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 3iwp_1_L DATA FIRST_RESID 25 DATA SEQUENCE GFLMEVcVDS VESAVNAERG GADRIELcSG LSEGGTTPSM GVLQVVKQSV DATA SEQUENCE QIPVFVMIRP RGGDFLYSDR EIEVMKADIR LAKLYGADGL VFGALTEDGH DATA SEQUENCE IDKELCMSLM AICRPLPVTF HRAFDMVHDP MAALETLLTL GFERVLTSGC DATA SEQUENCE DSSALEGLPL IKRLIEQAKG RIVVMPGGGI TDRNLQRILE GSGATEFHCS DATA SEQUENCE ARSTRDSGMK FRNSSVAXXX XXXXXXYSLK VTDVTKVRTL NAIAKNIL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 25 G C 0.000 174.761 174.900 -0.231 0.000 0.946 25 G CA 0.000 44.868 45.100 -0.386 0.000 0.502 26 F N -1.408 118.563 119.950 0.034 0.000 2.807 26 F HA -0.159 4.368 4.527 0.000 0.000 0.297 26 F C 0.367 176.188 175.800 0.036 0.000 1.024 26 F CA -0.001 58.041 58.000 0.069 0.000 1.008 26 F CB -1.769 37.278 39.000 0.077 0.000 1.142 26 F HN 0.370 nan 8.300 nan 0.000 0.829 27 L N 1.755 123.006 121.223 0.046 0.000 2.334 27 L HA 0.720 5.060 4.340 0.000 0.000 0.272 27 L C 0.114 176.749 176.870 -0.390 0.000 1.020 27 L CA -0.866 53.914 54.840 -0.101 0.000 0.812 27 L CB 2.009 43.999 42.059 -0.116 0.000 1.264 27 L HN 0.450 nan 8.230 nan 0.000 0.439 28 M N 3.115 122.445 119.600 -0.449 0.000 2.243 28 M HA 0.355 4.835 4.480 0.000 0.000 0.324 28 M C -1.098 174.944 176.300 -0.431 0.000 1.031 28 M CA -0.426 54.410 55.300 -0.772 0.000 0.949 28 M CB 1.821 34.084 32.600 -0.562 0.000 1.615 28 M HN 0.682 nan 8.290 nan 0.000 0.430 29 E N 4.349 124.300 120.200 -0.414 0.000 2.176 29 E HA 0.612 4.962 4.350 0.000 0.000 0.267 29 E C -1.768 174.744 176.600 -0.146 0.000 0.893 29 E CA -0.962 55.315 56.400 -0.206 0.000 0.761 29 E CB 1.912 31.515 29.700 -0.163 0.000 1.133 29 E HN 0.457 nan 8.360 nan 0.000 0.409 30 V N 2.823 122.683 119.914 -0.090 0.000 2.532 30 V HA 0.263 4.383 4.120 0.000 0.000 0.295 30 V C -0.027 176.081 176.094 0.022 0.000 1.041 30 V CA -1.019 61.235 62.300 -0.077 0.000 0.926 30 V CB 1.528 33.324 31.823 -0.045 0.000 0.992 30 V HN 0.939 nan 8.190 nan 0.000 0.457 31 c N 4.141 122.779 118.600 0.064 0.000 2.401 31 c HA 0.716 5.286 4.570 0.000 0.000 0.365 31 c C 0.083 174.223 174.090 0.083 0.000 1.250 31 c CA -0.148 56.271 56.329 0.149 0.000 2.131 31 c CB 0.640 43.318 42.510 0.280 0.000 2.445 31 c HN 0.710 nan 8.230 nan 0.000 0.550 32 V N 5.752 125.713 119.914 0.078 0.000 2.577 32 V HA 0.345 4.465 4.120 0.000 0.000 0.303 32 V C 0.480 176.605 176.094 0.051 0.000 1.042 32 V CA -0.209 62.124 62.300 0.054 0.000 0.872 32 V CB 1.843 33.694 31.823 0.047 0.000 0.998 32 V HN 0.969 nan 8.190 nan 0.000 0.423 33 D N 1.772 122.196 120.400 0.041 0.000 2.392 33 D HA 0.082 4.722 4.640 0.000 0.000 0.206 33 D C 0.786 177.099 176.300 0.022 0.000 1.046 33 D CA 0.390 54.410 54.000 0.033 0.000 0.865 33 D CB 1.365 42.184 40.800 0.031 0.000 0.969 33 D HN 0.436 nan 8.370 nan 0.000 0.509 34 S N -0.932 114.781 115.700 0.022 0.000 2.837 34 S HA 0.466 4.936 4.470 0.000 0.000 0.314 34 S C 1.040 175.650 174.600 0.016 0.000 1.098 34 S CA -0.200 58.009 58.200 0.015 0.000 0.903 34 S CB 1.431 64.639 63.200 0.013 0.000 1.310 34 S HN -0.096 nan 8.310 nan 0.000 0.581 35 V N 1.156 121.078 119.914 0.013 0.000 2.436 35 V HA 0.151 4.271 4.120 0.000 0.000 0.240 35 V C 2.207 178.310 176.094 0.015 0.000 1.040 35 V CA 1.143 63.451 62.300 0.013 0.000 1.052 35 V CB -1.299 30.529 31.823 0.009 0.000 0.707 35 V HN 0.741 nan 8.190 nan 0.000 0.469 36 E N 1.853 122.061 120.200 0.013 0.000 2.130 36 E HA -0.186 4.164 4.350 0.000 0.000 0.196 36 E C 2.314 178.923 176.600 0.016 0.000 0.998 36 E CA 1.765 58.173 56.400 0.014 0.000 0.806 36 E CB -0.352 29.356 29.700 0.013 0.000 0.738 36 E HN 0.778 nan 8.360 nan 0.000 0.459 37 S N -0.647 115.063 115.700 0.017 0.000 2.489 37 S HA 0.114 4.584 4.470 0.000 0.000 0.228 37 S C 2.000 176.613 174.600 0.021 0.000 0.995 37 S CA 0.490 58.702 58.200 0.019 0.000 0.934 37 S CB 0.220 63.433 63.200 0.021 0.000 0.771 37 S HN 0.278 nan 8.310 nan 0.000 0.522 38 A N 1.702 124.536 122.820 0.023 0.000 1.898 38 A HA 0.197 4.517 4.320 0.000 0.000 0.214 38 A C 2.304 179.902 177.584 0.022 0.000 1.183 38 A CA 1.229 53.281 52.037 0.026 0.000 0.622 38 A CB -0.891 18.127 19.000 0.030 0.000 0.824 38 A HN 0.393 nan 8.150 nan 0.000 0.444 39 V N 1.087 121.013 119.914 0.020 0.000 2.270 39 V HA -0.233 3.887 4.120 0.000 0.000 0.245 39 V C 2.265 178.368 176.094 0.015 0.000 1.043 39 V CA 2.063 64.373 62.300 0.017 0.000 1.014 39 V CB -1.064 30.768 31.823 0.016 0.000 0.645 39 V HN 0.510 nan 8.190 nan 0.000 0.447 40 N N 0.773 119.482 118.700 0.015 0.000 2.137 40 N HA -0.172 4.568 4.740 0.000 0.000 0.190 40 N C 1.850 177.367 175.510 0.012 0.000 1.017 40 N CA 1.792 54.850 53.050 0.013 0.000 0.859 40 N CB -0.596 37.899 38.487 0.013 0.000 1.002 40 N HN 0.514 nan 8.380 nan 0.000 0.428 41 A N 0.936 123.763 122.820 0.012 0.000 1.877 41 A HA -0.182 4.138 4.320 0.000 0.000 0.216 41 A C 2.194 179.782 177.584 0.006 0.000 1.186 41 A CA 1.710 53.752 52.037 0.007 0.000 0.620 41 A CB -0.639 18.366 19.000 0.007 0.000 0.822 41 A HN 0.450 nan 8.150 nan 0.000 0.443 42 E N -0.283 119.924 120.200 0.010 0.000 2.031 42 E HA -0.235 4.115 4.350 0.000 0.000 0.193 42 E C 2.230 178.836 176.600 0.011 0.000 0.994 42 E CA 1.248 57.655 56.400 0.011 0.000 0.800 42 E CB -0.153 29.556 29.700 0.016 0.000 0.752 42 E HN 0.558 nan 8.360 nan 0.000 0.447 43 R N -0.624 119.883 120.500 0.012 0.000 2.139 43 R HA -0.128 4.212 4.340 0.000 0.000 0.243 43 R C 2.297 178.604 176.300 0.011 0.000 1.145 43 R CA 1.167 57.274 56.100 0.012 0.000 0.976 43 R CB -0.336 29.971 30.300 0.012 0.000 0.866 43 R HN 0.278 nan 8.270 nan 0.000 0.449 44 G N -1.383 107.424 108.800 0.011 0.000 2.813 44 G HA2 0.145 4.105 3.960 0.000 0.000 0.209 44 G HA3 0.145 4.105 3.960 0.000 0.000 0.209 44 G C 0.783 175.691 174.900 0.013 0.000 1.150 44 G CA 0.455 45.563 45.100 0.012 0.000 0.785 44 G HN 0.480 nan 8.290 nan 0.000 0.535 45 G N -1.286 107.519 108.800 0.010 0.000 2.138 45 G HA2 0.172 4.132 3.960 0.000 0.000 0.193 45 G HA3 0.172 4.132 3.960 0.000 0.000 0.193 45 G C 0.413 175.311 174.900 -0.002 0.000 0.998 45 G CA 0.062 45.167 45.100 0.009 0.000 0.668 45 G HN 1.271 nan 8.290 nan 0.000 0.516 46 A N 0.335 123.149 122.820 -0.011 0.000 2.524 46 A HA 0.485 4.805 4.320 0.000 0.000 0.250 46 A C 1.333 178.893 177.584 -0.040 0.000 1.078 46 A CA 0.909 52.924 52.037 -0.037 0.000 0.761 46 A CB 0.264 19.244 19.000 -0.032 0.000 1.012 46 A HN 0.263 nan 8.150 nan 0.000 0.500 47 D N 1.440 121.797 120.400 -0.073 0.000 2.117 47 D HA -0.071 4.569 4.640 0.000 0.000 0.198 47 D C 0.521 176.789 176.300 -0.054 0.000 0.982 47 D CA 1.593 55.556 54.000 -0.063 0.000 0.828 47 D CB 0.139 40.882 40.800 -0.095 0.000 0.967 47 D HN 0.815 nan 8.370 nan 0.000 0.464 48 R N 0.508 120.957 120.500 -0.085 0.000 2.659 48 R HA 0.367 4.707 4.340 0.000 0.000 0.290 48 R C -0.071 176.194 176.300 -0.059 0.000 1.253 48 R CA -0.598 55.465 56.100 -0.062 0.000 1.010 48 R CB 0.067 30.284 30.300 -0.139 0.000 1.236 48 R HN -0.042 nan 8.270 nan 0.000 0.413 49 I N -1.154 119.422 120.570 0.010 0.000 2.993 49 I HA 0.257 4.428 4.170 0.000 0.000 0.286 49 I C -0.229 175.932 176.117 0.074 0.000 1.215 49 I CA 0.071 61.390 61.300 0.032 0.000 1.393 49 I CB 0.810 38.839 38.000 0.047 0.000 1.371 49 I HN 0.772 nan 8.210 nan 0.000 0.602 50 E N 4.543 124.796 120.200 0.088 0.000 2.288 50 E HA 0.477 4.827 4.350 0.000 0.000 0.268 50 E C -1.588 175.082 176.600 0.117 0.000 0.885 50 E CA -0.994 55.485 56.400 0.131 0.000 0.767 50 E CB 1.995 31.772 29.700 0.128 0.000 1.220 50 E HN 0.705 nan 8.360 nan 0.000 0.427 51 L N 3.209 124.503 121.223 0.117 0.000 2.260 51 L HA 0.335 4.675 4.340 0.000 0.000 0.289 51 L C -0.683 176.231 176.870 0.072 0.000 1.057 51 L CA -0.540 54.350 54.840 0.083 0.000 0.811 51 L CB 0.915 43.016 42.059 0.070 0.000 1.184 51 L HN 0.599 nan 8.230 nan 0.000 0.429 52 c N 2.592 121.232 118.600 0.066 0.000 3.273 52 c HA 0.165 4.735 4.570 0.000 0.000 0.227 52 c C 0.767 174.884 174.090 0.044 0.000 1.409 52 c CA -0.922 55.444 56.329 0.061 0.000 1.516 52 c CB -0.196 42.370 42.510 0.093 0.000 1.853 52 c HN 0.830 nan 8.230 nan 0.000 0.472 53 S N 0.983 116.700 115.700 0.029 0.000 2.481 53 S HA 0.437 4.907 4.470 0.000 0.000 0.282 53 S C 0.835 175.446 174.600 0.018 0.000 1.243 53 S CA 0.832 59.043 58.200 0.018 0.000 1.078 53 S CB 0.409 63.614 63.200 0.008 0.000 0.916 53 S HN 1.822 nan 8.310 nan 0.000 0.495 54 G N 3.174 111.985 108.800 0.020 0.000 2.392 54 G HA2 -0.215 3.745 3.960 0.000 0.000 0.290 54 G HA3 -0.215 3.745 3.960 0.000 0.000 0.290 54 G C 0.178 175.096 174.900 0.030 0.000 1.032 54 G CA 0.182 45.294 45.100 0.020 0.000 1.269 54 G HN 1.063 nan 8.290 nan 0.000 0.511 55 L N 0.688 121.936 121.223 0.043 0.000 2.265 55 L HA -0.112 4.228 4.340 0.000 0.000 0.215 55 L C 2.901 179.804 176.870 0.056 0.000 1.117 55 L CA 2.255 57.132 54.840 0.062 0.000 0.782 55 L CB -0.194 41.913 42.059 0.078 0.000 0.914 55 L HN 0.738 nan 8.230 nan 0.000 0.441 56 S N -1.292 114.432 115.700 0.040 0.000 2.400 56 S HA -0.215 4.255 4.470 0.000 0.000 0.232 56 S C 1.732 176.349 174.600 0.028 0.000 1.025 56 S CA 1.226 59.445 58.200 0.033 0.000 0.993 56 S CB -0.379 62.835 63.200 0.023 0.000 0.808 56 S HN 0.493 nan 8.310 nan 0.000 0.478 57 E N 0.746 120.960 120.200 0.024 0.000 2.478 57 E HA 0.179 4.529 4.350 0.000 0.000 0.194 57 E C 1.514 178.127 176.600 0.022 0.000 1.045 57 E CA 0.587 56.995 56.400 0.014 0.000 0.868 57 E CB 0.234 29.937 29.700 0.005 0.000 0.885 57 E HN 0.721 nan 8.360 nan 0.000 0.505 58 G N 0.375 109.204 108.800 0.048 0.000 2.284 58 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 58 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 58 G C 0.581 175.523 174.900 0.071 0.000 1.009 58 G CA -0.028 45.123 45.100 0.084 0.000 0.625 58 G HN 0.693 nan 8.290 nan 0.000 0.501 59 G N -0.557 108.261 108.800 0.029 0.000 2.881 59 G HA2 0.463 4.423 3.960 0.000 0.000 0.597 59 G HA3 0.463 4.423 3.960 0.000 0.000 0.597 59 G C -0.389 174.502 174.900 -0.015 0.000 1.188 59 G CA 0.334 45.437 45.100 0.005 0.000 1.218 59 G HN 1.169 nan 8.290 nan 0.000 0.544 60 T N 1.830 116.382 114.554 -0.002 0.000 2.899 60 T HA 0.578 4.928 4.350 0.000 0.000 0.284 60 T C 1.066 175.762 174.700 -0.005 0.000 1.004 60 T CA 0.074 62.172 62.100 -0.004 0.000 1.043 60 T CB 1.018 69.885 68.868 -0.002 0.000 1.013 60 T HN 0.643 nan 8.240 nan 0.000 0.518 61 T N 5.143 119.693 114.554 -0.008 0.000 2.792 61 T HA 0.148 4.498 4.350 0.000 0.000 0.286 61 T C -1.887 172.808 174.700 -0.008 0.000 0.970 61 T CA -0.778 61.318 62.100 -0.007 0.000 1.187 61 T CB -0.160 68.698 68.868 -0.016 0.000 0.915 61 T HN 0.407 nan 8.240 nan 0.000 0.529 62 P HA 0.132 nan 4.420 nan 0.000 0.272 62 P C 0.061 177.347 177.300 -0.023 0.000 1.230 62 P CA -0.558 62.538 63.100 -0.006 0.000 0.788 62 P CB 0.461 32.165 31.700 0.006 0.000 0.949 63 S N 1.474 117.154 115.700 -0.033 0.000 2.568 63 S HA 0.087 4.557 4.470 0.000 0.000 0.282 63 S C 1.478 176.027 174.600 -0.084 0.000 1.338 63 S CA -0.512 57.654 58.200 -0.058 0.000 1.045 63 S CB 0.058 63.225 63.200 -0.055 0.000 0.873 63 S HN 0.285 nan 8.310 nan 0.000 0.516 64 M N 2.424 121.937 119.600 -0.145 0.000 2.394 64 M HA 0.039 4.519 4.480 0.000 0.000 0.264 64 M C 2.256 178.405 176.300 -0.252 0.000 1.073 64 M CA 1.200 56.353 55.300 -0.245 0.000 1.111 64 M CB -1.866 30.458 32.600 -0.461 0.000 1.401 64 M HN 0.976 nan 8.290 nan 0.000 0.448 65 G N 0.100 108.790 108.800 -0.183 0.000 2.432 65 G HA2 -0.078 3.882 3.960 0.000 0.000 0.219 65 G HA3 -0.078 3.882 3.960 0.000 0.000 0.219 65 G C 1.642 176.498 174.900 -0.073 0.000 1.135 65 G CA 0.631 45.656 45.100 -0.125 0.000 0.767 65 G HN 0.330 nan 8.290 nan 0.000 0.550 66 V N 0.725 120.604 119.914 -0.059 0.000 2.270 66 V HA -0.079 4.041 4.120 0.000 0.000 0.245 66 V C 2.676 178.761 176.094 -0.015 0.000 1.043 66 V CA 1.378 63.662 62.300 -0.027 0.000 1.014 66 V CB -0.533 31.280 31.823 -0.016 0.000 0.645 66 V HN 0.359 nan 8.190 nan 0.000 0.447 67 L N -0.436 120.775 121.223 -0.020 0.000 2.081 67 L HA -0.313 4.027 4.340 0.000 0.000 0.212 67 L C 2.723 179.610 176.870 0.027 0.000 1.080 67 L CA 1.887 56.735 54.840 0.012 0.000 0.754 67 L CB -0.287 41.785 42.059 0.021 0.000 0.893 67 L HN 0.480 nan 8.230 nan 0.000 0.433 68 Q N -1.102 118.700 119.800 0.003 0.000 1.993 68 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 68 Q C 2.129 178.146 176.000 0.027 0.000 0.984 68 Q CA 2.106 57.928 55.803 0.033 0.000 0.837 68 Q CB -0.169 28.572 28.738 0.006 0.000 0.902 68 Q HN 0.418 nan 8.270 nan 0.000 0.423 69 V N 0.177 120.096 119.914 0.010 0.000 2.515 69 V HA -0.194 3.926 4.120 0.000 0.000 0.250 69 V C 2.233 178.338 176.094 0.019 0.000 1.058 69 V CA 1.058 63.366 62.300 0.013 0.000 1.064 69 V CB -0.376 31.449 31.823 0.004 0.000 0.675 69 V HN 0.176 nan 8.190 nan 0.000 0.461 70 V N -0.358 119.568 119.914 0.021 0.000 2.237 70 V HA -0.236 3.884 4.120 0.000 0.000 0.245 70 V C 2.637 178.752 176.094 0.034 0.000 1.046 70 V CA 1.855 64.172 62.300 0.029 0.000 1.007 70 V CB -0.614 31.229 31.823 0.033 0.000 0.638 70 V HN 0.410 nan 8.190 nan 0.000 0.445 71 K N -0.024 120.400 120.400 0.040 0.000 2.211 71 K HA -0.165 4.155 4.320 0.000 0.000 0.204 71 K C 1.888 178.509 176.600 0.035 0.000 1.047 71 K CA 1.325 57.637 56.287 0.042 0.000 0.935 71 K CB -0.336 32.193 32.500 0.048 0.000 0.728 71 K HN 0.602 nan 8.250 nan 0.000 0.452 72 Q N -0.253 119.566 119.800 0.032 0.000 2.282 72 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 72 Q C 0.447 176.460 176.000 0.022 0.000 0.915 72 Q CA 0.261 56.080 55.803 0.027 0.000 0.949 72 Q CB 0.427 29.181 28.738 0.026 0.000 1.035 72 Q HN 0.214 nan 8.270 nan 0.000 0.484 73 S N -2.429 113.285 115.700 0.024 0.000 2.760 73 S HA 0.189 4.659 4.470 0.000 0.000 0.263 73 S C -0.042 174.571 174.600 0.023 0.000 1.007 73 S CA -0.484 57.729 58.200 0.021 0.000 1.358 73 S CB 0.811 64.022 63.200 0.019 0.000 1.228 73 S HN -0.017 nan 8.310 nan 0.000 0.684 74 V N 2.407 122.337 119.914 0.027 0.000 2.525 74 V HA 0.403 4.523 4.120 0.000 0.000 0.299 74 V C 0.271 176.384 176.094 0.032 0.000 1.034 74 V CA -0.442 61.876 62.300 0.030 0.000 0.863 74 V CB 1.772 33.616 31.823 0.035 0.000 0.999 74 V HN 0.248 nan 8.190 nan 0.000 0.423 75 Q N 2.597 122.415 119.800 0.029 0.000 2.451 75 Q HA 0.254 4.594 4.340 0.000 0.000 0.206 75 Q C 0.268 176.291 176.000 0.037 0.000 0.947 75 Q CA 0.519 56.340 55.803 0.030 0.000 0.937 75 Q CB 0.466 29.218 28.738 0.024 0.000 1.025 75 Q HN 0.654 nan 8.270 nan 0.000 0.511 76 I N 2.869 123.464 120.570 0.041 0.000 2.428 76 I HA 0.097 4.267 4.170 0.000 0.000 0.289 76 I C -2.022 174.143 176.117 0.080 0.000 1.019 76 I CA -2.464 58.866 61.300 0.050 0.000 1.351 76 I CB 1.043 39.065 38.000 0.036 0.000 1.412 76 I HN -0.098 nan 8.210 nan 0.000 0.513 77 P HA -0.056 nan 4.420 nan 0.000 0.256 77 P C -0.685 176.778 177.300 0.271 0.000 1.173 77 P CA 0.201 63.420 63.100 0.198 0.000 0.768 77 P CB -0.025 31.851 31.700 0.294 0.000 0.758 78 V N 5.946 125.991 119.914 0.218 0.000 2.334 78 V HA 0.212 4.332 4.120 0.000 0.000 0.267 78 V C 0.426 176.682 176.094 0.270 0.000 1.040 78 V CA -0.360 62.072 62.300 0.221 0.000 0.866 78 V CB -0.513 31.381 31.823 0.117 0.000 1.019 78 V HN 0.271 nan 8.190 nan 0.000 0.468 79 F N 3.575 123.547 119.950 0.038 0.000 2.375 79 F HA 0.519 5.046 4.527 -0.000 0.000 0.333 79 F C 0.399 176.228 175.800 0.048 0.000 1.104 79 F CA -0.627 57.400 58.000 0.046 0.000 1.149 79 F CB 1.498 40.526 39.000 0.047 0.000 1.190 79 F HN 0.154 nan 8.300 nan 0.000 0.533 80 V N 4.823 124.838 119.914 0.168 0.000 2.459 80 V HA 0.295 4.415 4.120 0.000 0.000 0.295 80 V C 0.093 176.258 176.094 0.118 0.000 1.029 80 V CA -0.938 61.429 62.300 0.112 0.000 0.874 80 V CB 1.700 33.560 31.823 0.061 0.000 0.985 80 V HN 0.593 nan 8.190 nan 0.000 0.438 81 M N 5.584 125.235 119.600 0.085 0.000 2.162 81 M HA 0.477 4.957 4.480 0.000 0.000 0.356 81 M C -0.828 175.494 176.300 0.036 0.000 1.303 81 M CA -0.041 55.289 55.300 0.049 0.000 1.116 81 M CB 0.601 33.203 32.600 0.004 0.000 1.632 81 M HN 0.488 nan 8.290 nan 0.000 0.469 82 I N 5.483 126.087 120.570 0.056 0.000 2.390 82 I HA 0.405 4.575 4.170 0.000 0.000 0.283 82 I C -0.103 176.026 176.117 0.019 0.000 1.016 82 I CA -0.224 61.096 61.300 0.033 0.000 1.151 82 I CB 0.877 38.896 38.000 0.032 0.000 1.293 82 I HN 0.563 nan 8.210 nan 0.000 0.458 83 R N 7.832 128.325 120.500 -0.011 0.000 2.508 83 R HA 0.345 4.685 4.340 0.000 0.000 0.283 83 R C -2.342 173.951 176.300 -0.011 0.000 1.120 83 R CA -1.224 54.881 56.100 0.008 0.000 0.958 83 R CB 2.671 33.001 30.300 0.051 0.000 1.215 83 R HN 0.167 nan 8.270 nan 0.000 0.427 84 P HA -0.025 nan 4.420 nan 0.000 0.214 84 P C -0.204 177.116 177.300 0.033 0.000 1.162 84 P CA 0.762 63.855 63.100 -0.011 0.000 0.871 84 P CB 0.543 32.222 31.700 -0.036 0.000 0.783 85 R N -0.801 119.752 120.500 0.088 0.000 2.854 85 R HA 0.618 4.958 4.340 0.000 0.000 0.271 85 R C 0.043 176.357 176.300 0.023 0.000 0.994 85 R CA -0.734 55.396 56.100 0.051 0.000 0.945 85 R CB 1.741 32.071 30.300 0.050 0.000 1.194 85 R HN -0.001 nan 8.270 nan 0.000 0.476 86 G N -0.277 108.508 108.800 -0.026 0.000 2.599 86 G HA2 0.436 4.396 3.960 0.000 0.000 0.264 86 G HA3 0.436 4.396 3.960 0.000 0.000 0.264 86 G C 0.380 175.189 174.900 -0.151 0.000 1.200 86 G CA 0.320 45.374 45.100 -0.076 0.000 0.896 86 G HN 0.889 nan 8.290 nan 0.000 0.536 87 G N 0.145 108.806 108.800 -0.231 0.000 2.972 87 G HA2 -0.252 3.708 3.960 0.000 0.000 0.265 87 G HA3 -0.252 3.708 3.960 0.000 0.000 0.265 87 G C 0.183 174.779 174.900 -0.508 0.000 1.506 87 G CA 0.224 45.157 45.100 -0.278 0.000 1.016 87 G HN 0.819 nan 8.290 nan 0.000 0.563 88 D N 0.653 120.806 120.400 -0.411 0.000 2.419 88 D HA 0.311 4.951 4.640 0.000 0.000 0.236 88 D C 0.373 176.199 176.300 -0.790 0.000 1.165 88 D CA 0.717 54.443 54.000 -0.457 0.000 0.882 88 D CB 0.398 41.021 40.800 -0.296 0.000 1.201 88 D HN 0.206 nan 8.370 nan 0.000 0.443 89 F N 0.346 120.096 119.950 -0.333 0.000 2.668 89 F HA 0.223 4.750 4.527 -0.000 0.000 0.301 89 F C 0.624 176.111 175.800 -0.521 0.000 1.106 89 F CA -0.312 57.393 58.000 -0.492 0.000 1.289 89 F CB 0.479 39.405 39.000 -0.124 0.000 1.006 89 F HN -0.034 nan 8.300 nan 0.000 0.535 90 L N 1.298 122.314 121.223 -0.345 0.000 2.259 90 L HA 0.306 4.646 4.340 0.000 0.000 0.288 90 L C -0.990 175.717 176.870 -0.272 0.000 1.051 90 L CA -0.505 54.218 54.840 -0.195 0.000 0.824 90 L CB 0.251 42.264 42.059 -0.077 0.000 1.206 90 L HN 0.099 nan 8.230 nan 0.000 0.429 91 Y N 1.070 121.424 120.300 0.090 0.000 2.342 91 Y HA 0.316 4.866 4.550 -0.000 0.000 0.334 91 Y C 0.893 176.822 175.900 0.049 0.000 1.067 91 Y CA -0.792 57.345 58.100 0.061 0.000 1.128 91 Y CB 1.602 40.106 38.460 0.073 0.000 1.200 91 Y HN 0.536 nan 8.280 nan 0.000 0.464 92 S N 0.525 116.334 115.700 0.181 0.000 2.601 92 S HA 0.072 4.542 4.470 0.000 0.000 0.271 92 S C 0.516 175.178 174.600 0.103 0.000 1.305 92 S CA -0.808 57.458 58.200 0.110 0.000 1.022 92 S CB 1.019 64.262 63.200 0.072 0.000 0.940 92 S HN 0.686 nan 8.310 nan 0.000 0.525 93 D N 1.578 122.022 120.400 0.073 0.000 2.191 93 D HA -0.171 4.469 4.640 0.000 0.000 0.195 93 D C 1.920 178.242 176.300 0.036 0.000 1.003 93 D CA 1.526 55.558 54.000 0.052 0.000 0.867 93 D CB -0.208 40.615 40.800 0.039 0.000 0.926 93 D HN 0.628 nan 8.370 nan 0.000 0.450 94 R N 0.341 120.863 120.500 0.036 0.000 2.148 94 R HA -0.059 4.281 4.340 0.000 0.000 0.227 94 R C 1.984 178.296 176.300 0.019 0.000 1.103 94 R CA 0.823 56.937 56.100 0.024 0.000 0.983 94 R CB -0.040 30.274 30.300 0.023 0.000 0.874 94 R HN 0.374 nan 8.270 nan 0.000 0.451 95 E N 0.285 120.509 120.200 0.040 0.000 2.276 95 E HA 0.023 4.373 4.350 0.000 0.000 0.193 95 E C 1.847 178.418 176.600 -0.048 0.000 0.983 95 E CA 0.280 56.694 56.400 0.025 0.000 0.861 95 E CB 0.193 29.962 29.700 0.115 0.000 0.817 95 E HN 0.276 nan 8.360 nan 0.000 0.485 96 I N 1.559 122.121 120.570 -0.014 0.000 2.454 96 I HA -0.215 3.955 4.170 0.000 0.000 0.254 96 I C 2.115 178.183 176.117 -0.081 0.000 1.156 96 I CA 1.051 62.313 61.300 -0.063 0.000 1.433 96 I CB -0.202 37.805 38.000 0.012 0.000 1.082 96 I HN 0.072 nan 8.210 nan 0.000 0.432 97 E N 0.563 120.734 120.200 -0.049 0.000 2.158 97 E HA -0.097 4.253 4.350 0.000 0.000 0.191 97 E C 2.402 178.966 176.600 -0.060 0.000 0.982 97 E CA 0.959 57.330 56.400 -0.048 0.000 0.823 97 E CB 0.131 29.815 29.700 -0.025 0.000 0.766 97 E HN 0.364 nan 8.360 nan 0.000 0.468 98 V N 1.308 121.183 119.914 -0.065 0.000 2.427 98 V HA -0.270 3.850 4.120 0.000 0.000 0.248 98 V C 2.306 178.345 176.094 -0.092 0.000 1.051 98 V CA 1.508 63.769 62.300 -0.065 0.000 1.048 98 V CB -0.488 31.302 31.823 -0.056 0.000 0.666 98 V HN 0.251 nan 8.190 nan 0.000 0.456 99 M N -0.293 119.222 119.600 -0.143 0.000 2.059 99 M HA -0.178 4.302 4.480 0.000 0.000 0.259 99 M C 2.353 178.564 176.300 -0.149 0.000 1.072 99 M CA 1.944 57.138 55.300 -0.177 0.000 1.117 99 M CB -0.596 31.834 32.600 -0.283 0.000 1.320 99 M HN 0.151 nan 8.290 nan 0.000 0.408 100 K N 0.561 120.873 120.400 -0.147 0.000 2.052 100 K HA -0.242 4.078 4.320 0.000 0.000 0.215 100 K C 2.094 178.647 176.600 -0.078 0.000 1.053 100 K CA 1.931 58.149 56.287 -0.116 0.000 0.934 100 K CB -0.554 31.891 32.500 -0.091 0.000 0.717 100 K HN 0.369 nan 8.250 nan 0.000 0.450 101 A N 1.785 124.568 122.820 -0.061 0.000 1.883 101 A HA -0.241 4.079 4.320 0.000 0.000 0.217 101 A C 1.849 179.417 177.584 -0.026 0.000 1.186 101 A CA 2.075 54.090 52.037 -0.036 0.000 0.624 101 A CB -0.519 18.463 19.000 -0.029 0.000 0.822 101 A HN 0.242 nan 8.150 nan 0.000 0.444 102 D N -0.291 120.087 120.400 -0.037 0.000 2.178 102 D HA -0.069 4.571 4.640 0.000 0.000 0.202 102 D C 1.905 178.197 176.300 -0.013 0.000 0.974 102 D CA 0.916 54.903 54.000 -0.021 0.000 0.841 102 D CB -0.231 40.548 40.800 -0.034 0.000 0.953 102 D HN 0.534 nan 8.370 nan 0.000 0.478 103 I N 0.916 121.461 120.570 -0.042 0.000 2.127 103 I HA -0.289 3.881 4.170 0.000 0.000 0.241 103 I C 2.520 178.625 176.117 -0.021 0.000 1.075 103 I CA 1.227 62.503 61.300 -0.039 0.000 1.334 103 I CB -0.134 37.817 38.000 -0.081 0.000 1.040 103 I HN -0.086 nan 8.210 nan 0.000 0.405 104 R N 0.506 120.992 120.500 -0.023 0.000 2.075 104 R HA -0.103 4.237 4.340 0.000 0.000 0.232 104 R C 2.311 178.617 176.300 0.010 0.000 1.126 104 R CA 1.193 57.282 56.100 -0.018 0.000 0.963 104 R CB -0.405 29.881 30.300 -0.023 0.000 0.858 104 R HN 0.334 nan 8.270 nan 0.000 0.435 105 L N 0.195 121.451 121.223 0.055 0.000 2.056 105 L HA -0.101 4.239 4.340 0.000 0.000 0.207 105 L C 2.722 179.749 176.870 0.262 0.000 1.078 105 L CA 1.172 56.113 54.840 0.169 0.000 0.749 105 L CB -0.592 41.565 42.059 0.164 0.000 0.901 105 L HN 0.222 nan 8.230 nan 0.000 0.433 106 A N 0.190 123.093 122.820 0.139 0.000 1.877 106 A HA -0.229 4.091 4.320 0.000 0.000 0.216 106 A C 2.330 179.965 177.584 0.084 0.000 1.186 106 A CA 1.733 53.844 52.037 0.123 0.000 0.620 106 A CB -0.413 18.619 19.000 0.054 0.000 0.822 106 A HN 0.282 nan 8.150 nan 0.000 0.443 107 K N -0.485 119.926 120.400 0.019 0.000 2.015 107 K HA -0.178 4.142 4.320 0.000 0.000 0.216 107 K C 1.879 178.441 176.600 -0.064 0.000 1.052 107 K CA 1.799 58.068 56.287 -0.031 0.000 0.937 107 K CB -0.532 31.940 32.500 -0.046 0.000 0.719 107 K HN 0.471 nan 8.250 nan 0.000 0.446 108 L N -0.314 120.835 121.223 -0.123 0.000 2.127 108 L HA -0.218 4.122 4.340 0.000 0.000 0.211 108 L C 1.806 178.445 176.870 -0.385 0.000 1.089 108 L CA 1.388 56.045 54.840 -0.304 0.000 0.757 108 L CB -0.251 41.513 42.059 -0.491 0.000 0.899 108 L HN 0.299 nan 8.230 nan 0.000 0.434 109 Y N -1.153 119.134 120.300 -0.022 0.000 2.457 109 Y HA 0.209 4.759 4.550 0.000 0.000 0.263 109 Y C 1.528 177.419 175.900 -0.016 0.000 1.164 109 Y CA 0.430 58.521 58.100 -0.016 0.000 1.274 109 Y CB 0.782 39.235 38.460 -0.013 0.000 1.097 109 Y HN 0.197 nan 8.280 nan 0.000 0.523 110 G N -0.304 108.536 108.800 0.067 0.000 2.161 110 G HA2 -0.036 3.924 3.960 0.000 0.000 0.140 110 G HA3 -0.036 3.924 3.960 0.000 0.000 0.140 110 G C -0.123 174.781 174.900 0.007 0.000 1.040 110 G CA -0.492 44.627 45.100 0.032 0.000 0.735 110 G HN 0.404 nan 8.290 nan 0.000 0.496 111 A N 0.587 123.402 122.820 -0.008 0.000 2.515 111 A HA 0.486 4.806 4.320 0.000 0.000 0.263 111 A C 1.104 178.603 177.584 -0.142 0.000 1.096 111 A CA 0.808 52.809 52.037 -0.060 0.000 0.769 111 A CB 0.178 19.146 19.000 -0.054 0.000 1.040 111 A HN 0.242 nan 8.150 nan 0.000 0.505 112 D N 1.846 122.119 120.400 -0.213 0.000 2.348 112 D HA 0.222 4.862 4.640 0.000 0.000 0.211 112 D C 0.867 176.707 176.300 -0.766 0.000 0.998 112 D CA 1.605 55.413 54.000 -0.319 0.000 0.873 112 D CB 0.524 41.243 40.800 -0.135 0.000 0.925 112 D HN 0.804 nan 8.370 nan 0.000 0.524 113 G N -0.110 108.107 108.800 -0.972 0.000 2.387 113 G HA2 0.454 4.414 3.960 0.000 0.000 0.294 113 G HA3 0.454 4.414 3.960 0.000 0.000 0.294 113 G C -1.914 172.692 174.900 -0.490 0.000 1.509 113 G CA -0.821 43.608 45.100 -1.118 0.000 0.806 113 G HN 0.020 nan 8.290 nan 0.000 0.546 114 L N -0.169 121.002 121.223 -0.087 0.000 2.370 114 L HA 0.785 5.125 4.340 0.000 0.000 0.266 114 L C -0.454 176.584 176.870 0.279 0.000 1.002 114 L CA -1.296 53.620 54.840 0.128 0.000 0.818 114 L CB 2.468 44.608 42.059 0.134 0.000 1.325 114 L HN 0.383 nan 8.230 nan 0.000 0.418 115 V N 2.471 122.546 119.914 0.268 0.000 2.487 115 V HA 0.651 4.771 4.120 0.000 0.000 0.298 115 V C -0.682 175.565 176.094 0.255 0.000 1.028 115 V CA -0.559 61.873 62.300 0.220 0.000 0.860 115 V CB 1.336 33.255 31.823 0.159 0.000 0.991 115 V HN 0.653 nan 8.190 nan 0.000 0.427 116 F N 1.735 121.722 119.950 0.061 0.000 2.773 116 F HA 0.983 5.510 4.527 -0.000 0.000 0.314 116 F C -0.233 175.436 175.800 -0.219 0.000 1.160 116 F CA -0.651 57.345 58.000 -0.008 0.000 0.920 116 F CB 1.641 40.681 39.000 0.067 0.000 1.323 116 F HN 0.744 nan 8.300 nan 0.000 0.457 117 G N 0.196 108.920 108.800 -0.127 0.000 2.696 117 G HA2 0.866 4.826 3.960 0.000 0.000 0.295 117 G HA3 0.866 4.826 3.960 0.000 0.000 0.295 117 G C -2.322 172.677 174.900 0.164 0.000 1.398 117 G CA -0.612 44.053 45.100 -0.724 0.000 0.920 117 G HN 1.532 nan 8.290 nan 0.000 0.492 118 A N 0.799 123.837 122.820 0.365 0.000 2.488 118 A HA 0.819 5.139 4.320 0.000 0.000 0.295 118 A C -1.189 176.625 177.584 0.383 0.000 1.045 118 A CA -0.441 51.894 52.037 0.497 0.000 0.703 118 A CB 1.128 20.477 19.000 0.582 0.000 1.271 118 A HN 0.806 nan 8.150 nan 0.000 0.400 119 L N 0.839 122.233 121.223 0.286 0.000 2.350 119 L HA 0.721 5.061 4.340 0.000 0.000 0.260 119 L C -0.365 176.599 176.870 0.156 0.000 1.015 119 L CA -0.790 54.173 54.840 0.205 0.000 0.821 119 L CB 2.859 45.018 42.059 0.167 0.000 1.370 119 L HN 0.673 nan 8.230 nan 0.000 0.416 120 T N -0.424 114.208 114.554 0.130 0.000 2.772 120 T HA 0.234 4.584 4.350 0.000 0.000 0.288 120 T C 0.568 175.302 174.700 0.056 0.000 0.994 120 T CA -0.599 61.564 62.100 0.106 0.000 0.951 120 T CB 1.586 70.535 68.868 0.136 0.000 0.933 120 T HN 0.683 nan 8.240 nan 0.000 0.447 121 E N 2.003 122.223 120.200 0.035 0.000 2.884 121 E HA -0.377 3.973 4.350 0.000 0.000 0.222 121 E C 1.019 177.596 176.600 -0.039 0.000 0.949 121 E CA 2.396 58.798 56.400 0.002 0.000 1.651 121 E CB -0.323 29.383 29.700 0.009 0.000 1.584 121 E HN 0.678 nan 8.360 nan 0.000 0.443 122 D N -0.631 119.736 120.400 -0.055 0.000 2.389 122 D HA -0.061 4.579 4.640 0.000 0.000 0.221 122 D C 1.305 177.395 176.300 -0.350 0.000 0.974 122 D CA 1.436 55.331 54.000 -0.174 0.000 0.923 122 D CB -0.191 40.544 40.800 -0.108 0.000 0.892 122 D HN 0.581 nan 8.370 nan 0.000 0.518 123 G N 0.476 109.141 108.800 -0.224 0.000 2.132 123 G HA2 -0.216 3.744 3.960 0.000 0.000 0.228 123 G HA3 -0.216 3.744 3.960 0.000 0.000 0.228 123 G C 0.064 174.834 174.900 -0.218 0.000 1.000 123 G CA -0.316 44.672 45.100 -0.187 0.000 0.693 123 G HN 0.389 nan 8.290 nan 0.000 0.515 124 H N -0.429 118.667 119.070 0.043 0.000 2.496 124 H HA 0.514 5.070 4.556 0.000 0.000 0.342 124 H C 1.121 176.485 175.328 0.060 0.000 1.170 124 H CA -0.506 55.568 56.048 0.043 0.000 1.274 124 H CB 0.999 30.784 29.762 0.037 0.000 1.538 124 H HN 0.232 nan 8.280 nan 0.000 0.542 125 I N 1.356 122.034 120.570 0.181 0.000 2.556 125 I HA -0.085 4.085 4.170 0.000 0.000 0.284 125 I C 0.682 176.886 176.117 0.145 0.000 1.114 125 I CA -0.051 61.328 61.300 0.132 0.000 1.418 125 I CB 0.103 38.091 38.000 -0.021 0.000 1.394 125 I HN 0.511 nan 8.210 nan 0.000 0.552 126 D N 5.982 126.493 120.400 0.185 0.000 2.338 126 D HA 0.082 4.722 4.640 0.000 0.000 0.255 126 D C 0.827 177.231 176.300 0.174 0.000 1.237 126 D CA -0.192 53.913 54.000 0.175 0.000 0.883 126 D CB 0.890 41.809 40.800 0.198 0.000 1.087 126 D HN 0.408 nan 8.370 nan 0.000 0.485 127 K N 2.608 123.085 120.400 0.128 0.000 2.001 127 K HA -0.136 4.184 4.320 0.000 0.000 0.208 127 K C 1.628 178.307 176.600 0.132 0.000 1.048 127 K CA 1.131 57.490 56.287 0.120 0.000 0.932 127 K CB 0.072 32.618 32.500 0.077 0.000 0.715 127 K HN 0.533 nan 8.250 nan 0.000 0.437 128 E N 0.921 121.187 120.200 0.109 0.000 2.012 128 E HA -0.171 4.179 4.350 0.000 0.000 0.197 128 E C 1.834 178.500 176.600 0.109 0.000 1.007 128 E CA 1.211 57.667 56.400 0.093 0.000 0.816 128 E CB -0.137 29.608 29.700 0.075 0.000 0.762 128 E HN 0.212 nan 8.360 nan 0.000 0.451 129 L N 0.374 121.677 121.223 0.133 0.000 2.610 129 L HA -0.044 4.296 4.340 0.000 0.000 0.232 129 L C 2.027 179.012 176.870 0.192 0.000 1.149 129 L CA -0.153 54.768 54.840 0.134 0.000 0.872 129 L CB -0.010 42.135 42.059 0.143 0.000 0.992 129 L HN 0.253 nan 8.230 nan 0.000 0.447 130 C N -0.871 118.590 119.300 0.268 0.000 2.564 130 C HA 0.014 4.474 4.460 0.000 0.000 0.281 130 C C 2.800 177.966 174.990 0.294 0.000 1.314 130 C CA 0.097 59.377 59.018 0.437 0.000 1.706 130 C CB -0.168 27.892 27.740 0.532 0.000 2.109 130 C HN 0.484 nan 8.230 nan 0.000 0.502 131 M N 1.675 121.383 119.600 0.180 0.000 2.082 131 M HA -0.200 4.280 4.480 0.000 0.000 0.258 131 M C 2.430 178.756 176.300 0.043 0.000 1.069 131 M CA 2.489 57.840 55.300 0.084 0.000 1.102 131 M CB -0.729 31.907 32.600 0.060 0.000 1.336 131 M HN 0.640 nan 8.290 nan 0.000 0.404 132 S N 0.379 116.103 115.700 0.040 0.000 2.383 132 S HA -0.135 4.335 4.470 0.000 0.000 0.229 132 S C 1.758 176.335 174.600 -0.038 0.000 1.030 132 S CA 1.149 59.350 58.200 0.002 0.000 1.002 132 S CB -0.875 62.329 63.200 0.006 0.000 0.829 132 S HN 0.499 nan 8.310 nan 0.000 0.467 133 L N -0.048 121.138 121.223 -0.062 0.000 2.179 133 L HA 0.179 4.519 4.340 0.000 0.000 0.208 133 L C 2.860 179.648 176.870 -0.137 0.000 1.096 133 L CA 1.038 55.753 54.840 -0.208 0.000 0.779 133 L CB -0.371 41.372 42.059 -0.526 0.000 0.922 133 L HN 0.366 nan 8.230 nan 0.000 0.443 134 M N -0.548 119.053 119.600 0.001 0.000 2.288 134 M HA -0.090 4.390 4.480 0.000 0.000 0.266 134 M C 2.293 178.569 176.300 -0.040 0.000 1.072 134 M CA 1.341 56.645 55.300 0.007 0.000 1.132 134 M CB 0.011 32.563 32.600 -0.080 0.000 1.386 134 M HN 0.277 nan 8.290 nan 0.000 0.432 135 A N 0.543 123.341 122.820 -0.038 0.000 1.930 135 A HA -0.111 4.209 4.320 0.000 0.000 0.217 135 A C 1.795 179.354 177.584 -0.042 0.000 1.175 135 A CA 1.267 53.282 52.037 -0.038 0.000 0.627 135 A CB -0.811 18.172 19.000 -0.029 0.000 0.815 135 A HN 0.586 nan 8.150 nan 0.000 0.443 136 I N -1.184 119.354 120.570 -0.052 0.000 3.251 136 I HA -0.151 4.019 4.170 0.000 0.000 0.277 136 I C 1.904 177.990 176.117 -0.053 0.000 1.268 136 I CA 0.134 61.400 61.300 -0.057 0.000 1.449 136 I CB -0.200 37.756 38.000 -0.074 0.000 1.083 136 I HN 0.342 nan 8.210 nan 0.000 0.464 137 C N 0.223 119.497 119.300 -0.043 0.000 2.507 137 C HA 0.110 4.570 4.460 0.000 0.000 0.280 137 C C 1.569 176.541 174.990 -0.030 0.000 1.345 137 C CA -0.338 58.669 59.018 -0.019 0.000 1.736 137 C CB -0.602 27.163 27.740 0.040 0.000 2.060 137 C HN 0.280 nan 8.230 nan 0.000 0.498 138 R N 1.984 122.461 120.500 -0.038 0.000 2.585 138 R HA 0.138 4.478 4.340 0.000 0.000 0.275 138 R C -2.615 173.661 176.300 -0.041 0.000 1.018 138 R CA -0.416 55.659 56.100 -0.041 0.000 1.072 138 R CB -0.514 29.760 30.300 -0.043 0.000 0.953 138 R HN 0.308 nan 8.270 nan 0.000 0.419 139 P HA 0.432 nan 4.420 nan 0.000 0.294 139 P C -0.718 176.553 177.300 -0.048 0.000 1.389 139 P CA -0.243 62.832 63.100 -0.040 0.000 0.875 139 P CB 0.901 32.580 31.700 -0.035 0.000 1.018 140 L N 4.301 125.494 121.223 -0.050 0.000 2.612 140 L HA 0.428 4.768 4.340 0.000 0.000 0.256 140 L C -2.598 174.244 176.870 -0.046 0.000 0.949 140 L CA -2.191 52.607 54.840 -0.071 0.000 0.867 140 L CB 3.401 45.400 42.059 -0.100 0.000 1.417 140 L HN 0.134 nan 8.230 nan 0.000 0.414 141 P HA 0.165 nan 4.420 nan 0.000 0.271 141 P C -1.069 176.292 177.300 0.103 0.000 1.220 141 P CA -0.155 62.978 63.100 0.054 0.000 0.768 141 P CB 1.179 32.972 31.700 0.155 0.000 0.848 142 V N 3.731 123.731 119.914 0.144 0.000 2.448 142 V HA 0.326 4.446 4.120 0.000 0.000 0.295 142 V C 0.407 176.702 176.094 0.334 0.000 1.025 142 V CA -0.272 62.166 62.300 0.230 0.000 0.859 142 V CB 1.719 33.642 31.823 0.167 0.000 0.988 142 V HN 0.506 nan 8.190 nan 0.000 0.431 143 T N 5.503 120.243 114.554 0.310 0.000 2.758 143 T HA 0.459 4.809 4.350 0.000 0.000 0.285 143 T C -0.489 174.265 174.700 0.089 0.000 0.981 143 T CA -0.147 62.079 62.100 0.209 0.000 0.965 143 T CB 0.626 69.588 68.868 0.155 0.000 0.927 143 T HN 0.402 nan 8.240 nan 0.000 0.448 144 F N 4.563 124.368 119.950 -0.243 0.000 2.495 144 F HA 0.202 4.729 4.527 0.000 0.000 0.365 144 F C 1.101 176.746 175.800 -0.258 0.000 1.090 144 F CA -0.380 57.323 58.000 -0.495 0.000 1.235 144 F CB 0.368 38.870 39.000 -0.830 0.000 1.119 144 F HN 0.581 nan 8.300 nan 0.000 0.562 145 H N 5.120 123.737 119.070 -0.754 0.000 2.509 145 H HA 0.220 4.776 4.556 -0.000 0.000 0.360 145 H C 1.252 176.330 175.328 -0.417 0.000 1.398 145 H CA -0.301 55.464 56.048 -0.472 0.000 1.429 145 H CB 0.854 30.393 29.762 -0.371 0.000 1.611 145 H HN 0.699 nan 8.280 nan 0.000 0.606 146 R N 0.804 120.715 120.500 -0.983 0.000 2.244 146 R HA -0.213 4.127 4.340 0.000 0.000 0.252 146 R C 2.197 178.343 176.300 -0.258 0.000 1.177 146 R CA 1.201 57.002 56.100 -0.498 0.000 1.004 146 R CB -0.428 29.593 30.300 -0.465 0.000 0.873 146 R HN 0.635 nan 8.270 nan 0.000 0.469 147 A N 0.845 123.356 122.820 -0.515 0.000 2.023 147 A HA -0.278 4.042 4.320 0.000 0.000 0.223 147 A C 1.867 179.337 177.584 -0.190 0.000 1.180 147 A CA 1.643 53.207 52.037 -0.788 0.000 0.659 147 A CB -0.803 17.223 19.000 -1.625 0.000 0.817 147 A HN 0.479 nan 8.150 nan 0.000 0.466 148 F N 1.356 121.240 119.950 -0.109 0.000 2.192 148 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 148 F C 1.635 177.430 175.800 -0.007 0.000 1.079 148 F CA 2.045 60.083 58.000 0.064 0.000 1.303 148 F CB -0.194 38.858 39.000 0.086 0.000 1.024 148 F HN 0.289 nan 8.300 nan 0.000 0.494 149 D N 0.128 120.499 120.400 -0.048 0.000 2.265 149 D HA -0.175 4.465 4.640 0.000 0.000 0.208 149 D C 1.517 177.736 176.300 -0.135 0.000 0.977 149 D CA 1.214 55.153 54.000 -0.102 0.000 0.871 149 D CB -0.257 40.538 40.800 -0.008 0.000 0.925 149 D HN 0.383 nan 8.370 nan 0.000 0.485 150 M N 0.625 120.164 119.600 -0.102 0.000 2.738 150 M HA 0.107 4.587 4.480 0.000 0.000 0.295 150 M C -0.577 175.666 176.300 -0.096 0.000 1.266 150 M CA -0.098 55.169 55.300 -0.055 0.000 0.985 150 M CB 1.241 33.869 32.600 0.047 0.000 1.365 150 M HN -0.353 nan 8.290 nan 0.000 0.492 151 V N -0.018 119.774 119.914 -0.204 0.000 2.427 151 V HA 0.087 4.207 4.120 0.000 0.000 0.286 151 V C 1.289 177.300 176.094 -0.139 0.000 1.034 151 V CA -0.574 61.613 62.300 -0.188 0.000 0.893 151 V CB 1.199 32.839 31.823 -0.305 0.000 0.982 151 V HN 0.479 nan 8.190 nan 0.000 0.452 152 H N 3.261 122.224 119.070 -0.178 0.000 2.319 152 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 152 H C 0.357 175.642 175.328 -0.072 0.000 1.092 152 H CA 1.834 57.802 56.048 -0.133 0.000 1.302 152 H CB 0.551 30.204 29.762 -0.182 0.000 1.373 152 H HN 0.659 nan 8.280 nan 0.000 0.497 153 D N 0.472 120.833 120.400 -0.065 0.000 2.432 153 D HA 0.134 4.774 4.640 0.000 0.000 0.265 153 D C -1.754 174.509 176.300 -0.062 0.000 1.160 153 D CA -1.916 52.033 54.000 -0.086 0.000 0.911 153 D CB 1.404 42.252 40.800 0.080 0.000 1.052 153 D HN 0.235 nan 8.370 nan 0.000 0.508 154 P HA -0.090 nan 4.420 nan 0.000 0.219 154 P C 1.866 179.203 177.300 0.061 0.000 1.150 154 P CA 0.516 63.502 63.100 -0.189 0.000 0.814 154 P CB 0.636 32.170 31.700 -0.276 0.000 0.787 155 M N -0.001 119.619 119.600 0.035 0.000 2.065 155 M HA -0.147 4.333 4.480 0.000 0.000 0.259 155 M C 2.307 178.649 176.300 0.070 0.000 1.071 155 M CA 2.498 57.834 55.300 0.061 0.000 1.109 155 M CB -0.880 31.734 32.600 0.022 0.000 1.313 155 M HN -0.075 nan 8.290 nan 0.000 0.408 156 A N -0.305 122.546 122.820 0.051 0.000 2.066 156 A HA 0.098 4.418 4.320 0.000 0.000 0.218 156 A C 2.235 179.858 177.584 0.065 0.000 1.157 156 A CA 1.430 53.495 52.037 0.047 0.000 0.670 156 A CB -0.728 18.292 19.000 0.033 0.000 0.804 156 A HN 0.534 nan 8.150 nan 0.000 0.453 157 A N -0.037 122.845 122.820 0.104 0.000 1.930 157 A HA -0.029 4.291 4.320 0.000 0.000 0.217 157 A C 2.130 179.819 177.584 0.175 0.000 1.175 157 A CA 1.472 53.594 52.037 0.142 0.000 0.627 157 A CB -0.579 18.504 19.000 0.139 0.000 0.815 157 A HN 0.740 nan 8.150 nan 0.000 0.443 158 L N -0.191 121.169 121.223 0.228 0.000 2.046 158 L HA -0.180 4.160 4.340 0.000 0.000 0.208 158 L C 2.223 179.078 176.870 -0.025 0.000 1.077 158 L CA 2.328 57.185 54.840 0.027 0.000 0.747 158 L CB -0.412 41.650 42.059 0.005 0.000 0.896 158 L HN 0.487 nan 8.230 nan 0.000 0.432 159 E N -0.773 119.434 120.200 0.012 0.000 2.153 159 E HA -0.193 4.157 4.350 0.000 0.000 0.194 159 E C 1.937 178.535 176.600 -0.003 0.000 0.988 159 E CA 1.684 58.084 56.400 0.001 0.000 0.811 159 E CB -0.168 29.538 29.700 0.010 0.000 0.746 159 E HN 0.584 nan 8.360 nan 0.000 0.466 160 T N 1.358 115.912 114.554 -0.001 0.000 2.821 160 T HA -0.094 4.256 4.350 0.000 0.000 0.267 160 T C 1.857 176.550 174.700 -0.011 0.000 1.046 160 T CA 0.774 62.871 62.100 -0.005 0.000 1.139 160 T CB -0.098 68.767 68.868 -0.004 0.000 0.871 160 T HN 0.091 nan 8.240 nan 0.000 0.454 161 L N 0.536 121.720 121.223 -0.065 0.000 2.376 161 L HA 0.125 4.465 4.340 0.000 0.000 0.219 161 L C 2.041 178.937 176.870 0.043 0.000 1.133 161 L CA 0.627 55.431 54.840 -0.060 0.000 0.816 161 L CB -0.470 41.401 42.059 -0.314 0.000 0.933 161 L HN 0.246 nan 8.230 nan 0.000 0.449 162 L N -1.231 119.994 121.223 0.003 0.000 2.492 162 L HA -0.022 4.318 4.340 0.000 0.000 0.223 162 L C 2.002 178.883 176.870 0.018 0.000 1.132 162 L CA 0.622 55.469 54.840 0.010 0.000 0.850 162 L CB -0.594 41.460 42.059 -0.008 0.000 0.966 162 L HN 0.218 nan 8.230 nan 0.000 0.454 163 T N -0.307 114.262 114.554 0.025 0.000 3.044 163 T HA 0.088 4.438 4.350 0.000 0.000 0.255 163 T C 1.975 176.692 174.700 0.029 0.000 1.073 163 T CA 0.455 62.568 62.100 0.022 0.000 1.125 163 T CB 0.218 69.097 68.868 0.018 0.000 0.908 163 T HN 0.158 nan 8.240 nan 0.000 0.480 164 L N 0.287 121.549 121.223 0.065 0.000 2.131 164 L HA 0.226 4.566 4.340 0.000 0.000 0.206 164 L C 2.113 178.945 176.870 -0.062 0.000 1.087 164 L CA 1.107 55.980 54.840 0.056 0.000 0.767 164 L CB -0.207 41.978 42.059 0.211 0.000 0.917 164 L HN 0.537 nan 8.230 nan 0.000 0.441 165 G N -1.463 107.304 108.800 -0.056 0.000 2.227 165 G HA2 -0.196 3.764 3.960 0.000 0.000 0.168 165 G HA3 -0.196 3.764 3.960 0.000 0.000 0.168 165 G C 0.071 174.879 174.900 -0.153 0.000 1.006 165 G CA -0.742 44.285 45.100 -0.121 0.000 0.684 165 G HN 0.057 nan 8.290 nan 0.000 0.489 166 F N 1.375 121.308 119.950 -0.028 0.000 2.518 166 F HA 0.459 4.986 4.527 0.000 0.000 0.359 166 F C 1.604 177.382 175.800 -0.036 0.000 1.118 166 F CA 0.828 58.806 58.000 -0.037 0.000 1.287 166 F CB 0.821 39.762 39.000 -0.098 0.000 1.132 166 F HN 0.135 nan 8.300 nan 0.000 0.587 167 E N 0.974 121.285 120.200 0.186 0.000 2.391 167 E HA 0.187 4.537 4.350 0.000 0.000 0.206 167 E C -0.093 176.549 176.600 0.069 0.000 0.851 167 E CA 0.038 56.494 56.400 0.094 0.000 1.059 167 E CB 0.632 30.378 29.700 0.077 0.000 1.065 167 E HN 0.473 nan 8.360 nan 0.000 0.512 168 R N 0.688 121.247 120.500 0.097 0.000 2.686 168 R HA 0.592 4.932 4.340 0.000 0.000 0.283 168 R C -1.361 174.936 176.300 -0.005 0.000 0.978 168 R CA -0.650 55.467 56.100 0.029 0.000 0.897 168 R CB 2.906 33.222 30.300 0.025 0.000 1.192 168 R HN -0.168 nan 8.270 nan 0.000 0.457 169 V N 3.648 123.511 119.914 -0.085 0.000 2.577 169 V HA 0.323 4.443 4.120 0.000 0.000 0.303 169 V C -0.427 175.582 176.094 -0.142 0.000 1.042 169 V CA -0.776 61.433 62.300 -0.152 0.000 0.872 169 V CB 2.125 33.746 31.823 -0.336 0.000 0.998 169 V HN 0.591 nan 8.190 nan 0.000 0.423 170 L N 4.686 125.826 121.223 -0.138 0.000 2.290 170 L HA 0.670 5.010 4.340 0.000 0.000 0.284 170 L C -0.123 176.681 176.870 -0.111 0.000 1.078 170 L CA 0.479 55.231 54.840 -0.147 0.000 0.815 170 L CB 1.384 43.288 42.059 -0.258 0.000 1.162 170 L HN 0.783 nan 8.230 nan 0.000 0.435 171 T N 0.654 115.184 114.554 -0.041 0.000 2.894 171 T HA 0.233 4.583 4.350 0.000 0.000 0.309 171 T C 0.082 174.809 174.700 0.046 0.000 1.208 171 T CA -0.493 61.637 62.100 0.050 0.000 1.016 171 T CB 1.840 70.781 68.868 0.121 0.000 1.192 171 T HN 0.573 nan 8.240 nan 0.000 0.491 172 S N -0.320 115.414 115.700 0.056 0.000 2.749 172 S HA 0.491 4.961 4.470 0.000 0.000 0.246 172 S C 1.456 176.085 174.600 0.047 0.000 1.023 172 S CA 0.223 58.451 58.200 0.048 0.000 1.012 172 S CB 0.067 63.290 63.200 0.037 0.000 0.942 172 S HN 1.768 nan 8.310 nan 0.000 0.531 173 G N 0.711 109.553 108.800 0.069 0.000 2.143 173 G HA2 -0.319 3.641 3.960 0.000 0.000 0.248 173 G HA3 -0.319 3.641 3.960 0.000 0.000 0.248 173 G C 0.586 175.501 174.900 0.025 0.000 0.991 173 G CA -0.286 44.848 45.100 0.057 0.000 0.689 173 G HN 1.488 nan 8.290 nan 0.000 0.522 174 C N -0.876 118.434 119.300 0.017 0.000 4.497 174 C HA -0.066 4.394 4.460 0.000 0.000 0.292 174 C C 0.420 175.405 174.990 -0.007 0.000 1.366 174 C CA 0.701 59.709 59.018 -0.017 0.000 1.987 174 C CB -2.379 25.326 27.740 -0.059 0.000 1.241 174 C HN 0.877 nan 8.230 nan 0.000 0.788 175 D N -1.215 119.189 120.400 0.007 0.000 2.636 175 D HA 0.425 5.065 4.640 0.000 0.000 0.275 175 D C 1.006 177.314 176.300 0.014 0.000 1.130 175 D CA 0.341 54.346 54.000 0.007 0.000 1.031 175 D CB 1.672 42.476 40.800 0.006 0.000 1.451 175 D HN 0.069 nan 8.370 nan 0.000 0.505 176 S N 0.120 115.828 115.700 0.013 0.000 2.389 176 S HA -0.152 4.318 4.470 0.000 0.000 0.229 176 S C 0.946 175.559 174.600 0.022 0.000 1.048 176 S CA 2.229 60.439 58.200 0.017 0.000 1.117 176 S CB -0.221 62.987 63.200 0.012 0.000 1.020 176 S HN 0.529 nan 8.310 nan 0.000 0.430 177 S N -0.975 114.736 115.700 0.019 0.000 2.715 177 S HA 0.855 5.325 4.470 0.000 0.000 0.307 177 S C 0.931 175.545 174.600 0.023 0.000 1.119 177 S CA -0.289 57.925 58.200 0.023 0.000 0.937 177 S CB 1.234 64.443 63.200 0.016 0.000 1.150 177 S HN 0.570 nan 8.310 nan 0.000 0.521 178 A N 0.319 123.156 122.820 0.027 0.000 1.933 178 A HA 0.071 4.391 4.320 0.000 0.000 0.218 178 A C 1.987 179.578 177.584 0.012 0.000 1.175 178 A CA 1.100 53.153 52.037 0.026 0.000 0.628 178 A CB -1.079 17.940 19.000 0.032 0.000 0.814 178 A HN 0.814 nan 8.150 nan 0.000 0.444 179 L N -0.813 120.411 121.223 0.003 0.000 2.083 179 L HA -0.160 4.180 4.340 0.000 0.000 0.209 179 L C 2.641 179.511 176.870 0.000 0.000 1.083 179 L CA 1.561 56.399 54.840 -0.004 0.000 0.752 179 L CB -0.309 41.744 42.059 -0.010 0.000 0.899 179 L HN 0.423 nan 8.230 nan 0.000 0.433 180 E N -0.310 119.892 120.200 0.004 0.000 2.106 180 E HA -0.141 4.209 4.350 0.000 0.000 0.192 180 E C 1.778 178.381 176.600 0.006 0.000 0.984 180 E CA 1.256 57.659 56.400 0.004 0.000 0.806 180 E CB -0.037 29.667 29.700 0.006 0.000 0.750 180 E HN 0.540 nan 8.360 nan 0.000 0.458 181 G N 0.490 109.297 108.800 0.011 0.000 3.042 181 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 181 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 181 G C 1.502 176.413 174.900 0.017 0.000 1.166 181 G CA -0.323 44.786 45.100 0.015 0.000 0.767 181 G HN 0.151 nan 8.290 nan 0.000 0.546 182 L N 1.186 122.416 121.223 0.012 0.000 2.051 182 L HA -0.106 4.234 4.340 0.000 0.000 0.214 182 L C 0.448 177.325 176.870 0.012 0.000 1.076 182 L CA 1.786 56.632 54.840 0.010 0.000 0.758 182 L CB -0.439 41.620 42.059 0.001 0.000 0.890 182 L HN 0.155 nan 8.230 nan 0.000 0.433 183 P HA -0.260 nan 4.420 nan 0.000 0.215 183 P C 1.948 179.256 177.300 0.014 0.000 1.157 183 P CA 1.712 64.817 63.100 0.008 0.000 0.874 183 P CB -0.114 31.589 31.700 0.004 0.000 0.790 184 L N -0.823 120.411 121.223 0.019 0.000 2.141 184 L HA -0.093 4.247 4.340 0.000 0.000 0.209 184 L C 2.596 179.492 176.870 0.044 0.000 1.094 184 L CA 1.172 56.030 54.840 0.030 0.000 0.763 184 L CB -0.527 41.552 42.059 0.033 0.000 0.908 184 L HN -0.141 nan 8.230 nan 0.000 0.437 185 I N -0.436 120.159 120.570 0.042 0.000 2.454 185 I HA -0.332 3.838 4.170 0.000 0.000 0.254 185 I C 2.406 178.539 176.117 0.027 0.000 1.156 185 I CA 1.094 62.419 61.300 0.041 0.000 1.433 185 I CB -0.348 37.674 38.000 0.036 0.000 1.082 185 I HN 0.261 nan 8.210 nan 0.000 0.432 186 K N 0.872 121.285 120.400 0.022 0.000 1.985 186 K HA -0.153 4.167 4.320 0.000 0.000 0.210 186 K C 2.293 178.903 176.600 0.017 0.000 1.047 186 K CA 1.380 57.677 56.287 0.017 0.000 0.932 186 K CB -0.221 32.287 32.500 0.013 0.000 0.716 186 K HN 0.265 nan 8.250 nan 0.000 0.439 187 R N 0.844 121.356 120.500 0.020 0.000 2.117 187 R HA -0.120 4.220 4.340 0.000 0.000 0.243 187 R C 2.373 178.688 176.300 0.025 0.000 1.143 187 R CA 1.251 57.363 56.100 0.021 0.000 0.968 187 R CB -0.453 29.861 30.300 0.024 0.000 0.863 187 R HN 0.203 nan 8.270 nan 0.000 0.444 188 L N 0.077 121.320 121.223 0.033 0.000 2.141 188 L HA -0.143 4.197 4.340 0.000 0.000 0.209 188 L C 2.256 179.121 176.870 -0.008 0.000 1.094 188 L CA 1.068 55.922 54.840 0.024 0.000 0.763 188 L CB -0.247 41.834 42.059 0.036 0.000 0.908 188 L HN 0.195 nan 8.230 nan 0.000 0.437 189 I N -0.724 119.845 120.570 -0.001 0.000 2.480 189 I HA -0.155 4.015 4.170 0.000 0.000 0.251 189 I C 2.294 178.410 176.117 -0.003 0.000 1.124 189 I CA 0.724 62.020 61.300 -0.006 0.000 1.444 189 I CB -0.039 37.962 38.000 0.003 0.000 1.098 189 I HN 0.214 nan 8.210 nan 0.000 0.428 190 E N 0.572 120.774 120.200 0.003 0.000 2.153 190 E HA -0.258 4.092 4.350 0.000 0.000 0.194 190 E C 2.051 178.652 176.600 0.001 0.000 0.988 190 E CA 1.097 57.499 56.400 0.004 0.000 0.811 190 E CB 0.029 29.733 29.700 0.007 0.000 0.746 190 E HN 0.542 nan 8.360 nan 0.000 0.466 191 Q N -0.472 119.329 119.800 0.001 0.000 2.302 191 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 191 Q C 2.104 178.099 176.000 -0.009 0.000 0.936 191 Q CA 0.608 56.411 55.803 -0.000 0.000 0.886 191 Q CB 0.203 28.945 28.738 0.007 0.000 0.986 191 Q HN 0.187 nan 8.270 nan 0.000 0.487 192 A N 1.737 124.546 122.820 -0.018 0.000 1.877 192 A HA -0.190 4.130 4.320 0.000 0.000 0.216 192 A C 0.858 178.430 177.584 -0.020 0.000 1.186 192 A CA 1.360 53.380 52.037 -0.028 0.000 0.620 192 A CB -0.192 18.784 19.000 -0.040 0.000 0.822 192 A HN 0.343 nan 8.150 nan 0.000 0.443 193 K N -2.719 117.672 120.400 -0.015 0.000 3.069 193 K HA -0.231 4.089 4.320 0.000 0.000 0.267 193 K C 0.820 177.410 176.600 -0.016 0.000 1.082 193 K CA 0.458 56.738 56.287 -0.012 0.000 0.782 193 K CB -2.285 30.210 32.500 -0.009 0.000 1.230 193 K HN 1.682 nan 8.250 nan 0.000 0.488 194 G N -0.189 108.597 108.800 -0.022 0.000 2.205 194 G HA2 -0.403 3.557 3.960 0.000 0.000 0.261 194 G HA3 -0.403 3.557 3.960 0.000 0.000 0.261 194 G C 0.884 175.769 174.900 -0.025 0.000 0.980 194 G CA 0.700 45.783 45.100 -0.027 0.000 0.632 194 G HN 0.441 nan 8.290 nan 0.000 0.533 195 R N -0.512 119.975 120.500 -0.021 0.000 2.096 195 R HA 0.303 4.643 4.340 0.000 0.000 0.235 195 R C 1.406 177.696 176.300 -0.018 0.000 1.127 195 R CA 1.373 57.462 56.100 -0.017 0.000 0.968 195 R CB 0.214 30.505 30.300 -0.015 0.000 0.861 195 R HN 0.537 nan 8.270 nan 0.000 0.440 196 I N 0.199 120.752 120.570 -0.029 0.000 2.689 196 I HA 0.202 4.372 4.170 0.000 0.000 0.299 196 I C -1.025 175.065 176.117 -0.045 0.000 1.059 196 I CA -1.067 60.213 61.300 -0.034 0.000 1.055 196 I CB 2.312 40.279 38.000 -0.056 0.000 1.243 196 I HN -0.263 nan 8.210 nan 0.000 0.425 197 V N 7.274 127.164 119.914 -0.040 0.000 2.408 197 V HA 0.196 4.316 4.120 0.000 0.000 0.267 197 V C -0.086 175.970 176.094 -0.062 0.000 1.047 197 V CA -0.472 61.800 62.300 -0.046 0.000 0.937 197 V CB 1.082 32.881 31.823 -0.040 0.000 0.999 197 V HN 0.375 nan 8.190 nan 0.000 0.472 198 V N 7.453 127.331 119.914 -0.061 0.000 2.368 198 V HA 0.345 4.465 4.120 0.000 0.000 0.266 198 V C 0.310 176.390 176.094 -0.024 0.000 1.045 198 V CA -0.190 62.067 62.300 -0.071 0.000 0.899 198 V CB 1.003 32.783 31.823 -0.071 0.000 1.006 198 V HN 0.801 nan 8.190 nan 0.000 0.470 199 M N 8.668 128.254 119.600 -0.024 0.000 2.209 199 M HA 0.411 4.891 4.480 0.000 0.000 0.355 199 M C -2.480 173.852 176.300 0.054 0.000 1.171 199 M CA -1.728 53.593 55.300 0.035 0.000 1.069 199 M CB 1.618 34.231 32.600 0.021 0.000 1.622 199 M HN 0.306 nan 8.290 nan 0.000 0.459 200 P HA 0.194 nan 4.420 nan 0.000 0.278 200 P C -0.258 177.133 177.300 0.151 0.000 1.238 200 P CA 0.006 63.167 63.100 0.102 0.000 0.794 200 P CB 1.498 33.251 31.700 0.088 0.000 0.955 201 G N 1.646 110.521 108.800 0.125 0.000 2.682 201 G HA2 0.231 4.191 3.960 0.000 0.000 0.200 201 G HA3 0.231 4.191 3.960 0.000 0.000 0.200 201 G C 0.610 175.618 174.900 0.180 0.000 1.179 201 G CA 0.096 45.313 45.100 0.195 0.000 0.718 201 G HN 0.675 nan 8.290 nan 0.000 0.685 202 G N 0.551 109.414 108.800 0.105 0.000 2.298 202 G HA2 0.485 4.445 3.960 0.000 0.000 0.263 202 G HA3 0.485 4.445 3.960 0.000 0.000 0.263 202 G C 1.119 176.056 174.900 0.063 0.000 1.229 202 G CA 0.745 45.895 45.100 0.084 0.000 0.976 202 G HN 1.491 nan 8.290 nan 0.000 0.459 203 G N 2.076 110.913 108.800 0.062 0.000 2.386 203 G HA2 -0.257 3.703 3.960 0.000 0.000 0.295 203 G HA3 -0.257 3.703 3.960 0.000 0.000 0.295 203 G C 0.269 175.180 174.900 0.020 0.000 0.979 203 G CA 0.260 45.381 45.100 0.036 0.000 1.193 203 G HN 0.840 nan 8.290 nan 0.000 0.508 204 I N 0.763 121.344 120.570 0.018 0.000 2.365 204 I HA 0.487 4.657 4.170 0.000 0.000 0.291 204 I C 0.688 176.798 176.117 -0.012 0.000 1.004 204 I CA -0.274 61.022 61.300 -0.006 0.000 1.311 204 I CB 1.507 39.505 38.000 -0.003 0.000 1.401 204 I HN 0.193 nan 8.210 nan 0.000 0.491 205 T N 2.603 117.140 114.554 -0.027 0.000 2.865 205 T HA 0.180 4.530 4.350 0.000 0.000 0.294 205 T C 0.569 175.246 174.700 -0.039 0.000 1.119 205 T CA -0.679 61.408 62.100 -0.022 0.000 1.007 205 T CB 1.751 70.612 68.868 -0.012 0.000 1.225 205 T HN 0.521 nan 8.240 nan 0.000 0.515 206 D N 0.810 121.194 120.400 -0.027 0.000 2.149 206 D HA -0.190 4.450 4.640 0.000 0.000 0.194 206 D C 1.821 178.097 176.300 -0.039 0.000 1.001 206 D CA 1.266 55.247 54.000 -0.032 0.000 0.849 206 D CB -0.020 40.770 40.800 -0.016 0.000 0.939 206 D HN 0.427 nan 8.370 nan 0.000 0.449 207 R N 0.197 120.678 120.500 -0.031 0.000 2.159 207 R HA -0.037 4.303 4.340 0.000 0.000 0.237 207 R C 0.818 177.094 176.300 -0.039 0.000 1.131 207 R CA 0.844 56.926 56.100 -0.029 0.000 0.982 207 R CB -0.031 30.256 30.300 -0.021 0.000 0.868 207 R HN 0.195 nan 8.270 nan 0.000 0.453 208 N N -0.531 118.139 118.700 -0.051 0.000 2.301 208 N HA 0.093 4.833 4.740 0.000 0.000 0.247 208 N C 0.810 176.263 175.510 -0.096 0.000 1.347 208 N CA -0.029 52.985 53.050 -0.061 0.000 0.844 208 N CB 0.820 39.280 38.487 -0.044 0.000 1.332 208 N HN 0.085 nan 8.380 nan 0.000 0.494 209 L N 0.761 121.906 121.223 -0.130 0.000 2.043 209 L HA -0.268 4.072 4.340 0.000 0.000 0.212 209 L C 2.041 178.790 176.870 -0.201 0.000 1.075 209 L CA 1.785 56.489 54.840 -0.226 0.000 0.752 209 L CB 0.058 41.959 42.059 -0.263 0.000 0.891 209 L HN 0.128 nan 8.230 nan 0.000 0.432 210 Q N -0.258 119.462 119.800 -0.134 0.000 1.975 210 Q HA -0.231 4.109 4.340 0.000 0.000 0.205 210 Q C 2.132 178.082 176.000 -0.083 0.000 0.990 210 Q CA 1.856 57.598 55.803 -0.102 0.000 0.845 210 Q CB -0.358 28.336 28.738 -0.073 0.000 0.913 210 Q HN 0.357 nan 8.270 nan 0.000 0.420 211 R N 0.123 120.583 120.500 -0.066 0.000 2.127 211 R HA -0.107 4.233 4.340 0.000 0.000 0.238 211 R C 2.194 178.467 176.300 -0.046 0.000 1.134 211 R CA 1.359 57.430 56.100 -0.047 0.000 0.975 211 R CB -0.591 29.687 30.300 -0.038 0.000 0.865 211 R HN 0.285 nan 8.270 nan 0.000 0.447 212 I N 0.515 121.045 120.570 -0.067 0.000 2.133 212 I HA -0.274 3.896 4.170 0.000 0.000 0.238 212 I C 2.147 178.234 176.117 -0.050 0.000 1.074 212 I CA 1.367 62.631 61.300 -0.060 0.000 1.342 212 I CB -0.357 37.590 38.000 -0.089 0.000 1.053 212 I HN 0.068 nan 8.210 nan 0.000 0.404 213 L N 0.305 121.480 121.223 -0.080 0.000 2.017 213 L HA -0.217 4.123 4.340 0.000 0.000 0.208 213 L C 2.489 179.354 176.870 -0.007 0.000 1.073 213 L CA 1.647 56.465 54.840 -0.036 0.000 0.745 213 L CB -0.744 41.278 42.059 -0.063 0.000 0.894 213 L HN 0.251 nan 8.230 nan 0.000 0.432 214 E N 0.013 120.197 120.200 -0.026 0.000 2.150 214 E HA -0.127 4.223 4.350 0.000 0.000 0.193 214 E C 2.197 178.793 176.600 -0.006 0.000 0.985 214 E CA 0.861 57.252 56.400 -0.015 0.000 0.814 214 E CB -0.192 29.493 29.700 -0.026 0.000 0.752 214 E HN 0.559 nan 8.360 nan 0.000 0.466 215 G N 0.848 109.641 108.800 -0.011 0.000 2.425 215 G HA2 -0.255 3.705 3.960 0.000 0.000 0.213 215 G HA3 -0.255 3.705 3.960 0.000 0.000 0.213 215 G C 1.740 176.642 174.900 0.004 0.000 1.201 215 G CA 1.013 46.110 45.100 -0.005 0.000 0.799 215 G HN 0.383 nan 8.290 nan 0.000 0.534 216 S N -0.594 115.111 115.700 0.008 0.000 2.421 216 S HA 0.359 4.829 4.470 0.000 0.000 0.224 216 S C 1.670 176.286 174.600 0.025 0.000 1.035 216 S CA 1.182 59.392 58.200 0.016 0.000 0.953 216 S CB -0.149 63.062 63.200 0.018 0.000 0.810 216 S HN 1.711 nan 8.310 nan 0.000 0.497 217 G N 1.249 110.071 108.800 0.036 0.000 2.414 217 G HA2 0.145 4.105 3.960 0.000 0.000 0.256 217 G HA3 0.145 4.105 3.960 0.000 0.000 0.256 217 G C -0.041 174.900 174.900 0.069 0.000 1.128 217 G CA -0.244 44.892 45.100 0.059 0.000 0.944 217 G HN 1.198 nan 8.290 nan 0.000 0.500 218 A N 0.191 123.061 122.820 0.084 0.000 2.354 218 A HA 0.743 5.063 4.320 0.000 0.000 0.281 218 A C 1.450 179.120 177.584 0.144 0.000 1.174 218 A CA 0.892 52.988 52.037 0.099 0.000 0.828 218 A CB 0.432 19.500 19.000 0.113 0.000 1.099 218 A HN 0.894 nan 8.150 nan 0.000 0.516 219 T N 1.630 116.220 114.554 0.060 0.000 2.942 219 T HA 0.053 4.403 4.350 0.000 0.000 0.265 219 T C 0.521 175.243 174.700 0.036 0.000 1.062 219 T CA 1.234 63.313 62.100 -0.034 0.000 1.139 219 T CB -0.044 68.733 68.868 -0.152 0.000 0.883 219 T HN 0.765 nan 8.240 nan 0.000 0.468 220 E N 0.368 120.612 120.200 0.073 0.000 2.340 220 E HA 0.584 4.934 4.350 0.000 0.000 0.273 220 E C -1.565 175.131 176.600 0.160 0.000 0.891 220 E CA -0.975 55.453 56.400 0.048 0.000 0.757 220 E CB 2.517 32.182 29.700 -0.057 0.000 1.231 220 E HN 0.350 nan 8.360 nan 0.000 0.439 221 F N -0.835 119.122 119.950 0.012 0.000 2.619 221 F HA 0.478 5.005 4.527 -0.000 0.000 0.308 221 F C -1.067 174.762 175.800 0.049 0.000 1.097 221 F CA -0.983 57.034 58.000 0.028 0.000 0.953 221 F CB 1.455 40.470 39.000 0.025 0.000 1.287 221 F HN 0.385 nan 8.300 nan 0.000 0.446 222 H N 2.237 121.389 119.070 0.137 0.000 2.499 222 H HA 0.778 5.334 4.556 0.000 0.000 0.340 222 H C -0.860 174.569 175.328 0.170 0.000 1.148 222 H CA -0.073 56.006 56.048 0.053 0.000 1.215 222 H CB 1.957 31.725 29.762 0.010 0.000 1.529 222 H HN 1.220 nan 8.280 nan 0.000 0.510 223 C N 1.746 120.648 119.300 -0.663 0.000 3.254 223 C HA 0.772 5.232 4.460 0.000 0.000 0.374 223 C C -1.392 173.321 174.990 -0.463 0.000 1.710 223 C CA -0.276 58.499 59.018 -0.404 0.000 1.149 223 C CB 1.148 28.883 27.740 -0.007 0.000 2.019 223 C HN 0.921 nan 8.230 nan 0.000 0.427 224 S N -0.285 115.311 115.700 -0.174 0.000 2.561 224 S HA 0.649 5.119 4.470 0.000 0.000 0.292 224 S C -0.887 173.696 174.600 -0.028 0.000 1.107 224 S CA 0.410 58.557 58.200 -0.088 0.000 0.969 224 S CB 0.461 63.633 63.200 -0.047 0.000 1.150 224 S HN 2.379 nan 8.310 nan 0.000 0.451 225 A N 3.615 126.427 122.820 -0.012 0.000 3.000 225 A HA 0.606 4.926 4.320 0.000 0.000 0.315 225 A C 0.364 177.953 177.584 0.007 0.000 1.434 225 A CA -0.684 51.355 52.037 0.002 0.000 1.108 225 A CB -0.006 18.998 19.000 0.008 0.000 1.171 225 A HN 0.725 nan 8.150 nan 0.000 0.524 226 R N 0.765 121.271 120.500 0.010 0.000 2.536 226 R HA 0.674 5.014 4.340 0.000 0.000 0.279 226 R C -0.174 176.134 176.300 0.014 0.000 1.001 226 R CA -0.093 56.016 56.100 0.015 0.000 1.027 226 R CB 1.557 31.869 30.300 0.019 0.000 1.096 226 R HN 0.659 nan 8.270 nan 0.000 0.502 227 S N -0.246 115.463 115.700 0.015 0.000 2.572 227 S HA 0.237 4.707 4.470 0.000 0.000 0.274 227 S C -0.719 173.891 174.600 0.018 0.000 1.150 227 S CA -0.959 57.250 58.200 0.015 0.000 0.944 227 S CB 1.906 65.114 63.200 0.013 0.000 1.071 227 S HN 0.438 nan 8.310 nan 0.000 0.479 228 T N 4.838 119.403 114.554 0.019 0.000 2.738 228 T HA 0.334 4.684 4.350 0.000 0.000 0.293 228 T C 0.251 174.965 174.700 0.023 0.000 0.913 228 T CA -0.287 61.826 62.100 0.023 0.000 1.103 228 T CB -0.165 68.717 68.868 0.024 0.000 0.880 228 T HN 0.535 nan 8.240 nan 0.000 0.526 229 R N 2.368 122.884 120.500 0.026 0.000 2.674 229 R HA 0.381 4.721 4.340 0.000 0.000 0.266 229 R C -0.205 176.119 176.300 0.039 0.000 1.016 229 R CA -1.044 55.073 56.100 0.028 0.000 1.062 229 R CB 1.030 31.345 30.300 0.025 0.000 1.142 229 R HN 0.563 nan 8.270 nan 0.000 0.517 230 D N 0.591 121.015 120.400 0.040 0.000 2.371 230 D HA 0.012 4.652 4.640 0.000 0.000 0.242 230 D C 0.402 176.747 176.300 0.075 0.000 1.218 230 D CA 0.244 54.279 54.000 0.058 0.000 0.945 230 D CB 0.979 41.803 40.800 0.041 0.000 1.137 230 D HN 0.414 nan 8.370 nan 0.000 0.464 231 S N -1.269 114.503 115.700 0.121 0.000 2.669 231 S HA 0.401 4.871 4.470 0.000 0.000 0.270 231 S C 1.069 175.728 174.600 0.099 0.000 1.225 231 S CA -0.168 58.103 58.200 0.118 0.000 0.991 231 S CB 1.500 64.811 63.200 0.185 0.000 0.987 231 S HN 0.439 nan 8.310 nan 0.000 0.552 232 G N 0.696 109.544 108.800 0.079 0.000 3.042 232 G HA2 0.182 4.142 3.960 0.000 0.000 0.212 232 G HA3 0.182 4.142 3.960 0.000 0.000 0.212 232 G C 0.499 175.447 174.900 0.079 0.000 1.166 232 G CA -0.364 44.775 45.100 0.065 0.000 0.767 232 G HN 0.628 nan 8.290 nan 0.000 0.546 233 M N 0.682 120.352 119.600 0.117 0.000 2.219 233 M HA 0.185 4.665 4.480 0.000 0.000 0.353 233 M C 1.035 177.407 176.300 0.120 0.000 1.304 233 M CA 0.303 55.686 55.300 0.139 0.000 1.115 233 M CB 1.486 34.207 32.600 0.202 0.000 1.664 233 M HN 0.041 nan 8.290 nan 0.000 0.459 234 K N 2.385 122.857 120.400 0.119 0.000 2.044 234 K HA 0.041 4.361 4.320 0.000 0.000 0.204 234 K C 0.324 176.998 176.600 0.124 0.000 1.045 234 K CA 0.881 57.228 56.287 0.101 0.000 0.951 234 K CB 0.216 32.775 32.500 0.099 0.000 0.738 234 K HN 0.469 nan 8.250 nan 0.000 0.443 235 F N 2.880 122.856 119.950 0.043 0.000 2.421 235 F HA 0.187 4.714 4.527 -0.000 0.000 0.358 235 F C -0.262 175.586 175.800 0.079 0.000 1.115 235 F CA -0.493 57.532 58.000 0.043 0.000 1.160 235 F CB 0.494 39.516 39.000 0.037 0.000 1.123 235 F HN -0.174 nan 8.300 nan 0.000 0.508 236 R N 4.701 124.867 120.500 -0.557 0.000 2.778 236 R HA 0.298 4.638 4.340 0.000 0.000 0.277 236 R C 0.018 175.990 176.300 -0.547 0.000 0.977 236 R CA -0.928 54.977 56.100 -0.325 0.000 0.950 236 R CB 1.715 31.803 30.300 -0.353 0.000 1.165 236 R HN 0.631 nan 8.270 nan 0.000 0.474 237 N N -0.025 118.597 118.700 -0.130 0.000 2.804 237 N HA -0.115 4.625 4.740 0.000 0.000 0.250 237 N C 0.537 176.051 175.510 0.006 0.000 1.024 237 N CA 1.329 54.332 53.050 -0.078 0.000 0.995 237 N CB 0.391 38.931 38.487 0.089 0.000 1.690 237 N HN 0.634 nan 8.380 nan 0.000 0.515 238 S N -0.171 115.612 115.700 0.138 0.000 2.879 238 S HA -0.282 4.188 4.470 0.000 0.000 0.280 238 S C 1.299 175.942 174.600 0.072 0.000 1.317 238 S CA 2.027 60.324 58.200 0.162 0.000 1.310 238 S CB -2.671 60.605 63.200 0.127 0.000 1.616 238 S HN 0.557 nan 8.310 nan 0.000 0.717 239 S N 0.348 116.073 115.700 0.040 0.000 2.515 239 S HA 0.143 4.613 4.470 0.000 0.000 0.231 239 S C 1.552 176.174 174.600 0.037 0.000 0.987 239 S CA 0.689 58.906 58.200 0.028 0.000 0.936 239 S CB -0.355 62.857 63.200 0.019 0.000 0.766 239 S HN 0.779 nan 8.310 nan 0.000 0.528 240 V N 1.795 121.739 119.914 0.050 0.000 2.284 240 V HA 0.355 4.475 4.120 0.000 0.000 0.236 240 V C 1.715 177.832 176.094 0.037 0.000 1.044 240 V CA 0.514 62.840 62.300 0.043 0.000 1.019 240 V CB -1.969 29.882 31.823 0.047 0.000 0.657 240 V HN 0.966 nan 8.190 nan 0.000 0.465 252 S N 2.487 118.270 115.700 0.138 0.000 2.585 252 S HA 0.607 5.077 4.470 0.000 0.000 0.273 252 S C -0.615 174.012 174.600 0.046 0.000 1.339 252 S CA -0.197 58.050 58.200 0.079 0.000 1.028 252 S CB 1.862 65.099 63.200 0.062 0.000 0.906 252 S HN 0.294 nan 8.310 nan 0.000 0.528 253 L N 0.835 122.081 121.223 0.038 0.000 2.424 253 L HA 0.548 4.888 4.340 0.000 0.000 0.258 253 L C -0.005 176.879 176.870 0.024 0.000 0.995 253 L CA -0.494 54.362 54.840 0.027 0.000 0.821 253 L CB 2.203 44.279 42.059 0.028 0.000 1.383 253 L HN 0.847 nan 8.230 nan 0.000 0.410 254 K N 1.368 121.780 120.400 0.021 0.000 2.619 254 K HA 0.269 4.589 4.320 0.000 0.000 0.201 254 K C -0.751 175.861 176.600 0.021 0.000 1.090 254 K CA -0.281 56.019 56.287 0.022 0.000 1.063 254 K CB 1.469 33.983 32.500 0.023 0.000 0.810 254 K HN 0.206 nan 8.250 nan 0.000 0.506 255 V N 3.234 123.160 119.914 0.019 0.000 2.673 255 V HA -0.056 4.064 4.120 0.000 0.000 0.303 255 V C 0.772 176.877 176.094 0.017 0.000 1.046 255 V CA 0.335 62.646 62.300 0.018 0.000 1.126 255 V CB 0.788 32.621 31.823 0.017 0.000 0.934 255 V HN 0.442 nan 8.190 nan 0.000 0.487 256 T N 2.218 116.782 114.554 0.017 0.000 2.834 256 T HA 0.092 4.442 4.350 0.000 0.000 0.298 256 T C -0.083 174.625 174.700 0.013 0.000 0.966 256 T CA -0.708 61.401 62.100 0.014 0.000 1.141 256 T CB 0.540 69.415 68.868 0.012 0.000 0.905 256 T HN 0.700 nan 8.240 nan 0.000 0.535 257 D N 2.499 122.906 120.400 0.012 0.000 2.390 257 D HA 0.037 4.677 4.640 0.000 0.000 0.249 257 D C 1.389 177.696 176.300 0.012 0.000 1.144 257 D CA -0.338 53.669 54.000 0.012 0.000 0.880 257 D CB 1.361 42.168 40.800 0.011 0.000 1.182 257 D HN 0.366 nan 8.370 nan 0.000 0.451 258 V N 3.895 123.815 119.914 0.011 0.000 2.287 258 V HA -0.292 3.828 4.120 0.000 0.000 0.248 258 V C 2.444 178.545 176.094 0.011 0.000 1.053 258 V CA 2.228 64.534 62.300 0.011 0.000 1.027 258 V CB -0.920 30.909 31.823 0.011 0.000 0.646 258 V HN 0.651 nan 8.190 nan 0.000 0.447 259 T N -0.258 114.303 114.554 0.010 0.000 2.674 259 T HA -0.216 4.134 4.350 0.000 0.000 0.265 259 T C 1.903 176.610 174.700 0.011 0.000 1.039 259 T CA 1.559 63.665 62.100 0.010 0.000 1.150 259 T CB -0.317 68.556 68.868 0.008 0.000 0.864 259 T HN 0.438 nan 8.240 nan 0.000 0.427 260 K N 0.655 121.062 120.400 0.011 0.000 2.113 260 K HA -0.108 4.212 4.320 0.000 0.000 0.208 260 K C 2.341 178.951 176.600 0.017 0.000 1.047 260 K CA 1.232 57.526 56.287 0.012 0.000 0.928 260 K CB -0.576 31.931 32.500 0.011 0.000 0.716 260 K HN 0.210 nan 8.250 nan 0.000 0.446 261 V N 1.008 120.933 119.914 0.017 0.000 2.358 261 V HA -0.219 3.901 4.120 0.000 0.000 0.246 261 V C 2.208 178.318 176.094 0.028 0.000 1.047 261 V CA 1.541 63.855 62.300 0.022 0.000 1.035 261 V CB -0.534 31.297 31.823 0.015 0.000 0.658 261 V HN 0.276 nan 8.190 nan 0.000 0.452 262 R N 0.351 120.864 120.500 0.021 0.000 2.096 262 R HA -0.174 4.166 4.340 0.000 0.000 0.240 262 R C 2.409 178.724 176.300 0.024 0.000 1.139 262 R CA 2.107 58.220 56.100 0.021 0.000 0.952 262 R CB -0.926 29.383 30.300 0.015 0.000 0.854 262 R HN 0.580 nan 8.270 nan 0.000 0.436 263 T N 1.492 116.058 114.554 0.020 0.000 2.778 263 T HA -0.137 4.213 4.350 0.000 0.000 0.269 263 T C 1.836 176.550 174.700 0.023 0.000 1.050 263 T CA 1.133 63.243 62.100 0.016 0.000 1.137 263 T CB -0.166 68.708 68.868 0.009 0.000 0.860 263 T HN 0.151 nan 8.240 nan 0.000 0.468 264 L N 1.201 122.450 121.223 0.043 0.000 2.156 264 L HA -0.020 4.320 4.340 0.000 0.000 0.208 264 L C 2.416 179.351 176.870 0.108 0.000 1.095 264 L CA 0.767 55.652 54.840 0.075 0.000 0.770 264 L CB -0.542 41.592 42.059 0.125 0.000 0.914 264 L HN 0.224 nan 8.230 nan 0.000 0.439 265 N N 0.683 119.437 118.700 0.090 0.000 2.270 265 N HA -0.089 4.651 4.740 0.000 0.000 0.181 265 N C 1.852 177.391 175.510 0.048 0.000 1.016 265 N CA 1.268 54.369 53.050 0.085 0.000 0.870 265 N CB -0.404 38.118 38.487 0.059 0.000 0.979 265 N HN 0.264 nan 8.380 nan 0.000 0.431 266 A N 0.592 123.430 122.820 0.029 0.000 2.178 266 A HA 0.020 4.340 4.320 0.000 0.000 0.218 266 A C 1.974 179.557 177.584 -0.002 0.000 1.157 266 A CA 0.782 52.825 52.037 0.010 0.000 0.689 266 A CB -0.521 18.483 19.000 0.006 0.000 0.787 266 A HN 0.274 nan 8.150 nan 0.000 0.465 267 I N -1.855 118.716 120.570 0.002 0.000 4.032 267 I HA 0.171 4.341 4.170 0.000 0.000 0.313 267 I C 1.100 177.199 176.117 -0.029 0.000 1.272 267 I CA 0.264 61.550 61.300 -0.025 0.000 1.307 267 I CB 0.356 38.331 38.000 -0.041 0.000 1.155 267 I HN 0.197 nan 8.210 nan 0.000 0.431 268 A N 1.573 124.410 122.820 0.027 0.000 2.279 268 A HA 0.394 4.714 4.320 0.000 0.000 0.306 268 A C 0.755 178.354 177.584 0.026 0.000 1.300 268 A CA 0.023 52.104 52.037 0.073 0.000 0.925 268 A CB 0.114 19.289 19.000 0.291 0.000 1.152 268 A HN 0.362 nan 8.150 nan 0.000 0.544 269 K N 0.755 121.102 120.400 -0.089 0.000 3.470 269 K HA -0.117 4.203 4.320 0.000 0.000 0.305 269 K C -0.428 176.094 176.600 -0.130 0.000 1.363 269 K CA 0.966 57.142 56.287 -0.185 0.000 0.927 269 K CB -1.232 31.211 32.500 -0.095 0.000 1.355 269 K HN 0.887 nan 8.250 nan 0.000 0.466 270 N N 0.896 119.540 118.700 -0.094 0.000 2.443 270 N HA 0.293 5.033 4.740 0.000 0.000 0.269 270 N C -0.004 175.459 175.510 -0.077 0.000 0.985 270 N CA -0.323 52.684 53.050 -0.071 0.000 0.921 270 N CB 0.775 39.238 38.487 -0.041 0.000 1.195 270 N HN 0.115 nan 8.380 nan 0.000 0.492 271 I N 1.333 121.857 120.570 -0.078 0.000 6.945 271 I HA -0.328 3.842 4.170 0.000 0.000 0.126 271 I C -0.484 175.581 176.117 -0.086 0.000 1.748 271 I CA 0.562 61.820 61.300 -0.071 0.000 2.254 271 I CB -1.481 36.490 38.000 -0.049 0.000 3.408 271 I HN 0.511 nan 8.210 nan 0.000 0.230 272 L N 0.000 121.148 121.223 -0.126 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.757 54.840 -0.139 0.000 0.813 272 L CB 0.000 41.934 42.059 -0.208 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502