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 2wqu_1_A DATA FIRST_RESID 36 DATA SEQUENCE ETITVPTPIK QIFSDDAFAE TIKDNLKKKS VTDAVTQNEL NSIDQIIANN DATA SEQUENCE SDIKSVQGIQ YLPNVTKLFL NGNKLTDIKP LANLKNLGWL FLDENKVKDL DATA SEQUENCE SSLKDLKKLK SLSLEHNGIS DINGLVHLPQ LESLYLGNNK ITDITVLSRL DATA SEQUENCE TKLDTLSLED NQISDIVPLA GLTKLQNLYL SKNHISDLRA LAGLKNLDVL DATA SEQUENCE ELFSQECLNK PINHQSNLVV PNTVKNTDGS LVTPEIISDD GDYEKPNVKW DATA SEQUENCE HLPEFTNEVS FIFYQPVTIG KAKARFHGRV TQPLK 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.714 176.600 0.190 0.000 1.382 36 E CA 0.000 56.438 56.400 0.063 0.000 0.976 36 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 37 T N 2.046 116.775 114.554 0.291 0.000 2.982 37 T HA 0.393 4.753 4.350 0.016 0.000 0.321 37 T C -0.479 174.272 174.700 0.085 0.000 1.229 37 T CA -0.791 61.447 62.100 0.230 0.000 1.044 37 T CB 0.889 69.814 68.868 0.094 0.000 1.184 37 T HN 0.497 nan 8.240 nan 0.000 0.477 38 I N 0.679 121.124 120.570 -0.209 0.000 2.754 38 I HA 0.307 4.486 4.170 0.016 0.000 0.285 38 I C 1.361 177.377 176.117 -0.168 0.000 1.166 38 I CA -0.064 60.992 61.300 -0.407 0.000 1.417 38 I CB 0.827 38.515 38.000 -0.520 0.000 1.382 38 I HN 0.571 nan 8.210 nan 0.000 0.588 39 T N 4.184 118.652 114.554 -0.143 0.000 3.014 39 T HA 0.139 4.498 4.350 0.016 0.000 0.263 39 T C 0.463 175.123 174.700 -0.067 0.000 1.078 39 T CA 0.975 63.031 62.100 -0.074 0.000 1.135 39 T CB -0.103 68.733 68.868 -0.053 0.000 0.895 39 T HN 0.620 nan 8.240 nan 0.000 0.480 40 V N -2.048 117.814 119.914 -0.088 0.000 3.206 40 V HA 0.633 4.763 4.120 0.016 0.000 0.305 40 V C -3.094 172.951 176.094 -0.082 0.000 1.257 40 V CA -2.930 59.329 62.300 -0.068 0.000 1.057 40 V CB 0.939 32.730 31.823 -0.053 0.000 1.075 40 V HN -0.213 nan 8.190 nan 0.000 0.443 41 P HA 0.334 nan 4.420 nan 0.000 0.262 41 P C -0.454 176.809 177.300 -0.061 0.000 1.199 41 P CA 0.778 63.845 63.100 -0.055 0.000 0.763 41 P CB 0.171 31.850 31.700 -0.034 0.000 0.790 42 T N 5.124 119.634 114.554 -0.074 0.000 2.893 42 T HA 0.450 4.810 4.350 0.016 0.000 0.293 42 T C -2.657 172.014 174.700 -0.048 0.000 1.027 42 T CA -1.899 60.156 62.100 -0.076 0.000 0.988 42 T CB 1.415 70.206 68.868 -0.128 0.000 1.043 42 T HN 0.071 nan 8.240 nan 0.000 0.461 43 P HA 0.206 nan 4.420 nan 0.000 0.266 43 P C 0.811 178.120 177.300 0.015 0.000 1.195 43 P CA -0.037 63.061 63.100 -0.004 0.000 0.768 43 P CB 0.409 32.108 31.700 -0.001 0.000 0.838 44 I N 2.363 122.970 120.570 0.062 0.000 2.163 44 I HA -0.314 3.866 4.170 0.016 0.000 0.243 44 I C 2.400 178.621 176.117 0.172 0.000 1.085 44 I CA 1.616 63.015 61.300 0.164 0.000 1.347 44 I CB -0.446 37.643 38.000 0.148 0.000 1.044 44 I HN 0.507 nan 8.210 nan 0.000 0.408 45 K N 0.885 121.345 120.400 0.099 0.000 2.107 45 K HA -0.297 4.032 4.320 0.016 0.000 0.211 45 K C 2.011 178.651 176.600 0.066 0.000 1.049 45 K CA 2.011 58.349 56.287 0.084 0.000 0.927 45 K CB -0.084 32.445 32.500 0.048 0.000 0.714 45 K HN 0.461 nan 8.250 nan 0.000 0.452 46 Q N -0.454 119.359 119.800 0.021 0.000 2.398 46 Q HA 0.068 4.417 4.340 0.016 0.000 0.204 46 Q C 1.966 177.924 176.000 -0.069 0.000 0.932 46 Q CA 0.466 56.260 55.803 -0.015 0.000 0.916 46 Q CB 0.292 29.012 28.738 -0.030 0.000 1.024 46 Q HN 0.383 nan 8.270 nan 0.000 0.504 47 I N -0.626 119.853 120.570 -0.151 0.000 2.296 47 I HA -0.079 4.100 4.170 0.016 0.000 0.242 47 I C 0.064 175.915 176.117 -0.443 0.000 1.087 47 I CA 0.611 61.671 61.300 -0.400 0.000 1.393 47 I CB 0.295 37.857 38.000 -0.730 0.000 1.093 47 I HN 0.001 nan 8.210 nan 0.000 0.421 48 F N 1.422 121.430 119.950 0.097 0.000 2.303 48 F HA 0.181 4.718 4.527 0.016 0.000 0.368 48 F C 1.613 177.490 175.800 0.129 0.000 1.105 48 F CA -0.686 57.406 58.000 0.153 0.000 1.153 48 F CB 0.603 39.658 39.000 0.092 0.000 1.362 48 F HN -0.071 nan 8.300 nan 0.000 0.511 49 S N -0.610 115.231 115.700 0.236 0.000 2.447 49 S HA -0.151 4.328 4.470 0.016 0.000 0.233 49 S C 0.435 175.130 174.600 0.159 0.000 1.006 49 S CA 0.296 58.588 58.200 0.153 0.000 0.957 49 S CB -0.387 62.875 63.200 0.103 0.000 0.773 49 S HN 0.582 nan 8.310 nan 0.000 0.507 50 D N 1.522 122.051 120.400 0.215 0.000 2.348 50 D HA 0.207 4.856 4.640 0.016 0.000 0.253 50 D C 0.449 176.856 176.300 0.178 0.000 1.161 50 D CA -0.223 53.885 54.000 0.179 0.000 0.876 50 D CB 0.779 41.693 40.800 0.190 0.000 1.160 50 D HN -0.112 nan 8.370 nan 0.000 0.459 51 D N 2.999 123.469 120.400 0.117 0.000 2.133 51 D HA -0.195 4.455 4.640 0.016 0.000 0.195 51 D C 1.772 178.124 176.300 0.086 0.000 0.997 51 D CA 1.444 55.498 54.000 0.089 0.000 0.840 51 D CB -0.178 40.659 40.800 0.061 0.000 0.947 51 D HN 0.528 nan 8.370 nan 0.000 0.452 52 A N 0.123 123.004 122.820 0.101 0.000 1.873 52 A HA -0.143 4.186 4.320 0.016 0.000 0.215 52 A C 2.080 179.743 177.584 0.132 0.000 1.186 52 A CA 0.859 52.953 52.037 0.095 0.000 0.616 52 A CB -0.880 18.174 19.000 0.090 0.000 0.823 52 A HN 0.225 nan 8.150 nan 0.000 0.442 53 F N 1.001 120.949 119.950 -0.002 0.000 2.186 53 F HA 0.043 4.580 4.527 0.016 0.000 0.299 53 F C 2.493 178.219 175.800 -0.123 0.000 1.090 53 F CA 0.547 58.520 58.000 -0.046 0.000 1.307 53 F CB -0.563 38.438 39.000 0.003 0.000 1.019 53 F HN 0.249 nan 8.300 nan 0.000 0.489 54 A N 0.231 123.022 122.820 -0.048 0.000 1.883 54 A HA -0.197 4.132 4.320 0.016 0.000 0.217 54 A C 2.202 179.676 177.584 -0.184 0.000 1.186 54 A CA 1.869 53.833 52.037 -0.122 0.000 0.624 54 A CB -0.762 18.288 19.000 0.083 0.000 0.822 54 A HN 0.410 nan 8.150 nan 0.000 0.444 55 E N -0.382 119.763 120.200 -0.092 0.000 2.110 55 E HA -0.137 4.222 4.350 0.016 0.000 0.193 55 E C 2.164 178.685 176.600 -0.132 0.000 0.988 55 E CA 1.726 58.078 56.400 -0.080 0.000 0.804 55 E CB -0.785 28.899 29.700 -0.027 0.000 0.745 55 E HN 0.656 nan 8.360 nan 0.000 0.458 56 T N 2.178 116.629 114.554 -0.171 0.000 2.684 56 T HA -0.126 4.233 4.350 0.016 0.000 0.267 56 T C 2.000 176.517 174.700 -0.304 0.000 1.036 56 T CA 0.915 62.903 62.100 -0.186 0.000 1.148 56 T CB -0.083 68.712 68.868 -0.122 0.000 0.863 56 T HN 0.053 nan 8.240 nan 0.000 0.436 57 I N 1.694 121.927 120.570 -0.560 0.000 2.179 57 I HA -0.136 4.043 4.170 0.016 0.000 0.242 57 I C 2.500 178.444 176.117 -0.288 0.000 1.088 57 I CA 1.424 62.379 61.300 -0.574 0.000 1.357 57 I CB -1.132 36.240 38.000 -1.046 0.000 1.051 57 I HN 0.330 nan 8.210 nan 0.000 0.409 58 K N 1.051 121.319 120.400 -0.220 0.000 2.044 58 K HA -0.250 4.080 4.320 0.016 0.000 0.210 58 K C 1.727 178.275 176.600 -0.087 0.000 1.049 58 K CA 2.078 58.298 56.287 -0.111 0.000 0.927 58 K CB -0.146 32.309 32.500 -0.076 0.000 0.713 58 K HN 0.237 nan 8.250 nan 0.000 0.443 59 D N 0.493 120.839 120.400 -0.091 0.000 2.144 59 D HA -0.165 4.485 4.640 0.016 0.000 0.199 59 D C 1.855 178.119 176.300 -0.061 0.000 0.984 59 D CA 0.737 54.699 54.000 -0.062 0.000 0.834 59 D CB -0.340 40.428 40.800 -0.052 0.000 0.955 59 D HN 0.335 nan 8.370 nan 0.000 0.465 60 N N 0.928 119.575 118.700 -0.087 0.000 2.084 60 N HA -0.112 4.637 4.740 0.016 0.000 0.190 60 N C 1.850 177.328 175.510 -0.053 0.000 1.030 60 N CA 0.663 53.671 53.050 -0.070 0.000 0.849 60 N CB -0.205 38.223 38.487 -0.098 0.000 1.012 60 N HN 0.199 nan 8.380 nan 0.000 0.423 61 L N 0.840 122.026 121.223 -0.063 0.000 2.610 61 L HA 0.097 4.446 4.340 0.016 0.000 0.232 61 L C 0.536 177.390 176.870 -0.027 0.000 1.149 61 L CA 0.244 55.061 54.840 -0.037 0.000 0.872 61 L CB -0.129 41.910 42.059 -0.034 0.000 0.992 61 L HN 0.120 nan 8.230 nan 0.000 0.447 62 K N -0.308 120.073 120.400 -0.031 0.000 3.069 62 K HA -0.162 4.168 4.320 0.016 0.000 0.267 62 K C -0.133 176.456 176.600 -0.020 0.000 1.082 62 K CA 0.578 56.852 56.287 -0.023 0.000 0.782 62 K CB -1.014 31.476 32.500 -0.016 0.000 1.230 62 K HN 0.182 nan 8.250 nan 0.000 0.488 63 K N 0.806 121.192 120.400 -0.023 0.000 2.102 63 K HA 0.173 4.503 4.320 0.016 0.000 0.244 63 K C 1.019 177.609 176.600 -0.017 0.000 1.021 63 K CA -0.233 56.044 56.287 -0.017 0.000 0.913 63 K CB 0.866 33.357 32.500 -0.015 0.000 1.062 63 K HN 0.023 nan 8.250 nan 0.000 0.485 64 K N -0.480 119.914 120.400 -0.011 0.000 2.353 64 K HA 0.066 4.395 4.320 0.016 0.000 0.195 64 K C -0.103 176.492 176.600 -0.008 0.000 1.031 64 K CA 0.024 56.305 56.287 -0.009 0.000 1.079 64 K CB 0.600 33.096 32.500 -0.007 0.000 0.857 64 K HN 0.474 nan 8.250 nan 0.000 0.535 65 S N -1.181 114.515 115.700 -0.007 0.000 2.552 65 S HA 0.120 4.600 4.470 0.016 0.000 0.272 65 S C 0.499 175.099 174.600 0.001 0.000 1.150 65 S CA -0.461 57.738 58.200 -0.003 0.000 0.849 65 S CB 1.250 64.450 63.200 0.000 0.000 1.113 65 S HN 0.025 nan 8.310 nan 0.000 0.458 66 V N 1.615 121.532 119.914 0.005 0.000 3.078 66 V HA 0.062 4.192 4.120 0.016 0.000 0.265 66 V C 1.921 178.030 176.094 0.026 0.000 1.122 66 V CA 2.129 64.440 62.300 0.017 0.000 1.141 66 V CB -1.773 30.064 31.823 0.024 0.000 0.735 66 V HN 1.018 nan 8.190 nan 0.000 0.498 67 T N -3.213 111.351 114.554 0.016 0.000 3.081 67 T HA 0.062 4.422 4.350 0.016 0.000 0.255 67 T C 0.415 175.121 174.700 0.009 0.000 1.113 67 T CA 0.090 62.198 62.100 0.013 0.000 1.082 67 T CB -0.575 68.298 68.868 0.008 0.000 0.939 67 T HN 0.461 nan 8.240 nan 0.000 0.506 68 D N 2.742 123.147 120.400 0.009 0.000 2.425 68 D HA 0.490 5.139 4.640 0.016 0.000 0.247 68 D C 0.154 176.459 176.300 0.008 0.000 1.147 68 D CA 0.103 54.106 54.000 0.005 0.000 0.879 68 D CB 0.948 41.749 40.800 0.003 0.000 1.179 68 D HN 0.530 nan 8.370 nan 0.000 0.456 69 A N 2.112 124.932 122.820 0.001 0.000 2.401 69 A HA 0.489 4.819 4.320 0.016 0.000 0.259 69 A C 0.099 177.683 177.584 -0.001 0.000 1.103 69 A CA -0.550 51.485 52.037 -0.005 0.000 0.789 69 A CB 0.408 19.400 19.000 -0.013 0.000 1.035 69 A HN 0.428 nan 8.150 nan 0.000 0.491 70 V N 0.715 120.629 119.914 -0.000 0.000 2.680 70 V HA 0.842 4.972 4.120 0.016 0.000 0.309 70 V C 0.200 176.287 176.094 -0.012 0.000 1.052 70 V CA -0.092 62.212 62.300 0.007 0.000 0.908 70 V CB 1.064 32.911 31.823 0.040 0.000 1.001 70 V HN 1.141 nan 8.190 nan 0.000 0.431 71 T N 0.315 114.865 114.554 -0.007 0.000 2.874 71 T HA 0.343 4.702 4.350 0.016 0.000 0.281 71 T C 0.760 175.455 174.700 -0.008 0.000 0.994 71 T CA 0.172 62.263 62.100 -0.016 0.000 1.015 71 T CB 1.585 70.447 68.868 -0.010 0.000 1.028 71 T HN 0.788 nan 8.240 nan 0.000 0.523 72 Q N 0.847 120.637 119.800 -0.017 0.000 2.226 72 Q HA -0.099 4.251 4.340 0.016 0.000 0.204 72 Q C 1.859 177.873 176.000 0.023 0.000 0.975 72 Q CA 1.787 57.592 55.803 0.003 0.000 0.866 72 Q CB -0.773 27.963 28.738 -0.003 0.000 0.915 72 Q HN 0.792 nan 8.270 nan 0.000 0.440 73 N N -0.009 118.699 118.700 0.014 0.000 2.166 73 N HA -0.144 4.606 4.740 0.016 0.000 0.186 73 N C 1.226 176.749 175.510 0.022 0.000 1.019 73 N CA 1.530 54.590 53.050 0.017 0.000 0.856 73 N CB -0.002 38.490 38.487 0.009 0.000 0.993 73 N HN 0.398 nan 8.380 nan 0.000 0.426 74 E N -0.195 120.018 120.200 0.022 0.000 2.107 74 E HA -0.018 4.341 4.350 0.016 0.000 0.191 74 E C 1.694 178.319 176.600 0.042 0.000 0.982 74 E CA 0.527 56.942 56.400 0.025 0.000 0.809 74 E CB 0.012 29.724 29.700 0.020 0.000 0.756 74 E HN 0.332 nan 8.360 nan 0.000 0.459 75 L N 1.135 122.395 121.223 0.061 0.000 2.201 75 L HA -0.123 4.226 4.340 0.016 0.000 0.212 75 L C 1.801 178.724 176.870 0.088 0.000 1.105 75 L CA 0.504 55.404 54.840 0.100 0.000 0.775 75 L CB -0.398 41.744 42.059 0.139 0.000 0.913 75 L HN 0.141 nan 8.230 nan 0.000 0.440 76 N N 0.025 118.763 118.700 0.064 0.000 2.309 76 N HA -0.139 4.610 4.740 0.016 0.000 0.182 76 N C 2.029 177.563 175.510 0.040 0.000 1.018 76 N CA 1.579 54.660 53.050 0.052 0.000 0.876 76 N CB -0.183 38.327 38.487 0.038 0.000 0.972 76 N HN 0.353 nan 8.380 nan 0.000 0.434 77 S N -0.247 115.473 115.700 0.035 0.000 2.562 77 S HA 0.115 4.595 4.470 0.016 0.000 0.221 77 S C 0.800 175.415 174.600 0.025 0.000 0.975 77 S CA -0.194 58.021 58.200 0.024 0.000 0.918 77 S CB -0.267 62.944 63.200 0.018 0.000 0.772 77 S HN 0.136 nan 8.310 nan 0.000 0.531 78 I N 3.335 123.926 120.570 0.035 0.000 2.396 78 I HA 0.173 4.353 4.170 0.016 0.000 0.289 78 I C 0.323 176.465 176.117 0.042 0.000 1.056 78 I CA -0.310 61.011 61.300 0.035 0.000 1.365 78 I CB 1.006 39.030 38.000 0.041 0.000 1.407 78 I HN 0.291 nan 8.210 nan 0.000 0.509 79 D N 3.828 124.250 120.400 0.036 0.000 2.500 79 D HA 0.061 4.710 4.640 0.016 0.000 0.217 79 D C 0.181 176.510 176.300 0.048 0.000 1.159 79 D CA -0.133 53.886 54.000 0.032 0.000 0.828 79 D CB 0.477 41.284 40.800 0.012 0.000 1.039 79 D HN 0.481 nan 8.370 nan 0.000 0.512 80 Q N 0.376 120.215 119.800 0.065 0.000 2.313 80 Q HA 0.438 4.787 4.340 0.016 0.000 0.260 80 Q C -1.857 174.202 176.000 0.098 0.000 0.972 80 Q CA -0.509 55.349 55.803 0.093 0.000 0.886 80 Q CB 1.784 30.571 28.738 0.081 0.000 1.373 80 Q HN 0.122 nan 8.270 nan 0.000 0.416 81 I N 5.383 126.039 120.570 0.142 0.000 2.448 81 I HA 0.357 4.536 4.170 0.016 0.000 0.281 81 I C -0.648 175.585 176.117 0.193 0.000 1.027 81 I CA -0.771 60.619 61.300 0.150 0.000 1.111 81 I CB 1.368 39.484 38.000 0.193 0.000 1.236 81 I HN 0.499 nan 8.210 nan 0.000 0.452 82 I N 5.903 126.567 120.570 0.156 0.000 2.337 82 I HA 0.429 4.609 4.170 0.016 0.000 0.285 82 I C 0.617 176.839 176.117 0.174 0.000 1.041 82 I CA -0.284 61.130 61.300 0.191 0.000 1.199 82 I CB 0.980 39.025 38.000 0.076 0.000 1.370 82 I HN 0.638 nan 8.210 nan 0.000 0.470 83 A N 6.409 129.359 122.820 0.216 0.000 3.292 83 A HA 0.233 4.562 4.320 0.016 0.000 0.231 83 A C 0.221 177.880 177.584 0.125 0.000 0.952 83 A CA -0.731 51.398 52.037 0.153 0.000 1.044 83 A CB -0.100 18.998 19.000 0.163 0.000 1.236 83 A HN 0.706 nan 8.150 nan 0.000 0.525 84 N N -0.083 118.715 118.700 0.163 0.000 2.482 84 N HA 0.065 4.815 4.740 0.016 0.000 0.260 84 N C -0.222 175.319 175.510 0.051 0.000 1.236 84 N CA 0.219 53.313 53.050 0.074 0.000 0.938 84 N CB 0.142 38.718 38.487 0.149 0.000 1.128 84 N HN 0.207 nan 8.380 nan 0.000 0.448 85 N N -0.820 117.885 118.700 0.009 0.000 2.716 85 N HA -0.166 4.583 4.740 0.016 0.000 0.250 85 N C -0.805 174.716 175.510 0.018 0.000 1.033 85 N CA 1.075 54.129 53.050 0.007 0.000 0.727 85 N CB -1.341 37.153 38.487 0.012 0.000 0.950 85 N HN 0.562 nan 8.380 nan 0.000 0.541 86 S N -0.534 115.181 115.700 0.025 0.000 2.602 86 S HA 0.100 4.580 4.470 0.016 0.000 0.240 86 S C 0.334 174.954 174.600 0.034 0.000 0.992 86 S CA -0.220 58.001 58.200 0.036 0.000 0.971 86 S CB 0.426 63.661 63.200 0.059 0.000 0.855 86 S HN 0.482 nan 8.310 nan 0.000 0.481 87 D N 1.182 121.594 120.400 0.019 0.000 2.981 87 D HA -0.164 4.486 4.640 0.016 0.000 0.223 87 D C -0.402 175.912 176.300 0.024 0.000 1.151 87 D CA 0.425 54.435 54.000 0.016 0.000 0.827 87 D CB -1.600 39.212 40.800 0.019 0.000 1.101 87 D HN 0.448 nan 8.370 nan 0.000 0.426 88 I N 0.432 121.016 120.570 0.024 0.000 2.441 88 I HA 0.083 4.262 4.170 0.016 0.000 0.287 88 I C 1.707 177.819 176.117 -0.008 0.000 1.049 88 I CA -0.020 61.296 61.300 0.027 0.000 1.381 88 I CB 1.101 39.114 38.000 0.021 0.000 1.409 88 I HN -0.118 nan 8.210 nan 0.000 0.523 89 K N 2.822 123.223 120.400 0.001 0.000 2.367 89 K HA 0.180 4.509 4.320 0.016 0.000 0.195 89 K C 0.238 176.821 176.600 -0.029 0.000 1.060 89 K CA 0.194 56.474 56.287 -0.011 0.000 1.022 89 K CB 0.679 33.184 32.500 0.008 0.000 0.894 89 K HN 0.547 nan 8.250 nan 0.000 0.540 90 S N 0.174 115.849 115.700 -0.041 0.000 2.543 90 S HA 0.191 4.671 4.470 0.016 0.000 0.273 90 S C -0.404 174.097 174.600 -0.164 0.000 1.152 90 S CA -0.877 57.286 58.200 -0.062 0.000 0.910 90 S CB 1.686 64.891 63.200 0.008 0.000 1.105 90 S HN -0.002 nan 8.310 nan 0.000 0.465 91 V N 1.861 121.616 119.914 -0.265 0.000 3.099 91 V HA 0.486 4.616 4.120 0.016 0.000 0.356 91 V C 0.376 176.442 176.094 -0.046 0.000 1.364 91 V CA -0.313 61.674 62.300 -0.522 0.000 1.229 91 V CB -0.432 31.017 31.823 -0.625 0.000 1.227 91 V HN 0.762 nan 8.190 nan 0.000 0.493 92 Q N 1.899 121.744 119.800 0.075 0.000 2.263 92 Q HA 0.443 4.792 4.340 0.016 0.000 0.289 92 Q C 1.268 177.438 176.000 0.284 0.000 1.061 92 Q CA 1.849 57.731 55.803 0.131 0.000 0.927 92 Q CB 0.375 29.171 28.738 0.097 0.000 1.154 92 Q HN 1.017 nan 8.270 nan 0.000 0.378 93 G N 3.717 112.622 108.800 0.175 0.000 2.307 93 G HA2 -0.282 3.687 3.960 0.016 0.000 0.210 93 G HA3 -0.282 3.687 3.960 0.016 0.000 0.210 93 G C 0.720 175.820 174.900 0.333 0.000 1.005 93 G CA 0.099 45.248 45.100 0.082 0.000 0.634 93 G HN 0.671 nan 8.290 nan 0.000 0.496 94 I N 1.407 122.279 120.570 0.502 0.000 2.567 94 I HA -0.112 4.068 4.170 0.016 0.000 0.257 94 I C 2.575 178.798 176.117 0.178 0.000 1.184 94 I CA 2.069 63.646 61.300 0.462 0.000 1.451 94 I CB 0.018 38.223 38.000 0.341 0.000 1.089 94 I HN 0.360 nan 8.210 nan 0.000 0.441 95 Q N -0.035 119.750 119.800 -0.025 0.000 2.217 95 Q HA -0.244 4.106 4.340 0.016 0.000 0.209 95 Q C 1.148 177.018 176.000 -0.217 0.000 0.988 95 Q CA 1.915 57.589 55.803 -0.216 0.000 0.878 95 Q CB -0.412 28.046 28.738 -0.466 0.000 0.909 95 Q HN 0.614 nan 8.270 nan 0.000 0.424 96 Y N -0.871 119.467 120.300 0.063 0.000 2.470 96 Y HA 0.178 4.738 4.550 0.016 0.000 0.302 96 Y C -0.259 175.694 175.900 0.088 0.000 1.194 96 Y CA -0.156 57.971 58.100 0.046 0.000 1.271 96 Y CB 0.266 38.721 38.460 -0.008 0.000 1.092 96 Y HN -0.021 nan 8.280 nan 0.000 0.513 97 L N 2.482 123.831 121.223 0.210 0.000 2.504 97 L HA 0.313 4.663 4.340 0.016 0.000 0.249 97 L C -1.539 175.396 176.870 0.108 0.000 1.120 97 L CA -1.594 53.350 54.840 0.175 0.000 0.997 97 L CB 0.819 43.002 42.059 0.207 0.000 1.349 97 L HN -0.127 nan 8.230 nan 0.000 0.439 98 P HA -0.097 nan 4.420 nan 0.000 0.218 98 P C 0.461 177.784 177.300 0.038 0.000 1.149 98 P CA 1.181 64.312 63.100 0.052 0.000 0.817 98 P CB 0.436 32.165 31.700 0.047 0.000 0.785 99 N N -0.624 118.102 118.700 0.043 0.000 2.230 99 N HA 0.038 4.788 4.740 0.016 0.000 0.202 99 N C 0.138 175.662 175.510 0.023 0.000 1.119 99 N CA -0.128 52.937 53.050 0.025 0.000 0.851 99 N CB 0.332 38.832 38.487 0.023 0.000 0.990 99 N HN 0.025 nan 8.380 nan 0.000 0.497 100 V N 2.465 122.405 119.914 0.043 0.000 2.485 100 V HA -0.005 4.124 4.120 0.016 0.000 0.287 100 V C 1.561 177.669 176.094 0.023 0.000 1.022 100 V CA 0.769 63.099 62.300 0.050 0.000 1.067 100 V CB 0.633 32.509 31.823 0.089 0.000 0.967 100 V HN 0.399 nan 8.190 nan 0.000 0.479 101 T N 3.235 117.788 114.554 -0.002 0.000 3.039 101 T HA 0.197 4.557 4.350 0.016 0.000 0.250 101 T C 0.705 175.385 174.700 -0.034 0.000 1.052 101 T CA 0.270 62.328 62.100 -0.069 0.000 1.125 101 T CB 0.122 68.896 68.868 -0.156 0.000 0.908 101 T HN 0.561 nan 8.240 nan 0.000 0.473 102 K N 0.410 120.857 120.400 0.078 0.000 2.324 102 K HA 0.660 4.990 4.320 0.016 0.000 0.253 102 K C -1.908 174.847 176.600 0.259 0.000 0.932 102 K CA -1.008 55.426 56.287 0.245 0.000 0.799 102 K CB 1.687 34.400 32.500 0.356 0.000 1.154 102 K HN 0.197 nan 8.250 nan 0.000 0.425 103 L N 5.032 126.453 121.223 0.330 0.000 2.415 103 L HA 0.396 4.746 4.340 0.016 0.000 0.268 103 L C -1.312 175.796 176.870 0.396 0.000 0.984 103 L CA -0.733 54.281 54.840 0.289 0.000 0.853 103 L CB 1.187 43.358 42.059 0.187 0.000 1.215 103 L HN 0.616 nan 8.230 nan 0.000 0.419 104 F N 5.316 125.388 119.950 0.202 0.000 2.313 104 F HA 0.443 4.979 4.527 0.015 0.000 0.369 104 F C -0.039 175.824 175.800 0.106 0.000 1.109 104 F CA -0.252 57.842 58.000 0.157 0.000 1.132 104 F CB 0.556 39.574 39.000 0.029 0.000 1.291 104 F HN 0.299 nan 8.300 nan 0.000 0.496 105 L N 4.899 126.018 121.223 -0.173 0.000 3.255 105 L HA 0.277 4.627 4.340 0.016 0.000 0.293 105 L C -0.207 176.526 176.870 -0.228 0.000 1.302 105 L CA -0.436 54.327 54.840 -0.128 0.000 0.977 105 L CB -0.366 41.661 42.059 -0.053 0.000 1.390 105 L HN 0.389 nan 8.230 nan 0.000 0.588 106 N N 1.127 119.551 118.700 -0.460 0.000 2.508 106 N HA 0.289 5.039 4.740 0.016 0.000 0.264 106 N C 1.175 176.580 175.510 -0.175 0.000 1.216 106 N CA 0.992 53.836 53.050 -0.343 0.000 0.943 106 N CB 1.084 39.275 38.487 -0.493 0.000 1.113 106 N HN 0.364 nan 8.380 nan 0.000 0.447 107 G N 0.495 109.221 108.800 -0.124 0.000 2.221 107 G HA2 -0.264 3.705 3.960 0.016 0.000 0.265 107 G HA3 -0.264 3.705 3.960 0.016 0.000 0.265 107 G C 0.165 175.027 174.900 -0.064 0.000 1.041 107 G CA -0.106 44.942 45.100 -0.087 0.000 0.807 107 G HN 0.603 nan 8.290 nan 0.000 0.502 108 N N -0.626 118.034 118.700 -0.066 0.000 2.867 108 N HA 0.514 5.264 4.740 0.016 0.000 0.326 108 N C 0.758 176.241 175.510 -0.046 0.000 1.355 108 N CA -0.455 52.567 53.050 -0.047 0.000 0.830 108 N CB 0.534 38.992 38.487 -0.048 0.000 1.152 108 N HN 0.218 nan 8.380 nan 0.000 0.569 109 K N 0.600 120.977 120.400 -0.039 0.000 2.792 109 K HA 0.388 4.718 4.320 0.016 0.000 0.207 109 K C -0.573 176.006 176.600 -0.035 0.000 1.103 109 K CA -0.115 56.152 56.287 -0.033 0.000 1.048 109 K CB 0.287 32.774 32.500 -0.021 0.000 0.777 109 K HN 0.248 nan 8.250 nan 0.000 0.468 110 L N 1.701 122.895 121.223 -0.047 0.000 2.462 110 L HA 0.035 4.384 4.340 0.016 0.000 0.272 110 L C 1.570 178.418 176.870 -0.038 0.000 1.166 110 L CA 0.259 55.067 54.840 -0.053 0.000 0.880 110 L CB 0.639 42.654 42.059 -0.073 0.000 1.142 110 L HN 0.318 nan 8.230 nan 0.000 0.473 111 T N -2.754 111.781 114.554 -0.032 0.000 3.000 111 T HA 0.074 4.434 4.350 0.016 0.000 0.248 111 T C 0.244 174.930 174.700 -0.022 0.000 1.034 111 T CA -0.187 61.900 62.100 -0.022 0.000 1.060 111 T CB 0.196 69.055 68.868 -0.015 0.000 0.983 111 T HN 0.472 nan 8.240 nan 0.000 0.482 112 D N 1.198 121.580 120.400 -0.029 0.000 2.481 112 D HA 0.400 5.049 4.640 0.016 0.000 0.246 112 D C 0.574 176.851 176.300 -0.040 0.000 1.109 112 D CA -0.916 53.067 54.000 -0.029 0.000 0.845 112 D CB 1.152 41.938 40.800 -0.024 0.000 1.160 112 D HN 0.445 nan 8.370 nan 0.000 0.534 113 I N 0.962 121.511 120.570 -0.035 0.000 3.891 113 I HA 0.274 4.453 4.170 0.016 0.000 0.331 113 I C 1.697 177.791 176.117 -0.039 0.000 1.406 113 I CA -0.590 60.685 61.300 -0.041 0.000 1.139 113 I CB 0.200 38.181 38.000 -0.033 0.000 1.056 113 I HN 0.203 nan 8.210 nan 0.000 0.399 114 K N 2.259 122.637 120.400 -0.037 0.000 2.103 114 K HA -0.069 4.261 4.320 0.016 0.000 0.207 114 K C -0.557 176.015 176.600 -0.047 0.000 1.048 114 K CA 1.616 57.879 56.287 -0.040 0.000 0.930 114 K CB -0.809 31.669 32.500 -0.036 0.000 0.716 114 K HN 0.322 nan 8.250 nan 0.000 0.444 115 P HA -0.118 nan 4.420 nan 0.000 0.222 115 P C 0.858 178.132 177.300 -0.043 0.000 1.147 115 P CA 0.972 64.041 63.100 -0.051 0.000 0.790 115 P CB 0.020 31.697 31.700 -0.039 0.000 0.780 116 L N -1.701 119.500 121.223 -0.037 0.000 2.465 116 L HA -0.021 4.329 4.340 0.016 0.000 0.224 116 L C 2.352 179.204 176.870 -0.029 0.000 1.145 116 L CA 0.633 55.459 54.840 -0.024 0.000 0.834 116 L CB -1.041 41.006 42.059 -0.021 0.000 0.944 116 L HN -0.033 nan 8.230 nan 0.000 0.451 117 A N 1.006 123.801 122.820 -0.043 0.000 1.903 117 A HA -0.229 4.100 4.320 0.016 0.000 0.219 117 A C 1.583 179.138 177.584 -0.048 0.000 1.191 117 A CA 2.108 54.115 52.037 -0.051 0.000 0.638 117 A CB -0.446 18.516 19.000 -0.063 0.000 0.823 117 A HN 0.462 nan 8.150 nan 0.000 0.451 118 N N -0.229 118.443 118.700 -0.047 0.000 2.376 118 N HA 0.263 5.013 4.740 0.016 0.000 0.249 118 N C -0.734 174.760 175.510 -0.027 0.000 1.140 118 N CA 0.049 53.074 53.050 -0.042 0.000 0.870 118 N CB 0.312 38.768 38.487 -0.052 0.000 1.124 118 N HN 0.401 nan 8.380 nan 0.000 0.505 119 L N 1.051 122.264 121.223 -0.017 0.000 2.389 119 L HA 0.230 4.579 4.340 0.016 0.000 0.265 119 L C 1.147 178.014 176.870 -0.006 0.000 1.167 119 L CA -0.133 54.706 54.840 -0.001 0.000 1.045 119 L CB 0.375 42.442 42.059 0.014 0.000 1.351 119 L HN -0.084 nan 8.230 nan 0.000 0.419 120 K N 0.542 120.937 120.400 -0.009 0.000 2.439 120 K HA -0.018 4.312 4.320 0.016 0.000 0.197 120 K C 0.992 177.582 176.600 -0.017 0.000 1.041 120 K CA 0.594 56.874 56.287 -0.012 0.000 0.970 120 K CB 0.186 32.679 32.500 -0.012 0.000 0.773 120 K HN 0.488 nan 8.250 nan 0.000 0.479 121 N N 0.614 119.304 118.700 -0.017 0.000 2.205 121 N HA 0.012 4.761 4.740 0.016 0.000 0.201 121 N C -0.407 175.072 175.510 -0.051 0.000 1.128 121 N CA -0.081 52.949 53.050 -0.034 0.000 0.867 121 N CB 0.405 38.875 38.487 -0.028 0.000 0.996 121 N HN 0.052 nan 8.380 nan 0.000 0.503 122 L N 0.939 122.143 121.223 -0.030 0.000 2.361 122 L HA 0.326 4.676 4.340 0.016 0.000 0.278 122 L C 1.268 178.107 176.870 -0.052 0.000 1.113 122 L CA 0.326 55.151 54.840 -0.026 0.000 0.849 122 L CB 0.918 42.984 42.059 0.012 0.000 1.155 122 L HN 0.067 nan 8.230 nan 0.000 0.452 123 G N 4.329 113.057 108.800 -0.120 0.000 2.747 123 G HA2 0.047 4.016 3.960 0.016 0.000 0.202 123 G HA3 0.047 4.016 3.960 0.016 0.000 0.202 123 G C -0.532 174.372 174.900 0.006 0.000 1.090 123 G CA -0.139 44.851 45.100 -0.184 0.000 0.779 123 G HN 0.501 nan 8.290 nan 0.000 0.535 124 W N 0.297 121.636 121.300 0.065 0.000 2.619 124 W HA 0.733 5.404 4.660 0.019 0.000 0.327 124 W C -1.390 175.155 176.519 0.043 0.000 1.027 124 W CA -1.728 55.655 57.345 0.064 0.000 1.233 124 W CB 1.186 30.803 29.460 0.261 0.000 1.370 124 W HN -0.100 nan 8.180 nan 0.000 0.453 125 L N 4.455 125.696 121.223 0.030 0.000 2.406 125 L HA 0.623 4.972 4.340 0.016 0.000 0.270 125 L C -1.828 174.896 176.870 -0.243 0.000 0.982 125 L CA -0.613 54.228 54.840 0.001 0.000 0.843 125 L CB 0.709 42.767 42.059 -0.001 0.000 1.225 125 L HN 0.151 nan 8.230 nan 0.000 0.412 126 F N 6.148 126.135 119.950 0.061 0.000 2.375 126 F HA 0.490 5.026 4.527 0.015 0.000 0.361 126 F C 0.281 175.982 175.800 -0.165 0.000 1.117 126 F CA -0.349 57.612 58.000 -0.064 0.000 1.037 126 F CB 1.363 40.278 39.000 -0.143 0.000 1.192 126 F HN 0.297 nan 8.300 nan 0.000 0.452 127 L N 2.901 124.124 121.223 0.000 0.000 3.255 127 L HA 0.283 4.632 4.340 0.016 0.000 0.293 127 L C -0.510 176.337 176.870 -0.039 0.000 1.302 127 L CA -0.372 54.443 54.840 -0.042 0.000 0.977 127 L CB -0.139 41.901 42.059 -0.032 0.000 1.390 127 L HN 0.416 nan 8.230 nan 0.000 0.588 128 D N 1.557 121.933 120.400 -0.040 0.000 2.423 128 D HA 0.031 4.680 4.640 0.016 0.000 0.238 128 D C 0.665 176.933 176.300 -0.054 0.000 1.142 128 D CA 0.350 54.339 54.000 -0.019 0.000 0.884 128 D CB 0.575 41.370 40.800 -0.008 0.000 1.199 128 D HN 0.182 nan 8.370 nan 0.000 0.438 129 E N -0.163 120.018 120.200 -0.032 0.000 2.389 129 E HA -0.223 4.136 4.350 0.016 0.000 0.243 129 E C -0.151 176.399 176.600 -0.084 0.000 1.154 129 E CA 0.370 56.708 56.400 -0.104 0.000 0.723 129 E CB -0.957 28.647 29.700 -0.161 0.000 1.261 129 E HN 0.404 nan 8.360 nan 0.000 0.390 130 N N 0.088 118.759 118.700 -0.048 0.000 2.879 130 N HA 0.311 5.060 4.740 0.016 0.000 0.329 130 N C 0.322 175.818 175.510 -0.024 0.000 1.337 130 N CA -0.593 52.431 53.050 -0.043 0.000 0.844 130 N CB 0.788 39.248 38.487 -0.044 0.000 1.236 130 N HN -0.020 nan 8.380 nan 0.000 0.601 131 K N 0.733 121.121 120.400 -0.020 0.000 2.726 131 K HA 0.290 4.620 4.320 0.016 0.000 0.209 131 K C -0.682 175.914 176.600 -0.006 0.000 1.082 131 K CA -0.140 56.142 56.287 -0.009 0.000 1.081 131 K CB 0.639 33.132 32.500 -0.011 0.000 0.830 131 K HN 0.178 nan 8.250 nan 0.000 0.470 132 V N 2.090 122.000 119.914 -0.008 0.000 2.508 132 V HA 0.062 4.192 4.120 0.016 0.000 0.281 132 V C 0.926 177.020 176.094 0.001 0.000 1.041 132 V CA 0.375 62.671 62.300 -0.007 0.000 1.016 132 V CB 0.922 32.738 31.823 -0.012 0.000 0.984 132 V HN 0.310 nan 8.190 nan 0.000 0.478 133 K N 2.347 122.748 120.400 0.001 0.000 2.447 133 K HA 0.286 4.615 4.320 0.016 0.000 0.205 133 K C -0.496 176.107 176.600 0.005 0.000 1.059 133 K CA -0.164 56.126 56.287 0.005 0.000 1.065 133 K CB 0.855 33.358 32.500 0.006 0.000 0.885 133 K HN 0.685 nan 8.250 nan 0.000 0.545 134 D N 0.472 120.874 120.400 0.004 0.000 2.970 134 D HA 0.235 4.885 4.640 0.016 0.000 0.230 134 D C -0.078 176.226 176.300 0.008 0.000 1.276 134 D CA -0.440 53.564 54.000 0.007 0.000 0.910 134 D CB 1.458 42.261 40.800 0.005 0.000 1.590 134 D HN -0.121 nan 8.370 nan 0.000 0.551 135 L N 2.256 123.490 121.223 0.018 0.000 2.808 135 L HA 0.184 4.534 4.340 0.016 0.000 0.246 135 L C 1.806 178.705 176.870 0.049 0.000 1.153 135 L CA -0.158 54.698 54.840 0.026 0.000 0.956 135 L CB 0.174 42.250 42.059 0.028 0.000 1.270 135 L HN 0.275 nan 8.230 nan 0.000 0.528 136 S N 0.415 116.143 115.700 0.048 0.000 2.381 136 S HA -0.213 4.267 4.470 0.016 0.000 0.230 136 S C 1.899 176.501 174.600 0.003 0.000 1.052 136 S CA 2.012 60.249 58.200 0.063 0.000 1.068 136 S CB -0.105 63.117 63.200 0.036 0.000 0.918 136 S HN 0.424 nan 8.310 nan 0.000 0.448 137 S N 0.961 116.649 115.700 -0.020 0.000 2.660 137 S HA 0.220 4.700 4.470 0.016 0.000 0.223 137 S C 0.617 175.178 174.600 -0.065 0.000 0.963 137 S CA 0.192 58.358 58.200 -0.055 0.000 0.932 137 S CB -0.235 62.941 63.200 -0.041 0.000 0.775 137 S HN 0.369 nan 8.310 nan 0.000 0.531 138 L N 2.076 123.273 121.223 -0.044 0.000 3.035 138 L HA 0.230 4.580 4.340 0.016 0.000 0.232 138 L C 1.071 177.904 176.870 -0.062 0.000 1.341 138 L CA -0.113 54.708 54.840 -0.032 0.000 1.177 138 L CB -0.397 41.668 42.059 0.010 0.000 1.555 138 L HN 0.255 nan 8.230 nan 0.000 0.473 139 K N -1.830 118.462 120.400 -0.180 0.000 2.570 139 K HA 0.215 4.544 4.320 0.016 0.000 0.210 139 K C -0.180 176.336 176.600 -0.140 0.000 1.048 139 K CA -0.146 55.962 56.287 -0.298 0.000 1.167 139 K CB 0.284 32.327 32.500 -0.762 0.000 0.892 139 K HN -0.004 nan 8.250 nan 0.000 0.480 140 D N 1.097 121.453 120.400 -0.074 0.000 3.404 140 D HA 0.149 4.799 4.640 0.016 0.000 0.329 140 D C -1.038 175.248 176.300 -0.023 0.000 1.421 140 D CA -0.288 53.687 54.000 -0.041 0.000 0.742 140 D CB 0.271 41.043 40.800 -0.046 0.000 1.290 140 D HN 0.196 nan 8.370 nan 0.000 0.600 141 L N 1.374 122.590 121.223 -0.012 0.000 2.719 141 L HA 0.358 4.708 4.340 0.016 0.000 0.236 141 L C 1.135 178.007 176.870 0.003 0.000 1.221 141 L CA -0.461 54.377 54.840 -0.005 0.000 1.048 141 L CB 0.631 42.690 42.059 -0.000 0.000 1.364 141 L HN -0.145 nan 8.230 nan 0.000 0.447 142 K N 0.528 120.928 120.400 -0.000 0.000 2.487 142 K HA 0.058 4.387 4.320 0.016 0.000 0.192 142 K C 1.066 177.665 176.600 -0.001 0.000 1.027 142 K CA 0.512 56.802 56.287 0.004 0.000 1.054 142 K CB 0.264 32.766 32.500 0.003 0.000 0.824 142 K HN 0.395 nan 8.250 nan 0.000 0.510 143 K N 0.452 120.846 120.400 -0.009 0.000 2.358 143 K HA 0.113 4.443 4.320 0.016 0.000 0.197 143 K C 0.063 176.652 176.600 -0.017 0.000 1.025 143 K CA -0.360 55.916 56.287 -0.019 0.000 1.104 143 K CB 0.288 32.766 32.500 -0.038 0.000 0.855 143 K HN -0.099 nan 8.250 nan 0.000 0.531 144 L N 2.034 123.256 121.223 -0.000 0.000 2.433 144 L HA 0.022 4.372 4.340 0.016 0.000 0.275 144 L C 0.604 177.499 176.870 0.043 0.000 1.128 144 L CA 0.793 55.644 54.840 0.018 0.000 0.875 144 L CB 0.455 42.525 42.059 0.019 0.000 1.171 144 L HN -0.043 nan 8.230 nan 0.000 0.463 145 K N 1.757 122.209 120.400 0.088 0.000 2.365 145 K HA 0.219 4.548 4.320 0.016 0.000 0.195 145 K C 0.117 176.808 176.600 0.151 0.000 1.079 145 K CA 0.120 56.483 56.287 0.125 0.000 0.979 145 K CB 0.598 33.204 32.500 0.175 0.000 0.929 145 K HN 0.539 nan 8.250 nan 0.000 0.523 146 S N 0.978 116.799 115.700 0.201 0.000 2.594 146 S HA 0.524 5.003 4.470 0.016 0.000 0.296 146 S C -1.941 172.636 174.600 -0.039 0.000 1.124 146 S CA -0.772 57.497 58.200 0.115 0.000 1.011 146 S CB 0.831 64.137 63.200 0.177 0.000 1.016 146 S HN 0.097 nan 8.310 nan 0.000 0.485 147 L N 4.328 125.505 121.223 -0.077 0.000 2.409 147 L HA 0.771 5.120 4.340 0.016 0.000 0.272 147 L C -0.766 176.059 176.870 -0.075 0.000 0.980 147 L CA 0.051 54.816 54.840 -0.124 0.000 0.826 147 L CB 1.975 44.002 42.059 -0.053 0.000 1.268 147 L HN 0.574 nan 8.230 nan 0.000 0.407 148 S N 5.102 120.698 115.700 -0.172 0.000 2.552 148 S HA 0.678 5.158 4.470 0.016 0.000 0.314 148 S C -0.360 174.248 174.600 0.014 0.000 1.099 148 S CA -0.413 57.794 58.200 0.011 0.000 1.070 148 S CB 0.663 63.878 63.200 0.024 0.000 0.998 148 S HN 0.735 nan 8.310 nan 0.000 0.474 149 L N 3.923 125.179 121.223 0.054 0.000 3.347 149 L HA 0.347 4.696 4.340 0.016 0.000 0.306 149 L C 0.016 176.921 176.870 0.057 0.000 1.301 149 L CA -0.150 54.711 54.840 0.036 0.000 0.985 149 L CB 0.517 42.588 42.059 0.020 0.000 1.400 149 L HN 0.622 nan 8.230 nan 0.000 0.601 150 E N 0.058 120.306 120.200 0.079 0.000 2.392 150 E HA 0.005 4.364 4.350 0.016 0.000 0.264 150 E C -0.121 176.565 176.600 0.143 0.000 1.024 150 E CA -0.018 56.437 56.400 0.090 0.000 0.903 150 E CB 0.347 30.100 29.700 0.088 0.000 0.963 150 E HN 0.236 nan 8.360 nan 0.000 0.432 151 H N 1.533 120.607 119.070 0.005 0.000 2.880 151 H HA -0.147 4.418 4.556 0.016 0.000 0.304 151 H C 0.237 175.561 175.328 -0.006 0.000 1.259 151 H CA 0.125 56.172 56.048 -0.001 0.000 1.153 151 H CB -0.712 29.047 29.762 -0.005 0.000 1.395 151 H HN 0.536 nan 8.280 nan 0.000 0.420 152 N N 0.012 118.793 118.700 0.134 0.000 2.220 152 N HA 0.074 4.824 4.740 0.016 0.000 0.195 152 N C 1.408 176.956 175.510 0.064 0.000 1.123 152 N CA 0.757 53.851 53.050 0.073 0.000 0.874 152 N CB 0.942 39.452 38.487 0.038 0.000 0.995 152 N HN 0.626 nan 8.380 nan 0.000 0.498 153 G N 2.341 111.185 108.800 0.074 0.000 2.176 153 G HA2 -0.275 3.695 3.960 0.016 0.000 0.252 153 G HA3 -0.275 3.695 3.960 0.016 0.000 0.252 153 G C 0.055 174.971 174.900 0.026 0.000 1.024 153 G CA 0.100 45.229 45.100 0.048 0.000 0.755 153 G HN 0.394 nan 8.290 nan 0.000 0.507 154 I N 0.766 121.349 120.570 0.022 0.000 2.519 154 I HA 0.496 4.676 4.170 0.016 0.000 0.287 154 I C 1.483 177.604 176.117 0.008 0.000 1.047 154 I CA 0.482 61.790 61.300 0.013 0.000 1.381 154 I CB 1.193 39.201 38.000 0.012 0.000 1.417 154 I HN 0.289 nan 8.210 nan 0.000 0.540 155 S N 3.053 118.757 115.700 0.007 0.000 2.731 155 S HA 0.140 4.620 4.470 0.016 0.000 0.244 155 S C 0.339 174.941 174.600 0.003 0.000 1.084 155 S CA -0.264 57.938 58.200 0.004 0.000 0.877 155 S CB -0.037 63.167 63.200 0.007 0.000 0.798 155 S HN 0.684 nan 8.310 nan 0.000 0.496 156 D N 2.446 122.848 120.400 0.004 0.000 2.380 156 D HA 0.283 4.932 4.640 0.016 0.000 0.230 156 D C 0.642 176.943 176.300 0.002 0.000 1.154 156 D CA -0.585 53.417 54.000 0.003 0.000 0.859 156 D CB 0.560 41.363 40.800 0.005 0.000 1.045 156 D HN 0.581 nan 8.370 nan 0.000 0.495 157 I N 0.374 120.942 120.570 -0.003 0.000 3.914 157 I HA 0.256 4.436 4.170 0.016 0.000 0.333 157 I C 0.699 176.810 176.117 -0.009 0.000 1.449 157 I CA -0.525 60.772 61.300 -0.004 0.000 1.135 157 I CB 0.025 38.020 38.000 -0.009 0.000 1.073 157 I HN -0.003 nan 8.210 nan 0.000 0.401 158 N N 2.696 121.390 118.700 -0.010 0.000 2.289 158 N HA -0.091 4.659 4.740 0.016 0.000 0.184 158 N C 1.947 177.437 175.510 -0.033 0.000 1.016 158 N CA 1.519 54.554 53.050 -0.025 0.000 0.872 158 N CB -0.291 38.184 38.487 -0.021 0.000 0.973 158 N HN 0.634 nan 8.380 nan 0.000 0.433 159 G N 0.561 109.368 108.800 0.011 0.000 2.535 159 G HA2 -0.126 3.844 3.960 0.016 0.000 0.218 159 G HA3 -0.126 3.844 3.960 0.016 0.000 0.218 159 G C 1.514 176.450 174.900 0.060 0.000 1.122 159 G CA 0.063 45.208 45.100 0.074 0.000 0.769 159 G HN 0.267 nan 8.290 nan 0.000 0.549 160 L N 0.125 121.349 121.223 0.002 0.000 2.265 160 L HA -0.042 4.307 4.340 0.016 0.000 0.215 160 L C 2.754 179.595 176.870 -0.050 0.000 1.117 160 L CA 0.129 54.963 54.840 -0.009 0.000 0.782 160 L CB -0.310 41.737 42.059 -0.019 0.000 0.914 160 L HN 0.155 nan 8.230 nan 0.000 0.441 161 V N -0.211 119.622 119.914 -0.135 0.000 2.660 161 V HA -0.316 3.813 4.120 0.016 0.000 0.257 161 V C 2.236 178.184 176.094 -0.244 0.000 1.088 161 V CA 1.771 63.941 62.300 -0.217 0.000 1.106 161 V CB -0.649 30.987 31.823 -0.311 0.000 0.686 161 V HN 0.542 nan 8.190 nan 0.000 0.481 162 H N -0.659 118.405 119.070 -0.011 0.000 2.547 162 H HA 0.250 4.816 4.556 0.016 0.000 0.266 162 H C 0.698 176.020 175.328 -0.010 0.000 0.988 162 H CA 0.471 56.513 56.048 -0.010 0.000 1.147 162 H CB 0.166 29.922 29.762 -0.010 0.000 1.365 162 H HN 0.391 nan 8.280 nan 0.000 0.589 163 L N 2.451 123.714 121.223 0.066 0.000 2.839 163 L HA 0.199 4.548 4.340 0.016 0.000 0.259 163 L C -1.656 175.222 176.870 0.012 0.000 1.369 163 L CA -1.135 53.729 54.840 0.039 0.000 0.845 163 L CB 1.404 43.483 42.059 0.034 0.000 1.181 163 L HN -0.085 nan 8.230 nan 0.000 0.529 164 P HA -0.164 nan 4.420 nan 0.000 0.230 164 P C 1.027 178.327 177.300 0.001 0.000 1.158 164 P CA 0.809 63.907 63.100 -0.004 0.000 0.769 164 P CB 0.290 31.987 31.700 -0.006 0.000 0.807 165 Q N -0.273 119.532 119.800 0.008 0.000 2.451 165 Q HA 0.039 4.389 4.340 0.016 0.000 0.206 165 Q C 0.794 176.803 176.000 0.014 0.000 0.947 165 Q CA -0.017 55.792 55.803 0.011 0.000 0.937 165 Q CB -0.982 27.764 28.738 0.014 0.000 1.025 165 Q HN 0.306 nan 8.270 nan 0.000 0.511 166 L N 2.260 123.489 121.223 0.010 0.000 2.601 166 L HA -0.059 4.291 4.340 0.016 0.000 0.277 166 L C 1.159 178.032 176.870 0.005 0.000 1.219 166 L CA 0.469 55.314 54.840 0.009 0.000 0.915 166 L CB 0.443 42.497 42.059 -0.008 0.000 1.160 166 L HN 0.249 nan 8.230 nan 0.000 0.494 167 E N 0.869 121.082 120.200 0.022 0.000 2.340 167 E HA 0.086 4.446 4.350 0.016 0.000 0.198 167 E C -0.033 176.561 176.600 -0.010 0.000 0.961 167 E CA 0.135 56.547 56.400 0.020 0.000 0.905 167 E CB 0.693 30.427 29.700 0.056 0.000 0.884 167 E HN 0.488 nan 8.360 nan 0.000 0.491 168 S N 0.584 116.271 115.700 -0.022 0.000 2.538 168 S HA 0.533 5.013 4.470 0.016 0.000 0.288 168 S C -1.674 172.811 174.600 -0.192 0.000 1.108 168 S CA -0.652 57.473 58.200 -0.126 0.000 0.971 168 S CB 1.640 64.828 63.200 -0.021 0.000 1.041 168 S HN 0.084 nan 8.310 nan 0.000 0.483 169 L N 4.207 125.199 121.223 -0.385 0.000 2.482 169 L HA 0.571 4.920 4.340 0.016 0.000 0.269 169 L C -2.274 174.339 176.870 -0.427 0.000 0.967 169 L CA -0.267 54.408 54.840 -0.275 0.000 0.851 169 L CB 0.881 42.854 42.059 -0.144 0.000 1.242 169 L HN 0.663 nan 8.230 nan 0.000 0.404 170 Y N 6.008 126.294 120.300 -0.024 0.000 2.334 170 Y HA 0.555 5.114 4.550 0.014 0.000 0.336 170 Y C 0.468 176.359 175.900 -0.015 0.000 0.960 170 Y CA -0.552 57.539 58.100 -0.015 0.000 1.164 170 Y CB 1.531 39.985 38.460 -0.009 0.000 1.155 170 Y HN 0.494 nan 8.280 nan 0.000 0.478 171 L N 3.120 124.400 121.223 0.095 0.000 3.267 171 L HA 0.359 4.709 4.340 0.016 0.000 0.289 171 L C 1.112 178.004 176.870 0.037 0.000 1.260 171 L CA -0.354 54.517 54.840 0.052 0.000 1.034 171 L CB 0.464 42.533 42.059 0.015 0.000 1.413 171 L HN 0.817 nan 8.230 nan 0.000 0.594 172 G N -0.573 108.258 108.800 0.052 0.000 2.614 172 G HA2 0.075 4.045 3.960 0.016 0.000 0.239 172 G HA3 0.075 4.045 3.960 0.016 0.000 0.239 172 G C 0.257 175.140 174.900 -0.028 0.000 1.240 172 G CA 0.016 45.125 45.100 0.014 0.000 0.842 172 G HN 0.591 nan 8.290 nan 0.000 0.584 173 N N 0.155 118.808 118.700 -0.077 0.000 2.714 173 N HA -0.168 4.581 4.740 0.016 0.000 0.253 173 N C -0.224 175.207 175.510 -0.132 0.000 1.024 173 N CA 1.153 54.098 53.050 -0.175 0.000 0.726 173 N CB -0.843 37.416 38.487 -0.381 0.000 0.908 173 N HN 0.569 nan 8.380 nan 0.000 0.542 174 N N -0.017 118.644 118.700 -0.066 0.000 2.966 174 N HA 0.360 5.110 4.740 0.016 0.000 0.314 174 N C -0.123 175.369 175.510 -0.030 0.000 1.397 174 N CA -0.657 52.376 53.050 -0.029 0.000 0.776 174 N CB 0.874 39.356 38.487 -0.007 0.000 1.576 174 N HN 0.086 nan 8.380 nan 0.000 0.592 175 K N 0.875 121.267 120.400 -0.012 0.000 2.965 175 K HA 0.451 4.781 4.320 0.016 0.000 0.216 175 K C -0.313 176.281 176.600 -0.008 0.000 1.164 175 K CA -0.078 56.203 56.287 -0.009 0.000 1.153 175 K CB -0.026 32.477 32.500 0.005 0.000 1.045 175 K HN 0.360 nan 8.250 nan 0.000 0.460 176 I N 1.101 121.659 120.570 -0.019 0.000 2.396 176 I HA -0.018 4.162 4.170 0.016 0.000 0.289 176 I C 0.975 177.081 176.117 -0.020 0.000 1.056 176 I CA 0.198 61.488 61.300 -0.016 0.000 1.365 176 I CB 1.366 39.354 38.000 -0.019 0.000 1.407 176 I HN 0.228 nan 8.210 nan 0.000 0.509 177 T N 2.277 116.828 114.554 -0.005 0.000 3.046 177 T HA 0.015 4.375 4.350 0.016 0.000 0.242 177 T C 0.400 175.101 174.700 0.002 0.000 1.018 177 T CA 0.331 62.434 62.100 0.005 0.000 1.131 177 T CB 0.086 68.968 68.868 0.023 0.000 0.904 177 T HN 0.479 nan 8.240 nan 0.000 0.459 178 D N 1.877 122.276 120.400 -0.001 0.000 2.427 178 D HA 0.244 4.894 4.640 0.016 0.000 0.226 178 D C 0.446 176.740 176.300 -0.011 0.000 1.076 178 D CA -0.646 53.352 54.000 -0.004 0.000 0.849 178 D CB 0.613 41.412 40.800 -0.002 0.000 1.052 178 D HN 0.399 nan 8.370 nan 0.000 0.515 179 I N 0.653 121.215 120.570 -0.014 0.000 3.884 179 I HA 0.151 4.331 4.170 0.016 0.000 0.330 179 I C 1.147 177.251 176.117 -0.022 0.000 1.451 179 I CA -0.424 60.864 61.300 -0.020 0.000 1.165 179 I CB 0.165 38.151 38.000 -0.023 0.000 1.097 179 I HN -0.004 nan 8.210 nan 0.000 0.404 180 T N 1.153 115.695 114.554 -0.020 0.000 2.653 180 T HA -0.243 4.116 4.350 0.016 0.000 0.268 180 T C 1.898 176.581 174.700 -0.029 0.000 1.035 180 T CA 2.245 64.331 62.100 -0.022 0.000 1.154 180 T CB -0.287 68.569 68.868 -0.020 0.000 0.862 180 T HN 0.414 nan 8.240 nan 0.000 0.441 181 V N 1.245 121.140 119.914 -0.032 0.000 2.759 181 V HA -0.037 4.092 4.120 0.016 0.000 0.256 181 V C 2.131 178.201 176.094 -0.041 0.000 1.080 181 V CA 1.247 63.522 62.300 -0.041 0.000 1.101 181 V CB -0.565 31.230 31.823 -0.047 0.000 0.698 181 V HN 0.514 nan 8.190 nan 0.000 0.477 182 L N 0.767 121.968 121.223 -0.036 0.000 2.353 182 L HA -0.118 4.231 4.340 0.016 0.000 0.220 182 L C 2.646 179.495 176.870 -0.036 0.000 1.133 182 L CA 1.508 56.326 54.840 -0.036 0.000 0.798 182 L CB -0.803 41.234 42.059 -0.036 0.000 0.922 182 L HN 0.603 nan 8.230 nan 0.000 0.445 183 S N -0.268 115.411 115.700 -0.034 0.000 2.440 183 S HA -0.156 4.324 4.470 0.016 0.000 0.238 183 S C 1.929 176.510 174.600 -0.032 0.000 1.010 183 S CA 0.680 58.861 58.200 -0.032 0.000 0.972 183 S CB -0.246 62.937 63.200 -0.030 0.000 0.774 183 S HN 0.415 nan 8.310 nan 0.000 0.501 184 R N 0.035 120.514 120.500 -0.035 0.000 2.300 184 R HA 0.297 4.647 4.340 0.016 0.000 0.199 184 R C -0.246 176.035 176.300 -0.031 0.000 0.920 184 R CA 0.059 56.138 56.100 -0.035 0.000 1.046 184 R CB -0.471 29.802 30.300 -0.045 0.000 0.984 184 R HN 0.364 nan 8.270 nan 0.000 0.493 185 L N 2.123 123.327 121.223 -0.031 0.000 2.648 185 L HA 0.093 4.443 4.340 0.016 0.000 0.238 185 L C 1.315 178.169 176.870 -0.026 0.000 1.316 185 L CA 0.443 55.266 54.840 -0.028 0.000 1.241 185 L CB 0.052 42.091 42.059 -0.033 0.000 1.499 185 L HN 0.043 nan 8.230 nan 0.000 0.411 186 T N -4.177 110.364 114.554 -0.022 0.000 3.215 186 T HA 0.011 4.370 4.350 0.016 0.000 0.254 186 T C 1.197 175.887 174.700 -0.016 0.000 1.149 186 T CA 0.455 62.543 62.100 -0.020 0.000 1.042 186 T CB -0.153 68.704 68.868 -0.018 0.000 0.966 186 T HN 0.339 nan 8.240 nan 0.000 0.534 187 K N 0.555 120.947 120.400 -0.013 0.000 2.358 187 K HA 0.325 4.655 4.320 0.016 0.000 0.200 187 K C 0.226 176.820 176.600 -0.009 0.000 1.030 187 K CA -0.257 56.026 56.287 -0.007 0.000 1.097 187 K CB 0.448 32.948 32.500 0.000 0.000 0.862 187 K HN 0.396 nan 8.250 nan 0.000 0.534 188 L N 2.863 124.074 121.223 -0.021 0.000 2.499 188 L HA -0.077 4.273 4.340 0.016 0.000 0.273 188 L C 1.140 177.993 176.870 -0.028 0.000 1.195 188 L CA 0.179 55.000 54.840 -0.032 0.000 0.882 188 L CB 0.320 42.349 42.059 -0.050 0.000 1.133 188 L HN 0.254 nan 8.230 nan 0.000 0.483 189 D N -1.027 119.359 120.400 -0.023 0.000 2.422 189 D HA -0.001 4.648 4.640 0.016 0.000 0.218 189 D C 0.186 176.473 176.300 -0.023 0.000 1.047 189 D CA 0.097 54.087 54.000 -0.016 0.000 0.885 189 D CB 0.444 41.246 40.800 0.004 0.000 1.035 189 D HN 0.348 nan 8.370 nan 0.000 0.502 190 T N 0.777 115.306 114.554 -0.042 0.000 2.809 190 T HA 0.536 4.896 4.350 0.016 0.000 0.284 190 T C -1.343 173.267 174.700 -0.150 0.000 0.992 190 T CA -0.650 61.419 62.100 -0.051 0.000 0.957 190 T CB 1.739 70.592 68.868 -0.025 0.000 0.942 190 T HN 0.108 nan 8.240 nan 0.000 0.439 191 L N 3.109 124.286 121.223 -0.076 0.000 2.404 191 L HA 0.742 5.091 4.340 0.016 0.000 0.272 191 L C -0.553 176.340 176.870 0.038 0.000 0.980 191 L CA -0.319 54.464 54.840 -0.095 0.000 0.836 191 L CB 2.045 44.063 42.059 -0.068 0.000 1.238 191 L HN 0.574 nan 8.230 nan 0.000 0.408 192 S N 5.329 121.023 115.700 -0.011 0.000 2.433 192 S HA 0.659 5.138 4.470 0.016 0.000 0.310 192 S C 0.032 174.669 174.600 0.062 0.000 1.097 192 S CA -0.487 57.787 58.200 0.122 0.000 1.103 192 S CB 0.548 63.812 63.200 0.107 0.000 0.992 192 S HN 0.742 nan 8.310 nan 0.000 0.469 193 L N 4.228 125.493 121.223 0.070 0.000 3.267 193 L HA 0.315 4.664 4.340 0.016 0.000 0.289 193 L C 0.770 177.653 176.870 0.022 0.000 1.260 193 L CA -0.314 54.542 54.840 0.026 0.000 1.034 193 L CB 0.210 42.270 42.059 0.001 0.000 1.413 193 L HN 0.724 nan 8.230 nan 0.000 0.594 194 E N -0.196 120.034 120.200 0.050 0.000 2.404 194 E HA -0.088 4.272 4.350 0.016 0.000 0.261 194 E C -0.274 176.328 176.600 0.002 0.000 1.074 194 E CA -0.272 56.153 56.400 0.041 0.000 0.917 194 E CB 0.588 30.337 29.700 0.082 0.000 0.965 194 E HN 0.066 nan 8.360 nan 0.000 0.433 195 D N 1.081 121.476 120.400 -0.008 0.000 2.699 195 D HA -0.154 4.496 4.640 0.016 0.000 0.239 195 D C -0.963 175.296 176.300 -0.069 0.000 1.136 195 D CA 0.635 54.613 54.000 -0.037 0.000 0.668 195 D CB -1.056 39.722 40.800 -0.037 0.000 1.060 195 D HN 0.591 nan 8.370 nan 0.000 0.429 196 N N -0.426 118.219 118.700 -0.092 0.000 3.312 196 N HA 0.357 5.107 4.740 0.016 0.000 0.361 196 N C 0.224 175.611 175.510 -0.206 0.000 1.476 196 N CA -0.356 52.630 53.050 -0.108 0.000 0.669 196 N CB 0.468 38.910 38.487 -0.075 0.000 1.629 196 N HN 0.073 nan 8.380 nan 0.000 0.612 197 Q N 0.633 120.314 119.800 -0.197 0.000 2.158 197 Q HA 0.444 4.794 4.340 0.016 0.000 0.306 197 Q C -0.724 175.156 176.000 -0.199 0.000 0.878 197 Q CA -0.101 55.521 55.803 -0.301 0.000 1.136 197 Q CB 0.574 29.286 28.738 -0.044 0.000 1.253 197 Q HN 0.411 nan 8.270 nan 0.000 0.441 198 I N 0.640 121.095 120.570 -0.192 0.000 2.428 198 I HA 0.087 4.266 4.170 0.016 0.000 0.289 198 I C 1.111 177.226 176.117 -0.004 0.000 1.019 198 I CA 0.092 61.354 61.300 -0.062 0.000 1.351 198 I CB 1.520 39.491 38.000 -0.049 0.000 1.412 198 I HN 0.182 nan 8.210 nan 0.000 0.513 199 S N 1.489 117.223 115.700 0.057 0.000 2.663 199 S HA 0.101 4.580 4.470 0.016 0.000 0.247 199 S C 0.217 174.846 174.600 0.049 0.000 1.074 199 S CA -0.350 57.904 58.200 0.089 0.000 0.955 199 S CB 0.145 63.421 63.200 0.127 0.000 0.901 199 S HN 0.643 nan 8.310 nan 0.000 0.505 200 D N 2.429 122.845 120.400 0.028 0.000 2.396 200 D HA 0.335 4.985 4.640 0.016 0.000 0.225 200 D C 0.672 176.968 176.300 -0.006 0.000 1.121 200 D CA -0.618 53.389 54.000 0.010 0.000 0.853 200 D CB 0.669 41.475 40.800 0.009 0.000 1.043 200 D HN 0.531 nan 8.370 nan 0.000 0.500 201 I N 1.050 121.610 120.570 -0.016 0.000 3.914 201 I HA 0.148 4.327 4.170 0.016 0.000 0.333 201 I C 0.761 176.856 176.117 -0.037 0.000 1.449 201 I CA -0.403 60.878 61.300 -0.031 0.000 1.135 201 I CB 0.439 38.412 38.000 -0.046 0.000 1.073 201 I HN 0.088 nan 8.210 nan 0.000 0.401 202 V N 2.488 122.385 119.914 -0.029 0.000 2.392 202 V HA -0.105 4.025 4.120 0.016 0.000 0.249 202 V C 0.032 176.108 176.094 -0.029 0.000 1.059 202 V CA 2.122 64.404 62.300 -0.029 0.000 1.051 202 V CB -1.744 30.066 31.823 -0.022 0.000 0.658 202 V HN 0.417 nan 8.190 nan 0.000 0.455 203 P HA -0.134 nan 4.420 nan 0.000 0.220 203 P C 1.477 178.758 177.300 -0.033 0.000 1.144 203 P CA 1.306 64.389 63.100 -0.028 0.000 0.800 203 P CB -0.091 31.593 31.700 -0.026 0.000 0.772 204 L N -2.261 118.940 121.223 -0.037 0.000 2.591 204 L HA 0.140 4.489 4.340 0.016 0.000 0.228 204 L C 2.221 179.064 176.870 -0.044 0.000 1.133 204 L CA 0.298 55.112 54.840 -0.043 0.000 0.880 204 L CB -0.738 41.291 42.059 -0.050 0.000 1.033 204 L HN -0.076 nan 8.230 nan 0.000 0.450 205 A N 0.692 123.487 122.820 -0.041 0.000 1.972 205 A HA -0.098 4.231 4.320 0.016 0.000 0.219 205 A C 2.211 179.773 177.584 -0.036 0.000 1.169 205 A CA 1.713 53.726 52.037 -0.040 0.000 0.635 205 A CB -0.733 18.246 19.000 -0.036 0.000 0.810 205 A HN 0.424 nan 8.150 nan 0.000 0.446 206 G N -1.137 107.644 108.800 -0.032 0.000 3.042 206 G HA2 0.337 4.307 3.960 0.016 0.000 0.212 206 G HA3 0.337 4.307 3.960 0.016 0.000 0.212 206 G C 0.585 175.468 174.900 -0.029 0.000 1.166 206 G CA -0.243 44.840 45.100 -0.029 0.000 0.767 206 G HN 0.383 nan 8.290 nan 0.000 0.546 207 L N 2.795 123.998 121.223 -0.034 0.000 2.583 207 L HA 0.137 4.487 4.340 0.016 0.000 0.239 207 L C 1.970 178.819 176.870 -0.035 0.000 1.347 207 L CA -0.046 54.773 54.840 -0.035 0.000 1.246 207 L CB -0.213 41.822 42.059 -0.040 0.000 1.496 207 L HN 0.205 nan 8.230 nan 0.000 0.413 208 T N -4.370 110.166 114.554 -0.030 0.000 3.160 208 T HA -0.107 4.252 4.350 0.016 0.000 0.257 208 T C 1.541 176.225 174.700 -0.027 0.000 1.147 208 T CA 0.359 62.441 62.100 -0.030 0.000 1.064 208 T CB 0.036 68.889 68.868 -0.025 0.000 0.949 208 T HN 0.322 nan 8.240 nan 0.000 0.526 209 K N 0.311 120.697 120.400 -0.025 0.000 2.459 209 K HA 0.245 4.574 4.320 0.016 0.000 0.193 209 K C 0.391 176.976 176.600 -0.025 0.000 1.030 209 K CA -0.192 56.083 56.287 -0.020 0.000 1.026 209 K CB -0.175 32.316 32.500 -0.015 0.000 0.809 209 K HN 0.437 nan 8.250 nan 0.000 0.504 210 L N 1.730 122.932 121.223 -0.035 0.000 2.499 210 L HA -0.074 4.275 4.340 0.016 0.000 0.273 210 L C 1.231 178.073 176.870 -0.047 0.000 1.195 210 L CA 0.453 55.266 54.840 -0.044 0.000 0.882 210 L CB 0.744 42.769 42.059 -0.058 0.000 1.133 210 L HN 0.253 nan 8.230 nan 0.000 0.483 211 Q N 1.594 121.368 119.800 -0.043 0.000 2.422 211 Q HA 0.194 4.543 4.340 0.016 0.000 0.255 211 Q C -0.386 175.571 176.000 -0.071 0.000 0.864 211 Q CA 0.168 55.945 55.803 -0.043 0.000 0.968 211 Q CB 0.879 29.607 28.738 -0.016 0.000 1.130 211 Q HN 0.615 nan 8.270 nan 0.000 0.556 212 N N 1.287 119.943 118.700 -0.073 0.000 2.491 212 N HA 0.311 5.060 4.740 0.016 0.000 0.274 212 N C -1.743 173.642 175.510 -0.207 0.000 1.023 212 N CA -0.258 52.705 53.050 -0.144 0.000 0.902 212 N CB 2.372 40.890 38.487 0.052 0.000 1.267 212 N HN -0.001 nan 8.380 nan 0.000 0.503 213 L N 3.204 124.191 121.223 -0.394 0.000 2.343 213 L HA 0.483 4.833 4.340 0.016 0.000 0.278 213 L C -1.718 174.876 176.870 -0.460 0.000 0.996 213 L CA -0.771 53.897 54.840 -0.287 0.000 0.831 213 L CB 0.513 42.458 42.059 -0.190 0.000 1.232 213 L HN 0.319 nan 8.230 nan 0.000 0.413 214 Y N 5.999 126.264 120.300 -0.059 0.000 2.342 214 Y HA 0.489 5.046 4.550 0.011 0.000 0.338 214 Y C 0.523 176.382 175.900 -0.069 0.000 0.965 214 Y CA -0.597 57.465 58.100 -0.062 0.000 1.159 214 Y CB 1.373 39.828 38.460 -0.008 0.000 1.157 214 Y HN 0.499 nan 8.280 nan 0.000 0.486 215 L N 2.057 123.276 121.223 -0.006 0.000 3.135 215 L HA 0.176 4.526 4.340 0.016 0.000 0.279 215 L C 0.435 177.291 176.870 -0.023 0.000 1.200 215 L CA -0.179 54.648 54.840 -0.022 0.000 1.016 215 L CB 0.382 42.407 42.059 -0.056 0.000 1.391 215 L HN 0.591 nan 8.230 nan 0.000 0.588 216 S N 0.162 115.839 115.700 -0.039 0.000 2.579 216 S HA 0.181 4.661 4.470 0.016 0.000 0.275 216 S C 0.460 175.100 174.600 0.067 0.000 1.345 216 S CA -0.377 57.821 58.200 -0.003 0.000 1.031 216 S CB 0.691 63.900 63.200 0.014 0.000 0.892 216 S HN 0.348 nan 8.310 nan 0.000 0.529 217 K N 0.557 121.012 120.400 0.091 0.000 3.239 217 K HA -0.149 4.180 4.320 0.016 0.000 0.270 217 K C -0.330 176.256 176.600 -0.023 0.000 1.049 217 K CA 0.544 56.863 56.287 0.053 0.000 0.769 217 K CB -1.906 30.631 32.500 0.062 0.000 1.305 217 K HN 0.669 nan 8.250 nan 0.000 0.469 218 N N -0.294 118.386 118.700 -0.033 0.000 3.255 218 N HA 0.321 5.071 4.740 0.016 0.000 0.359 218 N C -0.296 175.160 175.510 -0.089 0.000 1.463 218 N CA -0.651 52.299 53.050 -0.167 0.000 0.695 218 N CB 0.691 39.119 38.487 -0.098 0.000 1.581 218 N HN 0.170 nan 8.380 nan 0.000 0.622 219 H N 0.537 119.636 119.070 0.049 0.000 2.505 219 H HA 0.436 5.001 4.556 0.016 0.000 0.260 219 H C -0.371 175.011 175.328 0.091 0.000 1.232 219 H CA -0.123 55.959 56.048 0.057 0.000 0.991 219 H CB -0.138 29.645 29.762 0.035 0.000 1.729 219 H HN 0.267 nan 8.280 nan 0.000 0.561 220 I N 1.760 122.465 120.570 0.225 0.000 2.312 220 I HA 0.041 4.221 4.170 0.016 0.000 0.291 220 I C 0.978 177.307 176.117 0.354 0.000 1.031 220 I CA -0.032 61.403 61.300 0.226 0.000 1.293 220 I CB 1.236 39.347 38.000 0.185 0.000 1.403 220 I HN 0.174 nan 8.210 nan 0.000 0.484 221 S N 2.098 117.950 115.700 0.253 0.000 2.603 221 S HA 0.159 4.639 4.470 0.016 0.000 0.232 221 S C 0.069 174.784 174.600 0.192 0.000 1.016 221 S CA -0.394 57.948 58.200 0.238 0.000 0.976 221 S CB 0.258 63.517 63.200 0.098 0.000 0.921 221 S HN 0.630 nan 8.310 nan 0.000 0.516 222 D N 1.055 121.509 120.400 0.089 0.000 2.473 222 D HA 0.367 5.017 4.640 0.016 0.000 0.253 222 D C 0.201 176.423 176.300 -0.130 0.000 1.233 222 D CA -0.432 53.557 54.000 -0.017 0.000 0.908 222 D CB 1.214 42.014 40.800 -0.001 0.000 1.170 222 D HN 0.172 nan 8.370 nan 0.000 0.558 223 L N 3.362 124.432 121.223 -0.255 0.000 2.607 223 L HA 0.225 4.575 4.340 0.016 0.000 0.228 223 L C 2.265 179.024 176.870 -0.186 0.000 1.123 223 L CA -0.144 54.503 54.840 -0.322 0.000 0.890 223 L CB 0.165 41.894 42.059 -0.550 0.000 1.103 223 L HN 0.205 nan 8.230 nan 0.000 0.468 224 R N 0.841 121.268 120.500 -0.122 0.000 2.103 224 R HA -0.177 4.172 4.340 0.016 0.000 0.242 224 R C 2.185 178.441 176.300 -0.074 0.000 1.142 224 R CA 1.665 57.715 56.100 -0.082 0.000 0.960 224 R CB -0.360 29.909 30.300 -0.053 0.000 0.858 224 R HN 0.335 nan 8.270 nan 0.000 0.439 225 A N 0.602 123.379 122.820 -0.073 0.000 2.235 225 A HA 0.036 4.366 4.320 0.016 0.000 0.208 225 A C 1.752 179.294 177.584 -0.069 0.000 1.172 225 A CA 0.544 52.545 52.037 -0.061 0.000 0.786 225 A CB -0.151 18.819 19.000 -0.050 0.000 0.804 225 A HN 0.176 nan 8.150 nan 0.000 0.479 226 L N -1.190 119.979 121.223 -0.090 0.000 2.591 226 L HA 0.070 4.420 4.340 0.016 0.000 0.228 226 L C 2.541 179.362 176.870 -0.082 0.000 1.133 226 L CA 0.445 55.228 54.840 -0.094 0.000 0.880 226 L CB -0.266 41.718 42.059 -0.125 0.000 1.033 226 L HN 0.404 nan 8.230 nan 0.000 0.450 227 A N 0.556 123.333 122.820 -0.072 0.000 2.019 227 A HA -0.069 4.261 4.320 0.016 0.000 0.219 227 A C 2.150 179.705 177.584 -0.048 0.000 1.164 227 A CA 1.595 53.597 52.037 -0.059 0.000 0.644 227 A CB -0.583 18.387 19.000 -0.050 0.000 0.805 227 A HN 0.424 nan 8.150 nan 0.000 0.449 228 G N -1.101 107.671 108.800 -0.046 0.000 3.088 228 G HA2 0.358 4.328 3.960 0.016 0.000 0.217 228 G HA3 0.358 4.328 3.960 0.016 0.000 0.217 228 G C 0.476 175.352 174.900 -0.040 0.000 1.159 228 G CA -0.294 44.783 45.100 -0.038 0.000 0.760 228 G HN 0.372 nan 8.290 nan 0.000 0.550 229 L N 1.027 122.221 121.223 -0.048 0.000 2.480 229 L HA 0.256 4.605 4.340 0.016 0.000 0.243 229 L C 1.256 178.098 176.870 -0.047 0.000 1.315 229 L CA -0.140 54.669 54.840 -0.050 0.000 1.231 229 L CB 0.429 42.450 42.059 -0.063 0.000 1.444 229 L HN 0.090 nan 8.230 nan 0.000 0.409 230 K N 0.292 120.669 120.400 -0.037 0.000 2.487 230 K HA 0.038 4.367 4.320 0.016 0.000 0.192 230 K C 0.793 177.375 176.600 -0.029 0.000 1.027 230 K CA 0.124 56.392 56.287 -0.032 0.000 1.054 230 K CB 0.257 32.742 32.500 -0.025 0.000 0.824 230 K HN 0.404 nan 8.250 nan 0.000 0.510 231 N N 0.603 119.285 118.700 -0.031 0.000 2.280 231 N HA 0.070 4.820 4.740 0.016 0.000 0.192 231 N C -0.079 175.410 175.510 -0.035 0.000 1.109 231 N CA 0.100 53.133 53.050 -0.028 0.000 0.855 231 N CB 0.247 38.720 38.487 -0.023 0.000 0.974 231 N HN 0.074 nan 8.380 nan 0.000 0.482 232 L N 0.880 122.075 121.223 -0.048 0.000 2.540 232 L HA -0.035 4.315 4.340 0.016 0.000 0.276 232 L C 0.803 177.641 176.870 -0.053 0.000 1.212 232 L CA 0.429 55.231 54.840 -0.063 0.000 0.893 232 L CB 0.597 42.607 42.059 -0.082 0.000 1.138 232 L HN 0.063 nan 8.230 nan 0.000 0.491 233 D N 1.531 121.897 120.400 -0.056 0.000 2.514 233 D HA 0.126 4.775 4.640 0.016 0.000 0.249 233 D C -0.139 176.126 176.300 -0.058 0.000 1.036 233 D CA 0.678 54.654 54.000 -0.041 0.000 0.911 233 D CB 1.003 41.791 40.800 -0.020 0.000 1.145 233 D HN 0.178 nan 8.370 nan 0.000 0.495 234 V N 2.123 121.974 119.914 -0.105 0.000 2.483 234 V HA 0.419 4.548 4.120 0.016 0.000 0.297 234 V C -0.992 174.933 176.094 -0.282 0.000 1.027 234 V CA -0.802 61.400 62.300 -0.164 0.000 0.855 234 V CB 2.516 34.239 31.823 -0.167 0.000 0.995 234 V HN -0.035 nan 8.190 nan 0.000 0.424 235 L N 4.649 125.725 121.223 -0.245 0.000 2.436 235 L HA 0.689 5.038 4.340 0.016 0.000 0.268 235 L C -0.637 176.065 176.870 -0.281 0.000 0.974 235 L CA 0.072 54.745 54.840 -0.279 0.000 0.826 235 L CB 2.178 44.125 42.059 -0.187 0.000 1.291 235 L HN 0.700 nan 8.230 nan 0.000 0.406 236 E N 5.582 125.567 120.200 -0.358 0.000 2.199 236 E HA 0.491 4.851 4.350 0.016 0.000 0.265 236 E C -0.643 175.661 176.600 -0.493 0.000 0.882 236 E CA -0.364 55.733 56.400 -0.505 0.000 0.759 236 E CB 2.093 31.520 29.700 -0.454 0.000 1.148 236 E HN 0.661 nan 8.360 nan 0.000 0.412 237 L N 3.489 124.370 121.223 -0.570 0.000 3.510 237 L HA 0.246 4.596 4.340 0.016 0.000 0.324 237 L C -0.655 176.181 176.870 -0.055 0.000 1.307 237 L CA -0.359 54.362 54.840 -0.197 0.000 1.011 237 L CB 0.128 42.197 42.059 0.016 0.000 1.422 237 L HN 0.422 nan 8.230 nan 0.000 0.617 238 F N -2.048 117.970 119.950 0.113 0.000 2.370 238 F HA 0.578 5.114 4.527 0.015 0.000 0.319 238 F C 1.376 177.215 175.800 0.064 0.000 1.129 238 F CA -1.576 56.493 58.000 0.115 0.000 1.109 238 F CB 0.216 39.293 39.000 0.128 0.000 1.262 238 F HN -0.009 nan 8.300 nan 0.000 0.534 239 S N -0.206 115.644 115.700 0.251 0.000 3.749 239 S HA -0.182 4.297 4.470 0.016 0.000 0.348 239 S C -0.219 174.355 174.600 -0.043 0.000 1.045 239 S CA 0.188 58.399 58.200 0.019 0.000 1.051 239 S CB -1.730 61.563 63.200 0.155 0.000 0.898 239 S HN 0.695 nan 8.310 nan 0.000 0.472 240 Q N 1.318 121.051 119.800 -0.112 0.000 2.352 240 Q HA 0.325 4.674 4.340 0.016 0.000 0.260 240 Q C 0.449 176.414 176.000 -0.058 0.000 0.976 240 Q CA 0.476 56.277 55.803 -0.003 0.000 0.881 240 Q CB 0.444 29.259 28.738 0.129 0.000 1.235 240 Q HN 0.433 nan 8.270 nan 0.000 0.419 241 E N 1.051 121.299 120.200 0.081 0.000 2.218 241 E HA 0.256 4.615 4.350 0.016 0.000 0.263 241 E C -1.182 175.448 176.600 0.050 0.000 0.879 241 E CA -0.409 56.012 56.400 0.034 0.000 0.762 241 E CB 2.070 31.802 29.700 0.054 0.000 1.166 241 E HN 0.504 nan 8.360 nan 0.000 0.415 242 C N 4.724 123.993 119.300 -0.051 0.000 2.316 242 C HA 0.467 4.936 4.460 0.016 0.000 0.324 242 C C -0.709 174.195 174.990 -0.143 0.000 1.226 242 C CA -0.648 58.310 59.018 -0.101 0.000 1.450 242 C CB -0.425 27.310 27.740 -0.010 0.000 2.123 242 C HN 0.607 nan 8.230 nan 0.000 0.454 243 L N 7.410 128.518 121.223 -0.191 0.000 2.264 243 L HA 0.497 4.846 4.340 0.016 0.000 0.287 243 L C 0.015 176.822 176.870 -0.105 0.000 1.039 243 L CA 0.381 55.136 54.840 -0.143 0.000 0.829 243 L CB 0.176 42.147 42.059 -0.147 0.000 1.211 243 L HN 0.656 nan 8.230 nan 0.000 0.427 244 N N 3.435 122.093 118.700 -0.070 0.000 2.415 244 N HA 0.044 4.793 4.740 0.016 0.000 0.248 244 N C -0.181 175.311 175.510 -0.031 0.000 1.271 244 N CA -0.012 53.018 53.050 -0.034 0.000 0.913 244 N CB 0.535 39.019 38.487 -0.005 0.000 1.129 244 N HN 0.482 nan 8.380 nan 0.000 0.444 245 K N 1.243 121.635 120.400 -0.014 0.000 2.382 245 K HA 0.140 4.469 4.320 0.016 0.000 0.275 245 K C -2.217 174.382 176.600 -0.002 0.000 1.009 245 K CA -1.110 55.172 56.287 -0.008 0.000 0.970 245 K CB 0.171 32.672 32.500 0.001 0.000 0.934 245 K HN 0.279 nan 8.250 nan 0.000 0.479 246 P HA -0.002 nan 4.420 nan 0.000 0.267 246 P C -0.629 176.681 177.300 0.017 0.000 1.200 246 P CA 0.124 63.227 63.100 0.006 0.000 0.772 246 P CB 0.347 32.055 31.700 0.013 0.000 0.855 247 I N -1.371 119.213 120.570 0.023 0.000 3.108 247 I HA 0.560 4.740 4.170 0.016 0.000 0.312 247 I C -0.394 175.754 176.117 0.052 0.000 1.095 247 I CA -1.347 59.972 61.300 0.033 0.000 1.000 247 I CB 1.809 39.828 38.000 0.032 0.000 1.229 247 I HN -0.000 nan 8.210 nan 0.000 0.454 248 N N 2.116 120.848 118.700 0.054 0.000 2.518 248 N HA 0.095 4.845 4.740 0.016 0.000 0.266 248 N C -0.429 175.144 175.510 0.106 0.000 1.196 248 N CA -0.088 53.011 53.050 0.081 0.000 0.947 248 N CB 0.232 38.751 38.487 0.052 0.000 1.098 248 N HN 0.642 nan 8.380 nan 0.000 0.450 249 H N 1.517 120.642 119.070 0.093 0.000 2.790 249 H HA 0.100 4.665 4.556 0.016 0.000 0.358 249 H C -0.511 174.862 175.328 0.076 0.000 1.103 249 H CA 0.307 56.417 56.048 0.102 0.000 1.426 249 H CB 0.776 30.700 29.762 0.270 0.000 1.424 249 H HN 0.598 nan 8.280 nan 0.000 0.599 250 Q N 1.981 121.325 119.800 -0.761 0.000 2.702 250 Q HA 0.232 4.581 4.340 0.016 0.000 0.289 250 Q C 0.022 175.721 176.000 -0.501 0.000 0.923 250 Q CA -0.785 54.665 55.803 -0.588 0.000 0.787 250 Q CB 0.840 29.459 28.738 -0.197 0.000 1.476 250 Q HN 0.470 nan 8.270 nan 0.000 0.402 251 S N 0.397 115.936 115.700 -0.269 0.000 2.359 251 S HA -0.115 4.365 4.470 0.016 0.000 0.223 251 S C 0.389 174.978 174.600 -0.018 0.000 1.039 251 S CA 1.901 60.015 58.200 -0.144 0.000 1.042 251 S CB -0.370 62.809 63.200 -0.034 0.000 0.915 251 S HN 0.558 nan 8.310 nan 0.000 0.439 252 N N 1.415 120.139 118.700 0.039 0.000 3.105 252 N HA 0.394 5.143 4.740 0.016 0.000 0.256 252 N C -1.119 174.450 175.510 0.099 0.000 1.174 252 N CA -0.129 52.987 53.050 0.111 0.000 1.030 252 N CB 0.430 38.977 38.487 0.100 0.000 1.305 252 N HN 0.167 nan 8.380 nan 0.000 0.509 253 L N 1.613 122.923 121.223 0.145 0.000 2.367 253 L HA 0.348 4.697 4.340 0.016 0.000 0.275 253 L C -0.656 176.388 176.870 0.291 0.000 1.129 253 L CA -0.039 54.904 54.840 0.172 0.000 0.839 253 L CB 0.654 42.801 42.059 0.146 0.000 1.133 253 L HN 0.083 nan 8.230 nan 0.000 0.453 254 V N 5.854 125.897 119.914 0.216 0.000 2.487 254 V HA 0.529 4.658 4.120 0.016 0.000 0.298 254 V C -0.635 175.599 176.094 0.233 0.000 1.028 254 V CA -0.646 61.783 62.300 0.216 0.000 0.860 254 V CB 1.909 33.799 31.823 0.113 0.000 0.991 254 V HN 0.475 nan 8.190 nan 0.000 0.427 255 V N 7.108 127.211 119.914 0.316 0.000 2.525 255 V HA 0.469 4.598 4.120 0.016 0.000 0.299 255 V C -2.358 173.878 176.094 0.238 0.000 1.034 255 V CA -1.799 60.679 62.300 0.297 0.000 0.863 255 V CB 2.673 34.759 31.823 0.439 0.000 0.999 255 V HN 0.731 nan 8.190 nan 0.000 0.423 256 P HA 0.131 nan 4.420 nan 0.000 0.275 256 P C -0.770 176.642 177.300 0.187 0.000 1.227 256 P CA -0.251 62.933 63.100 0.140 0.000 0.781 256 P CB 0.703 32.465 31.700 0.104 0.000 0.906 257 N N 1.805 120.604 118.700 0.165 0.000 2.458 257 N HA 0.145 4.894 4.740 0.016 0.000 0.270 257 N C 0.499 176.095 175.510 0.144 0.000 1.102 257 N CA 0.023 53.180 53.050 0.179 0.000 0.967 257 N CB 0.150 38.733 38.487 0.160 0.000 1.078 257 N HN 0.368 nan 8.380 nan 0.000 0.471 258 T N -0.781 113.858 114.554 0.141 0.000 3.170 258 T HA 0.188 4.548 4.350 0.016 0.000 0.288 258 T C -0.041 174.684 174.700 0.042 0.000 0.992 258 T CA -0.381 61.770 62.100 0.085 0.000 0.909 258 T CB -0.574 68.344 68.868 0.084 0.000 1.133 258 T HN 0.084 nan 8.240 nan 0.000 0.530 259 V N 2.632 122.546 119.914 -0.001 0.000 2.439 259 V HA 0.345 4.474 4.120 0.016 0.000 0.271 259 V C 0.127 176.197 176.094 -0.040 0.000 1.040 259 V CA -0.191 62.028 62.300 -0.135 0.000 1.002 259 V CB 0.153 31.669 31.823 -0.512 0.000 1.000 259 V HN 0.380 nan 8.190 nan 0.000 0.477 260 K N 3.884 124.301 120.400 0.029 0.000 2.270 260 K HA 0.392 4.722 4.320 0.016 0.000 0.255 260 K C -0.099 176.517 176.600 0.027 0.000 0.936 260 K CA -0.816 55.489 56.287 0.030 0.000 0.809 260 K CB 1.746 34.251 32.500 0.008 0.000 1.131 260 K HN 0.562 nan 8.250 nan 0.000 0.427 261 N N 0.515 119.229 118.700 0.023 0.000 2.347 261 N HA 0.008 4.758 4.740 0.016 0.000 0.253 261 N C 1.088 176.548 175.510 -0.083 0.000 1.274 261 N CA 0.362 53.400 53.050 -0.020 0.000 0.941 261 N CB 1.048 39.556 38.487 0.034 0.000 1.200 261 N HN 0.671 nan 8.380 nan 0.000 0.514 262 T N -1.820 112.670 114.554 -0.107 0.000 2.833 262 T HA -0.199 4.161 4.350 0.016 0.000 0.269 262 T C 1.043 175.709 174.700 -0.057 0.000 1.054 262 T CA 1.570 63.610 62.100 -0.100 0.000 1.135 262 T CB -0.288 68.523 68.868 -0.095 0.000 0.869 262 T HN 0.679 nan 8.240 nan 0.000 0.466 263 D N 1.126 121.506 120.400 -0.034 0.000 2.355 263 D HA 0.179 4.829 4.640 0.016 0.000 0.218 263 D C 1.714 178.006 176.300 -0.013 0.000 1.004 263 D CA 0.821 54.809 54.000 -0.019 0.000 0.880 263 D CB -0.644 40.152 40.800 -0.007 0.000 0.911 263 D HN 0.681 nan 8.370 nan 0.000 0.528 264 G N 0.210 109.001 108.800 -0.015 0.000 2.195 264 G HA2 -0.250 3.719 3.960 0.016 0.000 0.224 264 G HA3 -0.250 3.719 3.960 0.016 0.000 0.224 264 G C 0.318 175.221 174.900 0.006 0.000 0.990 264 G CA 0.279 45.375 45.100 -0.008 0.000 0.639 264 G HN 0.760 nan 8.290 nan 0.000 0.514 265 S N 0.536 116.244 115.700 0.014 0.000 2.584 265 S HA 0.729 5.208 4.470 0.016 0.000 0.273 265 S C 0.532 175.155 174.600 0.039 0.000 1.311 265 S CA -0.797 57.419 58.200 0.027 0.000 1.034 265 S CB 1.890 65.108 63.200 0.031 0.000 0.939 265 S HN 0.603 nan 8.310 nan 0.000 0.513 266 L N 2.230 123.483 121.223 0.051 0.000 2.485 266 L HA 0.184 4.533 4.340 0.016 0.000 0.275 266 L C -0.330 176.571 176.870 0.052 0.000 1.207 266 L CA -0.525 54.352 54.840 0.061 0.000 0.855 266 L CB 0.481 42.605 42.059 0.108 0.000 1.114 266 L HN 0.521 nan 8.230 nan 0.000 0.485 267 V N 2.394 122.315 119.914 0.012 0.000 2.385 267 V HA 0.110 4.240 4.120 0.016 0.000 0.269 267 V C 0.446 176.481 176.094 -0.099 0.000 1.043 267 V CA -0.603 61.695 62.300 -0.005 0.000 0.906 267 V CB 0.959 32.767 31.823 -0.024 0.000 0.995 267 V HN 0.756 nan 8.190 nan 0.000 0.467 268 T N 8.536 123.028 114.554 -0.102 0.000 2.888 268 T HA 0.178 4.538 4.350 0.016 0.000 0.301 268 T C -2.149 172.375 174.700 -0.293 0.000 1.001 268 T CA -0.469 61.432 62.100 -0.332 0.000 1.147 268 T CB 0.576 69.380 68.868 -0.106 0.000 0.931 268 T HN 0.478 nan 8.240 nan 0.000 0.541 269 P HA 0.134 nan 4.420 nan 0.000 0.267 269 P C 0.600 177.866 177.300 -0.057 0.000 1.200 269 P CA -0.024 62.966 63.100 -0.183 0.000 0.772 269 P CB 0.697 32.160 31.700 -0.395 0.000 0.855 270 E N 1.726 121.971 120.200 0.076 0.000 2.127 270 E HA 0.181 4.541 4.350 0.016 0.000 0.191 270 E C 0.210 176.838 176.600 0.048 0.000 0.964 270 E CA 0.830 57.267 56.400 0.061 0.000 0.832 270 E CB 0.229 29.991 29.700 0.104 0.000 0.790 270 E HN 0.369 nan 8.360 nan 0.000 0.465 271 I N 1.177 121.801 120.570 0.090 0.000 2.569 271 I HA 0.357 4.537 4.170 0.016 0.000 0.290 271 I C -0.880 175.325 176.117 0.147 0.000 1.088 271 I CA -0.700 60.653 61.300 0.088 0.000 1.047 271 I CB 2.249 40.298 38.000 0.081 0.000 1.237 271 I HN -0.123 nan 8.210 nan 0.000 0.421 272 I N 4.099 124.741 120.570 0.120 0.000 2.465 272 I HA 0.287 4.467 4.170 0.016 0.000 0.291 272 I C 0.483 176.732 176.117 0.220 0.000 1.014 272 I CA -0.545 60.867 61.300 0.186 0.000 1.093 272 I CB 2.252 40.257 38.000 0.007 0.000 1.267 272 I HN 0.641 nan 8.210 nan 0.000 0.431 273 S N 3.545 119.455 115.700 0.350 0.000 2.593 273 S HA 0.139 4.618 4.470 0.016 0.000 0.269 273 S C 0.298 175.139 174.600 0.402 0.000 1.334 273 S CA -0.345 58.034 58.200 0.298 0.000 1.015 273 S CB 0.771 64.110 63.200 0.232 0.000 0.912 273 S HN 0.815 nan 8.310 nan 0.000 0.541 274 D N 0.594 121.144 120.400 0.250 0.000 2.772 274 D HA -0.144 4.506 4.640 0.016 0.000 0.233 274 D C -0.544 175.920 176.300 0.273 0.000 1.143 274 D CA 1.129 55.279 54.000 0.250 0.000 0.700 274 D CB -1.651 39.302 40.800 0.254 0.000 1.076 274 D HN 0.821 nan 8.370 nan 0.000 0.430 275 D N -1.403 119.099 120.400 0.170 0.000 2.811 275 D HA -0.170 4.479 4.640 0.016 0.000 0.231 275 D C 1.082 177.393 176.300 0.019 0.000 1.157 275 D CA 1.615 55.669 54.000 0.090 0.000 0.716 275 D CB -1.315 39.535 40.800 0.084 0.000 1.077 275 D HN 0.630 nan 8.370 nan 0.000 0.428 276 G N 0.228 108.975 108.800 -0.089 0.000 2.653 276 G HA2 0.447 4.417 3.960 0.016 0.000 0.265 276 G HA3 0.447 4.417 3.960 0.016 0.000 0.265 276 G C 0.176 174.856 174.900 -0.368 0.000 1.237 276 G CA 0.202 44.974 45.100 -0.547 0.000 0.946 276 G HN 0.281 nan 8.290 nan 0.000 0.522 277 D N -2.802 117.341 120.400 -0.429 0.000 2.643 277 D HA 0.305 4.954 4.640 0.016 0.000 0.283 277 D C -1.767 174.410 176.300 -0.205 0.000 1.242 277 D CA -0.893 52.965 54.000 -0.235 0.000 0.863 277 D CB 1.100 41.818 40.800 -0.135 0.000 1.382 277 D HN 0.287 nan 8.370 nan 0.000 0.444 278 Y N 0.344 120.491 120.300 -0.256 0.000 2.342 278 Y HA 0.381 4.941 4.550 0.018 0.000 0.338 278 Y C -0.620 175.179 175.900 -0.167 0.000 0.965 278 Y CA -0.690 57.265 58.100 -0.242 0.000 1.159 278 Y CB 1.245 39.579 38.460 -0.211 0.000 1.157 278 Y HN 0.177 nan 8.280 nan 0.000 0.486 279 E N 6.198 126.136 120.200 -0.437 0.000 2.546 279 E HA 0.097 4.457 4.350 0.016 0.000 0.227 279 E C -0.572 175.682 176.600 -0.577 0.000 1.009 279 E CA -0.624 55.532 56.400 -0.407 0.000 0.813 279 E CB 0.923 30.488 29.700 -0.226 0.000 1.269 279 E HN 0.619 nan 8.360 nan 0.000 0.432 280 K N 3.386 123.269 120.400 -0.860 0.000 2.511 280 K HA -0.068 4.262 4.320 0.016 0.000 0.277 280 K C -1.329 175.067 176.600 -0.341 0.000 1.025 280 K CA -0.323 55.502 56.287 -0.771 0.000 1.112 280 K CB 0.561 32.766 32.500 -0.492 0.000 0.859 280 K HN 0.126 nan 8.250 nan 0.000 0.485 281 P HA 0.098 nan 4.420 nan 0.000 0.261 281 P C -0.971 176.283 177.300 -0.076 0.000 1.352 281 P CA -0.026 62.990 63.100 -0.141 0.000 0.891 281 P CB 0.357 32.040 31.700 -0.027 0.000 1.383 282 N N -0.083 118.518 118.700 -0.166 0.000 2.459 282 N HA 0.330 5.079 4.740 0.016 0.000 0.288 282 N C -0.689 174.783 175.510 -0.062 0.000 1.186 282 N CA -0.588 52.432 53.050 -0.049 0.000 0.917 282 N CB 2.105 40.572 38.487 -0.034 0.000 1.219 282 N HN -0.258 nan 8.380 nan 0.000 0.525 283 V N 1.133 121.035 119.914 -0.020 0.000 2.417 283 V HA 0.398 4.527 4.120 0.016 0.000 0.291 283 V C 0.012 175.950 176.094 -0.260 0.000 1.024 283 V CA -0.653 61.517 62.300 -0.217 0.000 0.861 283 V CB 1.310 32.899 31.823 -0.390 0.000 0.985 283 V HN 0.461 nan 8.190 nan 0.000 0.436 284 K N 4.254 124.402 120.400 -0.421 0.000 2.316 284 K HA 0.598 4.928 4.320 0.016 0.000 0.251 284 K C -1.458 174.952 176.600 -0.316 0.000 0.934 284 K CA -0.623 55.559 56.287 -0.174 0.000 0.802 284 K CB 2.705 35.157 32.500 -0.079 0.000 1.171 284 K HN 0.575 nan 8.250 nan 0.000 0.426 285 W N 0.880 122.218 121.300 0.063 0.000 2.936 285 W HA 0.168 4.837 4.660 0.015 0.000 0.338 285 W C -0.372 176.214 176.519 0.112 0.000 1.121 285 W CA -0.677 56.715 57.345 0.080 0.000 1.209 285 W CB 1.805 31.304 29.460 0.065 0.000 1.420 285 W HN 0.639 nan 8.180 nan 0.000 0.516 286 H N 2.561 121.772 119.070 0.236 0.000 2.556 286 H HA 0.463 5.029 4.556 0.016 0.000 0.310 286 H C -0.855 174.581 175.328 0.179 0.000 1.057 286 H CA 0.091 56.233 56.048 0.158 0.000 1.264 286 H CB 0.529 30.349 29.762 0.096 0.000 1.404 286 H HN 0.257 nan 8.280 nan 0.000 0.462 287 L N 8.970 130.093 121.223 -0.167 0.000 2.445 287 L HA 0.268 4.618 4.340 0.016 0.000 0.252 287 L C -1.629 175.176 176.870 -0.108 0.000 1.105 287 L CA -1.507 53.298 54.840 -0.058 0.000 0.943 287 L CB 1.725 43.849 42.059 0.108 0.000 1.277 287 L HN 0.621 nan 8.230 nan 0.000 0.465 288 P HA -0.093 nan 4.420 nan 0.000 0.217 288 P C 0.176 177.499 177.300 0.039 0.000 1.151 288 P CA 1.052 64.073 63.100 -0.132 0.000 0.828 288 P CB 0.544 32.196 31.700 -0.080 0.000 0.788 289 E N -0.993 119.231 120.200 0.041 0.000 2.250 289 E HA 0.324 4.684 4.350 0.016 0.000 0.269 289 E C -0.534 176.067 176.600 0.001 0.000 1.018 289 E CA -1.176 55.254 56.400 0.050 0.000 0.873 289 E CB 0.772 30.483 29.700 0.020 0.000 1.134 289 E HN -0.056 nan 8.360 nan 0.000 0.403 290 F N 1.451 121.249 119.950 -0.253 0.000 2.484 290 F HA 0.167 4.704 4.527 0.017 0.000 0.360 290 F C 0.087 175.695 175.800 -0.321 0.000 1.101 290 F CA 0.562 58.209 58.000 -0.589 0.000 1.251 290 F CB 0.978 39.687 39.000 -0.485 0.000 1.132 290 F HN 0.186 nan 8.300 nan 0.000 0.570 291 T N 4.750 118.508 114.554 -1.325 0.000 2.900 291 T HA 0.251 4.610 4.350 0.016 0.000 0.295 291 T C 0.760 174.692 174.700 -1.279 0.000 1.044 291 T CA -0.669 60.846 62.100 -0.976 0.000 0.995 291 T CB 1.300 69.882 68.868 -0.476 0.000 1.072 291 T HN 0.697 nan 8.240 nan 0.000 0.473 292 N N 1.818 120.100 118.700 -0.696 0.000 2.094 292 N HA 0.014 4.763 4.740 0.016 0.000 0.191 292 N C 0.221 175.544 175.510 -0.312 0.000 1.023 292 N CA 1.306 54.125 53.050 -0.386 0.000 0.857 292 N CB 0.145 38.530 38.487 -0.171 0.000 1.013 292 N HN 0.678 nan 8.380 nan 0.000 0.426 293 E N -1.410 118.601 120.200 -0.313 0.000 2.380 293 E HA 0.370 4.729 4.350 0.016 0.000 0.281 293 E C -1.795 174.631 176.600 -0.290 0.000 0.999 293 E CA -0.656 55.599 56.400 -0.242 0.000 0.800 293 E CB 1.943 31.544 29.700 -0.164 0.000 1.228 293 E HN -0.078 nan 8.360 nan 0.000 0.436 294 V N -0.345 119.362 119.914 -0.345 0.000 3.040 294 V HA 0.992 5.122 4.120 0.016 0.000 0.312 294 V C -0.637 175.333 176.094 -0.207 0.000 1.115 294 V CA -0.270 61.782 62.300 -0.413 0.000 0.998 294 V CB 1.687 32.850 31.823 -1.099 0.000 1.042 294 V HN 0.775 nan 8.190 nan 0.000 0.433 295 S N 1.692 117.419 115.700 0.045 0.000 2.656 295 S HA 0.954 5.434 4.470 0.016 0.000 0.273 295 S C -1.106 173.735 174.600 0.402 0.000 1.168 295 S CA -0.553 57.712 58.200 0.108 0.000 0.817 295 S CB 1.923 65.106 63.200 -0.028 0.000 1.146 295 S HN 2.262 nan 8.310 nan 0.000 0.475 296 F N -0.731 119.333 119.950 0.190 0.000 2.641 296 F HA 0.793 5.329 4.527 0.014 0.000 0.308 296 F C -1.603 174.242 175.800 0.074 0.000 1.105 296 F CA -1.410 56.680 58.000 0.150 0.000 0.964 296 F CB 0.806 39.905 39.000 0.164 0.000 1.294 296 F HN 0.474 nan 8.300 nan 0.000 0.442 297 I N 3.760 124.453 120.570 0.206 0.000 2.385 297 I HA 0.422 4.601 4.170 0.016 0.000 0.294 297 I C -0.355 175.872 176.117 0.184 0.000 0.988 297 I CA -0.994 60.330 61.300 0.040 0.000 1.265 297 I CB 0.943 38.972 38.000 0.049 0.000 1.388 297 I HN 0.735 nan 8.210 nan 0.000 0.480 298 F N 5.318 125.308 119.950 0.066 0.000 2.522 298 F HA 0.727 5.264 4.527 0.017 0.000 0.324 298 F C -1.207 174.665 175.800 0.120 0.000 1.077 298 F CA -1.368 56.667 58.000 0.058 0.000 0.944 298 F CB 1.455 40.433 39.000 -0.037 0.000 1.175 298 F HN 0.399 nan 8.300 nan 0.000 0.468 299 Y N 2.205 122.634 120.300 0.214 0.000 2.323 299 Y HA 0.474 5.024 4.550 0.001 0.000 0.322 299 Y C -1.595 174.418 175.900 0.189 0.000 1.133 299 Y CA -0.617 57.593 58.100 0.183 0.000 1.093 299 Y CB 1.384 39.916 38.460 0.119 0.000 1.203 299 Y HN 0.859 nan 8.280 nan 0.000 0.427 300 Q N 8.373 128.398 119.800 0.376 0.000 2.271 300 Q HA 0.475 4.825 4.340 0.016 0.000 0.268 300 Q C -2.865 173.296 176.000 0.269 0.000 1.021 300 Q CA -2.413 53.606 55.803 0.359 0.000 0.802 300 Q CB 2.898 31.824 28.738 0.312 0.000 1.282 300 Q HN 0.357 nan 8.270 nan 0.000 0.431 301 P HA 0.164 nan 4.420 nan 0.000 0.271 301 P C -0.892 176.491 177.300 0.137 0.000 1.218 301 P CA -0.132 63.078 63.100 0.183 0.000 0.780 301 P CB 0.999 32.808 31.700 0.182 0.000 0.901 302 V N 2.147 122.117 119.914 0.093 0.000 2.925 302 V HA 0.508 4.638 4.120 0.016 0.000 0.311 302 V C -0.196 175.910 176.094 0.020 0.000 1.104 302 V CA -0.395 61.936 62.300 0.051 0.000 0.954 302 V CB 2.584 34.423 31.823 0.027 0.000 1.022 302 V HN 0.572 nan 8.190 nan 0.000 0.427 303 T N 4.599 119.155 114.554 0.003 0.000 2.881 303 T HA 0.726 5.085 4.350 0.016 0.000 0.290 303 T C -0.759 173.925 174.700 -0.028 0.000 1.000 303 T CA -0.243 61.852 62.100 -0.009 0.000 0.978 303 T CB 1.293 70.162 68.868 0.003 0.000 0.997 303 T HN 0.440 nan 8.240 nan 0.000 0.443 304 I N 2.612 123.158 120.570 -0.040 0.000 2.497 304 I HA 0.513 4.693 4.170 0.016 0.000 0.284 304 I C 1.045 177.137 176.117 -0.042 0.000 1.060 304 I CA -0.526 60.745 61.300 -0.048 0.000 1.071 304 I CB 1.343 39.301 38.000 -0.069 0.000 1.216 304 I HN 0.931 nan 8.210 nan 0.000 0.442 305 G N 6.422 115.203 108.800 -0.033 0.000 2.602 305 G HA2 -0.330 3.640 3.960 0.016 0.000 0.310 305 G HA3 -0.330 3.640 3.960 0.016 0.000 0.310 305 G C 0.655 175.543 174.900 -0.021 0.000 1.183 305 G CA 0.517 45.600 45.100 -0.027 0.000 0.979 305 G HN 0.646 nan 8.290 nan 0.000 0.545 306 K N 1.411 121.797 120.400 -0.022 0.000 2.358 306 K HA 0.563 4.892 4.320 0.016 0.000 0.197 306 K C 0.814 177.403 176.600 -0.019 0.000 1.025 306 K CA 0.554 56.831 56.287 -0.016 0.000 1.104 306 K CB 0.989 33.482 32.500 -0.012 0.000 0.855 306 K HN 0.714 nan 8.250 nan 0.000 0.531 307 A N 2.005 124.806 122.820 -0.032 0.000 2.260 307 A HA 0.328 4.657 4.320 0.016 0.000 0.308 307 A C -0.725 176.840 177.584 -0.031 0.000 1.254 307 A CA -0.438 51.574 52.037 -0.041 0.000 0.874 307 A CB 0.308 19.265 19.000 -0.072 0.000 1.153 307 A HN 0.061 nan 8.150 nan 0.000 0.527 308 K N 1.490 121.881 120.400 -0.015 0.000 2.213 308 K HA 0.665 4.995 4.320 0.016 0.000 0.270 308 K C -0.120 176.482 176.600 0.003 0.000 1.002 308 K CA 0.035 56.324 56.287 0.004 0.000 0.868 308 K CB 1.919 34.433 32.500 0.024 0.000 1.093 308 K HN 0.824 nan 8.250 nan 0.000 0.454 309 A N 3.024 125.847 122.820 0.004 0.000 2.486 309 A HA 0.675 5.005 4.320 0.016 0.000 0.289 309 A C -1.123 176.485 177.584 0.041 0.000 1.176 309 A CA -0.960 51.077 52.037 -0.001 0.000 0.757 309 A CB 1.266 20.226 19.000 -0.067 0.000 1.337 309 A HN 0.714 nan 8.150 nan 0.000 0.423 310 R N 0.247 120.773 120.500 0.042 0.000 2.310 310 R HA 0.315 4.664 4.340 0.016 0.000 0.316 310 R C -1.486 174.855 176.300 0.069 0.000 1.004 310 R CA -0.281 55.815 56.100 -0.007 0.000 0.900 310 R CB 1.140 31.384 30.300 -0.094 0.000 1.152 310 R HN 0.527 nan 8.270 nan 0.000 0.513 311 F N 5.472 125.400 119.950 -0.037 0.000 2.468 311 F HA 0.137 4.672 4.527 0.012 0.000 0.356 311 F C -0.290 175.615 175.800 0.176 0.000 1.167 311 F CA -0.336 57.716 58.000 0.086 0.000 1.135 311 F CB -0.184 38.888 39.000 0.119 0.000 1.197 311 F HN 0.415 nan 8.300 nan 0.000 0.569 312 H N 4.455 123.423 119.070 -0.171 0.000 2.771 312 H HA 0.671 5.242 4.556 0.025 0.000 0.361 312 H C -0.717 174.202 175.328 -0.683 0.000 1.108 312 H CA -0.191 55.574 56.048 -0.472 0.000 1.201 312 H CB 1.712 31.251 29.762 -0.372 0.000 1.681 312 H HN 0.766 nan 8.280 nan 0.000 0.534 313 G N 3.052 110.674 108.800 -1.963 0.000 2.427 313 G HA2 0.316 4.286 3.960 0.016 0.000 0.306 313 G HA3 0.316 4.286 3.960 0.016 0.000 0.306 313 G C -1.865 172.254 174.900 -1.302 0.000 1.280 313 G CA -1.047 43.117 45.100 -1.560 0.000 0.837 313 G HN 0.708 nan 8.290 nan 0.000 0.482 314 R N -0.638 119.459 120.500 -0.672 0.000 2.621 314 R HA 0.664 5.014 4.340 0.016 0.000 0.284 314 R C -1.642 174.482 176.300 -0.295 0.000 0.998 314 R CA -0.525 55.325 56.100 -0.416 0.000 0.895 314 R CB 2.282 32.408 30.300 -0.290 0.000 1.195 314 R HN 0.452 nan 8.270 nan 0.000 0.450 315 V N 3.395 123.033 119.914 -0.459 0.000 2.398 315 V HA 0.452 4.581 4.120 0.016 0.000 0.286 315 V C -0.379 175.457 176.094 -0.429 0.000 1.026 315 V CA -0.468 61.543 62.300 -0.481 0.000 0.868 315 V CB 1.799 33.153 31.823 -0.781 0.000 0.982 315 V HN 0.837 nan 8.190 nan 0.000 0.443 316 T N 4.344 118.758 114.554 -0.232 0.000 2.829 316 T HA 0.486 4.846 4.350 0.016 0.000 0.280 316 T C -0.666 173.962 174.700 -0.121 0.000 0.999 316 T CA -0.444 61.558 62.100 -0.162 0.000 0.983 316 T CB 1.646 70.435 68.868 -0.131 0.000 0.968 316 T HN 0.620 nan 8.240 nan 0.000 0.446 317 Q N 3.620 123.346 119.800 -0.123 0.000 2.401 317 Q HA 0.417 4.766 4.340 0.016 0.000 0.260 317 Q C -2.822 173.100 176.000 -0.129 0.000 1.034 317 Q CA -2.252 53.486 55.803 -0.107 0.000 0.737 317 Q CB 1.134 29.805 28.738 -0.112 0.000 1.227 317 Q HN 0.225 nan 8.270 nan 0.000 0.488 318 P HA 0.171 nan 4.420 nan 0.000 0.275 318 P C -0.886 176.385 177.300 -0.048 0.000 1.227 318 P CA -0.014 63.042 63.100 -0.073 0.000 0.781 318 P CB 0.743 32.418 31.700 -0.042 0.000 0.906 319 L N 2.850 124.052 121.223 -0.035 0.000 2.330 319 L HA 0.605 4.955 4.340 0.016 0.000 0.271 319 L C 0.734 177.710 176.870 0.175 0.000 1.013 319 L CA -0.752 54.120 54.840 0.053 0.000 0.816 319 L CB 1.631 43.700 42.059 0.017 0.000 1.287 319 L HN 0.409 nan 8.230 nan 0.000 0.435 320 K N 0.000 120.517 120.400 0.195 0.000 2.780 320 K HA 0.000 4.330 4.320 0.016 0.000 0.191 320 K CA 0.000 56.382 56.287 0.158 0.000 0.838 320 K CB 0.000 32.544 32.500 0.073 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543