.142 0.000 1.036 18 G CA -0.009 45.168 45.100 0.128 0.000 0.824 18 G HN 1.465 nan 8.290 nan 0.000 0.504 19 G N 0.047 108.936 108.800 0.148 0.000 3.181 19 G HA2 0.201 4.157 3.960 -0.006 0.000 0.219 19 G HA3 0.201 4.157 3.960 -0.006 0.000 0.219 19 G C 1.220 176.190 174.900 0.117 0.000 1.182 19 G CA 0.802 45.990 45.100 0.146 0.000 0.791 19 G HN 0.761 nan 8.290 nan 0.000 0.537 20 N N 0.574 119.335 118.700 0.102 0.000 2.325 20 N HA 0.047 4.783 4.740 -0.006 0.000 0.182 20 N C 0.779 176.314 175.510 0.042 0.000 1.088 20 N CA -0.160 52.921 53.050 0.050 0.000 0.879 20 N CB 0.465 38.948 38.487 -0.007 0.000 0.983 20 N HN 0.570 nan 8.380 nan 0.000 0.471 21 R N -2.300 118.236 120.500 0.060 0.000 2.741 21 R HA 0.506 4.843 4.340 -0.006 0.000 0.274 21 R C 0.217 176.547 176.300 0.051 0.000 1.029 21 R CA -0.297 55.833 56.100 0.050 0.000 0.880 21 R CB 0.241 30.570 30.300 0.049 0.000 1.264 21 R HN -0.070 nan 8.270 nan 0.000 0.465 22 G N 0.937 109.760 108.800 0.039 0.000 2.574 22 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.282 22 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.282 22 G C 0.804 175.694 174.900 -0.016 0.000 1.257 22 G CA 0.398 45.514 45.100 0.027 0.000 0.956 22 G HN 0.658 nan 8.290 nan 0.000 0.560 23 I N 1.674 122.220 120.570 -0.040 0.000 2.264 23 I HA -0.099 4.067 4.170 -0.006 0.000 0.248 23 I C 3.083 179.076 176.117 -0.208 0.000 1.111 23 I CA 1.798 62.987 61.300 -0.185 0.000 1.382 23 I CB -0.874 37.029 38.000 -0.162 0.000 1.060 23 I HN 0.663 nan 8.210 nan 0.000 0.418 24 G N 1.416 110.241 108.800 0.042 0.000 2.440 24 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.218 24 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.218 24 G C 1.655 176.635 174.900 0.134 0.000 1.154 24 G CA 0.694 45.910 45.100 0.194 0.000 0.767 24 G HN 0.283 nan 8.290 nan 0.000 0.552 25 L N 1.305 122.565 121.223 0.061 0.000 2.131 25 L HA 0.193 4.529 4.340 -0.006 0.000 0.210 25 L C 2.991 179.878 176.870 0.028 0.000 1.092 25 L CA 1.931 56.805 54.840 0.057 0.000 0.759 25 L CB -0.633 41.453 42.059 0.045 0.000 0.903 25 L HN 0.234 nan 8.230 nan 0.000 0.435 26 A N -0.946 121.835 122.820 -0.065 0.000 1.898 26 A HA -0.177 4.140 4.320 -0.006 0.000 0.216 26 A C 2.185 179.730 177.584 -0.065 0.000 1.181 26 A CA 1.758 53.726 52.037 -0.114 0.000 0.620 26 A CB -1.043 17.812 19.000 -0.242 0.000 0.819 26 A HN 0.483 nan 8.150 nan 0.000 0.442 27 F N 0.292 120.260 119.950 0.030 0.000 2.102 27 F HA -0.185 4.339 4.527 -0.005 0.000 0.298 27 F C 2.859 178.666 175.800 0.012 0.000 1.105 27 F CA 1.466 59.481 58.000 0.025 0.000 1.239 27 F CB -0.720 38.298 39.000 0.031 0.000 0.991 27 F HN 0.138 nan 8.300 nan 0.000 0.474 28 T N 0.036 114.718 114.554 0.213 0.000 2.635 28 T HA -0.240 4.107 4.350 -0.006 0.000 0.267 28 T C 1.931 176.652 174.700 0.036 0.000 1.040 28 T CA 1.642 63.814 62.100 0.120 0.000 1.156 28 T CB -0.346 68.592 68.868 0.116 0.000 0.863 28 T HN 0.202 nan 8.240 nan 0.000 0.430 29 R N 0.756 121.264 120.500 0.013 0.000 2.096 29 R HA 0.050 4.387 4.340 -0.006 0.000 0.235 29 R C 2.789 178.894 176.300 -0.325 0.000 1.127 29 R CA 1.196 57.218 56.100 -0.132 0.000 0.968 29 R CB -0.426 29.899 30.300 0.042 0.000 0.861 29 R HN 0.367 nan 8.270 nan 0.000 0.440 30 A N 1.000 123.756 122.820 -0.107 0.000 1.873 30 A HA -0.131 4.185 4.320 -0.006 0.000 0.215 30 A C 2.379 179.925 177.584 -0.063 0.000 1.186 30 A CA 1.741 53.732 52.037 -0.076 0.000 0.616 30 A CB -0.702 18.332 19.000 0.057 0.000 0.823 30 A HN 0.244 nan 8.150 nan 0.000 0.442 31 V N -2.381 117.555 119.914 0.037 0.000 2.515 31 V HA 0.000 4.117 4.120 -0.006 0.000 0.250 31 V C 2.519 178.637 176.094 0.040 0.000 1.058 31 V CA 1.679 64.063 62.300 0.140 0.000 1.064 31 V CB -1.483 30.448 31.823 0.180 0.000 0.675 31 V HN 0.499 nan 8.190 nan 0.000 0.461 32 A N 1.022 123.774 122.820 -0.113 0.000 1.902 32 A HA 0.045 4.361 4.320 -0.006 0.000 0.217 32 A C 2.496 179.902 177.584 -0.296 0.000 1.181 32 A CA 2.391 54.325 52.037 -0.172 0.000 0.623 32 A CB -1.141 17.730 19.000 -0.215 0.000 0.818 32 A HN 0.981 nan 8.150 nan 0.000 0.443 33 A N -0.408 122.036 122.820 -0.627 0.000 2.019 33 A HA 0.219 4.535 4.320 -0.006 0.000 0.219 33 A C 2.284 179.791 177.584 -0.127 0.000 1.164 33 A CA 1.765 53.545 52.037 -0.429 0.000 0.644 33 A CB -0.715 18.016 19.000 -0.449 0.000 0.805 33 A HN 1.073 nan 8.150 nan 0.000 0.449 34 A N -2.100 120.653 122.820 -0.111 0.000 2.206 34 A HA 0.401 4.718 4.320 -0.006 0.000 0.211 34 A C 1.773 179.345 177.584 -0.020 0.000 1.158 34 A CA 1.352 53.325 52.037 -0.107 0.000 0.761 34 A CB -0.632 18.239 19.000 -0.215 0.000 0.801 34 A HN 1.780 nan 8.150 nan 0.000 0.473 35 G N -2.531 106.293 108.800 0.041 0.000 2.192 35 G HA2 0.173 4.129 3.960 -0.006 0.000 0.193 35 G HA3 0.173 4.129 3.960 -0.006 0.000 0.193 35 G C 0.379 175.354 174.900 0.125 0.000 0.999 35 G CA 0.085 45.235 45.100 0.084 0.000 0.659 35 G HN 1.454 nan 8.290 nan 0.000 0.503 36 A N 0.300 123.220 122.820 0.166 0.000 2.371 36 A HA 0.642 4.959 4.320 -0.006 0.000 0.257 36 A C 0.500 178.131 177.584 0.078 0.000 1.089 36 A CA -0.239 51.874 52.037 0.127 0.000 0.794 36 A CB 0.303 19.369 19.000 0.110 0.000 1.029 36 A HN 0.338 nan 8.150 nan 0.000 0.488 37 N N -0.058 118.677 118.700 0.059 0.000 2.503 37 N HA 0.417 5.154 4.740 -0.006 0.000 0.267 37 N C -0.844 174.700 175.510 0.056 0.000 1.214 37 N CA -0.001 53.086 53.050 0.062 0.000 0.959 37 N CB 1.401 39.921 38.487 0.055 0.000 1.142 37 N HN 0.319 nan 8.380 nan 0.000 0.455 38 V N 0.288 120.247 119.914 0.075 0.000 2.577 38 V HA 0.547 4.663 4.120 -0.006 0.000 0.303 38 V C -0.263 175.902 176.094 0.119 0.000 1.042 38 V CA -1.119 61.229 62.300 0.080 0.000 0.872 38 V CB 1.525 33.398 31.823 0.082 0.000 0.998 38 V HN 0.761 nan 8.190 nan 0.000 0.423 39 A N 4.465 127.359 122.820 0.124 0.000 2.253 39 A HA 0.747 5.064 4.320 -0.006 0.000 0.316 39 A C -0.485 177.219 177.584 0.199 0.000 1.327 39 A CA -0.426 51.745 52.037 0.223 0.000 0.917 39 A CB 0.758 19.825 19.000 0.110 0.000 1.162 39 A HN 0.714 nan 8.150 nan 0.000 0.535 40 V N 5.127 125.198 119.914 0.262 0.000 2.364 40 V HA 0.260 4.377 4.120 -0.006 0.000 0.272 40 V C 0.093 176.377 176.094 0.317 0.000 1.036 40 V CA -0.046 62.390 62.300 0.227 0.000 0.880 40 V CB 0.863 32.791 31.823 0.175 0.000 0.991 40 V HN 0.764 nan 8.190 nan 0.000 0.460 41 I N 6.607 127.315 120.570 0.228 0.000 2.353 41 I HA 0.508 4.675 4.170 -0.006 0.000 0.293 41 I C -0.368 175.890 176.117 0.235 0.000 0.992 41 I CA -0.406 61.011 61.300 0.195 0.000 1.268 41 I CB 1.128 39.160 38.000 0.053 0.000 1.387 41 I HN 0.761 nan 8.210 nan 0.000 0.478 42 Y N 4.369 124.713 120.300 0.072 0.000 2.669 42 Y HA 0.600 5.146 4.550 -0.006 0.000 0.335 42 Y C 0.343 176.271 175.900 0.047 0.000 1.116 42 Y CA -1.117 57.016 58.100 0.055 0.000 1.081 42 Y CB 1.183 39.675 38.460 0.055 0.000 1.297 42 Y HN 0.393 nan 8.280 nan 0.000 0.484 43 R N 0.105 120.650 120.500 0.076 0.000 2.102 43 R HA 0.164 4.501 4.340 -0.006 0.000 0.208 43 R C 0.306 176.633 176.300 0.045 0.000 1.131 43 R CA 1.341 57.428 56.100 -0.021 0.000 1.054 43 R CB 0.125 30.448 30.300 0.038 0.000 0.954 43 R HN 0.923 nan 8.270 nan 0.000 0.465 44 S N -1.425 114.417 115.700 0.237 0.000 2.874 44 S HA 0.354 4.821 4.470 -0.006 0.000 0.257 44 S C -0.119 174.625 174.600 0.239 0.000 0.975 44 S CA -0.186 58.152 58.200 0.230 0.000 1.326 44 S CB 0.612 63.890 63.200 0.130 0.000 1.215 44 S HN 0.356 nan 8.310 nan 0.000 0.679 45 A N 1.705 124.678 122.820 0.254 0.000 2.540 45 A HA 0.702 5.019 4.320 -0.006 0.000 0.239 45 A C 1.550 179.154 177.584 0.033 0.000 1.061 45 A CA 0.339 52.434 52.037 0.097 0.000 0.758 45 A CB -0.148 18.869 19.000 0.029 0.000 0.991 45 A HN 1.100 nan 8.150 nan 0.000 0.502 46 A N 1.936 124.768 122.820 0.021 0.000 2.015 46 A HA -0.041 4.276 4.320 -0.006 0.000 0.219 46 A C 1.239 178.794 177.584 -0.048 0.000 1.163 46 A CA 1.660 53.700 52.037 0.005 0.000 0.646 46 A CB -0.242 18.767 19.000 0.015 0.000 0.806 46 A HN 0.875 nan 8.150 nan 0.000 0.448 47 D N -1.232 119.122 120.400 -0.076 0.000 2.424 47 D HA 0.420 5.057 4.640 -0.006 0.000 0.220 47 D C 1.206 177.404 176.300 -0.169 0.000 1.150 47 D CA 0.546 54.490 54.000 -0.094 0.000 0.831 47 D CB -0.275 40.494 40.800 -0.051 0.000 0.981 47 D HN 0.221 nan 8.370 nan 0.000 0.500 48 A N 0.582 123.206 122.820 -0.327 0.000 1.908 48 A HA -0.124 4.193 4.320 -0.006 0.000 0.218 48 A C 2.215 179.569 177.584 -0.383 0.000 1.181 48 A CA 1.559 53.285 52.037 -0.517 0.000 0.627 48 A CB -0.716 17.471 19.000 -1.356 0.000 0.818 48 A HN 0.191 nan 8.150 nan 0.000 0.445 49 V N 0.102 119.823 119.914 -0.321 0.000 2.358 49 V HA -0.262 3.855 4.120 -0.006 0.000 0.246 49 V C 2.378 178.413 176.094 -0.099 0.000 1.047 49 V CA 2.273 64.474 62.300 -0.165 0.000 1.035 49 V CB -0.938 30.825 31.823 -0.100 0.000 0.658 49 V HN 0.679 nan 8.190 nan 0.000 0.452 50 E N 0.137 120.285 120.200 -0.088 0.000 2.051 50 E HA -0.171 4.176 4.350 -0.006 0.000 0.192 50 E C 2.250 178.825 176.600 -0.041 0.000 0.991 50 E CA 1.482 57.850 56.400 -0.052 0.000 0.799 50 E CB -0.359 29.315 29.700 -0.044 0.000 0.748 50 E HN 0.427 nan 8.360 nan 0.000 0.449 51 V N 1.406 121.289 119.914 -0.052 0.000 2.287 51 V HA -0.290 3.827 4.120 -0.006 0.000 0.248 51 V C 2.334 178.426 176.094 -0.003 0.000 1.053 51 V CA 2.306 64.591 62.300 -0.025 0.000 1.027 51 V CB -0.824 30.979 31.823 -0.032 0.000 0.646 51 V HN 0.354 nan 8.190 nan 0.000 0.447 52 T N -0.469 114.073 114.554 -0.020 0.000 2.746 52 T HA -0.186 4.161 4.350 -0.006 0.000 0.267 52 T C 1.793 176.507 174.700 0.023 0.000 1.039 52 T CA 1.636 63.743 62.100 0.012 0.000 1.142 52 T CB -0.251 68.615 68.868 -0.003 0.000 0.866 52 T HN 0.622 nan 8.240 nan 0.000 0.444 53 E N 1.044 121.244 120.200 -0.001 0.000 2.077 53 E HA -0.122 4.225 4.350 -0.006 0.000 0.193 53 E C 2.308 178.917 176.600 0.015 0.000 0.989 53 E CA 0.941 57.344 56.400 0.004 0.000 0.800 53 E CB -0.101 29.592 29.700 -0.012 0.000 0.746 53 E HN 0.443 nan 8.360 nan 0.000 0.452 54 K N 0.531 120.937 120.400 0.010 0.000 2.097 54 K HA -0.105 4.211 4.320 -0.006 0.000 0.206 54 K C 2.178 178.794 176.600 0.027 0.000 1.049 54 K CA 0.940 57.230 56.287 0.005 0.000 0.933 54 K CB -0.017 32.481 32.500 -0.003 0.000 0.717 54 K HN -0.027 nan 8.250 nan 0.000 0.442 55 V N 0.779 120.742 119.914 0.083 0.000 2.295 55 V HA -0.200 3.916 4.120 -0.006 0.000 0.246 55 V C 2.371 178.597 176.094 0.219 0.000 1.049 55 V CA 2.230 64.648 62.300 0.197 0.000 1.024 55 V CB -0.994 30.957 31.823 0.213 0.000 0.648 55 V HN 0.497 nan 8.190 nan 0.000 0.447 56 G N -0.163 108.718 108.800 0.135 0.000 2.440 56 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.218 56 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.218 56 G C 1.668 176.617 174.900 0.083 0.000 1.154 56 G CA 0.953 46.124 45.100 0.118 0.000 0.767 56 G HN 0.497 nan 8.290 nan 0.000 0.552 57 K N 0.123 120.543 120.400 0.033 0.000 2.025 57 K HA -0.025 4.292 4.320 -0.006 0.000 0.207 57 K C 2.358 178.921 176.600 -0.061 0.000 1.049 57 K CA 1.143 57.425 56.287 -0.008 0.000 0.933 57 K CB -0.176 32.312 32.500 -0.021 0.000 0.714 57 K HN 0.437 nan 8.250 nan 0.000 0.438 58 E N 0.303 120.421 120.200 -0.137 0.000 2.085 58 E HA -0.177 4.170 4.350 -0.006 0.000 0.194 58 E C 1.020 177.320 176.600 -0.500 0.000 0.994 58 E CA 1.287 57.457 56.400 -0.383 0.000 0.801 58 E CB 0.047 29.383 29.700 -0.606 0.000 0.743 58 E HN 0.285 nan 8.360 nan 0.000 0.453 59 F N -0.797 119.166 119.950 0.022 0.000 2.678 59 F HA 0.337 4.861 4.527 -0.006 0.000 0.305 59 F C 1.163 176.979 175.800 0.026 0.000 1.090 59 F CA 0.197 58.212 58.000 0.026 0.000 1.272 59 F CB 1.222 40.244 39.000 0.036 0.000 1.060 59 F HN 0.120 nan 8.300 nan 0.000 0.576 60 G N 1.957 110.835 108.800 0.130 0.000 2.295 60 G HA2 -0.150 3.806 3.960 -0.006 0.000 0.287 60 G HA3 -0.150 3.806 3.960 -0.006 0.000 0.287 60 G C -0.189 174.774 174.900 0.106 0.000 1.055 60 G CA 0.333 45.489 45.100 0.093 0.000 0.922 60 G HN 0.517 nan 8.290 nan 0.000 0.503 61 V N -4.525 115.464 119.914 0.124 0.000 3.126 61 V HA 0.874 4.990 4.120 -0.006 0.000 0.314 61 V C 0.152 176.298 176.094 0.087 0.000 1.138 61 V CA -2.042 60.321 62.300 0.105 0.000 1.034 61 V CB 1.717 33.611 31.823 0.119 0.000 1.075 61 V HN 0.249 nan 8.190 nan 0.000 0.442 62 K N 2.010 122.454 120.400 0.073 0.000 2.297 62 K HA 0.615 4.931 4.320 -0.006 0.000 0.286 62 K C -0.064 176.581 176.600 0.074 0.000 1.053 62 K CA 0.114 56.440 56.287 0.065 0.000 0.940 62 K CB 1.178 33.712 32.500 0.056 0.000 1.019 62 K HN 1.077 nan 8.250 nan 0.000 0.475 63 T N 0.005 114.600 114.554 0.068 0.000 2.906 63 T HA 0.567 4.913 4.350 -0.006 0.000 0.295 63 T C -0.970 173.758 174.700 0.047 0.000 1.061 63 T CA -1.057 61.088 62.100 0.075 0.000 1.000 63 T CB 1.881 70.796 68.868 0.079 0.000 1.103 63 T HN 0.517 nan 8.240 nan 0.000 0.486 64 K N 0.550 120.984 120.400 0.056 0.000 2.542 64 K HA 0.688 5.004 4.320 -0.006 0.000 0.259 64 K C -1.508 175.034 176.600 -0.097 0.000 0.932 64 K CA -0.837 55.406 56.287 -0.074 0.000 0.820 64 K CB 2.216 34.632 32.500 -0.141 0.000 1.345 64 K HN 1.003 nan 8.250 nan 0.000 0.432 65 A N 2.880 125.584 122.820 -0.194 0.000 2.312 65 A HA 0.649 4.966 4.320 -0.006 0.000 0.326 65 A C -1.677 175.805 177.584 -0.170 0.000 1.172 65 A CA -0.398 51.636 52.037 -0.006 0.000 0.821 65 A CB 0.305 19.337 19.000 0.053 0.000 1.166 65 A HN 0.598 nan 8.150 nan 0.000 0.493 66 Y N 0.500 120.938 120.300 0.229 0.000 2.329 66 Y HA 0.377 4.924 4.550 -0.006 0.000 0.328 66 Y C 0.261 176.035 175.900 -0.210 0.000 0.992 66 Y CA -0.421 57.711 58.100 0.053 0.000 1.151 66 Y CB 1.876 40.334 38.460 -0.003 0.000 1.150 66 Y HN 0.776 nan 8.280 nan 0.000 0.450 67 Q N 3.291 122.911 119.800 -0.300 0.000 2.296 67 Q HA 0.454 4.791 4.340 -0.006 0.000 0.263 67 Q C -1.142 174.672 176.000 -0.310 0.000 1.026 67 Q CA -0.007 55.342 55.803 -0.756 0.000 0.912 67 Q CB 0.512 28.940 28.738 -0.518 0.000 1.198 67 Q HN 0.810 nan 8.270 nan 0.000 0.407 68 C N 5.289 124.417 119.300 -0.287 0.000 2.887 68 C HA 0.218 4.674 4.460 -0.006 0.000 0.379 68 C C -1.064 173.860 174.990 -0.110 0.000 1.064 68 C CA -0.957 57.979 59.018 -0.137 0.000 1.282 68 C CB 0.870 28.556 27.740 -0.091 0.000 1.749 68 C HN 0.934 nan 8.230 nan 0.000 0.489 69 D N 3.519 123.873 120.400 -0.077 0.000 2.363 69 D HA 0.077 4.713 4.640 -0.006 0.000 0.263 69 D C 1.513 177.796 176.300 -0.028 0.000 1.258 69 D CA 0.379 54.352 54.000 -0.044 0.000 0.907 69 D CB 1.397 42.185 40.800 -0.020 0.000 1.107 69 D HN 0.742 nan 8.370 nan 0.000 0.495 70 V N 2.262 122.155 119.914 -0.034 0.000 2.867 70 V HA -0.169 3.947 4.120 -0.006 0.000 0.260 70 V C 1.764 177.864 176.094 0.011 0.000 1.099 70 V CA 1.730 64.005 62.300 -0.042 0.000 1.122 70 V CB -1.038 30.749 31.823 -0.061 0.000 0.708 70 V HN 0.537 nan 8.190 nan 0.000 0.490 71 S N -0.318 115.426 115.700 0.074 0.000 2.603 71 S HA 0.055 4.522 4.470 -0.006 0.000 0.220 71 S C 0.912 175.682 174.600 0.283 0.000 0.967 71 S CA 0.191 58.531 58.200 0.233 0.000 0.920 71 S CB -0.733 62.555 63.200 0.148 0.000 0.773 71 S HN 0.692 nan 8.310 nan 0.000 0.529 72 N N 1.414 120.205 118.700 0.152 0.000 2.437 72 N HA 0.230 4.967 4.740 -0.006 0.000 0.259 72 N C 0.480 176.065 175.510 0.126 0.000 0.983 72 N CA 0.072 53.198 53.050 0.127 0.000 0.937 72 N CB 1.554 40.072 38.487 0.051 0.000 1.122 72 N HN 0.088 nan 8.380 nan 0.000 0.499 73 T N 2.469 117.137 114.554 0.189 0.000 2.607 73 T HA -0.148 4.199 4.350 -0.006 0.000 0.267 73 T C 0.691 175.416 174.700 0.043 0.000 1.049 73 T CA 1.444 63.632 62.100 0.147 0.000 1.162 73 T CB -0.079 68.906 68.868 0.194 0.000 0.863 73 T HN 0.533 nan 8.240 nan 0.000 0.424 74 D N 0.619 121.040 120.400 0.036 0.000 2.144 74 D HA 0.040 4.677 4.640 -0.006 0.000 0.200 74 D C 2.067 178.358 176.300 -0.016 0.000 0.978 74 D CA 0.563 54.566 54.000 0.004 0.000 0.833 74 D CB -0.359 40.445 40.800 0.008 0.000 0.961 74 D HN 0.386 nan 8.370 nan 0.000 0.470 75 I N 0.158 120.721 120.570 -0.011 0.000 2.315 75 I HA -0.195 3.971 4.170 -0.006 0.000 0.248 75 I C 2.282 178.366 176.117 -0.056 0.000 1.117 75 I CA 0.498 61.781 61.300 -0.028 0.000 1.404 75 I CB -0.097 37.890 38.000 -0.022 0.000 1.071 75 I HN -0.105 nan 8.210 nan 0.000 0.419 76 V N 0.508 120.384 119.914 -0.064 0.000 2.358 76 V HA -0.260 3.857 4.120 -0.006 0.000 0.246 76 V C 2.522 178.535 176.094 -0.135 0.000 1.047 76 V CA 2.357 64.591 62.300 -0.111 0.000 1.035 76 V CB -0.815 30.932 31.823 -0.127 0.000 0.658 76 V HN 0.450 nan 8.190 nan 0.000 0.452 77 T N -0.193 114.296 114.554 -0.110 0.000 2.684 77 T HA -0.234 4.113 4.350 -0.006 0.000 0.267 77 T C 1.930 176.561 174.700 -0.115 0.000 1.036 77 T CA 1.698 63.727 62.100 -0.120 0.000 1.148 77 T CB -0.225 68.593 68.868 -0.084 0.000 0.863 77 T HN 0.483 nan 8.240 nan 0.000 0.436 78 K N 0.399 120.748 120.400 -0.085 0.000 2.097 78 K HA -0.058 4.259 4.320 -0.006 0.000 0.206 78 K C 2.586 179.130 176.600 -0.093 0.000 1.049 78 K CA 1.427 57.671 56.287 -0.071 0.000 0.933 78 K CB -0.324 32.151 32.500 -0.041 0.000 0.717 78 K HN 0.245 nan 8.250 nan 0.000 0.442 79 T N 1.772 116.255 114.554 -0.118 0.000 2.777 79 T HA -0.072 4.275 4.350 -0.006 0.000 0.266 79 T C 1.810 176.337 174.700 -0.289 0.000 1.040 79 T CA 0.851 62.842 62.100 -0.181 0.000 1.141 79 T CB -0.056 68.708 68.868 -0.174 0.000 0.868 79 T HN 0.031 nan 8.240 nan 0.000 0.444 80 I N 1.831 122.248 120.570 -0.256 0.000 2.226 80 I HA -0.146 4.021 4.170 -0.006 0.000 0.245 80 I C 2.482 178.458 176.117 -0.235 0.000 1.100 80 I CA 1.383 62.513 61.300 -0.283 0.000 1.374 80 I CB -1.340 36.487 38.000 -0.288 0.000 1.057 80 I HN 0.396 nan 8.210 nan 0.000 0.413 81 Q N -0.182 119.512 119.800 -0.177 0.000 2.084 81 Q HA -0.272 4.064 4.340 -0.006 0.000 0.202 81 Q C 2.225 178.163 176.000 -0.103 0.000 0.978 81 Q CA 1.547 57.274 55.803 -0.127 0.000 0.844 81 Q CB -0.216 28.465 28.738 -0.094 0.000 0.898 81 Q HN 0.405 nan 8.270 nan 0.000 0.426 82 Q N 0.990 120.727 119.800 -0.105 0.000 2.119 82 Q HA -0.096 4.241 4.340 -0.006 0.000 0.201 82 Q C 1.757 177.718 176.000 -0.065 0.000 0.972 82 Q CA 1.331 57.109 55.803 -0.041 0.000 0.847 82 Q CB -0.105 28.653 28.738 0.033 0.000 0.903 82 Q HN 0.411 nan 8.270 nan 0.000 0.433 83 I N 0.307 120.722 120.570 -0.258 0.000 2.226 83 I HA -0.250 3.917 4.170 -0.006 0.000 0.245 83 I C 1.891 177.948 176.117 -0.100 0.000 1.100 83 I CA 1.589 62.731 61.300 -0.264 0.000 1.374 83 I CB -0.312 37.421 38.000 -0.445 0.000 1.057 83 I HN 0.307 nan 8.210 nan 0.000 0.413 84 D N 0.928 121.261 120.400 -0.112 0.000 2.144 84 D HA -0.177 4.459 4.640 -0.006 0.000 0.199 84 D C 2.131 178.415 176.300 -0.026 0.000 0.984 84 D CA 1.481 55.442 54.000 -0.064 0.000 0.834 84 D CB 0.108 40.860 40.800 -0.080 0.000 0.955 84 D HN 0.306 nan 8.370 nan 0.000 0.465 85 A N 0.007 122.815 122.820 -0.020 0.000 1.968 85 A HA -0.099 4.218 4.320 -0.006 0.000 0.217 85 A C 1.814 179.414 177.584 0.026 0.000 1.169 85 A CA 1.565 53.604 52.037 0.003 0.000 0.638 85 A CB -0.257 18.746 19.000 0.004 0.000 0.812 85 A HN 0.198 nan 8.150 nan 0.000 0.446 86 D N -0.684 119.747 120.400 0.052 0.000 2.216 86 D HA 0.091 4.728 4.640 -0.006 0.000 0.208 86 D C 1.267 177.609 176.300 0.069 0.000 0.960 86 D CA 0.955 55.003 54.000 0.081 0.000 0.861 86 D CB 0.129 41.029 40.800 0.166 0.000 0.985 86 D HN 0.432 nan 8.370 nan 0.000 0.493 87 L N -0.271 120.987 121.223 0.058 0.000 3.259 87 L HA 0.322 4.659 4.340 -0.006 0.000 0.292 87 L C 1.132 178.017 176.870 0.026 0.000 1.219 87 L CA -0.403 54.466 54.840 0.049 0.000 1.035 87 L CB 1.230 43.331 42.059 0.070 0.000 1.424 87 L HN -0.159 nan 8.230 nan 0.000 0.603 88 G N 1.718 110.526 108.800 0.014 0.000 2.690 88 G HA2 0.301 4.258 3.960 -0.006 0.000 0.239 88 G HA3 0.301 4.258 3.960 -0.006 0.000 0.239 88 G C -2.137 172.771 174.900 0.014 0.000 1.233 88 G CA -0.351 44.755 45.100 0.011 0.000 0.847 88 G HN -0.069 nan 8.290 nan 0.000 0.588 89 P HA 0.297 nan 4.420 nan 0.000 0.277 89 P C -0.288 177.047 177.300 0.057 0.000 1.240 89 P CA -0.402 62.721 63.100 0.038 0.000 0.798 89 P CB 1.276 32.993 31.700 0.028 0.000 0.979 90 I N 1.399 122.043 120.570 0.123 0.000 2.416 90 I HA 0.005 4.171 4.170 -0.006 0.000 0.288 90 I C 1.303 177.588 176.117 0.280 0.000 1.051 90 I CA 0.217 61.613 61.300 0.160 0.000 1.375 90 I CB 0.545 38.606 38.000 0.103 0.000 1.407 90 I HN 0.311 nan 8.210 nan 0.000 0.516 91 S N 3.617 119.379 115.700 0.103 0.000 2.483 91 S HA 0.297 4.764 4.470 -0.006 0.000 0.221 91 S C 0.647 175.238 174.600 -0.015 0.000 1.030 91 S CA 0.070 58.245 58.200 -0.041 0.000 0.925 91 S CB 0.674 63.777 63.200 -0.162 0.000 0.795 91 S HN 0.870 nan 8.310 nan 0.000 0.511 92 G N 0.700 109.565 108.800 0.108 0.000 2.623 92 G HA2 0.587 4.544 3.960 -0.006 0.000 0.290 92 G HA3 0.587 4.544 3.960 -0.006 0.000 0.290 92 G C -2.397 172.553 174.900 0.083 0.000 1.437 92 G CA -0.646 44.519 45.100 0.108 0.000 0.798 92 G HN 0.178 nan 8.290 nan 0.000 0.488 93 L N 0.087 121.343 121.223 0.056 0.000 2.436 93 L HA 0.790 5.126 4.340 -0.006 0.000 0.268 93 L C -1.271 175.550 176.870 -0.082 0.000 0.974 93 L CA -0.762 54.051 54.840 -0.045 0.000 0.826 93 L CB 1.848 43.849 42.059 -0.096 0.000 1.291 93 L HN 0.486 nan 8.230 nan 0.000 0.406 94 I N 5.245 125.743 120.570 -0.121 0.000 2.405 94 I HA 0.500 4.667 4.170 -0.006 0.000 0.280 94 I C 0.133 176.174 176.117 -0.126 0.000 1.027 94 I CA -0.645 60.542 61.300 -0.188 0.000 1.161 94 I CB 1.774 39.579 38.000 -0.325 0.000 1.300 94 I HN 0.830 nan 8.210 nan 0.000 0.463 95 A N 5.598 128.353 122.820 -0.108 0.000 2.807 95 A HA 0.177 4.494 4.320 -0.006 0.000 0.307 95 A C 0.884 178.440 177.584 -0.047 0.000 1.532 95 A CA -0.269 51.723 52.037 -0.076 0.000 1.215 95 A CB -0.329 18.622 19.000 -0.081 0.000 1.127 95 A HN 0.833 nan 8.150 nan 0.000 0.543 96 N N 2.411 121.108 118.700 -0.005 0.000 2.407 96 N HA 0.042 4.779 4.740 -0.006 0.000 0.182 96 N C 0.780 176.335 175.510 0.076 0.000 1.079 96 N CA 0.659 53.750 53.050 0.068 0.000 0.882 96 N CB 0.171 38.760 38.487 0.169 0.000 1.106 96 N HN 0.589 nan 8.380 nan 0.000 0.461 97 A N 0.616 123.466 122.820 0.049 0.000 2.565 97 A HA 0.460 4.777 4.320 -0.006 0.000 0.237 97 A C 0.523 178.125 177.584 0.031 0.000 1.053 97 A CA 0.802 52.866 52.037 0.044 0.000 0.755 97 A CB -0.284 18.727 19.000 0.019 0.000 0.980 97 A HN 0.431 nan 8.150 nan 0.000 0.506 98 G N -0.186 108.644 108.800 0.051 0.000 2.673 98 G HA2 0.701 4.658 3.960 -0.006 0.000 0.292 98 G HA3 0.701 4.658 3.960 -0.006 0.000 0.292 98 G C -0.866 174.088 174.900 0.090 0.000 1.450 98 G CA 0.166 45.303 45.100 0.061 0.000 0.837 98 G HN 2.073 nan 8.290 nan 0.000 0.505 99 V N -2.419 117.561 119.914 0.110 0.000 3.182 99 V HA 0.985 5.102 4.120 -0.006 0.000 0.308 99 V C -0.334 175.927 176.094 0.278 0.000 1.240 99 V CA -0.549 61.843 62.300 0.153 0.000 1.063 99 V CB 1.353 33.200 31.823 0.040 0.000 1.076 99 V HN 1.476 nan 8.190 nan 0.000 0.446 100 S N -0.345 115.518 115.700 0.271 0.000 2.618 100 S HA 0.887 5.354 4.470 -0.006 0.000 0.277 100 S C -1.664 173.099 174.600 0.272 0.000 1.138 100 S CA -0.372 57.981 58.200 0.255 0.000 0.844 100 S CB 2.062 65.202 63.200 -0.100 0.000 1.127 100 S HN 1.348 nan 8.310 nan 0.000 0.474 101 V N 2.571 122.627 119.914 0.237 0.000 2.525 101 V HA 0.506 4.622 4.120 -0.006 0.000 0.299 101 V C -0.908 175.234 176.094 0.080 0.000 1.034 101 V CA -0.615 61.774 62.300 0.148 0.000 0.863 101 V CB 1.712 33.649 31.823 0.189 0.000 0.999 101 V HN 0.704 nan 8.190 nan 0.000 0.423 102 V N 5.891 125.825 119.914 0.032 0.000 2.311 102 V HA 0.597 4.714 4.120 -0.006 0.000 0.275 102 V C -0.059 176.032 176.094 -0.005 0.000 1.022 102 V CA -0.445 61.862 62.300 0.011 0.000 0.830 102 V CB 0.921 32.749 31.823 0.009 0.000 1.012 102 V HN 0.896 nan 8.190 nan 0.000 0.452 103 K N 4.639 125.026 120.400 -0.023 0.000 2.568 103 K HA 0.476 4.793 4.320 -0.006 0.000 0.273 103 K C -3.062 173.510 176.600 -0.047 0.000 0.951 103 K CA -1.935 54.332 56.287 -0.033 0.000 0.854 103 K CB 2.734 35.209 32.500 -0.041 0.000 1.424 103 K HN 0.220 nan 8.250 nan 0.000 0.427 104 P HA -0.063 nan 4.420 nan 0.000 0.266 104 P C 0.060 177.321 177.300 -0.064 0.000 1.195 104 P CA 0.266 63.344 63.100 -0.037 0.000 0.768 104 P CB 0.678 32.364 31.700 -0.023 0.000 0.838 105 A N 3.218 125.997 122.820 -0.069 0.000 1.917 105 A HA -0.222 4.094 4.320 -0.006 0.000 0.219 105 A C 2.009 179.547 177.584 -0.076 0.000 1.182 105 A CA 2.612 54.587 52.037 -0.104 0.000 0.633 105 A CB -2.053 16.910 19.000 -0.063 0.000 0.819 105 A HN 0.634 nan 8.150 nan 0.000 0.448 106 T N -2.395 112.135 114.554 -0.039 0.000 2.849 106 T HA -0.112 4.235 4.350 -0.006 0.000 0.270 106 T C 1.242 175.932 174.700 -0.017 0.000 1.066 106 T CA 1.532 63.620 62.100 -0.021 0.000 1.130 106 T CB -0.214 68.647 68.868 -0.011 0.000 0.864 106 T HN 0.450 nan 8.240 nan 0.000 0.481 107 E N 0.726 120.910 120.200 -0.027 0.000 2.474 107 E HA 0.315 4.662 4.350 -0.006 0.000 0.194 107 E C 0.653 177.250 176.600 -0.006 0.000 1.041 107 E CA -0.139 56.253 56.400 -0.013 0.000 0.874 107 E CB -0.196 29.496 29.700 -0.014 0.000 0.914 107 E HN 0.579 nan 8.360 nan 0.000 0.498 108 L N 1.900 123.099 121.223 -0.041 0.000 2.485 108 L HA 0.037 4.374 4.340 -0.006 0.000 0.275 108 L C 1.094 178.044 176.870 0.133 0.000 1.207 108 L CA 0.180 55.012 54.840 -0.012 0.000 0.855 108 L CB 0.287 42.167 42.059 -0.298 0.000 1.114 108 L HN 0.014 nan 8.230 nan 0.000 0.485 109 T N -2.674 112.016 114.554 0.226 0.000 2.937 109 T HA 0.188 4.535 4.350 -0.006 0.000 0.283 109 T C 0.928 175.848 174.700 0.367 0.000 1.012 109 T CA -0.608 61.636 62.100 0.239 0.000 0.997 109 T CB 1.207 70.182 68.868 0.178 0.000 1.136 109 T HN 0.528 nan 8.240 nan 0.000 0.551 110 H N -0.059 119.114 119.070 0.172 0.000 2.387 110 H HA 0.009 4.561 4.556 -0.006 0.000 0.299 110 H C 1.990 177.447 175.328 0.215 0.000 1.090 110 H CA 2.204 58.338 56.048 0.143 0.000 1.332 110 H CB -0.079 29.710 29.762 0.046 0.000 1.386 110 H HN 0.924 nan 8.280 nan 0.000 0.516 111 E N -0.097 120.293 120.200 0.316 0.000 2.110 111 E HA -0.151 4.196 4.350 -0.006 0.000 0.193 111 E C 1.477 178.271 176.600 0.322 0.000 0.988 111 E CA 1.217 57.763 56.400 0.243 0.000 0.804 111 E CB 0.183 29.973 29.700 0.151 0.000 0.745 111 E HN 0.429 nan 8.360 nan 0.000 0.458 112 D N 0.023 120.640 120.400 0.360 0.000 2.117 112 D HA -0.170 4.467 4.640 -0.006 0.000 0.197 112 D C 1.658 178.308 176.300 0.583 0.000 0.987 112 D CA 0.778 55.040 54.000 0.437 0.000 0.829 112 D CB -0.427 40.640 40.800 0.445 0.000 0.961 112 D HN 0.231 nan 8.370 nan 0.000 0.460 113 F N 1.793 121.950 119.950 0.344 0.000 2.069 113 F HA -0.200 4.323 4.527 -0.006 0.000 0.298 113 F C 2.272 178.136 175.800 0.107 0.000 1.113 113 F CA 1.839 59.744 58.000 -0.158 0.000 1.214 113 F CB -0.161 38.550 39.000 -0.483 0.000 0.978 113 F HN -0.059 nan 8.300 nan 0.000 0.474 114 A N 0.048 123.050 122.820 0.304 0.000 1.902 114 A HA -0.221 4.096 4.320 -0.006 0.000 0.217 114 A C 2.141 179.819 177.584 0.158 0.000 1.181 114 A CA 1.586 53.732 52.037 0.182 0.000 0.623 114 A CB -1.666 17.451 19.000 0.196 0.000 0.818 114 A HN 0.557 nan 8.150 nan 0.000 0.443 115 F N 0.698 120.712 119.950 0.107 0.000 2.065 115 F HA -0.229 4.295 4.527 -0.006 0.000 0.298 115 F C 2.271 178.122 175.800 0.085 0.000 1.112 115 F CA 2.317 60.379 58.000 0.103 0.000 1.212 115 F CB -0.275 38.806 39.000 0.134 0.000 0.975 115 F HN 0.051 nan 8.300 nan 0.000 0.476 116 V N -1.170 118.890 119.914 0.243 0.000 2.283 116 V HA -0.284 3.832 4.120 -0.006 0.000 0.243 116 V C 2.021 178.044 176.094 -0.119 0.000 1.039 116 V CA 1.903 64.259 62.300 0.093 0.000 1.016 116 V CB -1.015 30.955 31.823 0.244 0.000 0.650 116 V HN 0.325 nan 8.190 nan 0.000 0.449 117 Y N 0.496 120.615 120.300 -0.301 0.000 2.293 117 Y HA -0.140 4.407 4.550 -0.006 0.000 0.291 117 Y C 2.444 178.261 175.900 -0.138 0.000 1.137 117 Y CA 1.326 59.227 58.100 -0.331 0.000 1.202 117 Y CB -0.347 37.691 38.460 -0.704 0.000 0.990 117 Y HN 0.294 nan 8.280 nan 0.000 0.537 118 D N -0.837 119.580 120.400 0.028 0.000 2.218 118 D HA -0.126 4.511 4.640 -0.006 0.000 0.204 118 D C 2.127 178.482 176.300 0.091 0.000 0.976 118 D CA 1.091 55.147 54.000 0.093 0.000 0.853 118 D CB 0.048 40.871 40.800 0.039 0.000 0.939 118 D HN 0.194 nan 8.370 nan 0.000 0.481 119 V N 0.840 120.729 119.914 -0.041 0.000 2.436 119 V HA -0.068 4.049 4.120 -0.006 0.000 0.240 119 V C 1.782 177.836 176.094 -0.067 0.000 1.040 119 V CA 0.846 63.106 62.300 -0.066 0.000 1.052 119 V CB -0.306 31.426 31.823 -0.151 0.000 0.707 119 V HN 0.018 nan 8.190 nan 0.000 0.469 120 N N 0.146 118.774 118.700 -0.121 0.000 2.309 120 N HA -0.074 4.662 4.740 -0.006 0.000 0.182 120 N C 1.349 176.767 175.510 -0.153 0.000 1.018 120 N CA 1.251 54.205 53.050 -0.160 0.000 0.876 120 N CB 0.065 38.392 38.487 -0.265 0.000 0.972 120 N HN 0.396 nan 8.380 nan 0.000 0.434 121 V N -1.083 118.765 119.914 -0.109 0.000 3.001 121 V HA 0.112 4.228 4.120 -0.006 0.000 0.228 121 V C 1.525 177.677 176.094 0.097 0.000 1.204 121 V CA -0.005 62.281 62.300 -0.024 0.000 1.247 121 V CB -0.659 31.165 31.823 0.001 0.000 1.093 121 V HN 0.016 nan 8.190 nan 0.000 0.504 122 F N 2.730 122.701 119.950 0.034 0.000 2.134 122 F HA 0.013 4.537 4.527 -0.006 0.000 0.299 122 F C 2.134 178.011 175.800 0.128 0.000 1.097 122 F CA 1.878 59.943 58.000 0.108 0.000 1.264 122 F CB -0.751 38.294 39.000 0.075 0.000 1.001 122 F HN 0.146 nan 8.300 nan 0.000 0.479 123 G N -0.084 108.728 108.800 0.019 0.000 2.440 123 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.218 123 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.218 123 G C 1.781 176.587 174.900 -0.157 0.000 1.154 123 G CA 1.242 46.288 45.100 -0.091 0.000 0.767 123 G HN 0.343 nan 8.290 nan 0.000 0.552 124 V N 0.530 120.387 119.914 -0.096 0.000 2.261 124 V HA -0.137 3.980 4.120 -0.006 0.000 0.246 124 V C 2.329 178.355 176.094 -0.114 0.000 1.047 124 V CA 1.949 64.195 62.300 -0.090 0.000 1.015 124 V CB -0.706 31.086 31.823 -0.052 0.000 0.642 124 V HN 0.414 nan 8.190 nan 0.000 0.446 125 F N 2.104 121.923 119.950 -0.219 0.000 2.091 125 F HA -0.273 4.251 4.527 -0.006 0.000 0.299 125 F C 2.291 177.915 175.800 -0.294 0.000 1.103 125 F CA 2.411 60.279 58.000 -0.221 0.000 1.228 125 F CB -0.597 38.272 39.000 -0.219 0.000 0.984 125 F HN 0.244 nan 8.300 nan 0.000 0.477 126 N N -0.227 118.053 118.700 -0.700 0.000 2.069 126 N HA -0.176 4.561 4.740 -0.006 0.000 0.191 126 N C 1.713 176.911 175.510 -0.521 0.000 1.031 126 N CA 2.390 54.983 53.050 -0.762 0.000 0.852 126 N CB -0.711 37.313 38.487 -0.770 0.000 1.018 126 N HN 0.391 nan 8.380 nan 0.000 0.423 127 T N -0.540 113.787 114.554 -0.379 0.000 2.737 127 T HA -0.103 4.244 4.350 -0.006 0.000 0.265 127 T C 2.162 176.670 174.700 -0.321 0.000 1.038 127 T CA 1.290 63.212 62.100 -0.298 0.000 1.144 127 T CB -0.709 68.031 68.868 -0.214 0.000 0.866 127 T HN 0.365 nan 8.240 nan 0.000 0.434 128 C N 1.475 120.609 119.300 -0.278 0.000 2.429 128 C HA -0.005 4.451 4.460 -0.006 0.000 0.277 128 C C 2.923 177.771 174.990 -0.237 0.000 1.262 128 C CA 0.361 59.280 59.018 -0.165 0.000 1.733 128 C CB -0.930 26.831 27.740 0.035 0.000 2.010 128 C HN 0.474 nan 8.230 nan 0.000 0.483 129 R N 1.578 121.849 120.500 -0.381 0.000 2.081 129 R HA -0.099 4.237 4.340 -0.006 0.000 0.235 129 R C 2.191 178.236 176.300 -0.425 0.000 1.131 129 R CA 2.125 57.977 56.100 -0.414 0.000 0.960 129 R CB -0.728 29.121 30.300 -0.753 0.000 0.856 129 R HN 0.471 nan 8.270 nan 0.000 0.436 130 A N 0.404 122.976 122.820 -0.414 0.000 1.898 130 A HA -0.079 4.237 4.320 -0.006 0.000 0.216 130 A C 2.451 179.758 177.584 -0.463 0.000 1.181 130 A CA 1.595 53.412 52.037 -0.367 0.000 0.620 130 A CB -0.555 18.258 19.000 -0.312 0.000 0.819 130 A HN 0.197 nan 8.150 nan 0.000 0.442 131 V N -0.163 119.404 119.914 -0.578 0.000 2.307 131 V HA -0.212 3.905 4.120 -0.006 0.000 0.245 131 V C 3.054 178.510 176.094 -1.064 0.000 1.045 131 V CA 1.868 63.638 62.300 -0.884 0.000 1.024 131 V CB -1.237 29.991 31.823 -0.992 0.000 0.651 131 V HN 0.603 nan 8.190 nan 0.000 0.449 132 A N -0.325 121.974 122.820 -0.869 0.000 1.902 132 A HA -0.236 4.081 4.320 -0.006 0.000 0.217 132 A C 2.296 179.529 177.584 -0.585 0.000 1.181 132 A CA 1.921 53.465 52.037 -0.821 0.000 0.623 132 A CB -0.437 17.607 19.000 -1.593 0.000 0.818 132 A HN 0.533 nan 8.150 nan 0.000 0.443 133 K N -1.000 119.100 120.400 -0.500 0.000 2.097 133 K HA -0.107 4.209 4.320 -0.006 0.000 0.206 133 K C 1.902 178.354 176.600 -0.246 0.000 1.049 133 K CA 1.299 57.397 56.287 -0.315 0.000 0.933 133 K CB -0.325 32.031 32.500 -0.240 0.000 0.717 133 K HN 0.406 nan 8.250 nan 0.000 0.442 134 L N 0.318 121.354 121.223 -0.311 0.000 2.027 134 L HA -0.136 4.201 4.340 -0.006 0.000 0.206 134 L C 1.842 178.658 176.870 -0.089 0.000 1.074 134 L CA 1.642 56.344 54.840 -0.229 0.000 0.745 134 L CB -0.535 41.332 42.059 -0.319 0.000 0.898 134 L HN 0.251 nan 8.230 nan 0.000 0.433 135 W N -0.093 121.081 121.300 -0.209 0.000 2.358 135 W HA -0.145 4.512 4.660 -0.006 0.000 0.303 135 W C 2.533 178.945 176.519 -0.178 0.000 1.208 135 W CA 1.114 58.345 57.345 -0.190 0.000 1.274 135 W CB -1.148 28.180 29.460 -0.220 0.000 1.138 135 W HN 0.199 nan 8.180 nan 0.000 0.515 136 L N -0.179 121.051 121.223 0.012 0.000 2.046 136 L HA -0.257 4.080 4.340 -0.006 0.000 0.208 136 L C 2.676 179.526 176.870 -0.034 0.000 1.077 136 L CA 1.841 56.652 54.840 -0.049 0.000 0.747 136 L CB -1.068 40.917 42.059 -0.124 0.000 0.896 136 L HN 0.037 nan 8.230 nan 0.000 0.432 137 Q N 0.736 120.509 119.800 -0.044 0.000 2.084 137 Q HA -0.216 4.121 4.340 -0.006 0.000 0.202 137 Q C 1.601 177.590 176.000 -0.019 0.000 0.978 137 Q CA 1.586 57.367 55.803 -0.037 0.000 0.844 137 Q CB 0.140 28.847 28.738 -0.051 0.000 0.898 137 Q HN 0.410 nan 8.270 nan 0.000 0.426 138 K N 0.146 120.545 120.400 -0.002 0.000 2.437 138 K HA 0.061 4.378 4.320 -0.006 0.000 0.198 138 K C -0.442 176.158 176.600 0.000 0.000 1.024 138 K CA 0.037 56.327 56.287 0.005 0.000 1.148 138 K CB 0.450 32.963 32.500 0.021 0.000 0.860 138 K HN 0.257 nan 8.250 nan 0.000 0.515 139 Q N 0.983 120.780 119.800 -0.006 0.000 2.451 139 Q HA -0.236 4.101 4.340 -0.006 0.000 0.305 139 Q C -0.961 175.010 176.000 -0.048 0.000 1.345 139 Q CA 0.706 56.494 55.803 -0.025 0.000 0.854 139 Q CB -1.463 27.259 28.738 -0.027 0.000 1.162 139 Q HN 0.442 nan 8.270 nan 0.000 0.440 140 Q N 0.165 119.936 119.800 -0.050 0.000 2.266 140 Q HA 0.517 4.853 4.340 -0.006 0.000 0.261 140 Q C -0.363 175.435 176.000 -0.337 0.000 0.985 140 Q CA -0.737 54.971 55.803 -0.158 0.000 0.873 140 Q CB 1.807 30.487 28.738 -0.097 0.000 1.306 140 Q HN 0.071 nan 8.270 nan 0.000 0.447 141 K N 0.160 120.298 120.400 -0.437 0.000 2.090 141 K HA 0.780 5.096 4.320 -0.006 0.000 0.249 141 K C -0.222 175.764 176.600 -1.023 0.000 0.995 141 K CA -0.620 55.345 56.287 -0.537 0.000 0.914 141 K CB 1.307 33.611 32.500 -0.327 0.000 1.057 141 K HN 0.753 nan 8.250 nan 0.000 0.462 142 G N -0.530 107.641 108.800 -1.048 0.000 2.576 142 G HA2 0.370 4.327 3.960 -0.006 0.000 0.290 142 G HA3 0.370 4.327 3.960 -0.006 0.000 0.290 142 G C -1.723 172.806 174.900 -0.619 0.000 1.442 142 G CA -0.476 43.769 45.100 -1.424 0.000 0.792 142 G HN 0.364 nan 8.290 nan 0.000 0.491 143 S N -0.775 114.740 115.700 -0.308 0.000 2.538 143 S HA 0.776 5.243 4.470 -0.006 0.000 0.288 143 S C -0.855 173.816 174.600 0.118 0.000 1.108 143 S CA -0.664 57.508 58.200 -0.046 0.000 0.971 143 S CB 0.876 64.029 63.200 -0.079 0.000 1.041 143 S HN 0.535 nan 8.310 nan 0.000 0.483 144 I N 4.088 124.739 120.570 0.136 0.000 2.436 144 I HA 0.487 4.653 4.170 -0.006 0.000 0.289 144 I C -0.937 175.195 176.117 0.026 0.000 1.010 144 I CA -0.927 60.441 61.300 0.113 0.000 1.098 144 I CB 2.137 40.239 38.000 0.170 0.000 1.266 144 I HN 0.308 nan 8.210 nan 0.000 0.434 145 V N 6.950 126.839 119.914 -0.041 0.000 2.417 145 V HA 0.416 4.533 4.120 -0.006 0.000 0.291 145 V C -0.129 175.902 176.094 -0.104 0.000 1.024 145 V CA -0.698 61.551 62.300 -0.086 0.000 0.861 145 V CB 2.109 33.831 31.823 -0.168 0.000 0.985 145 V HN 0.383 nan 8.190 nan 0.000 0.436 146 V N 3.520 123.390 119.914 -0.074 0.000 2.398 146 V HA 0.341 4.457 4.120 -0.006 0.000 0.286 146 V C 0.417 176.474 176.094 -0.062 0.000 1.026 146 V CA -0.441 61.818 62.300 -0.070 0.000 0.868 146 V CB 2.049 33.840 31.823 -0.053 0.000 0.982 146 V HN 0.931 nan 8.190 nan 0.000 0.443 147 T N 4.037 118.568 114.554 -0.039 0.000 2.738 147 T HA 0.204 4.551 4.350 -0.006 0.000 0.294 147 T C 0.626 175.328 174.700 0.004 0.000 0.914 147 T CA 0.334 62.451 62.100 0.028 0.000 1.052 147 T CB 0.990 69.937 68.868 0.132 0.000 0.897 147 T HN 0.764 nan 8.240 nan 0.000 0.522 148 S N 2.822 118.510 115.700 -0.021 0.000 3.757 148 S HA 0.753 5.220 4.470 -0.006 0.000 0.190 148 S C 0.308 174.895 174.600 -0.022 0.000 0.948 148 S CA -0.261 57.904 58.200 -0.058 0.000 1.592 148 S CB 0.650 63.794 63.200 -0.093 0.000 0.656 148 S HN 0.716 nan 8.310 nan 0.000 0.640 149 S N -1.255 114.436 115.700 -0.014 0.000 2.683 149 S HA 0.192 4.659 4.470 -0.006 0.000 0.278 149 S C 0.345 175.014 174.600 0.113 0.000 1.059 149 S CA 0.058 58.285 58.200 0.044 0.000 0.847 149 S CB 0.268 63.493 63.200 0.041 0.000 1.078 149 S HN 0.727 nan 8.310 nan 0.000 0.456 150 M N 1.826 121.508 119.600 0.137 0.000 2.446 150 M HA 0.110 4.587 4.480 -0.006 0.000 0.263 150 M C 1.241 177.581 176.300 0.066 0.000 1.066 150 M CA 1.778 57.181 55.300 0.171 0.000 1.087 150 M CB -0.669 31.938 32.600 0.012 0.000 1.406 150 M HN 0.365 nan 8.290 nan 0.000 0.459 151 S N 1.433 117.158 115.700 0.043 0.000 2.500 151 S HA -0.089 4.377 4.470 -0.006 0.000 0.239 151 S C 2.041 176.652 174.600 0.018 0.000 0.989 151 S CA 1.375 59.602 58.200 0.044 0.000 0.951 151 S CB -0.521 62.754 63.200 0.124 0.000 0.759 151 S HN 0.828 nan 8.310 nan 0.000 0.523 152 S N 0.891 116.611 115.700 0.034 0.000 2.447 152 S HA -0.032 4.434 4.470 -0.006 0.000 0.233 152 S C 1.629 176.265 174.600 0.059 0.000 1.006 152 S CA 0.544 58.764 58.200 0.032 0.000 0.957 152 S CB -0.091 63.143 63.200 0.057 0.000 0.773 152 S HN 0.377 nan 8.310 nan 0.000 0.507 153 Q N 0.566 120.401 119.800 0.059 0.000 2.431 153 Q HA 0.470 4.806 4.340 -0.006 0.000 0.244 153 Q C 0.991 176.991 176.000 -0.001 0.000 0.880 153 Q CA 0.445 56.257 55.803 0.014 0.000 0.954 153 Q CB 0.545 29.242 28.738 -0.069 0.000 1.105 153 Q HN 0.830 nan 8.270 nan 0.000 0.558 154 I N -2.802 117.769 120.570 0.003 0.000 3.108 154 I HA 0.501 4.668 4.170 -0.006 0.000 0.312 154 I C -0.630 175.517 176.117 0.050 0.000 1.095 154 I CA -1.368 59.943 61.300 0.019 0.000 1.000 154 I CB 1.801 39.803 38.000 0.003 0.000 1.229 154 I HN -0.317 nan 8.210 nan 0.000 0.454 155 I N 2.792 123.403 120.570 0.068 0.000 2.353 155 I HA 0.329 4.495 4.170 -0.006 0.000 0.293 155 I C -0.144 176.041 176.117 0.113 0.000 0.992 155 I CA -0.276 61.080 61.300 0.093 0.000 1.268 155 I CB 0.707 38.759 38.000 0.087 0.000 1.387 155 I HN 0.682 nan 8.210 nan 0.000 0.478 156 N N 4.865 123.649 118.700 0.139 0.000 2.467 156 N HA 0.247 4.983 4.740 -0.006 0.000 0.262 156 N C -0.357 175.274 175.510 0.203 0.000 1.234 156 N CA -0.345 52.824 53.050 0.198 0.000 0.952 156 N CB 0.722 39.346 38.487 0.229 0.000 1.158 156 N HN 0.466 nan 8.380 nan 0.000 0.463 157 Q N -0.179 119.779 119.800 0.263 0.000 2.266 157 Q HA 0.342 4.678 4.340 -0.006 0.000 0.261 157 Q C 0.088 176.228 176.000 0.233 0.000 0.985 157 Q CA -0.559 55.386 55.803 0.236 0.000 0.873 157 Q CB 1.698 30.637 28.738 0.336 0.000 1.306 157 Q HN 0.807 nan 8.270 nan 0.000 0.447 158 S N -0.658 115.111 115.700 0.115 0.000 2.506 158 S HA 0.138 4.605 4.470 -0.006 0.000 0.219 158 S C 0.636 175.189 174.600 -0.079 0.000 1.031 158 S CA 0.225 58.465 58.200 0.066 0.000 0.911 158 S CB 0.367 63.585 63.200 0.031 0.000 0.812 158 S HN 0.591 nan 8.310 nan 0.000 0.497 159 S N 0.295 115.817 115.700 -0.296 0.000 2.688 159 S HA 0.628 5.095 4.470 -0.006 0.000 0.275 159 S C -1.086 173.018 174.600 -0.826 0.000 1.175 159 S CA -0.988 56.794 58.200 -0.698 0.000 0.818 159 S CB 0.532 63.553 63.200 -0.298 0.000 1.157 159 S HN 0.316 nan 8.310 nan 0.000 0.482 160 L N 3.124 123.947 121.223 -0.667 0.000 2.660 160 L HA 0.272 4.609 4.340 -0.006 0.000 0.272 160 L C 1.105 177.926 176.870 -0.080 0.000 1.194 160 L CA 1.474 56.201 54.840 -0.189 0.000 0.945 160 L CB -1.350 40.672 42.059 -0.061 0.000 1.212 160 L HN 0.979 nan 8.230 nan 0.000 0.490 161 N N 2.440 121.147 118.700 0.012 0.000 2.708 161 N HA -0.165 4.571 4.740 -0.006 0.000 0.251 161 N C 0.062 175.572 175.510 -0.000 0.000 1.123 161 N CA 0.594 53.655 53.050 0.018 0.000 0.739 161 N CB -0.662 37.829 38.487 0.006 0.000 1.113 161 N HN 0.876 nan 8.380 nan 0.000 0.561 162 G N 0.062 108.850 108.800 -0.020 0.000 2.609 162 G HA2 0.454 4.411 3.960 -0.006 0.000 0.308 162 G HA3 0.454 4.411 3.960 -0.006 0.000 0.308 162 G C -0.497 174.411 174.900 0.014 0.000 1.369 162 G CA -0.056 45.031 45.100 -0.022 0.000 0.958 162 G HN 0.194 nan 8.290 nan 0.000 0.499 163 S N 1.316 117.034 115.700 0.030 0.000 2.562 163 S HA 0.181 4.648 4.470 -0.006 0.000 0.281 163 S C 0.334 174.967 174.600 0.054 0.000 1.333 163 S CA -0.544 57.689 58.200 0.055 0.000 1.052 163 S CB 0.621 63.850 63.200 0.048 0.000 0.884 163 S HN 0.676 nan 8.310 nan 0.000 0.506 164 L N 6.231 127.505 121.223 0.085 0.000 2.363 164 L HA 0.315 4.651 4.340 -0.006 0.000 0.286 164 L C 0.619 177.528 176.870 0.065 0.000 1.106 164 L CA 0.153 55.040 54.840 0.079 0.000 0.859 164 L CB 0.206 42.334 42.059 0.115 0.000 1.223 164 L HN 0.795 nan 8.230 nan 0.000 0.446 165 T N 2.833 117.410 114.554 0.039 0.000 2.775 165 T HA 0.315 4.662 4.350 -0.006 0.000 0.281 165 T C 0.157 174.869 174.700 0.020 0.000 0.908 165 T CA -0.209 61.905 62.100 0.023 0.000 1.123 165 T CB -0.213 68.655 68.868 0.000 0.000 0.879 165 T HN 0.781 nan 8.240 nan 0.000 0.547 166 Q N 1.789 121.617 119.800 0.047 0.000 3.214 166 Q HA 0.267 4.604 4.340 -0.006 0.000 0.277 166 Q C 0.608 176.689 176.000 0.135 0.000 0.737 166 Q CA -0.657 55.192 55.803 0.077 0.000 0.971 166 Q CB -0.117 28.685 28.738 0.107 0.000 1.528 166 Q HN 0.480 nan 8.270 nan 0.000 0.375 167 V N -2.811 117.127 119.914 0.040 0.000 2.568 167 V HA -0.148 3.969 4.120 -0.006 0.000 0.253 167 V C 1.606 177.898 176.094 0.331 0.000 1.072 167 V CA 1.359 63.735 62.300 0.126 0.000 1.084 167 V CB -1.081 30.781 31.823 0.066 0.000 0.676 167 V HN 0.545 nan 8.190 nan 0.000 0.469 168 F N -0.993 119.111 119.950 0.256 0.000 2.259 168 F HA -0.026 4.498 4.527 -0.005 0.000 0.298 168 F C 2.424 178.329 175.800 0.176 0.000 1.088 168 F CA 1.486 59.682 58.000 0.328 0.000 1.358 168 F CB -0.295 38.929 39.000 0.374 0.000 1.040 168 F HN 0.249 nan 8.300 nan 0.000 0.505 169 Y N 1.771 122.217 120.300 0.242 0.000 2.089 169 Y HA -0.245 4.302 4.550 -0.005 0.000 0.282 169 Y C 2.234 178.167 175.900 0.054 0.000 1.139 169 Y CA 1.766 59.924 58.100 0.097 0.000 1.123 169 Y CB -0.892 37.625 38.460 0.094 0.000 0.980 169 Y HN -0.046 nan 8.280 nan 0.000 0.493 170 N N -0.222 118.549 118.700 0.119 0.000 2.120 170 N HA -0.186 4.551 4.740 -0.006 0.000 0.188 170 N C 1.975 177.467 175.510 -0.031 0.000 1.024 170 N CA 1.813 54.866 53.050 0.005 0.000 0.852 170 N CB -0.385 38.178 38.487 0.127 0.000 1.003 170 N HN 0.500 nan 8.380 nan 0.000 0.424 171 S N 0.950 116.704 115.700 0.089 0.000 2.402 171 S HA -0.110 4.357 4.470 -0.006 0.000 0.229 171 S C 2.218 176.827 174.600 0.016 0.000 1.021 171 S CA 1.327 59.608 58.200 0.136 0.000 0.974 171 S CB -0.453 62.936 63.200 0.315 0.000 0.800 171 S HN 0.408 nan 8.310 nan 0.000 0.484 172 S N 2.034 117.589 115.700 -0.241 0.000 2.402 172 S HA 0.019 4.485 4.470 -0.006 0.000 0.229 172 S C 1.830 176.205 174.600 -0.375 0.000 1.021 172 S CA 0.481 58.307 58.200 -0.623 0.000 0.974 172 S CB -0.349 62.243 63.200 -1.014 0.000 0.800 172 S HN 0.320 nan 8.310 nan 0.000 0.484 173 K N 1.863 122.049 120.400 -0.357 0.000 2.103 173 K HA 0.264 4.581 4.320 -0.006 0.000 0.204 173 K C 2.494 179.009 176.600 -0.142 0.000 1.052 173 K CA 1.175 57.294 56.287 -0.280 0.000 0.945 173 K CB -1.123 31.165 32.500 -0.354 0.000 0.722 173 K HN 0.497 nan 8.250 nan 0.000 0.443 174 A N 1.632 124.399 122.820 -0.088 0.000 1.902 174 A HA -0.111 4.206 4.320 -0.006 0.000 0.217 174 A C 2.428 179.996 177.584 -0.027 0.000 1.181 174 A CA 2.126 54.147 52.037 -0.027 0.000 0.623 174 A CB -0.634 18.375 19.000 0.014 0.000 0.818 174 A HN 0.283 nan 8.150 nan 0.000 0.443 175 A N -1.000 121.805 122.820 -0.026 0.000 1.883 175 A HA -0.242 4.074 4.320 -0.006 0.000 0.217 175 A C 2.437 179.996 177.584 -0.042 0.000 1.186 175 A CA 1.796 53.830 52.037 -0.005 0.000 0.624 175 A CB -1.504 17.523 19.000 0.046 0.000 0.822 175 A HN 0.880 nan 8.150 nan 0.000 0.444 176 C N -0.498 118.751 119.300 -0.086 0.000 2.413 176 C HA -0.087 4.370 4.460 -0.006 0.000 0.276 176 C C 3.063 178.009 174.990 -0.075 0.000 1.248 176 C CA 1.777 60.744 59.018 -0.085 0.000 1.742 176 C CB -1.355 26.313 27.740 -0.120 0.000 2.017 176 C HN 0.550 nan 8.230 nan 0.000 0.481 177 S N 0.271 115.924 115.700 -0.078 0.000 2.402 177 S HA -0.144 4.323 4.470 -0.006 0.000 0.229 177 S C 1.614 176.172 174.600 -0.070 0.000 1.021 177 S CA 1.670 59.820 58.200 -0.083 0.000 0.974 177 S CB -0.618 62.532 63.200 -0.083 0.000 0.800 177 S HN 0.843 nan 8.310 nan 0.000 0.484 178 N N 1.078 119.747 118.700 -0.052 0.000 2.216 178 N HA -0.020 4.716 4.740 -0.006 0.000 0.183 178 N C 1.708 177.182 175.510 -0.060 0.000 1.017 178 N CA 0.555 53.575 53.050 -0.048 0.000 0.861 178 N CB -0.275 38.194 38.487 -0.029 0.000 0.986 178 N HN 0.204 nan 8.380 nan 0.000 0.428 179 L N 0.384 121.573 121.223 -0.055 0.000 2.079 179 L HA -0.096 4.241 4.340 -0.006 0.000 0.210 179 L C 1.876 178.691 176.870 -0.092 0.000 1.081 179 L CA 1.387 56.190 54.840 -0.062 0.000 0.752 179 L CB -0.676 41.364 42.059 -0.031 0.000 0.896 179 L HN 0.073 nan 8.230 nan 0.000 0.433 180 V N -0.129 119.736 119.914 -0.083 0.000 2.332 180 V HA -0.346 3.771 4.120 -0.006 0.000 0.248 180 V C 2.598 178.627 176.094 -0.108 0.000 1.055 180 V CA 2.255 64.501 62.300 -0.089 0.000 1.038 180 V CB -0.682 31.100 31.823 -0.068 0.000 0.651 180 V HN 0.521 nan 8.190 nan 0.000 0.450 181 K N 0.040 120.381 120.400 -0.099 0.000 2.026 181 K HA -0.094 4.223 4.320 -0.006 0.000 0.208 181 K C 2.294 178.816 176.600 -0.129 0.000 1.048 181 K CA 1.456 57.684 56.287 -0.099 0.000 0.929 181 K CB -0.683 31.769 32.500 -0.080 0.000 0.713 181 K HN 0.547 nan 8.250 nan 0.000 0.439 182 G N 1.680 110.397 108.800 -0.138 0.000 2.418 182 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.217 182 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.217 182 G C 1.522 176.247 174.900 -0.291 0.000 1.158 182 G CA 0.625 45.624 45.100 -0.168 0.000 0.771 182 G HN 0.077 nan 8.290 nan 0.000 0.545 183 L N 0.584 121.572 121.223 -0.391 0.000 2.093 183 L HA 0.015 4.351 4.340 -0.006 0.000 0.208 183 L C 3.398 179.878 176.870 -0.651 0.000 1.085 183 L CA 0.881 55.236 54.840 -0.808 0.000 0.755 183 L CB -0.462 41.078 42.059 -0.866 0.000 0.904 183 L HN 0.295 nan 8.230 nan 0.000 0.435 184 A N 0.323 122.968 122.820 -0.293 0.000 1.933 184 A HA -0.173 4.143 4.320 -0.006 0.000 0.218 184 A C 2.557 180.075 177.584 -0.111 0.000 1.175 184 A CA 1.749 53.711 52.037 -0.124 0.000 0.628 184 A CB -0.637 18.320 19.000 -0.072 0.000 0.814 184 A HN 0.397 nan 8.150 nan 0.000 0.444 185 A N -0.251 122.481 122.820 -0.148 0.000 1.902 185 A HA -0.178 4.139 4.320 -0.006 0.000 0.217 185 A C 1.936 179.471 177.584 -0.081 0.000 1.181 185 A CA 1.673 53.650 52.037 -0.100 0.000 0.623 185 A CB -0.470 18.471 19.000 -0.099 0.000 0.818 185 A HN 0.637 nan 8.150 nan 0.000 0.443 186 E N -1.736 118.361 120.200 -0.172 0.000 2.216 186 E HA -0.124 4.222 4.350 -0.006 0.000 0.192 186 E C 1.177 177.878 176.600 0.168 0.000 0.988 186 E CA 0.689 57.043 56.400 -0.077 0.000 0.834 186 E CB -0.053 29.533 29.700 -0.189 0.000 0.772 186 E HN 0.875 nan 8.360 nan 0.000 0.479 187 W N -0.222 121.088 121.300 0.016 0.000 3.220 187 W HA 0.413 5.070 4.660 -0.006 0.000 0.328 187 W C 1.864 178.386 176.519 0.005 0.000 1.205 187 W CA -0.380 56.977 57.345 0.020 0.000 1.773 187 W CB -0.558 28.925 29.460 0.039 0.000 1.086 187 W HN 0.035 nan 8.180 nan 0.000 0.622 188 A N 1.192 124.116 122.820 0.172 0.000 1.892 188 A HA -0.261 4.056 4.320 -0.006 0.000 0.218 188 A C 2.222 179.847 177.584 0.067 0.000 1.188 188 A CA 2.932 55.019 52.037 0.084 0.000 0.631 188 A CB -1.076 17.939 19.000 0.025 0.000 0.822 188 A HN 0.196 nan 8.150 nan 0.000 0.447 189 S N -0.422 115.322 115.700 0.073 0.000 2.474 189 S HA 0.208 4.675 4.470 -0.006 0.000 0.235 189 S C 1.615 176.241 174.600 0.043 0.000 0.997 189 S CA 1.013 59.243 58.200 0.050 0.000 0.949 189 S CB -0.376 62.853 63.200 0.049 0.000 0.766 189 S HN 0.960 nan 8.310 nan 0.000 0.517 190 A N 0.622 123.479 122.820 0.062 0.000 2.307 190 A HA 0.604 4.921 4.320 -0.006 0.000 0.218 190 A C 1.578 179.155 177.584 -0.010 0.000 1.228 190 A CA 0.271 52.324 52.037 0.026 0.000 0.857 190 A CB -1.076 17.942 19.000 0.029 0.000 0.897 190 A HN 1.488 nan 8.150 nan 0.000 0.495 191 G N -0.520 108.278 108.800 -0.003 0.000 2.176 191 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.252 191 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.252 191 G C -0.067 174.784 174.900 -0.080 0.000 1.024 191 G CA 0.422 45.493 45.100 -0.048 0.000 0.755 191 G HN 0.501 nan 8.290 nan 0.000 0.507 192 I N 0.210 120.785 120.570 0.009 0.000 2.378 192 I HA 0.482 4.649 4.170 -0.006 0.000 0.291 192 I C 0.668 176.859 176.117 0.122 0.000 0.992 192 I CA -0.831 60.498 61.300 0.048 0.000 1.154 192 I CB 1.408 39.520 38.000 0.185 0.000 1.315 192 I HN 0.010 nan 8.210 nan 0.000 0.448 193 R N 4.853 125.396 120.500 0.071 0.000 2.604 193 R HA 0.810 5.147 4.340 -0.006 0.000 0.287 193 R C -1.309 175.063 176.300 0.119 0.000 0.970 193 R CA -0.862 55.282 56.100 0.073 0.000 0.946 193 R CB 2.525 32.834 30.300 0.015 0.000 1.127 193 R HN 0.323 nan 8.270 nan 0.000 0.473 194 V N 2.765 122.736 119.914 0.095 0.000 2.623 194 V HA 0.431 4.547 4.120 -0.006 0.000 0.304 194 V C -0.650 175.471 176.094 0.045 0.000 1.054 194 V CA -0.971 61.380 62.300 0.085 0.000 0.882 194 V CB 1.914 33.783 31.823 0.078 0.000 1.002 194 V HN 0.797 nan 8.190 nan 0.000 0.424 195 N N 1.850 120.578 118.700 0.046 0.000 2.416 195 N HA 0.783 5.520 4.740 -0.006 0.000 0.276 195 N C -0.835 174.699 175.510 0.040 0.000 1.261 195 N CA -0.458 52.640 53.050 0.079 0.000 0.790 195 N CB 2.815 41.398 38.487 0.161 0.000 1.554 195 N HN 0.807 nan 8.380 nan 0.000 0.481 196 A N 1.023 123.861 122.820 0.029 0.000 2.317 196 A HA 0.645 4.961 4.320 -0.006 0.000 0.327 196 A C -0.747 176.831 177.584 -0.010 0.000 1.178 196 A CA -0.589 51.424 52.037 -0.039 0.000 0.817 196 A CB 0.663 19.589 19.000 -0.123 0.000 1.189 196 A HN 0.626 nan 8.150 nan 0.000 0.489 197 L N 2.194 123.404 121.223 -0.022 0.000 2.305 197 L HA 0.589 4.925 4.340 -0.006 0.000 0.284 197 L C -0.553 176.306 176.870 -0.019 0.000 1.013 197 L CA -0.113 54.734 54.840 0.012 0.000 0.819 197 L CB 1.726 43.816 42.059 0.052 0.000 1.227 197 L HN 0.571 nan 8.230 nan 0.000 0.417 198 S N 6.140 121.792 115.700 -0.081 0.000 2.577 198 S HA 0.441 4.907 4.470 -0.006 0.000 0.294 198 S C -2.491 172.164 174.600 0.092 0.000 1.161 198 S CA -1.068 57.111 58.200 -0.036 0.000 1.143 198 S CB 1.143 64.227 63.200 -0.194 0.000 0.991 198 S HN 0.466 nan 8.310 nan 0.000 0.475 199 P HA 0.260 nan 4.420 nan 0.000 0.272 199 P C 0.671 177.978 177.300 0.012 0.000 1.223 199 P CA -0.054 63.085 63.100 0.065 0.000 0.784 199 P CB 0.578 32.311 31.700 0.055 0.000 0.923 200 G N 0.431 109.208 108.800 -0.037 0.000 2.714 200 G HA2 0.218 4.175 3.960 -0.006 0.000 0.197 200 G HA3 0.218 4.175 3.960 -0.006 0.000 0.197 200 G C -0.881 173.851 174.900 -0.281 0.000 1.449 200 G CA -0.500 44.491 45.100 -0.182 0.000 1.065 200 G HN 0.390 nan 8.290 nan 0.000 0.575 201 Y N -0.531 119.612 120.300 -0.262 0.000 2.465 201 Y HA 0.375 4.925 4.550 -0.001 0.000 0.331 201 Y C 0.403 176.010 175.900 -0.488 0.000 1.102 201 Y CA -0.123 57.609 58.100 -0.614 0.000 1.358 201 Y CB 1.021 38.703 38.460 -1.297 0.000 1.213 201 Y HN 0.003 nan 8.280 nan 0.000 0.525 202 V N 3.951 123.771 119.914 -0.157 0.000 2.680 202 V HA 0.226 4.343 4.120 -0.006 0.000 0.309 202 V C -0.393 175.832 176.094 0.218 0.000 1.052 202 V CA -1.455 60.871 62.300 0.043 0.000 0.908 202 V CB 1.887 33.724 31.823 0.023 0.000 1.001 202 V HN 0.671 nan 8.190 nan 0.000 0.431 203 N N 3.396 122.264 118.700 0.279 0.000 2.405 203 N HA 0.362 5.099 4.740 -0.006 0.000 0.260 203 N C 0.116 175.701 175.510 0.125 0.000 1.152 203 N CA 0.079 53.277 53.050 0.247 0.000 0.948 203 N CB 1.347 39.932 38.487 0.162 0.000 1.111 203 N HN 0.983 nan 8.380 nan 0.000 0.485 204 T N -1.974 112.648 114.554 0.112 0.000 2.858 204 T HA 0.319 4.666 4.350 -0.006 0.000 0.285 204 T C 0.691 175.420 174.700 0.049 0.000 1.052 204 T CA -0.738 61.404 62.100 0.068 0.000 1.009 204 T CB 1.364 70.274 68.868 0.070 0.000 1.241 204 T HN 0.114 nan 8.240 nan 0.000 0.542 205 D N 0.294 120.723 120.400 0.048 0.000 2.182 205 D HA -0.116 4.520 4.640 -0.006 0.000 0.201 205 D C 1.891 178.227 176.300 0.061 0.000 0.986 205 D CA 1.419 55.446 54.000 0.044 0.000 0.847 205 D CB -0.112 40.738 40.800 0.082 0.000 0.942 205 D HN 0.549 nan 8.370 nan 0.000 0.467 206 Q N -0.074 119.786 119.800 0.099 0.000 2.230 206 Q HA -0.032 4.304 4.340 -0.006 0.000 0.202 206 Q C 2.150 178.199 176.000 0.082 0.000 0.963 206 Q CA 0.981 56.864 55.803 0.133 0.000 0.866 206 Q CB -0.380 28.427 28.738 0.116 0.000 0.931 206 Q HN 0.182 nan 8.270 nan 0.000 0.452 207 T N 0.560 115.149 114.554 0.058 0.000 2.720 207 T HA -0.195 4.152 4.350 -0.006 0.000 0.268 207 T C 1.795 176.459 174.700 -0.060 0.000 1.037 207 T CA 1.337 63.468 62.100 0.052 0.000 1.144 207 T CB -0.370 68.557 68.868 0.098 0.000 0.864 207 T HN 0.435 nan 8.240 nan 0.000 0.444 208 A N 0.676 123.385 122.820 -0.185 0.000 2.172 208 A HA -0.090 4.226 4.320 -0.006 0.000 0.216 208 A C 1.633 178.990 177.584 -0.378 0.000 1.154 208 A CA 0.959 52.801 52.037 -0.325 0.000 0.701 208 A CB -0.423 18.309 19.000 -0.447 0.000 0.789 208 A HN 0.578 nan 8.150 nan 0.000 0.465 209 H N -1.104 117.974 119.070 0.014 0.000 2.755 209 H HA 0.229 4.782 4.556 -0.005 0.000 0.273 209 H C 0.854 176.191 175.328 0.015 0.000 1.055 209 H CA 0.271 56.327 56.048 0.013 0.000 1.191 209 H CB -0.280 29.492 29.762 0.018 0.000 1.536 209 H HN 0.722 nan 8.280 nan 0.000 0.529 210 M N 0.038 119.692 119.600 0.091 0.000 2.197 210 M HA 0.223 4.699 4.480 -0.006 0.000 0.305 210 M C 0.125 176.450 176.300 0.041 0.000 1.162 210 M CA -0.550 54.792 55.300 0.070 0.000 1.099 210 M CB 0.846 33.488 32.600 0.070 0.000 1.430 210 M HN -0.236 nan 8.290 nan 0.000 0.481 211 D N 1.539 121.960 120.400 0.036 0.000 2.520 211 D HA 0.012 4.649 4.640 -0.006 0.000 0.243 211 D C 0.485 176.788 176.300 0.006 0.000 1.160 211 D CA 0.530 54.542 54.000 0.021 0.000 0.877 211 D CB 0.802 41.614 40.800 0.020 0.000 1.150 211 D HN 0.660 nan 8.370 nan 0.000 0.494 212 K N 3.034 123.430 120.400 -0.007 0.000 2.147 212 K HA -0.154 4.163 4.320 -0.006 0.000 0.205 212 K C 1.766 178.352 176.600 -0.023 0.000 1.049 212 K CA 1.003 57.273 56.287 -0.028 0.000 0.936 212 K CB 0.202 32.684 32.500 -0.030 0.000 0.722 212 K HN 0.429 nan 8.250 nan 0.000 0.446 213 K N 0.783 121.179 120.400 -0.006 0.000 2.057 213 K HA -0.080 4.237 4.320 -0.006 0.000 0.207 213 K C 2.130 178.747 176.600 0.030 0.000 1.049 213 K CA 1.207 57.497 56.287 0.005 0.000 0.931 213 K CB -0.142 32.358 32.500 -0.001 0.000 0.714 213 K HN 0.104 nan 8.250 nan 0.000 0.440 214 I N 0.720 121.308 120.570 0.030 0.000 2.179 214 I HA -0.276 3.890 4.170 -0.006 0.000 0.242 214 I C 2.747 178.901 176.117 0.062 0.000 1.088 214 I CA 1.118 62.455 61.300 0.062 0.000 1.357 214 I CB -0.258 37.774 38.000 0.053 0.000 1.051 214 I HN 0.170 nan 8.210 nan 0.000 0.409 215 R N 1.019 121.523 120.500 0.007 0.000 2.083 215 R HA -0.207 4.130 4.340 -0.006 0.000 0.237 215 R C 1.873 178.086 176.300 -0.146 0.000 1.137 215 R CA 2.101 58.155 56.100 -0.077 0.000 0.951 215 R CB -0.164 30.037 30.300 -0.164 0.000 0.851 215 R HN 0.300 nan 8.270 nan 0.000 0.434 216 D N -0.823 119.522 120.400 -0.092 0.000 2.117 216 D HA -0.173 4.464 4.640 -0.006 0.000 0.197 216 D C 1.746 178.031 176.300 -0.026 0.000 0.987 216 D CA 1.403 55.355 54.000 -0.079 0.000 0.829 216 D CB -0.441 40.333 40.800 -0.043 0.000 0.961 216 D HN 0.426 nan 8.370 nan 0.000 0.460 217 H N 1.062 120.103 119.070 -0.047 0.000 2.321 217 H HA -0.047 4.503 4.556 -0.010 0.000 0.300 217 H C 1.936 177.252 175.328 -0.020 0.000 1.087 217 H CA 1.867 57.900 56.048 -0.025 0.000 1.319 217 H CB -0.005 29.748 29.762 -0.015 0.000 1.379 217 H HN 0.101 nan 8.280 nan 0.000 0.501 218 Q N -0.417 119.300 119.800 -0.137 0.000 2.124 218 Q HA -0.093 4.243 4.340 -0.006 0.000 0.202 218 Q C 2.447 178.370 176.000 -0.128 0.000 0.977 218 Q CA 1.201 56.832 55.803 -0.286 0.000 0.850 218 Q CB -0.092 28.345 28.738 -0.503 0.000 0.901 218 Q HN 0.626 nan 8.270 nan 0.000 0.429 219 A N 0.932 123.762 122.820 0.017 0.000 2.066 219 A HA -0.121 4.195 4.320 -0.006 0.000 0.218 219 A C 2.182 179.778 177.584 0.020 0.000 1.157 219 A CA 1.285 53.376 52.037 0.089 0.000 0.670 219 A CB -0.414 18.539 19.000 -0.078 0.000 0.804 219 A HN 0.417 nan 8.150 nan 0.000 0.453 220 S N -0.622 115.036 115.700 -0.071 0.000 2.447 220 S HA -0.087 4.380 4.470 -0.006 0.000 0.233 220 S C 1.104 175.681 174.600 -0.038 0.000 1.006 220 S CA 1.311 59.472 58.200 -0.065 0.000 0.957 220 S CB -0.513 62.627 63.200 -0.100 0.000 0.773 220 S HN 0.668 nan 8.310 nan 0.000 0.507 221 N N 0.002 118.687 118.700 -0.024 0.000 2.282 221 N HA 0.359 5.096 4.740 -0.006 0.000 0.240 221 N C -1.043 174.651 175.510 0.307 0.000 1.182 221 N CA -0.184 52.911 53.050 0.075 0.000 0.874 221 N CB 0.397 38.874 38.487 -0.016 0.000 1.126 221 N HN 0.384 nan 8.380 nan 0.000 0.516 222 I N 1.333 122.050 120.570 0.245 0.000 2.315 222 I HA 0.263 4.430 4.170 -0.006 0.000 0.291 222 I C -1.605 174.648 176.117 0.227 0.000 1.006 222 I CA -2.204 59.244 61.300 0.246 0.000 1.265 222 I CB 1.740 39.871 38.000 0.217 0.000 1.387 222 I HN -0.133 nan 8.210 nan 0.000 0.475 223 P HA -0.193 nan 4.420 nan 0.000 0.217 223 P C 1.382 178.738 177.300 0.094 0.000 1.151 223 P CA 1.126 64.307 63.100 0.135 0.000 0.849 223 P CB 0.180 31.834 31.700 -0.077 0.000 0.787 224 L N -1.482 119.785 121.223 0.074 0.000 2.610 224 L HA 0.081 4.417 4.340 -0.006 0.000 0.232 224 L C 0.547 177.467 176.870 0.083 0.000 1.149 224 L CA 0.959 55.839 54.840 0.067 0.000 0.872 224 L CB -1.357 40.737 42.059 0.059 0.000 0.992 224 L HN 0.046 nan 8.230 nan 0.000 0.447 225 N N 0.934 119.696 118.700 0.104 0.000 2.741 225 N HA -0.228 4.509 4.740 -0.006 0.000 0.250 225 N C 0.008 175.571 175.510 0.087 0.000 1.115 225 N CA 1.107 54.211 53.050 0.090 0.000 0.724 225 N CB -0.750 37.775 38.487 0.063 0.000 1.090 225 N HN 0.634 nan 8.380 nan 0.000 0.558 226 R N -2.627 117.955 120.500 0.137 0.000 2.709 226 R HA 0.447 4.784 4.340 -0.006 0.000 0.270 226 R C -1.109 175.387 176.300 0.327 0.000 1.038 226 R CA -0.863 55.334 56.100 0.162 0.000 0.872 226 R CB 0.265 30.625 30.300 0.099 0.000 1.259 226 R HN -0.223 nan 8.270 nan 0.000 0.473 227 F N 1.036 121.011 119.950 0.043 0.000 2.406 227 F HA 0.559 5.084 4.527 -0.003 0.000 0.327 227 F C 1.152 176.989 175.800 0.063 0.000 1.153 227 F CA -0.335 57.713 58.000 0.080 0.000 1.218 227 F CB 0.966 40.003 39.000 0.062 0.000 1.215 227 F HN 0.800 nan 8.300 nan 0.000 0.570 228 A N 1.814 124.764 122.820 0.217 0.000 2.287 228 A HA 0.451 4.767 4.320 -0.006 0.000 0.273 228 A C -0.136 177.516 177.584 0.114 0.000 1.091 228 A CA -0.611 51.501 52.037 0.125 0.000 0.817 228 A CB 0.331 19.373 19.000 0.069 0.000 1.069 228 A HN 0.604 nan 8.150 nan 0.000 0.492 229 Q N 0.609 120.450 119.800 0.069 0.000 2.230 229 Q HA 0.274 4.611 4.340 -0.006 0.000 0.248 229 Q C -1.672 174.334 176.000 0.010 0.000 0.915 229 Q CA -2.193 53.637 55.803 0.045 0.000 0.900 229 Q CB 0.911 29.668 28.738 0.033 0.000 1.229 229 Q HN 0.499 nan 8.270 nan 0.000 0.439 230 P HA -0.178 nan 4.420 nan 0.000 0.218 230 P C 0.290 177.518 177.300 -0.120 0.000 1.148 230 P CA 1.256 64.304 63.100 -0.086 0.000 0.822 230 P CB 0.521 32.166 31.700 -0.093 0.000 0.784 231 E N 0.518 120.680 120.200 -0.064 0.000 2.209 231 E HA -0.176 4.170 4.350 -0.006 0.000 0.196 231 E C 1.816 178.400 176.600 -0.028 0.000 0.993 231 E CA 1.010 57.382 56.400 -0.047 0.000 0.819 231 E CB -0.865 28.831 29.700 -0.007 0.000 0.745 231 E HN 0.502 nan 8.360 nan 0.000 0.477 232 E N -0.484 119.707 120.200 -0.014 0.000 2.478 232 E HA -0.059 4.287 4.350 -0.006 0.000 0.198 232 E C 1.073 177.686 176.600 0.020 0.000 1.046 232 E CA 0.384 56.791 56.400 0.011 0.000 0.870 232 E CB 0.070 29.784 29.700 0.023 0.000 0.818 232 E HN 0.255 nan 8.360 nan 0.000 0.527 233 M N -0.191 119.401 119.600 -0.013 0.000 2.509 233 M HA -0.001 4.475 4.480 -0.006 0.000 0.250 233 M C 2.212 178.616 176.300 0.173 0.000 1.132 233 M CA 0.952 56.277 55.300 0.043 0.000 1.080 233 M CB -0.615 31.942 32.600 -0.071 0.000 1.408 233 M HN 0.100 nan 8.290 nan 0.000 0.484 234 T N -2.158 112.461 114.554 0.108 0.000 2.978 234 T HA 0.042 4.389 4.350 -0.006 0.000 0.262 234 T C 1.994 176.804 174.700 0.183 0.000 1.063 234 T CA 1.232 63.472 62.100 0.234 0.000 1.140 234 T CB -0.798 68.152 68.868 0.136 0.000 0.886 234 T HN 0.366 nan 8.240 nan 0.000 0.470 235 G N 1.266 110.129 108.800 0.105 0.000 2.446 235 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.217 235 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.217 235 G C 1.627 176.568 174.900 0.068 0.000 1.168 235 G CA 1.160 46.303 45.100 0.071 0.000 0.771 235 G HN 0.562 nan 8.290 nan 0.000 0.551 236 Q N 0.661 120.504 119.800 0.071 0.000 2.124 236 Q HA 0.133 4.469 4.340 -0.006 0.000 0.202 236 Q C 2.639 178.651 176.000 0.020 0.000 0.977 236 Q CA 1.868 57.687 55.803 0.026 0.000 0.850 236 Q CB -0.577 28.186 28.738 0.040 0.000 0.901 236 Q HN 0.390 nan 8.270 nan 0.000 0.429 237 A N 0.151 123.024 122.820 0.089 0.000 1.877 237 A HA -0.132 4.185 4.320 -0.006 0.000 0.216 237 A C 2.119 179.750 177.584 0.078 0.000 1.186 237 A CA 1.455 53.510 52.037 0.030 0.000 0.620 237 A CB -0.716 18.288 19.000 0.007 0.000 0.822 237 A HN 0.472 nan 8.150 nan 0.000 0.443 238 I N -0.777 119.880 120.570 0.144 0.000 2.226 238 I HA -0.239 3.928 4.170 -0.006 0.000 0.245 238 I C 2.464 178.698 176.117 0.195 0.000 1.100 238 I CA 1.314 62.743 61.300 0.216 0.000 1.374 238 I CB -0.297 37.762 38.000 0.099 0.000 1.057 238 I HN 0.422 nan 8.210 nan 0.000 0.413 239 L N 0.916 122.203 121.223 0.106 0.000 2.012 239 L HA -0.204 4.132 4.340 -0.006 0.000 0.210 239 L C 2.306 179.222 176.870 0.077 0.000 1.073 239 L CA 1.904 56.804 54.840 0.099 0.000 0.748 239 L CB -0.553 41.517 42.059 0.019 0.000 0.891 239 L HN 0.126 nan 8.230 nan 0.000 0.431 240 L N -1.141 120.077 121.223 -0.009 0.000 2.131 240 L HA -0.224 4.112 4.340 -0.006 0.000 0.210 240 L C 2.422 179.297 176.870 0.009 0.000 1.092 240 L CA 1.110 55.917 54.840 -0.056 0.000 0.759 240 L CB -0.471 41.511 42.059 -0.129 0.000 0.903 240 L HN 0.333 nan 8.230 nan 0.000 0.435 241 L N -0.885 120.378 121.223 0.067 0.000 2.313 241 L HA -0.017 4.320 4.340 -0.006 0.000 0.214 241 L C 1.663 178.598 176.870 0.108 0.000 1.119 241 L CA -0.060 54.802 54.840 0.036 0.000 0.809 241 L CB -0.271 41.773 42.059 -0.025 0.000 0.933 241 L HN 0.300 nan 8.230 nan 0.000 0.449 242 S N -1.375 114.487 115.700 0.270 0.000 2.645 242 S HA 0.050 4.517 4.470 -0.006 0.000 0.266 242 S C 0.679 175.350 174.600 0.119 0.000 1.258 242 S CA -0.677 57.707 58.200 0.307 0.000 0.990 242 S CB 0.902 64.306 63.200 0.340 0.000 0.967 242 S HN 0.091 nan 8.310 nan 0.000 0.556 243 D N -0.121 120.292 120.400 0.021 0.000 2.363 243 D HA -0.010 4.627 4.640 -0.006 0.000 0.226 243 D C 1.214 177.437 176.300 -0.128 0.000 1.020 243 D CA 0.640 54.587 54.000 -0.089 0.000 0.892 243 D CB -0.305 40.404 40.800 -0.151 0.000 0.900 243 D HN 0.619 nan 8.370 nan 0.000 0.531 244 H N 0.141 119.256 119.070 0.074 0.000 2.529 244 H HA 0.162 4.715 4.556 -0.005 0.000 0.277 244 H C 1.266 176.640 175.328 0.077 0.000 0.999 244 H CA 0.599 56.707 56.048 0.100 0.000 1.256 244 H CB 0.464 30.343 29.762 0.195 0.000 1.402 244 H HN 0.058 nan 8.280 nan 0.000 0.566 245 A N 1.199 124.106 122.820 0.145 0.000 2.532 245 A HA 0.065 4.382 4.320 -0.006 0.000 0.273 245 A C 1.978 179.605 177.584 0.072 0.000 1.342 245 A CA 0.160 52.248 52.037 0.086 0.000 0.929 245 A CB -0.651 18.367 19.000 0.030 0.000 1.051 245 A HN 0.372 nan 8.150 nan 0.000 0.521 246 T N -3.663 110.939 114.554 0.081 0.000 2.897 246 T HA -0.206 4.141 4.350 -0.006 0.000 0.271 246 T C 1.177 175.965 174.700 0.146 0.000 1.084 246 T CA 1.497 63.644 62.100 0.079 0.000 1.123 246 T CB -0.444 68.463 68.868 0.065 0.000 0.865 246 T HN 0.451 nan 8.240 nan 0.000 0.496 247 Y N 1.209 121.521 120.300 0.021 0.000 2.607 247 Y HA 0.554 5.100 4.550 -0.006 0.000 0.266 247 Y C 0.249 176.175 175.900 0.044 0.000 1.178 247 Y CA -1.375 56.742 58.100 0.028 0.000 1.226 247 Y CB 0.041 38.519 38.460 0.030 0.000 1.144 247 Y HN 0.172 nan 8.280 nan 0.000 0.528 248 M N 0.768 120.401 119.600 0.056 0.000 2.072 248 M HA 0.375 4.852 4.480 -0.006 0.000 0.331 248 M C -0.463 175.852 176.300 0.026 0.000 1.004 248 M CA -0.106 55.227 55.300 0.054 0.000 0.952 248 M CB 1.663 34.289 32.600 0.042 0.000 1.511 248 M HN -0.026 nan 8.290 nan 0.000 0.422 249 T N 1.245 115.805 114.554 0.011 0.000 3.012 249 T HA 0.576 4.922 4.350 -0.006 0.000 0.330 249 T C 0.541 175.239 174.700 -0.004 0.000 1.321 249 T CA 0.568 62.673 62.100 0.007 0.000 1.067 249 T CB 1.537 70.387 68.868 -0.030 0.000 1.235 249 T HN 0.954 nan 8.240 nan 0.000 0.479 250 G N 1.937 110.736 108.800 -0.000 0.000 2.184 250 G HA2 -0.133 3.824 3.960 -0.006 0.000 0.264 250 G HA3 -0.133 3.824 3.960 -0.006 0.000 0.264 250 G C 0.617 175.485 174.900 -0.054 0.000 0.975 250 G CA 0.452 45.529 45.100 -0.038 0.000 0.642 250 G HN 1.207 nan 8.290 nan 0.000 0.536 251 G N -0.655 108.138 108.800 -0.012 0.000 2.504 251 G HA2 0.575 4.531 3.960 -0.006 0.000 0.288 251 G HA3 0.575 4.531 3.960 -0.006 0.000 0.288 251 G C -0.415 174.280 174.900 -0.342 0.000 1.182 251 G CA 0.270 45.250 45.100 -0.200 0.000 0.894 251 G HN 0.552 nan 8.290 nan 0.000 0.521 252 E N -0.382 119.425 120.200 -0.655 0.000 2.191 252 E HA 0.436 4.783 4.350 -0.006 0.000 0.263 252 E C -1.605 174.382 176.600 -1.022 0.000 0.881 252 E CA -0.713 55.287 56.400 -0.667 0.000 0.757 252 E CB 1.104 30.456 29.700 -0.579 0.000 1.147 252 E HN 0.419 nan 8.360 nan 0.000 0.414 253 Y N 3.975 124.029 120.300 -0.410 0.000 2.356 253 Y HA 0.346 4.893 4.550 -0.006 0.000 0.334 253 Y C -0.639 175.078 175.900 -0.306 0.000 0.958 253 Y CA -0.753 57.189 58.100 -0.262 0.000 1.196 253 Y CB 0.701 39.096 38.460 -0.108 0.000 1.137 253 Y HN 0.422 nan 8.280 nan 0.000 0.485 254 F N 3.972 123.955 119.950 0.055 0.000 2.396 254 F HA 0.455 4.979 4.527 -0.005 0.000 0.343 254 F C 0.415 176.240 175.800 0.042 0.000 1.104 254 F CA -0.519 57.496 58.000 0.025 0.000 1.161 254 F CB 0.792 39.778 39.000 -0.024 0.000 1.146 254 F HN 0.293 nan 8.300 nan 0.000 0.522 255 I N 3.302 124.000 120.570 0.213 0.000 2.862 255 I HA 0.116 4.283 4.170 -0.006 0.000 0.285 255 I C -0.320 175.854 176.117 0.094 0.000 1.339 255 I CA -0.192 61.186 61.300 0.130 0.000 1.002 255 I CB 0.444 38.508 38.000 0.106 0.000 1.618 255 I HN 0.587 nan 8.210 nan 0.000 0.593 256 D N 1.884 122.331 120.400 0.080 0.000 2.398 256 D HA 0.073 4.709 4.640 -0.006 0.000 0.210 256 D C 1.360 177.659 176.300 -0.001 0.000 1.094 256 D CA 0.320 54.330 54.000 0.016 0.000 0.839 256 D CB 0.692 41.476 40.800 -0.027 0.000 0.963 256 D HN 0.515 nan 8.370 nan 0.000 0.506 257 G N 0.353 109.160 108.800 0.013 0.000 2.168 257 G HA2 -0.165 3.792 3.960 -0.006 0.000 0.257 257 G HA3 -0.165 3.792 3.960 -0.006 0.000 0.257 257 G C 1.207 176.092 174.900 -0.026 0.000 0.997 257 G CA 0.657 45.766 45.100 0.015 0.000 0.708 257 G HN 1.396 nan 8.290 nan 0.000 0.520 258 G N -1.361 107.391 108.800 -0.080 0.000 2.175 258 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.244 258 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.244 258 G C 0.956 175.705 174.900 -0.252 0.000 0.982 258 G CA 1.312 46.300 45.100 -0.187 0.000 0.641 258 G HN 1.459 nan 8.290 nan 0.000 0.527 259 Q N 0.389 120.118 119.800 -0.119 0.000 2.152 259 Q HA 0.083 4.420 4.340 -0.006 0.000 0.206 259 Q C 2.428 178.360 176.000 -0.113 0.000 0.985 259 Q CA 2.119 57.890 55.803 -0.053 0.000 0.863 259 Q CB -0.395 28.350 28.738 0.011 0.000 0.904 259 Q HN 0.691 nan 8.270 nan 0.000 0.422 260 L N -0.205 120.907 121.223 -0.186 0.000 2.551 260 L HA -0.015 4.322 4.340 -0.006 0.000 0.228 260 L C 1.870 178.614 176.870 -0.209 0.000 1.153 260 L CA 0.130 54.843 54.840 -0.211 0.000 0.851 260 L CB -0.262 41.587 42.059 -0.349 0.000 0.959 260 L HN 0.288 nan 8.230 nan 0.000 0.451 261 I N -1.447 118.932 120.570 -0.320 0.000 2.315 261 I HA -0.197 3.970 4.170 -0.006 0.000 0.248 261 I C 1.136 177.123 176.117 -0.215 0.000 1.117 261 I CA 1.107 62.172 61.300 -0.390 0.000 1.404 261 I CB -0.089 37.482 38.000 -0.716 0.000 1.071 261 I HN 0.222 nan 8.210 nan 0.000 0.419 262 W N 0.000 121.284 121.300 -0.026 0.000 2.388 262 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 262 W CA 0.000 57.337 57.345 -0.014 0.000 1.226 262 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535