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 1jdp_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALPPQKIEVL VLLPQDDSYL FSLTRVRPAI EYALRSVEGX XXXXRLLPPG DATA SEQUENCE TRFQVAYEDS DcGNRALFSL VDRVAAARGA KPDLILGPVc EYAAAPVARL DATA SEQUENCE ASHWDLPMLS AGALAAGFQH KDSEYSHLTR VAPAYAKMGE MMLALFRHHH DATA SEQUENCE WSRAALVYSD DKLERNcYFT LEGVHEVFQE EGLHTSIYSF DETKDLDLED DATA SEQUENCE IVRNIQASER VVIMcASSDT IRSIMLVAHR HGMTSGDYAF FNIELFNSSS DATA SEQUENCE YGDGSWKRGD KHDFEAKQAY SSLQTVTLLR TVKPEFEKFS MEVKSSVEKQ DATA SEQUENCE GLNMEDYVNM FVEGFHDAIL LYVLALHEVL RAGYSKKDGG KIIQQTWNRT DATA SEQUENCE FEGIAGQVSI DANGDRYGDF SVIAMTDVEA GTQEVIGDYF GKEGRFEMRP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 L N 2.929 124.145 121.223 -0.011 0.000 2.341 3 L HA 0.591 4.933 4.340 0.003 0.000 0.278 3 L C -2.279 174.583 176.870 -0.013 0.000 1.005 3 L CA -2.223 52.608 54.840 -0.015 0.000 0.818 3 L CB 2.202 44.252 42.059 -0.016 0.000 1.259 3 L HN 0.282 nan 8.230 nan 0.000 0.418 4 P HA 0.317 nan 4.420 nan 0.000 0.274 4 P C -2.742 174.547 177.300 -0.018 0.000 1.256 4 P CA -1.368 61.722 63.100 -0.016 0.000 0.795 4 P CB -0.289 31.399 31.700 -0.019 0.000 1.038 5 P HA 0.171 nan 4.420 nan 0.000 0.268 5 P C -0.420 176.857 177.300 -0.038 0.000 1.205 5 P CA 0.303 63.391 63.100 -0.020 0.000 0.771 5 P CB 0.244 31.935 31.700 -0.014 0.000 0.858 6 Q N 2.534 122.300 119.800 -0.057 0.000 2.256 6 Q HA 0.306 4.647 4.340 0.003 0.000 0.257 6 Q C -0.763 175.158 176.000 -0.131 0.000 0.936 6 Q CA -0.232 55.515 55.803 -0.093 0.000 0.903 6 Q CB 0.839 29.508 28.738 -0.115 0.000 1.263 6 Q HN 0.093 nan 8.270 nan 0.000 0.440 7 K N 4.740 125.067 120.400 -0.123 0.000 2.464 7 K HA 0.402 4.724 4.320 0.003 0.000 0.252 7 K C -0.916 175.590 176.600 -0.157 0.000 1.000 7 K CA -0.265 55.947 56.287 -0.125 0.000 0.951 7 K CB 0.737 33.196 32.500 -0.069 0.000 1.183 7 K HN 0.688 nan 8.250 nan 0.000 0.445 8 I N 1.958 122.366 120.570 -0.271 0.000 2.321 8 I HA 0.132 4.304 4.170 0.003 0.000 0.291 8 I C 0.337 176.384 176.117 -0.118 0.000 0.998 8 I CA -0.736 60.417 61.300 -0.244 0.000 1.227 8 I CB 1.293 39.009 38.000 -0.474 0.000 1.368 8 I HN 0.308 nan 8.210 nan 0.000 0.466 9 E N 5.681 125.840 120.200 -0.068 0.000 2.167 9 E HA 0.391 4.743 4.350 0.003 0.000 0.284 9 E C -1.194 175.378 176.600 -0.047 0.000 1.016 9 E CA -0.276 56.099 56.400 -0.042 0.000 0.817 9 E CB 1.094 30.767 29.700 -0.044 0.000 1.080 9 E HN 0.292 nan 8.360 nan 0.000 0.397 10 V N 5.640 125.527 119.914 -0.045 0.000 2.459 10 V HA 0.346 4.468 4.120 0.003 0.000 0.295 10 V C -0.254 175.756 176.094 -0.141 0.000 1.029 10 V CA -0.902 61.343 62.300 -0.092 0.000 0.874 10 V CB 1.579 33.354 31.823 -0.081 0.000 0.985 10 V HN 0.644 nan 8.190 nan 0.000 0.438 11 L N 5.409 126.554 121.223 -0.130 0.000 2.298 11 L HA 0.617 4.959 4.340 0.003 0.000 0.284 11 L C -1.007 175.763 176.870 -0.168 0.000 1.013 11 L CA -0.462 54.301 54.840 -0.128 0.000 0.824 11 L CB 1.709 43.735 42.059 -0.054 0.000 1.221 11 L HN 0.459 nan 8.230 nan 0.000 0.418 12 V N 6.592 126.359 119.914 -0.244 0.000 2.370 12 V HA 0.367 4.488 4.120 0.003 0.000 0.283 12 V C 0.022 176.028 176.094 -0.146 0.000 1.023 12 V CA -0.416 61.733 62.300 -0.252 0.000 0.857 12 V CB 1.710 33.303 31.823 -0.383 0.000 0.985 12 V HN 0.579 nan 8.190 nan 0.000 0.443 13 L N 7.247 128.400 121.223 -0.117 0.000 2.301 13 L HA 0.639 4.980 4.340 0.003 0.000 0.278 13 L C -0.658 176.172 176.870 -0.067 0.000 1.022 13 L CA 0.079 54.880 54.840 -0.065 0.000 0.854 13 L CB 0.752 42.786 42.059 -0.041 0.000 1.226 13 L HN 0.448 nan 8.230 nan 0.000 0.429 14 L N 3.335 124.533 121.223 -0.042 0.000 2.409 14 L HA 0.628 4.970 4.340 0.003 0.000 0.255 14 L C -2.562 174.293 176.870 -0.025 0.000 1.027 14 L CA -2.181 52.654 54.840 -0.009 0.000 0.834 14 L CB 2.834 44.890 42.059 -0.005 0.000 1.426 14 L HN 0.216 nan 8.230 nan 0.000 0.411 15 P HA 0.050 nan 4.420 nan 0.000 0.271 15 P C -0.383 176.893 177.300 -0.041 0.000 1.216 15 P CA -0.145 62.867 63.100 -0.147 0.000 0.771 15 P CB 0.871 32.285 31.700 -0.476 0.000 0.864 16 Q N 2.296 122.094 119.800 -0.004 0.000 2.187 16 Q HA -0.090 4.252 4.340 0.003 0.000 0.199 16 Q C 0.295 176.315 176.000 0.034 0.000 0.957 16 Q CA 1.082 56.894 55.803 0.015 0.000 0.857 16 Q CB -0.734 28.017 28.738 0.022 0.000 0.929 16 Q HN 0.375 nan 8.270 nan 0.000 0.453 17 D N 0.844 121.293 120.400 0.083 0.000 2.412 17 D HA -0.070 4.572 4.640 0.003 0.000 0.257 17 D C -0.325 176.037 176.300 0.103 0.000 1.217 17 D CA 0.180 54.251 54.000 0.118 0.000 0.897 17 D CB 0.509 41.445 40.800 0.226 0.000 1.132 17 D HN 0.140 nan 8.370 nan 0.000 0.493 18 D N 2.305 122.714 120.400 0.015 0.000 2.378 18 D HA -0.071 4.570 4.640 0.003 0.000 0.227 18 D C 1.437 177.688 176.300 -0.082 0.000 1.012 18 D CA 0.314 54.298 54.000 -0.025 0.000 0.905 18 D CB 0.258 41.040 40.800 -0.030 0.000 0.895 18 D HN 0.286 nan 8.370 nan 0.000 0.532 19 S N -0.141 115.475 115.700 -0.140 0.000 2.447 19 S HA -0.105 4.366 4.470 0.003 0.000 0.233 19 S C 0.473 174.809 174.600 -0.440 0.000 1.006 19 S CA 0.505 58.529 58.200 -0.294 0.000 0.957 19 S CB -0.051 62.905 63.200 -0.408 0.000 0.773 19 S HN 0.310 nan 8.310 nan 0.000 0.507 20 Y N 0.493 120.619 120.300 -0.290 0.000 2.299 20 Y HA 0.304 4.856 4.550 0.003 0.000 0.326 20 Y C 1.103 176.679 175.900 -0.540 0.000 1.164 20 Y CA -0.560 57.196 58.100 -0.574 0.000 1.234 20 Y CB 0.449 38.310 38.460 -0.997 0.000 1.219 20 Y HN -0.071 nan 8.280 nan 0.000 0.497 21 L N 2.478 123.473 121.223 -0.381 0.000 2.551 21 L HA -0.120 4.222 4.340 0.003 0.000 0.228 21 L C 0.431 177.252 176.870 -0.081 0.000 1.153 21 L CA 0.895 55.673 54.840 -0.105 0.000 0.851 21 L CB -0.321 41.846 42.059 0.180 0.000 0.959 21 L HN 0.696 nan 8.230 nan 0.000 0.451 22 F N -2.383 117.483 119.950 -0.140 0.000 2.805 22 F HA 0.372 4.900 4.527 0.003 0.000 0.317 22 F C 1.017 176.789 175.800 -0.047 0.000 1.146 22 F CA -1.315 56.613 58.000 -0.119 0.000 1.265 22 F CB -1.188 37.564 39.000 -0.412 0.000 0.992 22 F HN -0.110 nan 8.300 nan 0.000 0.511 23 S N 0.189 115.820 115.700 -0.116 0.000 2.580 23 S HA 0.200 4.671 4.470 0.003 0.000 0.266 23 S C 1.269 175.873 174.600 0.007 0.000 1.354 23 S CA -0.571 57.598 58.200 -0.052 0.000 1.008 23 S CB 0.860 64.039 63.200 -0.035 0.000 0.898 23 S HN 0.487 nan 8.310 nan 0.000 0.555 24 L N 0.890 122.114 121.223 0.002 0.000 1.990 24 L HA -0.171 4.170 4.340 0.003 0.000 0.213 24 L C 3.054 179.900 176.870 -0.041 0.000 1.072 24 L CA 2.054 56.896 54.840 0.003 0.000 0.755 24 L CB -1.493 40.572 42.059 0.010 0.000 0.889 24 L HN 0.827 nan 8.230 nan 0.000 0.432 25 T N -0.755 113.770 114.554 -0.049 0.000 2.699 25 T HA -0.219 4.133 4.350 0.003 0.000 0.268 25 T C 2.008 176.682 174.700 -0.042 0.000 1.036 25 T CA 1.441 63.503 62.100 -0.064 0.000 1.147 25 T CB -0.204 68.634 68.868 -0.050 0.000 0.862 25 T HN 0.307 nan 8.240 nan 0.000 0.446 26 R N 0.084 120.578 120.500 -0.010 0.000 2.090 26 R HA 0.046 4.388 4.340 0.003 0.000 0.228 26 R C 2.366 178.699 176.300 0.055 0.000 1.110 26 R CA 0.854 56.963 56.100 0.016 0.000 0.973 26 R CB -0.253 30.073 30.300 0.044 0.000 0.869 26 R HN 0.270 nan 8.270 nan 0.000 0.440 27 V N 0.387 120.350 119.914 0.081 0.000 2.992 27 V HA -0.052 4.069 4.120 0.003 0.000 0.250 27 V C 2.278 178.439 176.094 0.112 0.000 1.090 27 V CA 0.807 63.190 62.300 0.139 0.000 1.101 27 V CB -0.373 31.530 31.823 0.134 0.000 0.743 27 V HN 0.227 nan 8.190 nan 0.000 0.468 28 R N 0.983 121.506 120.500 0.039 0.000 2.094 28 R HA -0.201 4.141 4.340 0.003 0.000 0.239 28 R C -0.172 176.165 176.300 0.062 0.000 1.137 28 R CA 2.386 58.493 56.100 0.012 0.000 0.943 28 R CB -1.382 28.723 30.300 -0.325 0.000 0.850 28 R HN 0.374 nan 8.270 nan 0.000 0.433 29 P HA -0.190 nan 4.420 nan 0.000 0.217 29 P C 0.719 178.132 177.300 0.188 0.000 1.151 29 P CA 2.210 65.346 63.100 0.059 0.000 0.849 29 P CB -0.094 31.592 31.700 -0.022 0.000 0.787 30 A N -1.196 121.762 122.820 0.230 0.000 1.898 30 A HA -0.160 4.161 4.320 0.003 0.000 0.216 30 A C 2.177 180.021 177.584 0.433 0.000 1.181 30 A CA 1.410 53.736 52.037 0.482 0.000 0.620 30 A CB -1.501 17.802 19.000 0.505 0.000 0.819 30 A HN 0.125 nan 8.150 nan 0.000 0.442 31 I N -0.652 120.081 120.570 0.272 0.000 2.233 31 I HA -0.217 3.954 4.170 0.003 0.000 0.243 31 I C 2.484 178.681 176.117 0.133 0.000 1.093 31 I CA 1.410 62.808 61.300 0.163 0.000 1.380 31 I CB -0.396 37.684 38.000 0.132 0.000 1.067 31 I HN 0.384 nan 8.210 nan 0.000 0.413 32 E N 0.129 120.434 120.200 0.174 0.000 2.058 32 E HA -0.299 4.052 4.350 0.003 0.000 0.194 32 E C 2.104 178.801 176.600 0.162 0.000 0.997 32 E CA 1.769 58.249 56.400 0.134 0.000 0.801 32 E CB -0.307 29.464 29.700 0.118 0.000 0.746 32 E HN 0.476 nan 8.360 nan 0.000 0.450 33 Y N 0.995 121.382 120.300 0.146 0.000 2.114 33 Y HA -0.330 4.222 4.550 0.002 0.000 0.282 33 Y C 2.249 178.224 175.900 0.125 0.000 1.165 33 Y CA 1.728 59.943 58.100 0.191 0.000 1.148 33 Y CB -0.246 38.453 38.460 0.399 0.000 0.972 33 Y HN 0.042 nan 8.280 nan 0.000 0.504 34 A N -0.236 122.773 122.820 0.315 0.000 1.902 34 A HA -0.173 4.149 4.320 0.003 0.000 0.217 34 A C 2.042 179.548 177.584 -0.130 0.000 1.181 34 A CA 1.696 53.698 52.037 -0.059 0.000 0.623 34 A CB -0.998 17.744 19.000 -0.429 0.000 0.818 34 A HN 0.470 nan 8.150 nan 0.000 0.443 35 L N -0.158 120.984 121.223 -0.135 0.000 2.017 35 L HA -0.148 4.193 4.340 0.003 0.000 0.208 35 L C 2.593 179.393 176.870 -0.117 0.000 1.073 35 L CA 1.866 56.576 54.840 -0.216 0.000 0.745 35 L CB -1.179 40.773 42.059 -0.178 0.000 0.894 35 L HN 0.390 nan 8.230 nan 0.000 0.432 36 R N -1.105 119.344 120.500 -0.084 0.000 2.103 36 R HA -0.205 4.137 4.340 0.003 0.000 0.234 36 R C 2.402 178.648 176.300 -0.090 0.000 1.132 36 R CA 1.774 57.821 56.100 -0.087 0.000 0.925 36 R CB -1.020 29.196 30.300 -0.139 0.000 0.842 36 R HN 0.354 nan 8.270 nan 0.000 0.430 37 S N 0.264 115.890 115.700 -0.125 0.000 2.413 37 S HA -0.182 4.290 4.470 0.003 0.000 0.237 37 S C 1.958 176.535 174.600 -0.037 0.000 1.044 37 S CA 1.710 59.865 58.200 -0.074 0.000 1.024 37 S CB -0.251 62.940 63.200 -0.016 0.000 0.829 37 S HN 0.231 nan 8.310 nan 0.000 0.475 38 V N 0.911 120.794 119.914 -0.052 0.000 2.446 38 V HA 0.118 4.239 4.120 0.003 0.000 0.244 38 V C 0.967 177.082 176.094 0.036 0.000 1.039 38 V CA 1.281 63.571 62.300 -0.017 0.000 1.045 38 V CB -0.392 31.388 31.823 -0.072 0.000 0.681 38 V HN 0.509 nan 8.190 nan 0.000 0.459 39 E N 0.361 120.581 120.200 0.034 0.000 2.148 39 E HA 0.470 4.822 4.350 0.003 0.000 0.308 39 E C 0.205 176.823 176.600 0.030 0.000 1.278 39 E CA 0.426 56.866 56.400 0.067 0.000 1.368 39 E CB -0.081 29.670 29.700 0.085 0.000 1.229 39 E HN 0.580 nan 8.360 nan 0.000 0.494 47 L N 2.273 123.456 121.223 -0.066 0.000 2.418 47 L HA 0.210 4.552 4.340 0.003 0.000 0.218 47 L C 0.332 177.219 176.870 0.028 0.000 1.125 47 L CA 0.872 55.613 54.840 -0.166 0.000 0.835 47 L CB 0.128 42.024 42.059 -0.271 0.000 0.953 47 L HN 0.357 nan 8.230 nan 0.000 0.454 48 L N -0.309 120.947 121.223 0.054 0.000 2.325 48 L HA 0.430 4.771 4.340 0.003 0.000 0.278 48 L C -2.202 174.701 176.870 0.055 0.000 1.023 48 L CA -2.270 52.616 54.840 0.076 0.000 0.811 48 L CB 0.844 42.949 42.059 0.076 0.000 1.249 48 L HN -0.287 nan 8.230 nan 0.000 0.431 49 P HA -0.057 nan 4.420 nan 0.000 0.261 49 P C -2.316 174.998 177.300 0.023 0.000 1.165 49 P CA -0.383 62.733 63.100 0.026 0.000 0.759 49 P CB -0.281 31.424 31.700 0.009 0.000 0.772 50 P HA -0.062 nan 4.420 nan 0.000 0.268 50 P C 0.946 178.257 177.300 0.017 0.000 1.208 50 P CA 0.956 64.069 63.100 0.023 0.000 0.777 50 P CB 0.411 32.122 31.700 0.018 0.000 0.875 51 G N 0.715 109.528 108.800 0.022 0.000 2.268 51 G HA2 -0.228 3.734 3.960 0.003 0.000 0.240 51 G HA3 -0.228 3.734 3.960 0.003 0.000 0.240 51 G C 0.376 175.286 174.900 0.017 0.000 1.010 51 G CA 0.288 45.399 45.100 0.017 0.000 0.618 51 G HN 0.694 nan 8.290 nan 0.000 0.516 52 T N 3.161 117.725 114.554 0.016 0.000 2.866 52 T HA 0.429 4.780 4.350 0.003 0.000 0.293 52 T C 0.387 175.111 174.700 0.040 0.000 1.005 52 T CA 0.541 62.638 62.100 -0.005 0.000 1.162 52 T CB 0.445 69.312 68.868 -0.002 0.000 0.968 52 T HN 0.363 nan 8.240 nan 0.000 0.530 53 R N 2.190 122.687 120.500 -0.005 0.000 2.621 53 R HA 0.389 4.730 4.340 0.003 0.000 0.284 53 R C -1.321 175.007 176.300 0.046 0.000 0.998 53 R CA -0.683 55.473 56.100 0.094 0.000 0.895 53 R CB 1.465 31.808 30.300 0.071 0.000 1.195 53 R HN 0.455 nan 8.270 nan 0.000 0.450 54 F N 1.334 121.298 119.950 0.022 0.000 2.408 54 F HA 0.345 4.874 4.527 0.002 0.000 0.344 54 F C 0.628 176.428 175.800 -0.000 0.000 1.112 54 F CA -0.600 57.406 58.000 0.011 0.000 1.096 54 F CB 1.318 40.323 39.000 0.009 0.000 1.129 54 F HN 0.135 nan 8.300 nan 0.000 0.486 55 Q N 2.140 122.022 119.800 0.138 0.000 2.347 55 Q HA 0.571 4.912 4.340 0.003 0.000 0.262 55 Q C -1.153 174.868 176.000 0.036 0.000 0.980 55 Q CA -0.367 55.481 55.803 0.074 0.000 0.867 55 Q CB 1.852 30.607 28.738 0.028 0.000 1.242 55 Q HN 0.450 nan 8.270 nan 0.000 0.453 56 V N 2.033 121.951 119.914 0.008 0.000 2.417 56 V HA 0.803 4.925 4.120 0.003 0.000 0.291 56 V C -0.476 175.481 176.094 -0.230 0.000 1.024 56 V CA -0.920 61.283 62.300 -0.162 0.000 0.861 56 V CB 1.571 33.235 31.823 -0.264 0.000 0.985 56 V HN 0.797 nan 8.190 nan 0.000 0.436 57 A N 4.838 127.491 122.820 -0.278 0.000 2.276 57 A HA 0.775 5.096 4.320 0.003 0.000 0.316 57 A C -1.172 176.219 177.584 -0.323 0.000 1.229 57 A CA -0.360 51.573 52.037 -0.173 0.000 0.851 57 A CB 0.302 19.254 19.000 -0.079 0.000 1.165 57 A HN 0.739 nan 8.150 nan 0.000 0.513 58 Y N 1.406 121.695 120.300 -0.020 0.000 2.385 58 Y HA 0.511 5.063 4.550 0.003 0.000 0.341 58 Y C 0.410 176.297 175.900 -0.023 0.000 0.965 58 Y CA -0.187 57.892 58.100 -0.034 0.000 1.180 58 Y CB 1.313 39.753 38.460 -0.034 0.000 1.139 58 Y HN 0.752 nan 8.280 nan 0.000 0.502 59 E N 1.789 122.028 120.200 0.065 0.000 2.238 59 E HA 0.195 4.547 4.350 0.003 0.000 0.267 59 E C -1.434 175.187 176.600 0.035 0.000 0.887 59 E CA -0.910 55.519 56.400 0.048 0.000 0.769 59 E CB 1.068 30.783 29.700 0.025 0.000 1.187 59 E HN 0.466 nan 8.360 nan 0.000 0.416 60 D N 1.448 121.869 120.400 0.036 0.000 2.401 60 D HA -0.007 4.635 4.640 0.003 0.000 0.254 60 D C 0.619 176.920 176.300 0.002 0.000 1.192 60 D CA 0.470 54.481 54.000 0.018 0.000 0.885 60 D CB 0.849 41.665 40.800 0.027 0.000 1.147 60 D HN 0.367 nan 8.370 nan 0.000 0.478 61 S N 2.741 118.426 115.700 -0.025 0.000 2.478 61 S HA -0.062 4.410 4.470 0.003 0.000 0.222 61 S C 1.015 175.581 174.600 -0.055 0.000 1.008 61 S CA 0.596 58.770 58.200 -0.043 0.000 0.928 61 S CB -0.047 63.121 63.200 -0.054 0.000 0.781 61 S HN 0.628 nan 8.310 nan 0.000 0.518 62 D N -0.239 120.126 120.400 -0.058 0.000 3.039 62 D HA -0.254 4.388 4.640 0.003 0.000 0.222 62 D C 0.391 176.646 176.300 -0.075 0.000 1.179 62 D CA 0.735 54.710 54.000 -0.042 0.000 0.880 62 D CB -2.434 38.367 40.800 0.001 0.000 1.115 62 D HN 0.883 nan 8.370 nan 0.000 0.416 63 c N -1.928 116.584 118.600 -0.147 0.000 4.114 63 c HA 0.059 4.630 4.570 0.003 0.000 0.300 63 c C 1.157 175.242 174.090 -0.009 0.000 1.423 63 c CA 1.648 57.902 56.329 -0.125 0.000 2.034 63 c CB -1.890 40.454 42.510 -0.277 0.000 1.299 63 c HN 1.032 nan 8.230 nan 0.000 0.727 64 G N 0.091 108.874 108.800 -0.029 0.000 2.726 64 G HA2 0.357 4.319 3.960 0.003 0.000 0.198 64 G HA3 0.357 4.319 3.960 0.003 0.000 0.198 64 G C 0.368 175.194 174.900 -0.124 0.000 1.195 64 G CA 0.463 45.546 45.100 -0.028 0.000 0.951 64 G HN 0.198 nan 8.290 nan 0.000 0.532 65 N N -0.200 118.370 118.700 -0.217 0.000 2.289 65 N HA -0.067 4.675 4.740 0.003 0.000 0.184 65 N C 1.999 177.010 175.510 -0.832 0.000 1.016 65 N CA 0.774 53.499 53.050 -0.542 0.000 0.872 65 N CB -0.166 37.958 38.487 -0.606 0.000 0.973 65 N HN 0.434 nan 8.380 nan 0.000 0.433 66 R N 1.001 121.259 120.500 -0.403 0.000 2.127 66 R HA -0.037 4.305 4.340 0.003 0.000 0.238 66 R C 1.956 178.181 176.300 -0.125 0.000 1.134 66 R CA 1.305 57.297 56.100 -0.180 0.000 0.975 66 R CB -0.266 30.037 30.300 0.005 0.000 0.865 66 R HN 0.197 nan 8.270 nan 0.000 0.447 67 A N 0.640 123.378 122.820 -0.137 0.000 1.883 67 A HA -0.184 4.137 4.320 0.003 0.000 0.217 67 A C 2.005 179.559 177.584 -0.049 0.000 1.186 67 A CA 1.545 53.542 52.037 -0.066 0.000 0.624 67 A CB -0.708 18.257 19.000 -0.059 0.000 0.822 67 A HN 0.396 nan 8.150 nan 0.000 0.444 68 L N -0.807 120.333 121.223 -0.138 0.000 2.017 68 L HA -0.088 4.254 4.340 0.003 0.000 0.208 68 L C 2.322 179.258 176.870 0.109 0.000 1.073 68 L CA 1.941 56.745 54.840 -0.060 0.000 0.745 68 L CB -0.788 41.184 42.059 -0.145 0.000 0.894 68 L HN 0.468 nan 8.230 nan 0.000 0.432 69 F N -0.848 119.130 119.950 0.046 0.000 2.126 69 F HA -0.264 4.265 4.527 0.002 0.000 0.299 69 F C 2.486 178.319 175.800 0.054 0.000 1.096 69 F CA 0.866 58.894 58.000 0.047 0.000 1.255 69 F CB -0.549 38.473 39.000 0.036 0.000 0.997 69 F HN 0.124 nan 8.300 nan 0.000 0.479 70 S N 0.601 116.434 115.700 0.221 0.000 2.355 70 S HA -0.134 4.337 4.470 0.003 0.000 0.222 70 S C 2.020 176.698 174.600 0.131 0.000 1.031 70 S CA 0.634 58.919 58.200 0.143 0.000 0.993 70 S CB -0.469 62.786 63.200 0.093 0.000 0.859 70 S HN 0.303 nan 8.310 nan 0.000 0.453 71 L N 1.681 122.987 121.223 0.138 0.000 2.012 71 L HA -0.124 4.217 4.340 0.003 0.000 0.210 71 L C 2.166 179.180 176.870 0.239 0.000 1.073 71 L CA 1.559 56.504 54.840 0.175 0.000 0.748 71 L CB -0.466 41.706 42.059 0.188 0.000 0.891 71 L HN 0.209 nan 8.230 nan 0.000 0.431 72 V N -0.156 119.910 119.914 0.254 0.000 2.358 72 V HA -0.273 3.849 4.120 0.003 0.000 0.246 72 V C 2.161 178.367 176.094 0.185 0.000 1.047 72 V CA 1.910 64.379 62.300 0.282 0.000 1.035 72 V CB -0.654 31.320 31.823 0.251 0.000 0.658 72 V HN 0.448 nan 8.190 nan 0.000 0.452 73 D N -0.154 120.335 120.400 0.148 0.000 2.178 73 D HA -0.139 4.502 4.640 0.003 0.000 0.201 73 D C 2.419 178.760 176.300 0.068 0.000 0.980 73 D CA 1.125 55.181 54.000 0.093 0.000 0.842 73 D CB -0.170 40.680 40.800 0.083 0.000 0.948 73 D HN 0.375 nan 8.370 nan 0.000 0.472 74 R N -0.156 120.388 120.500 0.074 0.000 2.093 74 R HA -0.001 4.340 4.340 0.003 0.000 0.224 74 R C 2.253 178.554 176.300 0.002 0.000 1.101 74 R CA 0.484 56.605 56.100 0.036 0.000 0.979 74 R CB 0.104 30.426 30.300 0.036 0.000 0.877 74 R HN 0.063 nan 8.270 nan 0.000 0.441 75 V N -0.057 119.862 119.914 0.009 0.000 2.500 75 V HA 0.007 4.129 4.120 0.003 0.000 0.243 75 V C 1.855 177.903 176.094 -0.076 0.000 1.039 75 V CA 1.622 63.858 62.300 -0.106 0.000 1.053 75 V CB 0.040 31.691 31.823 -0.286 0.000 0.695 75 V HN 0.310 nan 8.190 nan 0.000 0.463 76 A N -0.050 122.786 122.820 0.027 0.000 2.278 76 A HA 0.585 4.907 4.320 0.003 0.000 0.212 76 A C 1.242 178.839 177.584 0.022 0.000 1.213 76 A CA 0.566 52.627 52.037 0.041 0.000 0.840 76 A CB -0.480 18.585 19.000 0.107 0.000 0.866 76 A HN 0.479 nan 8.150 nan 0.000 0.489 77 A N -0.996 121.830 122.820 0.010 0.000 2.346 77 A HA 0.556 4.877 4.320 0.003 0.000 0.252 77 A C 1.642 179.222 177.584 -0.007 0.000 1.089 77 A CA 0.251 52.291 52.037 0.005 0.000 0.797 77 A CB 0.040 19.043 19.000 0.004 0.000 1.047 77 A HN 1.094 nan 8.150 nan 0.000 0.494 78 A N 0.510 123.327 122.820 -0.005 0.000 1.933 78 A HA -0.103 4.219 4.320 0.003 0.000 0.218 78 A C 2.005 179.579 177.584 -0.017 0.000 1.175 78 A CA 1.904 53.935 52.037 -0.010 0.000 0.628 78 A CB -0.294 18.702 19.000 -0.006 0.000 0.814 78 A HN 0.731 nan 8.150 nan 0.000 0.444 79 R N -0.087 120.404 120.500 -0.015 0.000 2.356 79 R HA 0.219 4.561 4.340 0.003 0.000 0.234 79 R C 0.921 177.205 176.300 -0.027 0.000 0.929 79 R CA 0.415 56.504 56.100 -0.019 0.000 1.084 79 R CB -0.343 29.950 30.300 -0.012 0.000 1.105 79 R HN 0.463 nan 8.270 nan 0.000 0.515 80 G N -0.982 107.798 108.800 -0.034 0.000 2.562 80 G HA2 0.584 4.546 3.960 0.003 0.000 0.275 80 G HA3 0.584 4.546 3.960 0.003 0.000 0.275 80 G C -0.966 173.886 174.900 -0.081 0.000 1.196 80 G CA 0.159 45.228 45.100 -0.052 0.000 0.908 80 G HN 0.308 nan 8.290 nan 0.000 0.524 81 A N 0.268 123.024 122.820 -0.106 0.000 2.597 81 A HA 0.639 4.960 4.320 0.003 0.000 0.292 81 A C -0.745 176.738 177.584 -0.170 0.000 1.057 81 A CA -0.867 51.088 52.037 -0.136 0.000 0.674 81 A CB 1.336 20.280 19.000 -0.094 0.000 1.278 81 A HN 0.519 nan 8.150 nan 0.000 0.416 82 K N 2.111 122.381 120.400 -0.217 0.000 2.297 82 K HA 0.400 4.721 4.320 0.003 0.000 0.286 82 K C -2.457 174.083 176.600 -0.100 0.000 1.053 82 K CA -1.476 54.682 56.287 -0.215 0.000 0.940 82 K CB 0.652 32.989 32.500 -0.272 0.000 1.019 82 K HN 0.577 nan 8.250 nan 0.000 0.475 83 P HA 0.063 nan 4.420 nan 0.000 0.271 83 P C -0.214 177.074 177.300 -0.021 0.000 1.233 83 P CA -0.150 62.929 63.100 -0.035 0.000 0.789 83 P CB 0.824 32.511 31.700 -0.020 0.000 0.951 84 D N -0.426 119.958 120.400 -0.026 0.000 2.327 84 D HA 0.129 4.770 4.640 0.003 0.000 0.205 84 D C 0.451 176.745 176.300 -0.010 0.000 0.989 84 D CA 0.862 54.864 54.000 0.004 0.000 0.873 84 D CB 0.565 41.371 40.800 0.011 0.000 0.955 84 D HN 0.192 nan 8.370 nan 0.000 0.515 85 L N 1.005 122.174 121.223 -0.089 0.000 2.482 85 L HA 0.411 4.752 4.340 0.003 0.000 0.263 85 L C -1.623 175.183 176.870 -0.106 0.000 0.957 85 L CA -0.521 54.212 54.840 -0.177 0.000 0.836 85 L CB 2.700 44.451 42.059 -0.513 0.000 1.324 85 L HN -0.279 nan 8.230 nan 0.000 0.406 86 I N 4.619 125.158 120.570 -0.052 0.000 2.433 86 I HA 0.364 4.535 4.170 0.003 0.000 0.292 86 I C -1.173 174.933 176.117 -0.018 0.000 1.001 86 I CA -0.768 60.518 61.300 -0.025 0.000 1.119 86 I CB 2.091 40.111 38.000 0.032 0.000 1.289 86 I HN 0.304 nan 8.210 nan 0.000 0.438 87 L N 5.489 126.685 121.223 -0.045 0.000 2.349 87 L HA 0.810 5.151 4.340 0.003 0.000 0.278 87 L C 0.317 177.171 176.870 -0.028 0.000 0.996 87 L CA 0.135 54.978 54.840 0.005 0.000 0.825 87 L CB 1.064 43.057 42.059 -0.111 0.000 1.243 87 L HN 0.842 nan 8.230 nan 0.000 0.412 88 G N 4.632 113.524 108.800 0.153 0.000 2.728 88 G HA2 -0.125 3.837 3.960 0.003 0.000 0.294 88 G HA3 -0.125 3.837 3.960 0.003 0.000 0.294 88 G C -2.993 171.907 174.900 -0.001 0.000 1.342 88 G CA -1.030 44.129 45.100 0.099 0.000 0.866 88 G HN 0.428 nan 8.290 nan 0.000 0.534 89 P HA 0.420 nan 4.420 nan 0.000 0.274 89 P C 0.918 178.141 177.300 -0.129 0.000 1.260 89 P CA -0.142 62.918 63.100 -0.067 0.000 0.793 89 P CB 0.813 32.472 31.700 -0.067 0.000 1.048 90 V N -0.964 118.805 119.914 -0.241 0.000 2.788 90 V HA -0.010 4.112 4.120 0.003 0.000 0.241 90 V C 0.744 176.584 176.094 -0.423 0.000 1.083 90 V CA 0.785 62.785 62.300 -0.500 0.000 1.103 90 V CB 0.024 31.078 31.823 -1.283 0.000 0.800 90 V HN 0.560 nan 8.190 nan 0.000 0.476 91 c N 2.594 121.038 118.600 -0.260 0.000 2.590 91 c HA 0.026 4.598 4.570 0.003 0.000 0.411 91 c C 2.137 176.188 174.090 -0.066 0.000 1.420 91 c CA -0.436 55.853 56.329 -0.066 0.000 1.643 91 c CB -0.185 42.355 42.510 0.050 0.000 2.528 91 c HN 0.535 nan 8.230 nan 0.000 0.606 92 E N 2.105 122.245 120.200 -0.101 0.000 2.070 92 E HA -0.206 4.145 4.350 0.003 0.000 0.197 92 E C 1.461 178.014 176.600 -0.079 0.000 1.004 92 E CA 1.936 58.222 56.400 -0.190 0.000 0.805 92 E CB -0.336 28.901 29.700 -0.770 0.000 0.744 92 E HN 0.894 nan 8.360 nan 0.000 0.451 93 Y N 0.524 120.881 120.300 0.095 0.000 2.439 93 Y HA 0.052 4.603 4.550 0.002 0.000 0.292 93 Y C 2.356 178.288 175.900 0.054 0.000 1.130 93 Y CA 0.685 58.844 58.100 0.097 0.000 1.254 93 Y CB -0.410 38.119 38.460 0.115 0.000 1.000 93 Y HN 0.055 nan 8.280 nan 0.000 0.554 94 A N -0.398 122.515 122.820 0.156 0.000 1.970 94 A HA 0.098 4.419 4.320 0.003 0.000 0.216 94 A C 2.355 179.963 177.584 0.041 0.000 1.170 94 A CA 1.242 53.311 52.037 0.055 0.000 0.645 94 A CB -0.832 18.171 19.000 0.005 0.000 0.816 94 A HN 0.323 nan 8.150 nan 0.000 0.447 95 A N -0.103 122.745 122.820 0.046 0.000 1.930 95 A HA 0.326 4.648 4.320 0.003 0.000 0.215 95 A C 2.437 180.127 177.584 0.176 0.000 1.176 95 A CA 1.531 53.578 52.037 0.016 0.000 0.632 95 A CB -0.885 18.003 19.000 -0.186 0.000 0.819 95 A HN 0.909 nan 8.150 nan 0.000 0.445 96 A N 0.721 123.742 122.820 0.334 0.000 1.873 96 A HA -0.098 4.224 4.320 0.003 0.000 0.218 96 A C 0.250 178.029 177.584 0.325 0.000 1.193 96 A CA 2.096 54.382 52.037 0.414 0.000 0.629 96 A CB -1.746 17.386 19.000 0.220 0.000 0.826 96 A HN 0.452 nan 8.150 nan 0.000 0.447 97 P HA -0.078 nan 4.420 nan 0.000 0.216 97 P C 1.637 178.971 177.300 0.057 0.000 1.153 97 P CA 1.249 64.402 63.100 0.090 0.000 0.848 97 P CB -0.128 31.595 31.700 0.039 0.000 0.787 98 V N 0.316 120.267 119.914 0.062 0.000 2.343 98 V HA -0.269 3.853 4.120 0.003 0.000 0.247 98 V C 2.482 178.620 176.094 0.072 0.000 1.051 98 V CA 2.296 64.622 62.300 0.043 0.000 1.036 98 V CB -1.762 30.083 31.823 0.036 0.000 0.654 98 V HN 0.098 nan 8.190 nan 0.000 0.451 99 A N -0.013 122.896 122.820 0.148 0.000 1.908 99 A HA -0.255 4.067 4.320 0.003 0.000 0.218 99 A C 2.356 180.061 177.584 0.201 0.000 1.181 99 A CA 2.024 54.198 52.037 0.228 0.000 0.627 99 A CB -0.511 18.731 19.000 0.404 0.000 0.818 99 A HN 0.521 nan 8.150 nan 0.000 0.445 100 R N -0.684 119.913 120.500 0.163 0.000 2.083 100 R HA -0.061 4.280 4.340 0.003 0.000 0.237 100 R C 2.125 178.364 176.300 -0.101 0.000 1.137 100 R CA 1.566 57.664 56.100 -0.002 0.000 0.951 100 R CB -0.522 29.750 30.300 -0.048 0.000 0.851 100 R HN 0.505 nan 8.270 nan 0.000 0.434 101 L N -0.029 121.094 121.223 -0.167 0.000 2.046 101 L HA -0.159 4.183 4.340 0.003 0.000 0.208 101 L C 2.630 179.344 176.870 -0.261 0.000 1.077 101 L CA 1.195 55.792 54.840 -0.406 0.000 0.747 101 L CB -0.528 41.219 42.059 -0.520 0.000 0.896 101 L HN 0.296 nan 8.230 nan 0.000 0.432 102 A N -1.087 121.707 122.820 -0.043 0.000 1.940 102 A HA -0.259 4.063 4.320 0.003 0.000 0.219 102 A C 2.520 180.064 177.584 -0.067 0.000 1.176 102 A CA 2.173 54.252 52.037 0.069 0.000 0.631 102 A CB -0.664 18.410 19.000 0.122 0.000 0.814 102 A HN 0.419 nan 8.150 nan 0.000 0.446 103 S N -1.521 114.107 115.700 -0.121 0.000 2.387 103 S HA -0.196 4.275 4.470 0.003 0.000 0.226 103 S C 2.001 176.408 174.600 -0.322 0.000 1.026 103 S CA 1.549 59.530 58.200 -0.365 0.000 0.972 103 S CB -0.495 62.673 63.200 -0.053 0.000 0.814 103 S HN 0.799 nan 8.310 nan 0.000 0.477 104 H N -0.543 118.365 119.070 -0.270 0.000 2.389 104 H HA 0.004 4.561 4.556 0.002 0.000 0.299 104 H C 1.109 176.398 175.328 -0.065 0.000 1.081 104 H CA 1.986 57.900 56.048 -0.224 0.000 1.345 104 H CB -0.259 29.288 29.762 -0.360 0.000 1.393 104 H HN 0.471 nan 8.280 nan 0.000 0.520 105 W N 1.068 122.272 121.300 -0.160 0.000 3.388 105 W HA 0.219 4.881 4.660 0.003 0.000 0.324 105 W C 0.346 176.763 176.519 -0.170 0.000 1.250 105 W CA 0.546 57.783 57.345 -0.181 0.000 1.809 105 W CB -0.762 28.667 29.460 -0.052 0.000 1.083 105 W HN 0.336 nan 8.180 nan 0.000 0.685 106 D N 0.508 120.857 120.400 -0.085 0.000 2.751 106 D HA -0.195 4.446 4.640 0.003 0.000 0.233 106 D C -0.478 175.896 176.300 0.124 0.000 1.149 106 D CA 0.732 54.692 54.000 -0.066 0.000 0.682 106 D CB -1.227 39.601 40.800 0.046 0.000 1.068 106 D HN 0.089 nan 8.370 nan 0.000 0.429 107 L N 0.000 121.305 121.223 0.135 0.000 2.317 107 L HA 0.585 4.927 4.340 0.003 0.000 0.281 107 L C -1.872 175.141 176.870 0.239 0.000 1.024 107 L CA -1.982 52.969 54.840 0.185 0.000 0.810 107 L CB 1.610 43.782 42.059 0.189 0.000 1.240 107 L HN -0.102 nan 8.230 nan 0.000 0.427 108 P HA 0.161 nan 4.420 nan 0.000 0.280 108 P C -1.138 176.255 177.300 0.155 0.000 1.244 108 P CA -0.372 62.852 63.100 0.206 0.000 0.784 108 P CB 1.578 33.405 31.700 0.211 0.000 0.913 109 M N 4.132 123.830 119.600 0.163 0.000 2.197 109 M HA 0.405 4.887 4.480 0.003 0.000 0.301 109 M C -1.962 174.399 176.300 0.102 0.000 0.987 109 M CA -1.008 54.359 55.300 0.113 0.000 0.921 109 M CB 1.136 33.802 32.600 0.111 0.000 1.569 109 M HN 0.124 nan 8.290 nan 0.000 0.431 110 L N 3.303 124.578 121.223 0.086 0.000 2.365 110 L HA 0.721 5.062 4.340 0.003 0.000 0.273 110 L C -0.554 176.375 176.870 0.098 0.000 1.000 110 L CA -0.048 54.841 54.840 0.082 0.000 0.819 110 L CB 2.183 44.308 42.059 0.110 0.000 1.284 110 L HN 0.748 nan 8.230 nan 0.000 0.418 111 S N 0.930 116.606 115.700 -0.039 0.000 2.579 111 S HA 0.807 5.279 4.470 0.003 0.000 0.272 111 S C 0.036 174.361 174.600 -0.458 0.000 1.141 111 S CA 0.152 58.271 58.200 -0.136 0.000 0.843 111 S CB 1.796 64.912 63.200 -0.141 0.000 1.122 111 S HN 0.675 nan 8.310 nan 0.000 0.468 112 A N 1.980 124.274 122.820 -0.877 0.000 2.387 112 A HA 0.634 4.956 4.320 0.003 0.000 0.234 112 A C 0.895 178.248 177.584 -0.385 0.000 1.253 112 A CA 0.586 52.201 52.037 -0.704 0.000 0.894 112 A CB -0.620 17.807 19.000 -0.955 0.000 0.963 112 A HN 0.970 nan 8.150 nan 0.000 0.508 113 G N -2.729 105.853 108.800 -0.362 0.000 3.234 113 G HA2 0.524 4.486 3.960 0.003 0.000 0.159 113 G HA3 0.524 4.486 3.960 0.003 0.000 0.159 113 G C 0.650 175.289 174.900 -0.435 0.000 1.175 113 G CA -0.051 44.845 45.100 -0.340 0.000 0.900 113 G HN 1.427 nan 8.290 nan 0.000 0.621 114 A N -1.420 121.100 122.820 -0.499 0.000 2.745 114 A HA -0.126 4.195 4.320 0.003 0.000 0.296 114 A C 1.344 178.606 177.584 -0.537 0.000 1.500 114 A CA 1.060 52.628 52.037 -0.782 0.000 0.766 114 A CB -1.600 16.573 19.000 -1.378 0.000 1.030 114 A HN 0.808 nan 8.150 nan 0.000 0.489 115 L N -1.034 119.941 121.223 -0.413 0.000 2.551 115 L HA 0.222 4.564 4.340 0.003 0.000 0.228 115 L C 1.893 178.584 176.870 -0.299 0.000 1.153 115 L CA 1.322 55.860 54.840 -0.503 0.000 0.851 115 L CB -1.633 39.818 42.059 -1.014 0.000 0.959 115 L HN 0.807 nan 8.230 nan 0.000 0.451 116 A N -0.727 122.045 122.820 -0.080 0.000 2.425 116 A HA 0.433 4.755 4.320 0.003 0.000 0.242 116 A C 1.698 179.289 177.584 0.012 0.000 1.077 116 A CA 0.465 52.494 52.037 -0.014 0.000 0.781 116 A CB 0.248 18.973 19.000 -0.458 0.000 1.020 116 A HN 0.316 nan 8.150 nan 0.000 0.494 117 A N 1.715 124.554 122.820 0.030 0.000 1.972 117 A HA 0.062 4.384 4.320 0.003 0.000 0.219 117 A C 2.199 179.730 177.584 -0.088 0.000 1.169 117 A CA 2.180 54.203 52.037 -0.024 0.000 0.635 117 A CB -1.217 17.792 19.000 0.016 0.000 0.810 117 A HN 1.489 nan 8.150 nan 0.000 0.446 118 G N -1.418 107.318 108.800 -0.108 0.000 2.462 118 G HA2 -0.172 3.789 3.960 0.003 0.000 0.220 118 G HA3 -0.172 3.789 3.960 0.003 0.000 0.220 118 G C 1.182 175.953 174.900 -0.214 0.000 1.121 118 G CA 0.880 45.921 45.100 -0.098 0.000 0.758 118 G HN 0.522 nan 8.290 nan 0.000 0.559 119 F N 0.217 119.985 119.950 -0.304 0.000 2.802 119 F HA 0.115 4.644 4.527 0.003 0.000 0.300 119 F C 2.630 178.293 175.800 -0.230 0.000 1.168 119 F CA 0.586 58.300 58.000 -0.478 0.000 1.433 119 F CB 0.144 38.829 39.000 -0.525 0.000 1.115 119 F HN 0.179 nan 8.300 nan 0.000 0.582 120 Q N 0.129 119.853 119.800 -0.127 0.000 2.046 120 Q HA -0.156 4.185 4.340 0.003 0.000 0.200 120 Q C 0.049 175.918 176.000 -0.219 0.000 0.975 120 Q CA 1.113 56.757 55.803 -0.265 0.000 0.836 120 Q CB -0.099 28.358 28.738 -0.468 0.000 0.896 120 Q HN 0.428 nan 8.270 nan 0.000 0.428 121 H N 0.505 119.649 119.070 0.123 0.000 3.160 121 H HA 0.089 4.648 4.556 0.004 0.000 0.257 121 H C -0.240 175.218 175.328 0.217 0.000 1.140 121 H CA 0.204 56.335 56.048 0.140 0.000 1.492 121 H CB 0.414 30.248 29.762 0.122 0.000 1.529 121 H HN 0.086 nan 8.280 nan 0.000 0.490 122 K N 2.308 122.860 120.400 0.253 0.000 2.498 122 K HA 0.017 4.338 4.320 0.003 0.000 0.207 122 K C 0.292 177.043 176.600 0.252 0.000 1.033 122 K CA -0.059 56.405 56.287 0.295 0.000 1.138 122 K CB 0.676 33.366 32.500 0.318 0.000 0.860 122 K HN 0.532 nan 8.250 nan 0.000 0.490 123 D N 0.521 121.038 120.400 0.195 0.000 2.178 123 D HA -0.096 4.545 4.640 0.003 0.000 0.202 123 D C 1.513 177.879 176.300 0.110 0.000 0.974 123 D CA 1.215 55.300 54.000 0.142 0.000 0.841 123 D CB 0.499 41.364 40.800 0.108 0.000 0.953 123 D HN 0.106 nan 8.370 nan 0.000 0.478 124 S N -0.656 115.095 115.700 0.085 0.000 3.517 124 S HA -0.018 4.453 4.470 0.003 0.000 0.173 124 S C 1.561 176.159 174.600 -0.004 0.000 0.785 124 S CA 0.301 58.523 58.200 0.036 0.000 0.932 124 S CB -0.224 62.970 63.200 -0.009 0.000 1.213 124 S HN 0.141 nan 8.310 nan 0.000 0.772 125 E N 0.111 120.219 120.200 -0.153 0.000 2.118 125 E HA -0.180 4.172 4.350 0.003 0.000 0.195 125 E C 0.544 176.974 176.600 -0.284 0.000 0.992 125 E CA 1.484 57.688 56.400 -0.327 0.000 0.804 125 E CB -0.499 28.832 29.700 -0.616 0.000 0.741 125 E HN 0.786 nan 8.360 nan 0.000 0.458 126 Y N 1.690 122.095 120.300 0.174 0.000 2.756 126 Y HA 0.208 4.760 4.550 0.003 0.000 0.300 126 Y C 1.882 177.944 175.900 0.269 0.000 1.113 126 Y CA -0.195 58.039 58.100 0.224 0.000 1.291 126 Y CB 0.567 39.184 38.460 0.262 0.000 1.175 126 Y HN 0.139 nan 8.280 nan 0.000 0.534 127 S N -1.381 114.543 115.700 0.373 0.000 2.442 127 S HA -0.203 4.269 4.470 0.003 0.000 0.236 127 S C 0.682 175.503 174.600 0.368 0.000 1.007 127 S CA 1.214 59.649 58.200 0.392 0.000 0.965 127 S CB -0.382 63.015 63.200 0.329 0.000 0.773 127 S HN 0.506 nan 8.310 nan 0.000 0.504 128 H N 0.227 119.421 119.070 0.208 0.000 2.488 128 H HA 0.584 5.141 4.556 0.002 0.000 0.294 128 H C -0.663 174.792 175.328 0.211 0.000 1.088 128 H CA -0.654 55.494 56.048 0.168 0.000 1.086 128 H CB 0.138 29.966 29.762 0.110 0.000 1.569 128 H HN 0.315 nan 8.280 nan 0.000 0.548 129 L N 1.572 123.010 121.223 0.358 0.000 2.325 129 L HA 0.456 4.798 4.340 0.003 0.000 0.281 129 L C -0.042 176.970 176.870 0.237 0.000 1.004 129 L CA -0.510 54.469 54.840 0.232 0.000 0.823 129 L CB 1.358 43.492 42.059 0.125 0.000 1.236 129 L HN 0.155 nan 8.230 nan 0.000 0.415 130 T N 2.929 117.598 114.554 0.192 0.000 2.797 130 T HA 0.591 4.943 4.350 0.003 0.000 0.279 130 T C -0.175 174.498 174.700 -0.046 0.000 0.991 130 T CA -0.777 61.392 62.100 0.114 0.000 0.979 130 T CB 0.900 69.944 68.868 0.292 0.000 0.943 130 T HN 0.679 nan 8.240 nan 0.000 0.444 131 R N 3.135 123.541 120.500 -0.158 0.000 2.207 131 R HA 0.398 4.740 4.340 0.003 0.000 0.334 131 R C 1.380 177.583 176.300 -0.161 0.000 1.013 131 R CA -0.574 55.404 56.100 -0.203 0.000 0.858 131 R CB 1.486 31.628 30.300 -0.264 0.000 1.094 131 R HN 0.717 nan 8.270 nan 0.000 0.457 132 V N -0.264 119.558 119.914 -0.152 0.000 3.541 132 V HA 0.289 4.411 4.120 0.003 0.000 0.267 132 V C 0.630 176.644 176.094 -0.133 0.000 1.213 132 V CA 0.450 62.695 62.300 -0.092 0.000 1.149 132 V CB 0.060 31.853 31.823 -0.050 0.000 0.822 132 V HN 0.612 nan 8.190 nan 0.000 0.462 133 A N 0.611 123.310 122.820 -0.203 0.000 2.330 133 A HA 0.884 5.205 4.320 0.003 0.000 0.329 133 A C -2.968 174.514 177.584 -0.170 0.000 1.135 133 A CA -2.213 49.704 52.037 -0.200 0.000 0.817 133 A CB 0.873 19.702 19.000 -0.285 0.000 1.269 133 A HN 0.271 nan 8.150 nan 0.000 0.469 134 P HA 0.304 nan 4.420 nan 0.000 0.266 134 P C -0.139 177.122 177.300 -0.064 0.000 1.215 134 P CA 0.356 63.425 63.100 -0.051 0.000 0.763 134 P CB 0.710 32.403 31.700 -0.012 0.000 0.806 135 A N 3.464 126.218 122.820 -0.110 0.000 2.346 135 A HA 0.139 4.461 4.320 0.003 0.000 0.252 135 A C 0.730 178.260 177.584 -0.090 0.000 1.089 135 A CA -0.126 51.789 52.037 -0.204 0.000 0.797 135 A CB -0.317 18.575 19.000 -0.181 0.000 1.047 135 A HN 0.625 nan 8.150 nan 0.000 0.494 136 Y N 0.641 120.947 120.300 0.011 0.000 2.315 136 Y HA -0.221 4.330 4.550 0.002 0.000 0.288 136 Y C 2.578 178.423 175.900 -0.092 0.000 1.154 136 Y CA 1.097 59.182 58.100 -0.024 0.000 1.229 136 Y CB -0.218 38.224 38.460 -0.031 0.000 0.980 136 Y HN 0.696 nan 8.280 nan 0.000 0.540 137 A N 0.295 123.145 122.820 0.050 0.000 1.969 137 A HA -0.157 4.165 4.320 0.003 0.000 0.218 137 A C 2.143 179.702 177.584 -0.042 0.000 1.169 137 A CA 1.209 53.230 52.037 -0.025 0.000 0.635 137 A CB -0.262 18.712 19.000 -0.044 0.000 0.810 137 A HN 0.158 nan 8.150 nan 0.000 0.445 138 K N -0.598 119.806 120.400 0.007 0.000 2.097 138 K HA -0.088 4.233 4.320 0.003 0.000 0.206 138 K C 1.968 178.483 176.600 -0.142 0.000 1.049 138 K CA 1.290 57.624 56.287 0.078 0.000 0.933 138 K CB -0.572 32.077 32.500 0.248 0.000 0.717 138 K HN 0.563 nan 8.250 nan 0.000 0.442 139 M N 0.536 119.944 119.600 -0.320 0.000 2.175 139 M HA -0.069 4.413 4.480 0.003 0.000 0.264 139 M C 1.914 177.870 176.300 -0.574 0.000 1.063 139 M CA 1.695 56.457 55.300 -0.897 0.000 1.119 139 M CB -0.877 31.450 32.600 -0.454 0.000 1.377 139 M HN 0.137 nan 8.290 nan 0.000 0.415 140 G N 0.141 108.743 108.800 -0.329 0.000 2.422 140 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 140 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 140 G C 1.351 176.106 174.900 -0.242 0.000 1.146 140 G CA 0.816 45.740 45.100 -0.293 0.000 0.769 140 G HN 0.620 nan 8.290 nan 0.000 0.547 141 E N -0.487 119.582 120.200 -0.218 0.000 2.106 141 E HA -0.073 4.279 4.350 0.003 0.000 0.192 141 E C 2.371 178.673 176.600 -0.496 0.000 0.984 141 E CA 0.656 56.945 56.400 -0.185 0.000 0.806 141 E CB -0.177 29.525 29.700 0.003 0.000 0.750 141 E HN 0.391 nan 8.360 nan 0.000 0.458 142 M N 0.457 119.605 119.600 -0.754 0.000 2.099 142 M HA -0.152 4.329 4.480 0.003 0.000 0.262 142 M C 1.904 177.787 176.300 -0.694 0.000 1.067 142 M CA 1.503 56.087 55.300 -1.193 0.000 1.124 142 M CB -0.145 31.923 32.600 -0.886 0.000 1.353 142 M HN 0.120 nan 8.290 nan 0.000 0.410 143 M N 0.422 119.739 119.600 -0.471 0.000 2.213 143 M HA -0.173 4.309 4.480 0.003 0.000 0.263 143 M C 2.262 178.507 176.300 -0.093 0.000 1.062 143 M CA 1.186 56.326 55.300 -0.266 0.000 1.105 143 M CB -1.570 30.849 32.600 -0.301 0.000 1.385 143 M HN 0.386 nan 8.290 nan 0.000 0.417 144 L N -0.066 121.100 121.223 -0.096 0.000 2.093 144 L HA -0.151 4.190 4.340 0.003 0.000 0.208 144 L C 2.329 179.106 176.870 -0.155 0.000 1.085 144 L CA 1.716 56.469 54.840 -0.146 0.000 0.755 144 L CB -0.607 41.382 42.059 -0.116 0.000 0.904 144 L HN 0.257 nan 8.230 nan 0.000 0.435 145 A N -0.302 122.375 122.820 -0.239 0.000 1.929 145 A HA -0.212 4.110 4.320 0.003 0.000 0.216 145 A C 2.108 179.511 177.584 -0.302 0.000 1.176 145 A CA 1.404 53.338 52.037 -0.171 0.000 0.628 145 A CB -0.583 18.353 19.000 -0.105 0.000 0.816 145 A HN 0.445 nan 8.150 nan 0.000 0.444 146 L N -1.676 119.243 121.223 -0.506 0.000 2.056 146 L HA -0.022 4.319 4.340 0.003 0.000 0.207 146 L C 2.099 178.789 176.870 -0.299 0.000 1.078 146 L CA 1.871 56.266 54.840 -0.741 0.000 0.749 146 L CB -0.732 40.956 42.059 -0.618 0.000 0.901 146 L HN 0.301 nan 8.230 nan 0.000 0.433 147 F N 0.210 119.998 119.950 -0.269 0.000 2.134 147 F HA -0.133 4.396 4.527 0.003 0.000 0.299 147 F C 2.591 178.261 175.800 -0.217 0.000 1.097 147 F CA 1.234 59.159 58.000 -0.126 0.000 1.264 147 F CB -0.541 38.421 39.000 -0.063 0.000 1.001 147 F HN 0.058 nan 8.300 nan 0.000 0.479 148 R N -0.786 119.696 120.500 -0.031 0.000 2.096 148 R HA -0.189 4.153 4.340 0.003 0.000 0.235 148 R C 2.240 178.403 176.300 -0.229 0.000 1.127 148 R CA 1.331 57.387 56.100 -0.074 0.000 0.968 148 R CB -1.373 28.906 30.300 -0.036 0.000 0.861 148 R HN 0.436 nan 8.270 nan 0.000 0.440 149 H N 0.285 119.114 119.070 -0.402 0.000 2.387 149 H HA -0.111 4.446 4.556 0.002 0.000 0.299 149 H C 0.879 175.694 175.328 -0.855 0.000 1.090 149 H CA 1.632 57.354 56.048 -0.543 0.000 1.332 149 H CB 0.164 29.609 29.762 -0.528 0.000 1.386 149 H HN 0.367 nan 8.280 nan 0.000 0.516 150 H N -1.385 117.223 119.070 -0.771 0.000 2.553 150 H HA 0.100 4.657 4.556 0.002 0.000 0.265 150 H C -0.057 174.797 175.328 -0.790 0.000 0.964 150 H CA 0.593 56.020 56.048 -1.034 0.000 1.156 150 H CB 0.281 28.829 29.762 -2.024 0.000 1.411 150 H HN 0.551 nan 8.280 nan 0.000 0.558 151 H N -2.952 115.957 119.070 -0.268 0.000 2.969 151 H HA -0.157 4.401 4.556 0.002 0.000 0.269 151 H C -0.734 174.641 175.328 0.078 0.000 1.230 151 H CA -0.054 55.945 56.048 -0.080 0.000 1.123 151 H CB -1.543 28.186 29.762 -0.055 0.000 1.289 151 H HN 0.348 nan 8.280 nan 0.000 0.364 152 W N 1.091 122.386 121.300 -0.008 0.000 2.316 152 W HA 0.433 5.094 4.660 0.002 0.000 0.321 152 W C 1.061 177.642 176.519 0.103 0.000 1.203 152 W CA -0.136 57.153 57.345 -0.094 0.000 1.214 152 W CB 0.856 29.958 29.460 -0.596 0.000 1.169 152 W HN 0.213 nan 8.180 nan 0.000 0.561 153 S N 1.217 117.122 115.700 0.341 0.000 2.787 153 S HA 0.385 4.856 4.470 0.003 0.000 0.255 153 S C 0.182 174.919 174.600 0.228 0.000 1.051 153 S CA -0.538 57.803 58.200 0.235 0.000 1.124 153 S CB 0.575 63.850 63.200 0.125 0.000 1.104 153 S HN 0.470 nan 8.310 nan 0.000 0.623 154 R N 0.470 121.157 120.500 0.311 0.000 2.725 154 R HA 0.871 5.212 4.340 0.003 0.000 0.277 154 R C -1.402 175.129 176.300 0.386 0.000 0.987 154 R CA -0.492 55.791 56.100 0.305 0.000 0.901 154 R CB 2.217 32.631 30.300 0.190 0.000 1.207 154 R HN 0.265 nan 8.270 nan 0.000 0.463 155 A N 0.859 123.893 122.820 0.356 0.000 2.606 155 A HA 0.799 5.121 4.320 0.003 0.000 0.293 155 A C -1.644 176.052 177.584 0.187 0.000 1.082 155 A CA -0.675 51.545 52.037 0.304 0.000 0.685 155 A CB 1.962 21.224 19.000 0.437 0.000 1.284 155 A HN 0.727 nan 8.150 nan 0.000 0.408 156 A N 1.141 124.041 122.820 0.134 0.000 2.292 156 A HA 0.703 5.025 4.320 0.003 0.000 0.319 156 A C -0.707 176.946 177.584 0.115 0.000 1.206 156 A CA -0.344 51.761 52.037 0.114 0.000 0.835 156 A CB 0.208 19.257 19.000 0.082 0.000 1.164 156 A HN 0.816 nan 8.150 nan 0.000 0.505 157 L N 3.194 124.492 121.223 0.126 0.000 2.272 157 L HA 0.538 4.879 4.340 0.003 0.000 0.289 157 L C -0.935 176.084 176.870 0.248 0.000 1.032 157 L CA -0.698 54.234 54.840 0.152 0.000 0.810 157 L CB 1.514 43.643 42.059 0.117 0.000 1.205 157 L HN 0.402 nan 8.230 nan 0.000 0.422 158 V N 4.617 124.695 119.914 0.274 0.000 2.447 158 V HA 0.473 4.594 4.120 0.003 0.000 0.292 158 V C -0.972 175.329 176.094 0.344 0.000 1.021 158 V CA -0.593 61.883 62.300 0.293 0.000 0.850 158 V CB 1.359 33.331 31.823 0.249 0.000 1.005 158 V HN 0.646 nan 8.190 nan 0.000 0.426 159 Y N 1.846 122.259 120.300 0.189 0.000 2.625 159 Y HA 0.796 5.347 4.550 0.002 0.000 0.338 159 Y C -0.217 175.425 175.900 -0.431 0.000 1.123 159 Y CA -1.291 56.803 58.100 -0.010 0.000 1.046 159 Y CB 1.734 40.157 38.460 -0.062 0.000 1.299 159 Y HN 0.383 nan 8.280 nan 0.000 0.464 160 S N 1.328 116.757 115.700 -0.453 0.000 2.513 160 S HA 0.312 4.783 4.470 0.003 0.000 0.276 160 S C -1.184 173.303 174.600 -0.189 0.000 1.254 160 S CA -0.343 57.359 58.200 -0.830 0.000 1.053 160 S CB 0.257 63.146 63.200 -0.518 0.000 0.958 160 S HN 0.724 nan 8.310 nan 0.000 0.491 161 D N 2.811 123.071 120.400 -0.232 0.000 2.440 161 D HA 0.247 4.889 4.640 0.003 0.000 0.252 161 D C 0.066 176.312 176.300 -0.090 0.000 1.180 161 D CA -0.651 53.333 54.000 -0.027 0.000 0.894 161 D CB 1.192 42.015 40.800 0.038 0.000 1.111 161 D HN 0.648 nan 8.370 nan 0.000 0.544 162 D N 2.428 122.804 120.400 -0.039 0.000 2.349 162 D HA -0.056 4.585 4.640 0.003 0.000 0.224 162 D C 0.499 176.783 176.300 -0.026 0.000 1.029 162 D CA 0.003 53.989 54.000 -0.023 0.000 0.879 162 D CB 0.148 40.962 40.800 0.022 0.000 0.906 162 D HN 0.172 nan 8.370 nan 0.000 0.528 163 K N -1.088 119.279 120.400 -0.056 0.000 3.349 163 K HA -0.186 4.135 4.320 0.003 0.000 0.310 163 K C 0.475 177.057 176.600 -0.030 0.000 1.267 163 K CA 0.847 57.087 56.287 -0.078 0.000 0.920 163 K CB -1.930 30.515 32.500 -0.091 0.000 1.240 163 K HN 0.390 nan 8.250 nan 0.000 0.453 164 L N -0.457 120.792 121.223 0.045 0.000 3.277 164 L HA 0.130 4.471 4.340 0.003 0.000 0.178 164 L C 1.954 178.970 176.870 0.242 0.000 1.384 164 L CA -0.209 54.681 54.840 0.084 0.000 1.254 164 L CB -0.245 41.863 42.059 0.081 0.000 1.593 164 L HN -0.011 nan 8.230 nan 0.000 0.748 165 E N 0.172 120.537 120.200 0.275 0.000 2.299 165 E HA 0.017 4.369 4.350 0.003 0.000 0.193 165 E C -0.092 176.783 176.600 0.458 0.000 0.998 165 E CA -0.095 56.543 56.400 0.398 0.000 0.851 165 E CB 0.290 30.199 29.700 0.350 0.000 0.795 165 E HN 0.188 nan 8.360 nan 0.000 0.492 166 R N 0.900 121.580 120.500 0.299 0.000 3.502 166 R HA -0.221 4.120 4.340 0.003 0.000 0.266 166 R C 0.323 176.801 176.300 0.297 0.000 1.077 166 R CA 0.334 56.554 56.100 0.200 0.000 0.718 166 R CB -2.010 28.276 30.300 -0.023 0.000 1.120 166 R HN 0.292 nan 8.270 nan 0.000 0.457 167 N N 0.292 119.195 118.700 0.339 0.000 2.061 167 N HA -0.166 4.576 4.740 0.003 0.000 0.193 167 N C 1.592 177.185 175.510 0.139 0.000 1.030 167 N CA 1.835 55.098 53.050 0.354 0.000 0.856 167 N CB -0.325 38.380 38.487 0.363 0.000 1.023 167 N HN 0.424 nan 8.380 nan 0.000 0.424 168 c N 0.138 118.785 118.600 0.077 0.000 2.446 168 c HA -0.044 4.527 4.570 0.003 0.000 0.279 168 c C 2.554 176.487 174.090 -0.260 0.000 1.366 168 c CA -0.318 55.983 56.329 -0.047 0.000 1.763 168 c CB -1.326 41.220 42.510 0.060 0.000 1.929 168 c HN 0.494 nan 8.230 nan 0.000 0.509 169 Y N 0.416 120.510 120.300 -0.343 0.000 2.163 169 Y HA -0.136 4.415 4.550 0.002 0.000 0.288 169 Y C 1.969 177.511 175.900 -0.596 0.000 1.136 169 Y CA 1.733 59.424 58.100 -0.682 0.000 1.147 169 Y CB -0.597 37.576 38.460 -0.477 0.000 0.987 169 Y HN 0.252 nan 8.280 nan 0.000 0.509 170 F N 0.492 120.180 119.950 -0.438 0.000 2.234 170 F HA -0.153 4.375 4.527 0.002 0.000 0.299 170 F C 2.465 177.826 175.800 -0.731 0.000 1.087 170 F CA 1.755 59.487 58.000 -0.446 0.000 1.340 170 F CB -1.154 37.860 39.000 0.024 0.000 1.031 170 F HN 0.027 nan 8.300 nan 0.000 0.500 171 T N 0.479 114.520 114.554 -0.856 0.000 2.674 171 T HA -0.122 4.230 4.350 0.003 0.000 0.265 171 T C 2.179 176.505 174.700 -0.624 0.000 1.039 171 T CA 1.104 62.514 62.100 -1.151 0.000 1.150 171 T CB -0.476 67.951 68.868 -0.734 0.000 0.864 171 T HN 0.153 nan 8.240 nan 0.000 0.427 172 L N 0.954 121.824 121.223 -0.589 0.000 2.376 172 L HA 0.035 4.377 4.340 0.003 0.000 0.219 172 L C 2.634 179.210 176.870 -0.489 0.000 1.133 172 L CA 0.977 55.510 54.840 -0.511 0.000 0.816 172 L CB -0.564 41.178 42.059 -0.529 0.000 0.933 172 L HN 0.438 nan 8.230 nan 0.000 0.449 173 E N 0.842 120.702 120.200 -0.565 0.000 2.150 173 E HA -0.164 4.188 4.350 0.003 0.000 0.193 173 E C 2.152 178.630 176.600 -0.204 0.000 0.985 173 E CA 1.061 57.214 56.400 -0.411 0.000 0.814 173 E CB -0.003 29.408 29.700 -0.481 0.000 0.752 173 E HN 0.424 nan 8.360 nan 0.000 0.466 174 G N 0.482 109.170 108.800 -0.187 0.000 2.422 174 G HA2 -0.217 3.744 3.960 0.003 0.000 0.218 174 G HA3 -0.217 3.744 3.960 0.003 0.000 0.218 174 G C 1.599 176.379 174.900 -0.200 0.000 1.146 174 G CA 0.906 45.945 45.100 -0.103 0.000 0.769 174 G HN 0.228 nan 8.290 nan 0.000 0.547 175 V N 0.170 119.889 119.914 -0.325 0.000 2.323 175 V HA -0.114 4.007 4.120 0.003 0.000 0.244 175 V C 2.353 178.137 176.094 -0.517 0.000 1.041 175 V CA 2.108 64.080 62.300 -0.547 0.000 1.025 175 V CB -0.602 30.783 31.823 -0.731 0.000 0.656 175 V HN 0.566 nan 8.190 nan 0.000 0.451 176 H N 0.492 119.310 119.070 -0.420 0.000 2.319 176 H HA -0.166 4.392 4.556 0.002 0.000 0.299 176 H C 2.339 177.584 175.328 -0.138 0.000 1.092 176 H CA 2.212 58.096 56.048 -0.274 0.000 1.302 176 H CB 0.040 29.664 29.762 -0.229 0.000 1.373 176 H HN 0.359 nan 8.280 nan 0.000 0.497 177 E N -0.115 120.012 120.200 -0.121 0.000 2.023 177 E HA -0.162 4.190 4.350 0.003 0.000 0.196 177 E C 2.524 179.065 176.600 -0.097 0.000 1.003 177 E CA 1.552 57.895 56.400 -0.095 0.000 0.809 177 E CB -0.387 29.296 29.700 -0.028 0.000 0.755 177 E HN 0.366 nan 8.360 nan 0.000 0.449 178 V N 1.000 120.874 119.914 -0.067 0.000 2.255 178 V HA -0.259 3.863 4.120 0.003 0.000 0.247 178 V C 2.248 178.387 176.094 0.076 0.000 1.051 178 V CA 1.848 64.148 62.300 0.001 0.000 1.018 178 V CB -0.745 31.084 31.823 0.010 0.000 0.641 178 V HN 0.224 nan 8.190 nan 0.000 0.445 179 F N -0.440 119.360 119.950 -0.250 0.000 2.095 179 F HA -0.226 4.302 4.527 0.002 0.000 0.298 179 F C 2.871 178.531 175.800 -0.234 0.000 1.104 179 F CA 1.173 59.018 58.000 -0.258 0.000 1.232 179 F CB -0.209 38.608 39.000 -0.304 0.000 0.987 179 F HN 0.156 nan 8.300 nan 0.000 0.475 180 Q N 0.409 120.134 119.800 -0.126 0.000 2.084 180 Q HA -0.241 4.100 4.340 0.003 0.000 0.202 180 Q C 1.974 177.923 176.000 -0.085 0.000 0.978 180 Q CA 1.400 57.101 55.803 -0.169 0.000 0.844 180 Q CB -0.740 27.808 28.738 -0.316 0.000 0.898 180 Q HN 0.528 nan 8.270 nan 0.000 0.426 181 E N 0.563 120.721 120.200 -0.070 0.000 2.097 181 E HA -0.238 4.114 4.350 0.003 0.000 0.196 181 E C 1.514 178.093 176.600 -0.036 0.000 1.000 181 E CA 1.324 57.702 56.400 -0.037 0.000 0.804 181 E CB 0.127 29.813 29.700 -0.024 0.000 0.740 181 E HN 0.165 nan 8.360 nan 0.000 0.454 182 E N -1.143 119.026 120.200 -0.052 0.000 2.435 182 E HA 0.011 4.363 4.350 0.003 0.000 0.195 182 E C 0.779 177.336 176.600 -0.072 0.000 1.029 182 E CA 0.855 57.213 56.400 -0.070 0.000 0.865 182 E CB 0.367 29.995 29.700 -0.119 0.000 0.833 182 E HN 0.411 nan 8.360 nan 0.000 0.510 183 G N 0.031 108.793 108.800 -0.062 0.000 2.131 183 G HA2 -0.227 3.734 3.960 0.003 0.000 0.223 183 G HA3 -0.227 3.734 3.960 0.003 0.000 0.223 183 G C -0.041 174.837 174.900 -0.037 0.000 0.990 183 G CA 0.219 45.296 45.100 -0.038 0.000 0.671 183 G HN 0.184 nan 8.290 nan 0.000 0.521 184 L N 1.184 122.353 121.223 -0.090 0.000 2.350 184 L HA 0.418 4.760 4.340 0.003 0.000 0.275 184 L C 0.968 177.870 176.870 0.054 0.000 1.099 184 L CA -0.992 53.797 54.840 -0.084 0.000 0.808 184 L CB 1.061 42.877 42.059 -0.406 0.000 1.149 184 L HN 0.296 nan 8.230 nan 0.000 0.442 185 H N 2.453 121.547 119.070 0.041 0.000 2.548 185 H HA 0.300 4.857 4.556 0.002 0.000 0.331 185 H C -0.996 174.415 175.328 0.138 0.000 1.093 185 H CA -0.214 55.881 56.048 0.079 0.000 1.367 185 H CB 1.448 31.248 29.762 0.063 0.000 1.455 185 H HN 0.703 nan 8.280 nan 0.000 0.519 186 T N 1.842 116.075 114.554 -0.537 0.000 2.886 186 T HA 0.419 4.771 4.350 0.003 0.000 0.292 186 T C -0.490 173.993 174.700 -0.360 0.000 1.012 186 T CA -1.032 60.928 62.100 -0.234 0.000 0.982 186 T CB 1.370 70.240 68.868 0.003 0.000 1.018 186 T HN 0.425 nan 8.240 nan 0.000 0.451 187 S N 2.640 118.318 115.700 -0.038 0.000 2.541 187 S HA 0.628 5.099 4.470 0.003 0.000 0.283 187 S C -0.118 174.537 174.600 0.092 0.000 1.196 187 S CA -0.881 57.368 58.200 0.082 0.000 1.062 187 S CB 0.307 63.616 63.200 0.182 0.000 1.009 187 S HN 0.624 nan 8.310 nan 0.000 0.502 188 I N 3.137 123.765 120.570 0.098 0.000 2.404 188 I HA 0.378 4.549 4.170 0.003 0.000 0.293 188 I C -0.928 175.269 176.117 0.134 0.000 0.992 188 I CA -0.600 60.767 61.300 0.111 0.000 1.149 188 I CB 1.060 39.093 38.000 0.054 0.000 1.315 188 I HN 0.704 nan 8.210 nan 0.000 0.446 189 Y N 5.330 125.614 120.300 -0.028 0.000 2.315 189 Y HA 0.440 4.992 4.550 0.003 0.000 0.324 189 Y C -0.305 175.442 175.900 -0.255 0.000 1.062 189 Y CA -0.472 57.585 58.100 -0.073 0.000 1.159 189 Y CB 1.515 39.972 38.460 -0.005 0.000 1.145 189 Y HN 0.665 nan 8.280 nan 0.000 0.442 190 S N 5.181 120.506 115.700 -0.625 0.000 2.607 190 S HA 0.915 5.386 4.470 0.003 0.000 0.303 190 S C -1.084 173.289 174.600 -0.378 0.000 1.086 190 S CA -0.572 57.195 58.200 -0.722 0.000 0.995 190 S CB 2.149 64.866 63.200 -0.805 0.000 1.084 190 S HN 0.685 nan 8.310 nan 0.000 0.507 191 F N -1.426 118.322 119.950 -0.336 0.000 2.741 191 F HA 0.704 5.233 4.527 0.003 0.000 0.313 191 F C -1.578 174.165 175.800 -0.094 0.000 1.153 191 F CA -1.122 56.770 58.000 -0.180 0.000 0.931 191 F CB 0.825 39.794 39.000 -0.051 0.000 1.335 191 F HN 0.516 nan 8.300 nan 0.000 0.460 192 D N 1.581 122.002 120.400 0.034 0.000 2.427 192 D HA 0.155 4.796 4.640 0.003 0.000 0.226 192 D C 0.711 177.093 176.300 0.137 0.000 1.076 192 D CA -0.153 53.829 54.000 -0.031 0.000 0.849 192 D CB 1.309 42.108 40.800 -0.001 0.000 1.052 192 D HN 0.849 nan 8.370 nan 0.000 0.515 193 E N 1.388 121.637 120.200 0.082 0.000 2.409 193 E HA -0.125 4.226 4.350 0.003 0.000 0.198 193 E C 0.684 177.370 176.600 0.143 0.000 1.024 193 E CA 0.706 57.259 56.400 0.255 0.000 0.861 193 E CB -0.040 29.802 29.700 0.237 0.000 0.788 193 E HN 0.207 nan 8.360 nan 0.000 0.521 194 T N 0.405 115.008 114.554 0.082 0.000 3.118 194 T HA 0.024 4.376 4.350 0.003 0.000 0.260 194 T C 0.243 174.979 174.700 0.059 0.000 1.139 194 T CA 0.503 62.639 62.100 0.060 0.000 1.085 194 T CB 0.144 69.035 68.868 0.038 0.000 0.934 194 T HN 0.043 nan 8.240 nan 0.000 0.518 195 K N 1.455 121.901 120.400 0.077 0.000 2.258 195 K HA 0.380 4.702 4.320 0.003 0.000 0.236 195 K C -0.658 175.985 176.600 0.072 0.000 1.008 195 K CA -0.940 55.386 56.287 0.064 0.000 0.869 195 K CB 0.607 33.142 32.500 0.058 0.000 1.171 195 K HN -0.089 nan 8.250 nan 0.000 0.447 196 D N 1.455 121.884 120.400 0.049 0.000 2.533 196 D HA 0.023 4.664 4.640 0.003 0.000 0.236 196 D C 0.091 176.416 176.300 0.041 0.000 1.137 196 D CA 0.392 54.416 54.000 0.039 0.000 0.867 196 D CB 0.274 41.089 40.800 0.025 0.000 1.170 196 D HN 0.190 nan 8.370 nan 0.000 0.474 197 L N 2.053 123.291 121.223 0.025 0.000 2.350 197 L HA 0.172 4.513 4.340 0.003 0.000 0.275 197 L C 0.855 177.700 176.870 -0.042 0.000 1.099 197 L CA -0.371 54.460 54.840 -0.015 0.000 0.808 197 L CB 0.745 42.775 42.059 -0.049 0.000 1.149 197 L HN 0.240 nan 8.230 nan 0.000 0.442 198 D N 2.956 123.317 120.400 -0.065 0.000 2.772 198 D HA 0.194 4.835 4.640 0.003 0.000 0.273 198 D C 1.104 177.339 176.300 -0.109 0.000 1.233 198 D CA -0.202 53.766 54.000 -0.054 0.000 0.984 198 D CB 0.443 41.235 40.800 -0.014 0.000 1.000 198 D HN 0.428 nan 8.370 nan 0.000 0.514 199 L N 0.723 121.870 121.223 -0.126 0.000 2.129 199 L HA -0.202 4.140 4.340 0.003 0.000 0.212 199 L C 2.230 179.001 176.870 -0.164 0.000 1.087 199 L CA 1.192 55.933 54.840 -0.166 0.000 0.757 199 L CB -0.207 41.779 42.059 -0.123 0.000 0.896 199 L HN 0.275 nan 8.230 nan 0.000 0.434 200 E N 0.598 120.736 120.200 -0.103 0.000 2.051 200 E HA -0.270 4.081 4.350 0.003 0.000 0.192 200 E C 1.741 178.254 176.600 -0.145 0.000 0.991 200 E CA 1.813 58.157 56.400 -0.093 0.000 0.799 200 E CB -0.132 29.559 29.700 -0.015 0.000 0.748 200 E HN 0.415 nan 8.360 nan 0.000 0.449 201 D N -0.554 119.782 120.400 -0.108 0.000 2.117 201 D HA -0.103 4.539 4.640 0.003 0.000 0.198 201 D C 1.939 178.099 176.300 -0.234 0.000 0.982 201 D CA 1.487 55.430 54.000 -0.096 0.000 0.828 201 D CB -0.119 40.685 40.800 0.008 0.000 0.967 201 D HN 0.320 nan 8.370 nan 0.000 0.464 202 I N -0.242 120.145 120.570 -0.305 0.000 2.099 202 I HA -0.271 3.901 4.170 0.003 0.000 0.239 202 I C 2.394 178.219 176.117 -0.486 0.000 1.066 202 I CA 0.806 61.773 61.300 -0.555 0.000 1.324 202 I CB -0.381 37.344 38.000 -0.459 0.000 1.037 202 I HN -0.008 nan 8.210 nan 0.000 0.401 203 V N 0.689 120.379 119.914 -0.373 0.000 2.407 203 V HA -0.245 3.877 4.120 0.003 0.000 0.248 203 V C 2.530 178.401 176.094 -0.371 0.000 1.055 203 V CA 1.759 63.833 62.300 -0.377 0.000 1.049 203 V CB -0.789 30.749 31.823 -0.476 0.000 0.662 203 V HN 0.361 nan 8.190 nan 0.000 0.455 204 R N -0.110 120.191 120.500 -0.331 0.000 2.090 204 R HA -0.074 4.268 4.340 0.003 0.000 0.228 204 R C 2.260 178.455 176.300 -0.174 0.000 1.110 204 R CA 1.155 57.123 56.100 -0.221 0.000 0.973 204 R CB -0.354 29.862 30.300 -0.141 0.000 0.869 204 R HN 0.565 nan 8.270 nan 0.000 0.440 205 N N 0.805 119.359 118.700 -0.244 0.000 2.120 205 N HA -0.119 4.622 4.740 0.003 0.000 0.188 205 N C 1.868 177.271 175.510 -0.178 0.000 1.024 205 N CA 1.165 54.082 53.050 -0.221 0.000 0.852 205 N CB 0.013 38.230 38.487 -0.449 0.000 1.003 205 N HN 0.188 nan 8.380 nan 0.000 0.424 206 I N 1.327 121.760 120.570 -0.229 0.000 2.202 206 I HA -0.261 3.911 4.170 0.003 0.000 0.242 206 I C 2.611 178.717 176.117 -0.018 0.000 1.091 206 I CA 0.945 62.173 61.300 -0.120 0.000 1.368 206 I CB -0.257 37.659 38.000 -0.140 0.000 1.058 206 I HN 0.160 nan 8.210 nan 0.000 0.410 207 Q N 0.570 120.324 119.800 -0.077 0.000 2.197 207 Q HA -0.235 4.106 4.340 0.003 0.000 0.207 207 Q C 1.953 178.002 176.000 0.082 0.000 0.984 207 Q CA 1.947 57.762 55.803 0.020 0.000 0.869 207 Q CB -0.067 28.631 28.738 -0.066 0.000 0.906 207 Q HN 0.593 nan 8.270 nan 0.000 0.426 208 A N -0.842 121.990 122.820 0.020 0.000 2.308 208 A HA 0.064 4.386 4.320 0.003 0.000 0.217 208 A C 1.688 179.287 177.584 0.025 0.000 1.216 208 A CA 0.634 52.684 52.037 0.021 0.000 0.864 208 A CB 0.162 19.166 19.000 0.007 0.000 0.902 208 A HN 0.452 nan 8.150 nan 0.000 0.499 209 S N -1.092 114.629 115.700 0.034 0.000 2.783 209 S HA 0.371 4.842 4.470 0.003 0.000 0.205 209 S C 0.389 175.008 174.600 0.032 0.000 0.910 209 S CA 0.240 58.468 58.200 0.047 0.000 0.861 209 S CB 0.031 63.272 63.200 0.069 0.000 0.830 209 S HN 0.200 nan 8.310 nan 0.000 0.630 210 E N -0.785 119.430 120.200 0.025 0.000 2.416 210 E HA 0.602 4.953 4.350 0.003 0.000 0.273 210 E C 0.208 176.730 176.600 -0.130 0.000 0.935 210 E CA -0.723 55.657 56.400 -0.033 0.000 0.784 210 E CB 1.379 31.094 29.700 0.026 0.000 1.301 210 E HN 0.023 nan 8.360 nan 0.000 0.454 211 R N 0.039 120.365 120.500 -0.289 0.000 2.173 211 R HA 0.218 4.559 4.340 0.003 0.000 0.208 211 R C 0.019 176.030 176.300 -0.480 0.000 1.035 211 R CA 0.288 56.066 56.100 -0.536 0.000 1.004 211 R CB 0.062 30.014 30.300 -0.580 0.000 0.917 211 R HN 0.215 nan 8.270 nan 0.000 0.462 212 V N 2.123 121.792 119.914 -0.408 0.000 2.370 212 V HA 0.277 4.398 4.120 0.003 0.000 0.279 212 V C -0.107 175.921 176.094 -0.111 0.000 1.029 212 V CA -0.697 61.361 62.300 -0.404 0.000 0.870 212 V CB 1.998 33.453 31.823 -0.613 0.000 0.984 212 V HN -0.228 nan 8.190 nan 0.000 0.451 213 V N 6.668 126.531 119.914 -0.085 0.000 2.409 213 V HA 0.518 4.639 4.120 0.003 0.000 0.291 213 V C -0.215 176.008 176.094 0.216 0.000 1.020 213 V CA -0.452 61.864 62.300 0.026 0.000 0.848 213 V CB 1.771 33.522 31.823 -0.120 0.000 0.990 213 V HN 0.678 nan 8.190 nan 0.000 0.430 214 I N 6.045 126.736 120.570 0.201 0.000 2.339 214 I HA 0.535 4.707 4.170 0.003 0.000 0.290 214 I C -0.157 176.064 176.117 0.174 0.000 0.994 214 I CA -0.098 61.321 61.300 0.199 0.000 1.191 214 I CB 1.345 39.367 38.000 0.037 0.000 1.343 214 I HN 0.476 nan 8.210 nan 0.000 0.458 215 M N 5.872 125.594 119.600 0.203 0.000 2.602 215 M HA 0.559 5.041 4.480 0.003 0.000 0.312 215 M C -1.076 175.321 176.300 0.161 0.000 1.181 215 M CA -0.611 54.810 55.300 0.203 0.000 0.910 215 M CB 2.686 35.418 32.600 0.219 0.000 1.723 215 M HN 0.566 nan 8.290 nan 0.000 0.459 216 c N 2.245 120.952 118.600 0.178 0.000 2.607 216 c HA 0.972 5.543 4.570 0.003 0.000 0.350 216 c C -1.182 173.003 174.090 0.158 0.000 1.101 216 c CA 0.087 56.495 56.329 0.132 0.000 1.282 216 c CB 0.206 42.747 42.510 0.051 0.000 1.825 216 c HN 1.069 nan 8.230 nan 0.000 0.460 217 A N 3.598 126.509 122.820 0.151 0.000 2.515 217 A HA 0.801 5.123 4.320 0.003 0.000 0.292 217 A C -0.269 177.404 177.584 0.149 0.000 1.065 217 A CA 0.225 52.353 52.037 0.151 0.000 0.641 217 A CB 0.289 19.440 19.000 0.252 0.000 1.306 217 A HN 2.153 nan 8.150 nan 0.000 0.441 218 S N 0.411 116.195 115.700 0.141 0.000 2.559 218 S HA 0.260 4.731 4.470 0.003 0.000 0.282 218 S C 1.359 176.037 174.600 0.131 0.000 1.336 218 S CA 0.508 58.786 58.200 0.129 0.000 1.037 218 S CB 0.559 63.826 63.200 0.111 0.000 0.853 218 S HN 2.089 nan 8.310 nan 0.000 0.523 219 S N 0.903 116.677 115.700 0.123 0.000 2.419 219 S HA -0.145 4.326 4.470 0.003 0.000 0.233 219 S C 1.020 175.696 174.600 0.127 0.000 1.016 219 S CA 1.155 59.433 58.200 0.130 0.000 0.974 219 S CB -0.609 62.665 63.200 0.124 0.000 0.786 219 S HN 0.792 nan 8.310 nan 0.000 0.492 220 D N 1.368 121.830 120.400 0.104 0.000 2.234 220 D HA 0.028 4.670 4.640 0.003 0.000 0.205 220 D C 1.880 178.234 176.300 0.091 0.000 0.962 220 D CA 1.169 55.223 54.000 0.090 0.000 0.855 220 D CB -0.584 40.258 40.800 0.069 0.000 0.951 220 D HN 0.413 nan 8.370 nan 0.000 0.500 221 T N 0.779 115.401 114.554 0.113 0.000 2.821 221 T HA -0.022 4.330 4.350 0.003 0.000 0.267 221 T C 2.175 176.936 174.700 0.101 0.000 1.046 221 T CA 0.413 62.591 62.100 0.129 0.000 1.139 221 T CB 0.000 68.999 68.868 0.219 0.000 0.871 221 T HN 0.114 nan 8.240 nan 0.000 0.454 222 I N 0.516 121.152 120.570 0.110 0.000 2.252 222 I HA -0.104 4.067 4.170 0.003 0.000 0.245 222 I C 2.715 178.859 176.117 0.046 0.000 1.102 222 I CA 1.057 62.396 61.300 0.064 0.000 1.385 222 I CB -0.210 37.828 38.000 0.063 0.000 1.064 222 I HN 0.081 nan 8.210 nan 0.000 0.414 223 R N 0.334 120.915 120.500 0.135 0.000 2.091 223 R HA -0.166 4.176 4.340 0.003 0.000 0.238 223 R C 2.398 178.733 176.300 0.059 0.000 1.136 223 R CA 1.835 58.055 56.100 0.200 0.000 0.959 223 R CB -0.107 30.297 30.300 0.173 0.000 0.856 223 R HN 0.202 nan 8.270 nan 0.000 0.437 224 S N 0.502 116.208 115.700 0.009 0.000 2.356 224 S HA -0.100 4.372 4.470 0.003 0.000 0.223 224 S C 1.837 176.388 174.600 -0.082 0.000 1.032 224 S CA 1.148 59.319 58.200 -0.048 0.000 1.005 224 S CB -0.144 63.031 63.200 -0.042 0.000 0.867 224 S HN 0.248 nan 8.310 nan 0.000 0.449 225 I N 1.752 122.268 120.570 -0.091 0.000 2.127 225 I HA -0.157 4.014 4.170 0.003 0.000 0.241 225 I C 2.247 178.246 176.117 -0.196 0.000 1.075 225 I CA 1.429 62.641 61.300 -0.147 0.000 1.334 225 I CB -1.169 36.751 38.000 -0.133 0.000 1.040 225 I HN 0.330 nan 8.210 nan 0.000 0.405 226 M N 0.054 119.524 119.600 -0.217 0.000 2.202 226 M HA -0.170 4.312 4.480 0.003 0.000 0.262 226 M C 2.433 178.637 176.300 -0.160 0.000 1.063 226 M CA 1.514 56.633 55.300 -0.302 0.000 1.097 226 M CB -1.168 31.291 32.600 -0.236 0.000 1.382 226 M HN 0.239 nan 8.290 nan 0.000 0.413 227 L N -1.095 120.074 121.223 -0.090 0.000 2.044 227 L HA -0.151 4.191 4.340 0.003 0.000 0.205 227 L C 2.453 179.320 176.870 -0.004 0.000 1.075 227 L CA 0.697 55.502 54.840 -0.058 0.000 0.747 227 L CB -0.604 41.391 42.059 -0.108 0.000 0.903 227 L HN 0.048 nan 8.230 nan 0.000 0.435 228 V N 0.048 119.941 119.914 -0.034 0.000 2.427 228 V HA -0.247 3.875 4.120 0.003 0.000 0.248 228 V C 2.726 178.868 176.094 0.080 0.000 1.051 228 V CA 1.656 63.975 62.300 0.032 0.000 1.048 228 V CB -0.789 31.017 31.823 -0.028 0.000 0.666 228 V HN 0.461 nan 8.190 nan 0.000 0.456 229 A N -0.522 122.263 122.820 -0.059 0.000 1.933 229 A HA -0.304 4.017 4.320 0.003 0.000 0.218 229 A C 2.096 179.695 177.584 0.025 0.000 1.175 229 A CA 2.270 54.259 52.037 -0.079 0.000 0.628 229 A CB -0.830 18.028 19.000 -0.237 0.000 0.814 229 A HN 0.701 nan 8.150 nan 0.000 0.444 230 H N -0.208 118.807 119.070 -0.092 0.000 2.319 230 H HA -0.126 4.431 4.556 0.002 0.000 0.299 230 H C 2.192 177.503 175.328 -0.029 0.000 1.092 230 H CA 2.162 58.169 56.048 -0.069 0.000 1.302 230 H CB -0.171 29.539 29.762 -0.087 0.000 1.373 230 H HN 0.462 nan 8.280 nan 0.000 0.497 231 R N -0.642 119.874 120.500 0.027 0.000 2.120 231 R HA -0.117 4.225 4.340 0.003 0.000 0.234 231 R C 1.304 177.524 176.300 -0.133 0.000 1.123 231 R CA 1.416 57.471 56.100 -0.075 0.000 0.975 231 R CB -0.166 30.109 30.300 -0.042 0.000 0.866 231 R HN 0.570 nan 8.270 nan 0.000 0.446 232 H N -0.984 118.033 119.070 -0.088 0.000 2.543 232 H HA 0.081 4.638 4.556 0.003 0.000 0.269 232 H C 0.725 176.004 175.328 -0.081 0.000 1.005 232 H CA 0.661 56.660 56.048 -0.082 0.000 1.146 232 H CB 0.525 30.232 29.762 -0.091 0.000 1.353 232 H HN 0.572 nan 8.280 nan 0.000 0.595 233 G N 1.503 110.288 108.800 -0.025 0.000 2.198 233 G HA2 -0.327 3.634 3.960 0.003 0.000 0.260 233 G HA3 -0.327 3.634 3.960 0.003 0.000 0.260 233 G C 0.986 175.903 174.900 0.029 0.000 1.025 233 G CA 0.627 45.706 45.100 -0.036 0.000 0.769 233 G HN 0.395 nan 8.290 nan 0.000 0.507 234 M N 0.563 120.176 119.600 0.022 0.000 2.502 234 M HA 0.129 4.611 4.480 0.003 0.000 0.243 234 M C 1.752 178.173 176.300 0.202 0.000 1.130 234 M CA 1.204 56.512 55.300 0.013 0.000 1.055 234 M CB 0.135 32.564 32.600 -0.285 0.000 1.457 234 M HN 0.464 nan 8.290 nan 0.000 0.488 235 T N -2.309 112.338 114.554 0.156 0.000 2.849 235 T HA 0.399 4.750 4.350 0.003 0.000 0.276 235 T C 0.852 175.638 174.700 0.145 0.000 0.971 235 T CA -0.097 62.113 62.100 0.183 0.000 0.949 235 T CB 1.361 70.332 68.868 0.171 0.000 1.093 235 T HN 0.390 nan 8.240 nan 0.000 0.545 236 S N -1.898 113.871 115.700 0.115 0.000 3.593 236 S HA -0.026 4.445 4.470 0.003 0.000 0.301 236 S C 1.289 175.935 174.600 0.076 0.000 1.209 236 S CA 1.221 59.468 58.200 0.078 0.000 0.878 236 S CB -2.016 61.217 63.200 0.055 0.000 1.000 236 S HN 2.788 nan 8.310 nan 0.000 0.578 237 G N 0.735 109.590 108.800 0.092 0.000 2.909 237 G HA2 -0.187 3.774 3.960 0.003 0.000 0.198 237 G HA3 -0.187 3.774 3.960 0.003 0.000 0.198 237 G C 0.372 175.293 174.900 0.035 0.000 1.124 237 G CA 0.590 45.725 45.100 0.058 0.000 0.796 237 G HN 0.558 nan 8.290 nan 0.000 0.489 238 D N 0.122 120.573 120.400 0.085 0.000 2.264 238 D HA 0.173 4.815 4.640 0.003 0.000 0.208 238 D C 0.177 176.316 176.300 -0.269 0.000 0.966 238 D CA 1.062 55.050 54.000 -0.020 0.000 0.864 238 D CB 0.043 40.918 40.800 0.126 0.000 0.933 238 D HN 0.461 nan 8.370 nan 0.000 0.499 239 Y N -0.800 119.415 120.300 -0.142 0.000 2.477 239 Y HA 0.577 5.128 4.550 0.002 0.000 0.347 239 Y C -0.234 175.451 175.900 -0.358 0.000 0.981 239 Y CA -1.724 56.165 58.100 -0.352 0.000 1.033 239 Y CB 1.892 40.000 38.460 -0.587 0.000 1.245 239 Y HN -0.270 nan 8.280 nan 0.000 0.455 240 A N 3.739 126.337 122.820 -0.370 0.000 2.273 240 A HA 0.707 5.028 4.320 0.003 0.000 0.320 240 A C -1.390 175.955 177.584 -0.397 0.000 1.358 240 A CA -0.403 51.426 52.037 -0.345 0.000 0.910 240 A CB -0.454 18.278 19.000 -0.448 0.000 1.159 240 A HN 0.580 nan 8.150 nan 0.000 0.526 241 F N 1.328 121.116 119.950 -0.270 0.000 2.397 241 F HA 0.703 5.232 4.527 0.003 0.000 0.331 241 F C -0.185 175.365 175.800 -0.416 0.000 1.090 241 F CA -0.099 57.781 58.000 -0.200 0.000 1.065 241 F CB 1.480 40.378 39.000 -0.169 0.000 1.184 241 F HN 0.475 nan 8.300 nan 0.000 0.499 242 F N 1.904 121.962 119.950 0.181 0.000 2.578 242 F HA 0.397 4.925 4.527 0.003 0.000 0.311 242 F C -0.375 175.484 175.800 0.097 0.000 1.094 242 F CA -1.029 57.045 58.000 0.122 0.000 0.923 242 F CB 1.879 40.952 39.000 0.120 0.000 1.230 242 F HN 0.456 nan 8.300 nan 0.000 0.450 243 N N 2.232 121.078 118.700 0.242 0.000 2.312 243 N HA 0.527 5.268 4.740 0.003 0.000 0.296 243 N C -1.885 173.718 175.510 0.154 0.000 1.193 243 N CA -0.576 52.571 53.050 0.162 0.000 0.773 243 N CB 2.305 40.846 38.487 0.089 0.000 1.435 243 N HN 0.341 nan 8.380 nan 0.000 0.484 244 I N 0.807 121.443 120.570 0.110 0.000 2.355 244 I HA 0.310 4.482 4.170 0.003 0.000 0.288 244 I C -0.357 175.810 176.117 0.083 0.000 0.999 244 I CA -0.304 61.039 61.300 0.071 0.000 1.163 244 I CB 0.890 38.896 38.000 0.009 0.000 1.316 244 I HN 0.525 nan 8.210 nan 0.000 0.454 245 E N 6.774 127.024 120.200 0.084 0.000 2.873 245 E HA 0.300 4.652 4.350 0.003 0.000 0.232 245 E C 0.749 177.370 176.600 0.034 0.000 1.123 245 E CA -0.162 56.321 56.400 0.138 0.000 0.809 245 E CB 1.445 31.295 29.700 0.250 0.000 1.366 245 E HN 0.537 nan 8.360 nan 0.000 0.400 246 L N 0.080 121.178 121.223 -0.210 0.000 2.179 246 L HA 0.032 4.373 4.340 0.003 0.000 0.208 246 L C 1.202 177.729 176.870 -0.573 0.000 1.096 246 L CA 1.101 55.592 54.840 -0.581 0.000 0.779 246 L CB -0.148 41.266 42.059 -1.075 0.000 0.922 246 L HN 0.258 nan 8.230 nan 0.000 0.443 247 F N -2.346 117.788 119.950 0.307 0.000 2.619 247 F HA 0.188 4.716 4.527 0.002 0.000 0.281 247 F C 1.150 177.219 175.800 0.447 0.000 1.065 247 F CA -0.670 57.539 58.000 0.350 0.000 1.304 247 F CB -0.229 38.995 39.000 0.374 0.000 1.059 247 F HN -0.109 nan 8.300 nan 0.000 0.648 248 N N 1.385 120.402 118.700 0.528 0.000 2.415 248 N HA 0.008 4.750 4.740 0.003 0.000 0.246 248 N C 1.179 176.580 175.510 -0.182 0.000 1.078 248 N CA 0.495 53.691 53.050 0.244 0.000 0.942 248 N CB 1.051 39.663 38.487 0.209 0.000 1.140 248 N HN 0.172 nan 8.380 nan 0.000 0.501 249 S N 1.727 117.184 115.700 -0.405 0.000 2.442 249 S HA -0.111 4.360 4.470 0.003 0.000 0.236 249 S C 1.571 175.820 174.600 -0.586 0.000 1.007 249 S CA 0.888 58.500 58.200 -0.980 0.000 0.965 249 S CB -0.055 62.914 63.200 -0.385 0.000 0.773 249 S HN 0.422 nan 8.310 nan 0.000 0.504 250 S N 1.421 116.958 115.700 -0.271 0.000 2.481 250 S HA 0.078 4.549 4.470 0.003 0.000 0.231 250 S C 1.850 176.370 174.600 -0.135 0.000 0.996 250 S CA 0.947 59.051 58.200 -0.160 0.000 0.942 250 S CB -0.247 62.907 63.200 -0.077 0.000 0.768 250 S HN 0.673 nan 8.310 nan 0.000 0.520 251 S N 0.529 116.150 115.700 -0.132 0.000 2.492 251 S HA 0.090 4.562 4.470 0.003 0.000 0.218 251 S C 1.189 175.837 174.600 0.080 0.000 1.016 251 S CA -0.039 58.163 58.200 0.004 0.000 0.916 251 S CB -0.095 63.161 63.200 0.093 0.000 0.791 251 S HN 0.835 nan 8.310 nan 0.000 0.513 252 Y N 0.831 121.172 120.300 0.069 0.000 2.507 252 Y HA 0.652 5.203 4.550 0.003 0.000 0.254 252 Y C 0.774 176.704 175.900 0.050 0.000 1.171 252 Y CA -1.353 56.787 58.100 0.067 0.000 1.238 252 Y CB -0.806 37.692 38.460 0.063 0.000 1.148 252 Y HN 0.015 nan 8.280 nan 0.000 0.525 253 G N 0.776 109.561 108.800 -0.025 0.000 2.569 253 G HA2 0.111 4.073 3.960 0.003 0.000 0.249 253 G HA3 0.111 4.073 3.960 0.003 0.000 0.249 253 G C -0.986 173.924 174.900 0.016 0.000 1.216 253 G CA -0.316 44.779 45.100 -0.009 0.000 0.845 253 G HN 0.318 nan 8.290 nan 0.000 0.568 254 D N -0.505 119.906 120.400 0.018 0.000 2.506 254 D HA 0.328 4.970 4.640 0.003 0.000 0.234 254 D C 1.367 177.602 176.300 -0.108 0.000 1.143 254 D CA 1.679 55.683 54.000 0.007 0.000 0.871 254 D CB 0.353 41.163 40.800 0.017 0.000 1.190 254 D HN 1.128 nan 8.370 nan 0.000 0.459 255 G N 2.515 111.220 108.800 -0.159 0.000 2.256 255 G HA2 -0.275 3.687 3.960 0.003 0.000 0.272 255 G HA3 -0.275 3.687 3.960 0.003 0.000 0.272 255 G C 0.955 175.437 174.900 -0.696 0.000 1.076 255 G CA 0.950 45.660 45.100 -0.649 0.000 0.882 255 G HN 0.841 nan 8.290 nan 0.000 0.497 256 S N -0.796 114.750 115.700 -0.257 0.000 2.469 256 S HA -0.089 4.382 4.470 0.003 0.000 0.238 256 S C 1.924 176.445 174.600 -0.133 0.000 0.998 256 S CA 1.461 59.622 58.200 -0.065 0.000 0.957 256 S CB -0.624 62.705 63.200 0.215 0.000 0.764 256 S HN 1.172 nan 8.310 nan 0.000 0.514 257 W N 1.244 122.356 121.300 -0.313 0.000 2.770 257 W HA 0.395 5.056 4.660 0.002 0.000 0.256 257 W C 0.587 176.878 176.519 -0.380 0.000 1.291 257 W CA -0.416 56.450 57.345 -0.797 0.000 1.396 257 W CB -0.554 28.270 29.460 -1.061 0.000 1.114 257 W HN 0.209 nan 8.180 nan 0.000 0.637 258 K N 1.895 121.913 120.400 -0.636 0.000 2.249 258 K HA 0.130 4.451 4.320 0.003 0.000 0.280 258 K C 0.917 177.392 176.600 -0.208 0.000 1.033 258 K CA -0.086 55.940 56.287 -0.434 0.000 0.946 258 K CB 0.767 32.770 32.500 -0.829 0.000 1.005 258 K HN -0.263 nan 8.250 nan 0.000 0.469 259 R N 2.098 122.551 120.500 -0.078 0.000 2.539 259 R HA 0.139 4.481 4.340 0.003 0.000 0.342 259 R C 0.161 176.450 176.300 -0.020 0.000 0.941 259 R CA 0.508 56.584 56.100 -0.040 0.000 1.146 259 R CB 1.029 31.333 30.300 0.007 0.000 1.541 259 R HN 1.009 nan 8.270 nan 0.000 0.525 260 G N 2.365 111.159 108.800 -0.010 0.000 2.225 260 G HA2 -0.245 3.717 3.960 0.003 0.000 0.264 260 G HA3 -0.245 3.717 3.960 0.003 0.000 0.264 260 G C -0.331 174.579 174.900 0.016 0.000 1.060 260 G CA 0.582 45.684 45.100 0.003 0.000 0.833 260 G HN 0.241 nan 8.290 nan 0.000 0.498 261 D N -0.573 119.850 120.400 0.038 0.000 2.387 261 D HA 0.439 5.081 4.640 0.003 0.000 0.255 261 D C 1.681 177.978 176.300 -0.005 0.000 1.081 261 D CA -0.401 53.619 54.000 0.034 0.000 0.994 261 D CB 0.649 41.506 40.800 0.096 0.000 1.127 261 D HN 0.294 nan 8.370 nan 0.000 0.513 262 K N 0.317 120.646 120.400 -0.118 0.000 2.487 262 K HA 0.007 4.329 4.320 0.003 0.000 0.192 262 K C 0.365 176.795 176.600 -0.283 0.000 1.027 262 K CA 0.901 57.060 56.287 -0.213 0.000 1.054 262 K CB 0.118 32.430 32.500 -0.314 0.000 0.824 262 K HN 0.324 nan 8.250 nan 0.000 0.510 263 H N 0.397 119.499 119.070 0.053 0.000 2.755 263 H HA 0.108 4.665 4.556 0.003 0.000 0.273 263 H C 0.420 175.775 175.328 0.045 0.000 1.055 263 H CA -0.178 55.897 56.048 0.045 0.000 1.191 263 H CB 0.578 30.353 29.762 0.022 0.000 1.536 263 H HN 0.252 nan 8.280 nan 0.000 0.529 264 D N 0.862 121.367 120.400 0.175 0.000 2.158 264 D HA -0.173 4.469 4.640 0.003 0.000 0.197 264 D C 1.841 178.227 176.300 0.143 0.000 0.995 264 D CA 0.875 55.006 54.000 0.218 0.000 0.846 264 D CB -0.287 40.672 40.800 0.266 0.000 0.941 264 D HN 0.252 nan 8.370 nan 0.000 0.456 265 F N 1.409 121.356 119.950 -0.006 0.000 2.128 265 F HA -0.065 4.463 4.527 0.003 0.000 0.295 265 F C 2.316 178.016 175.800 -0.168 0.000 1.100 265 F CA 1.462 59.401 58.000 -0.103 0.000 1.260 265 F CB -0.293 38.676 39.000 -0.052 0.000 1.009 265 F HN -0.110 nan 8.300 nan 0.000 0.476 266 E N 0.283 120.351 120.200 -0.220 0.000 2.085 266 E HA -0.214 4.137 4.350 0.003 0.000 0.194 266 E C 2.227 178.482 176.600 -0.574 0.000 0.994 266 E CA 1.261 57.438 56.400 -0.372 0.000 0.801 266 E CB -0.371 29.307 29.700 -0.037 0.000 0.743 266 E HN 0.436 nan 8.360 nan 0.000 0.453 267 A N 1.496 124.106 122.820 -0.350 0.000 1.902 267 A HA -0.238 4.084 4.320 0.003 0.000 0.217 267 A C 2.164 179.394 177.584 -0.589 0.000 1.181 267 A CA 1.809 53.627 52.037 -0.364 0.000 0.623 267 A CB -0.598 18.281 19.000 -0.202 0.000 0.818 267 A HN 0.261 nan 8.150 nan 0.000 0.443 268 K N -0.503 119.388 120.400 -0.849 0.000 2.057 268 K HA -0.215 4.107 4.320 0.003 0.000 0.207 268 K C 2.232 178.331 176.600 -0.835 0.000 1.049 268 K CA 1.751 57.199 56.287 -1.399 0.000 0.931 268 K CB -0.218 31.221 32.500 -1.767 0.000 0.714 268 K HN 0.658 nan 8.250 nan 0.000 0.440 269 Q N -0.299 119.036 119.800 -0.776 0.000 2.079 269 Q HA -0.110 4.231 4.340 0.003 0.000 0.200 269 Q C 2.177 177.949 176.000 -0.381 0.000 0.974 269 Q CA 1.328 56.810 55.803 -0.536 0.000 0.840 269 Q CB -0.129 28.290 28.738 -0.531 0.000 0.898 269 Q HN 0.409 nan 8.270 nan 0.000 0.430 270 A N 0.461 122.939 122.820 -0.569 0.000 1.908 270 A HA -0.197 4.124 4.320 0.003 0.000 0.218 270 A C 1.587 179.140 177.584 -0.051 0.000 1.181 270 A CA 1.287 53.145 52.037 -0.299 0.000 0.627 270 A CB -0.859 17.944 19.000 -0.329 0.000 0.818 270 A HN 0.373 nan 8.150 nan 0.000 0.445 271 Y N 1.621 121.755 120.300 -0.276 0.000 2.639 271 Y HA -0.113 4.438 4.550 0.003 0.000 0.297 271 Y C 2.800 178.632 175.900 -0.114 0.000 1.151 271 Y CA 0.459 58.468 58.100 -0.152 0.000 1.335 271 Y CB -0.774 37.662 38.460 -0.039 0.000 0.994 271 Y HN 0.518 nan 8.280 nan 0.000 0.548 272 S N -1.394 114.301 115.700 -0.009 0.000 2.447 272 S HA -0.136 4.335 4.470 0.003 0.000 0.233 272 S C 1.798 176.404 174.600 0.010 0.000 1.006 272 S CA 1.019 59.212 58.200 -0.011 0.000 0.957 272 S CB -0.629 62.547 63.200 -0.040 0.000 0.773 272 S HN 0.424 nan 8.310 nan 0.000 0.507 273 S N 0.153 115.859 115.700 0.011 0.000 2.557 273 S HA 0.407 4.878 4.470 0.003 0.000 0.223 273 S C 0.260 174.872 174.600 0.019 0.000 0.969 273 S CA -0.685 57.548 58.200 0.056 0.000 0.927 273 S CB -0.225 63.083 63.200 0.180 0.000 0.806 273 S HN 0.495 nan 8.310 nan 0.000 0.489 274 L N 2.076 123.249 121.223 -0.082 0.000 2.295 274 L HA 0.542 4.883 4.340 0.003 0.000 0.285 274 L C -0.950 175.827 176.870 -0.156 0.000 1.035 274 L CA -0.223 54.515 54.840 -0.170 0.000 0.806 274 L CB 1.776 43.600 42.059 -0.391 0.000 1.214 274 L HN 0.308 nan 8.230 nan 0.000 0.426 275 Q N 2.466 122.109 119.800 -0.262 0.000 2.342 275 Q HA 0.439 4.780 4.340 0.003 0.000 0.267 275 Q C -1.067 174.968 176.000 0.059 0.000 1.038 275 Q CA -0.636 55.086 55.803 -0.135 0.000 0.832 275 Q CB 2.628 31.200 28.738 -0.278 0.000 1.323 275 Q HN 0.549 nan 8.270 nan 0.000 0.448 276 T N 1.528 116.169 114.554 0.145 0.000 2.779 276 T HA 0.393 4.745 4.350 0.003 0.000 0.280 276 T C -0.426 174.390 174.700 0.194 0.000 0.987 276 T CA -0.497 61.709 62.100 0.176 0.000 0.966 276 T CB 1.049 70.010 68.868 0.154 0.000 0.933 276 T HN 0.234 nan 8.240 nan 0.000 0.442 277 V N 3.403 123.429 119.914 0.187 0.000 2.439 277 V HA 0.730 4.852 4.120 0.003 0.000 0.282 277 V C 0.563 176.692 176.094 0.058 0.000 1.039 277 V CA -0.305 62.075 62.300 0.134 0.000 0.913 277 V CB 1.541 33.415 31.823 0.084 0.000 0.983 277 V HN 0.990 nan 8.190 nan 0.000 0.460 278 T N 4.046 118.609 114.554 0.015 0.000 2.787 278 T HA 0.579 4.931 4.350 0.003 0.000 0.297 278 T C -1.074 173.547 174.700 -0.132 0.000 1.221 278 T CA -0.598 61.400 62.100 -0.170 0.000 1.006 278 T CB 1.287 69.847 68.868 -0.513 0.000 1.328 278 T HN 0.417 nan 8.240 nan 0.000 0.509 279 L N 2.469 123.496 121.223 -0.327 0.000 2.349 279 L HA 0.438 4.779 4.340 0.003 0.000 0.275 279 L C -0.148 176.514 176.870 -0.346 0.000 1.115 279 L CA -0.824 53.766 54.840 -0.417 0.000 0.820 279 L CB 0.807 42.622 42.059 -0.407 0.000 1.135 279 L HN 0.454 nan 8.230 nan 0.000 0.445 280 L N 5.317 126.335 121.223 -0.342 0.000 2.342 280 L HA 0.273 4.614 4.340 0.003 0.000 0.285 280 L C 0.007 176.745 176.870 -0.219 0.000 1.095 280 L CA 0.186 54.880 54.840 -0.242 0.000 0.843 280 L CB -0.186 41.725 42.059 -0.246 0.000 1.201 280 L HN 0.437 nan 8.230 nan 0.000 0.445 281 R N 2.875 123.267 120.500 -0.180 0.000 2.573 281 R HA 0.693 5.034 4.340 0.003 0.000 0.272 281 R C -0.077 176.118 176.300 -0.174 0.000 1.009 281 R CA -0.306 55.689 56.100 -0.175 0.000 1.059 281 R CB 1.277 31.497 30.300 -0.134 0.000 1.112 281 R HN 0.754 nan 8.270 nan 0.000 0.517 282 T N -2.724 111.689 114.554 -0.235 0.000 2.916 282 T HA 0.720 5.072 4.350 0.003 0.000 0.292 282 T C 0.019 174.503 174.700 -0.359 0.000 1.064 282 T CA -0.800 61.168 62.100 -0.219 0.000 1.011 282 T CB 1.639 70.409 68.868 -0.163 0.000 1.152 282 T HN 0.417 nan 8.240 nan 0.000 0.510 283 V N -1.450 118.324 119.914 -0.233 0.000 3.130 283 V HA 0.988 5.110 4.120 0.003 0.000 0.310 283 V C -1.322 174.756 176.094 -0.027 0.000 1.158 283 V CA -1.391 60.795 62.300 -0.191 0.000 1.029 283 V CB 1.685 33.478 31.823 -0.050 0.000 1.057 283 V HN 1.464 nan 8.190 nan 0.000 0.436 284 K N 0.714 121.172 120.400 0.097 0.000 2.575 284 K HA 0.640 4.961 4.320 0.003 0.000 0.279 284 K C -2.894 173.807 176.600 0.167 0.000 0.969 284 K CA -1.473 54.874 56.287 0.100 0.000 0.868 284 K CB 1.384 33.924 32.500 0.067 0.000 1.457 284 K HN 0.278 nan 8.250 nan 0.000 0.426 285 P HA -0.310 nan 4.420 nan 0.000 0.218 285 P C 0.583 177.973 177.300 0.151 0.000 1.165 285 P CA 1.880 65.055 63.100 0.126 0.000 0.922 285 P CB 0.094 31.848 31.700 0.089 0.000 0.794 286 E N -1.958 118.327 120.200 0.142 0.000 2.097 286 E HA -0.236 4.115 4.350 0.003 0.000 0.196 286 E C 1.917 178.604 176.600 0.145 0.000 1.000 286 E CA 1.025 57.511 56.400 0.144 0.000 0.804 286 E CB -0.727 29.049 29.700 0.126 0.000 0.740 286 E HN 0.197 nan 8.360 nan 0.000 0.454 287 F N 2.115 122.097 119.950 0.054 0.000 2.120 287 F HA -0.249 4.280 4.527 0.002 0.000 0.300 287 F C 1.980 177.826 175.800 0.077 0.000 1.095 287 F CA 1.834 59.880 58.000 0.078 0.000 1.249 287 F CB -0.015 39.051 39.000 0.111 0.000 0.995 287 F HN -0.012 nan 8.300 nan 0.000 0.480 288 E N -0.036 120.288 120.200 0.207 0.000 2.077 288 E HA -0.244 4.107 4.350 0.003 0.000 0.193 288 E C 2.101 178.670 176.600 -0.052 0.000 0.989 288 E CA 1.647 58.124 56.400 0.129 0.000 0.800 288 E CB -0.214 29.620 29.700 0.223 0.000 0.746 288 E HN 0.472 nan 8.360 nan 0.000 0.452 289 K N 0.457 120.868 120.400 0.018 0.000 2.002 289 K HA -0.165 4.157 4.320 0.003 0.000 0.209 289 K C 2.105 178.678 176.600 -0.044 0.000 1.048 289 K CA 1.362 57.675 56.287 0.043 0.000 0.930 289 K CB -0.394 32.198 32.500 0.154 0.000 0.714 289 K HN 0.049 nan 8.250 nan 0.000 0.438 290 F N 2.591 122.305 119.950 -0.393 0.000 2.091 290 F HA -0.281 4.248 4.527 0.003 0.000 0.299 290 F C 2.096 177.482 175.800 -0.690 0.000 1.103 290 F CA 1.679 59.151 58.000 -0.880 0.000 1.228 290 F CB -0.558 37.775 39.000 -1.111 0.000 0.984 290 F HN -0.101 nan 8.300 nan 0.000 0.477 291 S N 0.613 115.758 115.700 -0.924 0.000 2.356 291 S HA -0.210 4.262 4.470 0.003 0.000 0.223 291 S C 2.056 176.278 174.600 -0.629 0.000 1.032 291 S CA 1.576 59.152 58.200 -1.040 0.000 1.005 291 S CB -0.358 61.975 63.200 -1.446 0.000 0.867 291 S HN 0.321 nan 8.310 nan 0.000 0.449 292 M N 1.556 120.919 119.600 -0.395 0.000 2.065 292 M HA -0.095 4.386 4.480 0.003 0.000 0.259 292 M C 2.127 178.322 176.300 -0.176 0.000 1.069 292 M CA 1.525 56.704 55.300 -0.202 0.000 1.110 292 M CB -1.470 31.078 32.600 -0.086 0.000 1.328 292 M HN 0.369 nan 8.290 nan 0.000 0.405 293 E N -0.374 119.738 120.200 -0.147 0.000 2.077 293 E HA -0.143 4.208 4.350 0.003 0.000 0.193 293 E C 2.116 178.631 176.600 -0.143 0.000 0.989 293 E CA 1.241 57.609 56.400 -0.053 0.000 0.800 293 E CB -0.062 29.740 29.700 0.169 0.000 0.746 293 E HN 0.251 nan 8.360 nan 0.000 0.452 294 V N 1.584 121.279 119.914 -0.364 0.000 2.295 294 V HA -0.283 3.838 4.120 0.003 0.000 0.246 294 V C 2.377 178.318 176.094 -0.256 0.000 1.049 294 V CA 1.963 64.031 62.300 -0.387 0.000 1.024 294 V CB -0.453 30.922 31.823 -0.746 0.000 0.648 294 V HN 0.217 nan 8.190 nan 0.000 0.447 295 K N -0.064 120.174 120.400 -0.269 0.000 2.152 295 K HA -0.224 4.097 4.320 0.003 0.000 0.206 295 K C 2.426 178.961 176.600 -0.108 0.000 1.048 295 K CA 1.731 57.916 56.287 -0.170 0.000 0.933 295 K CB -0.271 32.134 32.500 -0.159 0.000 0.721 295 K HN 0.411 nan 8.250 nan 0.000 0.447 296 S N -0.149 115.492 115.700 -0.098 0.000 2.348 296 S HA -0.120 4.351 4.470 0.003 0.000 0.221 296 S C 1.872 176.441 174.600 -0.051 0.000 1.033 296 S CA 1.853 60.018 58.200 -0.059 0.000 1.010 296 S CB -0.294 62.881 63.200 -0.041 0.000 0.891 296 S HN 0.469 nan 8.310 nan 0.000 0.442 297 S N 0.961 116.628 115.700 -0.055 0.000 2.356 297 S HA -0.079 4.393 4.470 0.003 0.000 0.223 297 S C 1.948 176.515 174.600 -0.055 0.000 1.032 297 S CA 1.461 59.632 58.200 -0.048 0.000 1.005 297 S CB -0.642 62.530 63.200 -0.046 0.000 0.867 297 S HN 0.432 nan 8.310 nan 0.000 0.449 298 V N 2.154 122.029 119.914 -0.067 0.000 2.407 298 V HA -0.183 3.939 4.120 0.003 0.000 0.248 298 V C 2.327 178.392 176.094 -0.048 0.000 1.055 298 V CA 1.668 63.932 62.300 -0.060 0.000 1.049 298 V CB -0.709 31.074 31.823 -0.068 0.000 0.662 298 V HN 0.512 nan 8.190 nan 0.000 0.455 299 E N 0.072 120.244 120.200 -0.046 0.000 2.112 299 E HA -0.184 4.168 4.350 0.003 0.000 0.190 299 E C 2.205 178.787 176.600 -0.031 0.000 0.979 299 E CA 0.745 57.123 56.400 -0.036 0.000 0.814 299 E CB -0.130 29.550 29.700 -0.033 0.000 0.762 299 E HN 0.521 nan 8.360 nan 0.000 0.460 300 K N 1.163 121.543 120.400 -0.032 0.000 2.360 300 K HA -0.182 4.139 4.320 0.003 0.000 0.201 300 K C 1.536 178.118 176.600 -0.029 0.000 1.046 300 K CA 0.870 57.140 56.287 -0.028 0.000 0.945 300 K CB 0.167 32.650 32.500 -0.027 0.000 0.750 300 K HN -0.104 nan 8.250 nan 0.000 0.464 301 Q N 0.387 120.166 119.800 -0.035 0.000 2.242 301 Q HA 0.180 4.521 4.340 0.003 0.000 0.246 301 Q C -0.603 175.379 176.000 -0.031 0.000 0.883 301 Q CA 0.234 56.015 55.803 -0.037 0.000 0.984 301 Q CB 0.197 28.907 28.738 -0.047 0.000 1.096 301 Q HN 0.390 nan 8.270 nan 0.000 0.452 302 G N 1.406 110.191 108.800 -0.026 0.000 2.247 302 G HA2 -0.221 3.741 3.960 0.003 0.000 0.260 302 G HA3 -0.221 3.741 3.960 0.003 0.000 0.260 302 G C -0.726 174.160 174.900 -0.023 0.000 0.852 302 G CA 0.777 45.863 45.100 -0.022 0.000 1.281 302 G HN 0.384 nan 8.290 nan 0.000 0.378 303 L N 1.163 122.371 121.223 -0.024 0.000 2.672 303 L HA 0.313 4.655 4.340 0.003 0.000 0.256 303 L C -0.016 176.841 176.870 -0.022 0.000 0.946 303 L CA -1.211 53.614 54.840 -0.024 0.000 0.889 303 L CB 1.890 43.933 42.059 -0.027 0.000 1.441 303 L HN 0.622 nan 8.230 nan 0.000 0.418 304 N N 3.822 122.510 118.700 -0.020 0.000 2.458 304 N HA 0.244 4.985 4.740 0.003 0.000 0.270 304 N C -0.722 174.779 175.510 -0.016 0.000 1.102 304 N CA -0.402 52.638 53.050 -0.017 0.000 0.967 304 N CB 1.769 40.247 38.487 -0.015 0.000 1.078 304 N HN 0.587 nan 8.380 nan 0.000 0.471 305 M N 1.563 121.154 119.600 -0.014 0.000 2.159 305 M HA 0.025 4.507 4.480 0.003 0.000 0.293 305 M C 0.118 176.420 176.300 0.004 0.000 1.186 305 M CA -0.190 55.104 55.300 -0.011 0.000 1.073 305 M CB 0.636 33.223 32.600 -0.022 0.000 1.419 305 M HN 0.585 nan 8.290 nan 0.000 0.490 306 E N 0.095 120.306 120.200 0.019 0.000 2.663 306 E HA 0.223 4.574 4.350 0.003 0.000 0.240 306 E C -0.185 176.454 176.600 0.065 0.000 1.227 306 E CA -0.368 56.054 56.400 0.037 0.000 1.528 306 E CB -0.260 29.476 29.700 0.059 0.000 1.472 306 E HN 0.494 nan 8.360 nan 0.000 0.433 307 D N -0.112 120.324 120.400 0.061 0.000 3.771 307 D HA -0.310 4.331 4.640 0.003 0.000 0.145 307 D C -0.223 176.190 176.300 0.188 0.000 0.892 307 D CA 1.562 55.633 54.000 0.118 0.000 1.080 307 D CB -0.643 40.225 40.800 0.114 0.000 0.498 307 D HN 0.312 nan 8.370 nan 0.000 0.499 308 Y N 0.795 121.118 120.300 0.038 0.000 2.336 308 Y HA 0.272 4.823 4.550 0.002 0.000 0.331 308 Y C 0.631 176.584 175.900 0.088 0.000 1.211 308 Y CA -0.612 57.528 58.100 0.067 0.000 1.346 308 Y CB 0.732 39.293 38.460 0.168 0.000 1.271 308 Y HN 0.062 nan 8.280 nan 0.000 0.538 309 V N 2.471 122.431 119.914 0.077 0.000 2.655 309 V HA 0.099 4.221 4.120 0.003 0.000 0.300 309 V C 0.106 176.368 176.094 0.280 0.000 1.044 309 V CA -1.241 61.120 62.300 0.102 0.000 1.095 309 V CB -0.192 31.579 31.823 -0.087 0.000 0.952 309 V HN 0.837 nan 8.190 nan 0.000 0.485 310 N N 3.493 122.364 118.700 0.286 0.000 2.294 310 N HA 0.162 4.903 4.740 0.003 0.000 0.248 310 N C 0.687 176.383 175.510 0.309 0.000 1.300 310 N CA -0.224 53.033 53.050 0.345 0.000 0.925 310 N CB 0.154 38.894 38.487 0.421 0.000 1.188 310 N HN 0.699 nan 8.380 nan 0.000 0.512 311 M N -0.646 119.084 119.600 0.216 0.000 2.202 311 M HA 0.064 4.545 4.480 0.003 0.000 0.262 311 M C 0.878 177.154 176.300 -0.041 0.000 1.063 311 M CA 1.537 56.863 55.300 0.043 0.000 1.097 311 M CB -0.668 31.911 32.600 -0.036 0.000 1.382 311 M HN 0.629 nan 8.290 nan 0.000 0.413 312 F N -1.411 118.616 119.950 0.128 0.000 2.146 312 F HA -0.155 4.373 4.527 0.002 0.000 0.298 312 F C 2.210 178.158 175.800 0.245 0.000 1.096 312 F CA 1.264 59.316 58.000 0.085 0.000 1.275 312 F CB -1.108 38.010 39.000 0.196 0.000 1.008 312 F HN -0.088 nan 8.300 nan 0.000 0.480 313 V N 0.143 120.348 119.914 0.485 0.000 2.295 313 V HA -0.295 3.827 4.120 0.003 0.000 0.246 313 V C 2.335 178.708 176.094 0.464 0.000 1.049 313 V CA 2.233 64.798 62.300 0.441 0.000 1.024 313 V CB -0.645 31.356 31.823 0.297 0.000 0.648 313 V HN 0.388 nan 8.190 nan 0.000 0.447 314 E N 0.538 120.977 120.200 0.398 0.000 2.017 314 E HA -0.186 4.166 4.350 0.003 0.000 0.193 314 E C 2.318 179.062 176.600 0.240 0.000 0.997 314 E CA 1.505 58.121 56.400 0.361 0.000 0.804 314 E CB -0.557 29.352 29.700 0.348 0.000 0.757 314 E HN 0.530 nan 8.360 nan 0.000 0.448 315 G N 0.088 108.965 108.800 0.128 0.000 2.469 315 G HA2 -0.270 3.691 3.960 0.003 0.000 0.220 315 G HA3 -0.270 3.691 3.960 0.003 0.000 0.220 315 G C 1.377 176.300 174.900 0.039 0.000 1.136 315 G CA 0.753 45.857 45.100 0.007 0.000 0.759 315 G HN 0.310 nan 8.290 nan 0.000 0.562 316 F N -0.102 119.955 119.950 0.178 0.000 2.293 316 F HA -0.011 4.517 4.527 0.002 0.000 0.300 316 F C 2.553 178.438 175.800 0.142 0.000 1.086 316 F CA 1.018 59.106 58.000 0.147 0.000 1.375 316 F CB 0.038 39.132 39.000 0.158 0.000 1.045 316 F HN 0.231 nan 8.300 nan 0.000 0.516 317 H N 0.365 119.588 119.070 0.256 0.000 2.363 317 H HA -0.119 4.438 4.556 0.003 0.000 0.301 317 H C 1.268 176.651 175.328 0.092 0.000 1.074 317 H CA 1.814 57.931 56.048 0.115 0.000 1.354 317 H CB -0.285 29.396 29.762 -0.136 0.000 1.397 317 H HN 0.128 nan 8.280 nan 0.000 0.516 318 D N 0.719 121.313 120.400 0.324 0.000 2.312 318 D HA -0.002 4.640 4.640 0.003 0.000 0.211 318 D C 2.151 178.592 176.300 0.236 0.000 0.964 318 D CA 0.897 55.111 54.000 0.356 0.000 0.877 318 D CB -0.237 40.792 40.800 0.381 0.000 0.924 318 D HN 0.496 nan 8.370 nan 0.000 0.515 319 A N 1.049 123.970 122.820 0.168 0.000 1.877 319 A HA -0.143 4.179 4.320 0.003 0.000 0.216 319 A C 2.132 179.774 177.584 0.096 0.000 1.186 319 A CA 0.717 52.838 52.037 0.139 0.000 0.620 319 A CB -0.397 18.728 19.000 0.208 0.000 0.822 319 A HN 0.094 nan 8.150 nan 0.000 0.443 320 I N 0.351 120.944 120.570 0.039 0.000 2.127 320 I HA -0.245 3.926 4.170 0.003 0.000 0.241 320 I C 2.543 178.657 176.117 -0.006 0.000 1.075 320 I CA 1.360 62.650 61.300 -0.017 0.000 1.334 320 I CB -1.410 36.489 38.000 -0.169 0.000 1.040 320 I HN 0.311 nan 8.210 nan 0.000 0.405 321 L N -0.102 121.069 121.223 -0.087 0.000 2.042 321 L HA -0.243 4.099 4.340 0.003 0.000 0.210 321 L C 2.623 179.358 176.870 -0.224 0.000 1.076 321 L CA 1.109 55.890 54.840 -0.098 0.000 0.749 321 L CB -0.818 41.244 42.059 0.005 0.000 0.893 321 L HN 0.272 nan 8.230 nan 0.000 0.432 322 L N -0.891 120.124 121.223 -0.347 0.000 2.093 322 L HA -0.229 4.112 4.340 0.003 0.000 0.208 322 L C 2.484 179.251 176.870 -0.171 0.000 1.085 322 L CA 1.569 56.089 54.840 -0.533 0.000 0.755 322 L CB -0.755 41.016 42.059 -0.479 0.000 0.904 322 L HN 0.169 nan 8.230 nan 0.000 0.435 323 Y N -0.530 119.702 120.300 -0.112 0.000 2.114 323 Y HA -0.224 4.327 4.550 0.002 0.000 0.284 323 Y C 2.334 178.236 175.900 0.004 0.000 1.143 323 Y CA 2.237 60.326 58.100 -0.018 0.000 1.135 323 Y CB -0.780 37.710 38.460 0.050 0.000 0.980 323 Y HN -0.013 nan 8.280 nan 0.000 0.499 324 V N 0.210 120.079 119.914 -0.075 0.000 2.282 324 V HA -0.349 3.772 4.120 0.003 0.000 0.249 324 V C 2.460 178.472 176.094 -0.137 0.000 1.057 324 V CA 1.983 64.222 62.300 -0.103 0.000 1.032 324 V CB -0.975 30.874 31.823 0.043 0.000 0.645 324 V HN 0.380 nan 8.190 nan 0.000 0.447 325 L N 0.284 121.421 121.223 -0.143 0.000 2.042 325 L HA -0.158 4.184 4.340 0.003 0.000 0.210 325 L C 2.587 179.409 176.870 -0.081 0.000 1.076 325 L CA 2.393 57.167 54.840 -0.111 0.000 0.749 325 L CB -1.324 40.635 42.059 -0.167 0.000 0.893 325 L HN 0.313 nan 8.230 nan 0.000 0.432 326 A N -1.101 121.628 122.820 -0.151 0.000 1.898 326 A HA -0.176 4.146 4.320 0.003 0.000 0.216 326 A C 2.236 179.715 177.584 -0.175 0.000 1.181 326 A CA 1.557 53.507 52.037 -0.145 0.000 0.620 326 A CB -0.812 18.100 19.000 -0.147 0.000 0.819 326 A HN 0.341 nan 8.150 nan 0.000 0.442 327 L N -0.709 120.335 121.223 -0.299 0.000 2.131 327 L HA -0.133 4.209 4.340 0.003 0.000 0.210 327 L C 2.182 178.986 176.870 -0.109 0.000 1.092 327 L CA 2.676 57.344 54.840 -0.286 0.000 0.759 327 L CB -0.849 40.919 42.059 -0.484 0.000 0.903 327 L HN 0.636 nan 8.230 nan 0.000 0.435 328 H N 0.456 119.436 119.070 -0.149 0.000 2.269 328 H HA -0.134 4.423 4.556 0.003 0.000 0.299 328 H C 1.910 177.200 175.328 -0.062 0.000 1.058 328 H CA 2.253 58.249 56.048 -0.086 0.000 1.246 328 H CB -0.211 29.511 29.762 -0.068 0.000 1.376 328 H HN 0.471 nan 8.280 nan 0.000 0.503 329 E N 0.114 120.285 120.200 -0.050 0.000 2.393 329 E HA -0.143 4.209 4.350 0.003 0.000 0.201 329 E C 2.150 178.694 176.600 -0.092 0.000 1.025 329 E CA 1.070 57.410 56.400 -0.100 0.000 0.856 329 E CB -0.368 29.326 29.700 -0.010 0.000 0.771 329 E HN 0.403 nan 8.360 nan 0.000 0.526 330 V N 0.365 120.227 119.914 -0.087 0.000 2.672 330 V HA -0.104 4.018 4.120 0.003 0.000 0.242 330 V C 1.932 178.038 176.094 0.021 0.000 1.059 330 V CA 0.447 62.726 62.300 -0.034 0.000 1.081 330 V CB 0.025 31.801 31.823 -0.078 0.000 0.752 330 V HN 0.096 nan 8.190 nan 0.000 0.472 331 L N 0.407 121.597 121.223 -0.054 0.000 2.046 331 L HA -0.063 4.278 4.340 0.003 0.000 0.208 331 L C 2.596 179.415 176.870 -0.086 0.000 1.077 331 L CA 1.876 56.682 54.840 -0.057 0.000 0.747 331 L CB -1.110 40.899 42.059 -0.083 0.000 0.896 331 L HN 0.268 nan 8.230 nan 0.000 0.432 332 R N -0.842 119.562 120.500 -0.160 0.000 2.097 332 R HA -0.168 4.174 4.340 0.003 0.000 0.236 332 R C 1.989 178.244 176.300 -0.076 0.000 1.135 332 R CA 1.564 57.569 56.100 -0.159 0.000 0.934 332 R CB -0.697 29.465 30.300 -0.230 0.000 0.846 332 R HN 0.376 nan 8.270 nan 0.000 0.431 333 A N -0.037 122.773 122.820 -0.016 0.000 2.272 333 A HA 0.007 4.328 4.320 0.003 0.000 0.213 333 A C 1.375 178.938 177.584 -0.035 0.000 1.183 333 A CA 1.279 53.344 52.037 0.046 0.000 0.719 333 A CB -0.518 18.597 19.000 0.192 0.000 0.771 333 A HN 0.622 nan 8.150 nan 0.000 0.484 334 G N -3.350 105.406 108.800 -0.073 0.000 2.131 334 G HA2 -0.269 3.693 3.960 0.003 0.000 0.223 334 G HA3 -0.269 3.693 3.960 0.003 0.000 0.223 334 G C -0.028 174.706 174.900 -0.276 0.000 0.990 334 G CA 0.340 45.329 45.100 -0.185 0.000 0.671 334 G HN 0.476 nan 8.290 nan 0.000 0.521 335 Y N 0.920 121.181 120.300 -0.064 0.000 2.480 335 Y HA 0.680 5.231 4.550 0.003 0.000 0.323 335 Y C 1.137 177.003 175.900 -0.056 0.000 1.267 335 Y CA 0.016 58.082 58.100 -0.055 0.000 1.336 335 Y CB 1.402 39.828 38.460 -0.057 0.000 1.361 335 Y HN 0.411 nan 8.280 nan 0.000 0.518 336 S N -0.521 115.264 115.700 0.142 0.000 2.739 336 S HA 0.305 4.777 4.470 0.003 0.000 0.306 336 S C 0.498 175.126 174.600 0.046 0.000 1.115 336 S CA -0.776 57.456 58.200 0.055 0.000 0.985 336 S CB 1.480 64.696 63.200 0.028 0.000 1.133 336 S HN 0.734 nan 8.310 nan 0.000 0.541 337 K N 0.041 120.454 120.400 0.022 0.000 2.360 337 K HA 0.031 4.353 4.320 0.003 0.000 0.201 337 K C 0.924 177.558 176.600 0.058 0.000 1.046 337 K CA 0.678 56.987 56.287 0.038 0.000 0.945 337 K CB -0.173 32.349 32.500 0.036 0.000 0.750 337 K HN 0.257 nan 8.250 nan 0.000 0.464 338 K N 1.414 121.839 120.400 0.042 0.000 2.459 338 K HA -0.003 4.318 4.320 0.003 0.000 0.193 338 K C -0.383 176.249 176.600 0.053 0.000 1.030 338 K CA 0.650 56.961 56.287 0.041 0.000 1.026 338 K CB 0.060 32.572 32.500 0.019 0.000 0.809 338 K HN 0.325 nan 8.250 nan 0.000 0.504 339 D N 0.659 121.092 120.400 0.054 0.000 2.845 339 D HA 0.081 4.723 4.640 0.003 0.000 0.235 339 D C 1.295 177.600 176.300 0.009 0.000 1.158 339 D CA -0.089 53.929 54.000 0.029 0.000 0.990 339 D CB 0.333 41.133 40.800 0.001 0.000 1.094 339 D HN 0.119 nan 8.370 nan 0.000 0.486 340 G N 0.971 109.820 108.800 0.081 0.000 2.556 340 G HA2 -0.345 3.616 3.960 0.003 0.000 0.220 340 G HA3 -0.345 3.616 3.960 0.003 0.000 0.220 340 G C 1.728 176.640 174.900 0.021 0.000 1.156 340 G CA 0.817 45.997 45.100 0.134 0.000 0.766 340 G HN 0.516 nan 8.290 nan 0.000 0.583 341 G N 0.758 109.565 108.800 0.012 0.000 2.446 341 G HA2 -0.211 3.751 3.960 0.003 0.000 0.217 341 G HA3 -0.211 3.751 3.960 0.003 0.000 0.217 341 G C 1.903 176.594 174.900 -0.348 0.000 1.168 341 G CA 1.357 46.275 45.100 -0.304 0.000 0.771 341 G HN 0.357 nan 8.290 nan 0.000 0.551 342 K N 0.482 120.715 120.400 -0.278 0.000 2.026 342 K HA 0.057 4.379 4.320 0.003 0.000 0.208 342 K C 2.473 178.899 176.600 -0.290 0.000 1.048 342 K CA 0.635 56.711 56.287 -0.353 0.000 0.929 342 K CB -0.694 31.509 32.500 -0.495 0.000 0.713 342 K HN 0.414 nan 8.250 nan 0.000 0.439 343 I N 1.154 121.604 120.570 -0.199 0.000 2.127 343 I HA -0.294 3.878 4.170 0.003 0.000 0.241 343 I C 2.197 178.208 176.117 -0.177 0.000 1.075 343 I CA 1.035 62.248 61.300 -0.146 0.000 1.334 343 I CB -0.367 37.614 38.000 -0.031 0.000 1.040 343 I HN 0.031 nan 8.210 nan 0.000 0.405 344 I N 0.571 121.003 120.570 -0.230 0.000 2.208 344 I HA -0.327 3.845 4.170 0.003 0.000 0.245 344 I C 2.599 178.298 176.117 -0.696 0.000 1.097 344 I CA 1.612 62.712 61.300 -0.334 0.000 1.363 344 I CB -1.348 36.424 38.000 -0.380 0.000 1.051 344 I HN 0.461 nan 8.210 nan 0.000 0.413 345 Q N 0.292 119.652 119.800 -0.734 0.000 2.181 345 Q HA -0.237 4.105 4.340 0.003 0.000 0.205 345 Q C 2.043 177.818 176.000 -0.375 0.000 0.980 345 Q CA 1.317 56.671 55.803 -0.747 0.000 0.862 345 Q CB 0.141 28.573 28.738 -0.511 0.000 0.905 345 Q HN 0.486 nan 8.270 nan 0.000 0.429 346 Q N -0.507 119.139 119.800 -0.257 0.000 2.230 346 Q HA -0.080 4.261 4.340 0.003 0.000 0.202 346 Q C 1.998 177.977 176.000 -0.035 0.000 0.963 346 Q CA 1.714 57.444 55.803 -0.121 0.000 0.866 346 Q CB -0.133 28.533 28.738 -0.121 0.000 0.931 346 Q HN 0.568 nan 8.270 nan 0.000 0.452 347 T N -3.289 111.259 114.554 -0.011 0.000 3.088 347 T HA -0.028 4.324 4.350 0.003 0.000 0.259 347 T C 0.362 175.273 174.700 0.350 0.000 1.122 347 T CA -0.187 61.993 62.100 0.133 0.000 1.095 347 T CB -0.037 68.935 68.868 0.173 0.000 0.930 347 T HN -0.014 nan 8.240 nan 0.000 0.508 348 W N 1.817 123.111 121.300 -0.009 0.000 2.359 348 W HA 0.568 5.229 4.660 0.002 0.000 0.344 348 W C 0.835 177.371 176.519 0.028 0.000 1.170 348 W CA -1.920 55.427 57.345 0.005 0.000 1.296 348 W CB -0.477 28.974 29.460 -0.014 0.000 1.197 348 W HN 0.156 nan 8.180 nan 0.000 0.618 349 N N 1.094 119.951 118.700 0.263 0.000 2.725 349 N HA -0.263 4.479 4.740 0.003 0.000 0.251 349 N C -0.622 174.995 175.510 0.177 0.000 1.031 349 N CA 1.236 54.404 53.050 0.196 0.000 0.720 349 N CB -0.576 38.022 38.487 0.184 0.000 0.930 349 N HN 0.559 nan 8.380 nan 0.000 0.543 350 R N -2.409 118.209 120.500 0.197 0.000 2.764 350 R HA 0.717 5.059 4.340 0.003 0.000 0.270 350 R C -1.320 175.122 176.300 0.236 0.000 1.014 350 R CA -0.921 55.291 56.100 0.188 0.000 0.904 350 R CB 1.091 31.492 30.300 0.168 0.000 1.236 350 R HN -0.016 nan 8.270 nan 0.000 0.466 351 T N 2.340 117.017 114.554 0.205 0.000 2.824 351 T HA 0.617 4.969 4.350 0.003 0.000 0.282 351 T C -1.010 173.846 174.700 0.259 0.000 0.993 351 T CA -0.515 61.691 62.100 0.177 0.000 0.967 351 T CB 0.660 69.569 68.868 0.068 0.000 0.960 351 T HN 0.470 nan 8.240 nan 0.000 0.441 352 F N 0.082 120.054 119.950 0.036 0.000 2.692 352 F HA 0.877 5.405 4.527 0.002 0.000 0.320 352 F C -0.581 175.236 175.800 0.028 0.000 1.123 352 F CA -1.739 56.280 58.000 0.031 0.000 0.961 352 F CB 1.117 40.140 39.000 0.038 0.000 1.383 352 F HN 0.320 nan 8.300 nan 0.000 0.483 353 E N 0.879 121.168 120.200 0.148 0.000 2.115 353 E HA 0.555 4.906 4.350 0.003 0.000 0.282 353 E C -0.047 176.585 176.600 0.053 0.000 0.987 353 E CA -0.265 56.139 56.400 0.007 0.000 0.797 353 E CB 0.890 30.630 29.700 0.067 0.000 1.086 353 E HN 0.987 nan 8.360 nan 0.000 0.397 354 G N 2.707 111.425 108.800 -0.136 0.000 2.531 354 G HA2 0.322 4.284 3.960 0.003 0.000 0.313 354 G HA3 0.322 4.284 3.960 0.003 0.000 0.313 354 G C 0.489 175.393 174.900 0.007 0.000 1.238 354 G CA -0.541 44.557 45.100 -0.003 0.000 0.994 354 G HN 0.611 nan 8.290 nan 0.000 0.493 355 I N -1.585 118.943 120.570 -0.070 0.000 3.550 355 I HA 0.318 4.489 4.170 0.003 0.000 0.295 355 I C 1.732 177.929 176.117 0.134 0.000 1.291 355 I CA 0.504 61.721 61.300 -0.138 0.000 1.298 355 I CB -0.229 37.339 38.000 -0.720 0.000 1.026 355 I HN 0.320 nan 8.210 nan 0.000 0.491 356 A N -0.293 122.564 122.820 0.062 0.000 2.390 356 A HA 0.795 5.117 4.320 0.003 0.000 0.225 356 A C 1.054 178.573 177.584 -0.108 0.000 1.232 356 A CA 0.366 52.371 52.037 -0.053 0.000 0.964 356 A CB 0.077 18.930 19.000 -0.244 0.000 1.064 356 A HN 0.637 nan 8.150 nan 0.000 0.525 357 G N -0.957 107.793 108.800 -0.084 0.000 2.357 357 G HA2 0.236 4.197 3.960 0.003 0.000 0.289 357 G HA3 0.236 4.197 3.960 0.003 0.000 0.289 357 G C -1.437 173.378 174.900 -0.141 0.000 1.302 357 G CA -0.923 44.120 45.100 -0.096 0.000 0.936 357 G HN 0.195 nan 8.290 nan 0.000 0.513 358 Q N -0.774 118.943 119.800 -0.138 0.000 2.349 358 Q HA 0.378 4.720 4.340 0.003 0.000 0.287 358 Q C -0.211 175.634 176.000 -0.259 0.000 1.044 358 Q CA 0.411 56.104 55.803 -0.183 0.000 0.918 358 Q CB 1.588 30.250 28.738 -0.127 0.000 1.242 358 Q HN 0.537 nan 8.270 nan 0.000 0.405 359 V N 1.809 121.470 119.914 -0.421 0.000 2.577 359 V HA 0.279 4.401 4.120 0.003 0.000 0.303 359 V C -0.591 175.336 176.094 -0.279 0.000 1.042 359 V CA -0.619 61.402 62.300 -0.465 0.000 0.872 359 V CB 2.160 33.415 31.823 -0.946 0.000 0.998 359 V HN 0.697 nan 8.190 nan 0.000 0.423 360 S N 5.640 121.315 115.700 -0.043 0.000 2.473 360 S HA 0.684 5.155 4.470 0.003 0.000 0.307 360 S C -0.581 174.163 174.600 0.240 0.000 1.094 360 S CA -0.538 57.746 58.200 0.140 0.000 1.070 360 S CB 1.366 64.661 63.200 0.159 0.000 1.019 360 S HN 0.473 nan 8.310 nan 0.000 0.480 361 I N 3.822 124.525 120.570 0.222 0.000 2.377 361 I HA 0.298 4.470 4.170 0.003 0.000 0.293 361 I C 0.347 176.481 176.117 0.029 0.000 0.987 361 I CA -0.919 60.431 61.300 0.083 0.000 1.185 361 I CB 1.244 39.320 38.000 0.128 0.000 1.341 361 I HN 0.650 nan 8.210 nan 0.000 0.455 362 D N 5.116 125.336 120.400 -0.299 0.000 2.398 362 D HA 0.154 4.796 4.640 0.003 0.000 0.247 362 D C 0.967 177.174 176.300 -0.156 0.000 1.227 362 D CA -0.487 53.313 54.000 -0.334 0.000 0.980 362 D CB 0.836 41.116 40.800 -0.866 0.000 1.106 362 D HN 0.521 nan 8.370 nan 0.000 0.493 363 A N -0.070 122.719 122.820 -0.053 0.000 2.259 363 A HA -0.163 4.159 4.320 0.003 0.000 0.212 363 A C 1.563 179.117 177.584 -0.049 0.000 1.178 363 A CA 1.293 53.350 52.037 0.032 0.000 0.734 363 A CB -1.042 18.002 19.000 0.074 0.000 0.774 363 A HN 0.625 nan 8.150 nan 0.000 0.481 364 N N -1.464 117.034 118.700 -0.337 0.000 2.187 364 N HA 0.276 5.017 4.740 0.003 0.000 0.212 364 N C 0.758 175.418 175.510 -1.416 0.000 1.152 364 N CA 0.928 53.608 53.050 -0.616 0.000 0.872 364 N CB 0.331 38.595 38.487 -0.372 0.000 1.025 364 N HN 0.429 nan 8.380 nan 0.000 0.514 365 G N 0.347 108.256 108.800 -1.486 0.000 2.137 365 G HA2 -0.196 3.765 3.960 0.003 0.000 0.237 365 G HA3 -0.196 3.765 3.960 0.003 0.000 0.237 365 G C -1.061 173.379 174.900 -0.767 0.000 1.002 365 G CA 0.057 44.072 45.100 -1.808 0.000 0.702 365 G HN 0.391 nan 8.290 nan 0.000 0.515 366 D N -0.207 119.855 120.400 -0.564 0.000 2.502 366 D HA 0.370 5.011 4.640 0.003 0.000 0.249 366 D C 0.453 176.548 176.300 -0.341 0.000 1.092 366 D CA -0.659 53.107 54.000 -0.390 0.000 0.839 366 D CB 1.190 41.770 40.800 -0.368 0.000 1.264 366 D HN 0.198 nan 8.370 nan 0.000 0.511 367 R N 2.529 122.898 120.500 -0.217 0.000 2.538 367 R HA 0.011 4.353 4.340 0.003 0.000 0.282 367 R C -0.669 175.554 176.300 -0.129 0.000 1.009 367 R CA 0.112 56.135 56.100 -0.128 0.000 1.063 367 R CB 0.108 30.358 30.300 -0.083 0.000 0.945 367 R HN 0.425 nan 8.270 nan 0.000 0.414 368 Y N 0.941 121.217 120.300 -0.041 0.000 2.425 368 Y HA 0.211 4.762 4.550 0.003 0.000 0.331 368 Y C 1.263 177.152 175.900 -0.017 0.000 1.157 368 Y CA 0.777 58.872 58.100 -0.007 0.000 1.372 368 Y CB 1.273 39.729 38.460 -0.007 0.000 1.253 368 Y HN 0.665 nan 8.280 nan 0.000 0.536 369 G N 2.725 111.660 108.800 0.224 0.000 2.461 369 G HA2 0.416 4.378 3.960 0.003 0.000 0.323 369 G HA3 0.416 4.378 3.960 0.003 0.000 0.323 369 G C -1.496 173.425 174.900 0.035 0.000 1.229 369 G CA -0.760 44.368 45.100 0.046 0.000 0.941 369 G HN 0.483 nan 8.290 nan 0.000 0.477 370 D N 0.571 120.785 120.400 -0.309 0.000 2.192 370 D HA 0.620 5.262 4.640 0.003 0.000 0.246 370 D C -0.649 175.270 176.300 -0.635 0.000 1.042 370 D CA 0.199 54.041 54.000 -0.264 0.000 0.847 370 D CB 1.916 42.592 40.800 -0.207 0.000 1.186 370 D HN 0.181 nan 8.370 nan 0.000 0.461 371 F N -0.147 119.753 119.950 -0.084 0.000 2.603 371 F HA 0.519 5.047 4.527 0.003 0.000 0.317 371 F C 0.350 176.091 175.800 -0.097 0.000 1.066 371 F CA -0.708 57.249 58.000 -0.072 0.000 0.941 371 F CB 1.947 40.947 39.000 0.001 0.000 1.291 371 F HN 0.016 nan 8.300 nan 0.000 0.472 372 S N 0.450 116.212 115.700 0.104 0.000 2.570 372 S HA 0.755 5.227 4.470 0.003 0.000 0.286 372 S C -1.328 173.350 174.600 0.131 0.000 1.099 372 S CA -0.810 57.423 58.200 0.056 0.000 0.913 372 S CB 2.266 65.445 63.200 -0.036 0.000 1.085 372 S HN 0.304 nan 8.310 nan 0.000 0.480 373 V N 2.759 122.777 119.914 0.172 0.000 2.417 373 V HA 0.505 4.627 4.120 0.003 0.000 0.291 373 V C -0.539 175.657 176.094 0.170 0.000 1.024 373 V CA -0.518 61.917 62.300 0.226 0.000 0.861 373 V CB 1.033 33.063 31.823 0.345 0.000 0.985 373 V HN 0.752 nan 8.190 nan 0.000 0.436 374 I N 4.079 124.743 120.570 0.156 0.000 2.359 374 I HA 0.793 4.965 4.170 0.003 0.000 0.294 374 I C 0.337 176.535 176.117 0.135 0.000 0.987 374 I CA -0.190 61.190 61.300 0.132 0.000 1.225 374 I CB 1.711 39.790 38.000 0.132 0.000 1.366 374 I HN 0.750 nan 8.210 nan 0.000 0.466 375 A N 6.598 129.491 122.820 0.122 0.000 2.515 375 A HA 0.670 4.991 4.320 0.003 0.000 0.296 375 A C -0.737 176.913 177.584 0.111 0.000 1.094 375 A CA -0.762 51.337 52.037 0.104 0.000 0.718 375 A CB 1.776 20.835 19.000 0.097 0.000 1.307 375 A HN 0.744 nan 8.150 nan 0.000 0.408 376 M N 2.336 122.000 119.600 0.106 0.000 2.220 376 M HA 0.182 4.664 4.480 0.003 0.000 0.343 376 M C 0.992 177.341 176.300 0.082 0.000 1.470 376 M CA 0.443 55.810 55.300 0.112 0.000 1.161 376 M CB 0.411 33.069 32.600 0.096 0.000 1.737 376 M HN 0.843 nan 8.290 nan 0.000 0.464 377 T N -0.113 114.491 114.554 0.084 0.000 3.107 377 T HA 0.157 4.509 4.350 0.003 0.000 0.249 377 T C 0.150 174.884 174.700 0.058 0.000 1.096 377 T CA -0.125 62.016 62.100 0.068 0.000 1.012 377 T CB 0.032 68.940 68.868 0.067 0.000 0.977 377 T HN 0.680 nan 8.240 nan 0.000 0.527 378 D N 0.772 121.208 120.400 0.060 0.000 2.375 378 D HA 0.216 4.858 4.640 0.003 0.000 0.241 378 D C 0.765 177.083 176.300 0.030 0.000 1.361 378 D CA -0.265 53.764 54.000 0.047 0.000 0.995 378 D CB 2.151 42.986 40.800 0.057 0.000 1.312 378 D HN -0.035 nan 8.370 nan 0.000 0.576 379 V N 3.212 123.127 119.914 0.002 0.000 2.667 379 V HA -0.141 3.981 4.120 0.003 0.000 0.252 379 V C 2.355 178.409 176.094 -0.067 0.000 1.065 379 V CA 1.548 63.816 62.300 -0.052 0.000 1.083 379 V CB -0.331 31.457 31.823 -0.057 0.000 0.692 379 V HN 0.581 nan 8.190 nan 0.000 0.468 380 E N 0.969 121.162 120.200 -0.011 0.000 2.077 380 E HA -0.197 4.154 4.350 0.003 0.000 0.193 380 E C 2.157 178.769 176.600 0.019 0.000 0.989 380 E CA 1.494 57.901 56.400 0.012 0.000 0.800 380 E CB -0.220 29.500 29.700 0.033 0.000 0.746 380 E HN 0.566 nan 8.360 nan 0.000 0.452 381 A N -0.104 122.740 122.820 0.041 0.000 1.975 381 A HA 0.225 4.546 4.320 0.003 0.000 0.215 381 A C 1.897 179.571 177.584 0.151 0.000 1.170 381 A CA 1.060 53.153 52.037 0.094 0.000 0.656 381 A CB -0.408 18.652 19.000 0.100 0.000 0.821 381 A HN 0.545 nan 8.150 nan 0.000 0.449 382 G N -1.172 107.673 108.800 0.075 0.000 2.149 382 G HA2 -0.191 3.771 3.960 0.003 0.000 0.235 382 G HA3 -0.191 3.771 3.960 0.003 0.000 0.235 382 G C 0.245 175.397 174.900 0.419 0.000 1.018 382 G CA 0.337 45.508 45.100 0.120 0.000 0.728 382 G HN 0.583 nan 8.290 nan 0.000 0.508 383 T N 1.236 115.932 114.554 0.236 0.000 2.779 383 T HA 0.467 4.818 4.350 0.003 0.000 0.296 383 T C 0.416 175.223 174.700 0.178 0.000 0.938 383 T CA 0.375 62.593 62.100 0.197 0.000 1.119 383 T CB 0.814 69.759 68.868 0.128 0.000 0.891 383 T HN 0.470 nan 8.240 nan 0.000 0.526 384 Q N 3.047 122.957 119.800 0.182 0.000 2.316 384 Q HA 0.511 4.852 4.340 0.003 0.000 0.264 384 Q C -0.380 175.692 176.000 0.120 0.000 0.987 384 Q CA -0.749 55.152 55.803 0.162 0.000 0.852 384 Q CB 2.134 30.992 28.738 0.200 0.000 1.287 384 Q HN 0.645 nan 8.270 nan 0.000 0.448 385 E N 0.704 120.967 120.200 0.104 0.000 2.433 385 E HA 0.454 4.806 4.350 0.003 0.000 0.273 385 E C -0.971 175.677 176.600 0.079 0.000 0.950 385 E CA -1.064 55.385 56.400 0.082 0.000 0.796 385 E CB 1.706 31.445 29.700 0.066 0.000 1.330 385 E HN 0.170 nan 8.360 nan 0.000 0.455 386 V N 1.861 121.811 119.914 0.060 0.000 2.572 386 V HA -0.026 4.096 4.120 0.003 0.000 0.291 386 V C 0.398 176.521 176.094 0.047 0.000 1.039 386 V CA 0.578 62.907 62.300 0.050 0.000 1.055 386 V CB 0.656 32.490 31.823 0.018 0.000 0.969 386 V HN 0.632 nan 8.190 nan 0.000 0.482 387 I N 2.829 123.438 120.570 0.064 0.000 4.032 387 I HA 0.459 4.631 4.170 0.003 0.000 0.313 387 I C 0.923 177.046 176.117 0.010 0.000 1.272 387 I CA 0.730 62.067 61.300 0.062 0.000 1.307 387 I CB 0.527 38.597 38.000 0.116 0.000 1.155 387 I HN 0.750 nan 8.210 nan 0.000 0.431 388 G N -0.738 108.058 108.800 -0.007 0.000 2.646 388 G HA2 0.513 4.474 3.960 0.003 0.000 0.291 388 G HA3 0.513 4.474 3.960 0.003 0.000 0.291 388 G C -1.972 172.796 174.900 -0.220 0.000 1.445 388 G CA -0.525 44.438 45.100 -0.228 0.000 0.814 388 G HN -0.128 nan 8.290 nan 0.000 0.495 389 D N -0.996 119.122 120.400 -0.469 0.000 2.523 389 D HA 0.495 5.136 4.640 0.003 0.000 0.236 389 D C -1.673 174.401 176.300 -0.376 0.000 1.094 389 D CA -0.253 53.519 54.000 -0.379 0.000 0.942 389 D CB 2.938 43.411 40.800 -0.544 0.000 1.447 389 D HN 0.323 nan 8.370 nan 0.000 0.479 390 Y N 0.554 120.615 120.300 -0.397 0.000 2.373 390 Y HA 0.461 5.012 4.550 0.002 0.000 0.336 390 Y C -1.699 173.956 175.900 -0.408 0.000 0.979 390 Y CA -0.974 57.036 58.100 -0.150 0.000 1.080 390 Y CB 1.038 39.620 38.460 0.203 0.000 1.190 390 Y HN 0.201 nan 8.280 nan 0.000 0.446 391 F N 5.125 124.789 119.950 -0.476 0.000 2.347 391 F HA 0.391 4.919 4.527 0.002 0.000 0.366 391 F C 1.248 176.697 175.800 -0.585 0.000 1.107 391 F CA -0.228 57.549 58.000 -0.371 0.000 1.058 391 F CB 1.670 40.502 39.000 -0.279 0.000 1.236 391 F HN 0.803 nan 8.300 nan 0.000 0.456 392 G N 2.833 111.543 108.800 -0.151 0.000 2.476 392 G HA2 -0.291 3.671 3.960 0.003 0.000 0.218 392 G HA3 -0.291 3.671 3.960 0.003 0.000 0.218 392 G C 1.685 176.581 174.900 -0.006 0.000 1.164 392 G CA 0.853 45.978 45.100 0.041 0.000 0.768 392 G HN 0.573 nan 8.290 nan 0.000 0.560 393 K N 0.399 120.663 120.400 -0.227 0.000 2.025 393 K HA -0.071 4.251 4.320 0.003 0.000 0.207 393 K C 2.464 178.868 176.600 -0.328 0.000 1.049 393 K CA 1.503 57.395 56.287 -0.659 0.000 0.933 393 K CB -0.107 31.892 32.500 -0.834 0.000 0.714 393 K HN 0.429 nan 8.250 nan 0.000 0.438 394 E N -0.978 119.090 120.200 -0.220 0.000 2.208 394 E HA -0.007 4.344 4.350 0.003 0.000 0.193 394 E C 0.748 177.284 176.600 -0.106 0.000 0.988 394 E CA 0.563 56.872 56.400 -0.151 0.000 0.828 394 E CB 0.119 29.735 29.700 -0.140 0.000 0.763 394 E HN 0.543 nan 8.360 nan 0.000 0.478 395 G N 1.970 110.667 108.800 -0.171 0.000 2.225 395 G HA2 -0.314 3.648 3.960 0.003 0.000 0.264 395 G HA3 -0.314 3.648 3.960 0.003 0.000 0.264 395 G C -0.327 174.543 174.900 -0.050 0.000 1.060 395 G CA 0.123 45.158 45.100 -0.107 0.000 0.833 395 G HN 0.111 nan 8.290 nan 0.000 0.498 396 R N -0.929 119.455 120.500 -0.193 0.000 2.480 396 R HA 0.599 4.940 4.340 0.003 0.000 0.306 396 R C -0.847 175.544 176.300 0.152 0.000 0.958 396 R CA -0.911 55.219 56.100 0.051 0.000 0.861 396 R CB 1.615 31.946 30.300 0.051 0.000 1.171 396 R HN 0.173 nan 8.270 nan 0.000 0.445 397 F N 3.227 123.311 119.950 0.224 0.000 2.404 397 F HA 0.279 4.807 4.527 0.003 0.000 0.339 397 F C -0.348 175.489 175.800 0.062 0.000 1.105 397 F CA -0.546 57.585 58.000 0.217 0.000 1.087 397 F CB 1.106 40.205 39.000 0.164 0.000 1.143 397 F HN 0.525 nan 8.300 nan 0.000 0.491 398 E N 6.528 126.262 120.200 -0.776 0.000 2.304 398 E HA 0.326 4.678 4.350 0.003 0.000 0.277 398 E C -1.361 174.808 176.600 -0.719 0.000 0.898 398 E CA -1.141 54.938 56.400 -0.535 0.000 0.764 398 E CB 1.656 31.262 29.700 -0.156 0.000 1.216 398 E HN 0.394 nan 8.360 nan 0.000 0.419 399 M N 2.031 121.323 119.600 -0.514 0.000 2.240 399 M HA 0.280 4.761 4.480 0.003 0.000 0.333 399 M C 0.443 176.637 176.300 -0.177 0.000 1.110 399 M CA 0.064 55.167 55.300 -0.329 0.000 1.173 399 M CB 0.231 32.737 32.600 -0.156 0.000 1.458 399 M HN 0.561 nan 8.290 nan 0.000 0.458 400 R N 1.145 121.577 120.500 -0.112 0.000 2.459 400 R HA 0.451 4.793 4.340 0.003 0.000 0.281 400 R C -1.784 174.499 176.300 -0.028 0.000 1.050 400 R CA -1.420 54.645 56.100 -0.059 0.000 1.055 400 R CB -0.168 30.108 30.300 -0.039 0.000 1.045 400 R HN 0.486 nan 8.270 nan 0.000 0.495 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 401 P CB 0.000 31.695 31.700 -0.008 0.000 0.726