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 3kpv_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.706 177.584 0.203 0.000 1.274 24 A CA 0.000 52.147 52.037 0.184 0.000 0.836 24 A CB 0.000 19.057 19.000 0.095 0.000 0.831 25 S N 1.515 117.302 115.700 0.144 0.000 2.436 25 S HA 0.226 4.697 4.470 0.001 0.000 0.228 25 S C 2.037 176.712 174.600 0.126 0.000 1.014 25 S CA 1.358 59.640 58.200 0.137 0.000 0.950 25 S CB -0.302 62.950 63.200 0.088 0.000 0.784 25 S HN 1.292 nan 8.310 nan 0.000 0.504 26 A N 0.943 123.813 122.820 0.082 0.000 1.940 26 A HA -0.099 4.221 4.320 0.001 0.000 0.219 26 A C 1.769 179.354 177.584 0.002 0.000 1.176 26 A CA 1.220 53.256 52.037 -0.001 0.000 0.631 26 A CB -1.032 17.914 19.000 -0.090 0.000 0.814 26 A HN 0.556 nan 8.150 nan 0.000 0.446 27 Y N -0.025 120.347 120.300 0.120 0.000 2.574 27 Y HA -0.141 4.410 4.550 0.001 0.000 0.294 27 Y C 2.351 178.372 175.900 0.202 0.000 1.142 27 Y CA 1.134 59.334 58.100 0.167 0.000 1.314 27 Y CB 0.148 38.672 38.460 0.107 0.000 0.991 27 Y HN 0.321 nan 8.280 nan 0.000 0.555 28 Q N -0.218 119.748 119.800 0.276 0.000 2.435 28 Q HA -0.024 4.317 4.340 0.001 0.000 0.207 28 Q C 1.523 177.624 176.000 0.169 0.000 0.956 28 Q CA 0.946 56.875 55.803 0.209 0.000 0.917 28 Q CB 0.020 28.853 28.738 0.158 0.000 0.997 28 Q HN 0.530 nan 8.270 nan 0.000 0.497 29 R N -1.077 119.516 120.500 0.155 0.000 2.365 29 R HA 0.151 4.492 4.340 0.001 0.000 0.223 29 R C 0.156 176.544 176.300 0.145 0.000 0.899 29 R CA -0.431 55.735 56.100 0.111 0.000 1.059 29 R CB 0.288 30.616 30.300 0.045 0.000 1.086 29 R HN 0.066 nan 8.270 nan 0.000 0.522 30 F N 3.399 123.375 119.950 0.045 0.000 2.580 30 F HA -0.105 4.423 4.527 0.001 0.000 0.398 30 F C 0.010 175.862 175.800 0.087 0.000 1.023 30 F CA 0.578 58.615 58.000 0.061 0.000 1.188 30 F CB 0.397 39.492 39.000 0.158 0.000 1.005 30 F HN -0.064 nan 8.300 nan 0.000 0.546 31 E N 8.626 128.696 120.200 -0.216 0.000 2.081 31 E HA 0.138 4.489 4.350 0.001 0.000 0.276 31 E C -1.856 174.659 176.600 -0.142 0.000 0.950 31 E CA -1.754 54.604 56.400 -0.071 0.000 0.776 31 E CB 1.244 30.912 29.700 -0.053 0.000 1.094 31 E HN 0.474 nan 8.360 nan 0.000 0.402 32 P HA -0.218 nan 4.420 nan 0.000 0.215 32 P C 1.141 178.535 177.300 0.157 0.000 1.157 32 P CA 1.136 64.401 63.100 0.275 0.000 0.874 32 P CB 0.303 32.174 31.700 0.285 0.000 0.790 33 R N -0.504 120.058 120.500 0.104 0.000 2.075 33 R HA 0.026 4.366 4.340 0.001 0.000 0.232 33 R C 2.258 178.587 176.300 0.049 0.000 1.126 33 R CA 1.644 57.794 56.100 0.084 0.000 0.963 33 R CB -1.885 28.470 30.300 0.091 0.000 0.858 33 R HN 0.172 nan 8.270 nan 0.000 0.435 34 A N 0.477 123.307 122.820 0.017 0.000 1.902 34 A HA -0.211 4.109 4.320 0.001 0.000 0.217 34 A C 2.124 179.702 177.584 -0.010 0.000 1.181 34 A CA 1.294 53.325 52.037 -0.011 0.000 0.623 34 A CB -0.752 18.222 19.000 -0.043 0.000 0.818 34 A HN 0.405 nan 8.150 nan 0.000 0.443 35 Y N 0.415 120.623 120.300 -0.153 0.000 2.181 35 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 35 Y C 1.929 177.830 175.900 0.003 0.000 1.146 35 Y CA 1.864 59.908 58.100 -0.093 0.000 1.164 35 Y CB -0.283 38.098 38.460 -0.131 0.000 0.982 35 Y HN 0.213 nan 8.280 nan 0.000 0.515 36 L N -0.085 121.144 121.223 0.009 0.000 2.046 36 L HA -0.216 4.125 4.340 0.001 0.000 0.208 36 L C 2.760 179.563 176.870 -0.111 0.000 1.077 36 L CA 1.728 56.465 54.840 -0.171 0.000 0.747 36 L CB -0.599 41.147 42.059 -0.523 0.000 0.896 36 L HN 0.141 nan 8.230 nan 0.000 0.432 37 R N 0.415 120.894 120.500 -0.035 0.000 2.082 37 R HA -0.195 4.146 4.340 0.001 0.000 0.234 37 R C 2.125 178.375 176.300 -0.084 0.000 1.136 37 R CA 2.079 58.176 56.100 -0.005 0.000 0.935 37 R CB -0.178 30.127 30.300 0.009 0.000 0.842 37 R HN 0.376 nan 8.270 nan 0.000 0.430 38 N N 0.306 118.922 118.700 -0.139 0.000 2.289 38 N HA -0.123 4.618 4.740 0.001 0.000 0.184 38 N C 0.795 176.119 175.510 -0.311 0.000 1.016 38 N CA 1.180 54.121 53.050 -0.181 0.000 0.872 38 N CB -0.144 38.254 38.487 -0.149 0.000 0.973 38 N HN 0.393 nan 8.380 nan 0.000 0.433 39 N N -1.288 117.126 118.700 -0.477 0.000 2.360 39 N HA 0.082 4.822 4.740 0.001 0.000 0.211 39 N C 0.152 175.086 175.510 -0.962 0.000 1.147 39 N CA 0.211 52.774 53.050 -0.811 0.000 0.866 39 N CB 0.463 38.220 38.487 -1.216 0.000 1.206 39 N HN 0.258 nan 8.380 nan 0.000 0.478 40 Y N 0.427 120.589 120.300 -0.230 0.000 2.588 40 Y HA 0.538 5.089 4.550 0.001 0.000 0.247 40 Y C 0.541 176.494 175.900 0.088 0.000 1.157 40 Y CA -0.510 57.544 58.100 -0.077 0.000 1.215 40 Y CB 0.910 39.218 38.460 -0.254 0.000 1.245 40 Y HN -0.089 nan 8.280 nan 0.000 0.534 41 A N 0.240 123.113 122.820 0.089 0.000 2.350 41 A HA 0.736 5.057 4.320 0.001 0.000 0.318 41 A C -2.728 174.849 177.584 -0.011 0.000 1.132 41 A CA -2.106 49.973 52.037 0.070 0.000 0.811 41 A CB 0.583 19.623 19.000 0.067 0.000 1.313 41 A HN -0.134 nan 8.150 nan 0.000 0.454 42 P HA 0.069 nan 4.420 nan 0.000 0.266 42 P C -1.705 175.573 177.300 -0.037 0.000 1.193 42 P CA -0.429 62.653 63.100 -0.031 0.000 0.770 42 P CB 0.219 31.903 31.700 -0.026 0.000 0.836 43 P HA 0.050 nan 4.420 nan 0.000 0.226 43 P C 1.161 178.432 177.300 -0.049 0.000 1.161 43 P CA 1.034 64.126 63.100 -0.013 0.000 0.804 43 P CB 0.311 32.036 31.700 0.042 0.000 0.829 44 R N -0.065 120.370 120.500 -0.108 0.000 2.159 44 R HA -0.030 4.311 4.340 0.001 0.000 0.237 44 R C 2.235 178.443 176.300 -0.155 0.000 1.131 44 R CA 1.592 57.589 56.100 -0.172 0.000 0.982 44 R CB -0.953 29.182 30.300 -0.276 0.000 0.868 44 R HN 0.257 nan 8.270 nan 0.000 0.453 45 G N 0.490 109.233 108.800 -0.095 0.000 3.042 45 G HA2 -0.112 3.848 3.960 0.001 0.000 0.212 45 G HA3 -0.112 3.848 3.960 0.001 0.000 0.212 45 G C -0.174 174.665 174.900 -0.101 0.000 1.166 45 G CA -0.345 44.754 45.100 -0.002 0.000 0.767 45 G HN 0.180 nan 8.290 nan 0.000 0.546 46 D N 0.416 120.754 120.400 -0.104 0.000 2.450 46 D HA 0.127 4.768 4.640 0.001 0.000 0.247 46 D C 1.364 177.533 176.300 -0.217 0.000 1.162 46 D CA 0.086 54.007 54.000 -0.132 0.000 0.879 46 D CB 0.610 41.370 40.800 -0.066 0.000 1.163 46 D HN 0.033 nan 8.370 nan 0.000 0.472 47 L N 3.182 124.207 121.223 -0.330 0.000 2.664 47 L HA 0.088 4.428 4.340 0.001 0.000 0.233 47 L C 2.000 178.643 176.870 -0.379 0.000 1.113 47 L CA -0.323 54.176 54.840 -0.569 0.000 0.896 47 L CB 0.027 41.414 42.059 -1.120 0.000 1.163 47 L HN 0.545 nan 8.230 nan 0.000 0.497 48 C N 0.227 119.450 119.300 -0.127 0.000 2.429 48 C HA -0.104 4.357 4.460 0.001 0.000 0.277 48 C C 1.542 176.549 174.990 0.028 0.000 1.262 48 C CA 0.447 59.477 59.018 0.019 0.000 1.733 48 C CB -0.906 26.839 27.740 0.009 0.000 2.010 48 C HN 0.481 nan 8.230 nan 0.000 0.483 49 N N 1.237 119.936 118.700 -0.002 0.000 2.430 49 N HA 0.115 4.855 4.740 0.001 0.000 0.265 49 N C -1.554 173.979 175.510 0.038 0.000 1.100 49 N CA -1.644 51.421 53.050 0.024 0.000 0.961 49 N CB 1.229 39.732 38.487 0.027 0.000 1.075 49 N HN 0.237 nan 8.380 nan 0.000 0.478 50 P HA -0.000 nan 4.420 nan 0.000 0.230 50 P C 0.103 177.473 177.300 0.116 0.000 1.158 50 P CA 0.664 63.813 63.100 0.082 0.000 0.769 50 P CB 0.463 32.214 31.700 0.085 0.000 0.807 51 N N -0.070 118.707 118.700 0.127 0.000 2.398 51 N HA 0.049 4.789 4.740 0.001 0.000 0.188 51 N C 1.197 176.853 175.510 0.243 0.000 1.122 51 N CA 0.301 53.467 53.050 0.194 0.000 0.866 51 N CB -0.076 38.508 38.487 0.161 0.000 0.970 51 N HN 0.152 nan 8.380 nan 0.000 0.462 52 G N -0.291 108.591 108.800 0.136 0.000 2.562 52 G HA2 0.200 4.161 3.960 0.001 0.000 0.275 52 G HA3 0.200 4.161 3.960 0.001 0.000 0.275 52 G C 1.165 175.965 174.900 -0.167 0.000 1.196 52 G CA -0.516 44.623 45.100 0.066 0.000 0.908 52 G HN 0.040 nan 8.290 nan 0.000 0.524 53 V N 1.695 121.403 119.914 -0.344 0.000 2.407 53 V HA -0.061 4.059 4.120 0.001 0.000 0.248 53 V C 2.640 178.590 176.094 -0.241 0.000 1.055 53 V CA 3.093 64.995 62.300 -0.664 0.000 1.049 53 V CB -0.890 30.682 31.823 -0.418 0.000 0.662 53 V HN 0.849 nan 8.190 nan 0.000 0.455 54 G N 0.067 108.782 108.800 -0.141 0.000 2.511 54 G HA2 -0.203 3.757 3.960 0.001 0.000 0.216 54 G HA3 -0.203 3.757 3.960 0.001 0.000 0.216 54 G C -0.145 174.748 174.900 -0.013 0.000 1.218 54 G CA 1.184 46.257 45.100 -0.044 0.000 0.788 54 G HN 0.537 nan 8.290 nan 0.000 0.560 55 P HA -0.143 nan 4.420 nan 0.000 0.215 55 P C 1.333 178.659 177.300 0.044 0.000 1.153 55 P CA 1.153 64.242 63.100 -0.018 0.000 0.853 55 P CB -0.130 31.560 31.700 -0.017 0.000 0.788 56 W N 1.423 122.628 121.300 -0.159 0.000 2.335 56 W HA -0.186 4.474 4.660 0.001 0.000 0.311 56 W C 2.045 178.488 176.519 -0.128 0.000 1.213 56 W CA 1.786 59.034 57.345 -0.161 0.000 1.274 56 W CB -0.409 28.851 29.460 -0.335 0.000 1.148 56 W HN -0.184 nan 8.180 nan 0.000 0.498 57 K N -0.068 120.470 120.400 0.230 0.000 2.026 57 K HA -0.200 4.120 4.320 0.001 0.000 0.208 57 K C 1.991 178.589 176.600 -0.003 0.000 1.048 57 K CA 1.926 58.310 56.287 0.162 0.000 0.929 57 K CB -0.905 31.810 32.500 0.358 0.000 0.713 57 K HN 0.291 nan 8.250 nan 0.000 0.439 58 L N 0.546 121.814 121.223 0.076 0.000 2.079 58 L HA -0.180 4.161 4.340 0.001 0.000 0.210 58 L C 2.763 179.594 176.870 -0.065 0.000 1.081 58 L CA 1.154 56.040 54.840 0.076 0.000 0.752 58 L CB -0.419 41.722 42.059 0.136 0.000 0.896 58 L HN 0.216 nan 8.230 nan 0.000 0.433 59 R N -0.521 119.883 120.500 -0.161 0.000 2.073 59 R HA -0.164 4.176 4.340 0.001 0.000 0.234 59 R C 2.516 178.563 176.300 -0.422 0.000 1.134 59 R CA 1.906 57.862 56.100 -0.240 0.000 0.952 59 R CB -0.382 29.767 30.300 -0.251 0.000 0.850 59 R HN 0.382 nan 8.270 nan 0.000 0.433 60 C N 0.553 119.413 119.300 -0.734 0.000 2.413 60 C HA -0.112 4.348 4.460 0.001 0.000 0.276 60 C C 2.582 177.028 174.990 -0.907 0.000 1.236 60 C CA 0.695 59.014 59.018 -1.165 0.000 1.735 60 C CB -0.949 25.645 27.740 -1.911 0.000 2.031 60 C HN 0.492 nan 8.230 nan 0.000 0.474 61 L N 0.926 121.869 121.223 -0.466 0.000 2.017 61 L HA -0.151 4.189 4.340 0.001 0.000 0.208 61 L C 2.877 179.782 176.870 0.058 0.000 1.073 61 L CA 1.739 56.542 54.840 -0.062 0.000 0.745 61 L CB -0.804 41.317 42.059 0.104 0.000 0.894 61 L HN 0.342 nan 8.230 nan 0.000 0.432 62 A N -0.479 122.329 122.820 -0.021 0.000 1.873 62 A HA -0.235 4.086 4.320 0.001 0.000 0.215 62 A C 2.228 179.794 177.584 -0.031 0.000 1.186 62 A CA 1.491 53.543 52.037 0.026 0.000 0.616 62 A CB -0.499 18.501 19.000 0.000 0.000 0.823 62 A HN 0.454 nan 8.150 nan 0.000 0.442 63 Q N -0.770 118.949 119.800 -0.135 0.000 2.124 63 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 63 Q C 2.163 178.049 176.000 -0.190 0.000 0.977 63 Q CA 2.001 57.720 55.803 -0.141 0.000 0.850 63 Q CB -0.415 28.221 28.738 -0.171 0.000 0.901 63 Q HN 0.684 nan 8.270 nan 0.000 0.429 64 T N 0.332 114.700 114.554 -0.310 0.000 2.708 64 T HA -0.116 4.234 4.350 0.001 0.000 0.266 64 T C 1.321 175.594 174.700 -0.711 0.000 1.037 64 T CA 1.176 62.917 62.100 -0.598 0.000 1.146 64 T CB -0.292 68.144 68.868 -0.720 0.000 0.865 64 T HN 0.200 nan 8.240 nan 0.000 0.435 65 F N 1.334 121.029 119.950 -0.424 0.000 2.325 65 F HA 0.206 4.734 4.527 0.001 0.000 0.299 65 F C 2.560 178.147 175.800 -0.355 0.000 1.090 65 F CA 0.414 58.099 58.000 -0.525 0.000 1.392 65 F CB -0.394 38.249 39.000 -0.594 0.000 1.053 65 F HN 0.110 nan 8.300 nan 0.000 0.521 66 A N -0.029 122.772 122.820 -0.033 0.000 2.121 66 A HA -0.155 4.166 4.320 0.001 0.000 0.218 66 A C 2.235 179.813 177.584 -0.009 0.000 1.154 66 A CA 1.770 53.819 52.037 0.021 0.000 0.679 66 A CB -1.329 17.680 19.000 0.015 0.000 0.795 66 A HN 0.413 nan 8.150 nan 0.000 0.458 67 T N -3.786 110.717 114.554 -0.084 0.000 2.915 67 T HA 0.224 4.574 4.350 0.001 0.000 0.269 67 T C 1.672 176.366 174.700 -0.011 0.000 1.071 67 T CA 1.407 63.483 62.100 -0.041 0.000 1.132 67 T CB -0.562 68.273 68.868 -0.055 0.000 0.878 67 T HN 1.684 nan 8.240 nan 0.000 0.479 68 G N 1.219 109.996 108.800 -0.037 0.000 2.184 68 G HA2 -0.280 3.681 3.960 0.001 0.000 0.264 68 G HA3 -0.280 3.681 3.960 0.001 0.000 0.264 68 G C 0.604 175.503 174.900 -0.002 0.000 0.975 68 G CA 0.463 45.574 45.100 0.019 0.000 0.642 68 G HN 0.628 nan 8.290 nan 0.000 0.536 69 E N -0.804 119.364 120.200 -0.053 0.000 2.447 69 E HA 0.249 4.600 4.350 0.001 0.000 0.195 69 E C 0.387 176.883 176.600 -0.173 0.000 1.028 69 E CA 0.378 56.783 56.400 0.010 0.000 0.876 69 E CB 0.835 30.658 29.700 0.204 0.000 0.885 69 E HN 0.356 nan 8.360 nan 0.000 0.500 70 V N 2.222 121.929 119.914 -0.345 0.000 2.313 70 V HA 0.264 4.384 4.120 0.001 0.000 0.278 70 V C -0.247 175.855 176.094 0.013 0.000 1.017 70 V CA -0.418 61.658 62.300 -0.374 0.000 0.823 70 V CB 0.783 32.176 31.823 -0.716 0.000 1.010 70 V HN 0.161 nan 8.190 nan 0.000 0.443 71 S N 2.747 118.528 115.700 0.136 0.000 2.611 71 S HA 1.008 5.478 4.470 0.001 0.000 0.268 71 S C -0.287 174.293 174.600 -0.032 0.000 1.156 71 S CA -0.140 57.975 58.200 -0.141 0.000 0.817 71 S CB 2.117 65.276 63.200 -0.068 0.000 1.122 71 S HN 1.584 nan 8.310 nan 0.000 0.466 72 G N 0.488 109.119 108.800 -0.282 0.000 2.332 72 G HA2 0.309 4.270 3.960 0.001 0.000 0.265 72 G HA3 0.309 4.270 3.960 0.001 0.000 0.265 72 G C -0.364 174.529 174.900 -0.011 0.000 1.329 72 G CA -0.066 45.053 45.100 0.033 0.000 0.949 72 G HN 0.817 nan 8.290 nan 0.000 0.476 73 R N -0.773 119.855 120.500 0.213 0.000 2.225 73 R HA 0.336 4.676 4.340 0.001 0.000 0.194 73 R C 0.923 177.415 176.300 0.320 0.000 0.949 73 R CA 1.503 57.714 56.100 0.185 0.000 1.088 73 R CB 0.348 30.713 30.300 0.109 0.000 1.106 73 R HN 0.848 nan 8.270 nan 0.000 0.566 74 T N -1.062 113.701 114.554 0.348 0.000 2.863 74 T HA 0.569 4.920 4.350 0.001 0.000 0.285 74 T C -0.750 173.983 174.700 0.055 0.000 1.009 74 T CA -0.779 61.442 62.100 0.201 0.000 0.989 74 T CB 2.054 70.982 68.868 0.099 0.000 1.004 74 T HN 0.107 nan 8.240 nan 0.000 0.455 75 L N 2.904 124.068 121.223 -0.098 0.000 2.431 75 L HA 0.777 5.118 4.340 0.001 0.000 0.266 75 L C -1.787 174.986 176.870 -0.162 0.000 0.978 75 L CA -1.208 53.444 54.840 -0.312 0.000 0.822 75 L CB 1.641 43.307 42.059 -0.655 0.000 1.310 75 L HN 0.799 nan 8.230 nan 0.000 0.409 76 I N 3.151 123.635 120.570 -0.145 0.000 2.436 76 I HA 0.332 4.503 4.170 0.001 0.000 0.289 76 I C -1.144 174.908 176.117 -0.109 0.000 1.010 76 I CA -0.562 60.678 61.300 -0.100 0.000 1.098 76 I CB 1.889 39.850 38.000 -0.065 0.000 1.266 76 I HN 0.543 nan 8.210 nan 0.000 0.434 77 D N 7.090 127.425 120.400 -0.108 0.000 2.280 77 D HA 0.336 4.976 4.640 0.001 0.000 0.243 77 D C -0.579 175.662 176.300 -0.098 0.000 1.129 77 D CA -0.264 53.666 54.000 -0.116 0.000 0.848 77 D CB 0.959 41.674 40.800 -0.141 0.000 1.107 77 D HN 0.140 nan 8.370 nan 0.000 0.471 78 I N 3.220 123.735 120.570 -0.093 0.000 2.315 78 I HA 0.336 4.507 4.170 0.001 0.000 0.291 78 I C 1.360 177.425 176.117 -0.086 0.000 1.006 78 I CA -0.521 60.728 61.300 -0.084 0.000 1.265 78 I CB 0.409 38.361 38.000 -0.080 0.000 1.387 78 I HN 0.754 nan 8.210 nan 0.000 0.475 79 G N 4.584 113.330 108.800 -0.090 0.000 2.324 79 G HA2 -0.257 3.704 3.960 0.001 0.000 0.292 79 G HA3 -0.257 3.704 3.960 0.001 0.000 0.292 79 G C 0.902 175.752 174.900 -0.082 0.000 1.079 79 G CA 0.441 45.483 45.100 -0.096 0.000 1.026 79 G HN 0.620 nan 8.290 nan 0.000 0.506 80 S N -0.331 115.312 115.700 -0.095 0.000 2.383 80 S HA 0.200 4.670 4.470 0.001 0.000 0.229 80 S C 2.504 177.055 174.600 -0.082 0.000 1.030 80 S CA 1.588 59.722 58.200 -0.110 0.000 1.002 80 S CB -0.463 62.665 63.200 -0.121 0.000 0.829 80 S HN 2.466 nan 8.310 nan 0.000 0.467 81 G N 1.865 110.611 108.800 -0.090 0.000 2.564 81 G HA2 -0.258 3.703 3.960 0.001 0.000 0.273 81 G HA3 -0.258 3.703 3.960 0.001 0.000 0.273 81 G C -2.546 172.347 174.900 -0.012 0.000 1.242 81 G CA 0.080 45.129 45.100 -0.086 0.000 0.951 81 G HN 0.363 nan 8.290 nan 0.000 0.564 82 P HA 0.262 nan 4.420 nan 0.000 0.248 82 P C 0.187 177.555 177.300 0.112 0.000 1.708 82 P CA 1.037 64.210 63.100 0.120 0.000 1.062 82 P CB 0.056 31.875 31.700 0.198 0.000 1.562 83 T N -3.111 111.410 114.554 -0.055 0.000 2.887 83 T HA 0.460 4.810 4.350 0.001 0.000 0.288 83 T C 0.673 174.908 174.700 -0.774 0.000 1.021 83 T CA -0.605 61.267 62.100 -0.380 0.000 1.000 83 T CB 2.042 70.742 68.868 -0.281 0.000 1.034 83 T HN -0.151 nan 8.240 nan 0.000 0.467 84 V N 0.120 119.140 119.914 -1.490 0.000 3.502 84 V HA 0.217 4.338 4.120 0.001 0.000 0.288 84 V C 1.794 177.271 176.094 -1.029 0.000 1.461 84 V CA 0.469 62.059 62.300 -1.183 0.000 1.029 84 V CB -1.655 29.348 31.823 -1.368 0.000 0.843 84 V HN 0.945 nan 8.190 nan 0.000 0.438 85 Y N 2.768 122.366 120.300 -1.171 0.000 2.256 85 Y HA -0.182 4.369 4.550 0.001 0.000 0.288 85 Y C 2.323 178.050 175.900 -0.287 0.000 1.155 85 Y CA 1.834 59.572 58.100 -0.603 0.000 1.203 85 Y CB -0.851 37.311 38.460 -0.496 0.000 0.980 85 Y HN 0.446 nan 8.280 nan 0.000 0.530 86 Q N 1.333 120.322 119.800 -1.351 0.000 2.541 86 Q HA -0.037 4.304 4.340 0.001 0.000 0.215 86 Q C 1.019 176.785 176.000 -0.389 0.000 0.977 86 Q CA 1.206 56.500 55.803 -0.848 0.000 0.934 86 Q CB -0.355 27.856 28.738 -0.878 0.000 0.988 86 Q HN 0.754 nan 8.270 nan 0.000 0.521 87 L N -0.364 120.642 121.223 -0.361 0.000 2.966 87 L HA 0.200 4.540 4.340 0.001 0.000 0.262 87 L C 1.790 178.552 176.870 -0.180 0.000 1.165 87 L CA -0.161 54.535 54.840 -0.241 0.000 0.978 87 L CB 0.125 42.048 42.059 -0.227 0.000 1.337 87 L HN 0.030 nan 8.230 nan 0.000 0.563 88 L N -0.347 120.792 121.223 -0.140 0.000 2.042 88 L HA -0.187 4.153 4.340 0.001 0.000 0.210 88 L C 2.445 179.279 176.870 -0.059 0.000 1.076 88 L CA 1.425 56.239 54.840 -0.042 0.000 0.749 88 L CB -0.339 41.747 42.059 0.045 0.000 0.893 88 L HN 0.198 nan 8.230 nan 0.000 0.432 89 S N -0.822 114.809 115.700 -0.115 0.000 2.446 89 S HA 0.063 4.534 4.470 0.001 0.000 0.225 89 S C 2.090 176.381 174.600 -0.515 0.000 1.016 89 S CA 0.724 58.814 58.200 -0.183 0.000 0.943 89 S CB 0.065 63.217 63.200 -0.080 0.000 0.786 89 S HN 0.444 nan 8.310 nan 0.000 0.508 90 A N 1.098 123.497 122.820 -0.701 0.000 1.968 90 A HA -0.118 4.202 4.320 0.001 0.000 0.217 90 A C 2.411 179.855 177.584 -0.234 0.000 1.169 90 A CA 1.411 52.873 52.037 -0.958 0.000 0.638 90 A CB -1.260 17.426 19.000 -0.523 0.000 0.812 90 A HN 0.790 nan 8.150 nan 0.000 0.446 91 C N -0.288 118.936 119.300 -0.128 0.000 2.419 91 C HA 0.002 4.462 4.460 0.001 0.000 0.283 91 C C 2.602 177.593 174.990 0.000 0.000 1.373 91 C CA 0.885 59.897 59.018 -0.010 0.000 1.781 91 C CB -1.698 26.038 27.740 -0.006 0.000 1.886 91 C HN 0.678 nan 8.230 nan 0.000 0.520 92 S N -0.900 114.771 115.700 -0.049 0.000 2.593 92 S HA 0.080 4.551 4.470 0.001 0.000 0.217 92 S C 0.828 175.222 174.600 -0.342 0.000 0.966 92 S CA 0.479 58.582 58.200 -0.161 0.000 0.914 92 S CB -0.917 62.166 63.200 -0.194 0.000 0.776 92 S HN 0.834 nan 8.310 nan 0.000 0.523 93 H N -0.506 118.483 119.070 -0.136 0.000 2.893 93 H HA 0.485 5.041 4.556 0.001 0.000 0.270 93 H C -1.048 173.874 175.328 -0.678 0.000 1.095 93 H CA -0.192 55.665 56.048 -0.318 0.000 1.186 93 H CB 0.444 30.070 29.762 -0.227 0.000 1.562 93 H HN 0.386 nan 8.280 nan 0.000 0.536 94 F N 0.531 120.507 119.950 0.044 0.000 2.653 94 F HA 0.165 4.693 4.527 0.001 0.000 0.327 94 F C 0.758 176.561 175.800 0.005 0.000 1.195 94 F CA -0.923 57.100 58.000 0.038 0.000 0.993 94 F CB 1.666 40.696 39.000 0.050 0.000 1.259 94 F HN 0.113 nan 8.300 nan 0.000 0.478 95 E N 0.083 120.361 120.200 0.131 0.000 2.285 95 E HA -0.068 4.283 4.350 0.001 0.000 0.194 95 E C -0.179 176.471 176.600 0.084 0.000 0.997 95 E CA 0.617 57.060 56.400 0.072 0.000 0.845 95 E CB 0.591 30.309 29.700 0.031 0.000 0.782 95 E HN 0.394 nan 8.360 nan 0.000 0.491 96 D N 1.021 121.493 120.400 0.119 0.000 2.471 96 D HA 0.303 4.943 4.640 0.001 0.000 0.245 96 D C -0.981 175.365 176.300 0.077 0.000 1.116 96 D CA -0.525 53.524 54.000 0.082 0.000 0.853 96 D CB 1.007 41.848 40.800 0.069 0.000 1.123 96 D HN 0.082 nan 8.370 nan 0.000 0.540 97 I N 2.183 122.778 120.570 0.043 0.000 2.509 97 I HA 0.243 4.414 4.170 0.001 0.000 0.293 97 I C -0.020 176.091 176.117 -0.010 0.000 1.020 97 I CA -0.652 60.651 61.300 0.005 0.000 1.088 97 I CB 2.380 40.380 38.000 0.000 0.000 1.267 97 I HN 0.128 nan 8.210 nan 0.000 0.430 98 T N 6.848 121.383 114.554 -0.033 0.000 2.786 98 T HA 0.552 4.903 4.350 0.001 0.000 0.283 98 T C -0.161 174.508 174.700 -0.051 0.000 0.992 98 T CA -0.525 61.556 62.100 -0.032 0.000 0.954 98 T CB 1.065 69.915 68.868 -0.030 0.000 0.934 98 T HN 0.371 nan 8.240 nan 0.000 0.440 99 M N 2.891 122.464 119.600 -0.044 0.000 2.478 99 M HA 0.590 5.071 4.480 0.001 0.000 0.327 99 M C 0.317 176.585 176.300 -0.053 0.000 1.187 99 M CA -0.713 54.551 55.300 -0.061 0.000 1.022 99 M CB 1.911 34.477 32.600 -0.057 0.000 1.629 99 M HN 0.735 nan 8.290 nan 0.000 0.461 100 T N -1.477 113.038 114.554 -0.065 0.000 2.894 100 T HA 0.755 5.105 4.350 0.001 0.000 0.309 100 T C -1.542 173.118 174.700 -0.067 0.000 1.208 100 T CA -0.814 61.250 62.100 -0.059 0.000 1.016 100 T CB 2.601 71.435 68.868 -0.056 0.000 1.192 100 T HN 0.733 nan 8.240 nan 0.000 0.491 101 D N -0.584 119.779 120.400 -0.062 0.000 2.653 101 D HA 0.400 5.041 4.640 0.001 0.000 0.258 101 D C -0.380 175.896 176.300 -0.039 0.000 1.252 101 D CA -0.690 53.269 54.000 -0.068 0.000 0.777 101 D CB 1.412 42.155 40.800 -0.095 0.000 1.339 101 D HN 0.432 nan 8.370 nan 0.000 0.422 102 F N 1.167 120.996 119.950 -0.202 0.000 2.416 102 F HA 0.404 4.931 4.527 0.001 0.000 0.296 102 F C -0.162 175.553 175.800 -0.141 0.000 1.099 102 F CA 0.562 58.452 58.000 -0.182 0.000 1.427 102 F CB 0.274 39.122 39.000 -0.253 0.000 1.079 102 F HN 0.212 nan 8.300 nan 0.000 0.536 103 L N 0.980 122.124 121.223 -0.132 0.000 2.289 103 L HA 0.215 4.555 4.340 0.001 0.000 0.285 103 L C 1.392 178.194 176.870 -0.115 0.000 1.049 103 L CA -0.379 54.372 54.840 -0.148 0.000 0.804 103 L CB 1.626 43.640 42.059 -0.074 0.000 1.195 103 L HN 0.009 nan 8.230 nan 0.000 0.428 104 E N 2.707 122.842 120.200 -0.110 0.000 2.085 104 E HA -0.203 4.147 4.350 0.001 0.000 0.194 104 E C 1.611 178.207 176.600 -0.006 0.000 0.994 104 E CA 2.064 58.429 56.400 -0.059 0.000 0.801 104 E CB 0.050 29.718 29.700 -0.054 0.000 0.743 104 E HN 0.550 nan 8.360 nan 0.000 0.453 105 V N -0.525 119.403 119.914 0.023 0.000 2.343 105 V HA -0.291 3.830 4.120 0.001 0.000 0.247 105 V C 1.920 178.064 176.094 0.084 0.000 1.051 105 V CA 2.310 64.654 62.300 0.072 0.000 1.036 105 V CB -1.191 30.705 31.823 0.121 0.000 0.654 105 V HN 0.252 nan 8.190 nan 0.000 0.451 106 N N 0.437 119.170 118.700 0.055 0.000 2.120 106 N HA -0.137 4.603 4.740 0.001 0.000 0.188 106 N C 2.093 177.628 175.510 0.040 0.000 1.024 106 N CA 1.625 54.703 53.050 0.048 0.000 0.852 106 N CB -0.226 38.234 38.487 -0.044 0.000 1.003 106 N HN 0.503 nan 8.380 nan 0.000 0.424 107 R N 0.929 121.436 120.500 0.011 0.000 2.096 107 R HA -0.123 4.218 4.340 0.001 0.000 0.235 107 R C 2.121 178.450 176.300 0.047 0.000 1.127 107 R CA 1.126 57.235 56.100 0.015 0.000 0.968 107 R CB -0.262 30.031 30.300 -0.012 0.000 0.861 107 R HN 0.426 nan 8.270 nan 0.000 0.440 108 Q N 0.282 120.115 119.800 0.054 0.000 2.084 108 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 108 Q C 1.967 178.033 176.000 0.109 0.000 0.978 108 Q CA 1.429 57.276 55.803 0.073 0.000 0.844 108 Q CB 0.006 28.784 28.738 0.067 0.000 0.898 108 Q HN 0.195 nan 8.270 nan 0.000 0.426 109 E N 0.713 120.988 120.200 0.125 0.000 2.106 109 E HA -0.134 4.216 4.350 0.001 0.000 0.192 109 E C 1.733 178.459 176.600 0.209 0.000 0.984 109 E CA 0.828 57.331 56.400 0.171 0.000 0.806 109 E CB -0.107 29.697 29.700 0.174 0.000 0.750 109 E HN 0.278 nan 8.360 nan 0.000 0.458 110 L N -0.655 120.664 121.223 0.161 0.000 2.017 110 L HA -0.082 4.259 4.340 0.001 0.000 0.208 110 L C 2.483 179.487 176.870 0.223 0.000 1.073 110 L CA 1.281 56.225 54.840 0.175 0.000 0.745 110 L CB -0.920 41.190 42.059 0.086 0.000 0.894 110 L HN 0.330 nan 8.230 nan 0.000 0.432 111 G N -0.289 108.604 108.800 0.155 0.000 2.469 111 G HA2 -0.279 3.682 3.960 0.001 0.000 0.219 111 G HA3 -0.279 3.682 3.960 0.001 0.000 0.219 111 G C 1.730 176.725 174.900 0.158 0.000 1.150 111 G CA 0.604 45.784 45.100 0.133 0.000 0.763 111 G HN 0.267 nan 8.290 nan 0.000 0.561 112 R N -1.258 119.351 120.500 0.183 0.000 2.105 112 R HA -0.145 4.195 4.340 0.001 0.000 0.239 112 R C 2.277 178.720 176.300 0.238 0.000 1.135 112 R CA 1.557 57.768 56.100 0.186 0.000 0.967 112 R CB -0.364 30.053 30.300 0.195 0.000 0.861 112 R HN 0.593 nan 8.270 nan 0.000 0.442 113 W N 0.978 122.368 121.300 0.150 0.000 2.443 113 W HA -0.027 4.633 4.660 0.001 0.000 0.296 113 W C 1.602 178.198 176.519 0.128 0.000 1.202 113 W CA 0.858 58.312 57.345 0.183 0.000 1.312 113 W CB -0.199 29.431 29.460 0.284 0.000 1.120 113 W HN -0.072 nan 8.180 nan 0.000 0.536 114 L N 0.585 121.977 121.223 0.281 0.000 2.131 114 L HA -0.226 4.114 4.340 0.001 0.000 0.210 114 L C 2.049 178.873 176.870 -0.076 0.000 1.092 114 L CA 1.052 55.939 54.840 0.077 0.000 0.759 114 L CB -0.704 41.458 42.059 0.171 0.000 0.903 114 L HN 0.045 nan 8.230 nan 0.000 0.435 115 Q N -0.239 119.546 119.800 -0.025 0.000 2.247 115 Q HA 0.056 4.397 4.340 0.001 0.000 0.204 115 Q C 0.005 175.966 176.000 -0.065 0.000 0.872 115 Q CA 0.005 55.785 55.803 -0.038 0.000 0.951 115 Q CB 0.477 29.219 28.738 0.008 0.000 1.099 115 Q HN 0.434 nan 8.270 nan 0.000 0.501 116 E N 0.989 121.116 120.200 -0.121 0.000 2.440 116 E HA -0.219 4.132 4.350 0.001 0.000 0.246 116 E C -0.672 175.915 176.600 -0.022 0.000 1.165 116 E CA 0.487 56.819 56.400 -0.114 0.000 0.726 116 E CB -1.078 28.541 29.700 -0.136 0.000 1.271 116 E HN 0.497 nan 8.360 nan 0.000 0.397 117 E N 0.311 120.524 120.200 0.022 0.000 2.376 117 E HA 0.215 4.565 4.350 0.001 0.000 0.254 117 E C -2.215 174.422 176.600 0.062 0.000 1.213 117 E CA -1.667 54.759 56.400 0.043 0.000 0.945 117 E CB 0.358 30.093 29.700 0.059 0.000 1.057 117 E HN -0.030 nan 8.360 nan 0.000 0.479 118 P HA 0.121 nan 4.420 nan 0.000 0.279 118 P C 0.189 177.536 177.300 0.079 0.000 1.239 118 P CA 0.272 63.408 63.100 0.059 0.000 0.789 118 P CB 0.795 32.522 31.700 0.045 0.000 0.933 119 G N 1.418 110.267 108.800 0.082 0.000 2.179 119 G HA2 -0.165 3.795 3.960 0.001 0.000 0.260 119 G HA3 -0.165 3.795 3.960 0.001 0.000 0.260 119 G C 0.473 175.458 174.900 0.142 0.000 0.977 119 G CA -0.038 45.118 45.100 0.095 0.000 0.641 119 G HN 0.848 nan 8.290 nan 0.000 0.533 120 A N -0.191 122.733 122.820 0.172 0.000 2.520 120 A HA 0.514 4.835 4.320 0.001 0.000 0.235 120 A C 0.380 178.130 177.584 0.277 0.000 1.065 120 A CA 0.233 52.438 52.037 0.280 0.000 0.764 120 A CB 0.170 19.369 19.000 0.332 0.000 1.002 120 A HN 1.319 nan 8.150 nan 0.000 0.502 121 F N 1.633 121.678 119.950 0.157 0.000 2.545 121 F HA 0.204 4.731 4.527 0.001 0.000 0.348 121 F C 0.787 176.563 175.800 -0.041 0.000 1.163 121 F CA 0.344 58.302 58.000 -0.069 0.000 1.331 121 F CB 0.491 39.311 39.000 -0.299 0.000 1.138 121 F HN 0.653 nan 8.300 nan 0.000 0.602 122 N N 4.520 122.740 118.700 -0.800 0.000 2.462 122 N HA 0.087 4.827 4.740 0.001 0.000 0.242 122 N C -0.638 174.611 175.510 -0.436 0.000 1.010 122 N CA -0.396 52.421 53.050 -0.388 0.000 0.939 122 N CB 0.044 38.321 38.487 -0.351 0.000 1.127 122 N HN 0.640 nan 8.380 nan 0.000 0.509 123 W N 1.859 123.252 121.300 0.156 0.000 3.316 123 W HA 0.099 4.759 4.660 0.001 0.000 0.327 123 W C 2.056 178.708 176.519 0.222 0.000 1.232 123 W CA -0.167 57.275 57.345 0.161 0.000 1.805 123 W CB 0.180 29.580 29.460 -0.100 0.000 1.090 123 W HN 0.643 nan 8.180 nan 0.000 0.654 124 S N 0.058 115.903 115.700 0.242 0.000 2.383 124 S HA -0.262 4.209 4.470 0.001 0.000 0.229 124 S C 1.896 176.396 174.600 -0.167 0.000 1.030 124 S CA 1.092 59.242 58.200 -0.084 0.000 1.002 124 S CB -0.376 62.493 63.200 -0.552 0.000 0.829 124 S HN 0.062 nan 8.310 nan 0.000 0.467 125 M N 0.625 120.193 119.600 -0.052 0.000 2.108 125 M HA -0.041 4.440 4.480 0.001 0.000 0.261 125 M C 2.033 178.361 176.300 0.047 0.000 1.066 125 M CA 1.485 56.748 55.300 -0.062 0.000 1.107 125 M CB -1.688 30.836 32.600 -0.125 0.000 1.356 125 M HN 0.399 nan 8.290 nan 0.000 0.406 126 Y N 0.263 120.663 120.300 0.167 0.000 2.220 126 Y HA -0.083 4.467 4.550 0.001 0.000 0.291 126 Y C 2.743 178.779 175.900 0.227 0.000 1.129 126 Y CA 1.440 59.681 58.100 0.235 0.000 1.161 126 Y CB -0.903 37.768 38.460 0.352 0.000 0.997 126 Y HN 0.240 nan 8.280 nan 0.000 0.522 127 S N -0.023 115.911 115.700 0.390 0.000 2.359 127 S HA -0.277 4.193 4.470 0.001 0.000 0.224 127 S C 1.900 176.670 174.600 0.283 0.000 1.035 127 S CA 1.592 60.004 58.200 0.352 0.000 1.018 127 S CB -0.478 63.012 63.200 0.485 0.000 0.876 127 S HN 0.511 nan 8.310 nan 0.000 0.448 128 Q N 0.198 120.089 119.800 0.152 0.000 2.061 128 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 128 Q C 2.154 178.183 176.000 0.047 0.000 0.984 128 Q CA 1.489 57.330 55.803 0.063 0.000 0.846 128 Q CB -0.250 28.392 28.738 -0.160 0.000 0.902 128 Q HN 0.627 nan 8.270 nan 0.000 0.421 129 H N -0.655 118.433 119.070 0.030 0.000 2.389 129 H HA -0.028 4.528 4.556 0.001 0.000 0.299 129 H C 2.033 177.396 175.328 0.059 0.000 1.081 129 H CA 1.230 57.290 56.048 0.019 0.000 1.345 129 H CB 0.113 29.852 29.762 -0.038 0.000 1.393 129 H HN 0.327 nan 8.280 nan 0.000 0.520 130 A N 0.383 123.324 122.820 0.203 0.000 1.933 130 A HA -0.171 4.150 4.320 0.001 0.000 0.218 130 A C 2.790 180.436 177.584 0.103 0.000 1.175 130 A CA 1.440 53.566 52.037 0.148 0.000 0.628 130 A CB -1.030 18.064 19.000 0.157 0.000 0.814 130 A HN 0.480 nan 8.150 nan 0.000 0.444 131 C N -1.256 118.111 119.300 0.112 0.000 2.432 131 C HA -0.051 4.409 4.460 0.001 0.000 0.277 131 C C 2.500 177.515 174.990 0.042 0.000 1.249 131 C CA 0.903 59.973 59.018 0.088 0.000 1.725 131 C CB -1.383 26.436 27.740 0.131 0.000 2.028 131 C HN 0.563 nan 8.230 nan 0.000 0.477 132 L N 0.953 122.176 121.223 0.000 0.000 1.956 132 L HA -0.154 4.187 4.340 0.001 0.000 0.216 132 L C 2.312 179.179 176.870 -0.006 0.000 1.073 132 L CA 1.870 56.685 54.840 -0.041 0.000 0.762 132 L CB -1.184 40.781 42.059 -0.156 0.000 0.889 132 L HN 0.332 nan 8.230 nan 0.000 0.433 133 I N -0.886 119.693 120.570 0.016 0.000 2.194 133 I HA -0.334 3.836 4.170 0.001 0.000 0.246 133 I C 2.359 178.489 176.117 0.022 0.000 1.093 133 I CA 1.399 62.714 61.300 0.025 0.000 1.355 133 I CB -0.398 37.627 38.000 0.041 0.000 1.046 133 I HN 0.383 nan 8.210 nan 0.000 0.413 134 E N 0.627 120.847 120.200 0.033 0.000 2.150 134 E HA -0.091 4.259 4.350 0.001 0.000 0.193 134 E C 1.372 177.988 176.600 0.027 0.000 0.985 134 E CA 0.705 57.126 56.400 0.035 0.000 0.814 134 E CB -0.155 29.572 29.700 0.046 0.000 0.752 134 E HN 0.612 nan 8.360 nan 0.000 0.466 135 G N 1.605 110.419 108.800 0.022 0.000 2.295 135 G HA2 -0.326 3.635 3.960 0.001 0.000 0.287 135 G HA3 -0.326 3.635 3.960 0.001 0.000 0.287 135 G C 0.311 175.220 174.900 0.016 0.000 1.055 135 G CA 0.845 45.954 45.100 0.016 0.000 0.922 135 G HN 0.247 nan 8.290 nan 0.000 0.503 136 K N -0.509 119.902 120.400 0.017 0.000 2.414 136 K HA 0.449 4.770 4.320 0.001 0.000 0.204 136 K C 1.761 178.366 176.600 0.009 0.000 1.026 136 K CA 0.132 56.425 56.287 0.011 0.000 1.108 136 K CB 0.769 33.274 32.500 0.009 0.000 0.855 136 K HN 1.251 nan 8.250 nan 0.000 0.517 137 G N 2.147 110.955 108.800 0.014 0.000 2.155 137 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 137 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 137 G C -0.218 174.692 174.900 0.016 0.000 0.983 137 G CA 0.221 45.329 45.100 0.013 0.000 0.676 137 G HN 0.453 nan 8.290 nan 0.000 0.528 138 E N 0.501 120.715 120.200 0.023 0.000 2.316 138 E HA 0.398 4.748 4.350 0.001 0.000 0.275 138 E C 1.442 178.069 176.600 0.046 0.000 1.029 138 E CA -0.281 56.133 56.400 0.024 0.000 0.871 138 E CB 0.317 30.034 29.700 0.027 0.000 1.022 138 E HN 0.659 nan 8.360 nan 0.000 0.418 139 C N 5.634 124.941 119.300 0.013 0.000 2.652 139 C HA 0.221 4.682 4.460 0.001 0.000 0.412 139 C C 1.869 176.872 174.990 0.022 0.000 1.294 139 C CA -0.778 58.238 59.018 -0.003 0.000 2.127 139 C CB -0.441 27.229 27.740 -0.117 0.000 2.691 139 C HN 1.048 nan 8.230 nan 0.000 0.615 140 W N 1.793 123.121 121.300 0.047 0.000 2.392 140 W HA -0.061 4.600 4.660 0.001 0.000 0.279 140 W C 1.379 177.951 176.519 0.087 0.000 1.225 140 W CA 1.197 58.589 57.345 0.079 0.000 1.233 140 W CB -1.140 28.381 29.460 0.100 0.000 1.122 140 W HN 0.773 nan 8.180 nan 0.000 0.561 141 Q N 1.218 120.669 119.800 -0.581 0.000 2.119 141 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 141 Q C 1.687 177.577 176.000 -0.183 0.000 0.972 141 Q CA 2.168 57.668 55.803 -0.504 0.000 0.847 141 Q CB -0.536 27.787 28.738 -0.691 0.000 0.903 141 Q HN 0.120 nan 8.270 nan 0.000 0.433 142 D N 0.063 120.382 120.400 -0.135 0.000 2.144 142 D HA -0.145 4.496 4.640 0.001 0.000 0.200 142 D C 1.655 177.953 176.300 -0.003 0.000 0.978 142 D CA 1.059 55.019 54.000 -0.066 0.000 0.833 142 D CB -0.067 40.700 40.800 -0.056 0.000 0.961 142 D HN 0.061 nan 8.370 nan 0.000 0.470 143 K N 1.289 121.719 120.400 0.051 0.000 2.026 143 K HA -0.132 4.189 4.320 0.001 0.000 0.208 143 K C 1.740 178.431 176.600 0.152 0.000 1.048 143 K CA 1.378 57.731 56.287 0.109 0.000 0.929 143 K CB -0.102 32.502 32.500 0.174 0.000 0.713 143 K HN 0.114 nan 8.250 nan 0.000 0.439 144 E N -0.097 120.223 120.200 0.200 0.000 2.072 144 E HA -0.127 4.224 4.350 0.001 0.000 0.191 144 E C 2.264 178.915 176.600 0.084 0.000 0.985 144 E CA 0.856 57.409 56.400 0.255 0.000 0.801 144 E CB -0.074 29.817 29.700 0.319 0.000 0.750 144 E HN 0.259 nan 8.360 nan 0.000 0.452 145 R N 0.854 121.356 120.500 0.004 0.000 2.094 145 R HA -0.227 4.114 4.340 0.001 0.000 0.239 145 R C 2.540 178.835 176.300 -0.008 0.000 1.137 145 R CA 1.850 57.926 56.100 -0.039 0.000 0.943 145 R CB -0.357 29.908 30.300 -0.058 0.000 0.850 145 R HN 0.222 nan 8.270 nan 0.000 0.433 146 Q N 0.621 120.427 119.800 0.011 0.000 2.061 146 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 146 Q C 2.144 178.168 176.000 0.039 0.000 0.984 146 Q CA 1.627 57.438 55.803 0.014 0.000 0.846 146 Q CB -0.135 28.607 28.738 0.007 0.000 0.902 146 Q HN 0.206 nan 8.270 nan 0.000 0.421 147 L N 1.033 122.306 121.223 0.084 0.000 2.012 147 L HA -0.191 4.150 4.340 0.001 0.000 0.210 147 L C 2.226 179.173 176.870 0.128 0.000 1.073 147 L CA 1.900 56.813 54.840 0.122 0.000 0.748 147 L CB -0.514 41.675 42.059 0.216 0.000 0.891 147 L HN 0.153 nan 8.230 nan 0.000 0.431 148 R N -0.682 119.882 120.500 0.107 0.000 2.120 148 R HA -0.096 4.245 4.340 0.001 0.000 0.234 148 R C 2.147 178.458 176.300 0.018 0.000 1.123 148 R CA 1.150 57.272 56.100 0.037 0.000 0.975 148 R CB -0.533 29.694 30.300 -0.122 0.000 0.866 148 R HN 0.555 nan 8.270 nan 0.000 0.446 149 A N 0.907 123.733 122.820 0.010 0.000 1.970 149 A HA -0.077 4.244 4.320 0.001 0.000 0.216 149 A C 1.898 179.491 177.584 0.015 0.000 1.170 149 A CA 0.848 52.887 52.037 0.002 0.000 0.645 149 A CB -0.067 18.929 19.000 -0.007 0.000 0.816 149 A HN 0.184 nan 8.150 nan 0.000 0.447 150 R N -0.798 119.718 120.500 0.028 0.000 2.280 150 R HA 0.158 4.499 4.340 0.001 0.000 0.195 150 R C -0.368 175.954 176.300 0.037 0.000 0.935 150 R CA 0.010 56.130 56.100 0.034 0.000 1.033 150 R CB 0.183 30.508 30.300 0.042 0.000 0.964 150 R HN 0.260 nan 8.270 nan 0.000 0.489 151 V N 3.113 123.051 119.914 0.040 0.000 2.397 151 V HA 0.013 4.134 4.120 0.001 0.000 0.262 151 V C 0.862 176.973 176.094 0.028 0.000 1.047 151 V CA 0.374 62.694 62.300 0.035 0.000 1.003 151 V CB 1.045 32.901 31.823 0.055 0.000 1.037 151 V HN 0.123 nan 8.190 nan 0.000 0.480 152 K N 4.722 125.134 120.400 0.020 0.000 2.211 152 K HA 0.140 4.461 4.320 0.001 0.000 0.201 152 K C 0.768 177.376 176.600 0.012 0.000 1.052 152 K CA 0.693 56.989 56.287 0.015 0.000 0.973 152 K CB 0.220 32.729 32.500 0.014 0.000 0.766 152 K HN 0.774 nan 8.250 nan 0.000 0.466 153 R N -0.858 119.647 120.500 0.009 0.000 2.643 153 R HA 0.467 4.808 4.340 0.001 0.000 0.269 153 R C -1.382 174.918 176.300 -0.000 0.000 1.037 153 R CA -0.696 55.406 56.100 0.004 0.000 0.894 153 R CB 1.304 31.603 30.300 -0.001 0.000 1.238 153 R HN -0.259 nan 8.270 nan 0.000 0.459 154 V N 3.948 123.862 119.914 0.000 0.000 2.350 154 V HA 0.447 4.567 4.120 0.001 0.000 0.285 154 V C -0.220 175.864 176.094 -0.017 0.000 1.014 154 V CA -0.621 61.675 62.300 -0.007 0.000 0.831 154 V CB 1.269 33.096 31.823 0.007 0.000 1.000 154 V HN 0.550 nan 8.190 nan 0.000 0.433 155 L N 6.227 127.434 121.223 -0.027 0.000 2.333 155 L HA 0.634 4.975 4.340 0.001 0.000 0.269 155 L C -2.510 174.334 176.870 -0.044 0.000 1.010 155 L CA -2.171 52.650 54.840 -0.032 0.000 0.818 155 L CB 2.613 44.655 42.059 -0.028 0.000 1.306 155 L HN 0.362 nan 8.230 nan 0.000 0.430 156 P HA 0.317 nan 4.420 nan 0.000 0.270 156 P C -1.005 176.271 177.300 -0.040 0.000 1.223 156 P CA -0.022 63.036 63.100 -0.069 0.000 0.785 156 P CB 0.942 32.591 31.700 -0.084 0.000 0.923 157 I N 0.399 120.961 120.570 -0.014 0.000 2.771 157 I HA 0.329 4.499 4.170 0.001 0.000 0.291 157 I C -2.170 174.009 176.117 0.102 0.000 1.527 157 I CA -0.535 60.773 61.300 0.014 0.000 1.024 157 I CB 2.343 40.332 38.000 -0.018 0.000 1.388 157 I HN 0.191 nan 8.210 nan 0.000 0.447 158 D N 5.844 126.284 120.400 0.066 0.000 2.386 158 D HA 0.242 4.883 4.640 0.001 0.000 0.247 158 D C 0.708 176.962 176.300 -0.077 0.000 1.336 158 D CA -0.350 53.680 54.000 0.049 0.000 0.976 158 D CB 1.940 42.846 40.800 0.176 0.000 1.257 158 D HN 0.388 nan 8.370 nan 0.000 0.570 159 V N 2.414 122.204 119.914 -0.207 0.000 2.720 159 V HA -0.143 3.978 4.120 0.001 0.000 0.256 159 V C 1.547 177.666 176.094 0.043 0.000 1.082 159 V CA 1.220 63.439 62.300 -0.134 0.000 1.101 159 V CB -0.812 30.879 31.823 -0.219 0.000 0.693 159 V HN 0.519 nan 8.190 nan 0.000 0.479 160 H N 0.093 119.203 119.070 0.066 0.000 2.559 160 H HA 0.203 4.759 4.556 0.001 0.000 0.273 160 H C 0.721 176.037 175.328 -0.019 0.000 1.000 160 H CA 0.570 56.685 56.048 0.112 0.000 1.195 160 H CB -0.060 29.713 29.762 0.018 0.000 1.368 160 H HN 0.540 nan 8.280 nan 0.000 0.592 161 Q N 0.659 120.426 119.800 -0.055 0.000 2.241 161 Q HA 0.154 4.494 4.340 0.001 0.000 0.254 161 Q C -1.672 173.999 176.000 -0.549 0.000 0.917 161 Q CA -2.150 53.519 55.803 -0.223 0.000 0.919 161 Q CB 1.412 30.099 28.738 -0.086 0.000 1.237 161 Q HN 0.069 nan 8.270 nan 0.000 0.434 162 P HA -0.185 nan 4.420 nan 0.000 0.217 162 P C -0.317 176.853 177.300 -0.217 0.000 1.148 162 P CA 1.589 64.396 63.100 -0.488 0.000 0.834 162 P CB 0.362 31.931 31.700 -0.218 0.000 0.783 163 Q N -1.360 118.349 119.800 -0.152 0.000 2.571 163 Q HA 0.198 4.538 4.340 0.001 0.000 0.243 163 Q C -2.003 173.957 176.000 -0.066 0.000 1.055 163 Q CA -1.842 53.914 55.803 -0.077 0.000 0.815 163 Q CB 1.010 29.717 28.738 -0.051 0.000 1.151 163 Q HN 0.145 nan 8.270 nan 0.000 0.519 164 P HA -0.189 nan 4.420 nan 0.000 0.216 164 P C 0.805 178.091 177.300 -0.024 0.000 1.150 164 P CA 1.176 64.254 63.100 -0.037 0.000 0.837 164 P CB 0.344 32.032 31.700 -0.019 0.000 0.786 165 L N -2.955 118.253 121.223 -0.024 0.000 2.492 165 L HA 0.197 4.537 4.340 0.001 0.000 0.223 165 L C 1.351 178.209 176.870 -0.021 0.000 1.132 165 L CA 0.477 55.304 54.840 -0.021 0.000 0.850 165 L CB -0.727 41.320 42.059 -0.020 0.000 0.966 165 L HN 0.156 nan 8.230 nan 0.000 0.454 166 G N -0.722 108.064 108.800 -0.023 0.000 2.451 166 G HA2 -0.162 3.799 3.960 0.001 0.000 0.208 166 G HA3 -0.162 3.799 3.960 0.001 0.000 0.208 166 G C 0.233 175.120 174.900 -0.021 0.000 1.248 166 G CA -0.076 45.011 45.100 -0.021 0.000 0.989 166 G HN 0.125 nan 8.290 nan 0.000 0.559 167 A N -1.281 121.529 122.820 -0.017 0.000 1.969 167 A HA 0.650 4.970 4.320 0.001 0.000 0.205 167 A C 2.050 179.627 177.584 -0.012 0.000 1.364 167 A CA 1.687 53.715 52.037 -0.015 0.000 0.756 167 A CB -0.142 18.850 19.000 -0.014 0.000 0.988 167 A HN 2.299 nan 8.150 nan 0.000 0.490 168 G N 1.578 110.371 108.800 -0.011 0.000 4.084 168 G HA2 0.399 4.360 3.960 0.001 0.000 0.293 168 G HA3 0.399 4.360 3.960 0.001 0.000 0.293 168 G C 0.280 175.174 174.900 -0.009 0.000 1.303 168 G CA 0.513 45.607 45.100 -0.009 0.000 1.289 168 G HN 0.590 nan 8.290 nan 0.000 0.609 169 S N 0.417 116.111 115.700 -0.010 0.000 2.549 169 S HA 0.211 4.682 4.470 0.001 0.000 0.286 169 S C -1.218 173.377 174.600 -0.008 0.000 1.314 169 S CA -0.789 57.404 58.200 -0.011 0.000 1.062 169 S CB 1.714 64.907 63.200 -0.012 0.000 0.865 169 S HN 0.086 nan 8.310 nan 0.000 0.498 170 P HA 0.171 nan 4.420 nan 0.000 0.234 170 P C 0.166 177.464 177.300 -0.003 0.000 1.167 170 P CA 0.550 63.647 63.100 -0.005 0.000 0.763 170 P CB -0.166 31.531 31.700 -0.006 0.000 0.835 171 A N 1.254 124.071 122.820 -0.005 0.000 2.409 171 A HA 0.407 4.727 4.320 0.001 0.000 0.262 171 A C -2.253 175.332 177.584 0.001 0.000 1.113 171 A CA -1.364 50.670 52.037 -0.004 0.000 0.790 171 A CB -0.615 18.378 19.000 -0.010 0.000 1.046 171 A HN 0.010 nan 8.150 nan 0.000 0.496 172 P HA 0.261 nan 4.420 nan 0.000 0.262 172 P C -0.927 176.381 177.300 0.012 0.000 1.199 172 P CA 0.576 63.684 63.100 0.013 0.000 0.763 172 P CB 0.273 31.987 31.700 0.024 0.000 0.790 173 L N 5.437 126.666 121.223 0.010 0.000 2.381 173 L HA 0.584 4.924 4.340 0.001 0.000 0.268 173 L C -1.937 174.940 176.870 0.012 0.000 0.997 173 L CA -2.081 52.764 54.840 0.009 0.000 0.818 173 L CB 1.681 43.741 42.059 0.002 0.000 1.310 173 L HN 0.245 nan 8.230 nan 0.000 0.416 174 P HA 0.462 nan 4.420 nan 0.000 0.281 174 P C -0.815 176.500 177.300 0.024 0.000 1.249 174 P CA -0.542 62.566 63.100 0.012 0.000 0.810 174 P CB 1.064 32.769 31.700 0.008 0.000 1.008 175 A N 1.215 124.047 122.820 0.020 0.000 2.407 175 A HA 0.109 4.430 4.320 0.001 0.000 0.248 175 A C 0.994 178.612 177.584 0.056 0.000 1.082 175 A CA -0.254 51.798 52.037 0.026 0.000 0.785 175 A CB -0.090 18.904 19.000 -0.009 0.000 1.020 175 A HN 0.601 nan 8.150 nan 0.000 0.489 176 D N 0.436 120.900 120.400 0.107 0.000 2.264 176 D HA 0.182 4.823 4.640 0.001 0.000 0.208 176 D C 0.636 177.046 176.300 0.183 0.000 0.966 176 D CA 1.900 56.012 54.000 0.187 0.000 0.864 176 D CB 0.125 41.129 40.800 0.340 0.000 0.933 176 D HN 0.730 nan 8.370 nan 0.000 0.499 177 A N -0.151 122.693 122.820 0.040 0.000 2.604 177 A HA 0.625 4.946 4.320 0.001 0.000 0.295 177 A C -1.531 175.990 177.584 -0.106 0.000 1.067 177 A CA -0.632 51.392 52.037 -0.023 0.000 0.683 177 A CB 1.117 20.019 19.000 -0.163 0.000 1.281 177 A HN 0.036 nan 8.150 nan 0.000 0.407 178 L N 1.043 122.239 121.223 -0.045 0.000 2.354 178 L HA 0.791 5.132 4.340 0.001 0.000 0.269 178 L C -0.888 175.936 176.870 -0.076 0.000 1.005 178 L CA -1.122 53.679 54.840 -0.064 0.000 0.819 178 L CB 2.152 44.201 42.059 -0.017 0.000 1.311 178 L HN 0.499 nan 8.230 nan 0.000 0.423 179 V N 0.918 120.776 119.914 -0.094 0.000 2.735 179 V HA 0.694 4.814 4.120 0.001 0.000 0.310 179 V C -0.552 175.483 176.094 -0.100 0.000 1.061 179 V CA -0.484 61.763 62.300 -0.090 0.000 0.913 179 V CB 2.073 33.845 31.823 -0.086 0.000 1.005 179 V HN 0.769 nan 8.190 nan 0.000 0.428 180 S N 2.511 118.149 115.700 -0.103 0.000 2.592 180 S HA 0.785 5.255 4.470 0.001 0.000 0.275 180 S C -1.084 173.450 174.600 -0.110 0.000 1.169 180 S CA 0.139 58.280 58.200 -0.098 0.000 0.958 180 S CB 1.407 64.553 63.200 -0.089 0.000 1.095 180 S HN 1.448 nan 8.310 nan 0.000 0.471 181 A N 3.295 126.073 122.820 -0.070 0.000 2.332 181 A HA 0.789 5.109 4.320 0.001 0.000 0.300 181 A C -0.182 177.474 177.584 0.119 0.000 1.153 181 A CA -0.553 51.435 52.037 -0.081 0.000 0.764 181 A CB -0.315 18.747 19.000 0.104 0.000 1.174 181 A HN 1.549 nan 8.150 nan 0.000 0.467 182 F N 0.336 120.309 119.950 0.039 0.000 3.074 182 F HA -0.288 4.240 4.527 0.001 0.000 0.289 182 F C 1.425 177.268 175.800 0.071 0.000 0.863 182 F CA 0.809 58.846 58.000 0.062 0.000 1.121 182 F CB -1.777 37.277 39.000 0.091 0.000 1.169 182 F HN 0.703 nan 8.300 nan 0.000 0.570 183 C N -0.122 119.263 119.300 0.142 0.000 2.992 183 C HA 0.193 4.653 4.460 0.001 0.000 0.277 183 C C 2.592 177.636 174.990 0.090 0.000 1.564 183 C CA 0.884 59.946 59.018 0.074 0.000 1.722 183 C CB -1.072 26.654 27.740 -0.024 0.000 1.895 183 C HN 0.487 nan 8.230 nan 0.000 0.701 184 L N 2.371 123.624 121.223 0.051 0.000 1.976 184 L HA -0.197 4.143 4.340 0.001 0.000 0.223 184 L C 2.863 179.899 176.870 0.276 0.000 1.081 184 L CA 2.646 57.501 54.840 0.024 0.000 0.784 184 L CB -1.322 40.592 42.059 -0.243 0.000 0.896 184 L HN 0.612 nan 8.230 nan 0.000 0.438 185 E N 1.231 121.738 120.200 0.512 0.000 2.204 185 E HA -0.216 4.134 4.350 0.001 0.000 0.195 185 E C 1.932 178.750 176.600 0.364 0.000 0.990 185 E CA 1.550 58.256 56.400 0.511 0.000 0.821 185 E CB -0.237 29.694 29.700 0.384 0.000 0.750 185 E HN 0.483 nan 8.360 nan 0.000 0.477 186 A N 1.414 124.443 122.820 0.350 0.000 2.167 186 A HA 0.075 4.396 4.320 0.001 0.000 0.214 186 A C 2.085 179.945 177.584 0.460 0.000 1.151 186 A CA 1.007 53.302 52.037 0.430 0.000 0.735 186 A CB -0.128 19.134 19.000 0.436 0.000 0.802 186 A HN 0.307 nan 8.150 nan 0.000 0.467 187 V N -4.145 115.956 119.914 0.312 0.000 3.253 187 V HA 0.399 4.520 4.120 0.001 0.000 0.320 187 V C 0.027 176.323 176.094 0.338 0.000 1.442 187 V CA 0.037 62.499 62.300 0.269 0.000 1.097 187 V CB -0.149 31.644 31.823 -0.050 0.000 1.008 187 V HN 0.136 nan 8.190 nan 0.000 0.463 188 S N 2.900 118.786 115.700 0.309 0.000 2.519 188 S HA 0.580 5.051 4.470 0.001 0.000 0.309 188 S C -1.875 172.844 174.600 0.198 0.000 1.100 188 S CA -0.726 57.634 58.200 0.266 0.000 1.059 188 S CB 2.265 65.653 63.200 0.312 0.000 1.008 188 S HN 0.311 nan 8.310 nan 0.000 0.478 189 P HA 0.002 nan 4.420 nan 0.000 0.220 189 P C -0.208 177.145 177.300 0.089 0.000 1.152 189 P CA 1.149 64.308 63.100 0.098 0.000 0.812 189 P CB -0.153 31.579 31.700 0.054 0.000 0.792 190 D N -3.088 117.367 120.400 0.092 0.000 2.626 190 D HA 0.152 4.792 4.640 0.001 0.000 0.278 190 D C 1.078 177.435 176.300 0.096 0.000 1.211 190 D CA -0.921 53.122 54.000 0.071 0.000 0.903 190 D CB 0.181 41.009 40.800 0.047 0.000 1.408 190 D HN -0.257 nan 8.370 nan 0.000 0.454 191 L N -0.013 121.244 121.223 0.055 0.000 2.013 191 L HA -0.213 4.128 4.340 0.001 0.000 0.212 191 L C 2.463 179.415 176.870 0.137 0.000 1.073 191 L CA 2.195 57.075 54.840 0.066 0.000 0.753 191 L CB -0.668 41.393 42.059 0.004 0.000 0.890 191 L HN 0.702 nan 8.230 nan 0.000 0.432 192 A N -1.201 121.669 122.820 0.084 0.000 1.883 192 A HA -0.265 4.056 4.320 0.001 0.000 0.217 192 A C 2.513 180.140 177.584 0.071 0.000 1.186 192 A CA 2.198 54.275 52.037 0.066 0.000 0.624 192 A CB -0.808 18.215 19.000 0.037 0.000 0.822 192 A HN 0.400 nan 8.150 nan 0.000 0.444 193 S N -1.571 114.178 115.700 0.082 0.000 2.359 193 S HA -0.188 4.282 4.470 0.001 0.000 0.224 193 S C 1.732 176.397 174.600 0.108 0.000 1.035 193 S CA 1.680 59.925 58.200 0.076 0.000 1.018 193 S CB -0.558 62.685 63.200 0.072 0.000 0.876 193 S HN 0.578 nan 8.310 nan 0.000 0.448 194 F N 2.231 122.194 119.950 0.022 0.000 2.063 194 F HA -0.231 4.297 4.527 0.001 0.000 0.298 194 F C 2.504 178.290 175.800 -0.024 0.000 1.109 194 F CA 2.486 60.496 58.000 0.016 0.000 1.212 194 F CB -0.824 38.184 39.000 0.014 0.000 0.973 194 F HN 0.278 nan 8.300 nan 0.000 0.480 195 Q N 0.597 120.484 119.800 0.144 0.000 2.084 195 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 195 Q C 2.319 178.242 176.000 -0.130 0.000 0.978 195 Q CA 1.952 57.768 55.803 0.021 0.000 0.844 195 Q CB -0.308 28.473 28.738 0.072 0.000 0.898 195 Q HN 0.409 nan 8.270 nan 0.000 0.426 196 R N -0.555 119.857 120.500 -0.148 0.000 2.073 196 R HA -0.050 4.290 4.340 0.001 0.000 0.234 196 R C 2.302 178.220 176.300 -0.636 0.000 1.134 196 R CA 1.138 57.042 56.100 -0.326 0.000 0.952 196 R CB -0.580 29.581 30.300 -0.233 0.000 0.850 196 R HN 0.364 nan 8.270 nan 0.000 0.433 197 A N 1.358 123.933 122.820 -0.409 0.000 1.908 197 A HA -0.187 4.133 4.320 0.001 0.000 0.218 197 A C 2.094 179.504 177.584 -0.291 0.000 1.181 197 A CA 1.222 53.074 52.037 -0.309 0.000 0.627 197 A CB -0.504 18.407 19.000 -0.148 0.000 0.818 197 A HN 0.251 nan 8.150 nan 0.000 0.445 198 L N 0.026 121.042 121.223 -0.346 0.000 2.083 198 L HA -0.166 4.174 4.340 0.001 0.000 0.209 198 L C 1.583 178.389 176.870 -0.106 0.000 1.083 198 L CA 2.444 57.134 54.840 -0.250 0.000 0.752 198 L CB -0.612 41.266 42.059 -0.303 0.000 0.899 198 L HN 0.333 nan 8.230 nan 0.000 0.433 199 D N -1.174 119.134 120.400 -0.154 0.000 2.097 199 D HA -0.195 4.446 4.640 0.001 0.000 0.195 199 D C 2.003 178.310 176.300 0.012 0.000 0.989 199 D CA 1.807 55.762 54.000 -0.075 0.000 0.827 199 D CB -0.316 40.418 40.800 -0.111 0.000 0.966 199 D HN 0.582 nan 8.370 nan 0.000 0.456 200 H N 0.474 119.530 119.070 -0.024 0.000 2.290 200 H HA -0.075 4.482 4.556 0.001 0.000 0.298 200 H C 2.409 177.721 175.328 -0.026 0.000 1.087 200 H CA 1.230 57.264 56.048 -0.023 0.000 1.291 200 H CB -0.149 29.597 29.762 -0.026 0.000 1.369 200 H HN 0.231 nan 8.280 nan 0.000 0.492 201 I N -0.969 119.652 120.570 0.084 0.000 2.493 201 I HA -0.129 4.041 4.170 0.001 0.000 0.254 201 I C 1.814 177.961 176.117 0.050 0.000 1.160 201 I CA 1.353 62.675 61.300 0.037 0.000 1.445 201 I CB -0.371 37.624 38.000 -0.010 0.000 1.086 201 I HN 0.033 nan 8.210 nan 0.000 0.433 202 T N 1.247 115.844 114.554 0.072 0.000 2.803 202 T HA -0.166 4.185 4.350 0.001 0.000 0.269 202 T C 1.946 176.653 174.700 0.013 0.000 1.052 202 T CA 2.203 64.351 62.100 0.080 0.000 1.136 202 T CB -0.660 68.245 68.868 0.061 0.000 0.864 202 T HN 0.734 nan 8.240 nan 0.000 0.467 203 T N 0.549 115.114 114.554 0.019 0.000 3.007 203 T HA 0.099 4.449 4.350 0.001 0.000 0.270 203 T C 1.800 176.501 174.700 0.002 0.000 1.107 203 T CA 0.527 62.630 62.100 0.003 0.000 1.118 203 T CB -0.572 68.306 68.868 0.016 0.000 0.889 203 T HN 0.343 nan 8.240 nan 0.000 0.506 204 L N -0.349 120.880 121.223 0.010 0.000 2.395 204 L HA 0.350 4.690 4.340 0.001 0.000 0.218 204 L C 0.795 177.669 176.870 0.006 0.000 1.130 204 L CA -0.079 54.764 54.840 0.005 0.000 0.826 204 L CB -0.184 41.876 42.059 0.002 0.000 0.941 204 L HN 0.298 nan 8.230 nan 0.000 0.451 205 L N 0.636 121.865 121.223 0.010 0.000 2.295 205 L HA 0.317 4.658 4.340 0.001 0.000 0.285 205 L C 0.414 177.277 176.870 -0.012 0.000 1.035 205 L CA -0.297 54.551 54.840 0.014 0.000 0.806 205 L CB 0.994 43.084 42.059 0.051 0.000 1.214 205 L HN 0.041 nan 8.230 nan 0.000 0.426 206 R N 5.729 126.229 120.500 -0.000 0.000 2.543 206 R HA 0.333 4.674 4.340 0.001 0.000 0.277 206 R C -2.400 173.877 176.300 -0.039 0.000 1.074 206 R CA -1.255 54.839 56.100 -0.010 0.000 1.076 206 R CB 0.481 30.790 30.300 0.015 0.000 0.993 206 R HN 0.476 nan 8.270 nan 0.000 0.459 207 P HA 0.016 nan 4.420 nan 0.000 0.266 207 P C 0.302 177.561 177.300 -0.068 0.000 1.195 207 P CA 1.215 64.268 63.100 -0.078 0.000 0.768 207 P CB 0.629 32.291 31.700 -0.063 0.000 0.838 208 G N 1.583 110.323 108.800 -0.100 0.000 2.253 208 G HA2 -0.203 3.757 3.960 0.001 0.000 0.251 208 G HA3 -0.203 3.757 3.960 0.001 0.000 0.251 208 G C 0.725 175.511 174.900 -0.190 0.000 0.998 208 G CA 0.000 45.033 45.100 -0.113 0.000 0.621 208 G HN 0.895 nan 8.290 nan 0.000 0.524 209 G N -0.503 108.226 108.800 -0.118 0.000 2.716 209 G HA2 0.469 4.429 3.960 0.001 0.000 0.251 209 G HA3 0.469 4.429 3.960 0.001 0.000 0.251 209 G C -0.242 174.549 174.900 -0.182 0.000 1.224 209 G CA 0.025 45.084 45.100 -0.068 0.000 0.891 209 G HN 0.530 nan 8.290 nan 0.000 0.561 210 H N -1.091 118.086 119.070 0.178 0.000 2.622 210 H HA 0.473 5.030 4.556 0.001 0.000 0.363 210 H C -0.992 174.423 175.328 0.146 0.000 1.151 210 H CA -0.534 55.647 56.048 0.220 0.000 1.184 210 H CB 2.267 32.172 29.762 0.239 0.000 1.643 210 H HN 0.331 nan 8.280 nan 0.000 0.531 211 L N 3.200 124.579 121.223 0.262 0.000 2.376 211 L HA 0.356 4.697 4.340 0.001 0.000 0.275 211 L C -1.481 175.379 176.870 -0.017 0.000 0.987 211 L CA -0.435 54.440 54.840 0.059 0.000 0.828 211 L CB 1.081 43.090 42.059 -0.083 0.000 1.249 211 L HN 0.455 nan 8.230 nan 0.000 0.409 212 L N 6.224 127.390 121.223 -0.095 0.000 2.277 212 L HA 0.462 4.803 4.340 0.001 0.000 0.284 212 L C -0.901 175.837 176.870 -0.219 0.000 1.028 212 L CA -0.596 54.116 54.840 -0.213 0.000 0.835 212 L CB 1.448 43.415 42.059 -0.153 0.000 1.215 212 L HN 0.527 nan 8.230 nan 0.000 0.425 213 L N 5.548 126.601 121.223 -0.283 0.000 2.305 213 L HA 0.599 4.939 4.340 0.001 0.000 0.284 213 L C -0.556 176.175 176.870 -0.233 0.000 1.013 213 L CA 0.062 54.805 54.840 -0.163 0.000 0.819 213 L CB 1.321 43.362 42.059 -0.029 0.000 1.227 213 L HN 0.382 nan 8.230 nan 0.000 0.417 214 I N 4.355 124.718 120.570 -0.344 0.000 2.530 214 I HA 0.850 5.020 4.170 0.001 0.000 0.297 214 I C 0.335 175.754 176.117 -1.164 0.000 1.011 214 I CA -0.506 60.402 61.300 -0.653 0.000 1.107 214 I CB 1.998 39.802 38.000 -0.327 0.000 1.285 214 I HN 0.732 nan 8.210 nan 0.000 0.436 215 G N 3.135 110.824 108.800 -1.852 0.000 2.576 215 G HA2 0.644 4.604 3.960 0.001 0.000 0.290 215 G HA3 0.644 4.604 3.960 0.001 0.000 0.290 215 G C -1.768 172.742 174.900 -0.650 0.000 1.442 215 G CA -0.597 43.695 45.100 -1.347 0.000 0.792 215 G HN 0.746 nan 8.290 nan 0.000 0.491 216 A N -0.222 122.644 122.820 0.077 0.000 2.354 216 A HA 0.719 5.039 4.320 0.001 0.000 0.269 216 A C -0.083 177.660 177.584 0.265 0.000 1.109 216 A CA -0.191 52.005 52.037 0.266 0.000 0.800 216 A CB 0.316 19.482 19.000 0.276 0.000 1.045 216 A HN 0.666 nan 8.150 nan 0.000 0.489 217 L N 2.107 123.447 121.223 0.195 0.000 2.296 217 L HA 0.360 4.700 4.340 0.001 0.000 0.286 217 L C 0.024 176.923 176.870 0.049 0.000 1.023 217 L CA -0.441 54.483 54.840 0.141 0.000 0.812 217 L CB 1.131 43.268 42.059 0.131 0.000 1.223 217 L HN 0.851 nan 8.230 nan 0.000 0.421 218 E N 1.080 121.291 120.200 0.018 0.000 2.360 218 E HA -0.246 4.105 4.350 0.001 0.000 0.238 218 E C -0.183 176.412 176.600 -0.008 0.000 1.186 218 E CA 0.811 57.208 56.400 -0.005 0.000 0.719 218 E CB -1.041 28.650 29.700 -0.015 0.000 1.236 218 E HN 0.738 nan 8.360 nan 0.000 0.386 219 E N -0.024 120.182 120.200 0.009 0.000 2.204 219 E HA 0.428 4.778 4.350 0.001 0.000 0.276 219 E C 0.810 177.430 176.600 0.035 0.000 0.974 219 E CA 0.373 56.762 56.400 -0.019 0.000 0.815 219 E CB 0.916 30.614 29.700 -0.002 0.000 1.119 219 E HN 0.081 nan 8.360 nan 0.000 0.393 220 S N 3.855 119.571 115.700 0.027 0.000 2.589 220 S HA 0.218 4.689 4.470 0.001 0.000 0.235 220 S C -0.203 174.577 174.600 0.300 0.000 1.051 220 S CA -0.756 57.541 58.200 0.162 0.000 0.978 220 S CB 0.144 63.468 63.200 0.207 0.000 0.929 220 S HN 0.619 nan 8.310 nan 0.000 0.523 221 W N 0.485 121.864 121.300 0.130 0.000 3.137 221 W HA 0.697 5.358 4.660 0.001 0.000 0.324 221 W C -1.964 174.691 176.519 0.227 0.000 1.253 221 W CA -1.619 55.802 57.345 0.127 0.000 1.183 221 W CB 0.262 29.748 29.460 0.043 0.000 1.424 221 W HN 0.186 nan 8.180 nan 0.000 0.566 222 Y N -0.031 120.441 120.300 0.285 0.000 2.609 222 Y HA 0.781 5.331 4.550 0.001 0.000 0.336 222 Y C -1.857 174.221 175.900 0.297 0.000 1.129 222 Y CA -1.754 56.438 58.100 0.154 0.000 1.040 222 Y CB 1.305 39.778 38.460 0.022 0.000 1.310 222 Y HN 0.380 nan 8.280 nan 0.000 0.460 223 L N 2.746 124.115 121.223 0.243 0.000 2.325 223 L HA 0.878 5.218 4.340 0.001 0.000 0.278 223 L C -0.237 176.648 176.870 0.025 0.000 1.023 223 L CA -1.201 53.685 54.840 0.076 0.000 0.811 223 L CB 2.071 44.226 42.059 0.159 0.000 1.249 223 L HN 0.940 nan 8.230 nan 0.000 0.431 224 A N 2.245 124.989 122.820 -0.126 0.000 3.317 224 A HA 0.649 4.969 4.320 0.001 0.000 0.307 224 A C 0.481 177.940 177.584 -0.208 0.000 1.003 224 A CA 0.127 52.026 52.037 -0.229 0.000 0.882 224 A CB 0.150 18.772 19.000 -0.630 0.000 1.136 224 A HN 1.008 nan 8.150 nan 0.000 0.488 225 G N 0.916 109.656 108.800 -0.100 0.000 2.536 225 G HA2 -0.291 3.669 3.960 0.001 0.000 0.277 225 G HA3 -0.291 3.669 3.960 0.001 0.000 0.277 225 G C 0.753 175.620 174.900 -0.055 0.000 1.155 225 G CA 0.418 45.479 45.100 -0.065 0.000 0.960 225 G HN 0.448 nan 8.290 nan 0.000 0.544 226 E N 1.735 121.908 120.200 -0.046 0.000 2.427 226 E HA 0.321 4.671 4.350 0.001 0.000 0.196 226 E C 1.530 178.098 176.600 -0.052 0.000 1.028 226 E CA 0.869 57.247 56.400 -0.036 0.000 0.864 226 E CB -0.107 29.583 29.700 -0.016 0.000 0.813 226 E HN 0.938 nan 8.360 nan 0.000 0.514 227 A N 1.811 124.585 122.820 -0.075 0.000 2.328 227 A HA 0.323 4.643 4.320 0.001 0.000 0.284 227 A C 0.260 177.755 177.584 -0.148 0.000 1.160 227 A CA -0.326 51.649 52.037 -0.104 0.000 0.818 227 A CB 0.536 19.476 19.000 -0.100 0.000 1.087 227 A HN -0.086 nan 8.150 nan 0.000 0.504 228 R N 3.724 124.137 120.500 -0.147 0.000 2.337 228 R HA 0.373 4.714 4.340 0.001 0.000 0.319 228 R C -1.534 174.655 176.300 -0.185 0.000 0.954 228 R CA -0.561 55.454 56.100 -0.142 0.000 0.840 228 R CB 0.574 30.804 30.300 -0.116 0.000 1.164 228 R HN 0.597 nan 8.270 nan 0.000 0.472 229 L N 3.261 124.307 121.223 -0.295 0.000 2.312 229 L HA 0.389 4.729 4.340 0.001 0.000 0.281 229 L C 0.704 177.562 176.870 -0.021 0.000 1.070 229 L CA -0.268 54.384 54.840 -0.313 0.000 0.805 229 L CB 1.374 43.027 42.059 -0.677 0.000 1.174 229 L HN 0.488 nan 8.230 nan 0.000 0.434 230 T N 2.759 117.341 114.554 0.046 0.000 2.856 230 T HA 0.572 4.922 4.350 0.001 0.000 0.292 230 T C 0.034 174.863 174.700 0.215 0.000 0.980 230 T CA -0.236 61.951 62.100 0.146 0.000 1.091 230 T CB 1.331 70.262 68.868 0.104 0.000 0.936 230 T HN 0.293 nan 8.240 nan 0.000 0.503 231 V N 3.376 123.435 119.914 0.242 0.000 2.735 231 V HA 0.453 4.574 4.120 0.001 0.000 0.310 231 V C -0.015 176.187 176.094 0.180 0.000 1.061 231 V CA -0.996 61.457 62.300 0.254 0.000 0.913 231 V CB 2.096 34.087 31.823 0.280 0.000 1.005 231 V HN 0.656 nan 8.190 nan 0.000 0.428 232 V N 6.665 126.676 119.914 0.162 0.000 2.455 232 V HA 0.389 4.510 4.120 0.001 0.000 0.273 232 V C -2.194 173.923 176.094 0.039 0.000 1.045 232 V CA -1.748 60.606 62.300 0.090 0.000 0.976 232 V CB 1.539 33.409 31.823 0.078 0.000 0.993 232 V HN 0.838 nan 8.190 nan 0.000 0.475 233 P HA 0.235 nan 4.420 nan 0.000 0.276 233 P C -0.774 176.480 177.300 -0.078 0.000 1.264 233 P CA 0.205 63.300 63.100 -0.007 0.000 0.769 233 P CB 0.789 32.493 31.700 0.007 0.000 0.840 234 V N 1.158 121.003 119.914 -0.115 0.000 2.815 234 V HA 0.852 4.973 4.120 0.001 0.000 0.314 234 V C 0.047 176.047 176.094 -0.157 0.000 1.064 234 V CA -0.951 61.217 62.300 -0.221 0.000 0.952 234 V CB 1.887 33.433 31.823 -0.462 0.000 1.020 234 V HN 0.529 nan 8.190 nan 0.000 0.439 235 S N 1.088 116.683 115.700 -0.175 0.000 2.722 235 S HA 0.442 4.913 4.470 0.001 0.000 0.292 235 S C 0.822 175.315 174.600 -0.179 0.000 1.135 235 S CA 0.225 58.348 58.200 -0.128 0.000 1.003 235 S CB 1.629 64.774 63.200 -0.092 0.000 1.067 235 S HN 1.010 nan 8.310 nan 0.000 0.546 236 E N 0.384 120.514 120.200 -0.117 0.000 2.058 236 E HA -0.204 4.147 4.350 0.001 0.000 0.194 236 E C 1.291 177.808 176.600 -0.138 0.000 0.997 236 E CA 1.491 57.815 56.400 -0.128 0.000 0.801 236 E CB -0.107 29.578 29.700 -0.026 0.000 0.746 236 E HN 0.700 nan 8.360 nan 0.000 0.450 237 E N 0.615 120.757 120.200 -0.097 0.000 2.150 237 E HA -0.173 4.177 4.350 0.001 0.000 0.193 237 E C 1.886 178.425 176.600 -0.102 0.000 0.985 237 E CA 0.886 57.237 56.400 -0.080 0.000 0.814 237 E CB -0.178 29.490 29.700 -0.054 0.000 0.752 237 E HN 0.426 nan 8.360 nan 0.000 0.466 238 E N 0.268 120.386 120.200 -0.137 0.000 2.047 238 E HA -0.108 4.242 4.350 0.001 0.000 0.191 238 E C 2.181 178.675 176.600 -0.176 0.000 0.987 238 E CA 0.998 57.307 56.400 -0.152 0.000 0.799 238 E CB 0.067 29.650 29.700 -0.196 0.000 0.752 238 E HN -0.011 nan 8.360 nan 0.000 0.449 239 V N 1.251 120.996 119.914 -0.282 0.000 2.287 239 V HA -0.322 3.799 4.120 0.001 0.000 0.248 239 V C 2.448 178.448 176.094 -0.157 0.000 1.053 239 V CA 2.163 64.284 62.300 -0.297 0.000 1.027 239 V CB -0.531 30.883 31.823 -0.682 0.000 0.646 239 V HN 0.250 nan 8.190 nan 0.000 0.447 240 R N 0.114 120.524 120.500 -0.149 0.000 2.094 240 R HA -0.246 4.095 4.340 0.001 0.000 0.239 240 R C 2.296 178.570 176.300 -0.044 0.000 1.137 240 R CA 2.378 58.427 56.100 -0.084 0.000 0.943 240 R CB -0.286 29.975 30.300 -0.065 0.000 0.850 240 R HN 0.657 nan 8.270 nan 0.000 0.433 241 E N -0.192 119.984 120.200 -0.040 0.000 2.077 241 E HA -0.171 4.180 4.350 0.001 0.000 0.193 241 E C 1.979 178.588 176.600 0.015 0.000 0.989 241 E CA 1.169 57.560 56.400 -0.014 0.000 0.800 241 E CB -0.142 29.546 29.700 -0.021 0.000 0.746 241 E HN 0.501 nan 8.360 nan 0.000 0.452 242 A N 1.118 123.960 122.820 0.036 0.000 1.933 242 A HA -0.149 4.171 4.320 0.001 0.000 0.218 242 A C 2.180 179.808 177.584 0.072 0.000 1.175 242 A CA 1.010 53.102 52.037 0.092 0.000 0.628 242 A CB -0.567 18.579 19.000 0.244 0.000 0.814 242 A HN 0.121 nan 8.150 nan 0.000 0.444 243 L N -0.799 120.447 121.223 0.038 0.000 2.017 243 L HA -0.160 4.181 4.340 0.001 0.000 0.208 243 L C 2.557 179.514 176.870 0.146 0.000 1.073 243 L CA 1.139 56.005 54.840 0.043 0.000 0.745 243 L CB -0.664 41.350 42.059 -0.074 0.000 0.894 243 L HN 0.235 nan 8.230 nan 0.000 0.432 244 V N -0.123 119.833 119.914 0.070 0.000 2.255 244 V HA -0.307 3.814 4.120 0.001 0.000 0.247 244 V C 2.635 178.759 176.094 0.051 0.000 1.051 244 V CA 1.795 64.129 62.300 0.056 0.000 1.018 244 V CB -0.618 31.217 31.823 0.019 0.000 0.641 244 V HN 0.406 nan 8.190 nan 0.000 0.445 245 R N -0.281 120.245 120.500 0.043 0.000 2.159 245 R HA -0.126 4.214 4.340 0.001 0.000 0.237 245 R C 2.252 178.570 176.300 0.031 0.000 1.131 245 R CA 1.561 57.678 56.100 0.029 0.000 0.982 245 R CB -0.339 29.977 30.300 0.027 0.000 0.868 245 R HN 0.417 nan 8.270 nan 0.000 0.453 246 S N -1.076 114.669 115.700 0.076 0.000 2.593 246 S HA 0.112 4.582 4.470 0.001 0.000 0.217 246 S C 0.922 175.494 174.600 -0.047 0.000 0.966 246 S CA 0.678 58.919 58.200 0.069 0.000 0.914 246 S CB 1.023 64.348 63.200 0.209 0.000 0.776 246 S HN 0.659 nan 8.310 nan 0.000 0.523 247 G N 0.611 109.383 108.800 -0.046 0.000 2.141 247 G HA2 -0.215 3.745 3.960 0.001 0.000 0.195 247 G HA3 -0.215 3.745 3.960 0.001 0.000 0.195 247 G C -0.352 174.395 174.900 -0.255 0.000 1.012 247 G CA -0.531 44.476 45.100 -0.156 0.000 0.696 247 G HN 0.449 nan 8.290 nan 0.000 0.508 248 Y N -0.149 120.122 120.300 -0.049 0.000 2.420 248 Y HA 0.624 5.175 4.550 0.001 0.000 0.334 248 Y C 0.672 176.530 175.900 -0.069 0.000 1.094 248 Y CA -0.811 57.253 58.100 -0.060 0.000 1.126 248 Y CB 1.469 39.897 38.460 -0.054 0.000 1.217 248 Y HN 0.090 nan 8.280 nan 0.000 0.462 249 K N 2.021 122.469 120.400 0.080 0.000 2.227 249 K HA 0.472 4.792 4.320 0.001 0.000 0.280 249 K C -1.350 175.228 176.600 -0.036 0.000 1.041 249 K CA -0.482 55.803 56.287 -0.002 0.000 0.905 249 K CB 0.729 33.197 32.500 -0.054 0.000 1.068 249 K HN 0.514 nan 8.250 nan 0.000 0.470 250 V N 6.808 126.687 119.914 -0.058 0.000 2.405 250 V HA 0.107 4.228 4.120 0.001 0.000 0.264 250 V C 1.239 177.224 176.094 -0.181 0.000 1.048 250 V CA -0.270 61.968 62.300 -0.103 0.000 0.966 250 V CB 0.772 32.556 31.823 -0.064 0.000 1.015 250 V HN 0.803 nan 8.190 nan 0.000 0.477 251 R N 2.395 122.689 120.500 -0.344 0.000 2.173 251 R HA 0.198 4.539 4.340 0.001 0.000 0.208 251 R C -0.020 176.105 176.300 -0.291 0.000 1.035 251 R CA 0.343 56.122 56.100 -0.534 0.000 1.004 251 R CB 0.197 29.683 30.300 -1.358 0.000 0.917 251 R HN 0.754 nan 8.270 nan 0.000 0.462 252 D N -0.748 119.593 120.400 -0.098 0.000 2.836 252 D HA 0.311 4.952 4.640 0.001 0.000 0.215 252 D C -2.085 174.308 176.300 0.154 0.000 1.255 252 D CA -0.503 53.568 54.000 0.118 0.000 0.822 252 D CB 1.369 42.383 40.800 0.357 0.000 1.656 252 D HN -0.172 nan 8.370 nan 0.000 0.511 253 L N 3.267 124.595 121.223 0.175 0.000 2.541 253 L HA 0.568 4.909 4.340 0.001 0.000 0.266 253 L C -1.396 175.635 176.870 0.268 0.000 0.966 253 L CA -0.132 54.829 54.840 0.203 0.000 0.871 253 L CB 1.296 43.414 42.059 0.098 0.000 1.232 253 L HN 0.470 nan 8.230 nan 0.000 0.408 254 R N 2.464 123.213 120.500 0.415 0.000 2.832 254 R HA 0.881 5.222 4.340 0.001 0.000 0.271 254 R C -0.855 175.784 176.300 0.564 0.000 0.996 254 R CA -0.950 55.428 56.100 0.463 0.000 0.977 254 R CB 2.171 32.773 30.300 0.504 0.000 1.168 254 R HN 0.480 nan 8.270 nan 0.000 0.482 255 T N 1.335 116.155 114.554 0.444 0.000 2.848 255 T HA 0.236 4.587 4.350 0.001 0.000 0.285 255 T C -1.659 173.065 174.700 0.040 0.000 0.995 255 T CA -0.550 61.703 62.100 0.255 0.000 0.970 255 T CB 0.857 69.806 68.868 0.134 0.000 0.976 255 T HN 0.417 nan 8.240 nan 0.000 0.441 256 Y N 4.323 124.277 120.300 -0.577 0.000 2.342 256 Y HA 0.595 5.145 4.550 0.001 0.000 0.338 256 Y C -0.516 175.116 175.900 -0.447 0.000 0.965 256 Y CA -1.181 56.383 58.100 -0.893 0.000 1.159 256 Y CB 0.393 37.713 38.460 -1.901 0.000 1.157 256 Y HN 0.554 nan 8.280 nan 0.000 0.486 257 I N 7.770 127.891 120.570 -0.748 0.000 2.371 257 I HA 0.107 4.277 4.170 0.001 0.000 0.290 257 I C 0.007 175.647 176.117 -0.794 0.000 1.028 257 I CA -0.541 60.424 61.300 -0.559 0.000 1.345 257 I CB 1.035 38.826 38.000 -0.348 0.000 1.407 257 I HN 0.659 nan 8.210 nan 0.000 0.501 258 M N 10.860 130.192 119.600 -0.447 0.000 2.292 258 M HA 0.235 4.716 4.480 0.001 0.000 0.342 258 M C -2.170 173.967 176.300 -0.271 0.000 1.538 258 M CA -1.434 53.681 55.300 -0.309 0.000 1.163 258 M CB -0.016 32.498 32.600 -0.143 0.000 1.823 258 M HN 0.237 nan 8.290 nan 0.000 0.462 259 P HA 0.156 nan 4.420 nan 0.000 0.272 259 P C -0.203 176.995 177.300 -0.171 0.000 1.240 259 P CA -0.092 62.895 63.100 -0.188 0.000 0.791 259 P CB 0.468 32.093 31.700 -0.125 0.000 0.978 260 A N 1.922 124.695 122.820 -0.078 0.000 1.908 260 A HA -0.245 4.075 4.320 0.001 0.000 0.218 260 A C 1.978 179.538 177.584 -0.040 0.000 1.181 260 A CA 2.273 54.282 52.037 -0.046 0.000 0.627 260 A CB -2.045 16.955 19.000 -0.001 0.000 0.818 260 A HN 0.848 nan 8.150 nan 0.000 0.445 261 H N -1.577 117.473 119.070 -0.034 0.000 2.561 261 H HA 0.241 4.798 4.556 0.001 0.000 0.278 261 H C 1.033 176.340 175.328 -0.034 0.000 1.014 261 H CA 1.124 57.155 56.048 -0.029 0.000 1.211 261 H CB -0.316 29.432 29.762 -0.024 0.000 1.365 261 H HN 0.369 nan 8.280 nan 0.000 0.594 262 L N 0.636 121.588 121.223 -0.451 0.000 2.769 262 L HA 0.202 4.543 4.340 0.001 0.000 0.240 262 L C -0.089 176.668 176.870 -0.189 0.000 1.163 262 L CA -0.035 54.609 54.840 -0.327 0.000 0.962 262 L CB 0.170 42.001 42.059 -0.380 0.000 1.258 262 L HN 0.344 nan 8.230 nan 0.000 0.513 263 Q N 0.624 120.341 119.800 -0.138 0.000 2.421 263 Q HA 0.138 4.479 4.340 0.001 0.000 0.242 263 Q C 0.752 176.715 176.000 -0.061 0.000 1.024 263 Q CA -0.126 55.617 55.803 -0.100 0.000 0.891 263 Q CB 0.808 29.500 28.738 -0.077 0.000 1.222 263 Q HN 0.154 nan 8.270 nan 0.000 0.483 264 T N -2.041 112.474 114.554 -0.065 0.000 3.084 264 T HA 0.354 4.704 4.350 0.001 0.000 0.270 264 T C 1.183 175.884 174.700 0.001 0.000 1.008 264 T CA 0.216 62.295 62.100 -0.035 0.000 0.900 264 T CB 0.612 69.446 68.868 -0.057 0.000 1.084 264 T HN 0.741 nan 8.240 nan 0.000 0.538 265 G N 1.400 110.217 108.800 0.028 0.000 2.217 265 G HA2 -0.344 3.617 3.960 0.001 0.000 0.246 265 G HA3 -0.344 3.617 3.960 0.001 0.000 0.246 265 G C 0.959 175.964 174.900 0.173 0.000 0.990 265 G CA 0.497 45.666 45.100 0.116 0.000 0.627 265 G HN 1.335 nan 8.290 nan 0.000 0.522 266 V N -1.075 118.871 119.914 0.053 0.000 3.406 266 V HA 0.510 4.631 4.120 0.001 0.000 0.263 266 V C 0.423 176.501 176.094 -0.028 0.000 1.172 266 V CA 1.709 64.050 62.300 0.069 0.000 1.140 266 V CB -0.332 31.481 31.823 -0.015 0.000 0.784 266 V HN 0.964 nan 8.190 nan 0.000 0.467 267 D N -0.635 119.543 120.400 -0.369 0.000 2.992 267 D HA 0.240 4.881 4.640 0.001 0.000 0.349 267 D C -0.927 174.734 176.300 -1.064 0.000 1.393 267 D CA 0.241 53.647 54.000 -0.991 0.000 0.887 267 D CB -0.008 40.524 40.800 -0.446 0.000 1.447 267 D HN 0.146 nan 8.370 nan 0.000 0.524 268 D N -0.189 119.596 120.400 -1.026 0.000 2.740 268 D HA 0.200 4.841 4.640 0.001 0.000 0.301 268 D C -0.153 175.966 176.300 -0.302 0.000 1.408 268 D CA -0.440 53.242 54.000 -0.530 0.000 0.808 268 D CB -0.126 40.418 40.800 -0.427 0.000 1.128 268 D HN 0.312 nan 8.370 nan 0.000 0.465 269 V N 1.016 120.769 119.914 -0.268 0.000 2.901 269 V HA -0.011 4.110 4.120 0.001 0.000 0.307 269 V C 0.897 176.924 176.094 -0.111 0.000 1.084 269 V CA 0.511 62.724 62.300 -0.146 0.000 1.184 269 V CB 1.071 32.820 31.823 -0.123 0.000 0.941 269 V HN 0.112 nan 8.190 nan 0.000 0.493 270 K N 4.257 124.615 120.400 -0.070 0.000 2.365 270 K HA 0.388 4.709 4.320 0.001 0.000 0.195 270 K C 0.462 177.012 176.600 -0.083 0.000 1.079 270 K CA 0.984 57.227 56.287 -0.073 0.000 0.979 270 K CB 0.846 33.313 32.500 -0.055 0.000 0.929 270 K HN 0.870 nan 8.250 nan 0.000 0.523 271 G N -0.054 108.721 108.800 -0.042 0.000 2.550 271 G HA2 0.461 4.421 3.960 0.001 0.000 0.293 271 G HA3 0.461 4.421 3.960 0.001 0.000 0.293 271 G C -1.733 173.191 174.900 0.040 0.000 1.402 271 G CA -0.530 44.544 45.100 -0.044 0.000 0.784 271 G HN -0.162 nan 8.290 nan 0.000 0.482 272 V N 0.596 120.518 119.914 0.014 0.000 2.588 272 V HA 0.649 4.770 4.120 0.001 0.000 0.304 272 V C -0.701 175.422 176.094 0.048 0.000 1.042 272 V CA -0.725 61.585 62.300 0.017 0.000 0.877 272 V CB 1.239 33.063 31.823 0.002 0.000 0.996 272 V HN 0.855 nan 8.190 nan 0.000 0.425 273 F N 3.486 123.507 119.950 0.118 0.000 2.425 273 F HA 0.842 5.370 4.527 0.001 0.000 0.331 273 F C -1.060 174.978 175.800 0.396 0.000 1.085 273 F CA -1.376 56.761 58.000 0.229 0.000 1.028 273 F CB 1.125 40.189 39.000 0.106 0.000 1.177 273 F HN 0.401 nan 8.300 nan 0.000 0.487 274 F N 3.058 123.329 119.950 0.535 0.000 2.467 274 F HA 0.801 5.328 4.527 0.001 0.000 0.336 274 F C -1.080 174.923 175.800 0.338 0.000 1.123 274 F CA -0.965 57.218 58.000 0.304 0.000 0.964 274 F CB 1.302 40.378 39.000 0.126 0.000 1.136 274 F HN 0.910 nan 8.300 nan 0.000 0.447 275 A N 5.646 128.208 122.820 -0.430 0.000 2.330 275 A HA 0.536 4.857 4.320 0.001 0.000 0.313 275 A C -2.296 174.982 177.584 -0.509 0.000 1.124 275 A CA -0.459 51.411 52.037 -0.278 0.000 0.774 275 A CB 0.556 19.539 19.000 -0.028 0.000 1.198 275 A HN 0.843 nan 8.150 nan 0.000 0.465 276 W N 3.687 124.743 121.300 -0.406 0.000 2.282 276 W HA 0.674 5.335 4.660 0.001 0.000 0.322 276 W C -0.495 175.959 176.519 -0.110 0.000 1.011 276 W CA -1.293 55.904 57.345 -0.248 0.000 1.392 276 W CB 0.738 30.161 29.460 -0.062 0.000 1.215 276 W HN 0.911 nan 8.180 nan 0.000 0.394 277 A N 4.972 127.867 122.820 0.126 0.000 2.356 277 A HA 0.715 5.036 4.320 0.001 0.000 0.323 277 A C -1.211 176.492 177.584 0.200 0.000 1.119 277 A CA -0.730 51.300 52.037 -0.012 0.000 0.790 277 A CB 1.742 20.580 19.000 -0.271 0.000 1.273 277 A HN 0.615 nan 8.150 nan 0.000 0.452 278 Q N 1.067 120.967 119.800 0.167 0.000 2.330 278 Q HA 0.402 4.742 4.340 0.001 0.000 0.269 278 Q C -0.785 175.269 176.000 0.089 0.000 1.022 278 Q CA -0.622 55.236 55.803 0.092 0.000 0.796 278 Q CB 1.403 30.098 28.738 -0.073 0.000 1.271 278 Q HN 0.712 nan 8.270 nan 0.000 0.450 279 K N 2.545 122.923 120.400 -0.037 0.000 2.350 279 K HA 0.303 4.624 4.320 0.001 0.000 0.279 279 K C -0.858 175.622 176.600 -0.199 0.000 1.027 279 K CA -0.249 55.866 56.287 -0.286 0.000 0.969 279 K CB 1.017 33.325 32.500 -0.320 0.000 0.954 279 K HN 0.456 nan 8.250 nan 0.000 0.474 280 V N 0.000 119.790 119.914 -0.207 0.000 2.409 280 V HA 0.000 4.121 4.120 0.001 0.000 0.244 280 V CA 0.000 62.219 62.300 -0.135 0.000 1.235 280 V CB 0.000 31.765 31.823 -0.097 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556