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 3jvr_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEXXXX EVQLAVNRVT EEAVAVKIVD MXXXXXXXEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREXXIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK G 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.523 177.584 -0.102 0.000 1.274 2 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 2 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 3 V N 3.063 122.913 119.914 -0.106 0.000 2.488 3 V HA 0.364 4.279 4.120 -0.343 0.000 0.277 3 V C -1.919 174.049 176.094 -0.210 0.000 1.046 3 V CA -0.950 61.266 62.300 -0.139 0.000 0.986 3 V CB 0.806 32.567 31.823 -0.103 0.000 0.989 3 V HN 0.778 nan 8.190 nan 0.000 0.475 4 P HA 0.252 nan 4.420 nan 0.000 0.269 4 P C 0.266 177.207 177.300 -0.598 0.000 1.209 4 P CA 0.146 62.840 63.100 -0.676 0.000 0.776 4 P CB 0.038 31.053 31.700 -1.142 0.000 0.876 5 F N -1.472 118.436 119.950 -0.070 0.000 2.619 5 F HA -0.266 4.051 4.527 -0.350 0.000 0.425 5 F C 1.493 177.206 175.800 -0.145 0.000 0.575 5 F CA 0.142 58.087 58.000 -0.092 0.000 1.289 5 F CB -1.938 37.008 39.000 -0.090 0.000 1.859 5 F HN 0.185 nan 8.300 nan 0.000 0.280 6 V N 0.857 120.750 119.914 -0.034 0.000 3.078 6 V HA -0.157 3.757 4.120 -0.343 0.000 0.265 6 V C 1.592 177.552 176.094 -0.223 0.000 1.122 6 V CA 2.676 64.891 62.300 -0.141 0.000 1.141 6 V CB -0.184 31.567 31.823 -0.121 0.000 0.735 6 V HN 0.455 nan 8.190 nan 0.000 0.498 7 E N -0.485 119.662 120.200 -0.089 0.000 2.474 7 E HA 0.084 4.228 4.350 -0.343 0.000 0.195 7 E C -0.348 176.319 176.600 0.112 0.000 1.039 7 E CA -0.192 56.228 56.400 0.033 0.000 0.881 7 E CB 0.250 30.000 29.700 0.084 0.000 0.970 7 E HN 0.579 nan 8.360 nan 0.000 0.486 8 D N 0.098 120.469 120.400 -0.048 0.000 2.249 8 D HA 0.145 4.579 4.640 -0.343 0.000 0.246 8 D C -0.725 175.522 176.300 -0.089 0.000 1.114 8 D CA 0.002 54.020 54.000 0.030 0.000 0.854 8 D CB 0.727 41.530 40.800 0.005 0.000 1.132 8 D HN 0.035 nan 8.370 nan 0.000 0.461 9 W N 1.660 122.979 121.300 0.033 0.000 2.587 9 W HA 0.189 4.645 4.660 -0.339 0.000 0.324 9 W C -0.549 175.965 176.519 -0.007 0.000 1.040 9 W CA -0.611 56.749 57.345 0.024 0.000 1.222 9 W CB 1.911 31.411 29.460 0.066 0.000 1.381 9 W HN 0.173 nan 8.180 nan 0.000 0.483 10 D N 2.887 123.376 120.400 0.147 0.000 2.210 10 D HA 0.267 4.702 4.640 -0.343 0.000 0.249 10 D C -0.338 176.015 176.300 0.088 0.000 1.078 10 D CA -0.412 53.636 54.000 0.080 0.000 0.875 10 D CB 2.015 42.825 40.800 0.016 0.000 1.175 10 D HN -0.052 nan 8.370 nan 0.000 0.440 11 L N 2.681 123.938 121.223 0.057 0.000 2.283 11 L HA 0.110 4.245 4.340 -0.343 0.000 0.287 11 L C 1.237 178.115 176.870 0.013 0.000 1.073 11 L CA -0.074 54.785 54.840 0.032 0.000 0.822 11 L CB 1.318 43.395 42.059 0.029 0.000 1.186 11 L HN 0.256 nan 8.230 nan 0.000 0.436 12 V N 2.496 122.409 119.914 -0.002 0.000 3.125 12 V HA 0.130 4.044 4.120 -0.343 0.000 0.249 12 V C 0.377 176.466 176.094 -0.009 0.000 1.113 12 V CA 0.548 62.842 62.300 -0.010 0.000 1.106 12 V CB -0.290 31.518 31.823 -0.024 0.000 0.768 12 V HN 0.957 nan 8.190 nan 0.000 0.468 13 Q N -1.643 118.151 119.800 -0.011 0.000 2.617 13 Q HA 0.284 4.419 4.340 -0.343 0.000 0.270 13 Q C -0.769 175.233 176.000 0.003 0.000 0.967 13 Q CA -0.511 55.291 55.803 -0.001 0.000 0.887 13 Q CB 1.385 30.126 28.738 0.005 0.000 1.516 13 Q HN 0.020 nan 8.270 nan 0.000 0.395 14 T N 1.627 116.186 114.554 0.009 0.000 2.851 14 T HA 0.339 4.483 4.350 -0.343 0.000 0.298 14 T C 0.569 175.282 174.700 0.022 0.000 0.977 14 T CA -0.231 61.875 62.100 0.011 0.000 1.126 14 T CB 0.177 69.049 68.868 0.007 0.000 0.916 14 T HN 0.593 nan 8.240 nan 0.000 0.529 15 L N 4.031 125.271 121.223 0.029 0.000 2.408 15 L HA 0.442 4.577 4.340 -0.343 0.000 0.215 15 L C 1.316 178.201 176.870 0.025 0.000 1.081 15 L CA -0.017 54.852 54.840 0.049 0.000 0.840 15 L CB 0.112 42.222 42.059 0.084 0.000 1.002 15 L HN 0.830 nan 8.230 nan 0.000 0.468 16 G N 0.015 108.820 108.800 0.009 0.000 2.433 16 G HA2 0.283 4.037 3.960 -0.343 0.000 0.306 16 G HA3 0.283 4.037 3.960 -0.343 0.000 0.306 16 G C -1.410 173.482 174.900 -0.015 0.000 1.627 16 G CA -0.683 44.412 45.100 -0.009 0.000 0.893 16 G HN -0.056 nan 8.290 nan 0.000 0.648 23 V N 1.580 121.488 119.914 -0.010 0.000 2.409 23 V HA 0.385 4.299 4.120 -0.343 0.000 0.291 23 V C -0.553 175.544 176.094 0.004 0.000 1.020 23 V CA -0.714 61.586 62.300 0.000 0.000 0.848 23 V CB 1.385 33.220 31.823 0.019 0.000 0.990 23 V HN 0.507 nan 8.190 nan 0.000 0.430 24 Q N 2.855 122.650 119.800 -0.008 0.000 2.309 24 Q HA 0.503 4.637 4.340 -0.343 0.000 0.264 24 Q C -0.785 175.199 176.000 -0.027 0.000 1.008 24 Q CA -1.026 54.770 55.803 -0.011 0.000 0.853 24 Q CB 2.881 31.613 28.738 -0.012 0.000 1.314 24 Q HN 0.648 nan 8.270 nan 0.000 0.448 25 L N 1.898 123.096 121.223 -0.042 0.000 2.369 25 L HA 0.431 4.566 4.340 -0.343 0.000 0.279 25 L C -0.886 175.933 176.870 -0.084 0.000 1.108 25 L CA 0.155 54.919 54.840 -0.127 0.000 0.852 25 L CB 0.251 42.190 42.059 -0.199 0.000 1.169 25 L HN 0.638 nan 8.230 nan 0.000 0.452 26 A N 5.449 128.233 122.820 -0.059 0.000 2.318 26 A HA 0.764 4.878 4.320 -0.343 0.000 0.324 26 A C -1.026 176.696 177.584 0.230 0.000 1.170 26 A CA -0.574 51.516 52.037 0.088 0.000 0.810 26 A CB 1.275 20.294 19.000 0.031 0.000 1.198 26 A HN 0.543 nan 8.150 nan 0.000 0.484 27 V N 3.529 123.581 119.914 0.230 0.000 2.495 27 V HA 0.279 4.194 4.120 -0.343 0.000 0.298 27 V C 0.248 176.324 176.094 -0.030 0.000 1.031 27 V CA -1.059 61.316 62.300 0.125 0.000 0.871 27 V CB 1.747 33.574 31.823 0.007 0.000 0.988 27 V HN 0.968 nan 8.190 nan 0.000 0.432 28 N N 3.545 122.076 118.700 -0.282 0.000 2.497 28 N HA 0.078 4.612 4.740 -0.343 0.000 0.268 28 N C 1.276 176.544 175.510 -0.403 0.000 1.171 28 N CA -0.083 52.498 53.050 -0.781 0.000 0.948 28 N CB 1.041 39.043 38.487 -0.808 0.000 1.069 28 N HN 0.731 nan 8.380 nan 0.000 0.460 29 R N 3.030 123.302 120.500 -0.379 0.000 2.105 29 R HA -0.108 4.026 4.340 -0.343 0.000 0.239 29 R C 1.081 177.284 176.300 -0.161 0.000 1.135 29 R CA 1.611 57.586 56.100 -0.209 0.000 0.967 29 R CB 0.134 30.331 30.300 -0.170 0.000 0.861 29 R HN 0.500 nan 8.270 nan 0.000 0.442 30 V N -0.539 119.266 119.914 -0.181 0.000 2.436 30 V HA -0.094 3.821 4.120 -0.343 0.000 0.240 30 V C 2.229 178.257 176.094 -0.111 0.000 1.040 30 V CA 1.843 64.079 62.300 -0.106 0.000 1.052 30 V CB 0.258 32.032 31.823 -0.081 0.000 0.707 30 V HN 0.627 nan 8.190 nan 0.000 0.469 31 T N -3.119 111.342 114.554 -0.155 0.000 3.065 31 T HA 0.065 4.210 4.350 -0.343 0.000 0.252 31 T C 0.872 175.522 174.700 -0.084 0.000 1.099 31 T CA 0.748 62.784 62.100 -0.106 0.000 1.063 31 T CB -0.054 68.750 68.868 -0.106 0.000 0.948 31 T HN 0.564 nan 8.240 nan 0.000 0.506 32 E N 0.469 120.601 120.200 -0.113 0.000 3.370 32 E HA -0.206 3.938 4.350 -0.343 0.000 0.291 32 E C 0.056 176.642 176.600 -0.022 0.000 0.916 32 E CA 0.701 57.059 56.400 -0.070 0.000 0.981 32 E CB -1.495 28.181 29.700 -0.040 0.000 1.498 32 E HN 0.848 nan 8.360 nan 0.000 0.452 33 E N 0.437 120.627 120.200 -0.017 0.000 2.442 33 E HA 0.227 4.372 4.350 -0.343 0.000 0.262 33 E C -0.323 176.361 176.600 0.140 0.000 1.004 33 E CA 0.553 56.992 56.400 0.065 0.000 0.928 33 E CB 0.532 30.278 29.700 0.077 0.000 0.937 33 E HN 0.268 nan 8.360 nan 0.000 0.446 34 A N 3.992 126.901 122.820 0.148 0.000 2.292 34 A HA 0.544 4.658 4.320 -0.343 0.000 0.319 34 A C -0.596 177.107 177.584 0.199 0.000 1.206 34 A CA -0.547 51.559 52.037 0.113 0.000 0.835 34 A CB 0.984 19.974 19.000 -0.016 0.000 1.164 34 A HN 0.501 nan 8.150 nan 0.000 0.505 35 V N -1.129 118.882 119.914 0.163 0.000 3.078 35 V HA 0.941 4.855 4.120 -0.343 0.000 0.311 35 V C 0.022 176.173 176.094 0.096 0.000 1.138 35 V CA -0.610 61.816 62.300 0.209 0.000 1.007 35 V CB 1.336 33.247 31.823 0.148 0.000 1.045 35 V HN 1.661 nan 8.190 nan 0.000 0.432 36 A N 1.939 124.870 122.820 0.184 0.000 2.290 36 A HA 0.803 4.917 4.320 -0.343 0.000 0.310 36 A C -0.424 177.147 177.584 -0.021 0.000 1.202 36 A CA -0.576 51.523 52.037 0.104 0.000 0.837 36 A CB 1.013 20.134 19.000 0.202 0.000 1.139 36 A HN 1.359 nan 8.150 nan 0.000 0.509 37 V N 3.486 123.333 119.914 -0.113 0.000 2.357 37 V HA 0.298 4.212 4.120 -0.343 0.000 0.284 37 V C 0.272 176.310 176.094 -0.093 0.000 1.018 37 V CA -0.599 61.564 62.300 -0.229 0.000 0.841 37 V CB 1.343 32.949 31.823 -0.362 0.000 0.991 37 V HN 0.905 nan 8.190 nan 0.000 0.437 38 K N 5.817 126.186 120.400 -0.052 0.000 2.262 38 K HA 0.550 4.664 4.320 -0.343 0.000 0.282 38 K C -0.903 175.660 176.600 -0.061 0.000 1.066 38 K CA -0.394 55.880 56.287 -0.021 0.000 0.901 38 K CB 0.595 33.111 32.500 0.026 0.000 1.089 38 K HN 0.642 nan 8.250 nan 0.000 0.476 39 I N 6.248 126.761 120.570 -0.093 0.000 2.328 39 I HA 0.177 4.141 4.170 -0.343 0.000 0.287 39 I C -0.515 175.500 176.117 -0.170 0.000 1.012 39 I CA -1.109 60.069 61.300 -0.204 0.000 1.195 39 I CB 1.451 39.348 38.000 -0.172 0.000 1.350 39 I HN 0.313 nan 8.210 nan 0.000 0.464 40 V N 1.958 121.757 119.914 -0.192 0.000 2.487 40 V HA 0.472 4.386 4.120 -0.343 0.000 0.298 40 V C -0.472 175.544 176.094 -0.131 0.000 1.028 40 V CA -0.648 61.578 62.300 -0.123 0.000 0.860 40 V CB 2.043 33.820 31.823 -0.077 0.000 0.991 40 V HN 0.622 nan 8.190 nan 0.000 0.427 41 D N 6.166 126.509 120.400 -0.095 0.000 2.393 41 D HA 0.331 4.765 4.640 -0.343 0.000 0.232 41 D C 0.465 176.737 176.300 -0.048 0.000 1.192 41 D CA -0.122 53.834 54.000 -0.074 0.000 0.882 41 D CB 0.941 41.709 40.800 -0.054 0.000 1.038 41 D HN 0.648 nan 8.370 nan 0.000 0.499 51 N N 2.048 120.730 118.700 -0.030 0.000 2.244 51 N HA -0.076 4.458 4.740 -0.343 0.000 0.183 51 N C 1.829 177.315 175.510 -0.040 0.000 1.016 51 N CA 1.381 54.411 53.050 -0.033 0.000 0.866 51 N CB -0.369 38.100 38.487 -0.029 0.000 0.980 51 N HN 0.231 nan 8.380 nan 0.000 0.430 52 I N -0.451 120.096 120.570 -0.040 0.000 2.617 52 I HA -0.047 3.917 4.170 -0.343 0.000 0.256 52 I C 2.010 178.085 176.117 -0.069 0.000 1.167 52 I CA 1.487 62.759 61.300 -0.048 0.000 1.469 52 I CB -0.341 37.637 38.000 -0.037 0.000 1.098 52 I HN 0.175 nan 8.210 nan 0.000 0.436 53 K N 1.562 121.926 120.400 -0.060 0.000 2.097 53 K HA -0.209 3.905 4.320 -0.343 0.000 0.205 53 K C 2.147 178.690 176.600 -0.094 0.000 1.050 53 K CA 1.457 57.700 56.287 -0.074 0.000 0.938 53 K CB -0.233 32.242 32.500 -0.042 0.000 0.718 53 K HN 0.228 nan 8.250 nan 0.000 0.442 54 K N 0.414 120.768 120.400 -0.077 0.000 2.103 54 K HA -0.157 3.958 4.320 -0.343 0.000 0.204 54 K C 1.979 178.519 176.600 -0.100 0.000 1.052 54 K CA 1.546 57.786 56.287 -0.078 0.000 0.945 54 K CB -0.052 32.414 32.500 -0.056 0.000 0.722 54 K HN 0.246 nan 8.250 nan 0.000 0.443 55 E N 0.674 120.816 120.200 -0.097 0.000 2.077 55 E HA -0.192 3.952 4.350 -0.343 0.000 0.193 55 E C 1.911 178.372 176.600 -0.231 0.000 0.989 55 E CA 1.354 57.690 56.400 -0.106 0.000 0.800 55 E CB -0.042 29.619 29.700 -0.067 0.000 0.746 55 E HN 0.367 nan 8.360 nan 0.000 0.452 56 I N 0.449 120.852 120.570 -0.278 0.000 2.202 56 I HA -0.317 3.648 4.170 -0.343 0.000 0.242 56 I C 2.561 178.413 176.117 -0.441 0.000 1.091 56 I CA 0.643 61.659 61.300 -0.472 0.000 1.368 56 I CB -0.352 37.367 38.000 -0.468 0.000 1.058 56 I HN 0.350 nan 8.210 nan 0.000 0.410 57 C N 0.930 120.076 119.300 -0.257 0.000 2.413 57 C HA -0.167 4.087 4.460 -0.343 0.000 0.276 57 C C 2.757 177.636 174.990 -0.186 0.000 1.248 57 C CA 0.720 59.635 59.018 -0.172 0.000 1.742 57 C CB -0.846 26.830 27.740 -0.106 0.000 2.017 57 C HN 0.432 nan 8.230 nan 0.000 0.481 58 I N 0.893 121.342 120.570 -0.202 0.000 2.252 58 I HA -0.175 3.789 4.170 -0.343 0.000 0.245 58 I C 2.368 178.286 176.117 -0.331 0.000 1.102 58 I CA 1.260 62.437 61.300 -0.204 0.000 1.385 58 I CB -0.658 37.255 38.000 -0.146 0.000 1.064 58 I HN 0.461 nan 8.210 nan 0.000 0.414 59 N N 1.248 119.664 118.700 -0.474 0.000 2.205 59 N HA -0.182 4.353 4.740 -0.343 0.000 0.186 59 N C 1.608 176.865 175.510 -0.423 0.000 1.015 59 N CA 1.213 53.892 53.050 -0.617 0.000 0.862 59 N CB -0.069 37.793 38.487 -1.041 0.000 0.986 59 N HN 0.414 nan 8.380 nan 0.000 0.429 60 K N 0.280 120.470 120.400 -0.351 0.000 2.442 60 K HA 0.041 4.155 4.320 -0.343 0.000 0.198 60 K C 1.667 178.276 176.600 0.014 0.000 1.042 60 K CA 0.581 56.860 56.287 -0.014 0.000 0.958 60 K CB 0.051 32.571 32.500 0.032 0.000 0.766 60 K HN 0.237 nan 8.250 nan 0.000 0.474 61 M N 0.531 120.097 119.600 -0.057 0.000 2.541 61 M HA 0.069 4.343 4.480 -0.343 0.000 0.252 61 M C 0.134 176.460 176.300 0.043 0.000 1.125 61 M CA 0.484 55.777 55.300 -0.013 0.000 1.091 61 M CB 0.252 32.822 32.600 -0.050 0.000 1.420 61 M HN -0.020 nan 8.290 nan 0.000 0.486 62 L N 0.988 122.223 121.223 0.020 0.000 2.289 62 L HA 0.382 4.516 4.340 -0.343 0.000 0.285 62 L C -0.258 176.688 176.870 0.127 0.000 1.049 62 L CA -0.536 54.373 54.840 0.115 0.000 0.804 62 L CB 0.698 42.714 42.059 -0.073 0.000 1.195 62 L HN 0.054 nan 8.230 nan 0.000 0.428 63 N N 2.281 121.069 118.700 0.147 0.000 2.827 63 N HA 0.252 4.786 4.740 -0.343 0.000 0.240 63 N C -1.483 173.868 175.510 -0.265 0.000 1.352 63 N CA -0.340 52.702 53.050 -0.012 0.000 0.760 63 N CB 0.577 39.092 38.487 0.047 0.000 1.426 63 N HN 0.634 nan 8.380 nan 0.000 0.561 64 H N 1.459 120.274 119.070 -0.425 0.000 3.046 64 H HA 0.176 4.525 4.556 -0.344 0.000 0.363 64 H C 0.280 175.471 175.328 -0.228 0.000 1.203 64 H CA -0.363 55.363 56.048 -0.538 0.000 1.169 64 H CB 1.799 30.906 29.762 -1.092 0.000 1.851 64 H HN 0.496 nan 8.280 nan 0.000 0.546 65 E N 2.442 122.286 120.200 -0.594 0.000 2.338 65 E HA -0.129 4.016 4.350 -0.343 0.000 0.197 65 E C -0.256 176.310 176.600 -0.056 0.000 1.007 65 E CA 1.022 57.261 56.400 -0.269 0.000 0.849 65 E CB -0.046 29.479 29.700 -0.291 0.000 0.774 65 E HN 0.502 nan 8.360 nan 0.000 0.506 66 N N 0.208 119.004 118.700 0.160 0.000 2.275 66 N HA 0.169 4.704 4.740 -0.343 0.000 0.236 66 N C -1.249 174.394 175.510 0.221 0.000 1.154 66 N CA -0.168 53.016 53.050 0.224 0.000 0.866 66 N CB 1.555 40.206 38.487 0.274 0.000 1.093 66 N HN -0.115 nan 8.380 nan 0.000 0.515 67 V N 1.057 121.094 119.914 0.205 0.000 2.638 67 V HA 0.266 4.180 4.120 -0.343 0.000 0.306 67 V C 0.242 176.432 176.094 0.160 0.000 1.052 67 V CA -1.034 61.400 62.300 0.224 0.000 0.885 67 V CB 2.207 34.188 31.823 0.262 0.000 0.999 67 V HN -0.166 nan 8.190 nan 0.000 0.424 68 V N 4.388 124.420 119.914 0.196 0.000 2.539 68 V HA -0.017 3.897 4.120 -0.343 0.000 0.300 68 V C 0.665 176.805 176.094 0.076 0.000 1.019 68 V CA 0.256 62.636 62.300 0.133 0.000 1.160 68 V CB 0.233 32.159 31.823 0.172 0.000 0.901 68 V HN 0.801 nan 8.190 nan 0.000 0.481 69 K N 4.224 124.602 120.400 -0.036 0.000 2.326 69 K HA 0.270 4.384 4.320 -0.343 0.000 0.275 69 K C -0.624 175.826 176.600 -0.251 0.000 1.018 69 K CA -0.006 56.184 56.287 -0.163 0.000 0.962 69 K CB 0.349 32.678 32.500 -0.285 0.000 0.953 69 K HN 0.476 nan 8.250 nan 0.000 0.475 70 F N 4.275 124.040 119.950 -0.309 0.000 2.411 70 F HA 0.247 4.589 4.527 -0.309 0.000 0.352 70 F C -0.325 175.354 175.800 -0.202 0.000 1.123 70 F CA -0.524 57.339 58.000 -0.229 0.000 1.044 70 F CB 0.556 39.505 39.000 -0.086 0.000 1.135 70 F HN 0.598 nan 8.300 nan 0.000 0.461 71 Y N 3.682 123.697 120.300 -0.474 0.000 2.436 71 Y HA 0.527 4.863 4.550 -0.357 0.000 0.288 71 Y C 1.405 176.902 175.900 -0.673 0.000 1.112 71 Y CA 0.106 57.963 58.100 -0.405 0.000 1.220 71 Y CB -0.221 38.111 38.460 -0.212 0.000 1.073 71 Y HN 0.694 nan 8.280 nan 0.000 0.552 72 G N -1.018 107.154 108.800 -1.045 0.000 2.356 72 G HA2 0.356 4.111 3.960 -0.343 0.000 0.300 72 G HA3 0.356 4.111 3.960 -0.343 0.000 0.300 72 G C -1.970 172.821 174.900 -0.182 0.000 1.331 72 G CA -0.730 43.957 45.100 -0.689 0.000 0.905 72 G HN 0.414 nan 8.290 nan 0.000 0.587 73 H N -1.677 117.413 119.070 0.035 0.000 2.930 73 H HA 0.845 5.228 4.556 -0.288 0.000 0.371 73 H C -0.500 174.959 175.328 0.218 0.000 1.169 73 H CA -1.124 55.102 56.048 0.296 0.000 1.157 73 H CB 1.672 31.676 29.762 0.404 0.000 1.789 73 H HN 0.520 nan 8.280 nan 0.000 0.547 74 R N 1.914 122.611 120.500 0.328 0.000 2.294 74 R HA 0.316 4.451 4.340 -0.343 0.000 0.319 74 R C 0.563 177.050 176.300 0.312 0.000 0.984 74 R CA -1.008 55.212 56.100 0.201 0.000 0.861 74 R CB 1.317 31.745 30.300 0.213 0.000 1.104 74 R HN 0.631 nan 8.270 nan 0.000 0.451 75 R N 1.806 122.414 120.500 0.179 0.000 2.055 75 R HA -0.051 4.083 4.340 -0.343 0.000 0.228 75 R C 0.427 176.861 176.300 0.223 0.000 1.143 75 R CA 0.781 57.006 56.100 0.208 0.000 0.945 75 R CB -0.663 29.715 30.300 0.130 0.000 0.841 75 R HN 0.773 nan 8.270 nan 0.000 0.429 80 Q N 4.634 124.302 119.800 -0.220 0.000 2.243 80 Q HA 0.510 4.644 4.340 -0.343 0.000 0.252 80 Q C -1.433 174.397 176.000 -0.283 0.000 0.909 80 Q CA -0.349 55.393 55.803 -0.102 0.000 0.922 80 Q CB 2.182 30.920 28.738 -0.001 0.000 1.215 80 Q HN 0.400 nan 8.270 nan 0.000 0.427 81 Y N 2.093 122.476 120.300 0.139 0.000 2.328 81 Y HA 0.391 4.745 4.550 -0.327 0.000 0.333 81 Y C -0.117 175.902 175.900 0.198 0.000 0.958 81 Y CA -0.532 57.622 58.100 0.089 0.000 1.167 81 Y CB 1.175 39.684 38.460 0.082 0.000 1.151 81 Y HN 0.303 nan 8.280 nan 0.000 0.470 82 L N 4.751 126.103 121.223 0.215 0.000 2.280 82 L HA 0.451 4.585 4.340 -0.343 0.000 0.287 82 L C -1.091 175.875 176.870 0.160 0.000 1.023 82 L CA -0.633 54.404 54.840 0.330 0.000 0.819 82 L CB 0.793 43.022 42.059 0.282 0.000 1.212 82 L HN 0.492 nan 8.230 nan 0.000 0.420 83 F N 4.563 124.562 119.950 0.081 0.000 2.390 83 F HA 0.488 4.966 4.527 -0.082 0.000 0.361 83 F C 0.189 176.044 175.800 0.092 0.000 1.124 83 F CA -0.130 57.878 58.000 0.013 0.000 1.149 83 F CB 0.670 39.596 39.000 -0.123 0.000 1.160 83 F HN 0.237 nan 8.300 nan 0.000 0.501 84 L N 1.790 123.163 121.223 0.250 0.000 2.323 84 L HA 0.420 4.554 4.340 -0.343 0.000 0.265 84 L C 0.059 177.044 176.870 0.193 0.000 1.012 84 L CA -1.233 53.687 54.840 0.133 0.000 0.820 84 L CB 2.000 44.155 42.059 0.161 0.000 1.334 84 L HN 0.430 nan 8.230 nan 0.000 0.427 85 E N 1.092 121.295 120.200 0.005 0.000 2.480 85 E HA -0.088 4.056 4.350 -0.343 0.000 0.258 85 E C -1.421 175.333 176.600 0.257 0.000 0.984 85 E CA -0.125 56.383 56.400 0.180 0.000 0.930 85 E CB 0.521 30.248 29.700 0.046 0.000 0.936 85 E HN 0.364 nan 8.360 nan 0.000 0.466 86 Y N 4.982 125.397 120.300 0.191 0.000 2.359 86 Y HA 0.237 4.581 4.550 -0.343 0.000 0.334 86 Y C -0.906 175.057 175.900 0.105 0.000 1.058 86 Y CA -1.173 57.005 58.100 0.131 0.000 1.244 86 Y CB 0.628 39.168 38.460 0.133 0.000 1.187 86 Y HN 0.475 nan 8.280 nan 0.000 0.510 87 C N 6.176 125.185 119.300 -0.485 0.000 2.294 87 C HA 0.210 4.464 4.460 -0.343 0.000 0.319 87 C C 1.379 175.942 174.990 -0.712 0.000 1.164 87 C CA -0.078 58.666 59.018 -0.457 0.000 1.497 87 C CB -0.702 26.934 27.740 -0.173 0.000 2.061 87 C HN 0.981 nan 8.230 nan 0.000 0.438 88 S N 1.478 116.722 115.700 -0.760 0.000 2.489 88 S HA -0.036 4.228 4.470 -0.343 0.000 0.228 88 S C 1.682 176.179 174.600 -0.172 0.000 0.995 88 S CA 1.103 58.988 58.200 -0.525 0.000 0.934 88 S CB -0.131 62.952 63.200 -0.197 0.000 0.771 88 S HN 0.890 nan 8.310 nan 0.000 0.522 89 G N 0.826 109.542 108.800 -0.139 0.000 2.744 89 G HA2 0.447 4.202 3.960 -0.343 0.000 0.211 89 G HA3 0.447 4.202 3.960 -0.343 0.000 0.211 89 G C 0.945 175.819 174.900 -0.044 0.000 1.143 89 G CA 0.123 45.192 45.100 -0.052 0.000 0.788 89 G HN 1.150 nan 8.290 nan 0.000 0.534 90 G N -0.063 108.695 108.800 -0.071 0.000 2.584 90 G HA2 -0.204 3.551 3.960 -0.343 0.000 0.229 90 G HA3 -0.204 3.551 3.960 -0.343 0.000 0.229 90 G C -0.374 174.500 174.900 -0.044 0.000 1.320 90 G CA -0.261 44.816 45.100 -0.038 0.000 0.891 90 G HN 0.483 nan 8.290 nan 0.000 0.573 91 E N -0.138 120.049 120.200 -0.022 0.000 2.301 91 E HA 0.414 4.559 4.350 -0.343 0.000 0.275 91 E C 1.370 177.948 176.600 -0.037 0.000 1.030 91 E CA -0.521 55.864 56.400 -0.024 0.000 0.852 91 E CB 1.724 31.428 29.700 0.008 0.000 1.060 91 E HN 0.544 nan 8.360 nan 0.000 0.401 92 L N 3.694 124.850 121.223 -0.111 0.000 2.127 92 L HA -0.192 3.942 4.340 -0.343 0.000 0.211 92 L C 1.734 178.555 176.870 -0.082 0.000 1.089 92 L CA 1.616 56.325 54.840 -0.218 0.000 0.757 92 L CB -0.531 41.335 42.059 -0.320 0.000 0.899 92 L HN 0.704 nan 8.230 nan 0.000 0.434 93 F N 0.653 120.521 119.950 -0.136 0.000 2.115 93 F HA -0.302 4.019 4.527 -0.342 0.000 0.300 93 F C 2.000 177.759 175.800 -0.068 0.000 1.092 93 F CA 2.222 60.169 58.000 -0.088 0.000 1.245 93 F CB -0.337 38.620 39.000 -0.070 0.000 0.995 93 F HN 0.234 nan 8.300 nan 0.000 0.481 94 D N -0.413 120.103 120.400 0.193 0.000 2.347 94 D HA -0.049 4.385 4.640 -0.343 0.000 0.215 94 D C 1.989 178.289 176.300 -0.001 0.000 0.976 94 D CA 0.479 54.551 54.000 0.120 0.000 0.884 94 D CB -0.166 40.706 40.800 0.121 0.000 0.915 94 D HN 0.255 nan 8.370 nan 0.000 0.526 95 R N 0.115 120.590 120.500 -0.042 0.000 2.297 95 R HA 0.191 4.326 4.340 -0.343 0.000 0.197 95 R C 0.561 176.829 176.300 -0.054 0.000 0.943 95 R CA -0.065 56.017 56.100 -0.030 0.000 1.038 95 R CB 0.124 30.411 30.300 -0.021 0.000 0.957 95 R HN 0.244 nan 8.270 nan 0.000 0.484 96 I N 1.940 122.430 120.570 -0.132 0.000 2.312 96 I HA 0.106 4.071 4.170 -0.343 0.000 0.291 96 I C 0.529 176.549 176.117 -0.162 0.000 1.031 96 I CA -0.429 60.773 61.300 -0.162 0.000 1.293 96 I CB 1.027 38.871 38.000 -0.261 0.000 1.403 96 I HN -0.069 nan 8.210 nan 0.000 0.484 97 E N 8.921 129.055 120.200 -0.111 0.000 2.259 97 E HA 0.273 4.418 4.350 -0.343 0.000 0.281 97 E C -2.328 174.201 176.600 -0.117 0.000 1.037 97 E CA -1.924 54.419 56.400 -0.096 0.000 0.854 97 E CB 0.945 30.608 29.700 -0.062 0.000 1.051 97 E HN 0.245 nan 8.360 nan 0.000 0.409 98 P HA -0.042 nan 4.420 nan 0.000 0.261 98 P C -0.423 176.814 177.300 -0.105 0.000 1.183 98 P CA 0.797 63.827 63.100 -0.117 0.000 0.761 98 P CB 0.384 32.031 31.700 -0.088 0.000 0.785 99 D N 1.917 122.241 120.400 -0.126 0.000 2.946 99 D HA -0.203 4.232 4.640 -0.343 0.000 0.202 99 D C 0.415 176.647 176.300 -0.113 0.000 1.068 99 D CA 1.474 55.401 54.000 -0.121 0.000 1.011 99 D CB -1.344 39.400 40.800 -0.093 0.000 1.105 99 D HN 0.373 nan 8.370 nan 0.000 0.425 100 I N -2.157 118.348 120.570 -0.108 0.000 3.673 100 I HA 0.420 4.385 4.170 -0.343 0.000 0.281 100 I C 2.011 178.069 176.117 -0.098 0.000 1.182 100 I CA 0.481 61.727 61.300 -0.090 0.000 1.391 100 I CB 0.186 38.146 38.000 -0.066 0.000 1.383 100 I HN 0.303 nan 8.210 nan 0.000 0.456 101 G N 2.715 111.451 108.800 -0.105 0.000 2.754 101 G HA2 -0.225 3.530 3.960 -0.343 0.000 0.241 101 G HA3 -0.225 3.530 3.960 -0.343 0.000 0.241 101 G C -0.146 174.721 174.900 -0.055 0.000 1.281 101 G CA 0.189 45.230 45.100 -0.099 0.000 0.971 101 G HN 0.384 nan 8.290 nan 0.000 0.569 102 M N -1.673 117.912 119.600 -0.026 0.000 2.773 102 M HA 0.694 4.968 4.480 -0.343 0.000 0.270 102 M C -3.234 173.075 176.300 0.014 0.000 1.238 102 M CA -1.733 53.574 55.300 0.012 0.000 0.832 102 M CB 1.413 34.054 32.600 0.068 0.000 1.672 102 M HN 0.358 nan 8.290 nan 0.000 0.480 103 P HA 0.119 nan 4.420 nan 0.000 0.268 103 P C -0.104 177.215 177.300 0.031 0.000 1.204 103 P CA 0.144 63.252 63.100 0.014 0.000 0.768 103 P CB 0.605 32.307 31.700 0.003 0.000 0.842 104 E N 3.972 124.202 120.200 0.049 0.000 2.118 104 E HA -0.192 3.952 4.350 -0.343 0.000 0.195 104 E C -0.821 175.846 176.600 0.112 0.000 0.992 104 E CA 1.541 58.011 56.400 0.118 0.000 0.804 104 E CB -0.983 28.812 29.700 0.158 0.000 0.741 104 E HN 0.422 nan 8.360 nan 0.000 0.458 105 P HA -0.108 nan 4.420 nan 0.000 0.217 105 P C 0.529 177.754 177.300 -0.126 0.000 1.150 105 P CA 1.275 64.340 63.100 -0.058 0.000 0.832 105 P CB 0.036 31.700 31.700 -0.060 0.000 0.787 106 D N -0.558 119.771 120.400 -0.117 0.000 2.117 106 D HA -0.100 4.334 4.640 -0.343 0.000 0.198 106 D C 2.042 178.207 176.300 -0.225 0.000 0.982 106 D CA 1.522 55.369 54.000 -0.256 0.000 0.828 106 D CB -0.872 39.847 40.800 -0.134 0.000 0.967 106 D HN 0.039 nan 8.370 nan 0.000 0.464 107 A N 0.651 123.496 122.820 0.042 0.000 1.902 107 A HA -0.225 3.889 4.320 -0.343 0.000 0.217 107 A C 2.118 179.819 177.584 0.195 0.000 1.181 107 A CA 1.616 53.778 52.037 0.209 0.000 0.623 107 A CB -0.639 18.474 19.000 0.188 0.000 0.818 107 A HN 0.225 nan 8.150 nan 0.000 0.443 108 Q N -0.563 119.269 119.800 0.054 0.000 2.119 108 Q HA -0.200 3.935 4.340 -0.343 0.000 0.201 108 Q C 2.353 178.030 176.000 -0.538 0.000 0.972 108 Q CA 1.593 57.208 55.803 -0.313 0.000 0.847 108 Q CB -0.141 28.176 28.738 -0.702 0.000 0.903 108 Q HN 0.704 nan 8.270 nan 0.000 0.433 109 R N -0.644 119.637 120.500 -0.364 0.000 2.073 109 R HA -0.144 3.990 4.340 -0.343 0.000 0.234 109 R C 1.988 178.222 176.300 -0.110 0.000 1.134 109 R CA 1.538 57.473 56.100 -0.276 0.000 0.952 109 R CB -0.249 29.847 30.300 -0.340 0.000 0.850 109 R HN 0.205 nan 8.270 nan 0.000 0.433 110 F N -0.056 119.904 119.950 0.016 0.000 2.134 110 F HA -0.128 4.193 4.527 -0.343 0.000 0.299 110 F C 2.067 177.932 175.800 0.109 0.000 1.097 110 F CA 0.891 58.927 58.000 0.061 0.000 1.264 110 F CB -0.895 38.147 39.000 0.069 0.000 1.001 110 F HN 0.030 nan 8.300 nan 0.000 0.479 111 F N 0.262 120.313 119.950 0.167 0.000 2.186 111 F HA -0.176 4.146 4.527 -0.342 0.000 0.299 111 F C 2.594 178.515 175.800 0.201 0.000 1.090 111 F CA 1.704 59.805 58.000 0.168 0.000 1.307 111 F CB -0.774 38.354 39.000 0.213 0.000 1.019 111 F HN 0.069 nan 8.300 nan 0.000 0.489 112 H N -0.826 118.308 119.070 0.108 0.000 2.319 112 H HA -0.191 4.159 4.556 -0.343 0.000 0.299 112 H C 2.158 177.501 175.328 0.025 0.000 1.092 112 H CA 1.570 57.608 56.048 -0.017 0.000 1.302 112 H CB -0.128 29.547 29.762 -0.145 0.000 1.373 112 H HN 0.394 nan 8.280 nan 0.000 0.497 113 Q N 0.052 119.962 119.800 0.182 0.000 2.172 113 Q HA -0.099 4.035 4.340 -0.343 0.000 0.200 113 Q C 2.279 178.333 176.000 0.090 0.000 0.964 113 Q CA 0.626 56.515 55.803 0.143 0.000 0.855 113 Q CB 0.030 28.866 28.738 0.163 0.000 0.918 113 Q HN 0.302 nan 8.270 nan 0.000 0.444 114 L N 0.454 121.699 121.223 0.037 0.000 1.994 114 L HA -0.190 3.944 4.340 -0.343 0.000 0.208 114 L C 2.114 178.911 176.870 -0.122 0.000 1.071 114 L CA 1.756 56.561 54.840 -0.059 0.000 0.745 114 L CB -0.431 41.562 42.059 -0.109 0.000 0.892 114 L HN 0.203 nan 8.230 nan 0.000 0.431 115 M N -0.466 119.021 119.600 -0.188 0.000 2.108 115 M HA -0.184 4.090 4.480 -0.343 0.000 0.261 115 M C 2.422 178.699 176.300 -0.038 0.000 1.066 115 M CA 1.877 57.092 55.300 -0.143 0.000 1.107 115 M CB -1.743 30.823 32.600 -0.056 0.000 1.356 115 M HN 0.478 nan 8.290 nan 0.000 0.406 116 A N 0.086 122.930 122.820 0.040 0.000 1.908 116 A HA -0.051 4.064 4.320 -0.343 0.000 0.218 116 A C 2.443 180.000 177.584 -0.045 0.000 1.181 116 A CA 2.098 54.181 52.037 0.077 0.000 0.627 116 A CB -1.430 17.682 19.000 0.187 0.000 0.818 116 A HN 0.525 nan 8.150 nan 0.000 0.445 117 G N -0.918 107.866 108.800 -0.028 0.000 2.408 117 G HA2 -0.032 3.722 3.960 -0.343 0.000 0.217 117 G HA3 -0.032 3.722 3.960 -0.343 0.000 0.217 117 G C 1.470 176.322 174.900 -0.080 0.000 1.150 117 G CA 1.149 46.199 45.100 -0.084 0.000 0.776 117 G HN 0.320 nan 8.290 nan 0.000 0.542 118 V N 0.498 120.335 119.914 -0.129 0.000 2.379 118 V HA -0.126 3.788 4.120 -0.343 0.000 0.245 118 V C 2.989 178.890 176.094 -0.322 0.000 1.044 118 V CA 1.156 63.296 62.300 -0.267 0.000 1.036 118 V CB -0.176 31.458 31.823 -0.316 0.000 0.664 118 V HN 0.226 nan 8.190 nan 0.000 0.453 119 V N -0.475 119.344 119.914 -0.158 0.000 2.332 119 V HA -0.329 3.586 4.120 -0.343 0.000 0.248 119 V C 2.238 178.323 176.094 -0.015 0.000 1.055 119 V CA 2.679 64.950 62.300 -0.048 0.000 1.038 119 V CB -0.784 31.043 31.823 0.008 0.000 0.651 119 V HN 0.702 nan 8.190 nan 0.000 0.450 120 Y N 0.447 120.630 120.300 -0.194 0.000 2.145 120 Y HA -0.205 4.138 4.550 -0.344 0.000 0.286 120 Y C 2.187 178.059 175.900 -0.046 0.000 1.145 120 Y CA 1.698 59.681 58.100 -0.194 0.000 1.148 120 Y CB -0.333 37.781 38.460 -0.577 0.000 0.981 120 Y HN 0.154 nan 8.280 nan 0.000 0.507 121 L N -0.701 120.423 121.223 -0.166 0.000 2.017 121 L HA -0.277 3.858 4.340 -0.343 0.000 0.208 121 L C 2.478 179.414 176.870 0.110 0.000 1.073 121 L CA 1.930 56.722 54.840 -0.080 0.000 0.745 121 L CB -0.926 41.233 42.059 0.166 0.000 0.894 121 L HN 0.358 nan 8.230 nan 0.000 0.432 122 H N -0.822 118.314 119.070 0.110 0.000 2.421 122 H HA -0.112 4.238 4.556 -0.343 0.000 0.298 122 H C 2.279 177.695 175.328 0.147 0.000 1.087 122 H CA 0.486 56.714 56.048 0.299 0.000 1.330 122 H CB -0.048 29.846 29.762 0.219 0.000 1.388 122 H HN 0.425 nan 8.280 nan 0.000 0.526 123 G N 1.386 110.247 108.800 0.103 0.000 2.422 123 G HA2 -0.184 3.571 3.960 -0.343 0.000 0.218 123 G HA3 -0.184 3.571 3.960 -0.343 0.000 0.218 123 G C 1.515 176.346 174.900 -0.114 0.000 1.140 123 G CA 0.916 46.010 45.100 -0.009 0.000 0.775 123 G HN 0.547 nan 8.290 nan 0.000 0.545 124 I N -2.926 117.512 120.570 -0.219 0.000 3.861 124 I HA 0.514 4.478 4.170 -0.343 0.000 0.329 124 I C 1.321 177.316 176.117 -0.202 0.000 1.321 124 I CA 0.254 61.419 61.300 -0.226 0.000 1.126 124 I CB 0.051 37.867 38.000 -0.308 0.000 1.018 124 I HN 0.153 nan 8.210 nan 0.000 0.407 125 G N 2.030 110.687 108.800 -0.238 0.000 2.137 125 G HA2 -0.172 3.582 3.960 -0.343 0.000 0.237 125 G HA3 -0.172 3.582 3.960 -0.343 0.000 0.237 125 G C -0.121 174.555 174.900 -0.373 0.000 1.002 125 G CA -0.097 44.635 45.100 -0.614 0.000 0.702 125 G HN 0.346 nan 8.290 nan 0.000 0.515 126 I N 0.900 121.532 120.570 0.102 0.000 2.412 126 I HA 0.581 4.545 4.170 -0.343 0.000 0.296 126 I C 0.475 176.949 176.117 0.595 0.000 0.987 126 I CA -0.425 61.051 61.300 0.293 0.000 1.180 126 I CB 1.524 39.625 38.000 0.168 0.000 1.340 126 I HN 0.100 nan 8.210 nan 0.000 0.455 127 T N 4.473 119.349 114.554 0.537 0.000 2.823 127 T HA 0.248 4.392 4.350 -0.343 0.000 0.279 127 T C 0.997 175.887 174.700 0.317 0.000 0.998 127 T CA -0.277 62.066 62.100 0.405 0.000 0.994 127 T CB 0.751 69.736 68.868 0.196 0.000 0.960 127 T HN 0.607 nan 8.240 nan 0.000 0.448 128 H N 4.702 123.892 119.070 0.199 0.000 2.363 128 H HA 0.101 4.451 4.556 -0.343 0.000 0.301 128 H C 1.186 176.528 175.328 0.024 0.000 1.074 128 H CA 1.827 57.915 56.048 0.065 0.000 1.354 128 H CB 0.201 29.921 29.762 -0.069 0.000 1.397 128 H HN 0.825 nan 8.280 nan 0.000 0.516 129 R N -0.520 120.107 120.500 0.212 0.000 3.840 129 R HA -0.167 3.968 4.340 -0.343 0.000 0.464 129 R C -0.579 175.805 176.300 0.140 0.000 0.986 129 R CA 1.148 57.330 56.100 0.136 0.000 1.305 129 R CB -1.709 28.633 30.300 0.069 0.000 1.950 129 R HN 0.352 nan 8.270 nan 0.000 0.526 130 D N 0.377 120.955 120.400 0.297 0.000 3.216 130 D HA 0.282 4.716 4.640 -0.343 0.000 0.348 130 D C -0.416 175.955 176.300 0.119 0.000 1.407 130 D CA -0.255 53.853 54.000 0.179 0.000 0.744 130 D CB 0.247 41.092 40.800 0.075 0.000 1.264 130 D HN 0.151 nan 8.370 nan 0.000 0.543 131 I N 2.174 122.745 120.570 0.002 0.000 2.533 131 I HA 0.161 4.125 4.170 -0.343 0.000 0.284 131 I C 0.516 176.453 176.117 -0.301 0.000 1.109 131 I CA 0.524 61.682 61.300 -0.236 0.000 1.412 131 I CB 0.299 38.200 38.000 -0.165 0.000 1.396 131 I HN 0.094 nan 8.210 nan 0.000 0.543 132 K N 5.162 125.320 120.400 -0.403 0.000 2.642 132 K HA 0.389 4.503 4.320 -0.343 0.000 0.290 132 K C -2.922 173.483 176.600 -0.325 0.000 1.006 132 K CA -1.358 54.531 56.287 -0.664 0.000 0.869 132 K CB 1.120 32.929 32.500 -1.151 0.000 1.499 132 K HN -0.078 nan 8.250 nan 0.000 0.403 133 P HA -0.118 nan 4.420 nan 0.000 0.220 133 P C 0.250 177.560 177.300 0.018 0.000 1.148 133 P CA 1.211 64.296 63.100 -0.024 0.000 0.803 133 P CB 0.152 31.902 31.700 0.083 0.000 0.782 134 E N -0.889 119.307 120.200 -0.008 0.000 2.204 134 E HA -0.110 4.034 4.350 -0.343 0.000 0.195 134 E C 1.190 177.725 176.600 -0.108 0.000 0.990 134 E CA 0.851 57.190 56.400 -0.101 0.000 0.821 134 E CB -0.599 28.981 29.700 -0.201 0.000 0.750 134 E HN 0.221 nan 8.360 nan 0.000 0.477 135 N N -0.181 118.440 118.700 -0.131 0.000 2.230 135 N HA 0.132 4.667 4.740 -0.343 0.000 0.202 135 N C -0.769 174.649 175.510 -0.153 0.000 1.119 135 N CA 0.155 53.127 53.050 -0.131 0.000 0.851 135 N CB 0.625 39.028 38.487 -0.140 0.000 0.990 135 N HN 0.100 nan 8.380 nan 0.000 0.497 136 L N 1.520 122.660 121.223 -0.138 0.000 2.316 136 L HA 0.471 4.605 4.340 -0.343 0.000 0.280 136 L C -0.289 176.514 176.870 -0.112 0.000 1.006 136 L CA -0.381 54.380 54.840 -0.132 0.000 0.836 136 L CB 1.422 43.390 42.059 -0.151 0.000 1.221 136 L HN -0.243 nan 8.230 nan 0.000 0.418 137 L N 3.910 125.085 121.223 -0.079 0.000 2.358 137 L HA 0.643 4.778 4.340 -0.343 0.000 0.268 137 L C -0.474 176.356 176.870 -0.067 0.000 1.032 137 L CA -0.836 53.962 54.840 -0.070 0.000 0.805 137 L CB 1.850 43.882 42.059 -0.045 0.000 1.253 137 L HN 0.437 nan 8.230 nan 0.000 0.452 138 L N 0.769 121.951 121.223 -0.069 0.000 2.386 138 L HA 0.383 4.517 4.340 -0.343 0.000 0.271 138 L C -0.632 176.208 176.870 -0.050 0.000 0.993 138 L CA -0.913 53.907 54.840 -0.034 0.000 0.819 138 L CB 1.934 43.979 42.059 -0.024 0.000 1.294 138 L HN 0.626 nan 8.230 nan 0.000 0.414 139 D N 1.525 121.913 120.400 -0.021 0.000 2.469 139 D HA 0.005 4.439 4.640 -0.343 0.000 0.278 139 D C 0.944 177.229 176.300 -0.025 0.000 1.231 139 D CA -0.375 53.597 54.000 -0.046 0.000 1.075 139 D CB 0.438 41.233 40.800 -0.009 0.000 1.121 139 D HN 0.588 nan 8.370 nan 0.000 0.571 140 E N -0.021 120.169 120.200 -0.017 0.000 2.265 140 E HA -0.217 3.927 4.350 -0.343 0.000 0.196 140 E C 1.173 177.787 176.600 0.024 0.000 0.996 140 E CA 0.904 57.309 56.400 0.007 0.000 0.832 140 E CB -0.365 29.351 29.700 0.026 0.000 0.756 140 E HN 0.500 nan 8.360 nan 0.000 0.491 141 R N 0.600 121.117 120.500 0.029 0.000 2.427 141 R HA 0.064 4.198 4.340 -0.343 0.000 0.262 141 R C -0.413 175.920 176.300 0.055 0.000 0.943 141 R CA 0.228 56.349 56.100 0.034 0.000 1.081 141 R CB 0.255 30.570 30.300 0.026 0.000 1.166 141 R HN -0.059 nan 8.270 nan 0.000 0.534 142 D N 0.594 121.040 120.400 0.077 0.000 2.945 142 D HA -0.170 4.264 4.640 -0.343 0.000 0.225 142 D C -0.931 175.494 176.300 0.209 0.000 1.158 142 D CA 1.011 55.107 54.000 0.159 0.000 0.805 142 D CB -1.561 39.354 40.800 0.192 0.000 1.098 142 D HN 0.379 nan 8.370 nan 0.000 0.426 143 N N 0.190 118.963 118.700 0.122 0.000 2.520 143 N HA 0.333 4.867 4.740 -0.343 0.000 0.273 143 N C 0.287 175.872 175.510 0.124 0.000 1.155 143 N CA -0.359 52.764 53.050 0.121 0.000 0.967 143 N CB 1.110 39.635 38.487 0.064 0.000 1.092 143 N HN 0.229 nan 8.380 nan 0.000 0.457 144 L N 2.181 123.497 121.223 0.155 0.000 2.326 144 L HA 0.370 4.504 4.340 -0.343 0.000 0.278 144 L C -0.725 176.185 176.870 0.068 0.000 1.092 144 L CA -0.361 54.538 54.840 0.099 0.000 0.810 144 L CB 0.360 42.500 42.059 0.136 0.000 1.153 144 L HN 0.415 nan 8.230 nan 0.000 0.439 145 K N 6.893 127.312 120.400 0.033 0.000 2.471 145 K HA 0.426 4.540 4.320 -0.343 0.000 0.252 145 K C -0.938 175.680 176.600 0.029 0.000 0.938 145 K CA -0.560 55.759 56.287 0.054 0.000 0.796 145 K CB 2.256 34.788 32.500 0.053 0.000 1.161 145 K HN 0.592 nan 8.250 nan 0.000 0.425 146 I N 1.570 122.172 120.570 0.053 0.000 2.556 146 I HA 0.005 3.970 4.170 -0.343 0.000 0.284 146 I C 0.740 176.881 176.117 0.041 0.000 1.114 146 I CA 0.370 61.656 61.300 -0.025 0.000 1.418 146 I CB 0.877 38.866 38.000 -0.018 0.000 1.394 146 I HN 0.473 nan 8.210 nan 0.000 0.552 147 S N 4.674 120.329 115.700 -0.076 0.000 2.568 147 S HA 0.406 4.670 4.470 -0.343 0.000 0.293 147 S C -0.894 173.671 174.600 -0.058 0.000 1.089 147 S CA -0.426 57.778 58.200 0.007 0.000 0.945 147 S CB 1.123 64.330 63.200 0.011 0.000 1.077 147 S HN 0.776 nan 8.310 nan 0.000 0.485 148 D N 1.563 121.960 120.400 -0.004 0.000 4.520 148 D HA -0.164 4.271 4.640 -0.343 0.000 0.245 148 D C -0.978 175.139 176.300 -0.306 0.000 1.068 148 D CA 0.425 54.397 54.000 -0.047 0.000 1.211 148 D CB -1.246 39.528 40.800 -0.042 0.000 0.818 148 D HN 0.471 nan 8.370 nan 0.000 0.392 149 F N 1.165 121.065 119.950 -0.083 0.000 2.819 149 F HA 0.377 4.699 4.527 -0.342 0.000 0.294 149 F C 2.157 177.856 175.800 -0.169 0.000 1.166 149 F CA 0.159 58.052 58.000 -0.178 0.000 1.374 149 F CB 0.759 39.700 39.000 -0.099 0.000 0.956 149 F HN 0.385 nan 8.300 nan 0.000 0.509 150 G N -0.193 108.568 108.800 -0.066 0.000 2.509 150 G HA2 -0.103 3.651 3.960 -0.343 0.000 0.218 150 G HA3 -0.103 3.651 3.960 -0.343 0.000 0.218 150 G C 1.353 176.209 174.900 -0.074 0.000 1.124 150 G CA 0.539 45.607 45.100 -0.054 0.000 0.776 150 G HN 0.421 nan 8.290 nan 0.000 0.547 151 L N 0.118 121.259 121.223 -0.135 0.000 2.766 151 L HA 0.401 4.536 4.340 -0.343 0.000 0.242 151 L C 1.510 178.330 176.870 -0.082 0.000 1.136 151 L CA -0.458 54.320 54.840 -0.103 0.000 0.933 151 L CB 0.319 42.311 42.059 -0.111 0.000 1.241 151 L HN 0.173 nan 8.230 nan 0.000 0.522 152 A N 0.079 122.850 122.820 -0.083 0.000 2.425 152 A HA 0.475 4.589 4.320 -0.343 0.000 0.242 152 A C 0.177 177.800 177.584 0.066 0.000 1.077 152 A CA 0.519 52.575 52.037 0.031 0.000 0.781 152 A CB 0.650 19.784 19.000 0.224 0.000 1.020 152 A HN 0.112 nan 8.150 nan 0.000 0.494 153 T N -0.231 114.389 114.554 0.111 0.000 2.821 153 T HA 0.439 4.584 4.350 -0.343 0.000 0.306 153 T C -1.121 173.659 174.700 0.132 0.000 1.313 153 T CA -0.412 61.739 62.100 0.086 0.000 1.012 153 T CB 1.064 69.970 68.868 0.062 0.000 1.298 153 T HN 0.675 nan 8.240 nan 0.000 0.502 154 V N 4.568 124.523 119.914 0.068 0.000 2.488 154 V HA 0.307 4.222 4.120 -0.343 0.000 0.277 154 V C 0.720 176.868 176.094 0.091 0.000 1.046 154 V CA 0.209 62.536 62.300 0.045 0.000 0.986 154 V CB 0.341 32.151 31.823 -0.022 0.000 0.989 154 V HN 0.841 nan 8.190 nan 0.000 0.475 155 F N 3.224 123.194 119.950 0.032 0.000 2.706 155 F HA 0.529 4.850 4.527 -0.343 0.000 0.308 155 F C 0.636 176.452 175.800 0.028 0.000 1.095 155 F CA -0.417 57.591 58.000 0.015 0.000 1.244 155 F CB 0.297 39.301 39.000 0.006 0.000 1.063 155 F HN 0.321 nan 8.300 nan 0.000 0.582 156 R N 0.671 120.755 120.500 -0.693 0.000 2.574 156 R HA 0.418 4.552 4.340 -0.343 0.000 0.288 156 R C -2.485 173.716 176.300 -0.166 0.000 1.004 156 R CA -0.644 55.200 56.100 -0.427 0.000 0.895 156 R CB 1.974 31.894 30.300 -0.634 0.000 1.191 156 R HN 0.251 nan 8.270 nan 0.000 0.444 157 Y N 3.052 123.240 120.300 -0.187 0.000 2.479 157 Y HA 0.194 4.537 4.550 -0.344 0.000 0.338 157 Y C -0.293 175.553 175.900 -0.091 0.000 1.055 157 Y CA -0.515 57.506 58.100 -0.132 0.000 1.023 157 Y CB 1.765 40.163 38.460 -0.103 0.000 1.287 157 Y HN 0.943 nan 8.280 nan 0.000 0.447 158 N N 3.987 122.425 118.700 -0.438 0.000 2.710 158 N HA -0.347 4.188 4.740 -0.343 0.000 0.249 158 N C -0.107 175.333 175.510 -0.117 0.000 1.059 158 N CA 0.978 53.881 53.050 -0.244 0.000 0.720 158 N CB -0.750 37.676 38.487 -0.102 0.000 0.983 158 N HN 0.756 nan 8.380 nan 0.000 0.544 159 N N -1.116 117.509 118.700 -0.126 0.000 2.800 159 N HA -0.195 4.340 4.740 -0.343 0.000 0.250 159 N C -1.204 174.284 175.510 -0.035 0.000 1.078 159 N CA 1.071 54.075 53.050 -0.077 0.000 0.804 159 N CB -0.170 38.281 38.487 -0.061 0.000 1.135 159 N HN 0.312 nan 8.380 nan 0.000 0.565 160 R N 1.266 121.753 120.500 -0.021 0.000 2.387 160 R HA 0.276 4.411 4.340 -0.343 0.000 0.314 160 R C -0.435 175.876 176.300 0.018 0.000 0.958 160 R CA -0.475 55.631 56.100 0.010 0.000 0.846 160 R CB 1.160 31.474 30.300 0.023 0.000 1.147 160 R HN 0.381 nan 8.270 nan 0.000 0.447 161 E N 2.751 122.980 120.200 0.048 0.000 2.338 161 E HA 0.086 4.231 4.350 -0.343 0.000 0.272 161 E C -0.567 176.077 176.600 0.074 0.000 1.029 161 E CA -0.325 56.132 56.400 0.096 0.000 0.872 161 E CB 0.925 30.735 29.700 0.184 0.000 1.015 161 E HN 0.293 nan 8.360 nan 0.000 0.417 162 R N 5.113 125.662 120.500 0.082 0.000 2.338 162 R HA 0.308 4.443 4.340 -0.343 0.000 0.317 162 R C -0.661 175.646 176.300 0.010 0.000 0.968 162 R CA -0.604 55.513 56.100 0.028 0.000 0.849 162 R CB 0.659 30.967 30.300 0.014 0.000 1.128 162 R HN 0.538 nan 8.270 nan 0.000 0.448 163 L N 5.154 126.322 121.223 -0.091 0.000 2.417 163 L HA 0.266 4.400 4.340 -0.343 0.000 0.268 163 L C 0.094 176.809 176.870 -0.259 0.000 1.158 163 L CA -0.438 54.276 54.840 -0.210 0.000 0.819 163 L CB 0.695 42.581 42.059 -0.288 0.000 1.112 163 L HN 0.494 nan 8.230 nan 0.000 0.458 164 L N 2.497 123.467 121.223 -0.421 0.000 2.399 164 L HA 0.361 4.496 4.340 -0.343 0.000 0.265 164 L C 0.823 177.135 176.870 -0.931 0.000 1.089 164 L CA -0.340 54.181 54.840 -0.531 0.000 0.802 164 L CB 0.978 42.804 42.059 -0.388 0.000 1.180 164 L HN 0.809 nan 8.230 nan 0.000 0.454 165 N N 0.051 118.416 118.700 -0.559 0.000 2.008 165 N HA -0.026 4.508 4.740 -0.343 0.000 0.228 165 N C 0.134 175.615 175.510 -0.049 0.000 1.375 165 N CA -0.415 52.395 53.050 -0.400 0.000 0.856 165 N CB 0.784 39.136 38.487 -0.226 0.000 1.096 165 N HN 0.468 nan 8.380 nan 0.000 0.489 166 K N 1.986 122.385 120.400 -0.002 0.000 2.412 166 K HA 0.162 4.277 4.320 -0.343 0.000 0.284 166 K C -0.193 176.519 176.600 0.186 0.000 1.046 166 K CA -0.167 56.165 56.287 0.075 0.000 0.999 166 K CB 0.664 33.188 32.500 0.040 0.000 0.941 166 K HN 0.091 nan 8.250 nan 0.000 0.474 167 M N 5.605 125.286 119.600 0.136 0.000 2.251 167 M HA 0.107 4.382 4.480 -0.343 0.000 0.346 167 M C -0.298 176.038 176.300 0.060 0.000 1.499 167 M CA -0.303 55.057 55.300 0.101 0.000 1.128 167 M CB -0.038 32.592 32.600 0.049 0.000 1.809 167 M HN 0.830 nan 8.290 nan 0.000 0.464 168 C N 1.107 120.439 119.300 0.052 0.000 3.320 168 C HA 1.024 5.279 4.460 -0.343 0.000 0.335 168 C C 0.162 175.169 174.990 0.028 0.000 1.430 168 C CA 0.081 59.119 59.018 0.034 0.000 1.271 168 C CB 1.048 28.810 27.740 0.037 0.000 1.609 168 C HN 1.159 nan 8.230 nan 0.000 0.457 169 G N 0.428 109.246 108.800 0.030 0.000 2.337 169 G HA2 0.421 4.175 3.960 -0.343 0.000 0.197 169 G HA3 0.421 4.175 3.960 -0.343 0.000 0.197 169 G C -0.768 174.169 174.900 0.061 0.000 1.238 169 G CA 0.051 45.180 45.100 0.049 0.000 1.119 169 G HN 1.748 nan 8.290 nan 0.000 0.514 170 T N 1.130 115.752 114.554 0.113 0.000 2.937 170 T HA 0.472 4.616 4.350 -0.343 0.000 0.297 170 T C 1.086 175.909 174.700 0.206 0.000 0.991 170 T CA -0.425 61.771 62.100 0.159 0.000 0.990 170 T CB 1.732 70.721 68.868 0.201 0.000 0.991 170 T HN 0.623 nan 8.240 nan 0.000 0.440 171 L N 4.475 125.775 121.223 0.128 0.000 2.021 171 L HA -0.001 4.133 4.340 -0.343 0.000 0.215 171 L C -0.685 176.252 176.870 0.112 0.000 1.074 171 L CA 1.765 56.657 54.840 0.087 0.000 0.760 171 L CB -1.515 40.576 42.059 0.053 0.000 0.889 171 L HN 0.462 nan 8.230 nan 0.000 0.433 172 P HA -0.152 nan 4.420 nan 0.000 0.222 172 P C 0.871 178.090 177.300 -0.134 0.000 1.147 172 P CA 1.427 64.483 63.100 -0.074 0.000 0.790 172 P CB -0.070 31.446 31.700 -0.308 0.000 0.780 173 Y N -2.453 117.951 120.300 0.173 0.000 2.449 173 Y HA 0.180 4.526 4.550 -0.341 0.000 0.254 173 Y C 1.209 177.299 175.900 0.317 0.000 1.140 173 Y CA -0.285 57.950 58.100 0.225 0.000 1.272 173 Y CB -0.032 38.508 38.460 0.132 0.000 1.114 173 Y HN -0.256 nan 8.280 nan 0.000 0.525 174 V N 1.174 121.260 119.914 0.287 0.000 2.732 174 V HA 0.624 4.538 4.120 -0.343 0.000 0.297 174 V C 0.303 176.233 176.094 -0.274 0.000 1.060 174 V CA -0.942 61.393 62.300 0.058 0.000 1.038 174 V CB 0.834 32.638 31.823 -0.031 0.000 1.003 174 V HN 0.212 nan 8.190 nan 0.000 0.481 175 A N 8.022 130.501 122.820 -0.568 0.000 2.371 175 A HA 0.533 4.647 4.320 -0.343 0.000 0.257 175 A C -1.263 175.756 177.584 -0.942 0.000 1.089 175 A CA -0.990 50.297 52.037 -1.251 0.000 0.794 175 A CB 0.176 18.727 19.000 -0.748 0.000 1.029 175 A HN 0.764 nan 8.150 nan 0.000 0.488 176 P HA -0.203 nan 4.420 nan 0.000 0.218 176 P C 1.002 178.033 177.300 -0.448 0.000 1.149 176 P CA 1.532 64.226 63.100 -0.675 0.000 0.817 176 P CB 0.066 31.405 31.700 -0.602 0.000 0.785 177 E N 0.356 120.296 120.200 -0.433 0.000 2.204 177 E HA -0.136 4.008 4.350 -0.343 0.000 0.194 177 E C 1.988 178.342 176.600 -0.410 0.000 0.989 177 E CA 0.628 56.848 56.400 -0.300 0.000 0.824 177 E CB -1.296 28.287 29.700 -0.195 0.000 0.756 177 E HN 0.201 nan 8.360 nan 0.000 0.477 178 L N 1.032 121.859 121.223 -0.661 0.000 2.131 178 L HA -0.057 4.077 4.340 -0.343 0.000 0.210 178 L C 2.110 178.790 176.870 -0.317 0.000 1.092 178 L CA 1.246 55.635 54.840 -0.752 0.000 0.759 178 L CB -0.408 41.225 42.059 -0.710 0.000 0.903 178 L HN 0.173 nan 8.230 nan 0.000 0.435 179 L N -0.719 120.340 121.223 -0.273 0.000 2.509 179 L HA -0.052 4.083 4.340 -0.343 0.000 0.222 179 L C 2.282 179.083 176.870 -0.115 0.000 1.123 179 L CA 0.396 55.134 54.840 -0.170 0.000 0.856 179 L CB -0.150 41.795 42.059 -0.191 0.000 0.985 179 L HN 0.256 nan 8.230 nan 0.000 0.456 180 K N -0.255 120.076 120.400 -0.115 0.000 2.424 180 K HA 0.173 4.287 4.320 -0.343 0.000 0.198 180 K C 0.419 177.009 176.600 -0.017 0.000 1.190 180 K CA -0.102 56.146 56.287 -0.066 0.000 0.935 180 K CB 0.842 33.294 32.500 -0.079 0.000 1.087 180 K HN 0.056 nan 8.250 nan 0.000 0.524 181 R N 0.442 120.951 120.500 0.015 0.000 2.778 181 R HA 0.271 4.405 4.340 -0.343 0.000 0.277 181 R C 0.422 176.808 176.300 0.143 0.000 0.977 181 R CA -0.606 55.541 56.100 0.078 0.000 0.950 181 R CB 1.424 31.790 30.300 0.110 0.000 1.165 181 R HN 0.018 nan 8.270 nan 0.000 0.474 182 R N 0.862 121.412 120.500 0.084 0.000 2.075 182 R HA -0.050 4.084 4.340 -0.343 0.000 0.232 182 R C -0.111 176.194 176.300 0.007 0.000 1.126 182 R CA 1.489 57.619 56.100 0.051 0.000 0.963 182 R CB 0.447 30.748 30.300 0.001 0.000 0.858 182 R HN 0.610 nan 8.270 nan 0.000 0.435 183 E N -1.146 119.032 120.200 -0.036 0.000 2.336 183 E HA 0.375 4.519 4.350 -0.343 0.000 0.267 183 E C -1.396 175.118 176.600 -0.144 0.000 0.906 183 E CA -0.874 55.356 56.400 -0.284 0.000 0.781 183 E CB 2.029 31.578 29.700 -0.252 0.000 1.261 183 E HN 0.090 nan 8.360 nan 0.000 0.436 184 F N -2.262 117.622 119.950 -0.110 0.000 2.703 184 F HA 0.371 4.692 4.527 -0.343 0.000 0.308 184 F C -0.547 175.175 175.800 -0.131 0.000 1.126 184 F CA -1.252 56.686 58.000 -0.102 0.000 0.959 184 F CB 0.647 39.615 39.000 -0.054 0.000 1.297 184 F HN 0.297 nan 8.300 nan 0.000 0.441 185 H N 1.231 120.386 119.070 0.141 0.000 2.732 185 H HA 0.388 4.738 4.556 -0.343 0.000 0.351 185 H C 0.729 176.082 175.328 0.042 0.000 1.090 185 H CA 0.670 56.744 56.048 0.045 0.000 1.431 185 H CB 1.913 31.686 29.762 0.018 0.000 1.447 185 H HN 0.954 nan 8.280 nan 0.000 0.582 186 A N 3.674 126.488 122.820 -0.009 0.000 1.897 186 A HA -0.135 3.979 4.320 -0.343 0.000 0.215 186 A C 2.147 179.549 177.584 -0.304 0.000 1.181 186 A CA 1.275 53.207 52.037 -0.175 0.000 0.620 186 A CB -0.202 18.527 19.000 -0.451 0.000 0.821 186 A HN 0.799 nan 8.150 nan 0.000 0.443 187 E N -0.447 119.445 120.200 -0.512 0.000 2.072 187 E HA -0.128 4.016 4.350 -0.343 0.000 0.191 187 E C -0.657 175.898 176.600 -0.075 0.000 0.985 187 E CA 1.357 57.442 56.400 -0.525 0.000 0.801 187 E CB -0.819 28.547 29.700 -0.557 0.000 0.750 187 E HN 0.461 nan 8.360 nan 0.000 0.452 188 P HA -0.126 nan 4.420 nan 0.000 0.220 188 P C 1.302 178.696 177.300 0.156 0.000 1.148 188 P CA 0.867 64.029 63.100 0.103 0.000 0.803 188 P CB 0.116 31.876 31.700 0.100 0.000 0.782 189 V N 0.276 120.251 119.914 0.102 0.000 2.358 189 V HA -0.216 3.699 4.120 -0.343 0.000 0.246 189 V C 1.978 178.186 176.094 0.190 0.000 1.047 189 V CA 2.064 64.421 62.300 0.095 0.000 1.035 189 V CB -1.115 30.725 31.823 0.028 0.000 0.658 189 V HN 0.099 nan 8.190 nan 0.000 0.452 190 D N -0.012 120.499 120.400 0.186 0.000 2.144 190 D HA -0.113 4.321 4.640 -0.343 0.000 0.200 190 D C 2.175 178.611 176.300 0.226 0.000 0.978 190 D CA 1.083 55.215 54.000 0.220 0.000 0.833 190 D CB -0.197 40.783 40.800 0.301 0.000 0.961 190 D HN 0.299 nan 8.370 nan 0.000 0.470 191 V N 0.915 120.977 119.914 0.247 0.000 2.343 191 V HA -0.201 3.713 4.120 -0.343 0.000 0.247 191 V C 2.178 178.440 176.094 0.280 0.000 1.051 191 V CA 1.282 63.722 62.300 0.234 0.000 1.036 191 V CB -0.430 31.524 31.823 0.219 0.000 0.654 191 V HN 0.400 nan 8.190 nan 0.000 0.451 192 W N 1.697 123.079 121.300 0.137 0.000 2.355 192 W HA -0.237 4.216 4.660 -0.344 0.000 0.309 192 W C 2.767 179.384 176.519 0.163 0.000 1.206 192 W CA 2.559 59.994 57.345 0.150 0.000 1.284 192 W CB -0.632 28.902 29.460 0.123 0.000 1.145 192 W HN 0.506 nan 8.180 nan 0.000 0.502 193 S N 0.166 116.147 115.700 0.469 0.000 2.399 193 S HA -0.227 4.037 4.470 -0.343 0.000 0.231 193 S C 2.006 176.747 174.600 0.235 0.000 1.022 193 S CA 1.552 59.979 58.200 0.378 0.000 0.983 193 S CB -1.332 62.052 63.200 0.306 0.000 0.803 193 S HN 0.273 nan 8.310 nan 0.000 0.480 194 C N 1.975 121.392 119.300 0.195 0.000 2.422 194 C HA 0.114 4.369 4.460 -0.343 0.000 0.279 194 C C 3.046 178.206 174.990 0.283 0.000 1.305 194 C CA 0.412 59.559 59.018 0.215 0.000 1.757 194 C CB -1.914 25.932 27.740 0.178 0.000 1.962 194 C HN 0.783 nan 8.230 nan 0.000 0.499 195 G N 0.640 109.527 108.800 0.145 0.000 2.422 195 G HA2 -0.124 3.630 3.960 -0.343 0.000 0.218 195 G HA3 -0.124 3.630 3.960 -0.343 0.000 0.218 195 G C 1.388 176.200 174.900 -0.147 0.000 1.146 195 G CA 0.652 45.734 45.100 -0.030 0.000 0.769 195 G HN 0.397 nan 8.290 nan 0.000 0.547 196 I N 0.923 121.409 120.570 -0.141 0.000 2.315 196 I HA -0.079 3.886 4.170 -0.343 0.000 0.248 196 I C 2.934 179.028 176.117 -0.040 0.000 1.117 196 I CA 0.602 61.794 61.300 -0.181 0.000 1.404 196 I CB -1.075 36.864 38.000 -0.102 0.000 1.071 196 I HN 0.023 nan 8.210 nan 0.000 0.419 197 V N 0.992 120.990 119.914 0.141 0.000 2.332 197 V HA -0.272 3.642 4.120 -0.343 0.000 0.248 197 V C 2.605 178.731 176.094 0.054 0.000 1.055 197 V CA 1.475 63.862 62.300 0.145 0.000 1.038 197 V CB -0.497 31.414 31.823 0.147 0.000 0.651 197 V HN 0.370 nan 8.190 nan 0.000 0.450 198 L N -0.320 120.932 121.223 0.048 0.000 2.046 198 L HA -0.207 3.927 4.340 -0.343 0.000 0.208 198 L C 2.591 179.345 176.870 -0.193 0.000 1.077 198 L CA 2.284 57.074 54.840 -0.083 0.000 0.747 198 L CB -0.579 41.298 42.059 -0.302 0.000 0.896 198 L HN 0.421 nan 8.230 nan 0.000 0.432 199 T N -0.053 114.359 114.554 -0.238 0.000 2.684 199 T HA -0.195 3.949 4.350 -0.343 0.000 0.267 199 T C 1.892 176.405 174.700 -0.312 0.000 1.036 199 T CA 1.356 63.261 62.100 -0.325 0.000 1.148 199 T CB -0.330 68.271 68.868 -0.444 0.000 0.863 199 T HN 0.533 nan 8.240 nan 0.000 0.436 200 A N 1.495 124.165 122.820 -0.250 0.000 1.908 200 A HA -0.082 4.032 4.320 -0.343 0.000 0.218 200 A C 2.358 179.838 177.584 -0.173 0.000 1.181 200 A CA 1.617 53.524 52.037 -0.217 0.000 0.627 200 A CB -0.704 18.218 19.000 -0.129 0.000 0.818 200 A HN 0.464 nan 8.150 nan 0.000 0.445 201 M N -0.947 118.585 119.600 -0.115 0.000 2.229 201 M HA -0.032 4.243 4.480 -0.343 0.000 0.264 201 M C 1.673 177.922 176.300 -0.086 0.000 1.063 201 M CA 1.191 56.454 55.300 -0.062 0.000 1.114 201 M CB -0.310 32.310 32.600 0.033 0.000 1.387 201 M HN 0.357 nan 8.290 nan 0.000 0.420 202 L N -1.394 119.740 121.223 -0.147 0.000 2.529 202 L HA 0.135 4.270 4.340 -0.343 0.000 0.223 202 L C 2.025 178.787 176.870 -0.182 0.000 1.113 202 L CA 0.121 54.864 54.840 -0.162 0.000 0.861 202 L CB -0.185 41.736 42.059 -0.229 0.000 1.012 202 L HN 0.196 nan 8.230 nan 0.000 0.461 203 A N -1.141 121.545 122.820 -0.222 0.000 2.340 203 A HA 0.445 4.559 4.320 -0.343 0.000 0.213 203 A C 1.614 179.063 177.584 -0.225 0.000 1.299 203 A CA 0.600 52.489 52.037 -0.248 0.000 0.994 203 A CB 0.352 19.134 19.000 -0.364 0.000 1.132 203 A HN 0.313 nan 8.150 nan 0.000 0.519 204 G N 0.528 109.199 108.800 -0.215 0.000 2.168 204 G HA2 -0.256 3.498 3.960 -0.343 0.000 0.257 204 G HA3 -0.256 3.498 3.960 -0.343 0.000 0.257 204 G C -0.129 174.635 174.900 -0.226 0.000 0.997 204 G CA 0.925 45.904 45.100 -0.202 0.000 0.708 204 G HN 1.237 nan 8.290 nan 0.000 0.520 205 E N -1.008 119.026 120.200 -0.278 0.000 2.390 205 E HA 0.705 4.849 4.350 -0.343 0.000 0.277 205 E C -0.483 175.887 176.600 -0.384 0.000 0.939 205 E CA -1.418 54.806 56.400 -0.295 0.000 0.769 205 E CB 1.303 30.833 29.700 -0.284 0.000 1.251 205 E HN 0.162 nan 8.360 nan 0.000 0.450 206 L N 2.458 123.458 121.223 -0.371 0.000 2.350 206 L HA 0.308 4.442 4.340 -0.343 0.000 0.275 206 L C -1.311 175.217 176.870 -0.571 0.000 1.099 206 L CA -1.793 52.752 54.840 -0.492 0.000 0.808 206 L CB 0.976 42.774 42.059 -0.434 0.000 1.149 206 L HN 0.614 nan 8.230 nan 0.000 0.442 207 P HA -0.072 nan 4.420 nan 0.000 0.219 207 P C -0.811 176.239 177.300 -0.416 0.000 1.150 207 P CA 1.100 63.652 63.100 -0.913 0.000 0.814 207 P CB 0.162 30.945 31.700 -1.528 0.000 0.787 208 W N -2.554 118.694 121.300 -0.086 0.000 3.146 208 W HA 0.418 4.873 4.660 -0.343 0.000 0.319 208 W C 0.088 176.575 176.519 -0.053 0.000 1.258 208 W CA -0.874 56.462 57.345 -0.015 0.000 1.189 208 W CB -0.468 29.049 29.460 0.095 0.000 1.412 208 W HN -0.434 nan 8.180 nan 0.000 0.567 209 D N 0.595 121.146 120.400 0.251 0.000 2.144 209 D HA -0.103 4.331 4.640 -0.343 0.000 0.199 209 D C 0.368 176.771 176.300 0.172 0.000 0.984 209 D CA 1.874 55.957 54.000 0.139 0.000 0.834 209 D CB 0.332 41.187 40.800 0.092 0.000 0.955 209 D HN 0.549 nan 8.370 nan 0.000 0.465 210 Q N -1.822 118.110 119.800 0.219 0.000 2.666 210 Q HA 0.299 4.434 4.340 -0.343 0.000 0.276 210 Q C -3.053 172.791 176.000 -0.260 0.000 0.952 210 Q CA -1.457 54.392 55.803 0.077 0.000 0.850 210 Q CB 1.831 30.559 28.738 -0.017 0.000 1.512 210 Q HN -0.219 nan 8.270 nan 0.000 0.395 211 P HA 0.148 nan 4.420 nan 0.000 0.225 211 P C -0.895 175.832 177.300 -0.956 0.000 1.813 211 P CA 0.104 62.347 63.100 -1.428 0.000 1.013 211 P CB 0.201 31.115 31.700 -1.310 0.000 1.961 212 S N 0.626 116.045 115.700 -0.468 0.000 2.568 212 S HA 0.243 4.507 4.470 -0.343 0.000 0.302 212 S C 0.949 175.573 174.600 0.040 0.000 1.082 212 S CA -0.606 57.494 58.200 -0.168 0.000 1.009 212 S CB 1.380 64.514 63.200 -0.109 0.000 1.069 212 S HN 0.193 nan 8.310 nan 0.000 0.500 213 D N 1.614 122.049 120.400 0.057 0.000 2.309 213 D HA -0.074 4.361 4.640 -0.343 0.000 0.212 213 D C 1.695 178.028 176.300 0.055 0.000 0.968 213 D CA 1.078 55.126 54.000 0.079 0.000 0.882 213 D CB -0.063 40.760 40.800 0.040 0.000 0.918 213 D HN 0.559 nan 8.370 nan 0.000 0.503 214 S N -0.830 114.892 115.700 0.036 0.000 2.528 214 S HA -0.023 4.242 4.470 -0.343 0.000 0.219 214 S C 1.170 175.800 174.600 0.050 0.000 0.985 214 S CA -0.489 57.730 58.200 0.033 0.000 0.914 214 S CB -0.182 63.028 63.200 0.017 0.000 0.776 214 S HN 0.212 nan 8.310 nan 0.000 0.526 215 C N 3.101 122.442 119.300 0.068 0.000 2.349 215 C HA 0.448 4.703 4.460 -0.343 0.000 0.348 215 C C 1.865 176.939 174.990 0.140 0.000 1.223 215 C CA -0.462 58.616 59.018 0.100 0.000 1.746 215 C CB -0.014 27.783 27.740 0.094 0.000 2.360 215 C HN 0.654 nan 8.230 nan 0.000 0.533 216 Q N 3.218 123.092 119.800 0.124 0.000 2.096 216 Q HA -0.168 3.966 4.340 -0.343 0.000 0.204 216 Q C 1.716 177.821 176.000 0.176 0.000 0.982 216 Q CA 2.358 58.234 55.803 0.121 0.000 0.850 216 Q CB 0.018 28.815 28.738 0.098 0.000 0.901 216 Q HN 0.880 nan 8.270 nan 0.000 0.422 217 E N -1.115 119.229 120.200 0.240 0.000 2.110 217 E HA -0.165 3.980 4.350 -0.343 0.000 0.193 217 E C 1.531 178.438 176.600 0.512 0.000 0.988 217 E CA 1.200 57.814 56.400 0.357 0.000 0.804 217 E CB -0.456 29.472 29.700 0.380 0.000 0.745 217 E HN 0.485 nan 8.360 nan 0.000 0.458 218 Y N 0.822 121.263 120.300 0.235 0.000 2.263 218 Y HA -0.122 4.223 4.550 -0.342 0.000 0.292 218 Y C 2.166 178.100 175.900 0.056 0.000 1.130 218 Y CA 1.270 59.338 58.100 -0.053 0.000 1.179 218 Y CB -0.244 37.931 38.460 -0.475 0.000 0.998 218 Y HN -0.064 nan 8.280 nan 0.000 0.532 219 S N 0.201 115.904 115.700 0.004 0.000 2.382 219 S HA -0.178 4.087 4.470 -0.343 0.000 0.228 219 S C 1.513 176.088 174.600 -0.041 0.000 1.027 219 S CA 1.410 59.564 58.200 -0.077 0.000 0.991 219 S CB -0.340 62.864 63.200 0.005 0.000 0.823 219 S HN 0.522 nan 8.310 nan 0.000 0.469 220 D N 0.460 120.909 120.400 0.081 0.000 2.144 220 D HA -0.113 4.321 4.640 -0.343 0.000 0.199 220 D C 1.454 177.813 176.300 0.098 0.000 0.984 220 D CA 0.645 54.703 54.000 0.097 0.000 0.834 220 D CB -0.304 40.597 40.800 0.169 0.000 0.955 220 D HN 0.559 nan 8.370 nan 0.000 0.465 221 W N 1.994 123.281 121.300 -0.022 0.000 2.379 221 W HA -0.156 4.299 4.660 -0.342 0.000 0.307 221 W C 1.519 177.887 176.519 -0.250 0.000 1.200 221 W CA 0.897 58.157 57.345 -0.143 0.000 1.297 221 W CB 0.021 29.526 29.460 0.075 0.000 1.140 221 W HN -0.053 nan 8.180 nan 0.000 0.507 222 K N 0.364 120.533 120.400 -0.385 0.000 2.280 222 K HA -0.153 3.961 4.320 -0.343 0.000 0.202 222 K C 1.356 177.745 176.600 -0.351 0.000 1.047 222 K CA 1.277 57.282 56.287 -0.470 0.000 0.942 222 K CB -0.255 31.996 32.500 -0.415 0.000 0.739 222 K HN 0.307 nan 8.250 nan 0.000 0.457 223 E N 0.691 120.740 120.200 -0.252 0.000 2.437 223 E HA -0.002 4.142 4.350 -0.343 0.000 0.189 223 E C -0.486 175.999 176.600 -0.192 0.000 1.054 223 E CA -0.075 56.219 56.400 -0.176 0.000 0.874 223 E CB 0.272 29.918 29.700 -0.090 0.000 1.011 223 E HN 0.004 nan 8.360 nan 0.000 0.474 224 K N 0.558 120.768 120.400 -0.317 0.000 3.129 224 K HA -0.203 3.912 4.320 -0.343 0.000 0.273 224 K C -0.651 175.841 176.600 -0.180 0.000 1.123 224 K CA 0.626 56.723 56.287 -0.317 0.000 0.800 224 K CB -1.579 30.753 32.500 -0.281 0.000 1.238 224 K HN 0.100 nan 8.250 nan 0.000 0.492 225 K N 0.816 121.103 120.400 -0.188 0.000 2.278 225 K HA 0.046 4.161 4.320 -0.343 0.000 0.237 225 K C 0.835 177.193 176.600 -0.403 0.000 1.229 225 K CA 0.597 56.653 56.287 -0.386 0.000 1.155 225 K CB -0.088 32.154 32.500 -0.430 0.000 1.590 225 K HN 0.351 nan 8.250 nan 0.000 0.290 226 T N -2.521 111.942 114.554 -0.152 0.000 3.219 226 T HA -0.051 4.094 4.350 -0.343 0.000 0.249 226 T C 1.277 176.059 174.700 0.136 0.000 1.099 226 T CA -0.083 62.072 62.100 0.091 0.000 0.988 226 T CB -0.430 68.522 68.868 0.140 0.000 0.999 226 T HN 0.522 nan 8.240 nan 0.000 0.550 227 Y N 0.559 120.961 120.300 0.169 0.000 2.546 227 Y HA 0.546 4.890 4.550 -0.342 0.000 0.287 227 Y C 0.485 176.460 175.900 0.125 0.000 1.158 227 Y CA -1.343 56.830 58.100 0.121 0.000 1.307 227 Y CB -0.646 37.860 38.460 0.077 0.000 1.036 227 Y HN 0.159 nan 8.280 nan 0.000 0.532 228 L N 1.032 122.214 121.223 -0.068 0.000 2.431 228 L HA 0.318 4.453 4.340 -0.343 0.000 0.260 228 L C -0.013 176.870 176.870 0.023 0.000 1.098 228 L CA -1.082 53.776 54.840 0.029 0.000 0.800 228 L CB 0.426 42.461 42.059 -0.040 0.000 1.210 228 L HN 0.065 nan 8.230 nan 0.000 0.465 229 N N 1.636 120.294 118.700 -0.071 0.000 2.503 229 N HA 0.161 4.696 4.740 -0.343 0.000 0.267 229 N C -1.739 173.480 175.510 -0.485 0.000 1.214 229 N CA -1.275 51.633 53.050 -0.238 0.000 0.959 229 N CB 0.886 39.260 38.487 -0.188 0.000 1.142 229 N HN 0.394 nan 8.380 nan 0.000 0.455 230 P HA 0.026 nan 4.420 nan 0.000 0.241 230 P C 0.652 177.583 177.300 -0.614 0.000 1.191 230 P CA 0.647 63.278 63.100 -0.781 0.000 0.771 230 P CB 0.071 31.199 31.700 -0.953 0.000 0.929 231 W N 2.678 123.904 121.300 -0.123 0.000 2.402 231 W HA -0.062 4.393 4.660 -0.343 0.000 0.286 231 W C 2.235 178.718 176.519 -0.060 0.000 1.221 231 W CA 0.734 58.023 57.345 -0.094 0.000 1.257 231 W CB -0.806 28.661 29.460 0.013 0.000 1.120 231 W HN 0.044 nan 8.180 nan 0.000 0.551 232 K N 1.083 121.545 120.400 0.104 0.000 2.439 232 K HA 0.013 4.127 4.320 -0.343 0.000 0.197 232 K C 1.327 177.935 176.600 0.014 0.000 1.041 232 K CA 1.017 57.353 56.287 0.081 0.000 0.970 232 K CB -0.319 32.234 32.500 0.088 0.000 0.773 232 K HN 0.112 nan 8.250 nan 0.000 0.479 233 K N 0.779 121.150 120.400 -0.049 0.000 2.426 233 K HA 0.185 4.299 4.320 -0.343 0.000 0.193 233 K C 0.142 176.696 176.600 -0.077 0.000 1.028 233 K CA 0.204 56.446 56.287 -0.074 0.000 1.047 233 K CB 0.182 32.607 32.500 -0.126 0.000 0.821 233 K HN 0.188 nan 8.250 nan 0.000 0.513 234 I N 1.532 122.064 120.570 -0.062 0.000 2.377 234 I HA 0.069 4.034 4.170 -0.343 0.000 0.293 234 I C -0.005 176.076 176.117 -0.060 0.000 0.987 234 I CA -0.977 60.268 61.300 -0.091 0.000 1.185 234 I CB 1.381 39.318 38.000 -0.105 0.000 1.341 234 I HN -0.016 nan 8.210 nan 0.000 0.455 235 D N 3.328 123.677 120.400 -0.085 0.000 2.390 235 D HA -0.053 4.381 4.640 -0.343 0.000 0.236 235 D C 1.399 177.670 176.300 -0.049 0.000 1.189 235 D CA 0.354 54.327 54.000 -0.045 0.000 0.887 235 D CB 1.074 41.858 40.800 -0.027 0.000 1.198 235 D HN 0.598 nan 8.370 nan 0.000 0.444 236 S N 1.849 117.552 115.700 0.004 0.000 2.399 236 S HA -0.218 4.046 4.470 -0.343 0.000 0.231 236 S C 1.960 176.570 174.600 0.018 0.000 1.022 236 S CA 0.954 59.170 58.200 0.027 0.000 0.983 236 S CB -0.609 62.619 63.200 0.047 0.000 0.803 236 S HN 0.544 nan 8.310 nan 0.000 0.480 237 A N 3.409 126.242 122.820 0.022 0.000 1.841 237 A HA 0.100 4.214 4.320 -0.343 0.000 0.214 237 A C 0.511 178.052 177.584 -0.072 0.000 1.195 237 A CA 1.356 53.441 52.037 0.080 0.000 0.611 237 A CB -1.638 17.512 19.000 0.249 0.000 0.835 237 A HN 0.614 nan 8.150 nan 0.000 0.443 238 P HA -0.106 nan 4.420 nan 0.000 0.219 238 P C 1.744 178.783 177.300 -0.435 0.000 1.150 238 P CA 0.691 63.230 63.100 -0.934 0.000 0.814 238 P CB -0.139 30.588 31.700 -1.621 0.000 0.787 239 L N -0.455 120.624 121.223 -0.240 0.000 2.079 239 L HA -0.163 3.971 4.340 -0.343 0.000 0.210 239 L C 2.475 179.342 176.870 -0.005 0.000 1.081 239 L CA 1.742 56.522 54.840 -0.100 0.000 0.752 239 L CB -0.783 41.276 42.059 -0.000 0.000 0.896 239 L HN -0.034 nan 8.230 nan 0.000 0.433 240 A N -0.429 122.427 122.820 0.060 0.000 1.933 240 A HA -0.235 3.879 4.320 -0.343 0.000 0.218 240 A C 2.087 179.744 177.584 0.122 0.000 1.175 240 A CA 1.543 53.669 52.037 0.148 0.000 0.628 240 A CB -0.569 18.498 19.000 0.113 0.000 0.814 240 A HN 0.419 nan 8.150 nan 0.000 0.444 241 L N -0.254 121.005 121.223 0.059 0.000 2.056 241 L HA -0.049 4.085 4.340 -0.343 0.000 0.207 241 L C 2.181 179.073 176.870 0.036 0.000 1.078 241 L CA 1.620 56.505 54.840 0.074 0.000 0.749 241 L CB -0.535 41.576 42.059 0.087 0.000 0.901 241 L HN 0.378 nan 8.230 nan 0.000 0.433 242 L N -1.150 120.041 121.223 -0.054 0.000 2.131 242 L HA -0.243 3.892 4.340 -0.343 0.000 0.210 242 L C 2.413 179.342 176.870 0.099 0.000 1.092 242 L CA 1.330 56.125 54.840 -0.075 0.000 0.759 242 L CB -0.711 41.236 42.059 -0.187 0.000 0.903 242 L HN 0.415 nan 8.230 nan 0.000 0.435 243 H N -0.293 118.878 119.070 0.169 0.000 2.456 243 H HA -0.121 4.229 4.556 -0.343 0.000 0.296 243 H C 2.000 177.377 175.328 0.080 0.000 1.079 243 H CA 1.093 57.211 56.048 0.116 0.000 1.322 243 H CB 0.267 29.994 29.762 -0.057 0.000 1.388 243 H HN 0.234 nan 8.280 nan 0.000 0.538 244 K N -0.369 120.147 120.400 0.193 0.000 2.323 244 K HA 0.079 4.193 4.320 -0.343 0.000 0.197 244 K C 1.569 178.258 176.600 0.148 0.000 1.043 244 K CA 0.402 56.775 56.287 0.144 0.000 0.997 244 K CB 0.613 33.184 32.500 0.118 0.000 0.807 244 K HN 0.266 nan 8.250 nan 0.000 0.497 245 I N 0.898 121.545 120.570 0.130 0.000 2.429 245 I HA -0.113 3.851 4.170 -0.343 0.000 0.247 245 I C 0.984 177.150 176.117 0.081 0.000 1.099 245 I CA 0.749 62.114 61.300 0.108 0.000 1.422 245 I CB 0.176 38.209 38.000 0.054 0.000 1.112 245 I HN 0.001 nan 8.210 nan 0.000 0.430 246 L N 2.466 123.689 121.223 0.001 0.000 2.727 246 L HA 0.188 4.322 4.340 -0.343 0.000 0.237 246 L C -0.538 176.596 176.870 0.439 0.000 1.370 246 L CA -0.293 54.438 54.840 -0.181 0.000 1.248 246 L CB -0.355 41.508 42.059 -0.327 0.000 1.556 246 L HN -0.037 nan 8.230 nan 0.000 0.420 247 V N 0.445 120.648 119.914 0.482 0.000 2.439 247 V HA 0.056 3.970 4.120 -0.343 0.000 0.282 247 V C 1.315 177.723 176.094 0.524 0.000 1.039 247 V CA -0.295 62.259 62.300 0.422 0.000 0.913 247 V CB 1.996 33.970 31.823 0.251 0.000 0.983 247 V HN 0.523 nan 8.190 nan 0.000 0.460 248 E N 4.047 124.486 120.200 0.398 0.000 2.077 248 E HA -0.190 3.955 4.350 -0.343 0.000 0.193 248 E C 1.074 177.761 176.600 0.144 0.000 0.989 248 E CA 0.794 57.368 56.400 0.291 0.000 0.800 248 E CB 0.098 29.925 29.700 0.212 0.000 0.746 248 E HN 0.717 nan 8.360 nan 0.000 0.452 249 N N 1.162 119.939 118.700 0.128 0.000 2.405 249 N HA 0.004 4.538 4.740 -0.343 0.000 0.260 249 N C -1.858 173.716 175.510 0.106 0.000 1.152 249 N CA -1.706 51.396 53.050 0.087 0.000 0.948 249 N CB 1.328 39.855 38.487 0.067 0.000 1.111 249 N HN 0.002 nan 8.380 nan 0.000 0.485 250 P HA -0.073 nan 4.420 nan 0.000 0.222 250 P C 0.656 178.008 177.300 0.086 0.000 1.147 250 P CA 0.922 64.085 63.100 0.106 0.000 0.790 250 P CB 0.331 32.089 31.700 0.095 0.000 0.780 251 S N -0.330 115.413 115.700 0.071 0.000 2.489 251 S HA 0.094 4.359 4.470 -0.343 0.000 0.228 251 S C 1.973 176.596 174.600 0.039 0.000 0.995 251 S CA 0.957 59.181 58.200 0.039 0.000 0.934 251 S CB -0.405 62.821 63.200 0.043 0.000 0.771 251 S HN 0.227 nan 8.310 nan 0.000 0.522 252 A N 0.920 123.776 122.820 0.061 0.000 2.252 252 A HA 0.274 4.388 4.320 -0.343 0.000 0.213 252 A C 1.024 178.657 177.584 0.081 0.000 1.188 252 A CA -0.263 51.810 52.037 0.059 0.000 0.863 252 A CB -0.018 19.016 19.000 0.056 0.000 0.893 252 A HN 0.332 nan 8.150 nan 0.000 0.495 253 R N 0.473 121.040 120.500 0.111 0.000 2.590 253 R HA 0.279 4.414 4.340 -0.343 0.000 0.274 253 R C -0.070 176.299 176.300 0.114 0.000 1.061 253 R CA -0.254 55.934 56.100 0.147 0.000 1.081 253 R CB 0.209 30.631 30.300 0.205 0.000 0.984 253 R HN 0.428 nan 8.270 nan 0.000 0.448 254 I N 3.555 124.197 120.570 0.119 0.000 2.752 254 I HA -0.042 3.922 4.170 -0.343 0.000 0.287 254 I C 0.357 176.530 176.117 0.094 0.000 1.188 254 I CA 0.401 61.759 61.300 0.096 0.000 1.427 254 I CB 0.814 38.875 38.000 0.101 0.000 1.365 254 I HN 0.824 nan 8.210 nan 0.000 0.585 255 T N 4.347 118.942 114.554 0.068 0.000 2.881 255 T HA 0.363 4.507 4.350 -0.343 0.000 0.278 255 T C 1.332 176.064 174.700 0.054 0.000 0.982 255 T CA -0.694 61.443 62.100 0.063 0.000 0.989 255 T CB 1.396 70.289 68.868 0.042 0.000 1.058 255 T HN 0.543 nan 8.240 nan 0.000 0.529 256 I N 0.809 121.413 120.570 0.056 0.000 2.315 256 I HA -0.021 3.944 4.170 -0.343 0.000 0.248 256 I C -0.737 175.368 176.117 -0.021 0.000 1.117 256 I CA 0.628 61.938 61.300 0.017 0.000 1.404 256 I CB -1.312 36.708 38.000 0.033 0.000 1.071 256 I HN 0.503 nan 8.210 nan 0.000 0.419 257 P HA -0.155 nan 4.420 nan 0.000 0.218 257 P C 0.963 178.255 177.300 -0.014 0.000 1.148 257 P CA 1.470 64.570 63.100 -0.001 0.000 0.822 257 P CB -0.008 31.703 31.700 0.019 0.000 0.784 258 D N -1.404 118.995 120.400 -0.001 0.000 2.249 258 D HA 0.032 4.467 4.640 -0.343 0.000 0.205 258 D C 1.952 178.246 176.300 -0.009 0.000 0.962 258 D CA 0.500 54.504 54.000 0.007 0.000 0.860 258 D CB -0.352 40.465 40.800 0.029 0.000 0.955 258 D HN 0.183 nan 8.370 nan 0.000 0.505 259 I N 1.004 121.550 120.570 -0.041 0.000 2.286 259 I HA -0.240 3.724 4.170 -0.343 0.000 0.248 259 I C 2.051 177.957 176.117 -0.351 0.000 1.115 259 I CA 1.076 62.314 61.300 -0.104 0.000 1.392 259 I CB -0.107 37.843 38.000 -0.084 0.000 1.065 259 I HN -0.109 nan 8.210 nan 0.000 0.418 260 K N 0.840 121.025 120.400 -0.357 0.000 2.442 260 K HA -0.135 3.980 4.320 -0.343 0.000 0.198 260 K C 1.498 178.079 176.600 -0.033 0.000 1.044 260 K CA 0.925 57.019 56.287 -0.321 0.000 0.948 260 K CB -0.025 32.402 32.500 -0.121 0.000 0.762 260 K HN 0.355 nan 8.250 nan 0.000 0.472 261 K N 0.709 121.105 120.400 -0.006 0.000 2.358 261 K HA 0.016 4.130 4.320 -0.343 0.000 0.197 261 K C -0.121 176.539 176.600 0.100 0.000 1.025 261 K CA -0.132 56.190 56.287 0.058 0.000 1.104 261 K CB 0.338 32.863 32.500 0.041 0.000 0.855 261 K HN 0.111 nan 8.250 nan 0.000 0.531 262 D N 0.823 121.302 120.400 0.131 0.000 2.372 262 D HA -0.004 4.430 4.640 -0.343 0.000 0.243 262 D C 1.180 177.621 176.300 0.234 0.000 1.121 262 D CA -0.100 54.014 54.000 0.190 0.000 0.898 262 D CB 1.069 42.015 40.800 0.243 0.000 1.202 262 D HN -0.079 nan 8.370 nan 0.000 0.428 263 R N 2.652 123.276 120.500 0.208 0.000 2.073 263 R HA -0.147 3.987 4.340 -0.343 0.000 0.234 263 R C 1.703 178.142 176.300 0.231 0.000 1.134 263 R CA 1.467 57.679 56.100 0.187 0.000 0.952 263 R CB -0.373 30.023 30.300 0.160 0.000 0.850 263 R HN 0.779 nan 8.270 nan 0.000 0.433 264 W N 0.236 121.608 121.300 0.119 0.000 2.381 264 W HA -0.219 4.235 4.660 -0.343 0.000 0.301 264 W C 1.799 178.414 176.519 0.160 0.000 1.205 264 W CA 1.467 58.872 57.345 0.100 0.000 1.285 264 W CB -0.623 28.871 29.460 0.056 0.000 1.133 264 W HN 0.174 nan 8.180 nan 0.000 0.521 265 Y N 1.373 121.746 120.300 0.122 0.000 2.241 265 Y HA -0.270 4.074 4.550 -0.343 0.000 0.286 265 Y C 1.810 177.720 175.900 0.016 0.000 1.166 265 Y CA 2.317 60.451 58.100 0.056 0.000 1.203 265 Y CB -0.445 38.170 38.460 0.259 0.000 0.977 265 Y HN -0.043 nan 8.280 nan 0.000 0.529 266 N N 0.287 119.048 118.700 0.102 0.000 2.230 266 N HA 0.006 4.540 4.740 -0.343 0.000 0.202 266 N C -0.291 175.183 175.510 -0.060 0.000 1.119 266 N CA 0.060 53.121 53.050 0.019 0.000 0.851 266 N CB 0.220 38.761 38.487 0.090 0.000 0.990 266 N HN 0.227 nan 8.380 nan 0.000 0.497 267 K N 2.549 122.865 120.400 -0.140 0.000 2.349 267 K HA 0.198 4.312 4.320 -0.343 0.000 0.288 267 K C -2.579 173.932 176.600 -0.149 0.000 1.058 267 K CA -1.482 54.730 56.287 -0.125 0.000 0.953 267 K CB 0.752 33.173 32.500 -0.131 0.000 0.997 267 K HN -0.176 nan 8.250 nan 0.000 0.477 268 P HA 0.023 nan 4.420 nan 0.000 0.271 268 P C -0.435 176.820 177.300 -0.075 0.000 1.233 268 P CA 0.162 63.217 63.100 -0.076 0.000 0.764 268 P CB 0.662 32.334 31.700 -0.046 0.000 0.825 269 L N 1.773 122.942 121.223 -0.091 0.000 2.753 269 L HA 0.271 4.405 4.340 -0.343 0.000 0.238 269 L C 0.833 177.665 176.870 -0.064 0.000 1.028 269 L CA 0.095 54.890 54.840 -0.074 0.000 0.966 269 L CB 0.199 42.196 42.059 -0.104 0.000 1.681 269 L HN 0.198 nan 8.230 nan 0.000 0.511 270 K N 1.544 121.896 120.400 -0.080 0.000 2.274 270 K HA 0.317 4.431 4.320 -0.343 0.000 0.262 270 K C -0.547 176.017 176.600 -0.061 0.000 0.961 270 K CA -0.655 55.587 56.287 -0.075 0.000 0.833 270 K CB 1.294 33.731 32.500 -0.105 0.000 1.102 270 K HN -0.250 nan 8.250 nan 0.000 0.436 271 K N 1.661 122.031 120.400 -0.049 0.000 2.276 271 K HA 0.115 4.230 4.320 -0.343 0.000 0.259 271 K C 0.673 177.246 176.600 -0.044 0.000 1.001 271 K CA -0.137 56.126 56.287 -0.040 0.000 0.927 271 K CB 0.717 33.199 32.500 -0.031 0.000 0.969 271 K HN 0.877 nan 8.250 nan 0.000 0.490 272 G N 0.000 108.778 108.800 -0.037 0.000 5.446 272 G HA2 0.000 3.754 3.960 -0.343 0.000 0.244 272 G HA3 0.000 3.754 3.960 -0.343 0.000 0.244 272 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925