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 3ah8_1_B DATA FIRST_RESID 11 DATA SEQUENCE AEQLKNQIRD ARKACADATL SQITNNIDPV GRIQMRTRRT LRGHLAKIYA DATA SEQUENCE MHWGTDSRLL VSASQDGKLI IWDSYTTNKV HAIPLRSSWV MTCAYAPSGN DATA SEQUENCE YVACGGLDNI CSIYNLKTRE GNVRVSRELA GHTGYLSCCR FLDDNQIVTS DATA SEQUENCE SGDTTCALWD IETGQQTTTF TGHTGDVMSL SLAPDTRLFV SGACDASAKL DATA SEQUENCE WDVREGMCRQ TFTGHESDIN AICFFPNGNA FATGSDDATC RLFDLRADQE DATA SEQUENCE LMTYSHDNII CGITSVSFSK SGRLLLAGYD DFNCNVWDAL KADRAGVLAG DATA SEQUENCE HDNRVSCLGV TDDGMAVATG SWDSFLKIWN 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.576 177.584 -0.014 0.000 1.274 11 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 11 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 12 E N -0.059 120.134 120.200 -0.013 0.000 2.655 12 E HA -0.020 4.329 4.350 -0.002 0.000 0.212 12 E C 0.998 177.590 176.600 -0.013 0.000 0.927 12 E CA 0.544 56.936 56.400 -0.014 0.000 1.406 12 E CB -0.711 28.983 29.700 -0.010 0.000 1.385 12 E HN 0.546 nan 8.360 nan 0.000 0.748 13 Q N 1.163 120.956 119.800 -0.012 0.000 2.425 13 Q HA 0.103 4.442 4.340 -0.002 0.000 0.204 13 Q C 1.786 177.777 176.000 -0.015 0.000 0.933 13 Q CA 0.298 56.093 55.803 -0.012 0.000 0.939 13 Q CB -0.097 28.635 28.738 -0.009 0.000 1.044 13 Q HN 0.236 nan 8.270 nan 0.000 0.513 14 L N 1.511 122.723 121.223 -0.017 0.000 2.201 14 L HA -0.065 4.273 4.340 -0.002 0.000 0.212 14 L C 2.357 179.211 176.870 -0.027 0.000 1.105 14 L CA 1.719 56.546 54.840 -0.022 0.000 0.775 14 L CB -0.454 41.591 42.059 -0.023 0.000 0.913 14 L HN 0.114 nan 8.230 nan 0.000 0.440 15 K N -0.178 120.206 120.400 -0.026 0.000 2.057 15 K HA -0.206 4.112 4.320 -0.002 0.000 0.206 15 K C 0.973 177.559 176.600 -0.023 0.000 1.050 15 K CA 1.416 57.685 56.287 -0.029 0.000 0.935 15 K CB -0.180 32.304 32.500 -0.026 0.000 0.715 15 K HN 0.323 nan 8.250 nan 0.000 0.439 16 N N 0.953 119.642 118.700 -0.017 0.000 2.878 16 N HA -0.035 4.704 4.740 -0.002 0.000 0.282 16 N C 0.471 175.973 175.510 -0.013 0.000 1.284 16 N CA 0.088 53.131 53.050 -0.013 0.000 1.053 16 N CB 0.424 38.906 38.487 -0.009 0.000 1.382 16 N HN 0.271 nan 8.380 nan 0.000 0.529 17 Q N -0.826 118.964 119.800 -0.017 0.000 2.527 17 Q HA 0.361 4.700 4.340 -0.002 0.000 0.252 17 Q C 1.322 177.312 176.000 -0.018 0.000 0.827 17 Q CA 0.090 55.883 55.803 -0.017 0.000 0.979 17 Q CB 0.310 29.036 28.738 -0.019 0.000 1.248 17 Q HN 0.415 nan 8.270 nan 0.000 0.578 18 I N 1.574 122.130 120.570 -0.023 0.000 2.567 18 I HA -0.228 3.941 4.170 -0.002 0.000 0.257 18 I C 1.912 178.022 176.117 -0.011 0.000 1.184 18 I CA 1.276 62.562 61.300 -0.023 0.000 1.451 18 I CB -0.222 37.754 38.000 -0.040 0.000 1.089 18 I HN 0.171 nan 8.210 nan 0.000 0.441 19 R N 0.804 121.299 120.500 -0.009 0.000 2.189 19 R HA -0.108 4.231 4.340 -0.002 0.000 0.223 19 R C 1.130 177.428 176.300 -0.003 0.000 1.092 19 R CA 1.579 57.678 56.100 -0.002 0.000 0.989 19 R CB -0.769 29.530 30.300 -0.003 0.000 0.876 19 R HN 0.246 nan 8.270 nan 0.000 0.457 20 D N 0.685 121.081 120.400 -0.006 0.000 2.183 20 D HA 0.128 4.766 4.640 -0.002 0.000 0.205 20 D C 1.881 178.178 176.300 -0.005 0.000 0.962 20 D CA 1.395 55.391 54.000 -0.006 0.000 0.849 20 D CB -0.045 40.751 40.800 -0.008 0.000 0.978 20 D HN 0.350 nan 8.370 nan 0.000 0.488 21 A N 0.950 123.766 122.820 -0.005 0.000 1.858 21 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 21 A C 2.065 179.651 177.584 0.003 0.000 1.190 21 A CA 1.382 53.417 52.037 -0.003 0.000 0.617 21 A CB -0.457 18.539 19.000 -0.007 0.000 0.827 21 A HN 0.090 nan 8.150 nan 0.000 0.443 22 R N -1.020 119.485 120.500 0.008 0.000 2.148 22 R HA -0.048 4.291 4.340 -0.002 0.000 0.223 22 R C 2.167 178.471 176.300 0.007 0.000 1.088 22 R CA 1.352 57.463 56.100 0.018 0.000 0.985 22 R CB -0.142 30.180 30.300 0.036 0.000 0.880 22 R HN 0.425 nan 8.270 nan 0.000 0.451 23 K N 0.982 121.382 120.400 0.001 0.000 2.062 23 K HA 0.011 4.329 4.320 -0.002 0.000 0.205 23 K C 1.855 178.450 176.600 -0.008 0.000 1.051 23 K CA 1.379 57.662 56.287 -0.006 0.000 0.941 23 K CB -0.129 32.366 32.500 -0.007 0.000 0.719 23 K HN 0.123 nan 8.250 nan 0.000 0.440 24 A N -0.338 122.478 122.820 -0.006 0.000 2.015 24 A HA -0.121 4.197 4.320 -0.002 0.000 0.219 24 A C 2.340 179.920 177.584 -0.007 0.000 1.163 24 A CA 1.454 53.487 52.037 -0.007 0.000 0.646 24 A CB -0.976 18.021 19.000 -0.006 0.000 0.806 24 A HN 0.488 nan 8.150 nan 0.000 0.448 25 C N -0.575 118.723 119.300 -0.004 0.000 2.432 25 C HA 0.309 4.768 4.460 -0.002 0.000 0.280 25 C C 1.797 176.780 174.990 -0.012 0.000 1.353 25 C CA 0.088 59.103 59.018 -0.004 0.000 1.766 25 C CB -1.329 26.414 27.740 0.005 0.000 1.924 25 C HN 0.616 nan 8.230 nan 0.000 0.509 26 A N 1.392 124.203 122.820 -0.015 0.000 2.395 26 A HA 0.357 4.676 4.320 -0.002 0.000 0.286 26 A C 0.761 178.331 177.584 -0.023 0.000 1.193 26 A CA 0.406 52.428 52.037 -0.024 0.000 0.852 26 A CB 0.072 19.055 19.000 -0.028 0.000 1.118 26 A HN 0.685 nan 8.150 nan 0.000 0.524 27 D N 1.328 121.712 120.400 -0.026 0.000 2.403 27 D HA 0.380 5.019 4.640 -0.002 0.000 0.280 27 D C 0.437 176.721 176.300 -0.027 0.000 1.091 27 D CA 0.882 54.868 54.000 -0.023 0.000 0.884 27 D CB 0.051 40.840 40.800 -0.019 0.000 1.427 27 D HN 0.652 nan 8.370 nan 0.000 0.504 28 A N 0.399 123.200 122.820 -0.032 0.000 2.527 28 A HA 0.679 4.998 4.320 -0.002 0.000 0.293 28 A C -0.126 177.429 177.584 -0.049 0.000 1.117 28 A CA -0.243 51.772 52.037 -0.037 0.000 0.723 28 A CB 1.395 20.376 19.000 -0.033 0.000 1.313 28 A HN 0.138 nan 8.150 nan 0.000 0.411 29 T N -0.672 113.849 114.554 -0.055 0.000 2.881 29 T HA 0.429 4.778 4.350 -0.002 0.000 0.278 29 T C 1.019 175.673 174.700 -0.076 0.000 0.982 29 T CA -0.612 61.444 62.100 -0.073 0.000 0.989 29 T CB 0.711 69.531 68.868 -0.079 0.000 1.058 29 T HN 0.685 nan 8.240 nan 0.000 0.529 30 L N 0.680 121.844 121.223 -0.099 0.000 2.217 30 L HA -0.023 4.316 4.340 -0.002 0.000 0.211 30 L C 2.286 179.111 176.870 -0.076 0.000 1.107 30 L CA 1.432 56.215 54.840 -0.095 0.000 0.783 30 L CB -1.197 40.785 42.059 -0.128 0.000 0.919 30 L HN 0.864 nan 8.230 nan 0.000 0.442 31 S N 0.012 115.661 115.700 -0.085 0.000 2.343 31 S HA -0.258 4.210 4.470 -0.002 0.000 0.219 31 S C 1.719 176.294 174.600 -0.042 0.000 1.033 31 S CA 1.383 59.545 58.200 -0.064 0.000 1.014 31 S CB -0.306 62.849 63.200 -0.074 0.000 0.915 31 S HN 0.484 nan 8.310 nan 0.000 0.435 32 Q N 0.355 120.129 119.800 -0.044 0.000 2.133 32 Q HA -0.144 4.194 4.340 -0.002 0.000 0.208 32 Q C 2.115 178.100 176.000 -0.025 0.000 0.991 32 Q CA 1.603 57.387 55.803 -0.032 0.000 0.867 32 Q CB -0.409 28.309 28.738 -0.034 0.000 0.911 32 Q HN 0.567 nan 8.270 nan 0.000 0.417 33 I N -0.276 120.277 120.570 -0.028 0.000 2.339 33 I HA -0.112 4.057 4.170 -0.002 0.000 0.245 33 I C 1.179 177.289 176.117 -0.012 0.000 1.096 33 I CA 0.837 62.124 61.300 -0.021 0.000 1.408 33 I CB -0.075 37.909 38.000 -0.027 0.000 1.092 33 I HN 0.119 nan 8.210 nan 0.000 0.423 34 T N -1.433 113.115 114.554 -0.011 0.000 3.176 34 T HA 0.291 4.639 4.350 -0.002 0.000 0.301 34 T C 0.073 174.778 174.700 0.008 0.000 1.115 34 T CA -0.285 61.818 62.100 0.005 0.000 1.027 34 T CB 0.389 69.267 68.868 0.016 0.000 1.063 34 T HN 0.279 nan 8.240 nan 0.000 0.669 35 N N 2.308 121.013 118.700 0.008 0.000 2.216 35 N HA 0.116 4.855 4.740 -0.002 0.000 0.282 35 N C 1.218 176.734 175.510 0.010 0.000 0.914 35 N CA -0.233 52.822 53.050 0.007 0.000 0.805 35 N CB 0.534 39.019 38.487 -0.002 0.000 1.883 35 N HN 0.489 nan 8.380 nan 0.000 0.871 36 N N 0.973 119.677 118.700 0.007 0.000 2.353 36 N HA 0.183 4.921 4.740 -0.002 0.000 0.185 36 N C -0.254 175.263 175.510 0.012 0.000 1.098 36 N CA 0.034 53.088 53.050 0.008 0.000 0.872 36 N CB 0.442 38.931 38.487 0.004 0.000 0.970 36 N HN 0.353 nan 8.380 nan 0.000 0.467 37 I N -0.386 120.193 120.570 0.015 0.000 2.556 37 I HA 0.113 4.282 4.170 -0.002 0.000 0.284 37 I C -0.163 175.969 176.117 0.024 0.000 1.114 37 I CA -0.607 60.705 61.300 0.020 0.000 1.418 37 I CB 0.461 38.476 38.000 0.025 0.000 1.394 37 I HN -0.108 nan 8.210 nan 0.000 0.552 38 D N 7.917 128.331 120.400 0.023 0.000 2.488 38 D HA 0.080 4.719 4.640 -0.002 0.000 0.238 38 D C -1.733 174.586 176.300 0.033 0.000 1.138 38 D CA -0.249 53.766 54.000 0.024 0.000 0.873 38 D CB 0.307 41.120 40.800 0.021 0.000 1.183 38 D HN 0.521 nan 8.370 nan 0.000 0.458 39 P HA 0.045 nan 4.420 nan 0.000 0.293 39 P C -0.069 177.257 177.300 0.042 0.000 1.298 39 P CA -0.529 62.598 63.100 0.045 0.000 0.757 39 P CB 0.541 32.266 31.700 0.042 0.000 1.262 40 V N -0.000 119.943 119.914 0.048 0.000 2.843 40 V HA 0.150 4.269 4.120 -0.002 0.000 0.305 40 V C 2.011 178.119 176.094 0.025 0.000 1.065 40 V CA 0.951 63.275 62.300 0.040 0.000 1.116 40 V CB 0.052 31.902 31.823 0.045 0.000 0.968 40 V HN 0.870 nan 8.190 nan 0.000 0.487 41 G N 3.517 112.329 108.800 0.020 0.000 2.808 41 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.211 41 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.211 41 G C 0.552 175.456 174.900 0.005 0.000 1.364 41 G CA 0.854 45.961 45.100 0.013 0.000 0.824 41 G HN 0.728 nan 8.290 nan 0.000 0.630 42 R N -1.181 119.320 120.500 0.002 0.000 2.515 42 R HA 0.421 4.759 4.340 -0.002 0.000 0.278 42 R C -1.943 174.351 176.300 -0.009 0.000 1.107 42 R CA -0.663 55.433 56.100 -0.007 0.000 0.945 42 R CB 1.278 31.574 30.300 -0.006 0.000 1.219 42 R HN 0.137 nan 8.270 nan 0.000 0.434 43 I N 5.502 126.058 120.570 -0.023 0.000 2.382 43 I HA 0.247 4.416 4.170 -0.002 0.000 0.285 43 I C -0.720 175.375 176.117 -0.037 0.000 1.007 43 I CA -0.227 61.057 61.300 -0.028 0.000 1.142 43 I CB 1.325 39.299 38.000 -0.043 0.000 1.289 43 I HN 0.771 nan 8.210 nan 0.000 0.453 44 Q N 6.358 126.150 119.800 -0.015 0.000 2.878 44 Q HA 0.556 4.895 4.340 -0.002 0.000 0.232 44 Q C -1.598 174.423 176.000 0.035 0.000 0.893 44 Q CA -0.581 55.219 55.803 -0.006 0.000 0.742 44 Q CB 1.598 30.332 28.738 -0.007 0.000 1.354 44 Q HN 0.513 nan 8.270 nan 0.000 0.466 45 M N 1.987 121.623 119.600 0.060 0.000 2.250 45 M HA 0.465 4.944 4.480 -0.002 0.000 0.344 45 M C -0.111 176.340 176.300 0.252 0.000 1.150 45 M CA 0.023 55.411 55.300 0.146 0.000 1.147 45 M CB 1.125 33.833 32.600 0.180 0.000 1.498 45 M HN 0.499 nan 8.290 nan 0.000 0.461 46 R N -0.002 120.627 120.500 0.215 0.000 2.832 46 R HA 0.432 4.771 4.340 -0.002 0.000 0.271 46 R C -0.716 175.602 176.300 0.030 0.000 0.996 46 R CA -0.750 55.447 56.100 0.162 0.000 0.977 46 R CB 1.885 32.215 30.300 0.049 0.000 1.168 46 R HN 0.542 nan 8.270 nan 0.000 0.482 47 T N 1.897 116.296 114.554 -0.258 0.000 2.793 47 T HA 0.016 4.364 4.350 -0.002 0.000 0.289 47 T C 1.021 175.527 174.700 -0.323 0.000 0.956 47 T CA 0.456 62.191 62.100 -0.609 0.000 1.177 47 T CB 0.369 68.737 68.868 -0.833 0.000 0.897 47 T HN 0.352 nan 8.240 nan 0.000 0.533 48 R N 2.358 122.700 120.500 -0.264 0.000 2.254 48 R HA 0.311 4.649 4.340 -0.002 0.000 0.195 48 R C 0.653 176.870 176.300 -0.138 0.000 0.957 48 R CA 0.497 56.515 56.100 -0.137 0.000 1.024 48 R CB 0.373 30.642 30.300 -0.052 0.000 0.952 48 R HN 0.485 nan 8.270 nan 0.000 0.484 49 R N -1.796 118.578 120.500 -0.210 0.000 2.664 49 R HA 0.249 4.588 4.340 -0.002 0.000 0.260 49 R C -1.694 174.453 176.300 -0.256 0.000 1.062 49 R CA -0.383 55.614 56.100 -0.172 0.000 0.902 49 R CB 1.908 32.162 30.300 -0.077 0.000 1.258 49 R HN -0.037 nan 8.270 nan 0.000 0.465 50 T N 3.953 118.371 114.554 -0.225 0.000 2.864 50 T HA 0.375 4.723 4.350 -0.002 0.000 0.310 50 T C -0.369 174.216 174.700 -0.191 0.000 1.040 50 T CA -0.587 61.357 62.100 -0.259 0.000 0.977 50 T CB 0.504 69.173 68.868 -0.332 0.000 0.976 50 T HN 0.235 nan 8.240 nan 0.000 0.459 51 L N 3.859 124.932 121.223 -0.251 0.000 2.385 51 L HA 0.409 4.748 4.340 -0.002 0.000 0.281 51 L C 0.849 177.602 176.870 -0.194 0.000 1.106 51 L CA -0.182 54.383 54.840 -0.459 0.000 0.856 51 L CB 0.290 41.706 42.059 -1.071 0.000 1.186 51 L HN 0.337 nan 8.230 nan 0.000 0.453 52 R N 2.672 123.206 120.500 0.058 0.000 2.360 52 R HA 0.532 4.871 4.340 -0.002 0.000 0.318 52 R C 0.283 176.827 176.300 0.407 0.000 0.950 52 R CA 0.183 56.494 56.100 0.352 0.000 0.837 52 R CB 1.525 32.020 30.300 0.326 0.000 1.165 52 R HN 0.829 nan 8.270 nan 0.000 0.458 53 G N 2.785 111.792 108.800 0.345 0.000 4.276 53 G HA2 -0.058 3.900 3.960 -0.002 0.000 0.178 53 G HA3 -0.058 3.900 3.960 -0.002 0.000 0.178 53 G C -0.264 174.660 174.900 0.040 0.000 0.785 53 G CA -0.418 44.810 45.100 0.213 0.000 0.853 53 G HN 0.516 nan 8.290 nan 0.000 0.428 54 H N 0.375 119.525 119.070 0.133 0.000 2.615 54 H HA 0.462 5.017 4.556 -0.002 0.000 0.363 54 H C 0.991 176.258 175.328 -0.101 0.000 1.148 54 H CA 0.298 56.354 56.048 0.013 0.000 1.401 54 H CB 1.827 31.608 29.762 0.031 0.000 1.461 54 H HN 0.057 nan 8.280 nan 0.000 0.588 55 L N 0.912 122.168 121.223 0.056 0.000 2.638 55 L HA 0.325 4.664 4.340 -0.002 0.000 0.232 55 L C 0.895 177.716 176.870 -0.081 0.000 1.099 55 L CA 0.187 55.001 54.840 -0.043 0.000 0.883 55 L CB 0.461 42.495 42.059 -0.042 0.000 1.136 55 L HN 0.487 nan 8.230 nan 0.000 0.492 56 A N 0.087 122.853 122.820 -0.089 0.000 2.504 56 A HA 0.563 4.881 4.320 -0.002 0.000 0.285 56 A C -0.906 176.608 177.584 -0.116 0.000 1.261 56 A CA -0.709 51.254 52.037 -0.124 0.000 0.741 56 A CB 0.871 19.769 19.000 -0.170 0.000 1.327 56 A HN 0.113 nan 8.150 nan 0.000 0.441 57 K N 0.504 120.843 120.400 -0.101 0.000 2.436 57 K HA 0.401 4.720 4.320 -0.002 0.000 0.275 57 K C -0.934 175.699 176.600 0.056 0.000 0.999 57 K CA 0.300 56.579 56.287 -0.014 0.000 0.980 57 K CB 0.029 32.453 32.500 -0.127 0.000 0.919 57 K HN 0.430 nan 8.250 nan 0.000 0.484 58 I N 2.784 123.427 120.570 0.121 0.000 2.385 58 I HA 0.118 4.286 4.170 -0.002 0.000 0.294 58 I C 0.428 176.770 176.117 0.374 0.000 0.988 58 I CA -0.698 60.668 61.300 0.109 0.000 1.265 58 I CB 0.739 38.746 38.000 0.011 0.000 1.388 58 I HN 0.682 nan 8.210 nan 0.000 0.480 59 Y N 3.495 123.821 120.300 0.043 0.000 2.539 59 Y HA 0.492 5.040 4.550 -0.002 0.000 0.284 59 Y C 1.104 177.058 175.900 0.089 0.000 1.134 59 Y CA -0.255 57.921 58.100 0.126 0.000 1.251 59 Y CB 0.655 39.167 38.460 0.088 0.000 1.260 59 Y HN 0.652 nan 8.280 nan 0.000 0.528 60 A N 0.627 123.579 122.820 0.220 0.000 2.515 60 A HA 0.803 5.122 4.320 -0.002 0.000 0.296 60 A C -1.126 176.537 177.584 0.131 0.000 1.094 60 A CA -0.622 51.506 52.037 0.152 0.000 0.718 60 A CB 1.387 20.471 19.000 0.140 0.000 1.307 60 A HN 0.200 nan 8.150 nan 0.000 0.408 61 M N 0.425 120.103 119.600 0.131 0.000 2.531 61 M HA 0.679 5.158 4.480 -0.002 0.000 0.286 61 M C -1.025 175.394 176.300 0.199 0.000 1.232 61 M CA -0.216 55.155 55.300 0.120 0.000 0.877 61 M CB 1.726 34.342 32.600 0.027 0.000 1.726 61 M HN 0.724 nan 8.290 nan 0.000 0.463 62 H N 0.276 119.381 119.070 0.058 0.000 2.947 62 H HA 0.389 4.944 4.556 -0.002 0.000 0.354 62 H C -1.760 173.701 175.328 0.221 0.000 1.085 62 H CA -0.546 55.597 56.048 0.158 0.000 1.253 62 H CB 1.395 31.301 29.762 0.240 0.000 1.757 62 H HN 0.909 nan 8.280 nan 0.000 0.523 63 W N 2.216 123.452 121.300 -0.107 0.000 2.093 63 W HA 0.313 4.972 4.660 -0.002 0.000 0.352 63 W C 1.037 177.514 176.519 -0.070 0.000 1.294 63 W CA 0.190 57.514 57.345 -0.034 0.000 1.290 63 W CB 0.551 29.942 29.460 -0.114 0.000 1.149 63 W HN 0.620 nan 8.180 nan 0.000 0.606 64 G N -0.107 108.765 108.800 0.120 0.000 2.477 64 G HA2 0.294 4.253 3.960 -0.002 0.000 0.304 64 G HA3 0.294 4.253 3.960 -0.002 0.000 0.304 64 G C 0.385 175.185 174.900 -0.166 0.000 1.175 64 G CA -0.565 44.256 45.100 -0.464 0.000 0.907 64 G HN 0.455 nan 8.290 nan 0.000 0.509 65 T N 0.347 114.783 114.554 -0.197 0.000 2.962 65 T HA -0.095 4.253 4.350 -0.002 0.000 0.270 65 T C 1.820 176.458 174.700 -0.103 0.000 1.088 65 T CA 1.478 63.516 62.100 -0.104 0.000 1.127 65 T CB -0.100 68.725 68.868 -0.071 0.000 0.883 65 T HN 0.721 nan 8.240 nan 0.000 0.493 66 D N 0.897 121.223 120.400 -0.123 0.000 2.363 66 D HA 0.020 4.659 4.640 -0.002 0.000 0.226 66 D C 0.691 176.919 176.300 -0.121 0.000 1.020 66 D CA 0.214 54.151 54.000 -0.105 0.000 0.892 66 D CB -0.478 40.260 40.800 -0.105 0.000 0.900 66 D HN 0.157 nan 8.370 nan 0.000 0.531 67 S N -0.960 114.662 115.700 -0.130 0.000 3.380 67 S HA -0.225 4.244 4.470 -0.002 0.000 0.300 67 S C 1.011 175.484 174.600 -0.211 0.000 1.255 67 S CA 1.106 59.156 58.200 -0.250 0.000 0.963 67 S CB -0.852 62.190 63.200 -0.263 0.000 1.106 67 S HN 0.503 nan 8.310 nan 0.000 0.629 68 R N -0.528 119.918 120.500 -0.090 0.000 2.622 68 R HA 0.359 4.698 4.340 -0.002 0.000 0.180 68 R C 0.219 176.553 176.300 0.057 0.000 0.813 68 R CA 0.280 56.213 56.100 -0.279 0.000 1.049 68 R CB 0.167 30.089 30.300 -0.631 0.000 1.438 68 R HN 0.438 nan 8.270 nan 0.000 0.636 69 L N 3.068 124.344 121.223 0.087 0.000 2.350 69 L HA 0.412 4.750 4.340 -0.002 0.000 0.275 69 L C -0.301 176.785 176.870 0.361 0.000 1.099 69 L CA -0.625 54.334 54.840 0.198 0.000 0.808 69 L CB 1.442 43.600 42.059 0.164 0.000 1.149 69 L HN 0.147 nan 8.230 nan 0.000 0.442 70 L N 2.019 123.483 121.223 0.401 0.000 2.415 70 L HA 0.890 5.229 4.340 -0.002 0.000 0.256 70 L C -0.837 176.216 176.870 0.305 0.000 1.010 70 L CA -0.896 54.157 54.840 0.355 0.000 0.826 70 L CB 1.982 43.872 42.059 -0.281 0.000 1.405 70 L HN 0.290 nan 8.230 nan 0.000 0.410 71 V N -0.796 119.211 119.914 0.154 0.000 2.732 71 V HA 0.945 5.064 4.120 -0.002 0.000 0.310 71 V C 0.319 176.520 176.094 0.178 0.000 1.053 71 V CA 0.311 62.642 62.300 0.052 0.000 0.957 71 V CB 1.029 32.745 31.823 -0.178 0.000 1.018 71 V HN 1.171 nan 8.190 nan 0.000 0.452 72 S N 1.797 117.658 115.700 0.268 0.000 2.776 72 S HA 0.988 5.457 4.470 -0.002 0.000 0.306 72 S C -0.098 174.613 174.600 0.185 0.000 1.114 72 S CA -0.428 57.964 58.200 0.319 0.000 0.973 72 S CB 1.811 65.445 63.200 0.723 0.000 1.250 72 S HN 2.487 nan 8.310 nan 0.000 0.549 73 A N 0.550 123.431 122.820 0.101 0.000 2.538 73 A HA 0.651 4.970 4.320 -0.002 0.000 0.293 73 A C -0.515 176.976 177.584 -0.155 0.000 1.065 73 A CA -0.323 51.707 52.037 -0.012 0.000 0.936 73 A CB 0.621 19.638 19.000 0.028 0.000 1.481 73 A HN 1.118 nan 8.150 nan 0.000 0.394 74 S N 1.122 116.617 115.700 -0.341 0.000 2.536 74 S HA 0.482 4.951 4.470 -0.002 0.000 0.298 74 S C 0.590 174.969 174.600 -0.368 0.000 1.083 74 S CA -0.255 57.684 58.200 -0.434 0.000 0.995 74 S CB 1.838 64.523 63.200 -0.858 0.000 1.058 74 S HN 0.608 nan 8.310 nan 0.000 0.488 75 Q N 1.284 120.840 119.800 -0.406 0.000 2.541 75 Q HA -0.006 4.333 4.340 -0.002 0.000 0.215 75 Q C 0.844 176.577 176.000 -0.445 0.000 0.977 75 Q CA 1.138 56.632 55.803 -0.515 0.000 0.934 75 Q CB -0.152 28.272 28.738 -0.523 0.000 0.988 75 Q HN 0.775 nan 8.270 nan 0.000 0.521 76 D N -2.343 117.872 120.400 -0.308 0.000 2.336 76 D HA 0.044 4.683 4.640 -0.002 0.000 0.229 76 D C 0.976 177.153 176.300 -0.205 0.000 1.061 76 D CA 0.628 54.496 54.000 -0.220 0.000 0.875 76 D CB -0.396 40.347 40.800 -0.095 0.000 0.904 76 D HN 0.215 nan 8.370 nan 0.000 0.525 77 G N 0.394 109.038 108.800 -0.260 0.000 2.166 77 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.260 77 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.260 77 G C 0.007 174.824 174.900 -0.138 0.000 0.986 77 G CA 0.247 45.218 45.100 -0.216 0.000 0.683 77 G HN 0.379 nan 8.290 nan 0.000 0.527 78 K N -0.284 120.061 120.400 -0.091 0.000 2.376 78 K HA 0.622 4.941 4.320 -0.002 0.000 0.257 78 K C -0.489 176.135 176.600 0.040 0.000 0.939 78 K CA -0.829 55.434 56.287 -0.040 0.000 0.809 78 K CB 2.530 35.027 32.500 -0.005 0.000 1.121 78 K HN 0.259 nan 8.250 nan 0.000 0.425 79 L N 4.156 125.348 121.223 -0.050 0.000 2.295 79 L HA 0.566 4.904 4.340 -0.002 0.000 0.285 79 L C -0.969 175.850 176.870 -0.085 0.000 1.035 79 L CA -0.580 54.245 54.840 -0.025 0.000 0.806 79 L CB 0.743 42.717 42.059 -0.142 0.000 1.214 79 L HN 0.544 nan 8.230 nan 0.000 0.426 80 I N 5.241 125.786 120.570 -0.042 0.000 2.545 80 I HA 0.365 4.533 4.170 -0.002 0.000 0.292 80 I C -0.879 175.028 176.117 -0.350 0.000 1.040 80 I CA -0.648 60.443 61.300 -0.348 0.000 1.068 80 I CB 2.157 39.690 38.000 -0.778 0.000 1.251 80 I HN 0.445 nan 8.210 nan 0.000 0.424 81 I N 4.682 125.012 120.570 -0.401 0.000 2.331 81 I HA 0.294 4.463 4.170 -0.002 0.000 0.292 81 I C -0.983 174.935 176.117 -0.332 0.000 0.998 81 I CA 0.129 61.302 61.300 -0.211 0.000 1.267 81 I CB 0.775 38.758 38.000 -0.029 0.000 1.386 81 I HN 0.372 nan 8.210 nan 0.000 0.476 82 W N 4.322 125.620 121.300 -0.003 0.000 2.761 82 W HA 0.368 5.026 4.660 -0.002 0.000 0.340 82 W C -0.091 176.434 176.519 0.010 0.000 1.072 82 W CA -0.712 56.623 57.345 -0.016 0.000 1.215 82 W CB 0.831 30.271 29.460 -0.034 0.000 1.420 82 W HN 0.313 nan 8.180 nan 0.000 0.519 83 D N 1.454 122.000 120.400 0.243 0.000 2.453 83 D HA 0.016 4.655 4.640 -0.002 0.000 0.223 83 D C 1.420 177.834 176.300 0.190 0.000 1.183 83 D CA 0.287 54.381 54.000 0.156 0.000 0.933 83 D CB 0.862 41.723 40.800 0.102 0.000 1.038 83 D HN 0.456 nan 8.370 nan 0.000 0.513 84 S N 3.629 119.441 115.700 0.185 0.000 2.383 84 S HA -0.243 4.226 4.470 -0.002 0.000 0.229 84 S C 1.718 176.514 174.600 0.327 0.000 1.030 84 S CA 0.744 59.084 58.200 0.234 0.000 1.002 84 S CB -0.416 63.003 63.200 0.365 0.000 0.829 84 S HN 0.473 nan 8.310 nan 0.000 0.467 85 Y N 2.742 123.130 120.300 0.148 0.000 2.163 85 Y HA 0.012 4.560 4.550 -0.002 0.000 0.288 85 Y C 3.064 179.003 175.900 0.066 0.000 1.136 85 Y CA 0.900 59.056 58.100 0.094 0.000 1.147 85 Y CB -1.501 37.005 38.460 0.075 0.000 0.987 85 Y HN 0.385 nan 8.280 nan 0.000 0.509 86 T N -2.364 112.335 114.554 0.242 0.000 2.815 86 T HA 0.016 4.364 4.350 -0.002 0.000 0.244 86 T C 1.343 176.116 174.700 0.121 0.000 1.040 86 T CA 2.190 64.378 62.100 0.147 0.000 1.176 86 T CB -0.356 68.583 68.868 0.119 0.000 0.880 86 T HN 0.282 nan 8.240 nan 0.000 0.414 87 T N 0.281 114.920 114.554 0.143 0.000 5.256 87 T HA -0.055 4.294 4.350 -0.002 0.000 0.266 87 T C -1.056 173.774 174.700 0.216 0.000 2.210 87 T CA -0.345 61.852 62.100 0.161 0.000 3.557 87 T CB -1.539 67.392 68.868 0.105 0.000 0.239 87 T HN 0.383 nan 8.240 nan 0.000 0.360 88 N N 2.854 121.640 118.700 0.143 0.000 2.475 88 N HA 0.295 5.034 4.740 -0.002 0.000 0.267 88 N C -0.417 175.109 175.510 0.028 0.000 1.169 88 N CA -0.055 53.039 53.050 0.073 0.000 0.947 88 N CB 0.635 39.135 38.487 0.022 0.000 1.061 88 N HN 0.274 nan 8.380 nan 0.000 0.466 89 K N 1.693 122.037 120.400 -0.094 0.000 2.383 89 K HA 0.057 4.375 4.320 -0.002 0.000 0.286 89 K C 0.264 176.705 176.600 -0.266 0.000 1.051 89 K CA -0.249 55.845 56.287 -0.322 0.000 0.974 89 K CB 1.080 33.310 32.500 -0.450 0.000 0.968 89 K HN 0.350 nan 8.250 nan 0.000 0.475 90 V N 2.652 122.390 119.914 -0.293 0.000 2.492 90 V HA -0.051 4.067 4.120 -0.002 0.000 0.241 90 V C 0.155 175.908 176.094 -0.569 0.000 1.041 90 V CA 0.945 63.019 62.300 -0.376 0.000 1.057 90 V CB -0.158 31.480 31.823 -0.307 0.000 0.711 90 V HN 0.723 nan 8.190 nan 0.000 0.468 91 H N -1.453 117.486 119.070 -0.219 0.000 2.806 91 H HA 0.730 5.285 4.556 -0.002 0.000 0.367 91 H C -0.545 174.605 175.328 -0.297 0.000 1.136 91 H CA -0.017 55.900 56.048 -0.218 0.000 1.178 91 H CB 1.755 31.411 29.762 -0.176 0.000 1.718 91 H HN 0.286 nan 8.280 nan 0.000 0.540 92 A N 3.616 126.367 122.820 -0.114 0.000 2.332 92 A HA 0.444 4.763 4.320 -0.002 0.000 0.300 92 A C -1.005 176.477 177.584 -0.170 0.000 1.153 92 A CA -0.664 51.260 52.037 -0.188 0.000 0.764 92 A CB 0.421 19.299 19.000 -0.204 0.000 1.174 92 A HN 0.507 nan 8.150 nan 0.000 0.467 93 I N 3.829 124.267 120.570 -0.220 0.000 2.304 93 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 93 I C -2.415 173.568 176.117 -0.223 0.000 1.018 93 I CA -2.653 58.471 61.300 -0.294 0.000 1.260 93 I CB 0.885 38.560 38.000 -0.542 0.000 1.390 93 I HN 0.282 nan 8.210 nan 0.000 0.475 94 P HA 0.275 nan 4.420 nan 0.000 0.260 94 P C -0.350 176.897 177.300 -0.089 0.000 1.651 94 P CA -0.305 62.728 63.100 -0.111 0.000 1.139 94 P CB 0.039 31.692 31.700 -0.077 0.000 1.756 95 L N 3.449 124.613 121.223 -0.098 0.000 2.455 95 L HA 0.155 4.494 4.340 -0.002 0.000 0.272 95 L C 1.812 178.676 176.870 -0.010 0.000 1.174 95 L CA -0.675 54.145 54.840 -0.035 0.000 0.869 95 L CB 0.391 42.421 42.059 -0.049 0.000 1.130 95 L HN 0.217 nan 8.230 nan 0.000 0.474 96 R N 0.782 121.305 120.500 0.039 0.000 2.170 96 R HA -0.100 4.239 4.340 -0.002 0.000 0.242 96 R C 0.753 177.072 176.300 0.032 0.000 1.145 96 R CA 0.807 56.926 56.100 0.033 0.000 0.984 96 R CB -0.747 29.580 30.300 0.045 0.000 0.869 96 R HN 0.499 nan 8.270 nan 0.000 0.455 97 S N 0.062 115.781 115.700 0.032 0.000 2.756 97 S HA 0.283 4.752 4.470 -0.002 0.000 0.303 97 S C 0.267 174.832 174.600 -0.058 0.000 1.135 97 S CA -0.520 57.717 58.200 0.061 0.000 1.066 97 S CB 1.093 64.377 63.200 0.140 0.000 1.008 97 S HN 0.327 nan 8.310 nan 0.000 0.482 98 S N 3.254 118.806 115.700 -0.246 0.000 2.595 98 S HA -0.000 4.469 4.470 -0.002 0.000 0.235 98 S C 0.002 174.180 174.600 -0.703 0.000 0.974 98 S CA -0.094 57.804 58.200 -0.503 0.000 0.942 98 S CB -0.570 62.252 63.200 -0.630 0.000 0.766 98 S HN 0.798 nan 8.310 nan 0.000 0.536 99 W N 2.937 124.149 121.300 -0.147 0.000 1.818 99 W HA 0.542 5.200 4.660 -0.002 0.000 0.334 99 W C -0.003 176.403 176.519 -0.188 0.000 0.753 99 W CA -1.092 56.139 57.345 -0.189 0.000 1.826 99 W CB -0.025 29.358 29.460 -0.129 0.000 2.001 99 W HN 0.060 nan 8.180 nan 0.000 0.324 100 V N -0.268 119.556 119.914 -0.149 0.000 2.837 100 V HA 0.573 4.692 4.120 -0.002 0.000 0.310 100 V C 0.166 176.159 176.094 -0.168 0.000 1.059 100 V CA -0.847 61.386 62.300 -0.112 0.000 1.004 100 V CB 2.224 33.983 31.823 -0.106 0.000 1.045 100 V HN 0.453 nan 8.190 nan 0.000 0.465 101 M N 0.926 120.517 119.600 -0.015 0.000 2.215 101 M HA 0.371 4.849 4.480 -0.002 0.000 0.391 101 M C 0.123 176.509 176.300 0.143 0.000 0.914 101 M CA 0.439 55.804 55.300 0.109 0.000 1.035 101 M CB 1.000 33.699 32.600 0.167 0.000 1.944 101 M HN 1.030 nan 8.290 nan 0.000 0.656 102 T N -0.553 114.048 114.554 0.079 0.000 2.830 102 T HA 0.569 4.918 4.350 -0.002 0.000 0.322 102 T C -1.780 172.947 174.700 0.046 0.000 1.501 102 T CA -0.651 61.491 62.100 0.069 0.000 1.036 102 T CB 1.003 69.896 68.868 0.041 0.000 1.379 102 T HN 0.353 nan 8.240 nan 0.000 0.493 103 C N 1.379 120.712 119.300 0.054 0.000 3.044 103 C HA 1.078 5.537 4.460 -0.002 0.000 0.315 103 C C -0.298 174.720 174.990 0.047 0.000 1.320 103 C CA -0.680 58.376 59.018 0.063 0.000 1.582 103 C CB 0.619 28.408 27.740 0.080 0.000 2.039 103 C HN 1.223 nan 8.230 nan 0.000 0.466 104 A N 0.088 122.975 122.820 0.111 0.000 2.515 104 A HA 0.771 5.090 4.320 -0.002 0.000 0.298 104 A C -2.031 175.806 177.584 0.422 0.000 1.059 104 A CA -0.249 51.892 52.037 0.173 0.000 0.698 104 A CB 1.263 20.367 19.000 0.174 0.000 1.289 104 A HN 1.006 nan 8.150 nan 0.000 0.404 105 Y N 1.489 122.118 120.300 0.548 0.000 2.345 105 Y HA 0.576 5.125 4.550 -0.002 0.000 0.331 105 Y C 0.588 176.652 175.900 0.275 0.000 0.959 105 Y CA -1.008 57.348 58.100 0.427 0.000 1.204 105 Y CB 1.325 40.031 38.460 0.409 0.000 1.135 105 Y HN 0.986 nan 8.280 nan 0.000 0.477 106 A N 7.896 130.811 122.820 0.159 0.000 2.540 106 A HA 0.224 4.543 4.320 -0.002 0.000 0.239 106 A C -1.625 175.951 177.584 -0.012 0.000 1.061 106 A CA -0.829 51.029 52.037 -0.298 0.000 0.758 106 A CB 0.045 18.618 19.000 -0.712 0.000 0.991 106 A HN 0.659 nan 8.150 nan 0.000 0.502 107 P HA -0.201 nan 4.420 nan 0.000 0.216 107 P C 1.729 179.012 177.300 -0.028 0.000 1.150 107 P CA 2.104 65.222 63.100 0.031 0.000 0.843 107 P CB -0.003 31.738 31.700 0.068 0.000 0.787 108 S N -1.523 114.160 115.700 -0.029 0.000 2.383 108 S HA 0.030 4.498 4.470 -0.002 0.000 0.227 108 S C 1.778 176.342 174.600 -0.061 0.000 1.026 108 S CA 0.980 59.159 58.200 -0.035 0.000 0.981 108 S CB -1.715 61.476 63.200 -0.016 0.000 0.818 108 S HN 0.320 nan 8.310 nan 0.000 0.472 109 G N 1.604 110.367 108.800 -0.062 0.000 2.160 109 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 109 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 109 G C 0.361 175.262 174.900 0.002 0.000 1.022 109 G CA 0.281 45.379 45.100 -0.004 0.000 0.741 109 G HN 0.530 nan 8.290 nan 0.000 0.508 110 N N -1.055 117.584 118.700 -0.102 0.000 2.414 110 N HA 0.223 4.962 4.740 -0.002 0.000 0.177 110 N C 0.428 175.608 175.510 -0.550 0.000 1.062 110 N CA 0.729 53.599 53.050 -0.301 0.000 0.890 110 N CB 0.241 38.520 38.487 -0.347 0.000 1.070 110 N HN 0.596 nan 8.380 nan 0.000 0.454 111 Y N -0.932 119.297 120.300 -0.119 0.000 2.634 111 Y HA 0.657 5.206 4.550 -0.002 0.000 0.340 111 Y C -0.412 175.425 175.900 -0.106 0.000 1.058 111 Y CA -1.094 56.943 58.100 -0.105 0.000 1.081 111 Y CB 2.083 40.473 38.460 -0.116 0.000 1.295 111 Y HN -0.432 nan 8.280 nan 0.000 0.487 112 V N 1.351 121.453 119.914 0.315 0.000 2.655 112 V HA 0.710 4.829 4.120 -0.002 0.000 0.301 112 V C -0.837 175.567 176.094 0.517 0.000 1.082 112 V CA -0.855 61.645 62.300 0.335 0.000 0.899 112 V CB 1.544 33.404 31.823 0.062 0.000 1.014 112 V HN 0.887 nan 8.190 nan 0.000 0.429 113 A N 3.724 126.873 122.820 0.549 0.000 2.295 113 A HA 0.965 5.284 4.320 -0.002 0.000 0.318 113 A C -0.183 177.481 177.584 0.133 0.000 1.134 113 A CA -0.136 52.012 52.037 0.186 0.000 0.827 113 A CB 1.299 20.163 19.000 -0.228 0.000 1.136 113 A HN 1.920 nan 8.150 nan 0.000 0.493 114 C N -0.072 119.274 119.300 0.076 0.000 3.181 114 C HA 0.913 5.372 4.460 -0.002 0.000 0.362 114 C C -0.007 174.989 174.990 0.010 0.000 1.125 114 C CA 0.307 59.367 59.018 0.070 0.000 1.265 114 C CB 1.015 28.845 27.740 0.150 0.000 1.632 114 C HN 1.846 nan 8.230 nan 0.000 0.525 115 G N 0.817 109.611 108.800 -0.009 0.000 2.766 115 G HA2 1.028 4.987 3.960 -0.002 0.000 0.288 115 G HA3 1.028 4.987 3.960 -0.002 0.000 0.288 115 G C -0.355 174.556 174.900 0.018 0.000 1.408 115 G CA -0.090 44.999 45.100 -0.019 0.000 0.852 115 G HN 2.280 nan 8.290 nan 0.000 0.487 116 G N -1.933 106.890 108.800 0.038 0.000 2.450 116 G HA2 0.369 4.327 3.960 -0.002 0.000 0.273 116 G HA3 0.369 4.327 3.960 -0.002 0.000 0.273 116 G C 0.490 175.460 174.900 0.117 0.000 1.221 116 G CA -0.451 44.700 45.100 0.085 0.000 0.900 116 G HN 0.795 nan 8.290 nan 0.000 0.483 117 L N 1.581 122.882 121.223 0.130 0.000 2.556 117 L HA -0.033 4.306 4.340 -0.002 0.000 0.230 117 L C 2.277 179.188 176.870 0.067 0.000 1.163 117 L CA 1.700 56.603 54.840 0.105 0.000 0.819 117 L CB -0.401 41.670 42.059 0.021 0.000 0.939 117 L HN 0.681 nan 8.230 nan 0.000 0.452 118 D N -1.177 119.265 120.400 0.071 0.000 2.289 118 D HA -0.157 4.481 4.640 -0.002 0.000 0.207 118 D C 0.206 176.530 176.300 0.039 0.000 0.966 118 D CA 0.510 54.539 54.000 0.049 0.000 0.868 118 D CB -0.225 40.606 40.800 0.051 0.000 0.943 118 D HN 0.304 nan 8.370 nan 0.000 0.514 119 N N 0.252 118.977 118.700 0.042 0.000 2.776 119 N HA -0.130 4.609 4.740 -0.002 0.000 0.250 119 N C -0.884 174.640 175.510 0.022 0.000 1.112 119 N CA 0.557 53.633 53.050 0.044 0.000 0.733 119 N CB -1.514 37.019 38.487 0.078 0.000 1.097 119 N HN 0.429 nan 8.380 nan 0.000 0.558 120 I N 0.462 121.016 120.570 -0.027 0.000 2.382 120 I HA 0.160 4.329 4.170 -0.002 0.000 0.285 120 I C 0.543 176.563 176.117 -0.162 0.000 1.007 120 I CA -1.017 60.227 61.300 -0.093 0.000 1.142 120 I CB 1.395 39.353 38.000 -0.069 0.000 1.289 120 I HN 0.184 nan 8.210 nan 0.000 0.453 121 C N 6.435 125.556 119.300 -0.299 0.000 2.345 121 C HA 0.333 4.792 4.460 -0.002 0.000 0.349 121 C C 0.904 175.677 174.990 -0.361 0.000 1.130 121 C CA -0.075 58.726 59.018 -0.362 0.000 1.574 121 C CB -1.408 25.983 27.740 -0.581 0.000 2.108 121 C HN 0.751 nan 8.230 nan 0.000 0.516 122 S N 7.264 122.796 115.700 -0.281 0.000 2.416 122 S HA 0.423 4.891 4.470 -0.002 0.000 0.287 122 S C 0.116 174.402 174.600 -0.523 0.000 1.139 122 S CA -0.364 57.580 58.200 -0.426 0.000 1.058 122 S CB 0.032 62.980 63.200 -0.421 0.000 0.967 122 S HN 0.659 nan 8.310 nan 0.000 0.495 123 I N 3.703 123.993 120.570 -0.467 0.000 2.428 123 I HA 0.292 4.461 4.170 -0.002 0.000 0.289 123 I C -0.663 175.240 176.117 -0.355 0.000 1.019 123 I CA -0.472 60.684 61.300 -0.240 0.000 1.351 123 I CB 0.060 37.984 38.000 -0.126 0.000 1.412 123 I HN 0.533 nan 8.210 nan 0.000 0.513 124 Y N 3.430 123.834 120.300 0.173 0.000 2.326 124 Y HA 0.277 4.825 4.550 -0.002 0.000 0.331 124 Y C 0.672 176.686 175.900 0.189 0.000 0.962 124 Y CA -0.822 57.351 58.100 0.121 0.000 1.167 124 Y CB 0.936 39.406 38.460 0.017 0.000 1.148 124 Y HN 0.479 nan 8.280 nan 0.000 0.463 125 N N 4.572 123.457 118.700 0.307 0.000 2.416 125 N HA 0.072 4.810 4.740 -0.002 0.000 0.271 125 N C 0.384 175.841 175.510 -0.088 0.000 1.245 125 N CA 0.570 53.672 53.050 0.088 0.000 0.940 125 N CB 0.441 39.003 38.487 0.124 0.000 1.175 125 N HN 0.789 nan 8.380 nan 0.000 0.483 126 L N 2.917 124.012 121.223 -0.213 0.000 2.044 126 L HA 0.055 4.394 4.340 -0.002 0.000 0.218 126 L C 0.893 177.647 176.870 -0.193 0.000 1.133 126 L CA 0.227 54.924 54.840 -0.238 0.000 1.742 126 L CB -0.353 41.613 42.059 -0.155 0.000 1.442 126 L HN 0.398 nan 8.230 nan 0.000 0.839 127 K N 2.344 122.684 120.400 -0.100 0.000 2.366 127 K HA 0.045 4.364 4.320 -0.002 0.000 0.279 127 K C -0.144 176.419 176.600 -0.062 0.000 1.098 127 K CA 0.291 56.563 56.287 -0.025 0.000 1.087 127 K CB -0.436 32.063 32.500 -0.002 0.000 0.901 127 K HN 0.550 nan 8.250 nan 0.000 0.463 128 T N -0.236 114.296 114.554 -0.036 0.000 2.669 128 T HA 0.519 4.867 4.350 -0.002 0.000 0.283 128 T C 0.409 175.102 174.700 -0.012 0.000 1.019 128 T CA -1.023 61.056 62.100 -0.035 0.000 1.039 128 T CB 1.358 70.204 68.868 -0.037 0.000 1.374 128 T HN 0.406 nan 8.240 nan 0.000 0.523 129 R N -0.146 120.350 120.500 -0.008 0.000 2.543 129 R HA 0.402 4.740 4.340 -0.002 0.000 0.323 129 R C -0.384 175.917 176.300 0.001 0.000 1.002 129 R CA -0.184 55.916 56.100 -0.001 0.000 1.106 129 R CB 0.276 30.576 30.300 0.000 0.000 1.280 129 R HN 0.631 nan 8.270 nan 0.000 0.549 130 E N -1.218 118.982 120.200 0.000 0.000 2.349 130 E HA 0.285 4.634 4.350 -0.002 0.000 0.262 130 E C 1.269 177.871 176.600 0.002 0.000 1.088 130 E CA 0.259 56.661 56.400 0.003 0.000 0.899 130 E CB 0.581 30.284 29.700 0.006 0.000 1.044 130 E HN 0.126 nan 8.360 nan 0.000 0.420 131 G N 1.861 110.663 108.800 0.003 0.000 2.808 131 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.225 131 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.225 131 G C 0.585 175.486 174.900 0.002 0.000 1.210 131 G CA 2.166 47.267 45.100 0.001 0.000 0.777 131 G HN 0.618 nan 8.290 nan 0.000 0.640 132 N N -2.708 115.991 118.700 -0.001 0.000 2.927 132 N HA 0.407 5.146 4.740 -0.002 0.000 0.156 132 N C -1.119 174.375 175.510 -0.026 0.000 1.474 132 N CA -0.238 52.812 53.050 -0.001 0.000 1.124 132 N CB 1.045 39.529 38.487 -0.006 0.000 1.132 132 N HN 0.115 nan 8.380 nan 0.000 0.444 133 V N 1.169 121.053 119.914 -0.050 0.000 2.638 133 V HA 0.511 4.630 4.120 -0.002 0.000 0.306 133 V C -0.862 175.237 176.094 0.008 0.000 1.052 133 V CA -0.533 61.720 62.300 -0.078 0.000 0.885 133 V CB 1.731 33.430 31.823 -0.207 0.000 0.999 133 V HN 0.282 nan 8.190 nan 0.000 0.424 134 R N 2.702 123.236 120.500 0.057 0.000 2.668 134 R HA 0.669 5.008 4.340 -0.002 0.000 0.279 134 R C -0.992 175.420 176.300 0.186 0.000 0.976 134 R CA -0.559 55.600 56.100 0.098 0.000 0.978 134 R CB 1.806 32.141 30.300 0.058 0.000 1.133 134 R HN 0.486 nan 8.270 nan 0.000 0.484 135 V N 3.322 123.325 119.914 0.147 0.000 2.446 135 V HA 0.044 4.162 4.120 -0.002 0.000 0.276 135 V C 1.159 177.227 176.094 -0.042 0.000 1.030 135 V CA 0.520 62.819 62.300 -0.002 0.000 1.033 135 V CB 0.799 32.607 31.823 -0.025 0.000 0.993 135 V HN 0.931 nan 8.190 nan 0.000 0.477 136 S N 4.632 120.281 115.700 -0.085 0.000 2.339 136 S HA 0.201 4.670 4.470 -0.002 0.000 0.213 136 S C 0.996 175.540 174.600 -0.092 0.000 1.033 136 S CA 0.518 58.702 58.200 -0.027 0.000 0.950 136 S CB 0.168 63.404 63.200 0.061 0.000 0.893 136 S HN 0.670 nan 8.310 nan 0.000 0.492 137 R N 0.706 121.104 120.500 -0.170 0.000 2.795 137 R HA 0.397 4.736 4.340 -0.002 0.000 0.275 137 R C -0.563 175.607 176.300 -0.216 0.000 0.981 137 R CA -0.444 55.555 56.100 -0.169 0.000 0.917 137 R CB 1.470 31.671 30.300 -0.166 0.000 1.202 137 R HN 0.232 nan 8.270 nan 0.000 0.469 138 E N 1.909 122.008 120.200 -0.168 0.000 2.481 138 E HA 0.142 4.490 4.350 -0.002 0.000 0.198 138 E C 0.175 176.650 176.600 -0.207 0.000 1.027 138 E CA -0.193 56.109 56.400 -0.163 0.000 0.900 138 E CB 0.271 29.916 29.700 -0.091 0.000 0.993 138 E HN 0.450 nan 8.360 nan 0.000 0.482 139 L N 1.914 122.958 121.223 -0.298 0.000 4.812 139 L HA -0.238 4.101 4.340 -0.002 0.000 0.466 139 L C 0.333 176.897 176.870 -0.510 0.000 1.205 139 L CA 0.218 54.715 54.840 -0.573 0.000 0.681 139 L CB -1.419 39.969 42.059 -1.119 0.000 1.179 139 L HN -0.022 nan 8.230 nan 0.000 0.647 140 A N 1.780 124.580 122.820 -0.032 0.000 2.317 140 A HA 0.770 5.089 4.320 -0.002 0.000 0.327 140 A C 0.934 178.732 177.584 0.356 0.000 1.178 140 A CA 0.410 52.515 52.037 0.114 0.000 0.817 140 A CB 1.644 20.678 19.000 0.057 0.000 1.189 140 A HN 0.770 nan 8.150 nan 0.000 0.489 141 G N 0.532 109.522 108.800 0.317 0.000 4.248 141 G HA2 0.041 3.999 3.960 -0.002 0.000 0.218 141 G HA3 0.041 3.999 3.960 -0.002 0.000 0.218 141 G C -0.002 174.922 174.900 0.041 0.000 0.790 141 G CA -0.382 44.814 45.100 0.159 0.000 0.844 141 G HN 0.716 nan 8.290 nan 0.000 0.588 142 H N 1.326 120.502 119.070 0.176 0.000 2.525 142 H HA 0.463 5.018 4.556 -0.002 0.000 0.339 142 H C 1.147 176.496 175.328 0.035 0.000 1.109 142 H CA 1.118 57.220 56.048 0.090 0.000 1.352 142 H CB 1.944 31.761 29.762 0.093 0.000 1.461 142 H HN 0.151 nan 8.280 nan 0.000 0.533 143 T N 0.139 114.793 114.554 0.168 0.000 3.145 143 T HA 0.352 4.700 4.350 -0.002 0.000 0.255 143 T C 0.696 175.429 174.700 0.055 0.000 1.039 143 T CA -0.057 62.093 62.100 0.083 0.000 0.928 143 T CB -0.058 68.840 68.868 0.050 0.000 1.029 143 T HN 0.615 nan 8.240 nan 0.000 0.554 144 G N 0.663 109.483 108.800 0.033 0.000 2.684 144 G HA2 0.512 4.471 3.960 -0.002 0.000 0.290 144 G HA3 0.512 4.471 3.960 -0.002 0.000 0.290 144 G C -0.938 173.897 174.900 -0.108 0.000 1.425 144 G CA -1.188 43.883 45.100 -0.048 0.000 0.822 144 G HN 0.437 nan 8.290 nan 0.000 0.482 145 Y N -0.631 119.656 120.300 -0.020 0.000 2.788 145 Y HA 0.367 4.915 4.550 -0.002 0.000 0.341 145 Y C 0.393 176.249 175.900 -0.073 0.000 1.258 145 Y CA -0.876 57.206 58.100 -0.029 0.000 1.503 145 Y CB 0.525 38.982 38.460 -0.004 0.000 1.325 145 Y HN 0.361 nan 8.280 nan 0.000 0.614 146 L N 4.393 125.663 121.223 0.078 0.000 2.312 146 L HA 0.126 4.465 4.340 -0.002 0.000 0.287 146 L C 1.230 178.142 176.870 0.070 0.000 1.091 146 L CA 0.256 55.070 54.840 -0.043 0.000 0.846 146 L CB 0.463 42.495 42.059 -0.046 0.000 1.219 146 L HN 1.052 nan 8.230 nan 0.000 0.439 147 S N 3.029 118.729 115.700 -0.000 0.000 2.349 147 S HA -0.090 4.378 4.470 -0.002 0.000 0.216 147 S C 0.571 175.206 174.600 0.058 0.000 1.033 147 S CA 1.067 59.329 58.200 0.103 0.000 1.021 147 S CB 0.093 63.296 63.200 0.006 0.000 0.968 147 S HN 0.874 nan 8.310 nan 0.000 0.426 148 C N -0.622 118.666 119.300 -0.019 0.000 3.332 148 C HA 0.886 5.345 4.460 -0.002 0.000 0.329 148 C C -0.940 173.994 174.990 -0.093 0.000 1.434 148 C CA -1.253 57.746 59.018 -0.031 0.000 1.314 148 C CB 0.728 28.464 27.740 -0.007 0.000 1.664 148 C HN 0.777 nan 8.230 nan 0.000 0.457 149 C N 0.564 119.795 119.300 -0.115 0.000 3.181 149 C HA 0.975 5.434 4.460 -0.002 0.000 0.362 149 C C -1.244 173.631 174.990 -0.192 0.000 1.125 149 C CA -0.490 58.421 59.018 -0.177 0.000 1.265 149 C CB 1.325 28.927 27.740 -0.229 0.000 1.632 149 C HN 1.439 nan 8.230 nan 0.000 0.525 150 R N 1.803 122.191 120.500 -0.187 0.000 2.515 150 R HA 0.525 4.863 4.340 -0.002 0.000 0.278 150 R C -1.212 175.073 176.300 -0.025 0.000 1.107 150 R CA -0.503 55.545 56.100 -0.088 0.000 0.945 150 R CB 0.635 30.915 30.300 -0.033 0.000 1.219 150 R HN 0.649 nan 8.270 nan 0.000 0.434 151 F N 1.705 121.677 119.950 0.036 0.000 2.628 151 F HA -0.067 4.459 4.527 -0.002 0.000 0.346 151 F C 1.538 177.384 175.800 0.078 0.000 1.188 151 F CA 0.112 58.151 58.000 0.065 0.000 1.376 151 F CB 0.404 39.468 39.000 0.107 0.000 1.104 151 F HN 0.446 nan 8.300 nan 0.000 0.616 152 L N -0.428 120.963 121.223 0.279 0.000 2.467 152 L HA 0.199 4.538 4.340 -0.002 0.000 0.213 152 L C -0.201 176.789 176.870 0.199 0.000 1.053 152 L CA 0.466 55.425 54.840 0.199 0.000 0.847 152 L CB -0.257 41.892 42.059 0.150 0.000 1.075 152 L HN 0.718 nan 8.230 nan 0.000 0.479 153 D N -3.909 116.634 120.400 0.239 0.000 2.768 153 D HA 0.055 4.693 4.640 -0.002 0.000 0.327 153 D C -0.263 176.176 176.300 0.232 0.000 1.302 153 D CA -0.620 53.491 54.000 0.186 0.000 0.897 153 D CB -0.047 40.834 40.800 0.134 0.000 1.420 153 D HN -0.238 nan 8.370 nan 0.000 0.494 154 D N -1.069 119.427 120.400 0.160 0.000 2.403 154 D HA -0.071 4.568 4.640 -0.002 0.000 0.227 154 D C 0.239 176.598 176.300 0.098 0.000 0.995 154 D CA 0.881 54.985 54.000 0.174 0.000 0.928 154 D CB 0.097 41.049 40.800 0.254 0.000 0.887 154 D HN 0.229 nan 8.370 nan 0.000 0.529 155 N N -0.461 118.318 118.700 0.131 0.000 2.082 155 N HA 0.029 4.768 4.740 -0.002 0.000 0.228 155 N C -0.814 174.752 175.510 0.094 0.000 1.341 155 N CA 0.060 53.152 53.050 0.069 0.000 0.873 155 N CB 1.076 39.596 38.487 0.056 0.000 1.137 155 N HN -0.043 nan 8.380 nan 0.000 0.505 156 Q N 0.641 120.528 119.800 0.146 0.000 2.305 156 Q HA 0.453 4.792 4.340 -0.002 0.000 0.271 156 Q C -1.571 174.492 176.000 0.105 0.000 1.046 156 Q CA -0.552 55.327 55.803 0.128 0.000 0.798 156 Q CB 3.132 31.947 28.738 0.129 0.000 1.286 156 Q HN 0.185 nan 8.270 nan 0.000 0.435 157 I N 1.674 122.260 120.570 0.026 0.000 2.569 157 I HA 0.379 4.548 4.170 -0.002 0.000 0.290 157 I C -1.128 175.007 176.117 0.029 0.000 1.088 157 I CA -0.960 60.271 61.300 -0.114 0.000 1.047 157 I CB 1.804 39.483 38.000 -0.535 0.000 1.237 157 I HN 0.355 nan 8.210 nan 0.000 0.421 158 V N 5.710 125.605 119.914 -0.032 0.000 2.583 158 V HA 0.466 4.584 4.120 -0.002 0.000 0.287 158 V C 0.347 176.377 176.094 -0.107 0.000 1.051 158 V CA 0.035 62.295 62.300 -0.067 0.000 1.010 158 V CB 1.330 32.945 31.823 -0.347 0.000 0.988 158 V HN 0.847 nan 8.190 nan 0.000 0.478 159 T N 0.862 115.427 114.554 0.019 0.000 2.906 159 T HA 0.760 5.109 4.350 -0.002 0.000 0.295 159 T C -0.547 174.152 174.700 -0.002 0.000 1.061 159 T CA -0.598 61.507 62.100 0.008 0.000 1.000 159 T CB 1.930 70.882 68.868 0.140 0.000 1.103 159 T HN 0.835 nan 8.240 nan 0.000 0.486 160 S N 0.654 116.291 115.700 -0.104 0.000 2.536 160 S HA 0.851 5.320 4.470 -0.002 0.000 0.287 160 S C -0.488 173.951 174.600 -0.267 0.000 1.101 160 S CA -0.534 57.589 58.200 -0.128 0.000 0.950 160 S CB 1.627 64.770 63.200 -0.094 0.000 1.056 160 S HN 1.616 nan 8.310 nan 0.000 0.481 161 S N 1.256 116.733 115.700 -0.371 0.000 2.638 161 S HA 0.715 5.184 4.470 -0.002 0.000 0.274 161 S C 1.175 175.448 174.600 -0.544 0.000 1.157 161 S CA -0.294 57.569 58.200 -0.561 0.000 0.826 161 S CB 0.723 63.357 63.200 -0.945 0.000 1.139 161 S HN 1.374 nan 8.310 nan 0.000 0.474 162 G N 1.107 109.335 108.800 -0.952 0.000 2.475 162 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.220 162 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.220 162 G C 0.642 175.340 174.900 -0.337 0.000 1.125 162 G CA 1.233 45.742 45.100 -0.985 0.000 0.755 162 G HN 0.993 nan 8.290 nan 0.000 0.565 163 D N 0.414 120.690 120.400 -0.206 0.000 2.644 163 D HA 0.029 4.668 4.640 -0.002 0.000 0.252 163 D C 1.388 177.700 176.300 0.020 0.000 1.254 163 D CA 0.908 54.887 54.000 -0.034 0.000 0.884 163 D CB -1.242 39.587 40.800 0.049 0.000 1.034 163 D HN 0.438 nan 8.370 nan 0.000 0.473 164 T N -3.913 110.638 114.554 -0.005 0.000 7.366 164 T HA -0.287 4.062 4.350 -0.002 0.000 0.298 164 T C 0.320 175.120 174.700 0.166 0.000 2.046 164 T CA 1.735 63.883 62.100 0.081 0.000 3.126 164 T CB -2.897 66.040 68.868 0.116 0.000 2.130 164 T HN 0.719 nan 8.240 nan 0.000 1.215 165 T N -1.273 113.363 114.554 0.137 0.000 2.908 165 T HA 0.741 5.089 4.350 -0.002 0.000 0.290 165 T C 0.141 174.964 174.700 0.205 0.000 1.034 165 T CA -0.424 61.781 62.100 0.175 0.000 1.010 165 T CB 1.993 70.945 68.868 0.140 0.000 1.068 165 T HN 0.582 nan 8.240 nan 0.000 0.481 166 C N 1.442 120.833 119.300 0.152 0.000 2.529 166 C HA 1.006 5.465 4.460 -0.002 0.000 0.329 166 C C 0.335 175.481 174.990 0.260 0.000 1.194 166 C CA -0.687 58.441 59.018 0.183 0.000 1.779 166 C CB 0.598 28.367 27.740 0.049 0.000 2.322 166 C HN 1.267 nan 8.230 nan 0.000 0.500 167 A N 1.623 124.616 122.820 0.289 0.000 2.455 167 A HA 0.752 5.071 4.320 -0.002 0.000 0.300 167 A C -1.402 176.256 177.584 0.124 0.000 1.040 167 A CA -0.359 51.678 52.037 -0.000 0.000 0.697 167 A CB 1.024 19.830 19.000 -0.322 0.000 1.265 167 A HN 0.918 nan 8.150 nan 0.000 0.407 168 L N 2.028 123.243 121.223 -0.014 0.000 2.282 168 L HA 0.858 5.197 4.340 -0.002 0.000 0.288 168 L C -1.278 175.533 176.870 -0.098 0.000 1.033 168 L CA -0.220 54.704 54.840 0.139 0.000 0.807 168 L CB 0.299 42.537 42.059 0.298 0.000 1.209 168 L HN 0.705 nan 8.230 nan 0.000 0.423 169 W N 2.671 123.952 121.300 -0.031 0.000 2.671 169 W HA 0.487 5.147 4.660 -0.001 0.000 0.360 169 W C -0.491 176.003 176.519 -0.042 0.000 1.128 169 W CA -0.505 56.805 57.345 -0.059 0.000 1.184 169 W CB 0.800 30.208 29.460 -0.087 0.000 1.415 169 W HN 0.442 nan 8.180 nan 0.000 0.604 170 D N 1.086 121.608 120.400 0.204 0.000 2.404 170 D HA 0.206 4.844 4.640 -0.002 0.000 0.267 170 D C 0.765 177.119 176.300 0.091 0.000 1.194 170 D CA -0.347 53.719 54.000 0.110 0.000 0.910 170 D CB 0.466 41.301 40.800 0.058 0.000 1.090 170 D HN 0.232 nan 8.370 nan 0.000 0.511 171 I N 2.376 122.978 120.570 0.053 0.000 2.074 171 I HA -0.342 3.827 4.170 -0.002 0.000 0.238 171 I C 2.376 178.477 176.117 -0.026 0.000 1.037 171 I CA 1.733 63.018 61.300 -0.024 0.000 1.301 171 I CB -0.373 37.565 38.000 -0.103 0.000 1.016 171 I HN 0.513 nan 8.210 nan 0.000 0.400 172 E N -0.087 120.100 120.200 -0.021 0.000 2.132 172 E HA -0.367 3.981 4.350 -0.002 0.000 0.218 172 E C 2.181 178.782 176.600 0.001 0.000 1.058 172 E CA 2.926 59.320 56.400 -0.009 0.000 0.882 172 E CB -0.529 29.176 29.700 0.009 0.000 0.774 172 E HN 0.424 nan 8.360 nan 0.000 0.467 173 T N -2.175 112.388 114.554 0.015 0.000 3.057 173 T HA 0.214 4.563 4.350 -0.002 0.000 0.254 173 T C 0.935 175.654 174.700 0.033 0.000 1.094 173 T CA 1.030 63.141 62.100 0.018 0.000 1.088 173 T CB -0.345 68.532 68.868 0.016 0.000 0.934 173 T HN 0.612 nan 8.240 nan 0.000 0.497 174 G N 1.665 110.498 108.800 0.055 0.000 2.272 174 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.280 174 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.280 174 G C -0.255 174.755 174.900 0.183 0.000 1.067 174 G CA 0.440 45.602 45.100 0.104 0.000 0.902 174 G HN 0.645 nan 8.290 nan 0.000 0.500 175 Q N -1.194 118.694 119.800 0.146 0.000 2.301 175 Q HA 0.645 4.983 4.340 -0.002 0.000 0.267 175 Q C 0.152 176.087 176.000 -0.109 0.000 1.035 175 Q CA -0.843 54.983 55.803 0.037 0.000 0.856 175 Q CB 1.162 29.886 28.738 -0.022 0.000 1.337 175 Q HN 0.316 nan 8.270 nan 0.000 0.450 176 Q N 0.877 120.461 119.800 -0.360 0.000 2.359 176 Q HA 0.100 4.439 4.340 -0.002 0.000 0.249 176 Q C 0.044 175.790 176.000 -0.423 0.000 1.181 176 Q CA 0.677 56.070 55.803 -0.683 0.000 0.897 176 Q CB 0.196 28.523 28.738 -0.685 0.000 1.424 176 Q HN 0.819 nan 8.270 nan 0.000 0.478 177 T N 1.679 116.014 114.554 -0.364 0.000 2.668 177 T HA -0.009 4.340 4.350 -0.002 0.000 0.262 177 T C 0.077 174.612 174.700 -0.275 0.000 1.045 177 T CA 1.609 63.575 62.100 -0.223 0.000 1.152 177 T CB 0.129 68.934 68.868 -0.106 0.000 0.864 177 T HN 0.765 nan 8.240 nan 0.000 0.419 178 T N 0.547 114.866 114.554 -0.392 0.000 2.993 178 T HA 0.529 4.877 4.350 -0.002 0.000 0.312 178 T C -1.046 173.116 174.700 -0.896 0.000 1.115 178 T CA -0.945 60.835 62.100 -0.534 0.000 1.027 178 T CB 1.995 70.599 68.868 -0.440 0.000 1.116 178 T HN -0.044 nan 8.240 nan 0.000 0.464 179 T N 2.369 116.448 114.554 -0.792 0.000 2.829 179 T HA 0.573 4.921 4.350 -0.002 0.000 0.282 179 T C -0.757 173.474 174.700 -0.782 0.000 0.990 179 T CA -0.552 61.107 62.100 -0.736 0.000 1.028 179 T CB 0.271 68.885 68.868 -0.424 0.000 0.951 179 T HN 0.530 nan 8.240 nan 0.000 0.460 180 F N 2.549 122.339 119.950 -0.266 0.000 2.310 180 F HA 0.334 4.859 4.527 -0.003 0.000 0.365 180 F C 1.223 176.754 175.800 -0.447 0.000 1.080 180 F CA -1.096 56.582 58.000 -0.538 0.000 1.187 180 F CB 0.372 38.682 39.000 -1.149 0.000 1.465 180 F HN 0.482 nan 8.300 nan 0.000 0.496 181 T N -1.772 112.830 114.554 0.081 0.000 2.875 181 T HA 0.729 5.077 4.350 -0.002 0.000 0.284 181 T C 0.699 175.642 174.700 0.405 0.000 0.995 181 T CA -0.060 62.155 62.100 0.193 0.000 1.060 181 T CB 1.881 70.802 68.868 0.090 0.000 0.967 181 T HN 0.690 nan 8.240 nan 0.000 0.476 182 G N 0.922 109.919 108.800 0.328 0.000 4.258 182 G HA2 0.041 3.999 3.960 -0.002 0.000 0.208 182 G HA3 0.041 3.999 3.960 -0.002 0.000 0.208 182 G C -0.016 174.929 174.900 0.076 0.000 0.777 182 G CA -0.464 44.737 45.100 0.169 0.000 0.836 182 G HN 0.779 nan 8.290 nan 0.000 0.499 183 H N 1.218 120.429 119.070 0.235 0.000 2.551 183 H HA 0.453 5.008 4.556 -0.002 0.000 0.358 183 H C 1.629 177.019 175.328 0.103 0.000 1.151 183 H CA 1.069 57.215 56.048 0.163 0.000 1.374 183 H CB 2.044 31.915 29.762 0.181 0.000 1.473 183 H HN 0.264 nan 8.280 nan 0.000 0.574 184 T N -0.023 114.672 114.554 0.235 0.000 3.031 184 T HA 0.120 4.469 4.350 -0.002 0.000 0.236 184 T C 1.241 176.010 174.700 0.114 0.000 1.005 184 T CA 0.373 62.556 62.100 0.138 0.000 1.230 184 T CB -0.525 68.403 68.868 0.099 0.000 0.913 184 T HN 0.547 nan 8.240 nan 0.000 0.419 185 G N 1.746 110.605 108.800 0.098 0.000 2.667 185 G HA2 0.385 4.343 3.960 -0.002 0.000 0.250 185 G HA3 0.385 4.343 3.960 -0.002 0.000 0.250 185 G C -0.849 174.063 174.900 0.020 0.000 1.212 185 G CA -0.532 44.602 45.100 0.056 0.000 0.874 185 G HN 0.512 nan 8.290 nan 0.000 0.561 186 D N -0.694 119.713 120.400 0.011 0.000 2.443 186 D HA 0.160 4.799 4.640 -0.002 0.000 0.239 186 D C 0.546 176.781 176.300 -0.108 0.000 1.136 186 D CA 0.048 54.026 54.000 -0.036 0.000 0.879 186 D CB 1.265 42.087 40.800 0.037 0.000 1.195 186 D HN 0.048 nan 8.370 nan 0.000 0.443 187 V N 3.538 123.356 119.914 -0.161 0.000 2.470 187 V HA 0.003 4.122 4.120 -0.002 0.000 0.276 187 V C 1.183 177.217 176.094 -0.099 0.000 1.040 187 V CA -0.108 62.079 62.300 -0.190 0.000 1.008 187 V CB 1.060 32.816 31.823 -0.111 0.000 0.990 187 V HN 0.475 nan 8.190 nan 0.000 0.477 188 M N 2.346 121.915 119.600 -0.052 0.000 2.615 188 M HA 0.222 4.700 4.480 -0.002 0.000 0.262 188 M C 0.835 177.150 176.300 0.024 0.000 1.198 188 M CA 0.746 56.063 55.300 0.028 0.000 1.165 188 M CB 0.312 32.934 32.600 0.036 0.000 1.310 188 M HN 0.636 nan 8.290 nan 0.000 0.494 189 S N 0.294 116.000 115.700 0.010 0.000 2.632 189 S HA 0.864 5.332 4.470 -0.002 0.000 0.289 189 S C -1.433 173.194 174.600 0.045 0.000 1.115 189 S CA -0.713 57.506 58.200 0.031 0.000 0.889 189 S CB 1.687 64.911 63.200 0.040 0.000 1.116 189 S HN 0.216 nan 8.310 nan 0.000 0.486 190 L N 0.151 121.403 121.223 0.049 0.000 2.622 190 L HA 0.959 5.298 4.340 -0.002 0.000 0.258 190 L C -1.064 175.879 176.870 0.122 0.000 0.996 190 L CA -0.375 54.505 54.840 0.067 0.000 0.858 190 L CB 1.574 43.559 42.059 -0.122 0.000 1.449 190 L HN 0.514 nan 8.230 nan 0.000 0.411 191 S N 1.764 117.606 115.700 0.238 0.000 2.605 191 S HA 0.734 5.203 4.470 -0.002 0.000 0.279 191 S C -1.293 173.634 174.600 0.545 0.000 1.166 191 S CA -0.591 57.822 58.200 0.356 0.000 0.975 191 S CB 0.790 64.233 63.200 0.405 0.000 1.111 191 S HN 0.709 nan 8.310 nan 0.000 0.465 192 L N 3.509 124.941 121.223 0.349 0.000 2.436 192 L HA 0.592 4.931 4.340 -0.002 0.000 0.265 192 L C 1.250 178.090 176.870 -0.050 0.000 1.168 192 L CA 0.048 55.029 54.840 0.235 0.000 0.815 192 L CB 0.119 42.258 42.059 0.132 0.000 1.109 192 L HN 0.872 nan 8.230 nan 0.000 0.462 193 A N 4.127 126.631 122.820 -0.527 0.000 2.386 193 A HA 0.438 4.757 4.320 -0.002 0.000 0.248 193 A C -1.269 176.093 177.584 -0.369 0.000 1.082 193 A CA -0.892 50.493 52.037 -1.086 0.000 0.789 193 A CB -0.364 18.080 19.000 -0.927 0.000 1.025 193 A HN 0.697 nan 8.150 nan 0.000 0.490 194 P HA -0.268 nan 4.420 nan 0.000 0.219 194 P C 0.627 177.896 177.300 -0.051 0.000 1.161 194 P CA 2.182 65.229 63.100 -0.087 0.000 0.909 194 P CB -0.108 31.559 31.700 -0.056 0.000 0.793 195 D N -2.199 118.164 120.400 -0.061 0.000 2.348 195 D HA -0.085 4.553 4.640 -0.002 0.000 0.216 195 D C 0.452 176.752 176.300 0.001 0.000 0.970 195 D CA 1.385 55.374 54.000 -0.018 0.000 0.889 195 D CB -1.619 39.174 40.800 -0.011 0.000 0.912 195 D HN 0.280 nan 8.370 nan 0.000 0.524 196 T N -2.716 111.829 114.554 -0.015 0.000 4.096 196 T HA -0.299 4.050 4.350 -0.002 0.000 0.343 196 T C 0.930 175.662 174.700 0.052 0.000 0.756 196 T CA 0.894 63.013 62.100 0.032 0.000 1.914 196 T CB -1.903 67.007 68.868 0.070 0.000 1.873 196 T HN 0.351 nan 8.240 nan 0.000 0.850 197 R N 0.551 121.066 120.500 0.025 0.000 2.254 197 R HA 0.429 4.767 4.340 -0.002 0.000 0.195 197 R C 1.206 177.544 176.300 0.063 0.000 0.957 197 R CA 1.108 57.236 56.100 0.046 0.000 1.024 197 R CB 0.048 30.367 30.300 0.031 0.000 0.952 197 R HN 0.895 nan 8.270 nan 0.000 0.484 198 L N -2.496 118.764 121.223 0.061 0.000 2.781 198 L HA 0.442 4.781 4.340 -0.002 0.000 0.256 198 L C -1.168 175.814 176.870 0.188 0.000 0.930 198 L CA -1.253 53.638 54.840 0.083 0.000 0.967 198 L CB 1.100 43.196 42.059 0.062 0.000 1.551 198 L HN -0.119 nan 8.230 nan 0.000 0.445 199 F N 2.007 122.067 119.950 0.183 0.000 2.523 199 F HA 0.942 5.468 4.527 -0.002 0.000 0.329 199 F C -0.370 175.638 175.800 0.347 0.000 1.061 199 F CA -1.017 57.179 58.000 0.328 0.000 0.967 199 F CB 1.715 40.788 39.000 0.120 0.000 1.218 199 F HN 0.423 nan 8.300 nan 0.000 0.480 200 V N 0.490 120.712 119.914 0.513 0.000 2.581 200 V HA 0.867 4.985 4.120 -0.002 0.000 0.303 200 V C -0.687 175.575 176.094 0.281 0.000 1.041 200 V CA -0.497 61.838 62.300 0.059 0.000 0.907 200 V CB 0.806 32.224 31.823 -0.675 0.000 0.994 200 V HN 1.149 nan 8.190 nan 0.000 0.442 201 S N 2.101 117.974 115.700 0.289 0.000 2.614 201 S HA 0.821 5.290 4.470 -0.002 0.000 0.288 201 S C -0.102 174.637 174.600 0.232 0.000 1.137 201 S CA -0.093 58.314 58.200 0.346 0.000 0.992 201 S CB 1.219 64.774 63.200 0.592 0.000 1.026 201 S HN 1.654 nan 8.310 nan 0.000 0.486 202 G N 1.073 109.929 108.800 0.092 0.000 2.367 202 G HA2 0.756 4.715 3.960 -0.002 0.000 0.314 202 G HA3 0.756 4.715 3.960 -0.002 0.000 0.314 202 G C -0.337 174.514 174.900 -0.080 0.000 1.130 202 G CA -0.516 44.601 45.100 0.029 0.000 0.864 202 G HN 1.272 nan 8.290 nan 0.000 0.486 203 A N 0.569 123.298 122.820 -0.153 0.000 2.564 203 A HA 0.542 4.861 4.320 -0.002 0.000 0.288 203 A C 0.518 178.046 177.584 -0.093 0.000 1.164 203 A CA -0.443 51.442 52.037 -0.253 0.000 0.712 203 A CB 0.708 19.252 19.000 -0.761 0.000 1.303 203 A HN 0.877 nan 8.150 nan 0.000 0.418 204 C N 0.972 120.238 119.300 -0.057 0.000 2.551 204 C HA 0.092 4.550 4.460 -0.002 0.000 0.284 204 C C 1.324 176.335 174.990 0.035 0.000 1.329 204 C CA 0.602 59.624 59.018 0.006 0.000 1.683 204 C CB -1.954 25.804 27.740 0.030 0.000 1.730 204 C HN 0.843 nan 8.230 nan 0.000 0.591 205 D N 0.636 121.066 120.400 0.050 0.000 2.349 205 D HA 0.140 4.779 4.640 -0.002 0.000 0.224 205 D C 1.285 177.644 176.300 0.099 0.000 1.029 205 D CA 0.852 54.908 54.000 0.094 0.000 0.879 205 D CB -0.327 40.569 40.800 0.161 0.000 0.906 205 D HN 0.352 nan 8.370 nan 0.000 0.528 206 A N -0.388 122.488 122.820 0.092 0.000 2.925 206 A HA -0.063 4.256 4.320 -0.002 0.000 0.265 206 A C 0.325 178.014 177.584 0.176 0.000 1.419 206 A CA 0.760 52.873 52.037 0.127 0.000 0.807 206 A CB -2.330 16.744 19.000 0.124 0.000 1.043 206 A HN 0.916 nan 8.150 nan 0.000 0.600 207 S N -2.228 113.572 115.700 0.166 0.000 2.584 207 S HA 0.820 5.288 4.470 -0.002 0.000 0.280 207 S C -0.351 174.368 174.600 0.198 0.000 1.162 207 S CA 0.029 58.334 58.200 0.174 0.000 0.951 207 S CB 1.159 64.437 63.200 0.130 0.000 1.108 207 S HN 2.067 nan 8.310 nan 0.000 0.464 208 A N 2.627 125.539 122.820 0.154 0.000 2.252 208 A HA 0.859 5.178 4.320 -0.002 0.000 0.305 208 A C -0.169 177.461 177.584 0.076 0.000 1.097 208 A CA -0.741 51.380 52.037 0.139 0.000 0.849 208 A CB 0.717 19.704 19.000 -0.021 0.000 1.142 208 A HN 0.798 nan 8.150 nan 0.000 0.499 209 K N -0.175 120.244 120.400 0.032 0.000 2.427 209 K HA 0.490 4.809 4.320 -0.002 0.000 0.252 209 K C -1.699 174.668 176.600 -0.389 0.000 0.931 209 K CA -0.637 55.475 56.287 -0.293 0.000 0.793 209 K CB 2.246 34.389 32.500 -0.597 0.000 1.211 209 K HN 0.488 nan 8.250 nan 0.000 0.426 210 L N 3.086 124.025 121.223 -0.474 0.000 2.264 210 L HA 0.485 4.823 4.340 -0.002 0.000 0.289 210 L C -1.702 174.819 176.870 -0.581 0.000 1.044 210 L CA 0.056 54.692 54.840 -0.341 0.000 0.807 210 L CB 0.276 42.300 42.059 -0.059 0.000 1.192 210 L HN 0.513 nan 8.230 nan 0.000 0.425 211 W N 3.369 124.373 121.300 -0.493 0.000 2.639 211 W HA 0.411 5.069 4.660 -0.003 0.000 0.347 211 W C -0.276 175.988 176.519 -0.424 0.000 1.067 211 W CA -0.517 56.481 57.345 -0.578 0.000 1.218 211 W CB 1.081 29.832 29.460 -1.182 0.000 1.393 211 W HN 0.430 nan 8.180 nan 0.000 0.557 212 D N 1.424 121.838 120.400 0.023 0.000 2.317 212 D HA 0.133 4.772 4.640 -0.002 0.000 0.234 212 D C 0.907 177.283 176.300 0.126 0.000 1.112 212 D CA -0.033 53.999 54.000 0.054 0.000 0.840 212 D CB 2.069 42.916 40.800 0.077 0.000 1.078 212 D HN 0.194 nan 8.370 nan 0.000 0.486 213 V N 5.693 125.668 119.914 0.102 0.000 2.219 213 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 213 V C 2.490 178.794 176.094 0.350 0.000 1.053 213 V CA 1.581 64.012 62.300 0.218 0.000 1.009 213 V CB -0.340 31.604 31.823 0.201 0.000 0.636 213 V HN 0.579 nan 8.190 nan 0.000 0.445 214 R N -0.051 120.580 120.500 0.218 0.000 2.055 214 R HA -0.018 4.321 4.340 -0.002 0.000 0.226 214 R C 2.126 178.519 176.300 0.155 0.000 1.135 214 R CA 1.005 57.207 56.100 0.170 0.000 0.959 214 R CB -0.980 29.387 30.300 0.111 0.000 0.854 214 R HN 0.535 nan 8.270 nan 0.000 0.431 215 E N -0.087 120.197 120.200 0.141 0.000 2.209 215 E HA -0.103 4.245 4.350 -0.002 0.000 0.196 215 E C 1.472 178.157 176.600 0.141 0.000 0.993 215 E CA 1.272 57.739 56.400 0.111 0.000 0.819 215 E CB -0.104 29.649 29.700 0.089 0.000 0.745 215 E HN 0.581 nan 8.360 nan 0.000 0.477 216 G N 1.132 110.088 108.800 0.259 0.000 2.659 216 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.212 216 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.212 216 G C 0.637 175.806 174.900 0.448 0.000 1.226 216 G CA 0.362 45.659 45.100 0.328 0.000 0.739 216 G HN 0.269 nan 8.290 nan 0.000 0.528 217 M N 1.285 121.041 119.600 0.261 0.000 2.245 217 M HA 0.522 5.001 4.480 -0.002 0.000 0.330 217 M C 0.787 177.167 176.300 0.133 0.000 1.098 217 M CA -0.194 55.230 55.300 0.206 0.000 1.172 217 M CB 0.357 32.999 32.600 0.071 0.000 1.467 217 M HN 0.649 nan 8.290 nan 0.000 0.454 218 C N 4.785 124.019 119.300 -0.111 0.000 2.540 218 C HA 0.233 4.692 4.460 -0.002 0.000 0.377 218 C C 1.857 176.586 174.990 -0.435 0.000 1.274 218 C CA -0.330 58.300 59.018 -0.647 0.000 1.718 218 C CB -0.510 26.496 27.740 -1.224 0.000 2.391 218 C HN 1.061 nan 8.230 nan 0.000 0.565 219 R N 2.229 122.507 120.500 -0.371 0.000 2.066 219 R HA -0.003 4.336 4.340 -0.002 0.000 0.232 219 R C 0.360 176.484 176.300 -0.293 0.000 1.131 219 R CA 1.214 57.169 56.100 -0.241 0.000 0.955 219 R CB 0.036 30.250 30.300 -0.144 0.000 0.851 219 R HN 0.747 nan 8.270 nan 0.000 0.432 220 Q N -0.591 118.965 119.800 -0.407 0.000 2.315 220 Q HA 0.276 4.614 4.340 -0.002 0.000 0.273 220 Q C -1.544 174.028 176.000 -0.712 0.000 1.053 220 Q CA -0.406 55.078 55.803 -0.532 0.000 0.817 220 Q CB 2.947 31.373 28.738 -0.519 0.000 1.326 220 Q HN -0.055 nan 8.270 nan 0.000 0.423 221 T N 1.551 115.679 114.554 -0.709 0.000 2.824 221 T HA 0.611 4.960 4.350 -0.002 0.000 0.280 221 T C -0.888 173.407 174.700 -0.675 0.000 0.995 221 T CA -0.393 61.364 62.100 -0.571 0.000 1.009 221 T CB 0.442 69.100 68.868 -0.349 0.000 0.955 221 T HN 0.294 nan 8.240 nan 0.000 0.452 222 F N 2.495 122.362 119.950 -0.139 0.000 2.434 222 F HA 0.352 4.878 4.527 -0.001 0.000 0.355 222 F C 1.246 176.994 175.800 -0.087 0.000 1.115 222 F CA -1.011 56.898 58.000 -0.153 0.000 1.010 222 F CB 1.279 40.016 39.000 -0.438 0.000 1.234 222 F HN 0.576 nan 8.300 nan 0.000 0.439 223 T N -1.056 113.603 114.554 0.176 0.000 2.847 223 T HA 0.804 5.153 4.350 -0.002 0.000 0.279 223 T C 0.742 175.597 174.700 0.259 0.000 0.984 223 T CA 0.183 62.387 62.100 0.173 0.000 0.988 223 T CB 1.894 70.828 68.868 0.110 0.000 1.040 223 T HN 0.784 nan 8.240 nan 0.000 0.528 224 G N -0.596 108.316 108.800 0.186 0.000 4.460 224 G HA2 0.010 3.968 3.960 -0.002 0.000 0.182 224 G HA3 0.010 3.968 3.960 -0.002 0.000 0.182 224 G C -0.130 174.775 174.900 0.008 0.000 1.512 224 G CA -0.606 44.555 45.100 0.102 0.000 0.856 224 G HN 0.874 nan 8.290 nan 0.000 0.289 225 H N 1.509 120.674 119.070 0.157 0.000 2.897 225 H HA 0.237 4.792 4.556 -0.002 0.000 0.347 225 H C 0.221 175.592 175.328 0.071 0.000 1.068 225 H CA 0.786 56.893 56.048 0.098 0.000 1.426 225 H CB 1.582 31.402 29.762 0.098 0.000 1.410 225 H HN 0.471 nan 8.280 nan 0.000 0.597 226 E N 1.409 121.710 120.200 0.169 0.000 2.311 226 E HA 0.117 4.465 4.350 -0.002 0.000 0.198 226 E C -0.644 176.015 176.600 0.097 0.000 1.115 226 E CA -0.220 56.244 56.400 0.107 0.000 1.140 226 E CB 0.208 29.951 29.700 0.071 0.000 1.204 226 E HN 0.468 nan 8.360 nan 0.000 0.446 227 S N -0.002 115.769 115.700 0.117 0.000 2.714 227 S HA 0.010 4.479 4.470 -0.002 0.000 0.284 227 S C -1.799 172.821 174.600 0.033 0.000 1.019 227 S CA -0.994 57.244 58.200 0.065 0.000 0.856 227 S CB 0.485 63.709 63.200 0.040 0.000 1.075 227 S HN 0.242 nan 8.310 nan 0.000 0.455 228 D N 1.901 122.308 120.400 0.012 0.000 5.698 228 D HA -0.107 4.532 4.640 -0.002 0.000 0.147 228 D C 0.046 176.289 176.300 -0.095 0.000 1.063 228 D CA 1.457 55.444 54.000 -0.021 0.000 0.693 228 D CB -0.347 40.444 40.800 -0.014 0.000 1.316 228 D HN 0.506 nan 8.370 nan 0.000 0.740 229 I N 2.920 123.429 120.570 -0.103 0.000 2.428 229 I HA 0.054 4.223 4.170 -0.002 0.000 0.289 229 I C 1.556 177.621 176.117 -0.086 0.000 1.019 229 I CA -0.281 60.926 61.300 -0.156 0.000 1.351 229 I CB 0.809 38.750 38.000 -0.098 0.000 1.412 229 I HN 0.334 nan 8.210 nan 0.000 0.513 230 N N 4.369 123.013 118.700 -0.094 0.000 2.332 230 N HA 0.222 4.961 4.740 -0.002 0.000 0.190 230 N C -0.030 175.463 175.510 -0.029 0.000 1.117 230 N CA 0.104 53.124 53.050 -0.050 0.000 0.883 230 N CB 1.336 39.783 38.487 -0.067 0.000 1.089 230 N HN 0.624 nan 8.380 nan 0.000 0.480 231 A N 1.045 123.842 122.820 -0.039 0.000 2.398 231 A HA 0.723 5.041 4.320 -0.002 0.000 0.301 231 A C -1.159 176.448 177.584 0.037 0.000 1.041 231 A CA -0.452 51.584 52.037 -0.002 0.000 0.711 231 A CB 1.724 20.707 19.000 -0.027 0.000 1.240 231 A HN 0.101 nan 8.150 nan 0.000 0.420 232 I N 0.844 121.459 120.570 0.076 0.000 2.865 232 I HA 0.698 4.866 4.170 -0.002 0.000 0.302 232 I C -1.393 174.820 176.117 0.161 0.000 1.140 232 I CA -0.569 60.803 61.300 0.121 0.000 1.021 232 I CB 2.243 40.283 38.000 0.066 0.000 1.233 232 I HN 0.855 nan 8.210 nan 0.000 0.427 233 C N 5.994 125.430 119.300 0.227 0.000 2.871 233 C HA 0.476 4.934 4.460 -0.002 0.000 0.378 233 C C -1.235 174.007 174.990 0.419 0.000 1.052 233 C CA -0.657 58.545 59.018 0.308 0.000 1.250 233 C CB 0.575 28.472 27.740 0.261 0.000 1.689 233 C HN 0.612 nan 8.230 nan 0.000 0.506 234 F N 5.034 125.214 119.950 0.384 0.000 2.445 234 F HA 0.413 4.939 4.527 -0.002 0.000 0.359 234 F C 0.262 176.287 175.800 0.374 0.000 1.101 234 F CA -0.174 58.060 58.000 0.389 0.000 1.177 234 F CB 0.620 39.786 39.000 0.277 0.000 1.110 234 F HN 0.670 nan 8.300 nan 0.000 0.522 235 F N 8.155 128.348 119.950 0.405 0.000 2.538 235 F HA 0.187 4.713 4.527 -0.002 0.000 0.371 235 F C -1.356 174.477 175.800 0.055 0.000 1.087 235 F CA -1.645 56.331 58.000 -0.040 0.000 1.250 235 F CB 0.597 39.427 39.000 -0.283 0.000 1.110 235 F HN 0.431 nan 8.300 nan 0.000 0.570 236 P HA -0.371 nan 4.420 nan 0.000 0.226 236 P C 0.833 178.103 177.300 -0.050 0.000 1.154 236 P CA 2.527 65.417 63.100 -0.350 0.000 0.918 236 P CB -0.181 31.135 31.700 -0.640 0.000 0.790 237 N N -1.903 116.887 118.700 0.151 0.000 2.409 237 N HA 0.024 4.762 4.740 -0.002 0.000 0.179 237 N C 1.232 176.860 175.510 0.198 0.000 1.032 237 N CA 1.496 54.671 53.050 0.209 0.000 0.898 237 N CB -1.036 37.618 38.487 0.278 0.000 0.971 237 N HN 0.290 nan 8.380 nan 0.000 0.441 238 G N -0.522 108.462 108.800 0.307 0.000 2.134 238 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.209 238 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.209 238 G C 0.079 175.212 174.900 0.388 0.000 0.993 238 G CA 0.164 45.422 45.100 0.262 0.000 0.669 238 G HN 0.529 nan 8.290 nan 0.000 0.519 239 N N -0.072 118.841 118.700 0.355 0.000 2.197 239 N HA 0.581 5.320 4.740 -0.002 0.000 0.228 239 N C 0.395 176.000 175.510 0.159 0.000 1.212 239 N CA 0.515 53.709 53.050 0.239 0.000 0.883 239 N CB 0.829 39.384 38.487 0.112 0.000 1.107 239 N HN 0.806 nan 8.380 nan 0.000 0.519 240 A N 0.576 123.533 122.820 0.228 0.000 2.602 240 A HA 0.763 5.082 4.320 -0.002 0.000 0.290 240 A C -1.821 175.904 177.584 0.235 0.000 1.114 240 A CA -0.629 51.439 52.037 0.052 0.000 0.683 240 A CB 0.981 19.835 19.000 -0.244 0.000 1.281 240 A HN 0.165 nan 8.150 nan 0.000 0.416 241 F N -1.934 118.051 119.950 0.059 0.000 2.668 241 F HA 0.879 5.405 4.527 -0.003 0.000 0.309 241 F C -0.267 175.700 175.800 0.277 0.000 1.117 241 F CA -0.762 57.292 58.000 0.089 0.000 0.951 241 F CB 1.202 40.022 39.000 -0.300 0.000 1.323 241 F HN 1.010 nan 8.300 nan 0.000 0.451 242 A N 1.090 124.223 122.820 0.521 0.000 2.312 242 A HA 0.851 5.170 4.320 -0.002 0.000 0.328 242 A C -0.533 177.279 177.584 0.379 0.000 1.158 242 A CA -0.239 51.993 52.037 0.325 0.000 0.821 242 A CB 0.870 19.892 19.000 0.035 0.000 1.170 242 A HN 1.173 nan 8.150 nan 0.000 0.490 243 T N -0.784 113.972 114.554 0.337 0.000 2.881 243 T HA 0.690 5.038 4.350 -0.002 0.000 0.290 243 T C -0.118 174.665 174.700 0.139 0.000 1.000 243 T CA -0.081 62.208 62.100 0.315 0.000 0.978 243 T CB 1.625 70.840 68.868 0.578 0.000 0.997 243 T HN 1.255 nan 8.240 nan 0.000 0.443 244 G N 0.793 109.588 108.800 -0.008 0.000 2.422 244 G HA2 0.565 4.524 3.960 -0.002 0.000 0.317 244 G HA3 0.565 4.524 3.960 -0.002 0.000 0.317 244 G C -0.683 174.080 174.900 -0.227 0.000 1.210 244 G CA -0.628 44.400 45.100 -0.121 0.000 0.930 244 G HN 0.916 nan 8.290 nan 0.000 0.468 245 S N 0.921 116.441 115.700 -0.299 0.000 2.634 245 S HA 0.406 4.875 4.470 -0.002 0.000 0.296 245 S C 0.353 174.832 174.600 -0.202 0.000 1.104 245 S CA -0.626 57.367 58.200 -0.344 0.000 0.920 245 S CB 1.837 64.609 63.200 -0.712 0.000 1.111 245 S HN 0.343 nan 8.310 nan 0.000 0.493 246 D N 1.332 121.646 120.400 -0.143 0.000 2.219 246 D HA -0.056 4.583 4.640 -0.002 0.000 0.205 246 D C 1.208 177.481 176.300 -0.045 0.000 0.970 246 D CA 1.194 55.142 54.000 -0.087 0.000 0.851 246 D CB -0.207 40.561 40.800 -0.052 0.000 0.943 246 D HN 0.775 nan 8.370 nan 0.000 0.488 247 D N -0.116 120.275 120.400 -0.016 0.000 2.392 247 D HA 0.030 4.669 4.640 -0.002 0.000 0.228 247 D C 1.086 177.414 176.300 0.047 0.000 1.003 247 D CA 0.926 54.950 54.000 0.040 0.000 0.917 247 D CB -0.108 40.752 40.800 0.099 0.000 0.890 247 D HN 0.108 nan 8.370 nan 0.000 0.532 248 A N -0.811 122.014 122.820 0.009 0.000 3.384 248 A HA -0.175 4.144 4.320 -0.002 0.000 0.260 248 A C 0.907 178.528 177.584 0.061 0.000 1.168 248 A CA 1.403 53.458 52.037 0.029 0.000 1.253 248 A CB -2.798 16.254 19.000 0.087 0.000 1.122 248 A HN 0.741 nan 8.150 nan 0.000 0.934 249 T N -1.958 112.642 114.554 0.075 0.000 2.829 249 T HA 0.604 4.953 4.350 -0.002 0.000 0.282 249 T C 0.068 174.835 174.700 0.111 0.000 0.990 249 T CA -0.157 61.989 62.100 0.077 0.000 1.028 249 T CB 1.632 70.541 68.868 0.068 0.000 0.951 249 T HN 0.839 nan 8.240 nan 0.000 0.460 250 C N 2.986 122.301 119.300 0.025 0.000 2.364 250 C HA 0.784 5.243 4.460 -0.002 0.000 0.356 250 C C 0.623 175.735 174.990 0.203 0.000 1.201 250 C CA -0.648 58.417 59.018 0.078 0.000 2.227 250 C CB 0.260 27.908 27.740 -0.153 0.000 2.387 250 C HN 0.950 nan 8.230 nan 0.000 0.546 251 R N 1.297 121.933 120.500 0.227 0.000 2.707 251 R HA 0.670 5.009 4.340 -0.002 0.000 0.272 251 R C -1.827 174.448 176.300 -0.042 0.000 1.011 251 R CA -0.844 55.252 56.100 -0.006 0.000 0.893 251 R CB 1.599 31.755 30.300 -0.240 0.000 1.233 251 R HN 0.415 nan 8.270 nan 0.000 0.464 252 L N 2.041 123.043 121.223 -0.368 0.000 2.329 252 L HA 0.609 4.948 4.340 -0.002 0.000 0.279 252 L C -1.640 174.698 176.870 -0.886 0.000 1.014 252 L CA -0.223 54.402 54.840 -0.360 0.000 0.814 252 L CB 1.245 43.227 42.059 -0.128 0.000 1.257 252 L HN 0.493 nan 8.230 nan 0.000 0.424 253 F N 2.829 122.327 119.950 -0.754 0.000 2.539 253 F HA 0.374 4.900 4.527 -0.002 0.000 0.318 253 F C -0.163 175.182 175.800 -0.759 0.000 1.135 253 F CA -0.850 56.580 58.000 -0.949 0.000 0.915 253 F CB 1.774 39.727 39.000 -1.746 0.000 1.176 253 F HN 0.368 nan 8.300 nan 0.000 0.440 254 D N 3.268 123.498 120.400 -0.283 0.000 2.225 254 D HA 0.309 4.948 4.640 -0.002 0.000 0.248 254 D C 0.904 177.207 176.300 0.006 0.000 1.096 254 D CA -0.093 53.822 54.000 -0.142 0.000 0.863 254 D CB 1.575 42.311 40.800 -0.108 0.000 1.156 254 D HN 0.525 nan 8.370 nan 0.000 0.450 255 L N 3.341 124.633 121.223 0.114 0.000 2.005 255 L HA -0.074 4.264 4.340 -0.002 0.000 0.207 255 L C 2.468 179.459 176.870 0.203 0.000 1.072 255 L CA 0.820 55.821 54.840 0.269 0.000 0.744 255 L CB -0.282 41.946 42.059 0.282 0.000 0.895 255 L HN 0.305 nan 8.230 nan 0.000 0.433 256 R N 0.095 120.668 120.500 0.121 0.000 2.152 256 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 256 R C 2.267 178.608 176.300 0.069 0.000 1.117 256 R CA 1.217 57.367 56.100 0.082 0.000 0.981 256 R CB -0.317 30.014 30.300 0.052 0.000 0.870 256 R HN 0.393 nan 8.270 nan 0.000 0.451 257 A N 0.195 123.055 122.820 0.066 0.000 2.095 257 A HA -0.024 4.294 4.320 -0.002 0.000 0.212 257 A C 0.517 178.173 177.584 0.120 0.000 1.162 257 A CA 0.613 52.684 52.037 0.057 0.000 0.753 257 A CB 0.243 19.249 19.000 0.009 0.000 0.840 257 A HN 0.349 nan 8.150 nan 0.000 0.468 258 D N -0.897 119.639 120.400 0.226 0.000 2.800 258 D HA -0.161 4.478 4.640 -0.002 0.000 0.232 258 D C 0.106 176.712 176.300 0.510 0.000 1.137 258 D CA 1.480 55.728 54.000 0.413 0.000 0.718 258 D CB -1.394 39.516 40.800 0.183 0.000 1.084 258 D HN 0.840 nan 8.370 nan 0.000 0.432 259 Q N -1.730 118.302 119.800 0.388 0.000 2.633 259 Q HA 0.345 4.684 4.340 -0.002 0.000 0.289 259 Q C -0.860 175.160 176.000 0.034 0.000 0.940 259 Q CA -1.096 54.879 55.803 0.286 0.000 0.785 259 Q CB 0.771 29.584 28.738 0.125 0.000 1.467 259 Q HN 0.169 nan 8.270 nan 0.000 0.401 260 E N 0.912 121.038 120.200 -0.122 0.000 2.376 260 E HA 0.114 4.462 4.350 -0.002 0.000 0.266 260 E C -0.208 176.128 176.600 -0.440 0.000 1.009 260 E CA 0.105 56.098 56.400 -0.678 0.000 0.902 260 E CB 0.555 29.851 29.700 -0.673 0.000 0.972 260 E HN 0.625 nan 8.360 nan 0.000 0.439 261 L N 3.576 124.500 121.223 -0.499 0.000 2.609 261 L HA 0.295 4.633 4.340 -0.002 0.000 0.230 261 L C 0.413 177.073 176.870 -0.349 0.000 1.064 261 L CA -0.047 54.593 54.840 -0.333 0.000 0.873 261 L CB 0.372 42.268 42.059 -0.272 0.000 1.139 261 L HN 0.540 nan 8.230 nan 0.000 0.490 262 M N -0.468 118.857 119.600 -0.459 0.000 2.421 262 M HA 0.417 4.896 4.480 -0.002 0.000 0.287 262 M C -1.402 174.499 176.300 -0.664 0.000 1.183 262 M CA 0.042 55.014 55.300 -0.546 0.000 0.916 262 M CB 2.483 34.728 32.600 -0.591 0.000 1.701 262 M HN -0.264 nan 8.290 nan 0.000 0.470 263 T N 3.974 118.132 114.554 -0.660 0.000 2.809 263 T HA 0.474 4.823 4.350 -0.002 0.000 0.284 263 T C -1.228 173.067 174.700 -0.675 0.000 0.992 263 T CA -0.098 61.670 62.100 -0.553 0.000 0.957 263 T CB 0.370 69.032 68.868 -0.345 0.000 0.942 263 T HN 0.459 nan 8.240 nan 0.000 0.439 264 Y N 2.512 122.555 120.300 -0.428 0.000 2.826 264 Y HA 0.306 4.855 4.550 -0.002 0.000 0.371 264 Y C 1.634 177.146 175.900 -0.647 0.000 1.252 264 Y CA -0.845 56.779 58.100 -0.793 0.000 1.813 264 Y CB -0.464 37.231 38.460 -1.276 0.000 1.913 264 Y HN 0.646 nan 8.280 nan 0.000 0.447 265 S N -0.350 115.207 115.700 -0.239 0.000 2.602 265 S HA 0.335 4.803 4.470 -0.002 0.000 0.257 265 S C -0.436 174.275 174.600 0.186 0.000 1.250 265 S CA -0.095 58.090 58.200 -0.025 0.000 0.986 265 S CB 1.029 64.213 63.200 -0.027 0.000 1.040 265 S HN 0.656 nan 8.310 nan 0.000 0.562 266 H N -0.308 118.825 119.070 0.106 0.000 3.005 266 H HA 0.108 4.663 4.556 -0.002 0.000 0.306 266 H C -2.000 173.397 175.328 0.114 0.000 1.320 266 H CA -0.487 55.670 56.048 0.182 0.000 1.737 266 H CB 0.171 30.140 29.762 0.344 0.000 2.346 266 H HN 0.743 nan 8.280 nan 0.000 0.448 267 D N 2.987 123.390 120.400 0.005 0.000 2.384 267 D HA 0.127 4.766 4.640 -0.002 0.000 0.244 267 D C 1.223 177.641 176.300 0.196 0.000 1.251 267 D CA 0.403 54.438 54.000 0.060 0.000 0.961 267 D CB 0.533 41.318 40.800 -0.026 0.000 1.116 267 D HN 0.654 nan 8.370 nan 0.000 0.484 268 N N -1.354 117.425 118.700 0.131 0.000 2.922 268 N HA -0.228 4.511 4.740 -0.002 0.000 0.231 268 N C -0.291 175.299 175.510 0.133 0.000 0.889 268 N CA 0.960 54.086 53.050 0.127 0.000 1.027 268 N CB -1.065 37.495 38.487 0.121 0.000 1.059 268 N HN 0.439 nan 8.380 nan 0.000 0.613 269 I N 1.622 122.309 120.570 0.196 0.000 2.392 269 I HA 0.239 4.408 4.170 -0.002 0.000 0.295 269 I C 1.297 177.487 176.117 0.122 0.000 0.985 269 I CA -0.377 60.988 61.300 0.109 0.000 1.221 269 I CB 1.197 39.241 38.000 0.073 0.000 1.366 269 I HN -0.084 nan 8.210 nan 0.000 0.467 270 I N 3.976 124.595 120.570 0.082 0.000 4.541 270 I HA 0.054 4.222 4.170 -0.002 0.000 0.337 270 I C 0.808 176.957 176.117 0.052 0.000 1.338 270 I CA 0.102 61.444 61.300 0.069 0.000 1.244 270 I CB -0.135 37.892 38.000 0.045 0.000 1.417 270 I HN 0.615 nan 8.210 nan 0.000 0.501 271 C N 2.039 121.373 119.300 0.056 0.000 2.656 271 C HA 0.709 5.167 4.460 -0.002 0.000 0.391 271 C C 1.459 176.458 174.990 0.015 0.000 1.300 271 C CA -0.389 58.643 59.018 0.023 0.000 2.302 271 C CB 0.272 28.010 27.740 -0.003 0.000 2.655 271 C HN 0.426 nan 8.230 nan 0.000 0.656 272 G N 1.102 109.867 108.800 -0.059 0.000 2.683 272 G HA2 0.494 4.453 3.960 -0.002 0.000 0.260 272 G HA3 0.494 4.453 3.960 -0.002 0.000 0.260 272 G C -0.733 174.004 174.900 -0.272 0.000 1.238 272 G CA -0.723 44.298 45.100 -0.132 0.000 0.934 272 G HN 0.941 nan 8.290 nan 0.000 0.534 273 I N -0.317 120.046 120.570 -0.344 0.000 2.447 273 I HA 0.206 4.375 4.170 -0.002 0.000 0.287 273 I C 1.292 177.231 176.117 -0.297 0.000 1.023 273 I CA -0.484 60.520 61.300 -0.493 0.000 1.083 273 I CB 2.427 40.072 38.000 -0.591 0.000 1.245 273 I HN 0.693 nan 8.210 nan 0.000 0.434 274 T N 0.429 114.829 114.554 -0.256 0.000 3.009 274 T HA 0.112 4.461 4.350 -0.002 0.000 0.258 274 T C 0.642 175.272 174.700 -0.117 0.000 1.063 274 T CA 0.515 62.507 62.100 -0.181 0.000 1.139 274 T CB 0.067 68.808 68.868 -0.212 0.000 0.890 274 T HN 0.586 nan 8.240 nan 0.000 0.471 275 S N 0.382 116.016 115.700 -0.111 0.000 2.564 275 S HA 0.731 5.200 4.470 -0.002 0.000 0.274 275 S C -1.107 173.468 174.600 -0.042 0.000 1.124 275 S CA -0.591 57.583 58.200 -0.044 0.000 0.869 275 S CB 2.178 65.375 63.200 -0.005 0.000 1.105 275 S HN 0.938 nan 8.310 nan 0.000 0.472 276 V N -1.629 118.281 119.914 -0.007 0.000 2.851 276 V HA 0.960 5.078 4.120 -0.002 0.000 0.307 276 V C -0.552 175.554 176.094 0.020 0.000 1.129 276 V CA -0.513 61.771 62.300 -0.028 0.000 0.932 276 V CB 1.156 32.936 31.823 -0.071 0.000 1.024 276 V HN 1.151 nan 8.190 nan 0.000 0.426 277 S N 3.034 118.730 115.700 -0.006 0.000 2.603 277 S HA 0.762 5.230 4.470 -0.002 0.000 0.274 277 S C -1.045 173.572 174.600 0.029 0.000 1.168 277 S CA -0.352 57.892 58.200 0.075 0.000 0.963 277 S CB 0.975 64.264 63.200 0.149 0.000 1.078 277 S HN 0.650 nan 8.310 nan 0.000 0.477 278 F N 2.833 122.832 119.950 0.082 0.000 2.426 278 F HA 0.441 4.966 4.527 -0.002 0.000 0.309 278 F C 1.405 177.207 175.800 0.004 0.000 1.246 278 F CA 0.298 58.320 58.000 0.037 0.000 1.229 278 F CB 0.800 39.800 39.000 -0.000 0.000 1.255 278 F HN 0.621 nan 8.300 nan 0.000 0.558 279 S N 0.812 116.685 115.700 0.288 0.000 2.608 279 S HA 0.325 4.794 4.470 -0.002 0.000 0.291 279 S C 0.768 175.379 174.600 0.018 0.000 1.146 279 S CA -0.927 57.343 58.200 0.117 0.000 1.043 279 S CB 1.747 65.009 63.200 0.102 0.000 1.037 279 S HN 0.535 nan 8.310 nan 0.000 0.520 280 K N 1.735 122.123 120.400 -0.020 0.000 2.090 280 K HA -0.223 4.096 4.320 -0.002 0.000 0.218 280 K C 2.430 178.958 176.600 -0.118 0.000 1.055 280 K CA 2.284 58.529 56.287 -0.069 0.000 0.941 280 K CB -1.208 31.264 32.500 -0.047 0.000 0.722 280 K HN 0.892 nan 8.250 nan 0.000 0.458 281 S N -0.949 114.710 115.700 -0.069 0.000 2.423 281 S HA -0.026 4.443 4.470 -0.002 0.000 0.231 281 S C 1.635 176.160 174.600 -0.125 0.000 1.014 281 S CA 1.547 59.713 58.200 -0.057 0.000 0.965 281 S CB 0.042 63.249 63.200 0.011 0.000 0.785 281 S HN 0.556 nan 8.310 nan 0.000 0.495 282 G N 1.106 109.801 108.800 -0.175 0.000 2.194 282 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.236 282 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.236 282 G C 0.894 175.928 174.900 0.223 0.000 0.987 282 G CA 0.391 45.315 45.100 -0.293 0.000 0.635 282 G HN 0.530 nan 8.290 nan 0.000 0.520 283 R N 0.269 120.885 120.500 0.194 0.000 2.189 283 R HA 0.329 4.668 4.340 -0.002 0.000 0.218 283 R C 0.893 177.341 176.300 0.248 0.000 1.074 283 R CA 0.881 57.115 56.100 0.223 0.000 0.991 283 R CB -0.287 30.098 30.300 0.141 0.000 0.883 283 R HN 0.477 nan 8.270 nan 0.000 0.457 284 L N 0.873 122.245 121.223 0.247 0.000 2.341 284 L HA 0.407 4.746 4.340 -0.002 0.000 0.278 284 L C -1.067 175.902 176.870 0.164 0.000 1.005 284 L CA -1.258 53.691 54.840 0.180 0.000 0.818 284 L CB 1.892 44.009 42.059 0.098 0.000 1.259 284 L HN -0.114 nan 8.230 nan 0.000 0.418 285 L N 4.930 126.159 121.223 0.009 0.000 2.283 285 L HA 0.455 4.794 4.340 -0.002 0.000 0.281 285 L C -0.729 176.081 176.870 -0.100 0.000 1.033 285 L CA -0.300 54.380 54.840 -0.267 0.000 0.848 285 L CB 0.808 42.544 42.059 -0.539 0.000 1.226 285 L HN 0.400 nan 8.230 nan 0.000 0.429 286 L N 5.203 126.375 121.223 -0.086 0.000 2.313 286 L HA 0.687 5.026 4.340 -0.002 0.000 0.282 286 L C 0.449 177.313 176.870 -0.010 0.000 1.092 286 L CA 0.351 55.173 54.840 -0.030 0.000 0.831 286 L CB 0.854 42.907 42.059 -0.011 0.000 1.159 286 L HN 0.733 nan 8.230 nan 0.000 0.442 287 A N 2.241 125.104 122.820 0.073 0.000 2.413 287 A HA 0.930 5.248 4.320 -0.002 0.000 0.307 287 A C -0.156 177.533 177.584 0.175 0.000 1.087 287 A CA -0.297 51.807 52.037 0.112 0.000 0.750 287 A CB 1.608 20.734 19.000 0.210 0.000 1.296 287 A HN 0.664 nan 8.150 nan 0.000 0.423 288 G N -0.118 108.731 108.800 0.082 0.000 2.590 288 G HA2 0.590 4.548 3.960 -0.002 0.000 0.310 288 G HA3 0.590 4.548 3.960 -0.002 0.000 0.310 288 G C -1.452 173.468 174.900 0.033 0.000 1.347 288 G CA -0.195 44.967 45.100 0.103 0.000 0.963 288 G HN 0.445 nan 8.290 nan 0.000 0.494 289 Y N 0.201 120.441 120.300 -0.100 0.000 2.650 289 Y HA 0.365 4.914 4.550 -0.002 0.000 0.331 289 Y C 1.141 176.943 175.900 -0.165 0.000 1.082 289 Y CA -1.021 57.009 58.100 -0.116 0.000 1.171 289 Y CB 1.819 40.219 38.460 -0.100 0.000 1.326 289 Y HN 0.464 nan 8.280 nan 0.000 0.513 290 D N -0.123 120.257 120.400 -0.032 0.000 2.149 290 D HA -0.117 4.521 4.640 -0.002 0.000 0.201 290 D C 0.843 177.015 176.300 -0.214 0.000 0.972 290 D CA 1.354 55.266 54.000 -0.146 0.000 0.835 290 D CB -0.279 40.434 40.800 -0.145 0.000 0.966 290 D HN 0.629 nan 8.370 nan 0.000 0.476 291 D N 0.140 120.397 120.400 -0.238 0.000 2.396 291 D HA -0.137 4.502 4.640 -0.002 0.000 0.255 291 D C 0.164 176.094 176.300 -0.617 0.000 1.224 291 D CA -0.205 53.447 54.000 -0.580 0.000 0.894 291 D CB -0.868 39.727 40.800 -0.341 0.000 0.939 291 D HN 0.080 nan 8.370 nan 0.000 0.506 292 F N -1.919 118.026 119.950 -0.007 0.000 2.825 292 F HA -0.269 4.256 4.527 -0.002 0.000 0.358 292 F C -0.036 175.787 175.800 0.039 0.000 0.639 292 F CA -0.112 57.901 58.000 0.022 0.000 1.153 292 F CB -2.772 36.269 39.000 0.067 0.000 1.610 292 F HN 0.201 nan 8.300 nan 0.000 0.305 293 N N -0.125 118.622 118.700 0.078 0.000 2.400 293 N HA 0.485 5.224 4.740 -0.002 0.000 0.288 293 N C -0.595 174.875 175.510 -0.066 0.000 1.024 293 N CA -0.387 52.643 53.050 -0.032 0.000 0.894 293 N CB 1.940 40.325 38.487 -0.169 0.000 1.173 293 N HN 0.315 nan 8.380 nan 0.000 0.487 294 C N 2.915 122.148 119.300 -0.112 0.000 2.463 294 C HA 0.386 4.845 4.460 -0.002 0.000 0.380 294 C C -0.432 174.408 174.990 -0.250 0.000 1.264 294 C CA -0.467 58.479 59.018 -0.120 0.000 2.161 294 C CB -0.368 27.242 27.740 -0.217 0.000 2.515 294 C HN 0.643 nan 8.230 nan 0.000 0.565 295 N N 3.074 121.677 118.700 -0.162 0.000 2.258 295 N HA 0.500 5.239 4.740 -0.002 0.000 0.299 295 N C -1.391 173.970 175.510 -0.247 0.000 1.047 295 N CA -0.293 52.567 53.050 -0.318 0.000 0.814 295 N CB 2.248 40.445 38.487 -0.484 0.000 1.413 295 N HN 0.536 nan 8.380 nan 0.000 0.478 296 V N 2.645 122.315 119.914 -0.406 0.000 2.328 296 V HA 0.374 4.493 4.120 -0.002 0.000 0.278 296 V C -0.678 175.192 176.094 -0.374 0.000 1.021 296 V CA -0.628 61.506 62.300 -0.277 0.000 0.838 296 V CB 0.340 32.034 31.823 -0.214 0.000 0.999 296 V HN 0.529 nan 8.190 nan 0.000 0.447 297 W N 2.215 123.451 121.300 -0.107 0.000 2.551 297 W HA 0.412 5.071 4.660 -0.001 0.000 0.330 297 W C 0.326 176.830 176.519 -0.026 0.000 1.063 297 W CA -0.566 56.727 57.345 -0.085 0.000 1.222 297 W CB 1.076 30.380 29.460 -0.259 0.000 1.349 297 W HN 0.430 nan 8.180 nan 0.000 0.536 298 D N 2.276 122.895 120.400 0.364 0.000 2.342 298 D HA 0.127 4.766 4.640 -0.002 0.000 0.260 298 D C 1.063 177.608 176.300 0.408 0.000 1.278 298 D CA 0.348 54.530 54.000 0.303 0.000 0.910 298 D CB 1.491 42.444 40.800 0.255 0.000 1.079 298 D HN 0.505 nan 8.370 nan 0.000 0.496 299 A N 4.429 127.458 122.820 0.348 0.000 1.908 299 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 299 A C 2.219 180.056 177.584 0.421 0.000 1.181 299 A CA 1.077 53.384 52.037 0.449 0.000 0.627 299 A CB -0.273 19.060 19.000 0.556 0.000 0.818 299 A HN 0.695 nan 8.150 nan 0.000 0.445 300 L N -1.614 119.776 121.223 0.279 0.000 2.202 300 L HA 0.015 4.354 4.340 -0.002 0.000 0.205 300 L C 2.271 179.219 176.870 0.131 0.000 1.083 300 L CA 0.839 55.781 54.840 0.170 0.000 0.790 300 L CB -0.142 41.991 42.059 0.123 0.000 0.942 300 L HN 0.172 nan 8.230 nan 0.000 0.452 301 K N -0.072 120.425 120.400 0.162 0.000 2.356 301 K HA 0.251 4.570 4.320 -0.002 0.000 0.195 301 K C 1.134 177.819 176.600 0.141 0.000 1.037 301 K CA 0.766 57.126 56.287 0.121 0.000 1.014 301 K CB 0.666 33.234 32.500 0.113 0.000 0.815 301 K HN 0.157 nan 8.250 nan 0.000 0.507 302 A N 1.846 124.820 122.820 0.256 0.000 2.952 302 A HA -0.151 4.168 4.320 -0.002 0.000 0.252 302 A C -0.262 177.607 177.584 0.475 0.000 1.323 302 A CA 0.994 53.217 52.037 0.311 0.000 0.957 302 A CB -1.846 17.144 19.000 -0.017 0.000 1.130 302 A HN 0.327 nan 8.150 nan 0.000 0.799 303 D N -0.464 120.169 120.400 0.389 0.000 2.344 303 D HA 0.318 4.957 4.640 -0.002 0.000 0.244 303 D C 0.606 177.067 176.300 0.268 0.000 1.134 303 D CA -0.147 54.034 54.000 0.301 0.000 0.930 303 D CB 0.507 41.397 40.800 0.150 0.000 1.175 303 D HN 0.465 nan 8.370 nan 0.000 0.437 304 R N 1.045 121.513 120.500 -0.053 0.000 2.230 304 R HA 0.371 4.710 4.340 -0.002 0.000 0.337 304 R C 0.426 176.533 176.300 -0.321 0.000 1.063 304 R CA -0.422 55.327 56.100 -0.585 0.000 0.935 304 R CB 0.661 30.496 30.300 -0.776 0.000 1.121 304 R HN 0.502 nan 8.270 nan 0.000 0.486 305 A N 3.831 126.490 122.820 -0.268 0.000 1.821 305 A HA 0.140 4.458 4.320 -0.002 0.000 0.215 305 A C 0.967 178.442 177.584 -0.181 0.000 1.214 305 A CA 1.440 53.387 52.037 -0.151 0.000 0.608 305 A CB -0.440 18.506 19.000 -0.090 0.000 0.862 305 A HN 0.749 nan 8.150 nan 0.000 0.448 306 G N -2.623 106.041 108.800 -0.227 0.000 3.247 306 G HA2 0.511 4.470 3.960 -0.002 0.000 0.199 306 G HA3 0.511 4.470 3.960 -0.002 0.000 0.199 306 G C -1.086 173.642 174.900 -0.287 0.000 1.172 306 G CA 0.368 45.343 45.100 -0.209 0.000 0.844 306 G HN 1.338 nan 8.290 nan 0.000 0.619 307 V N -0.741 119.018 119.914 -0.258 0.000 3.098 307 V HA 0.544 4.663 4.120 -0.002 0.000 0.294 307 V C -1.588 174.288 176.094 -0.365 0.000 1.351 307 V CA -0.810 61.304 62.300 -0.309 0.000 0.999 307 V CB 1.979 33.640 31.823 -0.270 0.000 1.104 307 V HN 0.632 nan 8.190 nan 0.000 0.438 308 L N 5.875 126.789 121.223 -0.516 0.000 2.504 308 L HA 0.706 5.045 4.340 -0.002 0.000 0.249 308 L C 0.511 177.074 176.870 -0.512 0.000 1.120 308 L CA -0.325 53.936 54.840 -0.965 0.000 0.997 308 L CB 1.146 42.177 42.059 -1.715 0.000 1.349 308 L HN 0.772 nan 8.230 nan 0.000 0.439 309 A N 0.983 123.695 122.820 -0.181 0.000 2.302 309 A HA 0.671 4.990 4.320 -0.002 0.000 0.295 309 A C 0.981 178.729 177.584 0.272 0.000 1.235 309 A CA 0.346 52.409 52.037 0.043 0.000 0.876 309 A CB 0.437 19.447 19.000 0.017 0.000 1.133 309 A HN 0.800 nan 8.150 nan 0.000 0.533 310 G N 1.411 110.408 108.800 0.329 0.000 4.211 310 G HA2 0.148 4.107 3.960 -0.002 0.000 0.192 310 G HA3 0.148 4.107 3.960 -0.002 0.000 0.192 310 G C 0.026 174.939 174.900 0.021 0.000 0.951 310 G CA -0.257 45.003 45.100 0.267 0.000 0.804 310 G HN 0.690 nan 8.290 nan 0.000 0.489 311 H N 0.313 119.517 119.070 0.224 0.000 2.533 311 H HA 0.372 4.927 4.556 -0.002 0.000 0.343 311 H C -0.190 175.171 175.328 0.056 0.000 1.160 311 H CA -0.406 55.733 56.048 0.153 0.000 1.218 311 H CB 2.717 32.591 29.762 0.186 0.000 1.566 311 H HN 0.006 nan 8.280 nan 0.000 0.522 312 D N 0.142 120.591 120.400 0.081 0.000 2.338 312 D HA -0.056 4.582 4.640 -0.002 0.000 0.208 312 D C 0.233 176.066 176.300 -0.778 0.000 0.997 312 D CA 0.565 54.444 54.000 -0.201 0.000 0.880 312 D CB 0.845 41.610 40.800 -0.059 0.000 0.980 312 D HN 0.408 nan 8.370 nan 0.000 0.509 313 N N 0.010 118.406 118.700 -0.506 0.000 2.619 313 N HA 0.185 4.924 4.740 -0.002 0.000 0.294 313 N C -0.581 174.903 175.510 -0.042 0.000 1.279 313 N CA -0.499 52.207 53.050 -0.573 0.000 0.867 313 N CB 1.884 40.345 38.487 -0.043 0.000 1.329 313 N HN -0.063 nan 8.380 nan 0.000 0.557 314 R N -0.340 120.310 120.500 0.251 0.000 2.679 314 R HA 0.221 4.560 4.340 -0.002 0.000 0.268 314 R C -0.409 175.753 176.300 -0.231 0.000 1.044 314 R CA -0.366 55.783 56.100 0.081 0.000 1.105 314 R CB -0.084 30.042 30.300 -0.289 0.000 0.989 314 R HN 0.073 nan 8.270 nan 0.000 0.447 315 V N 3.038 122.840 119.914 -0.187 0.000 2.389 315 V HA 0.010 4.129 4.120 -0.002 0.000 0.264 315 V C 1.199 177.124 176.094 -0.282 0.000 1.049 315 V CA 0.099 62.261 62.300 -0.230 0.000 0.932 315 V CB 1.009 32.771 31.823 -0.102 0.000 1.011 315 V HN 1.038 nan 8.190 nan 0.000 0.475 316 S N 2.367 117.899 115.700 -0.280 0.000 2.501 316 S HA 0.066 4.535 4.470 -0.002 0.000 0.220 316 S C 0.621 175.171 174.600 -0.083 0.000 0.997 316 S CA 0.182 58.242 58.200 -0.234 0.000 0.919 316 S CB -0.248 62.879 63.200 -0.122 0.000 0.778 316 S HN 0.940 nan 8.310 nan 0.000 0.523 317 C N -0.762 118.513 119.300 -0.041 0.000 3.307 317 C HA 0.806 5.264 4.460 -0.002 0.000 0.333 317 C C -1.123 173.896 174.990 0.049 0.000 1.291 317 C CA -1.456 57.576 59.018 0.024 0.000 1.273 317 C CB 0.231 28.012 27.740 0.069 0.000 1.580 317 C HN 0.378 nan 8.230 nan 0.000 0.481 318 L N 1.021 122.297 121.223 0.088 0.000 2.301 318 L HA 0.925 5.263 4.340 -0.002 0.000 0.264 318 L C 0.337 177.323 176.870 0.194 0.000 1.016 318 L CA -0.238 54.680 54.840 0.130 0.000 0.821 318 L CB 2.432 44.557 42.059 0.110 0.000 1.346 318 L HN 1.215 nan 8.230 nan 0.000 0.429 319 G N 0.747 109.715 108.800 0.280 0.000 2.684 319 G HA2 0.548 4.506 3.960 -0.002 0.000 0.289 319 G HA3 0.548 4.506 3.960 -0.002 0.000 0.289 319 G C -1.800 173.550 174.900 0.750 0.000 1.416 319 G CA -0.265 45.121 45.100 0.476 0.000 1.235 319 G HN 0.252 nan 8.290 nan 0.000 0.576 320 V N 2.255 122.437 119.914 0.447 0.000 2.472 320 V HA 0.604 4.723 4.120 -0.002 0.000 0.290 320 V C 1.047 176.973 176.094 -0.280 0.000 1.037 320 V CA -0.482 61.900 62.300 0.137 0.000 0.908 320 V CB 1.640 33.523 31.823 0.100 0.000 0.985 320 V HN 1.016 nan 8.190 nan 0.000 0.454 321 T N 0.229 114.388 114.554 -0.660 0.000 2.860 321 T HA 0.098 4.447 4.350 -0.002 0.000 0.299 321 T C 0.738 175.211 174.700 -0.378 0.000 1.045 321 T CA -0.405 61.164 62.100 -0.886 0.000 1.071 321 T CB 0.707 69.029 68.868 -0.909 0.000 0.985 321 T HN 0.592 nan 8.240 nan 0.000 0.537 322 D N 0.867 121.087 120.400 -0.300 0.000 2.178 322 D HA -0.059 4.580 4.640 -0.002 0.000 0.202 322 D C 1.534 177.759 176.300 -0.125 0.000 0.974 322 D CA 1.407 55.316 54.000 -0.151 0.000 0.841 322 D CB -0.292 40.443 40.800 -0.109 0.000 0.953 322 D HN 0.892 nan 8.370 nan 0.000 0.478 323 D N -1.113 119.198 120.400 -0.147 0.000 2.328 323 D HA 0.123 4.762 4.640 -0.002 0.000 0.226 323 D C 1.416 177.658 176.300 -0.096 0.000 1.066 323 D CA 0.501 54.443 54.000 -0.096 0.000 0.861 323 D CB -0.545 40.215 40.800 -0.066 0.000 0.912 323 D HN 0.098 nan 8.370 nan 0.000 0.521 324 G N 0.726 109.448 108.800 -0.130 0.000 2.309 324 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.286 324 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.286 324 G C 0.684 175.544 174.900 -0.066 0.000 1.002 324 G CA 0.799 45.842 45.100 -0.095 0.000 0.786 324 G HN 0.475 nan 8.290 nan 0.000 0.511 325 M N -0.526 119.026 119.600 -0.081 0.000 2.371 325 M HA 0.536 5.015 4.480 -0.002 0.000 0.246 325 M C 0.787 177.080 176.300 -0.011 0.000 1.103 325 M CA 0.966 56.243 55.300 -0.038 0.000 1.010 325 M CB 0.262 32.840 32.600 -0.035 0.000 1.457 325 M HN 0.680 nan 8.290 nan 0.000 0.486 326 A N -0.108 122.694 122.820 -0.031 0.000 2.604 326 A HA 0.683 5.002 4.320 -0.002 0.000 0.295 326 A C -1.421 176.252 177.584 0.149 0.000 1.067 326 A CA -0.614 51.468 52.037 0.075 0.000 0.683 326 A CB 1.584 20.654 19.000 0.117 0.000 1.281 326 A HN -0.004 nan 8.150 nan 0.000 0.407 327 V N 0.533 120.653 119.914 0.343 0.000 2.577 327 V HA 0.758 4.877 4.120 -0.002 0.000 0.303 327 V C 0.397 176.854 176.094 0.604 0.000 1.042 327 V CA -0.314 62.260 62.300 0.456 0.000 0.872 327 V CB 1.370 33.387 31.823 0.324 0.000 0.998 327 V HN 1.571 nan 8.190 nan 0.000 0.423 328 A N 3.216 126.406 122.820 0.616 0.000 2.306 328 A HA 0.881 5.200 4.320 -0.002 0.000 0.314 328 A C 0.295 178.079 177.584 0.334 0.000 1.164 328 A CA -0.322 51.927 52.037 0.354 0.000 0.822 328 A CB 0.858 19.843 19.000 -0.024 0.000 1.130 328 A HN 1.043 nan 8.150 nan 0.000 0.496 329 T N -0.370 114.416 114.554 0.386 0.000 2.861 329 T HA 0.715 5.064 4.350 -0.002 0.000 0.287 329 T C -0.093 174.743 174.700 0.227 0.000 1.003 329 T CA -0.118 62.181 62.100 0.333 0.000 0.977 329 T CB 1.749 70.932 68.868 0.525 0.000 0.996 329 T HN 1.207 nan 8.240 nan 0.000 0.448 330 G N 0.625 109.449 108.800 0.041 0.000 2.470 330 G HA2 0.570 4.529 3.960 -0.002 0.000 0.320 330 G HA3 0.570 4.529 3.960 -0.002 0.000 0.320 330 G C -0.752 174.041 174.900 -0.178 0.000 1.245 330 G CA -0.672 44.414 45.100 -0.023 0.000 0.935 330 G HN 0.892 nan 8.290 nan 0.000 0.476 331 S N 0.938 116.512 115.700 -0.210 0.000 2.648 331 S HA 0.479 4.947 4.470 -0.002 0.000 0.305 331 S C 0.090 174.766 174.600 0.125 0.000 1.094 331 S CA -0.761 57.317 58.200 -0.203 0.000 0.983 331 S CB 0.901 63.869 63.200 -0.387 0.000 1.101 331 S HN 0.517 nan 8.310 nan 0.000 0.514 332 W N 1.591 122.835 121.300 -0.092 0.000 2.825 332 W HA 0.111 4.769 4.660 -0.003 0.000 0.243 332 W C 1.149 177.641 176.519 -0.044 0.000 1.293 332 W CA 0.403 57.710 57.345 -0.063 0.000 1.403 332 W CB -0.920 28.500 29.460 -0.066 0.000 1.134 332 W HN 0.861 nan 8.180 nan 0.000 0.666 333 D N -0.952 119.561 120.400 0.187 0.000 2.323 333 D HA -0.023 4.615 4.640 -0.002 0.000 0.239 333 D C 1.158 177.453 176.300 -0.007 0.000 1.129 333 D CA 0.937 55.016 54.000 0.131 0.000 0.865 333 D CB -0.604 40.324 40.800 0.213 0.000 0.913 333 D HN -0.011 nan 8.370 nan 0.000 0.517 334 S N -2.694 112.986 115.700 -0.034 0.000 3.490 334 S HA -0.231 4.238 4.470 -0.002 0.000 0.301 334 S C -0.314 174.104 174.600 -0.302 0.000 1.233 334 S CA 0.275 58.366 58.200 -0.182 0.000 0.914 334 S CB -2.854 60.165 63.200 -0.300 0.000 1.047 334 S HN 0.286 nan 8.310 nan 0.000 0.602 335 F N 0.166 120.215 119.950 0.165 0.000 2.577 335 F HA 0.839 5.365 4.527 -0.002 0.000 0.318 335 F C 0.225 176.144 175.800 0.199 0.000 1.065 335 F CA -1.204 56.886 58.000 0.150 0.000 0.929 335 F CB 1.668 40.750 39.000 0.137 0.000 1.237 335 F HN 0.197 nan 8.300 nan 0.000 0.468 336 L N 2.028 123.421 121.223 0.284 0.000 2.362 336 L HA 0.629 4.968 4.340 -0.002 0.000 0.271 336 L C -0.939 175.943 176.870 0.020 0.000 1.002 336 L CA -0.705 54.213 54.840 0.129 0.000 0.818 336 L CB 2.333 44.293 42.059 -0.165 0.000 1.298 336 L HN 0.500 nan 8.230 nan 0.000 0.420 337 K N 2.917 123.357 120.400 0.067 0.000 2.482 337 K HA 0.595 4.914 4.320 -0.002 0.000 0.251 337 K C -1.420 175.060 176.600 -0.200 0.000 0.936 337 K CA -0.652 55.501 56.287 -0.224 0.000 0.791 337 K CB 2.300 34.496 32.500 -0.506 0.000 1.213 337 K HN 0.283 nan 8.250 nan 0.000 0.428 338 I N 2.744 123.146 120.570 -0.281 0.000 2.336 338 I HA 0.329 4.498 4.170 -0.002 0.000 0.292 338 I C -0.782 175.239 176.117 -0.161 0.000 0.991 338 I CA -0.735 60.546 61.300 -0.032 0.000 1.227 338 I CB 0.461 38.509 38.000 0.079 0.000 1.366 338 I HN 0.512 nan 8.210 nan 0.000 0.466 339 W N 5.622 126.978 121.300 0.093 0.000 2.666 339 W HA 0.547 5.206 4.660 -0.002 0.000 0.334 339 W C 0.197 176.743 176.519 0.045 0.000 1.051 339 W CA -0.371 57.005 57.345 0.051 0.000 1.224 339 W CB 1.267 30.755 29.460 0.047 0.000 1.405 339 W HN 0.428 nan 8.180 nan 0.000 0.513 340 N N 0.000 118.842 118.700 0.237 0.000 1.763 340 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 340 N CA 0.000 53.131 53.050 0.135 0.000 0.885 340 N CB 0.000 38.528 38.487 0.068 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667