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 1xcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYESLFAQ LKERKEGAFV PFVTLGDLGI EQSLKIIDTL IEAGADALEL DATA SEQUENCE GIPFXXXXXX XXXXXXXXXX XXXXXVTPAQ CFEMLAIIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNKG IDEFYARCEK VGVDSVLVAD VPVEESAPFR QAALRHNVAP DATA SEQUENCE IFICPPNADD DLLRQIASYG RGFTYLLSRA XXXXXXXXAA LPLNHLVAKL DATA SEQUENCE KEYNAAPPLQ GFGISAPDQV KAAIDAGAAG AISGSAIVKI IEQHINEPEK DATA SEQUENCE MLAALKVFVQ PMKAATR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 E N 2.317 122.555 120.200 0.064 0.000 2.795 2 E HA 0.381 4.824 4.350 0.155 0.000 0.226 2 E C -0.264 176.378 176.600 0.069 0.000 1.088 2 E CA -0.471 55.988 56.400 0.098 0.000 0.812 2 E CB 0.538 30.309 29.700 0.118 0.000 1.328 2 E HN 0.670 nan 8.360 nan 0.000 0.410 3 R N 0.283 120.782 120.500 -0.002 0.000 2.115 3 R HA -0.063 4.371 4.340 0.155 0.000 0.230 3 R C 0.873 177.097 176.300 -0.126 0.000 1.111 3 R CA 1.333 57.368 56.100 -0.108 0.000 0.976 3 R CB -0.184 29.980 30.300 -0.226 0.000 0.870 3 R HN 0.311 nan 8.270 nan 0.000 0.445 4 Y N 1.200 121.540 120.300 0.065 0.000 2.220 4 Y HA -0.132 4.497 4.550 0.132 0.000 0.291 4 Y C 2.273 178.279 175.900 0.176 0.000 1.129 4 Y CA 1.093 59.235 58.100 0.070 0.000 1.161 4 Y CB -0.184 38.453 38.460 0.294 0.000 0.997 4 Y HN -0.038 nan 8.280 nan 0.000 0.522 5 E N -0.074 120.347 120.200 0.369 0.000 2.058 5 E HA -0.191 4.252 4.350 0.155 0.000 0.194 5 E C 2.376 179.102 176.600 0.210 0.000 0.997 5 E CA 1.841 58.423 56.400 0.303 0.000 0.801 5 E CB -0.679 29.145 29.700 0.207 0.000 0.746 5 E HN 0.471 nan 8.360 nan 0.000 0.450 6 S N 0.342 116.113 115.700 0.119 0.000 2.387 6 S HA -0.089 4.474 4.470 0.155 0.000 0.226 6 S C 1.984 176.604 174.600 0.033 0.000 1.026 6 S CA 0.828 59.068 58.200 0.066 0.000 0.972 6 S CB -0.468 62.750 63.200 0.029 0.000 0.814 6 S HN 0.211 nan 8.310 nan 0.000 0.477 7 L N 0.747 121.947 121.223 -0.037 0.000 2.017 7 L HA 0.130 4.563 4.340 0.155 0.000 0.208 7 L C 2.054 178.871 176.870 -0.088 0.000 1.073 7 L CA 1.727 56.485 54.840 -0.136 0.000 0.745 7 L CB -1.052 40.819 42.059 -0.314 0.000 0.894 7 L HN 0.214 nan 8.230 nan 0.000 0.432 8 F N 0.161 120.171 119.950 0.099 0.000 2.216 8 F HA -0.092 4.525 4.527 0.150 0.000 0.300 8 F C 2.525 178.364 175.800 0.065 0.000 1.085 8 F CA 1.091 59.144 58.000 0.088 0.000 1.326 8 F CB -1.342 37.723 39.000 0.109 0.000 1.027 8 F HN 0.224 nan 8.300 nan 0.000 0.497 9 A N -0.431 122.527 122.820 0.229 0.000 1.930 9 A HA -0.192 4.221 4.320 0.155 0.000 0.217 9 A C 2.130 179.775 177.584 0.101 0.000 1.175 9 A CA 1.381 53.504 52.037 0.144 0.000 0.627 9 A CB -0.675 18.392 19.000 0.112 0.000 0.815 9 A HN 0.441 nan 8.150 nan 0.000 0.443 10 Q N -0.412 119.435 119.800 0.078 0.000 2.172 10 Q HA 0.012 4.445 4.340 0.155 0.000 0.200 10 Q C 1.967 178.000 176.000 0.056 0.000 0.964 10 Q CA 1.112 56.945 55.803 0.050 0.000 0.855 10 Q CB -0.262 28.491 28.738 0.024 0.000 0.918 10 Q HN 0.655 nan 8.270 nan 0.000 0.444 11 L N 0.467 121.736 121.223 0.077 0.000 2.109 11 L HA -0.153 4.280 4.340 0.155 0.000 0.207 11 L C 2.235 179.161 176.870 0.094 0.000 1.086 11 L CA 1.088 55.980 54.840 0.087 0.000 0.760 11 L CB -0.266 41.866 42.059 0.121 0.000 0.910 11 L HN 0.133 nan 8.230 nan 0.000 0.437 12 K N 0.343 120.809 120.400 0.110 0.000 2.057 12 K HA -0.178 4.235 4.320 0.155 0.000 0.207 12 K C 1.884 178.520 176.600 0.061 0.000 1.049 12 K CA 1.361 57.700 56.287 0.086 0.000 0.931 12 K CB -0.113 32.440 32.500 0.088 0.000 0.714 12 K HN 0.325 nan 8.250 nan 0.000 0.440 13 E N 0.333 120.567 120.200 0.057 0.000 2.331 13 E HA -0.179 4.264 4.350 0.155 0.000 0.199 13 E C 1.334 177.956 176.600 0.036 0.000 1.008 13 E CA 0.923 57.348 56.400 0.042 0.000 0.843 13 E CB 0.053 29.776 29.700 0.039 0.000 0.761 13 E HN 0.211 nan 8.360 nan 0.000 0.507 14 R N -0.023 120.501 120.500 0.041 0.000 2.472 14 R HA 0.109 4.542 4.340 0.155 0.000 0.279 14 R C -0.224 176.098 176.300 0.036 0.000 0.953 14 R CA -0.150 55.970 56.100 0.035 0.000 1.088 14 R CB 0.486 30.806 30.300 0.033 0.000 1.197 14 R HN -0.132 nan 8.270 nan 0.000 0.536 15 K N 1.062 121.488 120.400 0.042 0.000 3.035 15 K HA -0.217 4.196 4.320 0.155 0.000 0.262 15 K C -0.777 175.850 176.600 0.046 0.000 1.024 15 K CA 0.945 57.257 56.287 0.041 0.000 0.748 15 K CB -1.409 31.108 32.500 0.030 0.000 1.247 15 K HN 0.372 nan 8.250 nan 0.000 0.482 16 E N -0.851 119.384 120.200 0.058 0.000 2.221 16 E HA 0.609 5.052 4.350 0.155 0.000 0.268 16 E C 0.663 177.318 176.600 0.092 0.000 0.933 16 E CA -0.594 55.844 56.400 0.064 0.000 0.809 16 E CB 1.569 31.302 29.700 0.056 0.000 1.190 16 E HN 0.300 nan 8.360 nan 0.000 0.406 17 G N 0.097 108.954 108.800 0.095 0.000 2.491 17 G HA2 0.587 4.641 3.960 0.155 0.000 0.327 17 G HA3 0.587 4.641 3.960 0.155 0.000 0.327 17 G C -1.074 173.909 174.900 0.138 0.000 1.189 17 G CA -0.465 44.712 45.100 0.128 0.000 0.956 17 G HN 0.500 nan 8.290 nan 0.000 0.491 18 A N -0.456 122.464 122.820 0.166 0.000 2.312 18 A HA 0.678 5.091 4.320 0.155 0.000 0.326 18 A C -1.390 176.295 177.584 0.168 0.000 1.172 18 A CA -0.538 51.572 52.037 0.121 0.000 0.821 18 A CB 1.020 20.053 19.000 0.054 0.000 1.166 18 A HN 0.786 nan 8.150 nan 0.000 0.493 19 F N 3.083 123.037 119.950 0.006 0.000 2.426 19 F HA 0.585 5.208 4.527 0.161 0.000 0.348 19 F C -0.899 174.901 175.800 -0.000 0.000 1.124 19 F CA -1.075 56.931 58.000 0.010 0.000 1.008 19 F CB 1.707 40.710 39.000 0.004 0.000 1.139 19 F HN 0.243 nan 8.300 nan 0.000 0.452 20 V N 8.597 128.073 119.914 -0.729 0.000 2.349 20 V HA 0.384 4.597 4.120 0.155 0.000 0.284 20 V C -2.241 173.452 176.094 -0.668 0.000 1.014 20 V CA -1.636 60.323 62.300 -0.569 0.000 0.826 20 V CB 1.209 32.861 31.823 -0.284 0.000 1.009 20 V HN 0.606 nan 8.190 nan 0.000 0.431 21 P HA 0.254 nan 4.420 nan 0.000 0.275 21 P C -0.969 176.304 177.300 -0.046 0.000 1.228 21 P CA -0.271 62.634 63.100 -0.326 0.000 0.786 21 P CB 1.147 32.737 31.700 -0.185 0.000 0.927 22 F N 4.163 124.065 119.950 -0.080 0.000 2.426 22 F HA 0.453 5.069 4.527 0.149 0.000 0.348 22 F C -0.736 175.060 175.800 -0.007 0.000 1.124 22 F CA -0.781 57.206 58.000 -0.022 0.000 1.008 22 F CB 1.205 40.226 39.000 0.034 0.000 1.139 22 F HN 0.186 nan 8.300 nan 0.000 0.452 23 V N 2.683 122.206 119.914 -0.652 0.000 2.588 23 V HA 0.643 4.856 4.120 0.155 0.000 0.304 23 V C -0.340 175.320 176.094 -0.723 0.000 1.042 23 V CA -0.450 61.504 62.300 -0.577 0.000 0.877 23 V CB 0.998 32.661 31.823 -0.266 0.000 0.996 23 V HN 0.864 nan 8.190 nan 0.000 0.425 24 T N 3.570 117.776 114.554 -0.580 0.000 2.856 24 T HA 0.731 5.175 4.350 0.155 0.000 0.292 24 T C -0.098 174.493 174.700 -0.182 0.000 0.980 24 T CA -0.553 61.334 62.100 -0.356 0.000 1.091 24 T CB 1.040 69.801 68.868 -0.178 0.000 0.936 24 T HN 0.699 nan 8.240 nan 0.000 0.503 25 L N 2.022 123.177 121.223 -0.114 0.000 2.400 25 L HA 0.696 5.129 4.340 0.155 0.000 0.264 25 L C 1.582 178.435 176.870 -0.028 0.000 1.061 25 L CA -0.472 54.327 54.840 -0.067 0.000 0.799 25 L CB 1.070 43.097 42.059 -0.053 0.000 1.240 25 L HN 1.039 nan 8.230 nan 0.000 0.461 26 G N -0.585 108.203 108.800 -0.020 0.000 2.278 26 G HA2 -0.215 3.838 3.960 0.155 0.000 0.210 26 G HA3 -0.215 3.838 3.960 0.155 0.000 0.210 26 G C 0.518 175.408 174.900 -0.015 0.000 1.000 26 G CA 0.116 45.213 45.100 -0.006 0.000 0.635 26 G HN 0.630 nan 8.290 nan 0.000 0.495 27 D N 0.579 120.963 120.400 -0.027 0.000 2.092 27 D HA 0.096 4.829 4.640 0.155 0.000 0.203 27 D C 1.771 178.050 176.300 -0.035 0.000 0.978 27 D CA 1.397 55.377 54.000 -0.032 0.000 0.861 27 D CB -0.103 40.672 40.800 -0.042 0.000 1.005 27 D HN 0.496 nan 8.370 nan 0.000 0.450 28 L N -0.314 120.885 121.223 -0.040 0.000 2.440 28 L HA 0.598 5.031 4.340 0.155 0.000 0.262 28 L C 1.078 177.931 176.870 -0.028 0.000 1.072 28 L CA -0.779 54.038 54.840 -0.038 0.000 0.798 28 L CB -0.843 41.188 42.059 -0.046 0.000 1.307 28 L HN -0.041 nan 8.230 nan 0.000 0.475 29 G N -0.720 108.065 108.800 -0.024 0.000 2.651 29 G HA2 0.279 4.332 3.960 0.155 0.000 0.260 29 G HA3 0.279 4.332 3.960 0.155 0.000 0.260 29 G C 0.948 175.838 174.900 -0.016 0.000 1.216 29 G CA -0.120 44.970 45.100 -0.017 0.000 0.913 29 G HN 0.859 nan 8.290 nan 0.000 0.535 30 I N -0.855 119.708 120.570 -0.010 0.000 2.118 30 I HA -0.222 4.041 4.170 0.155 0.000 0.241 30 I C 2.488 178.598 176.117 -0.010 0.000 1.070 30 I CA 2.447 63.741 61.300 -0.009 0.000 1.327 30 I CB -0.099 37.899 38.000 -0.003 0.000 1.034 30 I HN 0.867 nan 8.210 nan 0.000 0.405 31 E N 0.089 120.284 120.200 -0.009 0.000 2.058 31 E HA -0.368 4.075 4.350 0.155 0.000 0.194 31 E C 2.193 178.787 176.600 -0.010 0.000 0.997 31 E CA 1.910 58.305 56.400 -0.007 0.000 0.801 31 E CB -0.163 29.533 29.700 -0.007 0.000 0.746 31 E HN 0.551 nan 8.360 nan 0.000 0.450 32 Q N 0.312 120.103 119.800 -0.015 0.000 2.079 32 Q HA -0.098 4.335 4.340 0.155 0.000 0.200 32 Q C 2.129 178.116 176.000 -0.023 0.000 0.974 32 Q CA 2.175 57.966 55.803 -0.019 0.000 0.840 32 Q CB -0.282 28.440 28.738 -0.027 0.000 0.898 32 Q HN 0.135 nan 8.270 nan 0.000 0.430 33 S N 0.132 115.816 115.700 -0.027 0.000 2.359 33 S HA -0.109 4.454 4.470 0.155 0.000 0.224 33 S C 1.766 176.349 174.600 -0.027 0.000 1.035 33 S CA 1.358 59.538 58.200 -0.034 0.000 1.018 33 S CB -0.377 62.801 63.200 -0.037 0.000 0.876 33 S HN 0.413 nan 8.310 nan 0.000 0.448 34 L N 1.002 122.216 121.223 -0.015 0.000 2.131 34 L HA -0.131 4.302 4.340 0.155 0.000 0.210 34 L C 2.395 179.269 176.870 0.008 0.000 1.092 34 L CA 1.190 56.030 54.840 0.000 0.000 0.759 34 L CB -0.519 41.544 42.059 0.007 0.000 0.903 34 L HN 0.276 nan 8.230 nan 0.000 0.435 35 K N -0.001 120.400 120.400 0.001 0.000 2.025 35 K HA -0.127 4.286 4.320 0.155 0.000 0.207 35 K C 2.122 178.721 176.600 -0.000 0.000 1.049 35 K CA 1.033 57.323 56.287 0.006 0.000 0.933 35 K CB -0.055 32.446 32.500 0.002 0.000 0.714 35 K HN 0.119 nan 8.250 nan 0.000 0.438 36 I N 1.580 122.141 120.570 -0.014 0.000 2.127 36 I HA -0.276 3.988 4.170 0.155 0.000 0.241 36 I C 2.362 178.461 176.117 -0.030 0.000 1.075 36 I CA 1.614 62.901 61.300 -0.022 0.000 1.334 36 I CB -0.804 37.174 38.000 -0.037 0.000 1.040 36 I HN 0.181 nan 8.210 nan 0.000 0.405 37 I N 0.575 121.121 120.570 -0.040 0.000 2.226 37 I HA -0.306 3.957 4.170 0.155 0.000 0.245 37 I C 2.175 178.248 176.117 -0.073 0.000 1.100 37 I CA 1.311 62.572 61.300 -0.066 0.000 1.374 37 I CB -0.470 37.488 38.000 -0.070 0.000 1.057 37 I HN 0.226 nan 8.210 nan 0.000 0.413 38 D N 0.466 120.858 120.400 -0.013 0.000 2.123 38 D HA -0.149 4.584 4.640 0.155 0.000 0.196 38 D C 2.185 178.488 176.300 0.006 0.000 0.992 38 D CA 1.689 55.709 54.000 0.032 0.000 0.833 38 D CB -0.282 40.575 40.800 0.096 0.000 0.954 38 D HN 0.309 nan 8.370 nan 0.000 0.455 39 T N 1.269 115.826 114.554 0.005 0.000 2.777 39 T HA -0.041 4.402 4.350 0.155 0.000 0.266 39 T C 2.268 176.973 174.700 0.009 0.000 1.040 39 T CA 0.391 62.499 62.100 0.013 0.000 1.141 39 T CB -0.188 68.690 68.868 0.018 0.000 0.868 39 T HN 0.116 nan 8.240 nan 0.000 0.444 40 L N 0.244 121.462 121.223 -0.007 0.000 2.083 40 L HA -0.043 4.390 4.340 0.155 0.000 0.209 40 L C 2.391 179.255 176.870 -0.010 0.000 1.083 40 L CA 1.171 56.015 54.840 0.007 0.000 0.752 40 L CB -0.531 41.520 42.059 -0.014 0.000 0.899 40 L HN 0.280 nan 8.230 nan 0.000 0.433 41 I N -0.348 120.178 120.570 -0.072 0.000 2.252 41 I HA -0.275 3.988 4.170 0.155 0.000 0.245 41 I C 2.580 178.679 176.117 -0.029 0.000 1.102 41 I CA 1.301 62.538 61.300 -0.104 0.000 1.385 41 I CB -0.165 37.663 38.000 -0.287 0.000 1.064 41 I HN 0.294 nan 8.210 nan 0.000 0.414 42 E N 1.300 121.499 120.200 -0.002 0.000 2.204 42 E HA -0.189 4.254 4.350 0.155 0.000 0.194 42 E C 2.133 178.749 176.600 0.026 0.000 0.989 42 E CA 1.105 57.520 56.400 0.023 0.000 0.824 42 E CB 0.033 29.753 29.700 0.034 0.000 0.756 42 E HN 0.467 nan 8.360 nan 0.000 0.477 43 A N -0.220 122.619 122.820 0.031 0.000 2.066 43 A HA 0.168 4.582 4.320 0.155 0.000 0.218 43 A C 1.829 179.443 177.584 0.050 0.000 1.157 43 A CA 1.206 53.269 52.037 0.044 0.000 0.670 43 A CB -0.145 18.892 19.000 0.062 0.000 0.804 43 A HN 0.491 nan 8.150 nan 0.000 0.453 44 G N -2.910 105.923 108.800 0.056 0.000 2.559 44 G HA2 0.291 4.344 3.960 0.155 0.000 0.202 44 G HA3 0.291 4.344 3.960 0.155 0.000 0.202 44 G C 0.280 175.250 174.900 0.116 0.000 0.992 44 G CA -0.011 45.132 45.100 0.071 0.000 0.764 44 G HN 1.271 nan 8.290 nan 0.000 0.525 45 A N 0.672 123.555 122.820 0.105 0.000 2.520 45 A HA 0.501 4.914 4.320 0.155 0.000 0.245 45 A C 1.121 178.703 177.584 -0.004 0.000 1.072 45 A CA 0.904 52.984 52.037 0.073 0.000 0.761 45 A CB 0.281 19.269 19.000 -0.021 0.000 1.004 45 A HN 0.178 nan 8.150 nan 0.000 0.499 46 D N 0.940 121.331 120.400 -0.016 0.000 2.249 46 D HA 0.279 5.012 4.640 0.155 0.000 0.205 46 D C 0.808 177.035 176.300 -0.122 0.000 0.962 46 D CA 1.741 55.706 54.000 -0.059 0.000 0.860 46 D CB 0.325 41.097 40.800 -0.046 0.000 0.955 46 D HN 0.728 nan 8.370 nan 0.000 0.505 47 A N -0.238 122.498 122.820 -0.140 0.000 2.588 47 A HA 0.699 5.112 4.320 0.155 0.000 0.290 47 A C -1.744 175.758 177.584 -0.137 0.000 1.136 47 A CA -0.595 51.353 52.037 -0.148 0.000 0.681 47 A CB 1.056 19.976 19.000 -0.135 0.000 1.282 47 A HN 0.033 nan 8.150 nan 0.000 0.421 48 L N 0.126 121.291 121.223 -0.096 0.000 2.401 48 L HA 0.700 5.133 4.340 0.155 0.000 0.266 48 L C -0.878 176.000 176.870 0.013 0.000 0.991 48 L CA -0.616 54.180 54.840 -0.072 0.000 0.818 48 L CB 2.239 44.243 42.059 -0.091 0.000 1.321 48 L HN 0.795 nan 8.230 nan 0.000 0.413 49 E N 3.073 123.307 120.200 0.057 0.000 2.185 49 E HA 0.578 5.021 4.350 0.155 0.000 0.261 49 E C -1.671 175.028 176.600 0.164 0.000 0.879 49 E CA -0.242 56.272 56.400 0.191 0.000 0.756 49 E CB 1.294 31.174 29.700 0.300 0.000 1.152 49 E HN 0.400 nan 8.360 nan 0.000 0.416 50 L N 3.299 124.576 121.223 0.090 0.000 2.322 50 L HA 0.759 5.192 4.340 0.155 0.000 0.281 50 L C 0.599 177.491 176.870 0.036 0.000 1.014 50 L CA -1.200 53.613 54.840 -0.044 0.000 0.815 50 L CB 2.107 44.118 42.059 -0.080 0.000 1.247 50 L HN 0.605 nan 8.230 nan 0.000 0.421 51 G N 3.254 112.009 108.800 -0.075 0.000 2.388 51 G HA2 0.690 4.743 3.960 0.155 0.000 0.330 51 G HA3 0.690 4.743 3.960 0.155 0.000 0.330 51 G C -0.593 174.342 174.900 0.059 0.000 1.142 51 G CA -0.463 44.707 45.100 0.116 0.000 0.908 51 G HN 0.517 nan 8.290 nan 0.000 0.473 52 I N 3.099 123.745 120.570 0.126 0.000 2.412 52 I HA 0.188 4.451 4.170 0.155 0.000 0.279 52 I C -2.049 174.203 176.117 0.225 0.000 1.063 52 I CA -1.594 59.790 61.300 0.140 0.000 1.193 52 I CB 1.657 39.757 38.000 0.166 0.000 1.370 52 I HN 0.225 nan 8.210 nan 0.000 0.479 53 P HA -0.155 nan 4.420 nan 0.000 0.269 53 P C -0.253 177.217 177.300 0.283 0.000 1.185 53 P CA 0.236 63.493 63.100 0.261 0.000 0.769 53 P CB 0.465 32.248 31.700 0.138 0.000 0.809 77 T N 1.824 116.395 114.554 0.028 0.000 2.849 77 T HA 0.469 4.912 4.350 0.155 0.000 0.284 77 T C -1.724 173.019 174.700 0.072 0.000 1.004 77 T CA -1.577 60.547 62.100 0.039 0.000 1.021 77 T CB 1.806 70.691 68.868 0.030 0.000 1.013 77 T HN 0.410 nan 8.240 nan 0.000 0.527 78 P HA 0.004 nan 4.420 nan 0.000 0.218 78 P C 1.604 179.031 177.300 0.213 0.000 1.148 78 P CA 1.296 64.499 63.100 0.170 0.000 0.822 78 P CB -0.270 31.523 31.700 0.154 0.000 0.784 79 A N -0.249 122.636 122.820 0.107 0.000 1.933 79 A HA -0.257 4.157 4.320 0.155 0.000 0.218 79 A C 2.165 179.823 177.584 0.125 0.000 1.175 79 A CA 1.568 53.654 52.037 0.081 0.000 0.628 79 A CB -1.195 17.819 19.000 0.022 0.000 0.814 79 A HN 0.226 nan 8.150 nan 0.000 0.444 80 Q N -1.260 118.597 119.800 0.095 0.000 2.172 80 Q HA -0.114 4.319 4.340 0.155 0.000 0.200 80 Q C 2.159 178.210 176.000 0.085 0.000 0.964 80 Q CA 1.312 57.159 55.803 0.073 0.000 0.855 80 Q CB -0.381 28.383 28.738 0.043 0.000 0.918 80 Q HN 0.741 nan 8.270 nan 0.000 0.444 81 C N -0.188 119.182 119.300 0.117 0.000 2.435 81 C HA -0.074 4.479 4.460 0.155 0.000 0.279 81 C C 2.154 177.165 174.990 0.034 0.000 1.321 81 C CA 0.432 59.493 59.018 0.072 0.000 1.752 81 C CB -0.897 26.898 27.740 0.091 0.000 1.959 81 C HN 0.450 nan 8.230 nan 0.000 0.500 82 F N 1.087 121.031 119.950 -0.009 0.000 2.325 82 F HA -0.063 4.537 4.527 0.122 0.000 0.299 82 F C 2.392 178.175 175.800 -0.029 0.000 1.090 82 F CA 1.263 59.245 58.000 -0.030 0.000 1.392 82 F CB -0.276 38.696 39.000 -0.047 0.000 1.053 82 F HN 0.326 nan 8.300 nan 0.000 0.521 83 E N -0.265 120.014 120.200 0.132 0.000 2.107 83 E HA -0.192 4.251 4.350 0.155 0.000 0.191 83 E C 2.206 178.818 176.600 0.019 0.000 0.982 83 E CA 1.005 57.444 56.400 0.065 0.000 0.809 83 E CB -0.122 29.608 29.700 0.051 0.000 0.756 83 E HN 0.440 nan 8.360 nan 0.000 0.459 84 M N 0.436 120.038 119.600 0.003 0.000 2.132 84 M HA -0.147 4.426 4.480 0.155 0.000 0.263 84 M C 2.265 178.536 176.300 -0.048 0.000 1.065 84 M CA 1.277 56.563 55.300 -0.022 0.000 1.122 84 M CB -0.187 32.395 32.600 -0.031 0.000 1.365 84 M HN 0.146 nan 8.290 nan 0.000 0.411 85 L N -0.333 120.829 121.223 -0.100 0.000 2.079 85 L HA -0.190 4.243 4.340 0.155 0.000 0.210 85 L C 2.788 179.610 176.870 -0.079 0.000 1.081 85 L CA 1.192 55.948 54.840 -0.140 0.000 0.752 85 L CB -0.960 40.916 42.059 -0.306 0.000 0.896 85 L HN 0.303 nan 8.230 nan 0.000 0.433 86 A N 0.345 123.137 122.820 -0.046 0.000 1.898 86 A HA -0.151 4.262 4.320 0.155 0.000 0.216 86 A C 2.201 179.777 177.584 -0.013 0.000 1.181 86 A CA 1.411 53.438 52.037 -0.017 0.000 0.620 86 A CB -0.577 18.429 19.000 0.009 0.000 0.819 86 A HN 0.367 nan 8.150 nan 0.000 0.442 87 I N -0.483 120.081 120.570 -0.011 0.000 2.315 87 I HA -0.215 4.048 4.170 0.155 0.000 0.248 87 I C 2.212 178.331 176.117 0.004 0.000 1.117 87 I CA 1.080 62.375 61.300 -0.007 0.000 1.404 87 I CB -0.335 37.663 38.000 -0.004 0.000 1.071 87 I HN 0.300 nan 8.210 nan 0.000 0.419 88 I N 0.462 121.042 120.570 0.016 0.000 2.202 88 I HA -0.257 4.006 4.170 0.155 0.000 0.242 88 I C 2.764 178.929 176.117 0.080 0.000 1.091 88 I CA 0.970 62.316 61.300 0.078 0.000 1.368 88 I CB -0.337 37.682 38.000 0.032 0.000 1.058 88 I HN 0.159 nan 8.210 nan 0.000 0.410 89 R N 1.542 122.052 120.500 0.017 0.000 2.091 89 R HA -0.206 4.227 4.340 0.155 0.000 0.238 89 R C 1.953 178.248 176.300 -0.008 0.000 1.136 89 R CA 1.718 57.821 56.100 0.005 0.000 0.959 89 R CB -0.478 29.811 30.300 -0.017 0.000 0.856 89 R HN 0.224 nan 8.270 nan 0.000 0.437 90 E N 0.119 120.306 120.200 -0.022 0.000 2.077 90 E HA -0.147 4.296 4.350 0.155 0.000 0.193 90 E C 1.705 178.253 176.600 -0.087 0.000 0.989 90 E CA 1.558 57.933 56.400 -0.042 0.000 0.800 90 E CB -0.078 29.600 29.700 -0.036 0.000 0.746 90 E HN 0.312 nan 8.360 nan 0.000 0.452 91 K N -0.613 119.706 120.400 -0.135 0.000 2.243 91 K HA -0.040 4.373 4.320 0.155 0.000 0.201 91 K C -0.095 176.161 176.600 -0.573 0.000 1.051 91 K CA 0.703 56.789 56.287 -0.334 0.000 0.970 91 K CB 0.302 32.572 32.500 -0.384 0.000 0.755 91 K HN 0.203 nan 8.250 nan 0.000 0.465 92 H N 0.507 119.557 119.070 -0.034 0.000 2.448 92 H HA 0.151 4.798 4.556 0.152 0.000 0.237 92 H C -2.134 173.167 175.328 -0.046 0.000 1.391 92 H CA -1.696 54.328 56.048 -0.039 0.000 1.477 92 H CB 1.458 31.193 29.762 -0.045 0.000 1.520 92 H HN 0.161 nan 8.280 nan 0.000 0.502 93 P HA -0.153 nan 4.420 nan 0.000 0.221 93 P C 1.432 178.726 177.300 -0.009 0.000 1.145 93 P CA 1.351 64.449 63.100 -0.004 0.000 0.795 93 P CB 0.208 31.897 31.700 -0.018 0.000 0.775 94 T N -4.002 110.549 114.554 -0.003 0.000 3.023 94 T HA 0.134 4.577 4.350 0.155 0.000 0.249 94 T C 1.026 175.687 174.700 -0.066 0.000 1.050 94 T CA -0.321 61.761 62.100 -0.030 0.000 1.088 94 T CB -0.644 68.211 68.868 -0.022 0.000 0.946 94 T HN -0.003 nan 8.240 nan 0.000 0.480 95 I N 3.804 124.344 120.570 -0.050 0.000 2.618 95 I HA 0.249 4.512 4.170 0.155 0.000 0.284 95 I C -2.515 173.500 176.117 -0.170 0.000 1.146 95 I CA -2.643 58.593 61.300 -0.108 0.000 1.425 95 I CB 1.145 39.084 38.000 -0.100 0.000 1.383 95 I HN 0.042 nan 8.210 nan 0.000 0.562 96 P HA 0.242 nan 4.420 nan 0.000 0.271 96 P C -1.024 176.126 177.300 -0.251 0.000 1.216 96 P CA 0.207 63.033 63.100 -0.457 0.000 0.771 96 P CB 0.471 31.635 31.700 -0.894 0.000 0.864 97 I N 2.693 123.165 120.570 -0.163 0.000 2.410 97 I HA 0.479 4.743 4.170 0.155 0.000 0.286 97 I C 0.621 176.786 176.117 0.079 0.000 1.009 97 I CA -0.366 60.909 61.300 -0.041 0.000 1.111 97 I CB 2.031 39.994 38.000 -0.060 0.000 1.262 97 I HN 0.347 nan 8.210 nan 0.000 0.443 98 G N 6.642 115.545 108.800 0.171 0.000 2.420 98 G HA2 0.740 4.793 3.960 0.155 0.000 0.331 98 G HA3 0.740 4.793 3.960 0.155 0.000 0.331 98 G C -1.154 173.834 174.900 0.147 0.000 1.168 98 G CA -0.508 44.749 45.100 0.262 0.000 0.936 98 G HN 0.410 nan 8.290 nan 0.000 0.479 99 L N 1.116 122.405 121.223 0.110 0.000 2.334 99 L HA 0.622 5.055 4.340 0.155 0.000 0.276 99 L C -0.655 176.250 176.870 0.058 0.000 1.014 99 L CA -0.925 53.953 54.840 0.064 0.000 0.815 99 L CB 2.108 44.185 42.059 0.030 0.000 1.268 99 L HN 0.342 nan 8.230 nan 0.000 0.428 100 L N 4.882 126.140 121.223 0.059 0.000 2.376 100 L HA 0.602 5.035 4.340 0.155 0.000 0.275 100 L C -1.003 175.810 176.870 -0.095 0.000 0.987 100 L CA -0.405 54.405 54.840 -0.049 0.000 0.828 100 L CB 1.418 43.483 42.059 0.011 0.000 1.249 100 L HN 0.705 nan 8.230 nan 0.000 0.409 101 M N 3.036 122.475 119.600 -0.270 0.000 3.213 101 M HA 0.550 5.124 4.480 0.155 0.000 0.278 101 M C -1.744 174.189 176.300 -0.610 0.000 1.332 101 M CA -0.695 54.434 55.300 -0.285 0.000 0.810 101 M CB 1.008 33.568 32.600 -0.066 0.000 1.676 101 M HN 0.191 nan 8.290 nan 0.000 0.463 102 Y N -0.188 120.058 120.300 -0.090 0.000 2.457 102 Y HA 0.728 5.375 4.550 0.162 0.000 0.333 102 Y C 1.413 177.199 175.900 -0.189 0.000 1.119 102 Y CA -0.315 57.705 58.100 -0.134 0.000 1.143 102 Y CB 1.718 40.163 38.460 -0.025 0.000 1.230 102 Y HN 0.942 nan 8.280 nan 0.000 0.469 103 A N 1.830 124.578 122.820 -0.120 0.000 1.958 103 A HA -0.359 4.054 4.320 0.155 0.000 0.221 103 A C 1.859 179.396 177.584 -0.078 0.000 1.178 103 A CA 2.505 54.400 52.037 -0.236 0.000 0.642 103 A CB -1.237 17.664 19.000 -0.165 0.000 0.816 103 A HN 1.026 nan 8.150 nan 0.000 0.453 104 N N -0.146 118.672 118.700 0.196 0.000 2.137 104 N HA -0.173 4.660 4.740 0.155 0.000 0.190 104 N C 1.394 176.998 175.510 0.156 0.000 1.017 104 N CA 1.735 54.961 53.050 0.294 0.000 0.859 104 N CB -0.562 38.132 38.487 0.344 0.000 1.002 104 N HN 0.406 nan 8.380 nan 0.000 0.428 105 L N 0.368 121.620 121.223 0.049 0.000 2.056 105 L HA 0.000 4.433 4.340 0.155 0.000 0.207 105 L C 1.988 178.750 176.870 -0.180 0.000 1.078 105 L CA 1.157 55.974 54.840 -0.038 0.000 0.749 105 L CB -0.424 41.601 42.059 -0.057 0.000 0.901 105 L HN 0.172 nan 8.230 nan 0.000 0.433 106 V N -0.790 118.880 119.914 -0.407 0.000 2.295 106 V HA -0.288 3.925 4.120 0.155 0.000 0.246 106 V C 2.342 178.353 176.094 -0.138 0.000 1.049 106 V CA 2.189 64.192 62.300 -0.495 0.000 1.024 106 V CB -1.047 30.468 31.823 -0.513 0.000 0.648 106 V HN 0.370 nan 8.190 nan 0.000 0.447 107 F N 0.817 120.777 119.950 0.018 0.000 2.269 107 F HA -0.173 4.453 4.527 0.165 0.000 0.301 107 F C 2.459 178.272 175.800 0.022 0.000 1.082 107 F CA 1.465 59.487 58.000 0.036 0.000 1.360 107 F CB -0.462 38.574 39.000 0.060 0.000 1.041 107 F HN 0.234 nan 8.300 nan 0.000 0.512 108 N N 0.858 119.671 118.700 0.189 0.000 2.091 108 N HA -0.223 4.610 4.740 0.155 0.000 0.193 108 N C 0.844 176.405 175.510 0.086 0.000 1.021 108 N CA 1.635 54.753 53.050 0.113 0.000 0.862 108 N CB -0.052 38.478 38.487 0.071 0.000 1.018 108 N HN 0.175 nan 8.380 nan 0.000 0.429 109 K N -1.546 118.904 120.400 0.083 0.000 2.589 109 K HA 0.329 4.742 4.320 0.155 0.000 0.198 109 K C -0.602 176.044 176.600 0.075 0.000 1.114 109 K CA 0.239 56.563 56.287 0.061 0.000 1.070 109 K CB 1.370 33.886 32.500 0.027 0.000 0.860 109 K HN 0.233 nan 8.250 nan 0.000 0.536 110 G N 1.240 110.106 108.800 0.111 0.000 2.906 110 G HA2 -0.155 3.898 3.960 0.155 0.000 0.686 110 G HA3 -0.155 3.898 3.960 0.155 0.000 0.686 110 G C 0.284 175.259 174.900 0.125 0.000 1.170 110 G CA -0.919 44.250 45.100 0.115 0.000 0.775 110 G HN 0.051 nan 8.290 nan 0.000 0.630 111 I N 0.716 121.348 120.570 0.104 0.000 2.113 111 I HA -0.137 4.126 4.170 0.155 0.000 0.238 111 I C 2.481 178.770 176.117 0.287 0.000 1.070 111 I CA 2.065 63.440 61.300 0.125 0.000 1.332 111 I CB -0.254 37.697 38.000 -0.081 0.000 1.044 111 I HN 0.767 nan 8.210 nan 0.000 0.402 112 D N 0.719 121.236 120.400 0.195 0.000 2.123 112 D HA -0.221 4.512 4.640 0.155 0.000 0.196 112 D C 1.972 178.350 176.300 0.130 0.000 0.992 112 D CA 1.420 55.562 54.000 0.237 0.000 0.833 112 D CB 0.137 41.057 40.800 0.199 0.000 0.954 112 D HN 0.234 nan 8.370 nan 0.000 0.455 113 E N -0.685 119.568 120.200 0.088 0.000 2.077 113 E HA -0.109 4.334 4.350 0.155 0.000 0.193 113 E C 1.681 178.254 176.600 -0.044 0.000 0.989 113 E CA 0.647 57.049 56.400 0.003 0.000 0.800 113 E CB -0.395 29.317 29.700 0.019 0.000 0.746 113 E HN 0.400 nan 8.360 nan 0.000 0.452 114 F N -0.214 119.675 119.950 -0.101 0.000 2.102 114 F HA -0.225 4.419 4.527 0.195 0.000 0.298 114 F C 1.675 177.349 175.800 -0.209 0.000 1.105 114 F CA 1.442 59.325 58.000 -0.196 0.000 1.239 114 F CB -0.328 38.535 39.000 -0.230 0.000 0.991 114 F HN 0.028 nan 8.300 nan 0.000 0.474 115 Y N 0.043 120.309 120.300 -0.056 0.000 2.352 115 Y HA -0.050 4.542 4.550 0.070 0.000 0.292 115 Y C 2.512 178.154 175.900 -0.430 0.000 1.136 115 Y CA 1.014 59.025 58.100 -0.149 0.000 1.227 115 Y CB -1.055 37.465 38.460 0.101 0.000 0.991 115 Y HN 0.171 nan 8.280 nan 0.000 0.545 116 A N 0.149 122.641 122.820 -0.547 0.000 1.898 116 A HA -0.195 4.219 4.320 0.155 0.000 0.216 116 A C 2.273 179.700 177.584 -0.262 0.000 1.181 116 A CA 1.636 53.314 52.037 -0.599 0.000 0.620 116 A CB -0.595 18.141 19.000 -0.440 0.000 0.819 116 A HN 0.410 nan 8.150 nan 0.000 0.442 117 R N -0.729 119.606 120.500 -0.275 0.000 2.075 117 R HA -0.141 4.293 4.340 0.155 0.000 0.232 117 R C 2.133 178.394 176.300 -0.065 0.000 1.126 117 R CA 1.835 57.805 56.100 -0.216 0.000 0.963 117 R CB -0.620 29.416 30.300 -0.440 0.000 0.858 117 R HN 0.574 nan 8.270 nan 0.000 0.435 118 C N 0.464 119.677 119.300 -0.145 0.000 2.432 118 C HA -0.084 4.469 4.460 0.155 0.000 0.277 118 C C 2.536 177.519 174.990 -0.011 0.000 1.249 118 C CA 1.061 60.045 59.018 -0.057 0.000 1.725 118 C CB -0.815 26.828 27.740 -0.161 0.000 2.028 118 C HN 0.642 nan 8.230 nan 0.000 0.477 119 E N 1.276 121.476 120.200 -0.001 0.000 2.077 119 E HA -0.273 4.170 4.350 0.155 0.000 0.193 119 E C 2.218 178.834 176.600 0.026 0.000 0.989 119 E CA 1.377 57.804 56.400 0.045 0.000 0.800 119 E CB -0.238 29.519 29.700 0.095 0.000 0.746 119 E HN 0.596 nan 8.360 nan 0.000 0.452 120 K N 0.434 120.837 120.400 0.005 0.000 2.009 120 K HA -0.162 4.251 4.320 0.155 0.000 0.210 120 K C 2.170 178.780 176.600 0.017 0.000 1.049 120 K CA 1.936 58.229 56.287 0.010 0.000 0.929 120 K CB -0.167 32.329 32.500 -0.006 0.000 0.714 120 K HN 0.254 nan 8.250 nan 0.000 0.440 121 V N -2.991 116.940 119.914 0.028 0.000 3.041 121 V HA 0.211 4.424 4.120 0.155 0.000 0.260 121 V C 1.058 177.145 176.094 -0.011 0.000 1.105 121 V CA 1.013 63.323 62.300 0.017 0.000 1.125 121 V CB -0.254 31.589 31.823 0.034 0.000 0.730 121 V HN 0.517 nan 8.190 nan 0.000 0.479 122 G N -0.287 108.508 108.800 -0.007 0.000 2.131 122 G HA2 -0.166 3.887 3.960 0.155 0.000 0.201 122 G HA3 -0.166 3.887 3.960 0.155 0.000 0.201 122 G C -0.089 174.798 174.900 -0.022 0.000 1.000 122 G CA -0.125 44.969 45.100 -0.010 0.000 0.680 122 G HN 0.728 nan 8.290 nan 0.000 0.514 123 V N 1.155 121.052 119.914 -0.028 0.000 2.572 123 V HA 0.198 4.411 4.120 0.155 0.000 0.291 123 V C 1.275 177.396 176.094 0.045 0.000 1.039 123 V CA 0.566 62.852 62.300 -0.024 0.000 1.055 123 V CB 1.308 33.092 31.823 -0.065 0.000 0.969 123 V HN 0.356 nan 8.190 nan 0.000 0.482 124 D N 2.054 122.496 120.400 0.070 0.000 2.240 124 D HA 0.039 4.772 4.640 0.155 0.000 0.206 124 D C 0.820 177.313 176.300 0.321 0.000 0.963 124 D CA 0.967 55.056 54.000 0.150 0.000 0.863 124 D CB 0.659 41.452 40.800 -0.012 0.000 0.973 124 D HN 0.684 nan 8.370 nan 0.000 0.501 125 S N -0.624 115.270 115.700 0.323 0.000 2.579 125 S HA 0.593 5.156 4.470 0.155 0.000 0.272 125 S C -1.002 173.703 174.600 0.176 0.000 1.141 125 S CA -0.819 57.540 58.200 0.266 0.000 0.843 125 S CB 2.723 66.093 63.200 0.282 0.000 1.122 125 S HN -0.159 nan 8.310 nan 0.000 0.468 126 V N 1.776 121.762 119.914 0.121 0.000 2.623 126 V HA 0.550 4.764 4.120 0.155 0.000 0.304 126 V C -1.100 174.966 176.094 -0.047 0.000 1.054 126 V CA -0.611 61.747 62.300 0.097 0.000 0.882 126 V CB 1.671 33.636 31.823 0.236 0.000 1.002 126 V HN 0.923 nan 8.190 nan 0.000 0.424 127 L N 5.773 126.921 121.223 -0.125 0.000 2.316 127 L HA 0.608 5.041 4.340 0.155 0.000 0.280 127 L C -0.820 175.849 176.870 -0.334 0.000 1.006 127 L CA -0.572 54.103 54.840 -0.276 0.000 0.836 127 L CB 1.642 43.525 42.059 -0.294 0.000 1.221 127 L HN 0.492 nan 8.230 nan 0.000 0.418 128 V N 5.857 125.529 119.914 -0.404 0.000 2.322 128 V HA 0.179 4.392 4.120 0.155 0.000 0.258 128 V C 1.298 177.087 176.094 -0.509 0.000 1.074 128 V CA 0.294 62.293 62.300 -0.503 0.000 0.909 128 V CB 0.602 32.023 31.823 -0.670 0.000 1.090 128 V HN 0.991 nan 8.190 nan 0.000 0.486 129 A N 4.343 126.815 122.820 -0.579 0.000 1.917 129 A HA -0.195 4.218 4.320 0.155 0.000 0.219 129 A C 1.684 179.087 177.584 -0.302 0.000 1.182 129 A CA 2.095 53.826 52.037 -0.509 0.000 0.633 129 A CB -0.251 18.305 19.000 -0.740 0.000 0.819 129 A HN 0.892 nan 8.150 nan 0.000 0.448 130 D N -0.944 119.309 120.400 -0.246 0.000 2.358 130 D HA 0.190 4.923 4.640 0.155 0.000 0.224 130 D C -0.216 175.996 176.300 -0.147 0.000 1.123 130 D CA -0.100 53.835 54.000 -0.108 0.000 0.833 130 D CB -0.352 40.450 40.800 0.005 0.000 0.946 130 D HN 0.113 nan 8.370 nan 0.000 0.505 131 V N 2.955 122.723 119.914 -0.243 0.000 2.328 131 V HA 0.303 4.516 4.120 0.155 0.000 0.278 131 V C -1.908 174.120 176.094 -0.111 0.000 1.021 131 V CA -1.455 60.708 62.300 -0.227 0.000 0.838 131 V CB 1.399 32.913 31.823 -0.514 0.000 0.999 131 V HN 0.097 nan 8.190 nan 0.000 0.447 132 P HA 0.153 nan 4.420 nan 0.000 0.272 132 P C 1.103 178.459 177.300 0.093 0.000 1.223 132 P CA -0.114 63.003 63.100 0.030 0.000 0.784 132 P CB 1.495 33.216 31.700 0.034 0.000 0.923 133 V N 1.998 122.002 119.914 0.149 0.000 2.453 133 V HA -0.254 3.959 4.120 0.155 0.000 0.252 133 V C 2.252 178.456 176.094 0.183 0.000 1.068 133 V CA 2.120 64.566 62.300 0.244 0.000 1.070 133 V CB -1.349 30.582 31.823 0.179 0.000 0.664 133 V HN 0.558 nan 8.190 nan 0.000 0.461 134 E N 0.182 120.454 120.200 0.120 0.000 2.204 134 E HA -0.162 4.282 4.350 0.155 0.000 0.195 134 E C 1.669 178.328 176.600 0.099 0.000 0.990 134 E CA 1.021 57.480 56.400 0.098 0.000 0.821 134 E CB -0.110 29.630 29.700 0.068 0.000 0.750 134 E HN 0.716 nan 8.360 nan 0.000 0.477 135 E N -0.520 119.750 120.200 0.117 0.000 2.569 135 E HA 0.079 4.522 4.350 0.155 0.000 0.205 135 E C 0.754 177.486 176.600 0.220 0.000 1.006 135 E CA 0.170 56.657 56.400 0.146 0.000 0.985 135 E CB 0.695 30.486 29.700 0.151 0.000 1.060 135 E HN 0.162 nan 8.360 nan 0.000 0.460 136 S N -0.034 115.787 115.700 0.201 0.000 2.528 136 S HA 0.098 4.661 4.470 0.155 0.000 0.219 136 S C 2.129 176.860 174.600 0.219 0.000 0.985 136 S CA 0.361 58.727 58.200 0.276 0.000 0.914 136 S CB 0.213 63.615 63.200 0.338 0.000 0.776 136 S HN 0.258 nan 8.310 nan 0.000 0.526 137 A N 3.953 126.810 122.820 0.062 0.000 1.896 137 A HA -0.100 4.313 4.320 0.155 0.000 0.220 137 A C 0.540 178.097 177.584 -0.045 0.000 1.206 137 A CA 2.050 54.056 52.037 -0.051 0.000 0.647 137 A CB -1.951 17.008 19.000 -0.069 0.000 0.828 137 A HN 0.627 nan 8.150 nan 0.000 0.455 138 P HA -0.139 nan 4.420 nan 0.000 0.217 138 P C 1.211 178.351 177.300 -0.266 0.000 1.150 138 P CA 1.205 64.190 63.100 -0.192 0.000 0.832 138 P CB -0.282 31.251 31.700 -0.278 0.000 0.787 139 F N 1.527 121.442 119.950 -0.058 0.000 2.128 139 F HA -0.063 4.549 4.527 0.141 0.000 0.295 139 F C 2.860 178.483 175.800 -0.296 0.000 1.100 139 F CA 1.367 59.310 58.000 -0.094 0.000 1.260 139 F CB -1.080 37.918 39.000 -0.005 0.000 1.009 139 F HN -0.129 nan 8.300 nan 0.000 0.476 140 R N 0.585 121.099 120.500 0.024 0.000 2.115 140 R HA -0.133 4.301 4.340 0.155 0.000 0.230 140 R C 1.721 177.944 176.300 -0.129 0.000 1.111 140 R CA 1.505 57.579 56.100 -0.043 0.000 0.976 140 R CB -0.842 29.522 30.300 0.105 0.000 0.870 140 R HN 0.328 nan 8.270 nan 0.000 0.445 141 Q N 0.659 120.374 119.800 -0.142 0.000 2.187 141 Q HA 0.067 4.500 4.340 0.155 0.000 0.199 141 Q C 2.284 178.174 176.000 -0.183 0.000 0.957 141 Q CA 1.287 57.007 55.803 -0.138 0.000 0.857 141 Q CB 0.029 28.699 28.738 -0.113 0.000 0.929 141 Q HN 0.530 nan 8.270 nan 0.000 0.453 142 A N 1.028 123.689 122.820 -0.264 0.000 1.930 142 A HA -0.078 4.335 4.320 0.155 0.000 0.217 142 A C 2.250 179.630 177.584 -0.341 0.000 1.175 142 A CA 1.428 53.318 52.037 -0.246 0.000 0.627 142 A CB -0.688 18.168 19.000 -0.239 0.000 0.815 142 A HN 0.378 nan 8.150 nan 0.000 0.443 143 A N 0.046 122.464 122.820 -0.671 0.000 1.858 143 A HA -0.073 4.340 4.320 0.155 0.000 0.216 143 A C 2.159 179.695 177.584 -0.080 0.000 1.190 143 A CA 1.527 53.337 52.037 -0.378 0.000 0.617 143 A CB -0.710 18.128 19.000 -0.270 0.000 0.827 143 A HN 0.462 nan 8.150 nan 0.000 0.443 144 L N -1.021 120.146 121.223 -0.094 0.000 2.079 144 L HA -0.206 4.227 4.340 0.155 0.000 0.210 144 L C 2.802 179.632 176.870 -0.068 0.000 1.081 144 L CA 1.483 56.297 54.840 -0.042 0.000 0.752 144 L CB -0.503 41.532 42.059 -0.039 0.000 0.896 144 L HN 0.379 nan 8.230 nan 0.000 0.433 145 R N -1.098 119.316 120.500 -0.144 0.000 2.189 145 R HA -0.074 4.359 4.340 0.155 0.000 0.223 145 R C 1.027 177.106 176.300 -0.369 0.000 1.092 145 R CA 0.687 56.630 56.100 -0.262 0.000 0.989 145 R CB -0.106 29.977 30.300 -0.362 0.000 0.876 145 R HN 0.487 nan 8.270 nan 0.000 0.457 146 H N 0.146 119.224 119.070 0.013 0.000 2.486 146 H HA 0.194 4.816 4.556 0.111 0.000 0.284 146 H C -0.100 175.266 175.328 0.063 0.000 1.103 146 H CA -0.306 55.773 56.048 0.052 0.000 1.089 146 H CB 0.342 30.164 29.762 0.099 0.000 1.603 146 H HN 0.144 nan 8.280 nan 0.000 0.557 147 N N 0.566 119.333 118.700 0.112 0.000 2.735 147 N HA -0.155 4.679 4.740 0.155 0.000 0.248 147 N C -0.489 175.103 175.510 0.137 0.000 1.083 147 N CA 0.449 53.562 53.050 0.105 0.000 0.703 147 N CB -1.495 37.047 38.487 0.092 0.000 1.005 147 N HN 0.085 nan 8.380 nan 0.000 0.550 148 V N 0.129 120.140 119.914 0.162 0.000 2.555 148 V HA 0.692 4.905 4.120 0.155 0.000 0.302 148 V C 0.571 176.762 176.094 0.161 0.000 1.038 148 V CA -1.000 61.417 62.300 0.195 0.000 0.887 148 V CB 1.984 33.986 31.823 0.299 0.000 0.991 148 V HN 0.343 nan 8.190 nan 0.000 0.434 149 A N 7.458 130.380 122.820 0.169 0.000 2.404 149 A HA 0.628 5.041 4.320 0.155 0.000 0.273 149 A C -2.323 175.287 177.584 0.043 0.000 1.144 149 A CA -1.247 50.854 52.037 0.108 0.000 0.806 149 A CB 0.051 19.119 19.000 0.113 0.000 1.080 149 A HN 0.585 nan 8.150 nan 0.000 0.509 150 P HA 0.311 nan 4.420 nan 0.000 0.287 150 P C -0.739 176.413 177.300 -0.246 0.000 1.281 150 P CA -0.102 62.941 63.100 -0.095 0.000 0.781 150 P CB 1.101 32.781 31.700 -0.033 0.000 0.903 151 I N 4.373 124.685 120.570 -0.431 0.000 2.392 151 I HA 0.389 4.652 4.170 0.155 0.000 0.295 151 I C 0.367 176.090 176.117 -0.657 0.000 0.985 151 I CA -0.666 60.332 61.300 -0.504 0.000 1.221 151 I CB 0.214 37.877 38.000 -0.563 0.000 1.366 151 I HN 0.243 nan 8.210 nan 0.000 0.467 152 F N 5.094 124.952 119.950 -0.153 0.000 2.522 152 F HA 0.537 5.161 4.527 0.161 0.000 0.324 152 F C 0.388 176.176 175.800 -0.020 0.000 1.077 152 F CA -0.674 57.282 58.000 -0.072 0.000 0.944 152 F CB 1.662 40.649 39.000 -0.022 0.000 1.175 152 F HN 0.164 nan 8.300 nan 0.000 0.468 153 I N 2.522 123.191 120.570 0.164 0.000 2.342 153 I HA 0.211 4.475 4.170 0.155 0.000 0.291 153 I C -0.618 175.593 176.117 0.157 0.000 1.010 153 I CA -0.434 60.975 61.300 0.182 0.000 1.308 153 I CB 1.084 39.133 38.000 0.083 0.000 1.400 153 I HN 0.506 nan 8.210 nan 0.000 0.488 154 C N 9.942 129.324 119.300 0.136 0.000 2.251 154 C HA 0.544 5.097 4.460 0.155 0.000 0.323 154 C C -2.029 172.976 174.990 0.025 0.000 1.241 154 C CA -1.968 57.084 59.018 0.058 0.000 1.601 154 C CB 0.384 28.140 27.740 0.027 0.000 2.251 154 C HN 0.532 nan 8.230 nan 0.000 0.488 155 P HA 0.273 nan 4.420 nan 0.000 0.274 155 P C -2.332 174.952 177.300 -0.027 0.000 1.246 155 P CA -0.935 62.164 63.100 -0.003 0.000 0.795 155 P CB 0.494 32.195 31.700 0.001 0.000 1.006 156 P HA -0.149 nan 4.420 nan 0.000 0.215 156 P C 0.540 177.817 177.300 -0.037 0.000 1.153 156 P CA 1.712 64.788 63.100 -0.041 0.000 0.853 156 P CB -0.381 31.299 31.700 -0.034 0.000 0.788 157 N N -1.102 117.581 118.700 -0.027 0.000 2.558 157 N HA 0.320 5.153 4.740 0.155 0.000 0.281 157 N C -0.358 175.133 175.510 -0.030 0.000 1.219 157 N CA -0.516 52.519 53.050 -0.025 0.000 0.942 157 N CB -0.544 37.935 38.487 -0.012 0.000 1.241 157 N HN -0.052 nan 8.380 nan 0.000 0.511 158 A N 0.852 123.646 122.820 -0.042 0.000 2.454 158 A HA 0.277 4.690 4.320 0.155 0.000 0.260 158 A C 0.278 177.830 177.584 -0.053 0.000 1.106 158 A CA -0.619 51.392 52.037 -0.043 0.000 0.780 158 A CB 0.040 19.013 19.000 -0.044 0.000 1.044 158 A HN 0.624 nan 8.150 nan 0.000 0.498 159 D N 1.641 122.015 120.400 -0.044 0.000 2.393 159 D HA 0.019 4.752 4.640 0.155 0.000 0.246 159 D C 0.614 176.884 176.300 -0.051 0.000 1.275 159 D CA -0.002 53.973 54.000 -0.041 0.000 0.979 159 D CB 0.219 40.998 40.800 -0.035 0.000 1.101 159 D HN 0.495 nan 8.370 nan 0.000 0.505 160 D N -1.199 119.176 120.400 -0.041 0.000 2.144 160 D HA -0.169 4.564 4.640 0.155 0.000 0.199 160 D C 1.068 177.279 176.300 -0.148 0.000 0.984 160 D CA 1.214 55.184 54.000 -0.051 0.000 0.834 160 D CB 0.033 40.819 40.800 -0.023 0.000 0.955 160 D HN 0.303 nan 8.370 nan 0.000 0.465 161 D N -0.267 120.055 120.400 -0.131 0.000 2.078 161 D HA -0.151 4.582 4.640 0.155 0.000 0.193 161 D C 2.045 178.235 176.300 -0.182 0.000 0.990 161 D CA 0.562 54.464 54.000 -0.164 0.000 0.827 161 D CB -0.604 40.129 40.800 -0.113 0.000 0.975 161 D HN 0.194 nan 8.370 nan 0.000 0.451 162 L N 0.753 121.898 121.223 -0.130 0.000 2.043 162 L HA -0.170 4.263 4.340 0.155 0.000 0.212 162 L C 2.205 178.983 176.870 -0.152 0.000 1.075 162 L CA 1.469 56.235 54.840 -0.124 0.000 0.752 162 L CB -0.588 41.427 42.059 -0.072 0.000 0.891 162 L HN 0.068 nan 8.230 nan 0.000 0.432 163 L N -1.147 120.003 121.223 -0.122 0.000 2.083 163 L HA -0.228 4.205 4.340 0.155 0.000 0.209 163 L C 2.724 179.500 176.870 -0.157 0.000 1.083 163 L CA 1.427 56.222 54.840 -0.074 0.000 0.752 163 L CB -0.535 41.554 42.059 0.050 0.000 0.899 163 L HN 0.245 nan 8.230 nan 0.000 0.433 164 R N -0.588 119.702 120.500 -0.349 0.000 2.092 164 R HA -0.163 4.270 4.340 0.155 0.000 0.231 164 R C 2.322 178.379 176.300 -0.404 0.000 1.119 164 R CA 1.128 56.944 56.100 -0.474 0.000 0.970 164 R CB -0.225 29.737 30.300 -0.563 0.000 0.864 164 R HN 0.414 nan 8.270 nan 0.000 0.440 165 Q N 0.640 120.181 119.800 -0.432 0.000 2.046 165 Q HA -0.085 4.348 4.340 0.155 0.000 0.200 165 Q C 2.111 177.673 176.000 -0.731 0.000 0.975 165 Q CA 1.252 56.653 55.803 -0.670 0.000 0.836 165 Q CB 0.071 28.504 28.738 -0.509 0.000 0.896 165 Q HN 0.319 nan 8.270 nan 0.000 0.428 166 I N 0.350 120.653 120.570 -0.445 0.000 2.226 166 I HA -0.286 3.977 4.170 0.155 0.000 0.245 166 I C 2.307 178.264 176.117 -0.266 0.000 1.100 166 I CA 1.016 62.096 61.300 -0.368 0.000 1.374 166 I CB -0.352 37.558 38.000 -0.151 0.000 1.057 166 I HN 0.230 nan 8.210 nan 0.000 0.413 167 A N -0.530 122.173 122.820 -0.195 0.000 1.969 167 A HA -0.206 4.207 4.320 0.155 0.000 0.218 167 A C 2.471 179.975 177.584 -0.134 0.000 1.169 167 A CA 2.083 54.059 52.037 -0.100 0.000 0.635 167 A CB -0.564 18.432 19.000 -0.007 0.000 0.810 167 A HN 0.407 nan 8.150 nan 0.000 0.445 168 S N -1.864 113.676 115.700 -0.268 0.000 2.377 168 S HA -0.059 4.505 4.470 0.155 0.000 0.223 168 S C 1.874 176.410 174.600 -0.107 0.000 1.030 168 S CA 1.156 59.212 58.200 -0.241 0.000 0.970 168 S CB -0.398 62.560 63.200 -0.402 0.000 0.830 168 S HN 0.575 nan 8.310 nan 0.000 0.473 169 Y N 1.741 121.891 120.300 -0.249 0.000 2.365 169 Y HA 0.362 5.005 4.550 0.156 0.000 0.293 169 Y C 1.799 177.697 175.900 -0.003 0.000 1.119 169 Y CA -0.494 57.460 58.100 -0.243 0.000 1.203 169 Y CB -1.304 36.765 38.460 -0.653 0.000 1.026 169 Y HN 0.275 nan 8.280 nan 0.000 0.549 170 G N 1.022 109.903 108.800 0.135 0.000 2.572 170 G HA2 0.498 4.552 3.960 0.155 0.000 0.261 170 G HA3 0.498 4.552 3.960 0.155 0.000 0.261 170 G C -0.067 174.915 174.900 0.135 0.000 1.197 170 G CA -0.452 44.833 45.100 0.308 0.000 0.870 170 G HN -0.049 nan 8.290 nan 0.000 0.548 171 R N -0.812 119.733 120.500 0.075 0.000 2.764 171 R HA 0.608 5.042 4.340 0.155 0.000 0.270 171 R C 0.716 176.983 176.300 -0.055 0.000 1.014 171 R CA -0.001 56.122 56.100 0.038 0.000 0.904 171 R CB 1.106 31.451 30.300 0.076 0.000 1.236 171 R HN 1.365 nan 8.270 nan 0.000 0.466 172 G N 1.002 109.814 108.800 0.020 0.000 5.155 172 G HA2 -0.334 3.719 3.960 0.155 0.000 0.239 172 G HA3 -0.334 3.719 3.960 0.155 0.000 0.239 172 G C -0.247 174.677 174.900 0.040 0.000 1.409 172 G CA 0.810 45.879 45.100 -0.051 0.000 0.927 172 G HN 0.722 nan 8.290 nan 0.000 0.710 173 F N -1.709 118.134 119.950 -0.179 0.000 2.741 173 F HA 0.750 5.367 4.527 0.152 0.000 0.313 173 F C -0.661 175.120 175.800 -0.031 0.000 1.153 173 F CA -0.517 57.425 58.000 -0.097 0.000 0.931 173 F CB 1.080 40.071 39.000 -0.014 0.000 1.335 173 F HN 0.240 nan 8.300 nan 0.000 0.460 174 T N 1.646 116.293 114.554 0.155 0.000 2.771 174 T HA 0.275 4.718 4.350 0.155 0.000 0.281 174 T C -1.641 173.225 174.700 0.277 0.000 0.982 174 T CA -0.274 61.886 62.100 0.100 0.000 0.978 174 T CB 0.609 69.512 68.868 0.059 0.000 0.930 174 T HN 0.625 nan 8.240 nan 0.000 0.447 175 Y N 4.388 124.765 120.300 0.128 0.000 2.404 175 Y HA 0.447 5.090 4.550 0.155 0.000 0.344 175 Y C -0.850 175.083 175.900 0.055 0.000 0.995 175 Y CA -1.194 57.013 58.100 0.178 0.000 1.201 175 Y CB 0.219 38.760 38.460 0.136 0.000 1.151 175 Y HN 0.386 nan 8.280 nan 0.000 0.517 176 L N 7.615 128.629 121.223 -0.349 0.000 2.281 176 L HA 0.204 4.637 4.340 0.155 0.000 0.285 176 L C -0.393 176.222 176.870 -0.424 0.000 1.074 176 L CA -0.292 54.382 54.840 -0.277 0.000 0.817 176 L CB 0.564 42.471 42.059 -0.254 0.000 1.168 176 L HN 0.648 nan 8.230 nan 0.000 0.434 177 L N 2.915 124.069 121.223 -0.116 0.000 2.483 177 L HA 0.113 4.546 4.340 0.155 0.000 0.276 177 L C 0.866 177.646 176.870 -0.150 0.000 1.213 177 L CA 0.725 55.560 54.840 -0.009 0.000 0.843 177 L CB 0.735 42.827 42.059 0.055 0.000 1.107 177 L HN 0.742 nan 8.230 nan 0.000 0.487 178 S N 2.936 118.562 115.700 -0.123 0.000 2.558 178 S HA 0.092 4.655 4.470 0.155 0.000 0.288 178 S C 1.423 175.954 174.600 -0.115 0.000 1.318 178 S CA -0.261 57.827 58.200 -0.187 0.000 1.056 178 S CB 0.554 63.705 63.200 -0.082 0.000 0.853 178 S HN 0.766 nan 8.310 nan 0.000 0.505 179 R N 3.108 123.530 120.500 -0.131 0.000 2.127 179 R HA 0.172 4.605 4.340 0.155 0.000 0.228 179 R C 0.872 177.160 176.300 -0.021 0.000 1.125 179 R CA 2.002 58.064 56.100 -0.063 0.000 0.904 179 R CB -0.972 29.303 30.300 -0.043 0.000 0.831 179 R HN 0.808 nan 8.270 nan 0.000 0.431 190 A N 2.136 124.960 122.820 0.006 0.000 2.520 190 A HA 0.530 4.943 4.320 0.155 0.000 0.245 190 A C 0.203 177.795 177.584 0.013 0.000 1.072 190 A CA 0.227 52.265 52.037 0.001 0.000 0.761 190 A CB -0.401 18.598 19.000 -0.002 0.000 1.004 190 A HN 0.994 nan 8.150 nan 0.000 0.499 191 L N 4.728 125.955 121.223 0.007 0.000 2.371 191 L HA 0.323 4.756 4.340 0.155 0.000 0.272 191 L C -1.636 175.258 176.870 0.040 0.000 1.124 191 L CA -1.801 53.063 54.840 0.041 0.000 0.816 191 L CB 0.781 42.831 42.059 -0.015 0.000 1.129 191 L HN 0.559 nan 8.230 nan 0.000 0.448 192 P HA -0.025 nan 4.420 nan 0.000 0.268 192 P C 1.020 178.350 177.300 0.050 0.000 1.204 192 P CA -0.145 62.987 63.100 0.054 0.000 0.768 192 P CB 1.225 32.958 31.700 0.056 0.000 0.842 193 L N 2.643 123.878 121.223 0.020 0.000 2.054 193 L HA -0.324 4.109 4.340 0.155 0.000 0.220 193 L C 2.129 179.011 176.870 0.020 0.000 1.081 193 L CA 1.965 56.807 54.840 0.004 0.000 0.780 193 L CB -0.472 41.588 42.059 0.001 0.000 0.893 193 L HN 0.448 nan 8.230 nan 0.000 0.438 194 N N -1.072 117.650 118.700 0.037 0.000 2.061 194 N HA -0.289 4.544 4.740 0.155 0.000 0.193 194 N C 1.697 177.254 175.510 0.079 0.000 1.030 194 N CA 1.976 55.050 53.050 0.040 0.000 0.856 194 N CB -0.794 37.712 38.487 0.031 0.000 1.023 194 N HN 0.623 nan 8.380 nan 0.000 0.424 195 H N 0.440 119.494 119.070 -0.026 0.000 2.270 195 H HA -0.094 4.556 4.556 0.156 0.000 0.299 195 H C 2.241 177.548 175.328 -0.035 0.000 1.077 195 H CA 1.139 57.169 56.048 -0.030 0.000 1.294 195 H CB -0.062 29.688 29.762 -0.020 0.000 1.371 195 H HN 0.023 nan 8.280 nan 0.000 0.491 196 L N 0.785 121.972 121.223 -0.060 0.000 2.013 196 L HA -0.193 4.240 4.340 0.155 0.000 0.212 196 L C 2.472 179.292 176.870 -0.082 0.000 1.073 196 L CA 1.339 56.094 54.840 -0.142 0.000 0.753 196 L CB -0.640 41.359 42.059 -0.099 0.000 0.890 196 L HN 0.202 nan 8.230 nan 0.000 0.432 197 V N -0.367 119.521 119.914 -0.043 0.000 2.307 197 V HA -0.269 3.944 4.120 0.155 0.000 0.245 197 V C 2.758 178.821 176.094 -0.052 0.000 1.045 197 V CA 1.552 63.826 62.300 -0.043 0.000 1.024 197 V CB -1.326 30.480 31.823 -0.027 0.000 0.651 197 V HN 0.607 nan 8.190 nan 0.000 0.449 198 A N -0.277 122.527 122.820 -0.025 0.000 1.892 198 A HA -0.295 4.118 4.320 0.155 0.000 0.218 198 A C 2.319 179.837 177.584 -0.109 0.000 1.188 198 A CA 2.298 54.313 52.037 -0.037 0.000 0.631 198 A CB -0.486 18.528 19.000 0.023 0.000 0.822 198 A HN 0.541 nan 8.150 nan 0.000 0.447 199 K N -0.672 119.659 120.400 -0.115 0.000 2.025 199 K HA -0.006 4.407 4.320 0.155 0.000 0.207 199 K C 1.945 178.334 176.600 -0.352 0.000 1.049 199 K CA 1.317 57.438 56.287 -0.277 0.000 0.933 199 K CB -0.389 32.020 32.500 -0.152 0.000 0.714 199 K HN 0.475 nan 8.250 nan 0.000 0.438 200 L N 1.248 122.389 121.223 -0.137 0.000 2.079 200 L HA -0.243 4.190 4.340 0.155 0.000 0.210 200 L C 2.261 179.071 176.870 -0.100 0.000 1.081 200 L CA 1.480 56.285 54.840 -0.059 0.000 0.752 200 L CB -0.333 41.703 42.059 -0.038 0.000 0.896 200 L HN 0.168 nan 8.230 nan 0.000 0.433 201 K N -0.333 119.989 120.400 -0.130 0.000 2.148 201 K HA -0.209 4.204 4.320 0.155 0.000 0.204 201 K C 1.965 178.471 176.600 -0.156 0.000 1.050 201 K CA 1.096 57.315 56.287 -0.115 0.000 0.942 201 K CB -0.072 32.370 32.500 -0.096 0.000 0.724 201 K HN 0.330 nan 8.250 nan 0.000 0.446 202 E N 0.153 120.177 120.200 -0.294 0.000 2.204 202 E HA -0.152 4.291 4.350 0.155 0.000 0.194 202 E C 0.402 176.788 176.600 -0.356 0.000 0.989 202 E CA 0.881 57.043 56.400 -0.396 0.000 0.824 202 E CB 0.216 29.535 29.700 -0.635 0.000 0.756 202 E HN 0.314 nan 8.360 nan 0.000 0.477 203 Y N 0.750 121.022 120.300 -0.047 0.000 2.571 203 Y HA 0.248 4.891 4.550 0.154 0.000 0.275 203 Y C 0.065 175.928 175.900 -0.061 0.000 1.179 203 Y CA -0.535 57.529 58.100 -0.060 0.000 1.242 203 Y CB -0.114 38.298 38.460 -0.080 0.000 1.126 203 Y HN 0.015 nan 8.280 nan 0.000 0.524 204 N N -1.034 117.689 118.700 0.040 0.000 2.741 204 N HA -0.192 4.641 4.740 0.155 0.000 0.250 204 N C 0.288 175.801 175.510 0.005 0.000 1.115 204 N CA 0.782 53.840 53.050 0.013 0.000 0.724 204 N CB -1.328 37.172 38.487 0.021 0.000 1.090 204 N HN 0.360 nan 8.380 nan 0.000 0.558 205 A N -0.026 122.796 122.820 0.003 0.000 2.406 205 A HA 0.642 5.055 4.320 0.155 0.000 0.243 205 A C 1.052 178.618 177.584 -0.029 0.000 1.082 205 A CA 0.327 52.358 52.037 -0.010 0.000 0.786 205 A CB 0.370 19.367 19.000 -0.005 0.000 1.029 205 A HN 0.611 nan 8.150 nan 0.000 0.495 206 A N 2.113 124.919 122.820 -0.024 0.000 2.466 206 A HA 0.497 4.910 4.320 0.155 0.000 0.238 206 A C -2.223 175.305 177.584 -0.094 0.000 1.074 206 A CA -0.995 51.016 52.037 -0.043 0.000 0.774 206 A CB -0.849 18.140 19.000 -0.018 0.000 1.015 206 A HN 0.631 nan 8.150 nan 0.000 0.498 207 P HA 0.032 nan 4.420 nan 0.000 0.257 207 P C -2.394 174.809 177.300 -0.163 0.000 1.162 207 P CA -0.118 62.753 63.100 -0.382 0.000 0.762 207 P CB -0.056 30.964 31.700 -1.133 0.000 0.753 208 P HA 0.154 nan 4.420 nan 0.000 0.281 208 P C -0.861 176.440 177.300 0.001 0.000 1.252 208 P CA 0.277 63.370 63.100 -0.013 0.000 0.778 208 P CB 0.903 32.581 31.700 -0.037 0.000 0.895 209 L N 2.834 124.078 121.223 0.036 0.000 2.325 209 L HA 0.349 4.782 4.340 0.155 0.000 0.281 209 L C 0.530 177.311 176.870 -0.148 0.000 1.004 209 L CA -1.002 53.827 54.840 -0.019 0.000 0.823 209 L CB 1.936 43.950 42.059 -0.074 0.000 1.236 209 L HN 0.310 nan 8.230 nan 0.000 0.415 210 Q N 2.141 121.863 119.800 -0.131 0.000 2.296 210 Q HA 0.391 4.824 4.340 0.155 0.000 0.262 210 Q C 0.018 175.748 176.000 -0.450 0.000 0.981 210 Q CA 0.008 55.623 55.803 -0.313 0.000 0.905 210 Q CB 1.585 30.177 28.738 -0.244 0.000 1.186 210 Q HN 0.671 nan 8.270 nan 0.000 0.399 211 G N 2.605 110.963 108.800 -0.737 0.000 2.448 211 G HA2 0.463 4.517 3.960 0.155 0.000 0.285 211 G HA3 0.463 4.517 3.960 0.155 0.000 0.285 211 G C -0.662 173.912 174.900 -0.543 0.000 1.176 211 G CA -0.400 44.337 45.100 -0.604 0.000 0.852 211 G HN 0.742 nan 8.290 nan 0.000 0.530 212 F N -0.212 119.731 119.950 -0.011 0.000 2.570 212 F HA 0.322 4.941 4.527 0.154 0.000 0.290 212 F C 2.132 177.972 175.800 0.067 0.000 0.910 212 F CA 0.838 58.859 58.000 0.036 0.000 1.119 212 F CB 0.393 39.429 39.000 0.061 0.000 0.922 212 F HN 0.776 nan 8.300 nan 0.000 0.703 213 G N 1.418 110.387 108.800 0.281 0.000 3.206 213 G HA2 -0.281 3.772 3.960 0.155 0.000 0.217 213 G HA3 -0.281 3.772 3.960 0.155 0.000 0.217 213 G C 0.150 175.187 174.900 0.229 0.000 1.350 213 G CA 0.272 45.501 45.100 0.215 0.000 0.836 213 G HN 0.222 nan 8.290 nan 0.000 0.548 214 I N 1.356 122.065 120.570 0.233 0.000 2.680 214 I HA 0.556 4.819 4.170 0.155 0.000 0.291 214 I C -0.327 175.865 176.117 0.125 0.000 1.244 214 I CA -0.085 61.313 61.300 0.165 0.000 1.042 214 I CB 2.388 40.462 38.000 0.124 0.000 1.277 214 I HN 0.682 nan 8.210 nan 0.000 0.423 215 S N 4.043 119.750 115.700 0.012 0.000 2.607 215 S HA 0.937 5.500 4.470 0.155 0.000 0.273 215 S C -0.934 173.578 174.600 -0.147 0.000 1.148 215 S CA -0.767 57.319 58.200 -0.189 0.000 0.833 215 S CB 2.267 65.027 63.200 -0.734 0.000 1.130 215 S HN 0.774 nan 8.310 nan 0.000 0.470 216 A N 0.795 123.505 122.820 -0.183 0.000 2.330 216 A HA 0.879 5.292 4.320 0.155 0.000 0.329 216 A C -2.231 175.250 177.584 -0.173 0.000 1.135 216 A CA -2.332 49.632 52.037 -0.122 0.000 0.817 216 A CB 0.298 19.257 19.000 -0.069 0.000 1.269 216 A HN 0.584 nan 8.150 nan 0.000 0.469 217 P HA -0.207 nan 4.420 nan 0.000 0.216 217 P C 0.633 177.863 177.300 -0.117 0.000 1.153 217 P CA 2.046 65.055 63.100 -0.152 0.000 0.858 217 P CB -0.005 31.616 31.700 -0.132 0.000 0.789 218 D N -0.935 119.413 120.400 -0.086 0.000 2.178 218 D HA -0.207 4.526 4.640 0.155 0.000 0.201 218 D C 1.791 178.064 176.300 -0.044 0.000 0.980 218 D CA 1.178 55.146 54.000 -0.053 0.000 0.842 218 D CB -1.022 39.758 40.800 -0.034 0.000 0.948 218 D HN 0.239 nan 8.370 nan 0.000 0.472 219 Q N 0.056 119.804 119.800 -0.086 0.000 2.123 219 Q HA -0.032 4.401 4.340 0.155 0.000 0.199 219 Q C 2.366 178.332 176.000 -0.057 0.000 0.966 219 Q CA 0.902 56.666 55.803 -0.065 0.000 0.845 219 Q CB 0.131 28.759 28.738 -0.182 0.000 0.907 219 Q HN 0.259 nan 8.270 nan 0.000 0.439 220 V N 1.363 121.173 119.914 -0.173 0.000 2.307 220 V HA -0.270 3.943 4.120 0.155 0.000 0.245 220 V C 2.276 178.388 176.094 0.031 0.000 1.045 220 V CA 1.901 64.163 62.300 -0.063 0.000 1.024 220 V CB -0.485 31.280 31.823 -0.096 0.000 0.651 220 V HN 0.312 nan 8.190 nan 0.000 0.449 221 K N 0.415 120.811 120.400 -0.007 0.000 2.063 221 K HA -0.211 4.202 4.320 0.155 0.000 0.208 221 K C 2.146 178.768 176.600 0.037 0.000 1.048 221 K CA 1.714 58.008 56.287 0.011 0.000 0.928 221 K CB -0.365 32.129 32.500 -0.010 0.000 0.713 221 K HN 0.424 nan 8.250 nan 0.000 0.442 222 A N 0.822 123.670 122.820 0.046 0.000 1.933 222 A HA -0.088 4.325 4.320 0.155 0.000 0.218 222 A C 2.290 179.923 177.584 0.082 0.000 1.175 222 A CA 1.799 53.872 52.037 0.060 0.000 0.628 222 A CB -0.722 18.318 19.000 0.067 0.000 0.814 222 A HN 0.501 nan 8.150 nan 0.000 0.444 223 A N -0.104 122.794 122.820 0.130 0.000 1.898 223 A HA -0.030 4.383 4.320 0.155 0.000 0.216 223 A C 2.099 179.735 177.584 0.087 0.000 1.181 223 A CA 1.455 53.573 52.037 0.135 0.000 0.620 223 A CB -0.527 18.619 19.000 0.243 0.000 0.819 223 A HN 0.486 nan 8.150 nan 0.000 0.442 224 I N -0.216 120.406 120.570 0.087 0.000 2.353 224 I HA -0.183 4.080 4.170 0.155 0.000 0.248 224 I C 1.525 177.669 176.117 0.045 0.000 1.119 224 I CA 1.175 62.514 61.300 0.066 0.000 1.417 224 I CB -0.381 37.660 38.000 0.069 0.000 1.078 224 I HN 0.210 nan 8.210 nan 0.000 0.421 225 D N 1.220 121.645 120.400 0.041 0.000 2.219 225 D HA -0.092 4.641 4.640 0.155 0.000 0.205 225 D C 2.007 178.322 176.300 0.025 0.000 0.970 225 D CA 1.156 55.173 54.000 0.029 0.000 0.851 225 D CB 0.008 40.823 40.800 0.025 0.000 0.943 225 D HN 0.318 nan 8.370 nan 0.000 0.488 226 A N -0.561 122.277 122.820 0.030 0.000 2.238 226 A HA 0.429 4.842 4.320 0.155 0.000 0.208 226 A C 1.727 179.320 177.584 0.016 0.000 1.177 226 A CA 1.042 53.092 52.037 0.023 0.000 0.804 226 A CB -0.067 18.949 19.000 0.027 0.000 0.823 226 A HN 0.247 nan 8.150 nan 0.000 0.482 227 G N -2.193 106.617 108.800 0.017 0.000 2.179 227 G HA2 0.132 4.186 3.960 0.155 0.000 0.220 227 G HA3 0.132 4.186 3.960 0.155 0.000 0.220 227 G C 0.463 175.366 174.900 0.005 0.000 0.990 227 G CA 0.086 45.190 45.100 0.008 0.000 0.646 227 G HN 1.521 nan 8.290 nan 0.000 0.517 228 A N 0.375 123.205 122.820 0.016 0.000 2.445 228 A HA 0.751 5.164 4.320 0.155 0.000 0.242 228 A C 1.694 179.297 177.584 0.032 0.000 1.075 228 A CA 1.075 53.120 52.037 0.014 0.000 0.777 228 A CB 0.564 19.582 19.000 0.030 0.000 1.013 228 A HN 1.754 nan 8.150 nan 0.000 0.493 229 A N 1.278 124.108 122.820 0.017 0.000 2.167 229 A HA 0.476 4.889 4.320 0.155 0.000 0.214 229 A C 1.224 178.909 177.584 0.169 0.000 1.151 229 A CA 1.600 53.671 52.037 0.057 0.000 0.735 229 A CB -0.649 18.293 19.000 -0.097 0.000 0.802 229 A HN 2.439 nan 8.150 nan 0.000 0.467 230 G N -2.902 105.980 108.800 0.136 0.000 2.333 230 G HA2 0.594 4.647 3.960 0.155 0.000 0.288 230 G HA3 0.594 4.647 3.960 0.155 0.000 0.288 230 G C -1.197 173.792 174.900 0.148 0.000 1.286 230 G CA -0.044 45.152 45.100 0.160 0.000 0.865 230 G HN 1.294 nan 8.290 nan 0.000 0.506 231 A N -0.810 122.117 122.820 0.179 0.000 2.475 231 A HA 0.849 5.262 4.320 0.155 0.000 0.301 231 A C -1.067 176.588 177.584 0.118 0.000 1.059 231 A CA -0.550 51.625 52.037 0.231 0.000 0.710 231 A CB 1.349 20.607 19.000 0.430 0.000 1.288 231 A HN 0.995 nan 8.150 nan 0.000 0.408 232 I N 1.512 122.148 120.570 0.110 0.000 2.389 232 I HA 0.541 4.804 4.170 0.155 0.000 0.288 232 I C 0.044 176.285 176.117 0.206 0.000 0.999 232 I CA -0.289 61.037 61.300 0.044 0.000 1.129 232 I CB 1.957 39.988 38.000 0.052 0.000 1.288 232 I HN 0.553 nan 8.210 nan 0.000 0.444 233 S N 3.858 119.658 115.700 0.168 0.000 2.548 233 S HA 0.760 5.323 4.470 0.155 0.000 0.276 233 S C -0.233 174.529 174.600 0.271 0.000 1.129 233 S CA -0.493 57.874 58.200 0.280 0.000 0.931 233 S CB 1.645 65.025 63.200 0.301 0.000 1.068 233 S HN 0.744 nan 8.310 nan 0.000 0.480 234 G N 1.580 110.571 108.800 0.318 0.000 2.543 234 G HA2 0.662 4.715 3.960 0.155 0.000 0.290 234 G HA3 0.662 4.715 3.960 0.155 0.000 0.290 234 G C -0.534 174.497 174.900 0.218 0.000 1.310 234 G CA -0.114 45.202 45.100 0.360 0.000 1.025 234 G HN 1.590 nan 8.290 nan 0.000 0.502 235 S N -2.673 113.118 115.700 0.152 0.000 2.560 235 S HA 0.558 5.121 4.470 0.155 0.000 0.283 235 S C 0.388 175.007 174.600 0.032 0.000 1.141 235 S CA 0.263 58.514 58.200 0.085 0.000 0.902 235 S CB 1.331 64.571 63.200 0.066 0.000 1.104 235 S HN 1.476 nan 8.310 nan 0.000 0.454 236 A N 2.626 125.455 122.820 0.014 0.000 1.930 236 A HA 0.169 4.582 4.320 0.155 0.000 0.215 236 A C 1.868 179.412 177.584 -0.066 0.000 1.176 236 A CA 0.898 52.931 52.037 -0.006 0.000 0.632 236 A CB -0.660 18.345 19.000 0.008 0.000 0.819 236 A HN 0.804 nan 8.150 nan 0.000 0.445 237 I N 0.059 120.539 120.570 -0.149 0.000 2.179 237 I HA -0.171 4.092 4.170 0.155 0.000 0.242 237 I C 2.510 178.480 176.117 -0.245 0.000 1.088 237 I CA 1.136 62.250 61.300 -0.309 0.000 1.357 237 I CB -1.299 36.248 38.000 -0.755 0.000 1.051 237 I HN 0.124 nan 8.210 nan 0.000 0.409 238 V N 0.909 120.718 119.914 -0.175 0.000 2.332 238 V HA -0.260 3.953 4.120 0.155 0.000 0.248 238 V C 2.627 178.677 176.094 -0.074 0.000 1.055 238 V CA 1.553 63.788 62.300 -0.108 0.000 1.038 238 V CB -0.642 31.146 31.823 -0.058 0.000 0.651 238 V HN 0.346 nan 8.190 nan 0.000 0.450 239 K N -0.307 120.058 120.400 -0.059 0.000 2.097 239 K HA -0.034 4.379 4.320 0.155 0.000 0.205 239 K C 2.014 178.605 176.600 -0.013 0.000 1.050 239 K CA 1.421 57.685 56.287 -0.038 0.000 0.938 239 K CB -0.386 32.101 32.500 -0.022 0.000 0.718 239 K HN 0.443 nan 8.250 nan 0.000 0.442 240 I N 0.624 121.193 120.570 -0.002 0.000 2.252 240 I HA -0.263 4.000 4.170 0.155 0.000 0.245 240 I C 2.274 178.460 176.117 0.116 0.000 1.102 240 I CA 1.036 62.389 61.300 0.088 0.000 1.385 240 I CB -0.213 37.805 38.000 0.030 0.000 1.064 240 I HN 0.051 nan 8.210 nan 0.000 0.414 241 I N 0.580 121.156 120.570 0.010 0.000 2.226 241 I HA -0.297 3.966 4.170 0.155 0.000 0.245 241 I C 2.603 178.727 176.117 0.011 0.000 1.100 241 I CA 1.363 62.672 61.300 0.016 0.000 1.374 241 I CB -0.386 37.595 38.000 -0.031 0.000 1.057 241 I HN 0.289 nan 8.210 nan 0.000 0.413 242 E N 1.145 121.333 120.200 -0.020 0.000 2.097 242 E HA -0.238 4.205 4.350 0.155 0.000 0.196 242 E C 0.880 177.445 176.600 -0.058 0.000 1.000 242 E CA 1.016 57.393 56.400 -0.038 0.000 0.804 242 E CB 0.083 29.752 29.700 -0.051 0.000 0.740 242 E HN 0.567 nan 8.360 nan 0.000 0.454 243 Q N -1.934 117.813 119.800 -0.089 0.000 2.180 243 Q HA 0.180 4.613 4.340 0.155 0.000 0.241 243 Q C -0.034 175.849 176.000 -0.195 0.000 0.970 243 Q CA -0.458 55.197 55.803 -0.246 0.000 0.919 243 Q CB 1.054 29.542 28.738 -0.415 0.000 1.222 243 Q HN 0.243 nan 8.270 nan 0.000 0.482 244 H N -1.316 117.746 119.070 -0.012 0.000 4.820 244 H HA -0.184 4.466 4.556 0.155 0.000 0.092 244 H C -0.265 175.060 175.328 -0.005 0.000 0.591 244 H CA 1.763 57.806 56.048 -0.008 0.000 1.165 244 H CB -1.107 28.650 29.762 -0.009 0.000 0.547 244 H HN 0.645 nan 8.280 nan 0.000 0.670 245 I N 2.607 123.229 120.570 0.087 0.000 2.411 245 I HA 0.179 4.442 4.170 0.155 0.000 0.284 245 I C 0.602 176.732 176.117 0.022 0.000 1.012 245 I CA -0.268 61.064 61.300 0.054 0.000 1.119 245 I CB 1.512 39.543 38.000 0.052 0.000 1.261 245 I HN 0.070 nan 8.210 nan 0.000 0.448 246 N N 3.514 122.225 118.700 0.018 0.000 2.294 246 N HA 0.050 4.883 4.740 0.155 0.000 0.186 246 N C -0.194 175.322 175.510 0.010 0.000 1.107 246 N CA 0.121 53.176 53.050 0.007 0.000 0.884 246 N CB 0.579 39.068 38.487 0.003 0.000 1.030 246 N HN 0.544 nan 8.380 nan 0.000 0.482 247 E N 1.300 121.510 120.200 0.015 0.000 2.180 247 E HA 0.169 4.613 4.350 0.155 0.000 0.283 247 E C -1.626 174.983 176.600 0.016 0.000 1.061 247 E CA -1.804 54.605 56.400 0.015 0.000 0.861 247 E CB 0.963 30.674 29.700 0.017 0.000 1.056 247 E HN 0.036 nan 8.360 nan 0.000 0.407 248 P HA -0.227 nan 4.420 nan 0.000 0.216 248 P C 0.647 177.958 177.300 0.019 0.000 1.153 248 P CA 1.371 64.481 63.100 0.016 0.000 0.858 248 P CB 0.335 32.044 31.700 0.014 0.000 0.789 249 E N -0.320 119.891 120.200 0.018 0.000 2.072 249 E HA -0.170 4.273 4.350 0.155 0.000 0.191 249 E C 1.897 178.511 176.600 0.023 0.000 0.985 249 E CA 1.084 57.495 56.400 0.019 0.000 0.801 249 E CB -0.293 29.416 29.700 0.015 0.000 0.750 249 E HN 0.349 nan 8.360 nan 0.000 0.452 250 K N 0.461 120.875 120.400 0.024 0.000 2.097 250 K HA -0.073 4.340 4.320 0.155 0.000 0.205 250 K C 2.187 178.810 176.600 0.037 0.000 1.050 250 K CA 0.948 57.253 56.287 0.030 0.000 0.938 250 K CB -0.115 32.402 32.500 0.029 0.000 0.718 250 K HN 0.119 nan 8.250 nan 0.000 0.442 251 M N 1.226 120.845 119.600 0.033 0.000 2.086 251 M HA -0.161 4.412 4.480 0.155 0.000 0.261 251 M C 2.171 178.496 176.300 0.043 0.000 1.067 251 M CA 1.428 56.749 55.300 0.035 0.000 1.116 251 M CB -0.037 32.577 32.600 0.024 0.000 1.348 251 M HN 0.215 nan 8.290 nan 0.000 0.407 252 L N 0.134 121.379 121.223 0.037 0.000 2.046 252 L HA -0.176 4.257 4.340 0.155 0.000 0.208 252 L C 2.479 179.377 176.870 0.047 0.000 1.077 252 L CA 1.641 56.504 54.840 0.039 0.000 0.747 252 L CB -0.493 41.584 42.059 0.030 0.000 0.896 252 L HN 0.415 nan 8.230 nan 0.000 0.432 253 A N -0.268 122.578 122.820 0.043 0.000 1.877 253 A HA -0.178 4.235 4.320 0.155 0.000 0.216 253 A C 2.429 180.055 177.584 0.070 0.000 1.186 253 A CA 1.711 53.773 52.037 0.043 0.000 0.620 253 A CB -0.931 18.088 19.000 0.033 0.000 0.822 253 A HN 0.574 nan 8.150 nan 0.000 0.443 254 A N -0.401 122.474 122.820 0.092 0.000 1.877 254 A HA -0.038 4.375 4.320 0.155 0.000 0.216 254 A C 2.193 179.924 177.584 0.246 0.000 1.186 254 A CA 1.521 53.653 52.037 0.158 0.000 0.620 254 A CB -0.588 18.485 19.000 0.122 0.000 0.822 254 A HN 0.465 nan 8.150 nan 0.000 0.443 255 L N -0.988 120.332 121.223 0.162 0.000 2.093 255 L HA -0.150 4.283 4.340 0.155 0.000 0.208 255 L C 2.571 179.552 176.870 0.186 0.000 1.085 255 L CA 1.372 56.319 54.840 0.178 0.000 0.755 255 L CB -0.371 41.744 42.059 0.093 0.000 0.904 255 L HN 0.375 nan 8.230 nan 0.000 0.435 256 K N -0.329 120.137 120.400 0.111 0.000 2.103 256 K HA -0.164 4.249 4.320 0.155 0.000 0.207 256 K C 1.986 178.603 176.600 0.029 0.000 1.048 256 K CA 1.201 57.524 56.287 0.060 0.000 0.930 256 K CB -0.168 32.350 32.500 0.030 0.000 0.716 256 K HN 0.119 nan 8.250 nan 0.000 0.444 257 V N 0.622 120.549 119.914 0.021 0.000 2.469 257 V HA -0.240 3.973 4.120 0.155 0.000 0.251 257 V C 1.724 177.638 176.094 -0.301 0.000 1.064 257 V CA 1.790 63.992 62.300 -0.163 0.000 1.066 257 V CB -0.460 31.207 31.823 -0.259 0.000 0.667 257 V HN 0.194 nan 8.190 nan 0.000 0.461 258 F N -1.525 118.406 119.950 -0.032 0.000 2.437 258 F HA 0.109 4.729 4.527 0.155 0.000 0.288 258 F C 2.110 177.859 175.800 -0.086 0.000 1.085 258 F CA 0.579 58.552 58.000 -0.046 0.000 1.430 258 F CB -0.556 38.434 39.000 -0.016 0.000 1.120 258 F HN -0.128 nan 8.300 nan 0.000 0.556 259 V N 0.068 120.059 119.914 0.128 0.000 2.379 259 V HA -0.232 3.981 4.120 0.155 0.000 0.245 259 V C 2.215 178.247 176.094 -0.103 0.000 1.044 259 V CA 1.658 63.965 62.300 0.012 0.000 1.036 259 V CB -0.737 31.151 31.823 0.109 0.000 0.664 259 V HN 0.324 nan 8.190 nan 0.000 0.453 260 Q N 0.131 119.896 119.800 -0.057 0.000 2.112 260 Q HA -0.180 4.253 4.340 0.155 0.000 0.206 260 Q C -0.036 175.890 176.000 -0.123 0.000 0.987 260 Q CA 2.087 57.844 55.803 -0.076 0.000 0.858 260 Q CB -1.302 27.404 28.738 -0.053 0.000 0.905 260 Q HN 0.581 nan 8.270 nan 0.000 0.420 261 P HA -0.118 nan 4.420 nan 0.000 0.222 261 P C 1.254 178.425 177.300 -0.216 0.000 1.153 261 P CA 1.110 64.117 63.100 -0.154 0.000 0.798 261 P CB -0.024 31.588 31.700 -0.147 0.000 0.796 262 M N 0.054 119.451 119.600 -0.339 0.000 2.132 262 M HA -0.102 4.471 4.480 0.155 0.000 0.263 262 M C 2.144 178.132 176.300 -0.521 0.000 1.065 262 M CA 1.614 56.565 55.300 -0.582 0.000 1.122 262 M CB -1.345 30.545 32.600 -1.184 0.000 1.365 262 M HN -0.083 nan 8.290 nan 0.000 0.411 263 K N 0.881 121.037 120.400 -0.407 0.000 2.155 263 K HA 0.064 4.477 4.320 0.155 0.000 0.203 263 K C 1.767 178.312 176.600 -0.090 0.000 1.052 263 K CA 1.447 57.637 56.287 -0.162 0.000 0.948 263 K CB -0.456 32.012 32.500 -0.052 0.000 0.728 263 K HN 0.209 nan 8.250 nan 0.000 0.448 264 A N 0.165 122.921 122.820 -0.108 0.000 2.067 264 A HA 0.085 4.498 4.320 0.155 0.000 0.219 264 A C 2.153 179.699 177.584 -0.062 0.000 1.158 264 A CA 1.456 53.451 52.037 -0.070 0.000 0.661 264 A CB -0.624 18.332 19.000 -0.073 0.000 0.801 264 A HN 0.358 nan 8.150 nan 0.000 0.452 265 A N -0.343 122.424 122.820 -0.089 0.000 2.167 265 A HA 0.077 4.491 4.320 0.155 0.000 0.214 265 A C 2.114 179.682 177.584 -0.026 0.000 1.151 265 A CA 1.769 53.766 52.037 -0.066 0.000 0.735 265 A CB -0.815 18.127 19.000 -0.098 0.000 0.802 265 A HN 0.671 nan 8.150 nan 0.000 0.467 266 T N -2.975 111.572 114.554 -0.011 0.000 3.065 266 T HA 0.215 4.658 4.350 0.155 0.000 0.252 266 T C 1.012 175.732 174.700 0.033 0.000 1.099 266 T CA -0.317 61.803 62.100 0.034 0.000 1.063 266 T CB -0.000 68.912 68.868 0.074 0.000 0.948 266 T HN 0.395 nan 8.240 nan 0.000 0.506 267 R N 0.000 120.508 120.500 0.014 0.000 2.786 267 R HA 0.000 4.433 4.340 0.155 0.000 0.208 267 R CA 0.000 56.109 56.100 0.015 0.000 0.921 267 R CB 0.000 30.303 30.300 0.005 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535