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 2fbp_1_A DATA FIRST_RESID 6 DATA SEQUENCE FDTNIVTLTR FVMEQGRKAR GTGEMTQLLN SLCTAVKAIS TAVRKAGIAX DATA SEQUENCE XXXXXXXXXX XXDQVKKLDV LSNDLVINVL KSSFATCVLV TEEDKNAIIV DATA SEQUENCE EPEKRGKYVV CFDPLDGSSN IDCLVSIGTI FGIYRKNSTD EPSEKDALQP DATA SEQUENCE GRNLVAAGYA LYGSATMLVL AMVNGVNCFM LDPAIGEFIL VDRNVKIKKK DATA SEQUENCE GSIYSINEGY AKEFDPAITE YIQRKKFPPD NSAPYGARYV GSMVADVHRT DATA SEQUENCE LVYGGIFMYP ANKKSPKGKL RLLYECNPMA YVMEKAGGLA TTGKEAVLDI DATA SEQUENCE VPTDIHQRAP IILGSPEDVT ELLEIYQKHA 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.800 175.800 -0.000 0.000 0.967 6 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 6 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 7 D N 0.344 120.846 120.400 0.170 0.000 2.671 7 D HA 0.275 nan 4.640 nan 0.000 0.232 7 D C -1.183 175.173 176.300 0.092 0.000 1.114 7 D CA -0.693 53.360 54.000 0.089 0.000 0.858 7 D CB 2.869 43.694 40.800 0.041 0.000 1.544 7 D HN 0.211 8.682 8.370 0.168 0.000 0.471 8 T N -4.710 109.885 114.554 0.069 0.000 3.023 8 T HA -0.021 nan 4.350 nan 0.000 0.253 8 T C -0.027 174.702 174.700 0.048 0.000 1.038 8 T CA -0.154 61.981 62.100 0.058 0.000 0.962 8 T CB 0.406 69.305 68.868 0.051 0.000 1.018 8 T HN -0.240 8.036 8.240 0.061 0.000 0.521 9 N N 2.270 120.997 118.700 0.045 0.000 3.188 9 N HA 0.057 nan 4.740 nan 0.000 0.279 9 N C -1.772 173.768 175.510 0.049 0.000 1.213 9 N CA -1.384 51.693 53.050 0.043 0.000 1.138 9 N CB -1.116 37.394 38.487 0.038 0.000 1.417 9 N HN 0.016 8.423 8.380 0.045 0.000 0.526 10 I N 3.336 123.937 120.570 0.053 0.000 2.291 10 I HA 0.079 nan 4.170 nan 0.000 0.292 10 I C -0.994 175.166 176.117 0.071 0.000 1.064 10 I CA -0.579 60.756 61.300 0.057 0.000 1.269 10 I CB 0.984 39.016 38.000 0.053 0.000 1.418 10 I HN -0.030 8.184 8.210 0.050 0.025 0.485 11 V N 10.716 130.681 119.914 0.085 0.000 2.153 11 V HA 0.072 nan 4.120 nan 0.000 0.250 11 V C -0.393 175.797 176.094 0.161 0.000 1.334 11 V CA -0.916 61.458 62.300 0.123 0.000 1.249 11 V CB -2.435 29.465 31.823 0.127 0.000 1.371 11 V HN 0.230 8.464 8.190 0.074 0.000 0.498 12 T N 2.137 116.773 114.554 0.136 0.000 2.813 12 T HA 0.259 nan 4.350 nan 0.000 0.297 12 T C 0.878 175.671 174.700 0.155 0.000 1.036 12 T CA -0.822 61.361 62.100 0.138 0.000 1.044 12 T CB 1.722 70.643 68.868 0.088 0.000 0.993 12 T HN -0.554 7.752 8.240 0.109 0.000 0.535 13 L N 1.421 122.666 121.223 0.038 0.000 2.010 13 L HA -0.463 nan 4.340 nan 0.000 0.219 13 L C 1.192 178.029 176.870 -0.056 0.000 1.077 13 L CA 4.468 59.137 54.840 -0.285 0.000 0.773 13 L CB -0.300 41.438 42.059 -0.536 0.000 0.892 13 L HN 0.536 8.814 8.230 0.079 0.000 0.436 14 T N -0.561 113.970 114.554 -0.038 0.000 2.564 14 T HA -0.551 nan 4.350 nan 0.000 0.264 14 T C 2.027 176.753 174.700 0.044 0.000 1.100 14 T CA 4.675 66.771 62.100 -0.006 0.000 1.171 14 T CB -0.888 67.980 68.868 0.000 0.000 0.863 14 T HN 0.078 8.286 8.240 -0.053 0.000 0.430 15 R N 0.764 121.315 120.500 0.085 0.000 2.152 15 R HA -0.290 nan 4.340 nan 0.000 0.232 15 R C 1.814 178.195 176.300 0.135 0.000 1.117 15 R CA 2.941 59.096 56.100 0.091 0.000 0.981 15 R CB -0.290 30.073 30.300 0.104 0.000 0.870 15 R HN -0.632 7.607 8.270 0.095 0.089 0.451 16 F N 0.386 120.373 119.950 0.061 0.000 2.084 16 F HA -0.323 nan 4.527 nan 0.000 0.296 16 F C 1.484 177.313 175.800 0.050 0.000 1.111 16 F CA 3.892 61.952 58.000 0.100 0.000 1.224 16 F CB 0.165 39.303 39.000 0.230 0.000 0.991 16 F HN -0.343 8.069 8.300 0.352 0.099 0.471 17 V N -0.238 119.686 119.914 0.016 0.000 2.407 17 V HA -0.557 nan 4.120 nan 0.000 0.248 17 V C 1.761 177.784 176.094 -0.117 0.000 1.055 17 V CA 4.548 66.795 62.300 -0.088 0.000 1.049 17 V CB -0.920 30.885 31.823 -0.030 0.000 0.662 17 V HN 0.365 8.666 8.190 0.185 0.000 0.455 18 M N -0.646 118.913 119.600 -0.069 0.000 2.098 18 M HA -0.428 nan 4.480 nan 0.000 0.262 18 M C 1.496 177.752 176.300 -0.075 0.000 1.072 18 M CA 4.073 59.341 55.300 -0.054 0.000 1.133 18 M CB 0.078 32.664 32.600 -0.023 0.000 1.344 18 M HN 0.544 8.682 8.290 -0.035 0.131 0.414 19 E N -1.745 118.403 120.200 -0.088 0.000 2.068 19 E HA -0.479 nan 4.350 nan 0.000 0.207 19 E C 3.048 179.564 176.600 -0.140 0.000 1.032 19 E CA 2.985 59.324 56.400 -0.101 0.000 0.839 19 E CB -0.919 28.711 29.700 -0.116 0.000 0.758 19 E HN -0.249 8.074 8.360 -0.062 0.000 0.457 20 Q N -0.878 118.776 119.800 -0.243 0.000 2.096 20 Q HA -0.228 nan 4.340 nan 0.000 0.204 20 Q C 2.574 178.508 176.000 -0.111 0.000 0.982 20 Q CA 2.542 58.221 55.803 -0.207 0.000 0.850 20 Q CB -0.377 28.176 28.738 -0.309 0.000 0.901 20 Q HN -0.220 7.838 8.270 -0.352 0.000 0.422 21 G N -3.428 105.320 108.800 -0.088 0.000 2.509 21 G HA2 -0.254 nan 3.960 nan 0.000 0.218 21 G HA3 -0.254 nan 3.960 nan 0.000 0.218 21 G C 0.363 175.246 174.900 -0.028 0.000 1.124 21 G CA 1.164 46.239 45.100 -0.042 0.000 0.776 21 G HN 0.039 8.266 8.290 -0.106 0.000 0.547 22 R N -0.761 119.716 120.500 -0.038 0.000 2.246 22 R HA -0.028 nan 4.340 nan 0.000 0.199 22 R C 0.772 177.060 176.300 -0.021 0.000 0.984 22 R CA 1.911 57.996 56.100 -0.024 0.000 1.015 22 R CB -0.111 30.173 30.300 -0.026 0.000 0.930 22 R HN -0.279 7.799 8.270 -0.056 0.159 0.475 23 K N -1.886 118.496 120.400 -0.030 0.000 2.067 23 K HA -0.124 nan 4.320 nan 0.000 0.203 23 K C 1.285 177.878 176.600 -0.011 0.000 1.048 23 K CA 1.980 58.254 56.287 -0.022 0.000 0.954 23 K CB 0.270 32.751 32.500 -0.032 0.000 0.737 23 K HN -0.596 7.478 8.250 -0.044 0.150 0.444 24 A N -2.285 120.530 122.820 -0.010 0.000 2.248 24 A HA -0.089 nan 4.320 nan 0.000 0.210 24 A C -0.054 177.535 177.584 0.009 0.000 1.174 24 A CA 0.973 53.013 52.037 0.004 0.000 0.750 24 A CB 0.033 19.039 19.000 0.010 0.000 0.780 24 A HN -0.551 7.587 8.150 -0.020 0.000 0.478 25 R N -5.435 115.067 120.500 0.004 0.000 3.422 25 R HA -0.241 nan 4.340 nan 0.000 0.267 25 R C -0.112 176.197 176.300 0.014 0.000 1.074 25 R CA 0.093 56.197 56.100 0.007 0.000 0.718 25 R CB -2.185 28.119 30.300 0.007 0.000 1.157 25 R HN -0.142 7.931 8.270 -0.003 0.196 0.440 26 G N -0.736 108.074 108.800 0.018 0.000 2.606 26 G HA2 0.069 nan 3.960 nan 0.000 0.262 26 G HA3 0.069 nan 3.960 nan 0.000 0.262 26 G C 0.156 175.075 174.900 0.031 0.000 1.394 26 G CA 0.031 45.150 45.100 0.032 0.000 1.044 26 G HN -0.271 8.026 8.290 0.012 0.000 0.553 27 T N -4.386 110.195 114.554 0.046 0.000 3.086 27 T HA 0.154 nan 4.350 nan 0.000 0.250 27 T C 1.360 176.087 174.700 0.045 0.000 1.074 27 T CA 0.034 62.159 62.100 0.041 0.000 0.988 27 T CB -0.283 68.612 68.868 0.044 0.000 0.988 27 T HN 0.412 8.690 8.240 0.064 0.000 0.530 28 G N 1.510 110.338 108.800 0.046 0.000 2.175 28 G HA2 -0.320 nan 3.960 nan 0.000 0.244 28 G HA3 -0.320 nan 3.960 nan 0.000 0.244 28 G C 0.617 175.546 174.900 0.048 0.000 0.982 28 G CA 0.018 45.139 45.100 0.034 0.000 0.641 28 G HN -0.081 8.238 8.290 0.047 0.000 0.527 29 E N 0.481 120.740 120.200 0.100 0.000 2.072 29 E HA -0.352 nan 4.350 nan 0.000 0.191 29 E C 1.140 177.766 176.600 0.043 0.000 0.985 29 E CA 2.470 58.951 56.400 0.136 0.000 0.801 29 E CB -0.058 29.820 29.700 0.297 0.000 0.750 29 E HN -0.253 8.120 8.360 0.120 0.060 0.452 30 M N -1.248 118.338 119.600 -0.023 0.000 2.065 30 M HA -0.304 nan 4.480 nan 0.000 0.259 30 M C 1.615 177.834 176.300 -0.134 0.000 1.071 30 M CA 3.870 59.054 55.300 -0.193 0.000 1.109 30 M CB -0.709 31.791 32.600 -0.165 0.000 1.313 30 M HN 0.031 8.358 8.290 0.062 0.000 0.408 31 T N -0.455 114.052 114.554 -0.079 0.000 2.778 31 T HA -0.351 nan 4.350 nan 0.000 0.269 31 T C 2.287 176.941 174.700 -0.077 0.000 1.050 31 T CA 4.470 66.526 62.100 -0.073 0.000 1.137 31 T CB -0.929 67.913 68.868 -0.043 0.000 0.860 31 T HN 0.381 8.588 8.240 -0.056 0.000 0.468 32 Q N 0.479 120.245 119.800 -0.057 0.000 2.354 32 Q HA -0.064 nan 4.340 nan 0.000 0.203 32 Q C 1.694 177.629 176.000 -0.109 0.000 0.933 32 Q CA 2.190 57.955 55.803 -0.062 0.000 0.901 32 Q CB -0.704 28.025 28.738 -0.015 0.000 1.007 32 Q HN -0.579 7.558 8.270 -0.032 0.113 0.495 33 L N 1.939 123.087 121.223 -0.126 0.000 2.005 33 L HA -0.287 nan 4.340 nan 0.000 0.207 33 L C 1.713 178.440 176.870 -0.239 0.000 1.072 33 L CA 3.540 58.276 54.840 -0.174 0.000 0.744 33 L CB 0.083 42.029 42.059 -0.187 0.000 0.895 33 L HN 0.133 8.175 8.230 -0.110 0.122 0.433 34 L N -2.591 118.487 121.223 -0.242 0.000 2.083 34 L HA -0.518 nan 4.340 nan 0.000 0.209 34 L C 1.995 178.695 176.870 -0.284 0.000 1.083 34 L CA 3.451 58.115 54.840 -0.294 0.000 0.752 34 L CB -0.823 41.090 42.059 -0.243 0.000 0.899 34 L HN 0.123 8.226 8.230 -0.211 0.000 0.433 35 N N -0.566 118.011 118.700 -0.206 0.000 2.120 35 N HA -0.346 nan 4.740 nan 0.000 0.188 35 N C 2.301 177.703 175.510 -0.180 0.000 1.024 35 N CA 3.729 56.678 53.050 -0.168 0.000 0.852 35 N CB 0.126 38.544 38.487 -0.115 0.000 1.003 35 N HN -0.514 7.753 8.380 -0.175 0.008 0.424 36 S N 0.938 116.522 115.700 -0.194 0.000 2.345 36 S HA -0.295 nan 4.470 nan 0.000 0.220 36 S C 2.257 176.714 174.600 -0.240 0.000 1.031 36 S CA 3.371 61.452 58.200 -0.197 0.000 0.996 36 S CB 0.106 63.180 63.200 -0.210 0.000 0.882 36 S HN 0.064 8.074 8.310 -0.189 0.187 0.445 37 L N 2.339 123.371 121.223 -0.318 0.000 2.042 37 L HA -0.328 nan 4.340 nan 0.000 0.210 37 L C 1.206 177.852 176.870 -0.372 0.000 1.076 37 L CA 3.355 57.954 54.840 -0.402 0.000 0.749 37 L CB -0.164 41.549 42.059 -0.576 0.000 0.893 37 L HN 0.156 8.193 8.230 -0.322 0.000 0.432 38 C N -2.556 116.511 119.300 -0.388 0.000 2.419 38 C HA -0.336 nan 4.460 nan 0.000 0.281 38 C C 2.048 176.941 174.990 -0.162 0.000 1.336 38 C CA 4.098 62.864 59.018 -0.420 0.000 1.770 38 C CB -2.374 25.090 27.740 -0.461 0.000 1.929 38 C HN 0.445 8.344 8.230 -0.369 0.109 0.509 39 T N 1.653 116.136 114.554 -0.118 0.000 2.833 39 T HA -0.290 nan 4.350 nan 0.000 0.269 39 T C 1.229 175.900 174.700 -0.048 0.000 1.054 39 T CA 5.001 67.069 62.100 -0.053 0.000 1.135 39 T CB -0.507 68.318 68.868 -0.073 0.000 0.869 39 T HN 0.138 8.176 8.240 -0.156 0.109 0.466 40 A N 0.720 123.486 122.820 -0.090 0.000 1.911 40 A HA 0.008 nan 4.320 nan 0.000 0.212 40 A C 1.585 179.163 177.584 -0.010 0.000 1.189 40 A CA 2.969 54.964 52.037 -0.070 0.000 0.639 40 A CB -0.519 18.413 19.000 -0.114 0.000 0.839 40 A HN -0.425 7.504 8.150 -0.143 0.135 0.449 41 V N 0.109 120.023 119.914 -0.001 0.000 2.332 41 V HA -0.586 nan 4.120 nan 0.000 0.248 41 V C 2.077 178.327 176.094 0.260 0.000 1.055 41 V CA 4.896 67.296 62.300 0.166 0.000 1.038 41 V CB -1.155 30.659 31.823 -0.014 0.000 0.651 41 V HN -0.000 8.128 8.190 -0.102 0.000 0.450 42 K N -1.081 119.459 120.400 0.232 0.000 1.973 42 K HA -0.375 nan 4.320 nan 0.000 0.212 42 K C 2.030 178.672 176.600 0.070 0.000 1.047 42 K CA 3.638 60.050 56.287 0.208 0.000 0.937 42 K CB -0.256 32.356 32.500 0.187 0.000 0.721 42 K HN -0.027 8.326 8.250 0.168 -0.002 0.440 43 A N -1.078 121.755 122.820 0.020 0.000 2.024 43 A HA -0.218 nan 4.320 nan 0.000 0.220 43 A C 2.459 180.001 177.584 -0.070 0.000 1.164 43 A CA 2.805 54.828 52.037 -0.023 0.000 0.643 43 A CB -0.883 18.099 19.000 -0.031 0.000 0.806 43 A HN -0.512 7.652 8.150 0.023 0.000 0.451 44 I N -1.507 118.997 120.570 -0.109 0.000 2.286 44 I HA -0.491 nan 4.170 nan 0.000 0.245 44 I C 1.602 177.482 176.117 -0.396 0.000 1.104 44 I CA 4.039 65.187 61.300 -0.252 0.000 1.397 44 I CB -0.278 37.535 38.000 -0.312 0.000 1.072 44 I HN 0.471 8.620 8.210 -0.057 0.026 0.417 45 S N -0.789 114.721 115.700 -0.316 0.000 2.419 45 S HA -0.337 nan 4.470 nan 0.000 0.233 45 S C 2.435 176.975 174.600 -0.100 0.000 1.016 45 S CA 3.995 62.076 58.200 -0.199 0.000 0.974 45 S CB -0.125 63.157 63.200 0.137 0.000 0.786 45 S HN 0.103 8.255 8.310 -0.131 0.080 0.492 46 T N 3.090 117.597 114.554 -0.078 0.000 2.939 46 T HA -0.045 nan 4.350 nan 0.000 0.254 46 T C 0.982 175.640 174.700 -0.071 0.000 1.041 46 T CA 3.178 65.247 62.100 -0.052 0.000 1.142 46 T CB -0.265 68.584 68.868 -0.033 0.000 0.874 46 T HN -0.542 7.522 8.240 -0.073 0.132 0.452 47 A N 1.040 123.805 122.820 -0.093 0.000 1.896 47 A HA -0.315 nan 4.320 nan 0.000 0.220 47 A C 2.403 179.940 177.584 -0.078 0.000 1.206 47 A CA 3.163 55.149 52.037 -0.084 0.000 0.647 47 A CB -0.929 18.010 19.000 -0.101 0.000 0.828 47 A HN -0.066 7.964 8.150 -0.104 0.057 0.455 48 V N -1.903 117.942 119.914 -0.114 0.000 2.358 48 V HA -0.358 nan 4.120 nan 0.000 0.246 48 V C 2.469 178.537 176.094 -0.043 0.000 1.047 48 V CA 3.817 66.067 62.300 -0.084 0.000 1.035 48 V CB -0.974 30.778 31.823 -0.118 0.000 0.658 48 V HN -0.017 8.063 8.190 -0.171 0.008 0.452 49 R N -0.627 119.851 120.500 -0.038 0.000 2.316 49 R HA -0.230 nan 4.340 nan 0.000 0.232 49 R C 0.545 176.837 176.300 -0.013 0.000 1.137 49 R CA 2.292 58.383 56.100 -0.015 0.000 1.012 49 R CB -0.216 30.077 30.300 -0.012 0.000 0.859 49 R HN -0.204 7.943 8.270 -0.056 0.090 0.474 50 K N -3.814 116.575 120.400 -0.019 0.000 2.734 50 K HA 0.093 nan 4.320 nan 0.000 0.200 50 K C -1.609 174.982 176.600 -0.015 0.000 1.120 50 K CA -1.077 55.202 56.287 -0.014 0.000 1.067 50 K CB 0.865 33.356 32.500 -0.015 0.000 0.771 50 K HN -0.701 7.468 8.250 -0.028 0.064 0.481 51 A N 0.137 122.947 122.820 -0.017 0.000 2.409 51 A HA 0.053 nan 4.320 nan 0.000 0.267 51 A C -0.387 177.193 177.584 -0.007 0.000 1.127 51 A CA 1.123 53.152 52.037 -0.014 0.000 0.795 51 A CB -0.346 18.645 19.000 -0.015 0.000 1.061 51 A HN -0.120 7.925 8.150 -0.018 0.094 0.502 52 G N 3.168 111.964 108.800 -0.005 0.000 2.858 52 G HA2 -0.214 nan 3.960 nan 0.000 0.272 52 G HA3 -0.214 nan 3.960 nan 0.000 0.272 52 G C -1.263 173.635 174.900 -0.003 0.000 1.003 52 G CA -0.494 44.605 45.100 -0.002 0.000 1.241 52 G HN 0.207 8.492 8.290 -0.007 0.000 0.569 53 I N -1.266 119.302 120.570 -0.004 0.000 1.923 53 I HA 0.230 nan 4.170 nan 0.000 0.312 53 I C 0.156 176.269 176.117 -0.007 0.000 3.150 53 I CA 0.746 62.044 61.300 -0.005 0.000 1.064 53 I CB -0.379 37.618 38.000 -0.005 0.000 2.598 53 I HN 0.927 9.134 8.210 -0.004 0.000 0.691 69 Q N -0.462 119.337 119.800 -0.001 0.000 2.391 69 Q HA -0.014 nan 4.340 nan 0.000 0.211 69 Q C 0.122 176.122 176.000 0.000 0.000 0.908 69 Q CA 0.642 56.445 55.803 -0.001 0.000 0.920 69 Q CB 0.536 29.274 28.738 -0.001 0.000 1.056 69 Q HN -0.068 8.202 8.270 -0.001 0.000 0.523 70 V N -0.759 119.156 119.914 0.001 0.000 2.515 70 V HA -0.150 nan 4.120 nan 0.000 0.250 70 V C -0.263 175.832 176.094 0.002 0.000 1.058 70 V CA 1.417 63.718 62.300 0.002 0.000 1.064 70 V CB 0.302 32.126 31.823 0.001 0.000 0.675 70 V HN -0.318 7.872 8.190 0.000 0.000 0.461 71 K N -2.135 118.265 120.400 0.001 0.000 2.565 71 K HA 0.125 nan 4.320 nan 0.000 0.251 71 K C -1.713 174.887 176.600 -0.001 0.000 0.956 71 K CA 0.024 56.312 56.287 0.001 0.000 0.809 71 K CB 1.823 34.324 32.500 0.001 0.000 1.267 71 K HN -0.763 7.468 8.250 -0.000 0.019 0.438 72 K N 5.613 126.013 120.400 -0.001 0.000 2.757 72 K HA 0.120 nan 4.320 nan 0.000 0.201 72 K C 0.961 177.559 176.600 -0.004 0.000 1.495 72 K CA 0.842 57.127 56.287 -0.003 0.000 1.090 72 K CB 0.861 33.359 32.500 -0.004 0.000 1.796 72 K HN 0.287 8.537 8.250 -0.000 0.000 0.523 73 L N 0.634 121.854 121.223 -0.006 0.000 2.137 73 L HA -0.376 nan 4.340 nan 0.000 0.213 73 L C 0.809 177.677 176.870 -0.004 0.000 1.085 73 L CA 2.902 57.736 54.840 -0.010 0.000 0.760 73 L CB -0.421 41.630 42.059 -0.013 0.000 0.893 73 L HN -0.003 8.224 8.230 -0.005 0.000 0.434 74 D N -1.051 119.351 120.400 0.004 0.000 2.084 74 D HA -0.354 nan 4.640 nan 0.000 0.194 74 D C 2.310 178.617 176.300 0.012 0.000 0.990 74 D CA 3.848 57.854 54.000 0.011 0.000 0.826 74 D CB -0.868 39.937 40.800 0.008 0.000 0.971 74 D HN -0.003 8.370 8.370 0.004 0.000 0.453 75 V N 0.642 120.560 119.914 0.006 0.000 2.255 75 V HA -0.384 nan 4.120 nan 0.000 0.247 75 V C 1.876 177.977 176.094 0.010 0.000 1.051 75 V CA 3.898 66.202 62.300 0.007 0.000 1.018 75 V CB -0.571 31.254 31.823 0.002 0.000 0.641 75 V HN -0.318 7.790 8.190 0.002 0.083 0.445 76 L N -1.911 119.313 121.223 0.002 0.000 2.043 76 L HA -0.562 nan 4.340 nan 0.000 0.212 76 L C 1.695 178.564 176.870 -0.003 0.000 1.075 76 L CA 3.903 58.741 54.840 -0.004 0.000 0.752 76 L CB -0.162 41.889 42.059 -0.013 0.000 0.891 76 L HN -0.131 8.099 8.230 -0.001 0.000 0.432 77 S N -0.560 115.142 115.700 0.003 0.000 2.343 77 S HA -0.488 nan 4.470 nan 0.000 0.219 77 S C 1.757 176.385 174.600 0.048 0.000 1.033 77 S CA 4.629 62.837 58.200 0.014 0.000 1.014 77 S CB -0.568 62.650 63.200 0.030 0.000 0.915 77 S HN -0.387 7.923 8.310 0.002 0.001 0.435 78 N N 0.564 119.309 118.700 0.076 0.000 2.192 78 N HA -0.373 nan 4.740 nan 0.000 0.188 78 N C 1.822 177.386 175.510 0.089 0.000 1.013 78 N CA 3.157 56.289 53.050 0.136 0.000 0.863 78 N CB 0.126 38.669 38.487 0.093 0.000 0.990 78 N HN -0.050 8.299 8.380 0.053 0.063 0.430 79 D N 0.606 121.028 120.400 0.036 0.000 2.137 79 D HA -0.174 nan 4.640 nan 0.000 0.202 79 D C 2.269 178.561 176.300 -0.014 0.000 0.970 79 D CA 3.737 57.745 54.000 0.014 0.000 0.837 79 D CB -0.068 40.734 40.800 0.003 0.000 0.981 79 D HN 0.126 8.432 8.370 0.027 0.080 0.475 80 L N 0.348 121.558 121.223 -0.022 0.000 2.042 80 L HA -0.407 nan 4.340 nan 0.000 0.210 80 L C 2.074 178.892 176.870 -0.086 0.000 1.076 80 L CA 3.558 58.369 54.840 -0.049 0.000 0.749 80 L CB 0.085 42.118 42.059 -0.044 0.000 0.893 80 L HN 0.104 8.328 8.230 -0.010 0.000 0.432 81 V N -0.604 119.253 119.914 -0.094 0.000 2.453 81 V HA -0.420 nan 4.120 nan 0.000 0.247 81 V C 2.081 178.009 176.094 -0.277 0.000 1.048 81 V CA 4.405 66.570 62.300 -0.225 0.000 1.049 81 V CB -0.508 31.143 31.823 -0.287 0.000 0.672 81 V HN 0.060 8.228 8.190 -0.036 0.000 0.457 82 I N 0.287 120.773 120.570 -0.139 0.000 2.142 82 I HA -0.677 nan 4.170 nan 0.000 0.240 82 I C 1.547 177.591 176.117 -0.120 0.000 1.078 82 I CA 4.638 65.873 61.300 -0.108 0.000 1.343 82 I CB -0.420 37.588 38.000 0.014 0.000 1.046 82 I HN 0.224 8.412 8.210 -0.037 0.000 0.405 83 N N -0.308 118.337 118.700 -0.092 0.000 2.061 83 N HA -0.363 nan 4.740 nan 0.000 0.193 83 N C 2.601 178.032 175.510 -0.131 0.000 1.030 83 N CA 3.506 56.500 53.050 -0.094 0.000 0.856 83 N CB -0.453 37.990 38.487 -0.073 0.000 1.023 83 N HN -0.074 8.266 8.380 -0.068 0.000 0.424 84 V N 0.797 120.621 119.914 -0.150 0.000 2.407 84 V HA -0.318 nan 4.120 nan 0.000 0.248 84 V C 1.661 177.628 176.094 -0.212 0.000 1.055 84 V CA 4.031 66.226 62.300 -0.174 0.000 1.049 84 V CB -0.473 31.244 31.823 -0.177 0.000 0.662 84 V HN -0.313 7.791 8.190 -0.143 0.000 0.455 85 L N -2.651 118.431 121.223 -0.234 0.000 2.240 85 L HA -0.332 nan 4.340 nan 0.000 0.211 85 L C 2.046 178.799 176.870 -0.195 0.000 1.106 85 L CA 2.589 57.288 54.840 -0.235 0.000 0.793 85 L CB -0.376 41.513 42.059 -0.283 0.000 0.927 85 L HN -0.115 7.869 8.230 -0.242 0.101 0.446 86 K N -1.976 118.320 120.400 -0.174 0.000 2.288 86 K HA -0.288 nan 4.320 nan 0.000 0.201 86 K C 0.780 177.208 176.600 -0.286 0.000 1.048 86 K CA 2.547 58.736 56.287 -0.162 0.000 0.956 86 K CB -0.183 32.254 32.500 -0.105 0.000 0.746 86 K HN 0.153 8.218 8.250 -0.163 0.087 0.461 87 S N -3.334 112.160 115.700 -0.343 0.000 2.446 87 S HA -0.051 nan 4.470 nan 0.000 0.225 87 S C -0.516 173.579 174.600 -0.842 0.000 1.016 87 S CA 1.414 59.303 58.200 -0.519 0.000 0.943 87 S CB 0.488 63.500 63.200 -0.313 0.000 0.786 87 S HN -0.528 7.565 8.310 -0.270 0.054 0.508 88 S N 2.842 118.231 115.700 -0.518 0.000 2.505 88 S HA -0.039 nan 4.470 nan 0.000 0.276 88 S C -0.904 173.408 174.600 -0.479 0.000 1.274 88 S CA -0.372 57.573 58.200 -0.425 0.000 1.053 88 S CB 0.175 63.256 63.200 -0.199 0.000 0.919 88 S HN -0.908 7.165 8.310 -0.364 0.019 0.490 89 F N 5.177 125.120 119.950 -0.012 0.000 2.434 89 F HA -0.100 nan 4.527 nan 0.000 0.358 89 F C -0.101 175.707 175.800 0.013 0.000 1.136 89 F CA 0.389 58.387 58.000 -0.002 0.000 1.157 89 F CB -0.237 38.760 39.000 -0.004 0.000 1.167 89 F HN 0.087 8.196 8.300 -0.318 0.000 0.539 90 A N 2.542 125.423 122.820 0.102 0.000 2.408 90 A HA 0.026 nan 4.320 nan 0.000 0.195 90 A C -2.001 175.673 177.584 0.149 0.000 2.215 90 A CA 0.639 52.757 52.037 0.134 0.000 1.224 90 A CB 1.389 20.461 19.000 0.120 0.000 0.924 90 A HN 0.042 8.226 8.150 0.057 0.000 0.450 91 T N -1.702 112.901 114.554 0.082 0.000 2.901 91 T HA 0.745 nan 4.350 nan 0.000 0.293 91 T C -1.246 173.487 174.700 0.055 0.000 1.084 91 T CA -1.263 60.885 62.100 0.080 0.000 1.008 91 T CB 2.987 71.871 68.868 0.027 0.000 1.170 91 T HN -0.431 7.846 8.240 0.060 0.000 0.509 92 C N 0.473 119.807 119.300 0.057 0.000 4.263 92 C HA 0.545 nan 4.460 nan 0.000 0.563 92 C C -1.398 173.624 174.990 0.054 0.000 1.346 92 C CA 0.417 59.463 59.018 0.046 0.000 2.528 92 C CB 1.900 29.658 27.740 0.030 0.000 3.692 92 C HN 0.594 8.870 8.230 0.077 0.000 0.515 93 V N 1.311 121.270 119.914 0.074 0.000 2.769 93 V HA 0.748 nan 4.120 nan 0.000 0.312 93 V C -2.403 173.759 176.094 0.113 0.000 1.061 93 V CA -0.780 61.570 62.300 0.084 0.000 0.931 93 V CB 2.842 34.719 31.823 0.089 0.000 1.010 93 V HN -0.650 7.593 8.190 0.088 0.000 0.433 94 L N 3.985 125.286 121.223 0.131 0.000 2.406 94 L HA 0.689 nan 4.340 nan 0.000 0.272 94 L C -1.551 175.439 176.870 0.199 0.000 0.980 94 L CA -0.883 54.088 54.840 0.220 0.000 0.831 94 L CB 2.922 45.111 42.059 0.217 0.000 1.253 94 L HN 0.296 8.591 8.230 0.109 0.000 0.406 95 V N 5.608 125.616 119.914 0.156 0.000 2.398 95 V HA 0.448 nan 4.120 nan 0.000 0.286 95 V C -1.270 174.638 176.094 -0.310 0.000 1.026 95 V CA -0.689 61.611 62.300 -0.000 0.000 0.868 95 V CB 1.936 33.795 31.823 0.060 0.000 0.982 95 V HN 0.276 8.605 8.190 0.231 0.000 0.443 96 T N 6.320 120.644 114.554 -0.382 0.000 2.907 96 T HA 0.464 nan 4.350 nan 0.000 0.292 96 T C -0.309 173.983 174.700 -0.680 0.000 1.043 96 T CA -1.036 60.580 62.100 -0.807 0.000 1.003 96 T CB 3.265 71.811 68.868 -0.536 0.000 1.084 96 T HN -0.103 8.036 8.240 -0.169 0.000 0.483 97 E N 3.376 123.038 120.200 -0.897 0.000 2.070 97 E HA -0.427 nan 4.350 nan 0.000 0.197 97 E C 0.929 177.413 176.600 -0.193 0.000 1.004 97 E CA 3.455 59.532 56.400 -0.537 0.000 0.805 97 E CB 0.011 29.487 29.700 -0.372 0.000 0.744 97 E HN 0.108 7.825 8.360 -1.072 0.000 0.451 98 E N -1.191 118.899 120.200 -0.183 0.000 2.028 98 E HA -0.191 nan 4.350 nan 0.000 0.191 98 E C 0.371 176.940 176.600 -0.051 0.000 0.988 98 E CA 2.122 58.466 56.400 -0.094 0.000 0.799 98 E CB -0.177 29.484 29.700 -0.064 0.000 0.755 98 E HN 0.068 8.292 8.360 -0.227 0.000 0.447 99 D N -2.026 118.357 120.400 -0.029 0.000 2.372 99 D HA 0.034 nan 4.640 nan 0.000 0.243 99 D C -0.287 176.059 176.300 0.077 0.000 1.121 99 D CA 0.188 54.200 54.000 0.020 0.000 0.898 99 D CB 1.254 42.070 40.800 0.028 0.000 1.202 99 D HN -0.103 8.227 8.370 -0.067 0.000 0.428 100 K N 0.659 121.095 120.400 0.060 0.000 2.034 100 K HA -0.405 nan 4.320 nan 0.000 0.214 100 K C -0.457 176.240 176.600 0.161 0.000 1.051 100 K CA 1.777 58.113 56.287 0.082 0.000 0.931 100 K CB 0.153 32.681 32.500 0.047 0.000 0.715 100 K HN 0.424 8.696 8.250 0.037 0.000 0.446 101 N N -3.724 115.043 118.700 0.112 0.000 3.157 101 N HA -0.014 nan 4.740 nan 0.000 0.291 101 N C -1.788 173.757 175.510 0.060 0.000 1.515 101 N CA -1.300 51.804 53.050 0.090 0.000 0.807 101 N CB 1.278 39.801 38.487 0.060 0.000 1.672 101 N HN -0.702 7.728 8.380 0.083 0.000 0.592 102 A N -1.113 121.731 122.820 0.039 0.000 2.520 102 A HA 0.019 nan 4.320 nan 0.000 0.235 102 A C -0.358 177.257 177.584 0.052 0.000 1.065 102 A CA 0.859 52.922 52.037 0.043 0.000 0.764 102 A CB 0.404 19.428 19.000 0.040 0.000 1.002 102 A HN 0.196 8.365 8.150 0.032 0.000 0.502 103 I N 2.301 122.910 120.570 0.065 0.000 2.331 103 I HA 0.060 nan 4.170 nan 0.000 0.292 103 I C -1.257 174.893 176.117 0.055 0.000 0.998 103 I CA -0.146 61.190 61.300 0.060 0.000 1.267 103 I CB 1.776 39.819 38.000 0.073 0.000 1.386 103 I HN 0.443 8.701 8.210 0.080 0.000 0.476 104 I N 6.983 127.578 120.570 0.042 0.000 2.330 104 I HA 0.211 nan 4.170 nan 0.000 0.289 104 I C -0.488 175.649 176.117 0.034 0.000 1.001 104 I CA -1.890 59.433 61.300 0.038 0.000 1.193 104 I CB -0.185 37.834 38.000 0.031 0.000 1.345 104 I HN -0.043 8.190 8.210 0.038 0.000 0.461 105 V N 8.911 128.846 119.914 0.035 0.000 2.585 105 V HA -0.061 nan 4.120 nan 0.000 0.296 105 V C 0.220 176.334 176.094 0.035 0.000 1.035 105 V CA 0.561 62.880 62.300 0.031 0.000 1.084 105 V CB 0.428 32.270 31.823 0.031 0.000 0.953 105 V HN 0.730 8.839 8.190 0.039 0.104 0.483 106 E N 7.212 127.434 120.200 0.036 0.000 2.452 106 E HA 0.007 nan 4.350 nan 0.000 0.261 106 E C -0.467 176.161 176.600 0.047 0.000 0.987 106 E CA -1.334 55.088 56.400 0.038 0.000 0.926 106 E CB -0.750 28.974 29.700 0.039 0.000 0.934 106 E HN 0.197 8.576 8.360 0.032 0.000 0.452 107 P HA -0.260 nan 4.420 nan 0.000 0.217 107 P C 1.309 178.635 177.300 0.044 0.000 1.148 107 P CA 2.728 65.848 63.100 0.033 0.000 0.828 107 P CB 0.012 31.724 31.700 0.020 0.000 0.783 108 E N -0.138 120.093 120.200 0.051 0.000 2.051 108 E HA -0.204 nan 4.350 nan 0.000 0.192 108 E C 1.253 177.943 176.600 0.150 0.000 0.991 108 E CA 2.460 58.897 56.400 0.062 0.000 0.799 108 E CB -1.177 28.558 29.700 0.058 0.000 0.748 108 E HN 0.631 8.996 8.360 0.045 0.022 0.449 109 K N -2.155 118.375 120.400 0.217 0.000 2.437 109 K HA 0.088 nan 4.320 nan 0.000 0.198 109 K C -0.853 175.902 176.600 0.258 0.000 1.024 109 K CA -0.854 55.670 56.287 0.395 0.000 1.148 109 K CB 0.281 32.881 32.500 0.167 0.000 0.860 109 K HN -0.412 7.923 8.250 0.141 0.000 0.515 110 R N -1.373 119.223 120.500 0.161 0.000 2.774 110 R HA -0.120 nan 4.340 nan 0.000 0.269 110 R C 0.223 176.590 176.300 0.112 0.000 1.068 110 R CA 0.976 57.138 56.100 0.104 0.000 1.180 110 R CB 0.797 31.132 30.300 0.059 0.000 1.077 110 R HN -0.890 7.391 8.270 0.135 0.070 0.513 111 G N -1.010 107.832 108.800 0.069 0.000 2.606 111 G HA2 0.243 nan 3.960 nan 0.000 0.300 111 G HA3 0.243 nan 3.960 nan 0.000 0.300 111 G C -1.786 173.095 174.900 -0.031 0.000 1.360 111 G CA 0.097 45.224 45.100 0.046 0.000 0.783 111 G HN -0.289 7.947 8.290 0.052 0.086 0.484 112 K N -2.128 118.186 120.400 -0.144 0.000 2.418 112 K HA 0.021 nan 4.320 nan 0.000 0.195 112 K C -0.542 175.778 176.600 -0.467 0.000 1.035 112 K CA 1.195 57.292 56.287 -0.317 0.000 1.003 112 K CB 0.897 33.136 32.500 -0.434 0.000 0.793 112 K HN 0.371 8.922 8.250 -0.113 -0.369 0.494 113 Y N -1.347 118.974 120.300 0.035 0.000 2.316 113 Y HA 0.231 nan 4.550 nan 0.000 0.324 113 Y C -1.225 174.709 175.900 0.057 0.000 1.267 113 Y CA 0.349 58.475 58.100 0.044 0.000 1.311 113 Y CB 1.634 40.107 38.460 0.020 0.000 1.267 113 Y HN -0.310 7.919 8.280 -0.024 0.037 0.516 114 V N 0.459 120.538 119.914 0.274 0.000 2.407 114 V HA 0.470 nan 4.120 nan 0.000 0.291 114 V C -1.689 174.511 176.094 0.176 0.000 1.018 114 V CA -0.670 61.760 62.300 0.216 0.000 0.842 114 V CB 1.254 33.239 31.823 0.270 0.000 0.996 114 V HN 0.697 9.027 8.190 0.386 0.092 0.426 115 V N 7.148 127.158 119.914 0.160 0.000 2.495 115 V HA 0.665 nan 4.120 nan 0.000 0.298 115 V C -1.409 174.854 176.094 0.282 0.000 1.031 115 V CA -1.606 60.792 62.300 0.164 0.000 0.871 115 V CB 2.699 34.588 31.823 0.109 0.000 0.988 115 V HN -0.063 8.226 8.190 0.165 0.000 0.432 116 C N 6.745 126.188 119.300 0.238 0.000 2.417 116 C HA 1.035 nan 4.460 nan 0.000 0.324 116 C C -1.618 173.568 174.990 0.327 0.000 1.240 116 C CA -1.907 57.257 59.018 0.243 0.000 1.632 116 C CB 0.914 28.771 27.740 0.195 0.000 2.241 116 C HN 0.448 8.757 8.230 0.132 0.000 0.499 117 F N 0.200 120.191 119.950 0.069 0.000 2.654 117 F HA 0.657 nan 4.527 nan 0.000 0.308 117 F C -3.062 172.679 175.800 -0.098 0.000 1.108 117 F CA -2.077 55.966 58.000 0.072 0.000 0.957 117 F CB 2.405 41.455 39.000 0.083 0.000 1.309 117 F HN 0.419 8.359 8.300 -0.599 0.000 0.446 118 D N 0.580 120.960 120.400 -0.034 0.000 2.308 118 D HA 0.562 nan 4.640 nan 0.000 0.242 118 D C -1.597 174.775 176.300 0.119 0.000 1.059 118 D CA -3.440 50.482 54.000 -0.130 0.000 0.830 118 D CB 3.377 44.197 40.800 0.032 0.000 1.161 118 D HN 0.453 8.833 8.370 0.194 0.107 0.494 119 P HA 0.129 nan 4.420 nan 0.000 0.220 119 P C -2.008 175.403 177.300 0.185 0.000 1.154 119 P CA 1.236 64.471 63.100 0.226 0.000 0.837 119 P CB 0.935 32.764 31.700 0.215 0.000 0.815 120 L N -3.076 118.224 121.223 0.129 0.000 2.489 120 L HA 0.345 nan 4.340 nan 0.000 0.257 120 L C -2.772 174.165 176.870 0.111 0.000 1.215 120 L CA -0.444 54.483 54.840 0.146 0.000 0.915 120 L CB 1.833 43.949 42.059 0.095 0.000 1.146 120 L HN -0.765 7.515 8.230 0.083 0.000 0.494 121 D N 6.105 126.577 120.400 0.119 0.000 2.358 121 D HA 0.062 nan 4.640 nan 0.000 0.258 121 D C 0.238 176.584 176.300 0.076 0.000 1.223 121 D CA 0.764 54.814 54.000 0.084 0.000 0.886 121 D CB 0.748 41.589 40.800 0.069 0.000 1.120 121 D HN 0.697 9.155 8.370 0.147 0.000 0.482 122 G N 5.099 113.938 108.800 0.065 0.000 2.131 122 G HA2 -0.431 nan 3.960 nan 0.000 0.223 122 G HA3 -0.431 nan 3.960 nan 0.000 0.223 122 G C 0.510 175.445 174.900 0.058 0.000 0.990 122 G CA 0.422 45.557 45.100 0.058 0.000 0.671 122 G HN 0.068 8.396 8.290 0.063 0.000 0.521 123 S N 0.667 116.403 115.700 0.059 0.000 2.407 123 S HA -0.380 nan 4.470 nan 0.000 0.244 123 S C 1.051 175.673 174.600 0.036 0.000 1.077 123 S CA 3.033 61.262 58.200 0.048 0.000 1.159 123 S CB -0.114 63.110 63.200 0.039 0.000 1.045 123 S HN 0.077 8.310 8.310 0.063 0.115 0.438 124 S N 2.008 117.728 115.700 0.034 0.000 2.912 124 S HA 0.176 nan 4.470 nan 0.000 0.184 124 S C -1.300 173.320 174.600 0.033 0.000 1.390 124 S CA 0.388 58.605 58.200 0.029 0.000 1.088 124 S CB -0.066 63.148 63.200 0.023 0.000 1.284 124 S HN -0.104 8.228 8.310 0.036 0.000 0.502 125 N N 2.019 120.740 118.700 0.035 0.000 2.605 125 N HA 0.109 nan 4.740 nan 0.000 0.265 125 N C -1.857 173.672 175.510 0.033 0.000 1.625 125 N CA 0.699 53.770 53.050 0.035 0.000 0.862 125 N CB 1.357 39.867 38.487 0.039 0.000 1.415 125 N HN -0.440 7.875 8.380 0.036 0.087 0.513 126 I N -7.050 113.538 120.570 0.030 0.000 3.658 126 I HA 0.480 nan 4.170 nan 0.000 0.328 126 I C -1.573 174.558 176.117 0.023 0.000 1.567 126 I CA -0.593 60.724 61.300 0.029 0.000 1.078 126 I CB 0.678 38.696 38.000 0.030 0.000 1.267 126 I HN -0.149 8.078 8.210 0.027 0.000 0.495 127 D N -0.621 119.791 120.400 0.021 0.000 2.457 127 D HA -0.035 nan 4.640 nan 0.000 0.254 127 D C 0.759 177.070 176.300 0.018 0.000 1.097 127 D CA 0.738 54.748 54.000 0.017 0.000 0.870 127 D CB 0.504 41.313 40.800 0.016 0.000 1.253 127 D HN 0.031 8.415 8.370 0.023 0.000 0.500 128 C N -2.334 116.979 119.300 0.021 0.000 2.539 128 C HA 0.169 nan 4.460 nan 0.000 0.271 128 C C 0.728 175.731 174.990 0.022 0.000 1.412 128 C CA -0.056 58.975 59.018 0.021 0.000 1.729 128 C CB -1.616 26.138 27.740 0.024 0.000 1.739 128 C HN -0.133 8.110 8.230 0.022 0.000 0.570 129 L N -4.327 116.910 121.223 0.023 0.000 4.040 129 L HA -0.393 nan 4.340 nan 0.000 0.410 129 L C -0.990 175.897 176.870 0.029 0.000 1.187 129 L CA 0.319 55.174 54.840 0.025 0.000 0.956 129 L CB -1.840 40.232 42.059 0.021 0.000 2.022 129 L HN -0.229 7.967 8.230 0.023 0.048 0.897 130 V N -2.113 117.819 119.914 0.030 0.000 3.170 130 V HA 0.080 nan 4.120 nan 0.000 0.309 130 V C -0.188 175.931 176.094 0.042 0.000 1.071 130 V CA -1.307 61.011 62.300 0.029 0.000 1.063 130 V CB 1.622 33.455 31.823 0.018 0.000 1.123 130 V HN -0.333 7.875 8.190 0.030 0.000 0.464 131 S N 1.626 117.349 115.700 0.038 0.000 2.558 131 S HA 0.023 nan 4.470 nan 0.000 0.288 131 S C -1.381 173.255 174.600 0.059 0.000 1.318 131 S CA 1.381 59.612 58.200 0.053 0.000 1.056 131 S CB 0.468 63.683 63.200 0.025 0.000 0.853 131 S HN 0.010 8.337 8.310 0.028 0.000 0.505 132 I N -4.171 116.467 120.570 0.114 0.000 3.466 132 I HA 0.842 nan 4.170 nan 0.000 0.311 132 I C -1.609 174.614 176.117 0.176 0.000 1.155 132 I CA -2.184 59.198 61.300 0.136 0.000 0.959 132 I CB 3.947 42.049 38.000 0.170 0.000 1.332 132 I HN -0.500 7.807 8.210 0.162 0.000 0.483 133 G N -2.545 106.374 108.800 0.198 0.000 2.488 133 G HA2 0.369 nan 3.960 nan 0.000 0.301 133 G HA3 0.369 nan 3.960 nan 0.000 0.301 133 G C -2.881 172.145 174.900 0.210 0.000 1.339 133 G CA 0.295 45.433 45.100 0.063 0.000 0.803 133 G HN -0.460 7.938 8.290 0.180 0.000 0.482 134 T N 1.709 116.364 114.554 0.168 0.000 2.807 134 T HA 0.752 nan 4.350 nan 0.000 0.279 134 T C -1.189 173.676 174.700 0.275 0.000 0.993 134 T CA -0.212 62.051 62.100 0.272 0.000 0.970 134 T CB 1.263 70.326 68.868 0.325 0.000 0.950 134 T HN -0.027 8.198 8.240 -0.025 0.000 0.441 135 I N 4.993 125.726 120.570 0.270 0.000 2.603 135 I HA 0.936 nan 4.170 nan 0.000 0.300 135 I C -2.001 174.299 176.117 0.306 0.000 1.017 135 I CA -1.356 60.076 61.300 0.221 0.000 1.098 135 I CB 3.235 41.304 38.000 0.116 0.000 1.279 135 I HN 0.494 8.856 8.210 0.252 0.000 0.437 136 F N 1.453 121.469 119.950 0.111 0.000 2.631 136 F HA 0.891 nan 4.527 nan 0.000 0.308 136 F C -2.188 173.608 175.800 -0.006 0.000 1.097 136 F CA -2.335 55.721 58.000 0.093 0.000 0.952 136 F CB 2.913 41.945 39.000 0.053 0.000 1.307 136 F HN 0.173 8.200 8.300 -0.454 0.000 0.450 137 G N -1.361 107.443 108.800 0.006 0.000 2.638 137 G HA2 0.750 nan 3.960 nan 0.000 0.302 137 G HA3 0.750 nan 3.960 nan 0.000 0.302 137 G C -2.875 171.904 174.900 -0.201 0.000 1.365 137 G CA -1.019 43.949 45.100 -0.221 0.000 0.987 137 G HN 0.744 9.126 8.290 0.154 0.000 0.495 138 I N 2.634 123.049 120.570 -0.259 0.000 2.410 138 I HA 0.660 nan 4.170 nan 0.000 0.286 138 I C -1.646 174.396 176.117 -0.126 0.000 1.009 138 I CA -1.042 60.171 61.300 -0.144 0.000 1.111 138 I CB 1.898 39.851 38.000 -0.078 0.000 1.262 138 I HN 0.823 8.834 8.210 -0.331 0.000 0.443 139 Y N 6.233 126.614 120.300 0.135 0.000 2.545 139 Y HA 0.396 nan 4.550 nan 0.000 0.324 139 Y C -1.235 174.811 175.900 0.243 0.000 1.220 139 Y CA -2.308 55.873 58.100 0.135 0.000 1.290 139 Y CB 2.309 40.815 38.460 0.076 0.000 1.355 139 Y HN 1.058 9.223 8.280 -0.022 0.101 0.516 140 R N -0.267 120.425 120.500 0.319 0.000 2.562 140 R HA 0.508 nan 4.340 nan 0.000 0.298 140 R C -1.483 174.820 176.300 0.005 0.000 0.961 140 R CA -1.338 54.789 56.100 0.045 0.000 0.881 140 R CB 2.358 32.696 30.300 0.063 0.000 1.159 140 R HN 0.382 8.848 8.270 0.328 0.000 0.450 141 K N 6.428 126.785 120.400 -0.073 0.000 2.267 141 K HA 0.047 nan 4.320 nan 0.000 0.282 141 K C -0.782 175.786 176.600 -0.053 0.000 1.078 141 K CA -0.047 56.216 56.287 -0.041 0.000 0.903 141 K CB 0.154 32.630 32.500 -0.039 0.000 1.111 141 K HN 0.260 8.410 8.250 -0.167 0.000 0.475 142 N N 4.096 122.771 118.700 -0.041 0.000 2.322 142 N HA 0.005 nan 4.740 nan 0.000 0.181 142 N C -0.336 175.155 175.510 -0.032 0.000 1.088 142 N CA 0.517 53.544 53.050 -0.037 0.000 0.885 142 N CB 0.518 38.987 38.487 -0.031 0.000 1.013 142 N HN 0.656 9.011 8.380 -0.042 0.000 0.472 143 S N 0.210 115.892 115.700 -0.031 0.000 2.634 143 S HA 0.245 nan 4.470 nan 0.000 0.261 143 S C 0.542 175.128 174.600 -0.023 0.000 1.271 143 S CA -0.817 57.368 58.200 -0.025 0.000 0.985 143 S CB 1.434 64.620 63.200 -0.023 0.000 0.968 143 S HN -0.541 7.749 8.310 -0.033 0.000 0.568 144 T N -1.673 112.870 114.554 -0.018 0.000 5.193 144 T HA -0.040 nan 4.350 nan 0.000 0.380 144 T C 0.607 175.299 174.700 -0.014 0.000 1.047 144 T CA 0.189 62.280 62.100 -0.016 0.000 0.901 144 T CB 0.032 68.892 68.868 -0.013 0.000 1.613 144 T HN 0.090 8.320 8.240 -0.017 0.000 0.435 145 D N -0.586 119.808 120.400 -0.010 0.000 2.425 145 D HA 0.081 nan 4.640 nan 0.000 0.274 145 D C 0.829 177.124 176.300 -0.007 0.000 1.242 145 D CA 0.100 54.095 54.000 -0.008 0.000 1.060 145 D CB 1.025 41.822 40.800 -0.005 0.000 1.112 145 D HN -0.064 8.300 8.370 -0.010 0.000 0.561 146 E N -3.242 116.956 120.200 -0.004 0.000 1.974 146 E HA 0.095 nan 4.350 nan 0.000 0.196 146 E C -1.313 175.288 176.600 0.001 0.000 0.972 146 E CA 0.283 56.681 56.400 -0.003 0.000 1.303 146 E CB -0.365 29.333 29.700 -0.004 0.000 3.584 146 E HN 0.221 8.579 8.360 -0.003 0.000 0.907 147 P HA -0.139 nan 4.420 nan 0.000 0.214 147 P C -1.725 175.576 177.300 0.002 0.000 1.169 147 P CA 1.833 64.935 63.100 0.002 0.000 0.908 147 P CB 0.137 31.840 31.700 0.006 0.000 0.791 148 S N -7.251 108.453 115.700 0.006 0.000 2.277 148 S HA 0.132 nan 4.470 nan 0.000 0.230 148 S C -1.546 173.062 174.600 0.014 0.000 0.893 148 S CA -0.358 57.847 58.200 0.007 0.000 1.044 148 S CB 1.033 64.238 63.200 0.008 0.000 1.252 148 S HN -0.498 7.818 8.310 0.009 0.000 0.393 149 E N 4.597 124.805 120.200 0.012 0.000 2.639 149 E HA 0.389 nan 4.350 nan 0.000 0.219 149 E C -0.043 176.570 176.600 0.021 0.000 0.800 149 E CA -2.154 54.256 56.400 0.018 0.000 1.002 149 E CB 2.421 32.129 29.700 0.013 0.000 1.621 149 E HN -0.415 8.183 8.360 0.007 -0.234 0.396 150 K N -1.113 119.300 120.400 0.021 0.000 2.280 150 K HA -0.271 nan 4.320 nan 0.000 0.202 150 K C 1.745 178.350 176.600 0.009 0.000 1.047 150 K CA 2.797 59.096 56.287 0.021 0.000 0.942 150 K CB -0.533 31.974 32.500 0.013 0.000 0.739 150 K HN 0.517 8.779 8.250 0.020 0.000 0.457 151 D N 0.419 120.818 120.400 -0.000 0.000 2.263 151 D HA -0.205 nan 4.640 nan 0.000 0.208 151 D C 1.015 177.299 176.300 -0.027 0.000 0.971 151 D CA 2.439 56.431 54.000 -0.015 0.000 0.867 151 D CB -1.148 39.643 40.800 -0.014 0.000 0.929 151 D HN 0.169 8.505 8.370 0.002 0.035 0.492 152 A N -2.267 120.545 122.820 -0.013 0.000 2.248 152 A HA -0.101 nan 4.320 nan 0.000 0.210 152 A C 0.474 178.033 177.584 -0.041 0.000 1.174 152 A CA 1.158 53.182 52.037 -0.022 0.000 0.750 152 A CB -0.133 18.874 19.000 0.011 0.000 0.780 152 A HN -0.636 7.483 8.150 0.001 0.031 0.478 153 L N -3.245 117.968 121.223 -0.017 0.000 2.709 153 L HA 0.262 nan 4.340 nan 0.000 0.236 153 L C -0.652 176.185 176.870 -0.055 0.000 1.266 153 L CA -0.498 54.333 54.840 -0.014 0.000 0.987 153 L CB -1.232 40.883 42.059 0.094 0.000 1.306 153 L HN -0.264 7.770 8.230 0.000 0.196 0.467 154 Q N 1.947 121.671 119.800 -0.127 0.000 2.363 154 Q HA 0.234 nan 4.340 nan 0.000 0.192 154 Q C -1.555 174.314 176.000 -0.219 0.000 0.994 154 Q CA -0.247 55.486 55.803 -0.116 0.000 0.848 154 Q CB -0.363 28.315 28.738 -0.100 0.000 0.987 154 Q HN -0.305 7.784 8.270 -0.154 0.088 0.559 155 P HA -0.291 nan 4.420 nan 0.000 0.261 155 P C -0.466 176.718 177.300 -0.192 0.000 1.101 155 P CA 0.554 63.400 63.100 -0.425 0.000 0.751 155 P CB 0.025 31.108 31.700 -1.028 0.000 0.683 156 G N 2.712 111.475 108.800 -0.061 0.000 2.937 156 G HA2 0.093 nan 3.960 nan 0.000 0.160 156 G HA3 0.093 nan 3.960 nan 0.000 0.160 156 G C 0.019 174.995 174.900 0.128 0.000 1.863 156 G CA 0.241 45.361 45.100 0.032 0.000 0.941 156 G HN 0.202 8.453 8.290 -0.066 0.000 0.419 157 R N 1.373 121.954 120.500 0.134 0.000 5.015 157 R HA -0.175 nan 4.340 nan 0.000 0.181 157 R C 0.207 176.637 176.300 0.217 0.000 2.160 157 R CA 0.449 56.672 56.100 0.204 0.000 1.752 157 R CB -2.121 28.277 30.300 0.164 0.000 1.324 157 R HN -0.158 8.168 8.270 0.094 0.000 0.820 158 N N -1.469 117.370 118.700 0.232 0.000 2.275 158 N HA 0.053 nan 4.740 nan 0.000 0.236 158 N C -0.372 175.325 175.510 0.312 0.000 1.154 158 N CA -0.257 52.912 53.050 0.199 0.000 0.866 158 N CB 0.466 38.985 38.487 0.055 0.000 1.093 158 N HN -0.082 8.408 8.380 0.298 0.069 0.515 159 L N -0.827 120.562 121.223 0.276 0.000 2.483 159 L HA -0.096 nan 4.340 nan 0.000 0.275 159 L C 1.021 177.898 176.870 0.010 0.000 1.220 159 L CA 0.960 55.800 54.840 0.000 0.000 0.833 159 L CB 0.575 42.304 42.059 -0.549 0.000 1.102 159 L HN -0.706 7.592 8.230 0.268 0.092 0.490 160 V N -5.003 114.901 119.914 -0.017 0.000 3.431 160 V HA 0.272 nan 4.120 nan 0.000 0.253 160 V C -1.184 174.871 176.094 -0.065 0.000 1.184 160 V CA -0.500 61.823 62.300 0.038 0.000 1.104 160 V CB 0.670 32.566 31.823 0.122 0.000 0.799 160 V HN 0.627 8.807 8.190 -0.017 0.000 0.462 161 A N -3.076 119.608 122.820 -0.227 0.000 2.604 161 A HA 0.720 nan 4.320 nan 0.000 0.295 161 A C -3.125 174.242 177.584 -0.361 0.000 1.067 161 A CA -0.392 51.526 52.037 -0.199 0.000 0.683 161 A CB 2.918 21.882 19.000 -0.061 0.000 1.281 161 A HN -0.808 7.178 8.150 -0.274 0.000 0.407 162 A N -0.804 121.816 122.820 -0.333 0.000 2.581 162 A HA 0.986 nan 4.320 nan 0.000 0.290 162 A C -2.234 175.060 177.584 -0.483 0.000 1.119 162 A CA -0.914 50.839 52.037 -0.474 0.000 0.670 162 A CB 3.192 21.895 19.000 -0.496 0.000 1.280 162 A HN 0.737 8.795 8.150 -0.153 0.000 0.425 163 G N -3.441 104.906 108.800 -0.756 0.000 2.327 163 G HA2 0.450 nan 3.960 nan 0.000 0.291 163 G HA3 0.450 nan 3.960 nan 0.000 0.291 163 G C -3.291 171.238 174.900 -0.618 0.000 1.290 163 G CA 1.085 45.833 45.100 -0.587 0.000 0.857 163 G HN -0.378 7.405 8.290 -0.844 0.000 0.520 164 Y N -5.611 114.543 120.300 -0.244 0.000 2.624 164 Y HA 0.874 nan 4.550 nan 0.000 0.334 164 Y C -2.937 172.984 175.900 0.035 0.000 1.155 164 Y CA -2.637 55.418 58.100 -0.075 0.000 1.046 164 Y CB 2.392 40.806 38.460 -0.077 0.000 1.316 164 Y HN 0.139 8.046 8.280 -0.622 0.000 0.457 165 A N -1.038 121.845 122.820 0.105 0.000 2.318 165 A HA 0.799 nan 4.320 nan 0.000 0.317 165 A C -2.806 174.594 177.584 -0.307 0.000 1.159 165 A CA -1.862 50.095 52.037 -0.133 0.000 0.799 165 A CB 1.897 20.809 19.000 -0.146 0.000 1.194 165 A HN 0.665 8.923 8.150 0.179 0.000 0.479 166 L N 4.235 125.301 121.223 -0.262 0.000 2.287 166 L HA 0.647 nan 4.340 nan 0.000 0.287 166 L C -2.197 174.514 176.870 -0.264 0.000 1.022 166 L CA -1.314 53.400 54.840 -0.210 0.000 0.814 166 L CB 2.809 44.830 42.059 -0.064 0.000 1.217 166 L HN 0.694 8.808 8.230 -0.193 0.000 0.420 167 Y N 6.582 126.921 120.300 0.065 0.000 2.958 167 Y HA 0.368 nan 4.550 nan 0.000 0.336 167 Y C -0.402 175.514 175.900 0.026 0.000 1.160 167 Y CA -1.820 56.309 58.100 0.048 0.000 1.292 167 Y CB -1.457 37.035 38.460 0.052 0.000 1.306 167 Y HN 1.020 9.262 8.280 -0.065 0.000 0.547 168 G N 1.633 110.489 108.800 0.094 0.000 3.134 168 G HA2 0.279 nan 3.960 nan 0.000 0.158 168 G HA3 0.279 nan 3.960 nan 0.000 0.158 168 G C -0.320 174.611 174.900 0.051 0.000 1.334 168 G CA -0.840 44.294 45.100 0.056 0.000 1.001 168 G HN -0.247 8.079 8.290 0.059 0.000 0.600 169 S N -1.137 114.581 115.700 0.031 0.000 2.555 169 S HA -0.183 nan 4.470 nan 0.000 0.230 169 S C -0.114 174.497 174.600 0.017 0.000 0.978 169 S CA 1.426 59.642 58.200 0.025 0.000 0.934 169 S CB 0.114 63.327 63.200 0.020 0.000 0.766 169 S HN 0.440 8.765 8.310 0.026 0.000 0.533 170 A N 1.073 123.901 122.820 0.014 0.000 2.587 170 A HA 0.236 nan 4.320 nan 0.000 0.293 170 A C -2.173 175.420 177.584 0.014 0.000 1.087 170 A CA -0.363 51.674 52.037 0.001 0.000 0.692 170 A CB 2.655 21.643 19.000 -0.020 0.000 1.291 170 A HN -0.682 7.418 8.150 0.013 0.058 0.407 171 T N 1.978 116.544 114.554 0.019 0.000 2.753 171 T HA 0.428 nan 4.350 nan 0.000 0.297 171 T C -1.573 173.155 174.700 0.047 0.000 0.981 171 T CA 0.147 62.290 62.100 0.071 0.000 0.956 171 T CB 0.004 68.969 68.868 0.162 0.000 0.936 171 T HN 0.532 8.764 8.240 -0.015 0.000 0.463 172 M N 7.472 127.074 119.600 0.004 0.000 2.268 172 M HA 0.718 nan 4.480 nan 0.000 0.344 172 M C -2.552 173.759 176.300 0.017 0.000 1.106 172 M CA -1.678 53.617 55.300 -0.008 0.000 1.010 172 M CB 2.940 35.452 32.600 -0.148 0.000 1.649 172 M HN 0.333 8.596 8.290 -0.044 0.000 0.443 173 L N 6.780 128.078 121.223 0.125 0.000 2.319 173 L HA 0.754 nan 4.340 nan 0.000 0.281 173 L C -2.676 174.204 176.870 0.017 0.000 1.005 173 L CA -1.258 53.605 54.840 0.038 0.000 0.828 173 L CB 2.658 44.753 42.059 0.060 0.000 1.227 173 L HN 0.640 9.001 8.230 0.219 0.000 0.415 174 V N 7.480 127.232 119.914 -0.269 0.000 2.370 174 V HA 0.658 nan 4.120 nan 0.000 0.283 174 V C -2.060 173.928 176.094 -0.177 0.000 1.023 174 V CA -0.991 61.157 62.300 -0.253 0.000 0.857 174 V CB 1.550 33.049 31.823 -0.539 0.000 0.985 174 V HN 0.337 8.217 8.190 -0.517 0.000 0.443 175 L N 9.217 130.465 121.223 0.041 0.000 2.333 175 L HA 0.909 nan 4.340 nan 0.000 0.280 175 L C -2.828 174.114 176.870 0.119 0.000 1.004 175 L CA -1.631 53.272 54.840 0.104 0.000 0.820 175 L CB 3.911 46.111 42.059 0.235 0.000 1.247 175 L HN 0.634 8.920 8.230 0.094 0.000 0.416 176 A N 6.055 128.949 122.820 0.123 0.000 2.355 176 A HA 0.963 nan 4.320 nan 0.000 0.317 176 A C -2.288 175.490 177.584 0.324 0.000 1.094 176 A CA -1.347 50.821 52.037 0.218 0.000 0.764 176 A CB 2.930 22.087 19.000 0.261 0.000 1.230 176 A HN 1.083 9.162 8.150 0.066 0.111 0.448 177 M N 1.441 121.220 119.600 0.298 0.000 2.970 177 M HA 0.541 nan 4.480 nan 0.000 0.284 177 M C 0.891 177.345 176.300 0.257 0.000 1.254 177 M CA -0.929 54.541 55.300 0.282 0.000 0.744 177 M CB 3.801 36.514 32.600 0.187 0.000 1.758 177 M HN 0.112 8.543 8.290 0.236 0.000 0.428 178 V N 0.264 120.298 119.914 0.200 0.000 2.439 178 V HA -0.503 nan 4.120 nan 0.000 0.253 178 V C 0.221 176.367 176.094 0.087 0.000 1.074 178 V CA 3.658 66.043 62.300 0.141 0.000 1.076 178 V CB -0.048 31.840 31.823 0.108 0.000 0.664 178 V HN 0.711 9.009 8.190 0.181 0.000 0.461 179 N N -7.005 111.749 118.700 0.089 0.000 2.368 179 N HA -0.007 nan 4.740 nan 0.000 0.178 179 N C 0.064 175.615 175.510 0.068 0.000 1.076 179 N CA 0.268 53.359 53.050 0.069 0.000 0.889 179 N CB 1.221 39.751 38.487 0.071 0.000 1.040 179 N HN -0.026 8.379 8.380 0.114 0.044 0.463 180 G N -2.014 106.839 108.800 0.088 0.000 2.356 180 G HA2 0.056 nan 3.960 nan 0.000 0.294 180 G HA3 0.056 nan 3.960 nan 0.000 0.294 180 G C -3.303 171.642 174.900 0.074 0.000 1.423 180 G CA 0.234 45.373 45.100 0.065 0.000 0.806 180 G HN -0.894 7.467 8.290 0.118 0.000 0.527 181 V N -0.232 119.698 119.914 0.026 0.000 2.472 181 V HA 0.565 nan 4.120 nan 0.000 0.290 181 V C -1.397 174.675 176.094 -0.036 0.000 1.037 181 V CA -1.387 60.922 62.300 0.016 0.000 0.908 181 V CB 1.449 33.267 31.823 -0.010 0.000 0.985 181 V HN -0.393 7.800 8.190 0.005 0.000 0.454 182 N N 3.681 122.333 118.700 -0.080 0.000 2.262 182 N HA 0.576 nan 4.740 nan 0.000 0.295 182 N C -2.278 172.997 175.510 -0.393 0.000 1.161 182 N CA -0.894 51.973 53.050 -0.305 0.000 0.767 182 N CB 4.928 43.099 38.487 -0.527 0.000 1.499 182 N HN -0.012 8.363 8.380 -0.008 0.000 0.476 183 C N 0.399 119.365 119.300 -0.556 0.000 2.340 183 C HA 0.830 nan 4.460 nan 0.000 0.323 183 C C -1.397 173.254 174.990 -0.565 0.000 1.260 183 C CA -0.460 58.330 59.018 -0.381 0.000 1.464 183 C CB 0.932 28.562 27.740 -0.182 0.000 2.156 183 C HN 0.877 8.653 8.230 -0.581 0.106 0.476 184 F N 3.817 123.729 119.950 -0.063 0.000 2.507 184 F HA 0.836 nan 4.527 nan 0.000 0.327 184 F C -1.725 174.094 175.800 0.031 0.000 1.068 184 F CA -2.383 55.611 58.000 -0.010 0.000 0.965 184 F CB 3.388 42.426 39.000 0.064 0.000 1.192 184 F HN 1.021 9.430 8.300 0.180 0.000 0.476 185 M N -0.253 119.435 119.600 0.148 0.000 2.464 185 M HA 0.653 nan 4.480 nan 0.000 0.308 185 M C -1.940 174.272 176.300 -0.146 0.000 1.127 185 M CA -1.395 53.915 55.300 0.015 0.000 0.913 185 M CB 4.505 37.089 32.600 -0.027 0.000 1.689 185 M HN 0.668 9.105 8.290 0.151 -0.056 0.445 186 L N 4.651 125.669 121.223 -0.342 0.000 2.369 186 L HA 0.180 nan 4.340 nan 0.000 0.279 186 L C -1.615 175.079 176.870 -0.292 0.000 1.108 186 L CA 0.132 54.606 54.840 -0.609 0.000 0.852 186 L CB 0.103 41.701 42.059 -0.768 0.000 1.169 186 L HN 0.295 8.389 8.230 -0.226 0.000 0.452 187 D N 8.735 128.994 120.400 -0.235 0.000 2.393 187 D HA 0.328 nan 4.640 nan 0.000 0.232 187 D C -0.886 175.342 176.300 -0.120 0.000 1.192 187 D CA -3.248 50.675 54.000 -0.129 0.000 0.882 187 D CB 1.617 42.371 40.800 -0.076 0.000 1.038 187 D HN -0.088 8.124 8.370 -0.264 0.000 0.499 188 P HA -0.051 nan 4.420 nan 0.000 0.230 188 P C -0.457 176.819 177.300 -0.040 0.000 1.158 188 P CA 0.852 63.910 63.100 -0.069 0.000 0.769 188 P CB -0.145 31.523 31.700 -0.053 0.000 0.807 189 A N -1.399 121.403 122.820 -0.030 0.000 2.121 189 A HA -0.133 nan 4.320 nan 0.000 0.218 189 A C 0.650 178.229 177.584 -0.009 0.000 1.154 189 A CA 1.836 53.867 52.037 -0.009 0.000 0.679 189 A CB 0.361 19.366 19.000 0.008 0.000 0.795 189 A HN 0.209 8.618 8.150 -0.036 -0.281 0.458 190 I N -11.652 108.905 120.570 -0.023 0.000 4.620 190 I HA 0.289 nan 4.170 nan 0.000 0.347 190 I C 0.692 176.793 176.117 -0.027 0.000 1.302 190 I CA -0.976 60.314 61.300 -0.016 0.000 1.277 190 I CB 1.398 39.396 38.000 -0.004 0.000 1.566 190 I HN -0.407 7.642 8.210 -0.039 0.137 0.547 191 G N 0.833 109.601 108.800 -0.053 0.000 2.198 191 G HA2 -0.424 nan 3.960 nan 0.000 0.260 191 G HA3 -0.424 nan 3.960 nan 0.000 0.260 191 G C -1.308 173.562 174.900 -0.050 0.000 1.025 191 G CA 0.985 46.051 45.100 -0.057 0.000 0.769 191 G HN 0.165 8.415 8.290 -0.067 0.000 0.507 192 E N -1.122 119.026 120.200 -0.087 0.000 2.222 192 E HA 0.386 nan 4.350 nan 0.000 0.267 192 E C -1.330 175.176 176.600 -0.157 0.000 0.884 192 E CA -2.604 53.777 56.400 -0.032 0.000 0.764 192 E CB 3.422 33.137 29.700 0.025 0.000 1.169 192 E HN -0.827 7.444 8.360 -0.099 0.030 0.413 193 F N 2.040 121.986 119.950 -0.007 0.000 2.471 193 F HA 0.222 nan 4.527 nan 0.000 0.365 193 F C -0.298 175.558 175.800 0.093 0.000 1.095 193 F CA 0.097 58.112 58.000 0.026 0.000 1.174 193 F CB 0.154 39.127 39.000 -0.045 0.000 1.105 193 F HN 0.547 9.121 8.300 0.457 0.000 0.535 194 I N 4.093 124.771 120.570 0.179 0.000 2.488 194 I HA 0.479 nan 4.170 nan 0.000 0.299 194 I C -1.721 174.552 176.117 0.261 0.000 0.984 194 I CA -2.125 59.285 61.300 0.184 0.000 1.250 194 I CB 3.367 41.399 38.000 0.054 0.000 1.389 194 I HN 0.893 9.031 8.210 0.069 0.114 0.488 195 L N 6.701 128.040 121.223 0.193 0.000 2.325 195 L HA 0.116 nan 4.340 nan 0.000 0.284 195 L C -1.426 175.332 176.870 -0.186 0.000 1.089 195 L CA 0.847 55.601 54.840 -0.143 0.000 0.836 195 L CB 0.189 42.130 42.059 -0.196 0.000 1.184 195 L HN -0.230 8.114 8.230 0.191 0.000 0.444 196 V N 7.860 127.625 119.914 -0.249 0.000 3.379 196 V HA 0.203 nan 4.120 nan 0.000 0.249 196 V C -0.638 175.345 176.094 -0.186 0.000 1.184 196 V CA 0.670 62.873 62.300 -0.162 0.000 1.106 196 V CB 1.419 33.178 31.823 -0.107 0.000 0.826 196 V HN 0.531 8.503 8.190 -0.363 0.000 0.465 197 D N -2.088 118.151 120.400 -0.269 0.000 2.857 197 D HA 0.229 nan 4.640 nan 0.000 0.227 197 D C -2.595 173.543 176.300 -0.270 0.000 1.192 197 D CA -0.693 53.178 54.000 -0.216 0.000 0.857 197 D CB 2.788 43.490 40.800 -0.164 0.000 1.645 197 D HN -0.175 7.961 8.370 -0.390 0.000 0.482 198 R N 1.413 121.801 120.500 -0.186 0.000 2.740 198 R HA 0.325 nan 4.340 nan 0.000 0.282 198 R C 0.713 176.952 176.300 -0.103 0.000 0.969 198 R CA -0.828 55.173 56.100 -0.165 0.000 0.918 198 R CB 2.613 32.847 30.300 -0.110 0.000 1.175 198 R HN 0.275 8.459 8.270 -0.142 0.000 0.464 199 N N 1.849 120.502 118.700 -0.079 0.000 2.309 199 N HA -0.534 nan 4.740 nan 0.000 0.227 199 N C -0.923 174.561 175.510 -0.043 0.000 0.815 199 N CA 2.971 55.999 53.050 -0.036 0.000 2.729 199 N CB 0.141 38.617 38.487 -0.018 0.000 0.821 199 N HN 0.215 8.786 8.380 -0.103 -0.253 0.479 200 V N -4.594 115.285 119.914 -0.059 0.000 4.451 200 V HA -0.415 nan 4.120 nan 0.000 0.475 200 V C -1.518 174.546 176.094 -0.050 0.000 0.684 200 V CA 0.467 62.730 62.300 -0.062 0.000 1.843 200 V CB -1.428 30.348 31.823 -0.078 0.000 2.191 200 V HN -0.037 8.046 8.190 -0.064 0.069 0.499 201 K N 4.623 124.995 120.400 -0.046 0.000 2.208 201 K HA 0.502 nan 4.320 nan 0.000 0.247 201 K C -0.890 175.685 176.600 -0.041 0.000 0.953 201 K CA -2.410 53.855 56.287 -0.038 0.000 0.837 201 K CB 2.274 34.757 32.500 -0.028 0.000 1.131 201 K HN -0.345 7.876 8.250 -0.049 0.000 0.431 202 I N 1.372 121.922 120.570 -0.034 0.000 2.970 202 I HA 0.298 nan 4.170 nan 0.000 0.310 202 I C -1.511 174.597 176.117 -0.015 0.000 1.010 202 I CA -1.579 59.703 61.300 -0.030 0.000 1.228 202 I CB 1.825 39.811 38.000 -0.023 0.000 1.433 202 I HN 0.402 8.595 8.210 -0.030 0.000 0.573 203 K N 2.589 122.986 120.400 -0.005 0.000 2.404 203 K HA 0.268 nan 4.320 nan 0.000 0.257 203 K C 0.239 176.850 176.600 0.019 0.000 1.026 203 K CA -1.407 54.882 56.287 0.004 0.000 0.951 203 K CB -0.009 32.492 32.500 0.002 0.000 1.203 203 K HN 0.369 8.619 8.250 -0.001 0.000 0.446 204 K N 4.038 124.450 120.400 0.020 0.000 3.768 204 K HA -0.600 nan 4.320 nan 0.000 0.283 204 K C -0.868 175.762 176.600 0.050 0.000 0.739 204 K CA 3.107 59.413 56.287 0.031 0.000 1.134 204 K CB 0.151 32.669 32.500 0.029 0.000 1.239 204 K HN 0.586 8.843 8.250 0.012 0.000 0.670 205 K N -1.856 118.579 120.400 0.057 0.000 2.575 205 K HA 0.214 nan 4.320 nan 0.000 0.279 205 K C -2.049 174.592 176.600 0.067 0.000 0.969 205 K CA -0.800 55.539 56.287 0.086 0.000 0.868 205 K CB 3.419 35.980 32.500 0.101 0.000 1.457 205 K HN -0.172 8.056 8.250 0.046 0.049 0.426 206 G N 2.956 111.793 108.800 0.062 0.000 2.348 206 G HA2 0.077 nan 3.960 nan 0.000 0.196 206 G HA3 0.077 nan 3.960 nan 0.000 0.196 206 G C -2.433 172.425 174.900 -0.070 0.000 2.862 206 G CA 0.330 45.438 45.100 0.013 0.000 0.802 206 G HN 0.320 8.967 8.290 0.086 -0.306 0.500 207 S N 2.509 118.064 115.700 -0.241 0.000 2.697 207 S HA 0.363 nan 4.470 nan 0.000 0.289 207 S C -1.570 172.645 174.600 -0.641 0.000 1.149 207 S CA -1.771 56.146 58.200 -0.471 0.000 0.850 207 S CB 2.066 65.009 63.200 -0.429 0.000 1.151 207 S HN -0.291 7.885 8.310 -0.223 0.000 0.491 208 I N 0.681 121.012 120.570 -0.398 0.000 2.619 208 I HA 0.546 nan 4.170 nan 0.000 0.292 208 I C -2.105 173.999 176.117 -0.022 0.000 1.100 208 I CA -0.556 60.629 61.300 -0.192 0.000 1.043 208 I CB 4.224 42.145 38.000 -0.132 0.000 1.239 208 I HN 0.076 8.121 8.210 -0.274 0.000 0.420 209 Y N 4.904 125.233 120.300 0.049 0.000 2.352 209 Y HA 0.771 nan 4.550 nan 0.000 0.339 209 Y C -2.109 173.858 175.900 0.111 0.000 0.992 209 Y CA -3.578 54.624 58.100 0.169 0.000 1.100 209 Y CB 1.357 40.003 38.460 0.311 0.000 1.192 209 Y HN 0.484 8.777 8.280 0.021 0.000 0.458 210 S N 2.278 117.891 115.700 -0.145 0.000 2.474 210 S HA 0.327 nan 4.470 nan 0.000 0.321 210 S C -2.017 172.503 174.600 -0.133 0.000 1.080 210 S CA -1.716 56.440 58.200 -0.073 0.000 1.106 210 S CB 1.038 64.369 63.200 0.218 0.000 0.984 210 S HN 0.468 8.800 8.310 0.037 0.000 0.464 211 I N 3.338 123.761 120.570 -0.245 0.000 2.908 211 I HA 0.130 nan 4.170 nan 0.000 0.300 211 I C -2.753 172.863 176.117 -0.835 0.000 1.385 211 I CA -0.971 60.094 61.300 -0.391 0.000 1.004 211 I CB 4.060 41.919 38.000 -0.236 0.000 1.309 211 I HN -0.239 7.795 8.210 -0.294 0.000 0.449 212 N N 5.499 123.528 118.700 -1.118 0.000 2.421 212 N HA -0.104 nan 4.740 nan 0.000 0.260 212 N C 0.694 175.796 175.510 -0.680 0.000 1.173 212 N CA -0.473 51.754 53.050 -1.371 0.000 0.960 212 N CB -0.796 37.127 38.487 -0.938 0.000 1.273 212 N HN 0.522 8.404 8.380 -0.831 0.000 0.497 213 E N 6.169 126.073 120.200 -0.493 0.000 2.265 213 E HA -0.298 nan 4.350 nan 0.000 0.196 213 E C 0.977 177.492 176.600 -0.142 0.000 0.996 213 E CA 2.215 58.477 56.400 -0.231 0.000 0.832 213 E CB 0.035 29.658 29.700 -0.129 0.000 0.756 213 E HN -0.313 7.696 8.360 -0.585 0.000 0.491 214 G N -1.404 107.327 108.800 -0.116 0.000 2.587 214 G HA2 -0.247 nan 3.960 nan 0.000 0.197 214 G HA3 -0.247 nan 3.960 nan 0.000 0.197 214 G C 0.591 175.532 174.900 0.068 0.000 1.540 214 G CA 1.197 46.298 45.100 0.001 0.000 0.910 214 G HN -0.581 7.768 8.290 -0.172 -0.163 0.437 215 Y N 2.845 123.154 120.300 0.015 0.000 2.069 215 Y HA -0.517 nan 4.550 nan 0.000 0.278 215 Y C 1.174 177.194 175.900 0.199 0.000 1.175 215 Y CA 2.079 60.252 58.100 0.121 0.000 1.134 215 Y CB -1.106 37.434 38.460 0.133 0.000 0.965 215 Y HN -0.321 8.145 8.280 0.311 0.000 0.498 216 A N -1.383 121.272 122.820 -0.275 0.000 1.986 216 A HA -0.471 nan 4.320 nan 0.000 0.220 216 A C 1.762 179.348 177.584 0.003 0.000 1.171 216 A CA 2.551 54.448 52.037 -0.234 0.000 0.640 216 A CB -1.119 17.567 19.000 -0.523 0.000 0.811 216 A HN 0.035 7.790 8.150 -0.659 0.000 0.451 217 K N -2.022 118.370 120.400 -0.013 0.000 2.103 217 K HA -0.287 nan 4.320 nan 0.000 0.207 217 K C 2.585 179.204 176.600 0.031 0.000 1.048 217 K CA 2.740 59.032 56.287 0.009 0.000 0.930 217 K CB -0.250 32.246 32.500 -0.006 0.000 0.716 217 K HN 0.110 8.226 8.250 -0.061 0.097 0.444 218 E N -2.884 117.346 120.200 0.049 0.000 2.478 218 E HA -0.143 nan 4.350 nan 0.000 0.198 218 E C 0.443 176.899 176.600 -0.241 0.000 1.046 218 E CA 1.998 58.328 56.400 -0.117 0.000 0.870 218 E CB -0.290 29.288 29.700 -0.203 0.000 0.818 218 E HN -0.301 8.049 8.360 0.101 0.070 0.527 219 F N -3.848 116.130 119.950 0.046 0.000 2.838 219 F HA 0.124 nan 4.527 nan 0.000 0.329 219 F C 0.165 175.983 175.800 0.031 0.000 1.116 219 F CA -0.359 57.673 58.000 0.053 0.000 1.155 219 F CB 1.649 40.706 39.000 0.096 0.000 1.106 219 F HN -0.397 7.908 8.300 0.332 0.195 0.538 220 D N 2.217 122.718 120.400 0.168 0.000 2.924 220 D HA 0.225 nan 4.640 nan 0.000 0.239 220 D C -1.249 175.086 176.300 0.058 0.000 1.198 220 D CA -0.840 53.210 54.000 0.084 0.000 0.958 220 D CB -0.746 40.072 40.800 0.028 0.000 1.169 220 D HN -0.032 8.421 8.370 0.139 0.000 0.438 221 P HA -0.199 nan 4.420 nan 0.000 0.205 221 P C 0.814 178.115 177.300 0.001 0.000 1.181 221 P CA 2.420 65.569 63.100 0.082 0.000 0.933 221 P CB -0.015 31.760 31.700 0.124 0.000 0.775 222 A N -3.169 119.504 122.820 -0.245 0.000 2.015 222 A HA -0.139 nan 4.320 nan 0.000 0.219 222 A C 2.235 179.551 177.584 -0.447 0.000 1.163 222 A CA 2.570 54.181 52.037 -0.711 0.000 0.646 222 A CB -0.687 17.596 19.000 -1.195 0.000 0.806 222 A HN 0.405 8.406 8.150 -0.249 0.000 0.448 223 I N -2.089 118.331 120.570 -0.249 0.000 2.361 223 I HA -0.451 nan 4.170 nan 0.000 0.251 223 I C 1.749 177.857 176.117 -0.017 0.000 1.133 223 I CA 2.183 63.442 61.300 -0.069 0.000 1.413 223 I CB -1.442 36.553 38.000 -0.008 0.000 1.073 223 I HN -0.030 8.011 8.210 -0.204 0.047 0.424 224 T N 1.716 116.243 114.554 -0.043 0.000 2.652 224 T HA -0.416 nan 4.350 nan 0.000 0.267 224 T C 1.672 176.334 174.700 -0.063 0.000 1.039 224 T CA 5.203 67.283 62.100 -0.033 0.000 1.153 224 T CB -0.887 67.978 68.868 -0.005 0.000 0.863 224 T HN 0.529 8.616 8.240 -0.051 0.123 0.428 225 E N 1.974 122.122 120.200 -0.088 0.000 2.023 225 E HA -0.386 nan 4.350 nan 0.000 0.196 225 E C 1.586 178.105 176.600 -0.135 0.000 1.003 225 E CA 3.056 59.393 56.400 -0.105 0.000 0.809 225 E CB -0.306 29.285 29.700 -0.180 0.000 0.755 225 E HN -0.595 7.695 8.360 -0.116 0.000 0.449 226 Y N 0.164 120.336 120.300 -0.212 0.000 2.139 226 Y HA -0.430 nan 4.550 nan 0.000 0.282 226 Y C 2.224 177.981 175.900 -0.237 0.000 1.179 226 Y CA 3.462 61.442 58.100 -0.199 0.000 1.161 226 Y CB -0.062 38.299 38.460 -0.166 0.000 0.970 226 Y HN -0.489 7.764 8.280 -0.045 0.000 0.511 227 I N -1.578 118.855 120.570 -0.228 0.000 2.142 227 I HA -0.532 nan 4.170 nan 0.000 0.240 227 I C 2.072 177.875 176.117 -0.523 0.000 1.078 227 I CA 3.227 64.302 61.300 -0.375 0.000 1.343 227 I CB -0.869 37.017 38.000 -0.190 0.000 1.046 227 I HN 0.366 8.305 8.210 -0.079 0.224 0.405 228 Q N -1.076 118.520 119.800 -0.341 0.000 2.378 228 Q HA -0.263 nan 4.340 nan 0.000 0.205 228 Q C 2.605 178.446 176.000 -0.265 0.000 0.954 228 Q CA 3.079 58.691 55.803 -0.318 0.000 0.901 228 Q CB -0.171 28.589 28.738 0.038 0.000 0.981 228 Q HN 0.257 8.394 8.270 -0.223 0.000 0.483 229 R N 0.020 120.327 120.500 -0.322 0.000 2.148 229 R HA -0.228 nan 4.340 nan 0.000 0.223 229 R C 1.144 177.160 176.300 -0.473 0.000 1.088 229 R CA 2.892 58.806 56.100 -0.309 0.000 0.985 229 R CB 0.086 30.197 30.300 -0.315 0.000 0.880 229 R HN 0.192 8.004 8.270 -0.372 0.235 0.451 230 K N -4.904 115.059 120.400 -0.728 0.000 2.353 230 K HA 0.180 nan 4.320 nan 0.000 0.195 230 K C 0.784 176.956 176.600 -0.713 0.000 1.031 230 K CA -0.798 54.932 56.287 -0.927 0.000 1.079 230 K CB 0.019 31.716 32.500 -1.338 0.000 0.857 230 K HN -0.367 7.300 8.250 -0.778 0.116 0.535 231 K N 0.894 120.880 120.400 -0.689 0.000 2.035 231 K HA -0.066 nan 4.320 nan 0.000 0.213 231 K C 0.563 176.859 176.600 -0.505 0.000 1.027 231 K CA 2.204 58.058 56.287 -0.722 0.000 0.950 231 K CB 0.762 32.551 32.500 -1.185 0.000 0.790 231 K HN -0.440 7.259 8.250 -0.683 0.140 0.448 232 F N -1.810 118.037 119.950 -0.171 0.000 2.350 232 F HA 0.426 nan 4.527 nan 0.000 0.365 232 F C -2.051 173.664 175.800 -0.142 0.000 1.122 232 F CA -4.344 53.584 58.000 -0.121 0.000 1.139 232 F CB -1.542 37.402 39.000 -0.094 0.000 1.220 232 F HN -0.718 7.095 8.300 -0.812 0.000 0.499 233 P HA 0.222 nan 4.420 nan 0.000 0.271 233 P C -1.990 175.301 177.300 -0.015 0.000 1.216 233 P CA -1.016 62.051 63.100 -0.054 0.000 0.776 233 P CB 0.283 31.942 31.700 -0.069 0.000 0.881 234 P HA -0.096 nan 4.420 nan 0.000 0.213 234 P C -1.025 176.255 177.300 -0.032 0.000 1.169 234 P CA 1.156 64.236 63.100 -0.034 0.000 0.885 234 P CB 0.447 32.123 31.700 -0.041 0.000 0.779 235 D N -1.655 118.723 120.400 -0.038 0.000 2.371 235 D HA -0.063 nan 4.640 nan 0.000 0.256 235 D C -0.710 175.577 176.300 -0.020 0.000 1.193 235 D CA -0.053 53.932 54.000 -0.024 0.000 0.881 235 D CB 0.270 41.058 40.800 -0.019 0.000 1.143 235 D HN -0.197 8.142 8.370 -0.052 0.000 0.473 236 N N 4.215 122.908 118.700 -0.012 0.000 2.411 236 N HA 0.040 nan 4.740 nan 0.000 0.259 236 N C -0.852 174.658 175.510 0.000 0.000 1.103 236 N CA 0.838 53.883 53.050 -0.007 0.000 0.954 236 N CB 0.429 38.912 38.487 -0.007 0.000 1.085 236 N HN 0.272 8.646 8.380 -0.010 0.000 0.485 237 S N 1.800 117.502 115.700 0.003 0.000 2.475 237 S HA -0.143 nan 4.470 nan 0.000 0.286 237 S C -2.069 172.543 174.600 0.020 0.000 0.934 237 S CA -0.307 57.901 58.200 0.013 0.000 1.197 237 S CB 0.524 63.733 63.200 0.015 0.000 1.474 237 S HN -0.354 7.955 8.310 -0.002 0.000 0.443 238 A N 0.464 123.303 122.820 0.031 0.000 2.062 238 A HA -0.139 nan 4.320 nan 0.000 0.330 238 A C -1.971 175.656 177.584 0.072 0.000 0.781 238 A CA 0.981 53.046 52.037 0.046 0.000 1.457 238 A CB -1.261 17.769 19.000 0.049 0.000 0.630 238 A HN 0.183 8.349 8.150 0.027 0.000 0.241 239 P HA 0.356 nan 4.420 nan 0.000 0.282 239 P C -1.811 175.635 177.300 0.242 0.000 1.287 239 P CA -0.567 62.590 63.100 0.095 0.000 0.792 239 P CB 0.998 32.713 31.700 0.024 0.000 1.163 240 Y N -1.125 119.139 120.300 -0.059 0.000 2.301 240 Y HA 0.044 nan 4.550 nan 0.000 0.325 240 Y C 0.591 176.542 175.900 0.086 0.000 1.203 240 Y CA -0.655 57.458 58.100 0.021 0.000 1.255 240 Y CB 0.784 39.269 38.460 0.041 0.000 1.232 240 Y HN -0.403 8.000 8.280 0.205 0.000 0.501 241 G N -0.119 108.742 108.800 0.102 0.000 2.504 241 G HA2 0.162 nan 3.960 nan 0.000 0.288 241 G HA3 0.162 nan 3.960 nan 0.000 0.288 241 G C -2.649 172.340 174.900 0.149 0.000 1.182 241 G CA -1.223 43.932 45.100 0.092 0.000 0.894 241 G HN -0.167 8.086 8.290 -0.061 0.000 0.521 242 A N 0.161 123.010 122.820 0.047 0.000 2.337 242 A HA 0.791 nan 4.320 nan 0.000 0.331 242 A C -1.059 176.420 177.584 -0.175 0.000 1.137 242 A CA -0.978 50.892 52.037 -0.279 0.000 0.807 242 A CB 1.846 20.718 19.000 -0.212 0.000 1.250 242 A HN -0.002 8.186 8.150 0.063 0.000 0.468 243 R N -0.169 120.211 120.500 -0.200 0.000 2.522 243 R HA 0.208 nan 4.340 nan 0.000 0.273 243 R C -2.544 173.782 176.300 0.044 0.000 1.133 243 R CA -0.441 55.621 56.100 -0.063 0.000 0.969 243 R CB 4.290 34.551 30.300 -0.065 0.000 1.235 243 R HN 0.197 8.265 8.270 -0.336 0.000 0.433 244 Y N 3.514 123.768 120.300 -0.077 0.000 2.307 244 Y HA 0.103 nan 4.550 nan 0.000 0.323 244 Y C -1.724 174.177 175.900 0.002 0.000 1.100 244 Y CA -0.636 57.445 58.100 -0.032 0.000 1.140 244 Y CB 1.186 39.605 38.460 -0.068 0.000 1.159 244 Y HN -0.188 8.169 8.280 0.128 0.000 0.436 245 V N 7.638 127.451 119.914 -0.167 0.000 2.535 245 V HA 0.086 nan 4.120 nan 0.000 0.246 245 V C 0.257 176.200 176.094 -0.251 0.000 1.045 245 V CA 1.563 63.776 62.300 -0.145 0.000 1.058 245 V CB 0.402 32.161 31.823 -0.105 0.000 0.689 245 V HN 0.517 9.141 8.190 -0.190 -0.547 0.461 246 G N -2.049 106.386 108.800 -0.609 0.000 2.145 246 G HA2 -0.278 nan 3.960 nan 0.000 0.176 246 G HA3 -0.278 nan 3.960 nan 0.000 0.176 246 G C -0.937 173.825 174.900 -0.229 0.000 1.013 246 G CA -0.156 44.596 45.100 -0.580 0.000 0.689 246 G HN -0.070 8.125 8.290 -0.726 -0.341 0.506 247 S N -0.375 115.212 115.700 -0.189 0.000 2.649 247 S HA 0.331 nan 4.470 nan 0.000 0.274 247 S C -0.602 173.942 174.600 -0.093 0.000 1.176 247 S CA -1.026 57.130 58.200 -0.074 0.000 0.988 247 S CB 2.097 65.264 63.200 -0.056 0.000 1.071 247 S HN -0.585 7.807 8.310 -0.265 -0.242 0.478 248 M N 6.706 126.275 119.600 -0.052 0.000 2.086 248 M HA -0.350 nan 4.480 nan 0.000 0.261 248 M C 1.252 177.377 176.300 -0.291 0.000 1.067 248 M CA 4.709 59.929 55.300 -0.133 0.000 1.116 248 M CB 0.162 32.731 32.600 -0.052 0.000 1.348 248 M HN 0.557 8.958 8.290 -0.005 -0.115 0.407 249 V N -2.018 117.760 119.914 -0.227 0.000 2.324 249 V HA -0.502 nan 4.120 nan 0.000 0.250 249 V C 1.453 177.361 176.094 -0.311 0.000 1.060 249 V CA 4.515 66.610 62.300 -0.341 0.000 1.042 249 V CB -1.505 30.201 31.823 -0.194 0.000 0.650 249 V HN -0.241 8.144 8.190 -0.134 -0.276 0.450 250 A N -0.986 121.729 122.820 -0.176 0.000 1.873 250 A HA -0.329 nan 4.320 nan 0.000 0.215 250 A C 1.882 179.393 177.584 -0.122 0.000 1.186 250 A CA 3.485 55.463 52.037 -0.098 0.000 0.616 250 A CB -0.831 18.129 19.000 -0.067 0.000 0.823 250 A HN -0.137 7.809 8.150 -0.152 0.112 0.442 251 D N -1.395 118.882 120.400 -0.205 0.000 2.183 251 D HA -0.157 nan 4.640 nan 0.000 0.203 251 D C 2.659 178.732 176.300 -0.378 0.000 0.969 251 D CA 3.564 57.442 54.000 -0.204 0.000 0.842 251 D CB 0.057 40.810 40.800 -0.078 0.000 0.957 251 D HN 0.022 8.259 8.370 -0.222 0.000 0.484 252 V N 0.613 120.167 119.914 -0.600 0.000 2.307 252 V HA -0.394 nan 4.120 nan 0.000 0.245 252 V C 1.639 177.559 176.094 -0.290 0.000 1.045 252 V CA 4.767 66.753 62.300 -0.524 0.000 1.024 252 V CB -0.514 30.947 31.823 -0.604 0.000 0.651 252 V HN 0.462 8.285 8.190 -0.612 0.000 0.449 253 H N 0.149 119.046 119.070 -0.289 0.000 2.321 253 H HA -0.362 nan 4.556 nan 0.000 0.300 253 H C 1.998 177.328 175.328 0.004 0.000 1.087 253 H CA 3.895 59.895 56.048 -0.080 0.000 1.319 253 H CB 0.161 29.930 29.762 0.012 0.000 1.379 253 H HN 0.159 8.300 8.280 -0.231 0.000 0.501 254 R N -2.119 118.393 120.500 0.020 0.000 2.103 254 R HA -0.347 nan 4.340 nan 0.000 0.242 254 R C 1.886 178.222 176.300 0.060 0.000 1.142 254 R CA 4.375 60.545 56.100 0.117 0.000 0.960 254 R CB -0.144 30.227 30.300 0.119 0.000 0.858 254 R HN -0.262 8.044 8.270 0.061 0.000 0.439 255 T N 1.092 115.629 114.554 -0.028 0.000 2.867 255 T HA -0.191 nan 4.350 nan 0.000 0.268 255 T C 2.503 177.164 174.700 -0.065 0.000 1.057 255 T CA 4.180 66.272 62.100 -0.013 0.000 1.136 255 T CB -0.780 68.076 68.868 -0.021 0.000 0.874 255 T HN -0.732 7.359 8.240 -0.075 0.104 0.466 256 L N 0.785 121.908 121.223 -0.166 0.000 2.217 256 L HA -0.099 nan 4.340 nan 0.000 0.211 256 L C 1.029 177.773 176.870 -0.210 0.000 1.107 256 L CA 2.782 57.515 54.840 -0.178 0.000 0.783 256 L CB 0.076 42.009 42.059 -0.210 0.000 0.919 256 L HN -0.147 7.822 8.230 -0.221 0.127 0.442 257 V N -6.245 113.506 119.914 -0.272 0.000 3.125 257 V HA -0.020 nan 4.120 nan 0.000 0.249 257 V C 1.107 176.999 176.094 -0.338 0.000 1.113 257 V CA 1.594 63.690 62.300 -0.341 0.000 1.106 257 V CB 0.103 31.642 31.823 -0.474 0.000 0.768 257 V HN -0.508 7.378 8.190 -0.258 0.149 0.468 258 Y N -1.697 118.558 120.300 -0.076 0.000 2.500 258 Y HA 0.145 nan 4.550 nan 0.000 0.284 258 Y C 0.739 176.610 175.900 -0.048 0.000 1.118 258 Y CA 1.375 59.444 58.100 -0.052 0.000 1.241 258 Y CB 2.875 41.308 38.460 -0.046 0.000 1.171 258 Y HN -0.035 8.299 8.280 0.091 0.000 0.540 259 G N -3.795 105.067 108.800 0.102 0.000 3.514 259 G HA2 -0.290 nan 3.960 nan 0.000 0.197 259 G HA3 -0.290 nan 3.960 nan 0.000 0.197 259 G C -0.002 174.926 174.900 0.047 0.000 1.098 259 G CA 0.134 45.266 45.100 0.053 0.000 0.884 259 G HN -0.834 7.510 8.290 0.090 0.000 0.433 260 G N 1.851 110.674 108.800 0.038 0.000 2.060 260 G HA2 -0.128 nan 3.960 nan 0.000 0.260 260 G HA3 -0.128 nan 3.960 nan 0.000 0.260 260 G C -1.880 173.092 174.900 0.120 0.000 1.494 260 G CA 0.886 46.016 45.100 0.050 0.000 1.033 260 G HN -0.314 7.998 8.290 0.036 0.000 0.429 261 I N -2.546 118.124 120.570 0.168 0.000 2.827 261 I HA 0.763 nan 4.170 nan 0.000 0.298 261 I C -2.855 173.401 176.117 0.232 0.000 1.235 261 I CA -1.207 60.211 61.300 0.197 0.000 1.021 261 I CB 3.960 42.110 38.000 0.250 0.000 1.259 261 I HN -0.466 7.838 8.210 0.156 0.000 0.427 262 F N 7.943 127.926 119.950 0.056 0.000 2.578 262 F HA 0.835 nan 4.527 nan 0.000 0.311 262 F C -2.773 173.064 175.800 0.060 0.000 1.094 262 F CA -1.749 56.284 58.000 0.054 0.000 0.923 262 F CB 4.494 43.518 39.000 0.039 0.000 1.230 262 F HN 0.456 8.902 8.300 0.244 0.000 0.450 263 M N 5.045 124.147 119.600 -0.830 0.000 2.371 263 M HA 0.455 nan 4.480 nan 0.000 0.287 263 M C -2.696 173.286 176.300 -0.530 0.000 1.149 263 M CA -0.217 54.803 55.300 -0.467 0.000 0.929 263 M CB 4.162 36.632 32.600 -0.216 0.000 1.683 263 M HN 0.077 7.642 8.290 -1.209 0.000 0.470 264 Y N 3.426 123.515 120.300 -0.352 0.000 2.484 264 Y HA 0.404 nan 4.550 nan 0.000 0.348 264 Y C -3.008 172.832 175.900 -0.100 0.000 1.103 264 Y CA -2.554 55.422 58.100 -0.207 0.000 1.317 264 Y CB 2.444 40.864 38.460 -0.067 0.000 1.096 264 Y HN 0.850 9.107 8.280 -0.038 0.000 0.568 265 P HA 0.141 nan 4.420 nan 0.000 0.251 265 P C 0.364 177.728 177.300 0.105 0.000 1.198 265 P CA 0.350 63.511 63.100 0.102 0.000 0.847 265 P CB 0.562 32.303 31.700 0.069 0.000 1.082 266 A N -1.412 121.459 122.820 0.085 0.000 2.395 266 A HA -0.425 nan 4.320 nan 0.000 0.340 266 A C 0.650 178.214 177.584 -0.034 0.000 1.498 266 A CA 1.269 53.332 52.037 0.043 0.000 1.263 266 A CB -1.632 17.525 19.000 0.263 0.000 0.746 266 A HN 0.190 8.356 8.150 0.026 0.000 0.404 267 N N -4.598 114.073 118.700 -0.048 0.000 3.184 267 N HA -0.495 nan 4.740 nan 0.000 0.180 267 N C -0.215 175.207 175.510 -0.147 0.000 0.185 267 N CA 2.971 55.961 53.050 -0.099 0.000 2.294 267 N CB -0.572 37.857 38.487 -0.097 0.000 1.188 267 N HN 0.126 8.417 8.380 0.017 0.099 0.409 268 K N 2.721 122.926 120.400 -0.325 0.000 2.368 268 K HA -0.079 nan 4.320 nan 0.000 0.282 268 K C -0.687 175.851 176.600 -0.104 0.000 1.035 268 K CA 0.859 57.040 56.287 -0.178 0.000 0.973 268 K CB -0.097 32.277 32.500 -0.210 0.000 0.957 268 K HN -0.342 7.506 8.250 -0.669 0.000 0.474 269 K N 1.278 121.650 120.400 -0.046 0.000 5.317 269 K HA -0.141 nan 4.320 nan 0.000 0.733 269 K C -0.765 175.823 176.600 -0.020 0.000 1.375 269 K CA 0.550 56.824 56.287 -0.022 0.000 1.538 269 K CB -0.599 31.898 32.500 -0.005 0.000 2.164 269 K HN 0.209 8.438 8.250 -0.035 0.000 0.332 270 S N -0.309 115.383 115.700 -0.013 0.000 2.511 270 S HA 0.164 nan 4.470 nan 0.000 0.214 270 S C -1.822 172.776 174.600 -0.004 0.000 0.997 270 S CA 0.722 58.919 58.200 -0.006 0.000 0.908 270 S CB -0.341 62.860 63.200 0.002 0.000 0.803 270 S HN -0.050 8.253 8.310 -0.010 0.000 0.504 271 P HA 0.008 nan 4.420 nan 0.000 0.273 271 P C -1.334 175.952 177.300 -0.022 0.000 1.319 271 P CA -0.121 62.969 63.100 -0.016 0.000 0.885 271 P CB -0.016 31.674 31.700 -0.017 0.000 1.015 272 K N 4.051 124.440 120.400 -0.018 0.000 2.185 272 K HA 0.015 nan 4.320 nan 0.000 0.271 272 K C -0.455 176.120 176.600 -0.040 0.000 1.013 272 K CA 0.471 56.751 56.287 -0.012 0.000 0.943 272 K CB 1.272 33.777 32.500 0.008 0.000 0.998 272 K HN 0.083 8.321 8.250 -0.020 0.000 0.468 273 G N 1.328 110.093 108.800 -0.059 0.000 2.640 273 G HA2 -0.283 nan 3.960 nan 0.000 0.686 273 G HA3 -0.283 nan 3.960 nan 0.000 0.686 273 G C -1.332 173.443 174.900 -0.208 0.000 1.229 273 G CA -0.289 44.691 45.100 -0.199 0.000 0.796 273 G HN -0.208 8.069 8.290 -0.022 0.000 0.654 274 K N 1.770 121.953 120.400 -0.361 0.000 2.228 274 K HA -0.183 nan 4.320 nan 0.000 0.202 274 K C -0.150 176.348 176.600 -0.170 0.000 1.051 274 K CA 0.955 57.128 56.287 -0.190 0.000 0.960 274 K CB 0.017 32.440 32.500 -0.127 0.000 0.743 274 K HN 0.227 8.042 8.250 -0.725 0.000 0.458 275 L N -0.266 120.803 121.223 -0.257 0.000 2.562 275 L HA -0.094 nan 4.340 nan 0.000 0.271 275 L C -0.381 176.408 176.870 -0.134 0.000 1.167 275 L CA -0.494 54.250 54.840 -0.160 0.000 0.917 275 L CB -0.691 41.272 42.059 -0.160 0.000 1.187 275 L HN -0.361 7.576 8.230 -0.382 0.064 0.482 276 R N 4.268 124.684 120.500 -0.140 0.000 2.539 276 R HA 0.177 nan 4.340 nan 0.000 0.275 276 R C 0.053 176.171 176.300 -0.304 0.000 1.077 276 R CA 0.147 56.094 56.100 -0.256 0.000 1.097 276 R CB 0.775 30.792 30.300 -0.473 0.000 1.018 276 R HN -0.248 8.251 8.270 -0.091 -0.284 0.483 277 L N 5.347 126.399 121.223 -0.285 0.000 2.022 277 L HA -0.084 nan 4.340 nan 0.000 0.204 277 L C 0.966 177.695 176.870 -0.235 0.000 1.076 277 L CA 3.444 58.168 54.840 -0.192 0.000 0.749 277 L CB 0.115 42.099 42.059 -0.126 0.000 0.903 277 L HN 0.671 8.739 8.230 -0.271 0.000 0.439 278 L N -2.872 118.161 121.223 -0.317 0.000 2.043 278 L HA -0.348 nan 4.340 nan 0.000 0.212 278 L C 0.544 177.302 176.870 -0.187 0.000 1.075 278 L CA 2.978 57.688 54.840 -0.218 0.000 0.752 278 L CB 0.006 41.963 42.059 -0.170 0.000 0.891 278 L HN 0.015 8.044 8.230 -0.335 0.000 0.432 279 Y N -11.657 108.624 120.300 -0.033 0.000 2.682 279 Y HA 0.179 nan 4.550 nan 0.000 0.251 279 Y C -1.420 174.462 175.900 -0.029 0.000 1.172 279 Y CA -2.693 55.383 58.100 -0.040 0.000 1.186 279 Y CB -0.485 37.936 38.460 -0.065 0.000 1.216 279 Y HN -0.615 6.970 8.280 -1.157 0.000 0.540 280 E N -0.748 119.433 120.200 -0.032 0.000 3.100 280 E HA 0.140 nan 4.350 nan 0.000 0.191 280 E C 1.222 177.805 176.600 -0.028 0.000 1.097 280 E CA 1.232 57.639 56.400 0.013 0.000 1.339 280 E CB 2.131 31.834 29.700 0.004 0.000 1.330 280 E HN -0.556 7.690 8.360 -0.190 0.000 0.511 281 C N 0.624 119.891 119.300 -0.055 0.000 2.466 281 C HA -0.134 nan 4.460 nan 0.000 0.278 281 C C 1.743 176.727 174.990 -0.009 0.000 1.288 281 C CA 4.793 63.796 59.018 -0.025 0.000 1.722 281 C CB -0.835 26.887 27.740 -0.031 0.000 2.017 281 C HN 0.402 8.574 8.230 -0.098 0.000 0.488 282 N N -0.290 118.399 118.700 -0.018 0.000 2.106 282 N HA -0.039 nan 4.740 nan 0.000 0.188 282 N C -1.096 174.436 175.510 0.037 0.000 1.029 282 N CA 4.497 57.560 53.050 0.022 0.000 0.848 282 N CB -1.645 36.859 38.487 0.028 0.000 1.007 282 N HN 0.003 8.352 8.380 -0.051 0.000 0.423 283 P HA -0.282 nan 4.420 nan 0.000 0.215 283 P C 1.312 178.646 177.300 0.057 0.000 1.163 283 P CA 2.792 65.872 63.100 -0.032 0.000 0.894 283 P CB -0.149 31.488 31.700 -0.105 0.000 0.791 284 M N -1.955 117.660 119.600 0.026 0.000 2.132 284 M HA -0.350 nan 4.480 nan 0.000 0.263 284 M C 1.824 178.151 176.300 0.045 0.000 1.065 284 M CA 2.892 58.203 55.300 0.018 0.000 1.122 284 M CB -0.390 32.181 32.600 -0.048 0.000 1.365 284 M HN -0.805 7.485 8.290 -0.000 0.000 0.411 285 A N -0.753 122.101 122.820 0.056 0.000 1.892 285 A HA -0.365 nan 4.320 nan 0.000 0.218 285 A C 1.586 179.210 177.584 0.067 0.000 1.188 285 A CA 3.197 55.268 52.037 0.057 0.000 0.631 285 A CB -1.187 17.850 19.000 0.060 0.000 0.822 285 A HN 0.266 8.444 8.150 0.047 0.000 0.447 286 Y N -1.053 119.243 120.300 -0.005 0.000 2.128 286 Y HA -0.542 nan 4.550 nan 0.000 0.284 286 Y C 2.148 178.047 175.900 -0.001 0.000 1.154 286 Y CA 4.563 62.662 58.100 -0.002 0.000 1.149 286 Y CB 0.158 38.608 38.460 -0.016 0.000 0.976 286 Y HN -0.163 8.252 8.280 0.225 0.000 0.505 287 V N -0.273 119.721 119.914 0.134 0.000 2.307 287 V HA -0.527 nan 4.120 nan 0.000 0.245 287 V C 2.247 178.336 176.094 -0.009 0.000 1.045 287 V CA 4.594 66.939 62.300 0.075 0.000 1.024 287 V CB -0.749 31.163 31.823 0.148 0.000 0.651 287 V HN -0.097 8.212 8.190 0.199 0.000 0.449 288 M N -1.614 117.986 119.600 0.000 0.000 2.065 288 M HA -0.446 nan 4.480 nan 0.000 0.259 288 M C 2.915 179.188 176.300 -0.045 0.000 1.069 288 M CA 2.652 57.943 55.300 -0.016 0.000 1.110 288 M CB -1.346 31.253 32.600 -0.001 0.000 1.328 288 M HN -0.106 8.199 8.290 0.026 0.000 0.405 289 E N -0.589 119.567 120.200 -0.074 0.000 2.077 289 E HA -0.317 nan 4.350 nan 0.000 0.193 289 E C 2.872 179.386 176.600 -0.143 0.000 0.989 289 E CA 3.089 59.426 56.400 -0.104 0.000 0.800 289 E CB -0.168 29.457 29.700 -0.126 0.000 0.746 289 E HN 0.410 8.621 8.360 -0.066 0.109 0.452 290 K N -2.125 118.148 120.400 -0.212 0.000 2.365 290 K HA -0.141 nan 4.320 nan 0.000 0.199 290 K C 1.178 177.721 176.600 -0.095 0.000 1.045 290 K CA 2.044 58.217 56.287 -0.190 0.000 0.962 290 K CB -0.129 32.224 32.500 -0.247 0.000 0.759 290 K HN 0.154 8.174 8.250 -0.248 0.081 0.469 291 A N -3.845 118.932 122.820 -0.072 0.000 2.345 291 A HA 0.235 nan 4.320 nan 0.000 0.225 291 A C -0.917 176.643 177.584 -0.040 0.000 1.243 291 A CA -0.841 51.167 52.037 -0.047 0.000 0.875 291 A CB 0.124 19.100 19.000 -0.040 0.000 0.929 291 A HN -0.274 7.676 8.150 -0.076 0.155 0.502 292 G N -2.425 106.349 108.800 -0.043 0.000 2.401 292 G HA2 -0.349 nan 3.960 nan 0.000 0.283 292 G HA3 -0.349 nan 3.960 nan 0.000 0.283 292 G C -1.432 173.458 174.900 -0.017 0.000 1.117 292 G CA 0.188 45.270 45.100 -0.029 0.000 1.051 292 G HN -0.189 7.880 8.290 -0.058 0.187 0.510 293 G N -3.380 105.410 108.800 -0.018 0.000 2.692 293 G HA2 0.758 nan 3.960 nan 0.000 0.291 293 G HA3 0.758 nan 3.960 nan 0.000 0.291 293 G C -2.121 172.777 174.900 -0.004 0.000 1.423 293 G CA -0.576 44.522 45.100 -0.003 0.000 0.843 293 G HN -0.835 7.437 8.290 -0.029 0.000 0.486 294 L N -1.443 119.784 121.223 0.007 0.000 2.256 294 L HA 0.452 nan 4.340 nan 0.000 0.261 294 L C -2.166 174.712 176.870 0.012 0.000 1.022 294 L CA -1.356 53.486 54.840 0.003 0.000 0.828 294 L CB 4.510 46.571 42.059 0.003 0.000 1.374 294 L HN 0.036 8.276 8.230 0.018 0.000 0.436 295 A N -2.778 120.046 122.820 0.008 0.000 2.466 295 A HA 0.585 nan 4.320 nan 0.000 0.284 295 A C -2.247 175.337 177.584 0.000 0.000 1.049 295 A CA -0.082 51.964 52.037 0.016 0.000 0.760 295 A CB 2.300 21.319 19.000 0.030 0.000 1.274 295 A HN 0.205 8.356 8.150 0.002 0.000 0.412 296 T N 4.185 118.731 114.554 -0.015 0.000 2.907 296 T HA 0.653 nan 4.350 nan 0.000 0.290 296 T C 0.171 174.834 174.700 -0.062 0.000 1.066 296 T CA -2.099 59.975 62.100 -0.043 0.000 1.012 296 T CB 2.968 71.800 68.868 -0.060 0.000 1.184 296 T HN 0.064 8.299 8.240 -0.009 0.000 0.522 297 T N 4.519 119.018 114.554 -0.093 0.000 3.055 297 T HA 0.070 nan 4.350 nan 0.000 0.265 297 T C 0.937 175.479 174.700 -0.264 0.000 1.111 297 T CA 1.619 63.642 62.100 -0.129 0.000 1.118 297 T CB 0.076 68.879 68.868 -0.108 0.000 0.909 297 T HN 0.548 8.740 8.240 -0.081 0.000 0.501 298 G N -1.072 107.545 108.800 -0.305 0.000 2.176 298 G HA2 -0.316 nan 3.960 nan 0.000 0.253 298 G HA3 -0.316 nan 3.960 nan 0.000 0.253 298 G C -0.591 174.016 174.900 -0.488 0.000 0.979 298 G CA 1.150 45.896 45.100 -0.589 0.000 0.641 298 G HN -0.014 8.073 8.290 -0.195 0.086 0.530 299 K N -1.930 118.309 120.400 -0.267 0.000 2.937 299 K HA 0.098 nan 4.320 nan 0.000 0.194 299 K C -0.933 175.611 176.600 -0.093 0.000 1.589 299 K CA 0.268 56.455 56.287 -0.166 0.000 1.303 299 K CB 3.156 35.563 32.500 -0.155 0.000 1.864 299 K HN -0.372 7.711 8.250 -0.209 0.041 0.608 300 E N -0.264 119.884 120.200 -0.086 0.000 2.221 300 E HA 0.258 nan 4.350 nan 0.000 0.268 300 E C -2.120 174.452 176.600 -0.047 0.000 0.933 300 E CA -1.603 54.765 56.400 -0.052 0.000 0.809 300 E CB 3.007 32.680 29.700 -0.044 0.000 1.190 300 E HN -0.248 8.047 8.360 -0.107 0.000 0.406 301 A N 2.421 125.224 122.820 -0.028 0.000 2.401 301 A HA 0.266 nan 4.320 nan 0.000 0.259 301 A C 1.497 179.074 177.584 -0.012 0.000 1.103 301 A CA 0.183 52.208 52.037 -0.019 0.000 0.789 301 A CB 0.579 19.575 19.000 -0.007 0.000 1.035 301 A HN 0.388 8.526 8.150 -0.021 0.000 0.491 302 V N 4.474 124.384 119.914 -0.006 0.000 2.233 302 V HA -0.424 nan 4.120 nan 0.000 0.247 302 V C 1.986 178.091 176.094 0.018 0.000 1.050 302 V CA 4.301 66.602 62.300 0.001 0.000 1.010 302 V CB -0.511 31.318 31.823 0.011 0.000 0.637 302 V HN 0.456 8.642 8.190 -0.007 0.000 0.444 303 L N -3.406 117.839 121.223 0.037 0.000 2.349 303 L HA -0.395 nan 4.340 nan 0.000 0.220 303 L C 1.044 177.944 176.870 0.050 0.000 1.130 303 L CA 2.479 57.357 54.840 0.064 0.000 0.791 303 L CB -0.823 41.287 42.059 0.084 0.000 0.918 303 L HN 0.097 8.348 8.230 0.033 0.000 0.444 304 D N -3.635 116.781 120.400 0.026 0.000 2.360 304 D HA 0.013 nan 4.640 nan 0.000 0.210 304 D C 0.401 176.705 176.300 0.007 0.000 1.047 304 D CA 0.341 54.352 54.000 0.018 0.000 0.854 304 D CB 0.473 41.279 40.800 0.010 0.000 0.936 304 D HN -0.735 7.494 8.370 0.016 0.151 0.514 305 I N 2.236 122.808 120.570 0.004 0.000 2.668 305 I HA -0.225 nan 4.170 nan 0.000 0.285 305 I C -0.267 175.846 176.117 -0.006 0.000 1.168 305 I CA 0.900 62.196 61.300 -0.006 0.000 1.424 305 I CB 0.085 38.078 38.000 -0.011 0.000 1.377 305 I HN -0.788 7.373 8.210 0.008 0.053 0.560 306 V N 7.906 127.812 119.914 -0.013 0.000 2.785 306 V HA 0.216 nan 4.120 nan 0.000 0.300 306 V C -1.798 174.284 176.094 -0.020 0.000 1.062 306 V CA -2.467 59.822 62.300 -0.018 0.000 1.029 306 V CB -0.219 31.590 31.823 -0.022 0.000 1.024 306 V HN 0.281 8.462 8.190 -0.014 0.000 0.477 307 P HA 0.296 nan 4.420 nan 0.000 0.280 307 P C -1.653 175.632 177.300 -0.025 0.000 1.272 307 P CA -0.750 62.335 63.100 -0.025 0.000 0.819 307 P CB 1.399 33.085 31.700 -0.024 0.000 1.122 308 T N -1.719 112.822 114.554 -0.022 0.000 3.154 308 T HA 0.140 nan 4.350 nan 0.000 0.258 308 T C -0.861 173.831 174.700 -0.013 0.000 0.899 308 T CA 0.756 62.846 62.100 -0.017 0.000 0.908 308 T CB 1.497 70.358 68.868 -0.013 0.000 1.260 308 T HN 0.592 9.185 8.240 -0.024 -0.367 0.521 309 D N 2.700 123.091 120.400 -0.015 0.000 2.256 309 D HA 0.334 nan 4.640 nan 0.000 0.246 309 D C 1.288 177.562 176.300 -0.044 0.000 1.042 309 D CA -1.417 52.576 54.000 -0.011 0.000 0.841 309 D CB 2.356 43.162 40.800 0.010 0.000 1.223 309 D HN -0.254 8.428 8.370 -0.020 -0.323 0.470 310 I N -1.539 118.981 120.570 -0.083 0.000 2.830 310 I HA -0.073 nan 4.170 nan 0.000 0.263 310 I C 0.015 175.973 176.117 -0.264 0.000 1.230 310 I CA 1.301 62.507 61.300 -0.157 0.000 1.480 310 I CB -0.075 37.806 38.000 -0.198 0.000 1.095 310 I HN 0.441 8.612 8.210 -0.066 0.000 0.455 311 H N -1.524 117.549 119.070 0.004 0.000 2.487 311 H HA 0.269 nan 4.556 nan 0.000 0.290 311 H C -1.106 174.191 175.328 -0.052 0.000 1.081 311 H CA -1.961 54.084 56.048 -0.004 0.000 1.116 311 H CB -0.290 29.497 29.762 0.042 0.000 1.560 311 H HN -0.546 7.954 8.280 -0.044 -0.247 0.548 312 Q N 2.689 122.483 119.800 -0.010 0.000 2.247 312 Q HA -0.230 nan 4.340 nan 0.000 0.288 312 Q C -1.150 174.813 176.000 -0.061 0.000 1.079 312 Q CA 0.575 56.359 55.803 -0.030 0.000 0.932 312 Q CB 0.646 29.356 28.738 -0.046 0.000 1.133 312 Q HN -0.556 7.512 8.270 -0.048 0.174 0.377 313 R N 4.138 124.612 120.500 -0.044 0.000 2.457 313 R HA 0.599 nan 4.340 nan 0.000 0.284 313 R C -0.791 175.472 176.300 -0.063 0.000 1.024 313 R CA -1.550 54.511 56.100 -0.064 0.000 1.025 313 R CB 0.401 30.670 30.300 -0.052 0.000 1.063 313 R HN 0.198 8.451 8.270 -0.028 0.000 0.493 314 A N 3.329 126.104 122.820 -0.076 0.000 2.486 314 A HA 0.433 nan 4.320 nan 0.000 0.300 314 A C -3.081 174.467 177.584 -0.060 0.000 1.048 314 A CA -2.462 49.539 52.037 -0.060 0.000 0.696 314 A CB 1.885 20.851 19.000 -0.058 0.000 1.278 314 A HN 0.558 8.652 8.150 -0.093 0.000 0.405 315 P HA 0.169 nan 4.420 nan 0.000 0.275 315 P C -1.932 175.358 177.300 -0.017 0.000 1.227 315 P CA -0.254 62.829 63.100 -0.029 0.000 0.781 315 P CB 0.756 32.441 31.700 -0.026 0.000 0.906 316 I N 1.765 122.346 120.570 0.019 0.000 2.769 316 I HA 0.757 nan 4.170 nan 0.000 0.298 316 I C -2.288 173.866 176.117 0.060 0.000 1.128 316 I CA -1.561 59.766 61.300 0.046 0.000 1.031 316 I CB 4.418 42.471 38.000 0.088 0.000 1.235 316 I HN 0.032 8.264 8.210 0.036 0.000 0.423 317 I N 5.004 125.603 120.570 0.048 0.000 2.607 317 I HA 0.798 nan 4.170 nan 0.000 0.290 317 I C -2.343 173.824 176.117 0.082 0.000 1.129 317 I CA -0.623 60.703 61.300 0.042 0.000 1.042 317 I CB 3.391 41.381 38.000 -0.017 0.000 1.242 317 I HN 0.294 8.521 8.210 0.029 0.000 0.421 318 L N 1.413 122.724 121.223 0.146 0.000 2.720 318 L HA 0.919 nan 4.340 nan 0.000 0.261 318 L C -1.740 175.206 176.870 0.126 0.000 1.046 318 L CA -1.325 53.589 54.840 0.122 0.000 0.886 318 L CB 3.177 45.317 42.059 0.134 0.000 1.493 318 L HN 0.875 9.218 8.230 0.187 0.000 0.407 319 G N -2.825 106.023 108.800 0.079 0.000 2.260 319 G HA2 -0.152 nan 3.960 nan 0.000 0.250 319 G HA3 -0.152 nan 3.960 nan 0.000 0.250 319 G C -1.964 172.968 174.900 0.054 0.000 1.340 319 G CA -0.013 45.131 45.100 0.074 0.000 1.056 319 G HN -0.116 8.207 8.290 0.055 0.000 0.471 320 S N 2.160 117.897 115.700 0.061 0.000 2.573 320 S HA -0.050 nan 4.470 nan 0.000 0.297 320 S C -0.606 174.027 174.600 0.056 0.000 1.280 320 S CA -0.379 57.854 58.200 0.054 0.000 1.061 320 S CB 0.087 63.328 63.200 0.068 0.000 0.812 320 S HN -0.321 8.033 8.310 0.074 0.000 0.500 321 P HA -0.410 nan 4.420 nan 0.000 0.207 321 P C 1.513 178.846 177.300 0.054 0.000 0.954 321 P CA 2.687 65.810 63.100 0.038 0.000 0.990 321 P CB 0.063 31.780 31.700 0.028 0.000 0.721 322 E N -2.662 117.576 120.200 0.063 0.000 2.136 322 E HA -0.517 nan 4.350 nan 0.000 0.208 322 E C 2.519 179.183 176.600 0.107 0.000 1.035 322 E CA 3.307 59.753 56.400 0.078 0.000 0.838 322 E CB -0.653 29.098 29.700 0.085 0.000 0.748 322 E HN -0.023 8.372 8.360 0.058 0.000 0.459 323 D N -1.080 119.402 120.400 0.136 0.000 2.084 323 D HA -0.200 nan 4.640 nan 0.000 0.194 323 D C 2.520 178.884 176.300 0.107 0.000 0.990 323 D CA 3.228 57.347 54.000 0.198 0.000 0.826 323 D CB -0.312 40.629 40.800 0.235 0.000 0.971 323 D HN -0.430 7.988 8.370 0.121 0.025 0.453 324 V N -0.934 119.011 119.914 0.052 0.000 2.626 324 V HA -0.291 nan 4.120 nan 0.000 0.252 324 V C 2.353 178.448 176.094 0.001 0.000 1.067 324 V CA 3.527 65.823 62.300 -0.007 0.000 1.081 324 V CB -0.916 30.911 31.823 0.006 0.000 0.686 324 V HN 0.027 8.185 8.190 0.067 0.072 0.468 325 T N 1.856 116.430 114.554 0.033 0.000 2.857 325 T HA -0.307 nan 4.350 nan 0.000 0.266 325 T C 1.426 176.157 174.700 0.052 0.000 1.048 325 T CA 4.539 66.661 62.100 0.038 0.000 1.139 325 T CB -0.650 68.242 68.868 0.041 0.000 0.874 325 T HN 0.153 8.325 8.240 0.046 0.095 0.455 326 E N 2.898 123.146 120.200 0.081 0.000 2.058 326 E HA -0.356 nan 4.350 nan 0.000 0.194 326 E C 1.656 178.318 176.600 0.104 0.000 0.997 326 E CA 3.290 59.766 56.400 0.127 0.000 0.801 326 E CB -0.131 29.712 29.700 0.239 0.000 0.746 326 E HN 0.057 8.265 8.360 0.091 0.206 0.450 327 L N -0.954 120.255 121.223 -0.023 0.000 2.201 327 L HA -0.165 nan 4.340 nan 0.000 0.212 327 L C 1.547 178.448 176.870 0.052 0.000 1.105 327 L CA 2.809 57.566 54.840 -0.138 0.000 0.775 327 L CB -0.190 41.617 42.059 -0.420 0.000 0.913 327 L HN -0.571 7.544 8.230 -0.059 0.079 0.440 328 L N -1.315 119.947 121.223 0.064 0.000 2.131 328 L HA -0.312 nan 4.340 nan 0.000 0.206 328 L C 1.998 178.931 176.870 0.105 0.000 1.087 328 L CA 3.147 58.057 54.840 0.115 0.000 0.767 328 L CB -0.929 41.164 42.059 0.056 0.000 0.917 328 L HN -0.219 7.889 8.230 0.030 0.139 0.441 329 E N -0.177 120.064 120.200 0.069 0.000 2.070 329 E HA -0.428 nan 4.350 nan 0.000 0.197 329 E C 2.718 179.350 176.600 0.053 0.000 1.004 329 E CA 3.387 59.821 56.400 0.057 0.000 0.805 329 E CB -0.188 29.541 29.700 0.047 0.000 0.744 329 E HN 0.050 8.357 8.360 0.062 0.091 0.451 330 I N -1.531 119.057 120.570 0.030 0.000 2.286 330 I HA -0.408 nan 4.170 nan 0.000 0.248 330 I C 1.965 178.044 176.117 -0.063 0.000 1.115 330 I CA 3.473 64.746 61.300 -0.045 0.000 1.392 330 I CB 0.045 37.975 38.000 -0.116 0.000 1.065 330 I HN -0.458 7.785 8.210 0.042 -0.008 0.418 331 Y N -2.242 118.043 120.300 -0.024 0.000 2.483 331 Y HA -0.358 nan 4.550 nan 0.000 0.291 331 Y C 1.856 177.790 175.900 0.057 0.000 1.143 331 Y CA 2.789 60.897 58.100 0.013 0.000 1.289 331 Y CB -0.431 38.025 38.460 -0.006 0.000 0.983 331 Y HN -0.495 7.768 8.280 0.129 0.094 0.556 332 Q N -0.130 119.775 119.800 0.175 0.000 1.948 332 Q HA -0.316 nan 4.340 nan 0.000 0.205 332 Q C 0.787 176.860 176.000 0.121 0.000 0.992 332 Q CA 2.851 58.730 55.803 0.126 0.000 0.849 332 Q CB -0.016 28.773 28.738 0.085 0.000 0.918 332 Q HN -0.579 7.748 8.270 0.149 0.032 0.421 333 K N -0.053 120.415 120.400 0.113 0.000 2.229 333 K HA -0.010 nan 4.320 nan 0.000 0.247 333 K C -1.060 175.652 176.600 0.187 0.000 1.117 333 K CA -0.541 55.809 56.287 0.105 0.000 1.036 333 K CB -0.794 31.752 32.500 0.078 0.000 1.654 333 K HN -0.034 8.277 8.250 0.102 0.000 0.405 334 H N 1.541 120.619 119.070 0.013 0.000 5.319 334 H HA 0.237 nan 4.556 nan 0.000 0.085 334 H C -2.002 173.333 175.328 0.011 0.000 1.315 334 H CA 0.233 56.275 56.048 -0.010 0.000 0.457 334 H CB 2.493 32.212 29.762 -0.071 0.000 1.621 334 H HN -0.091 8.238 8.280 0.142 0.036 0.086 335 A N 0.000 122.931 122.820 0.184 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.126 52.037 0.149 0.000 0.836 335 A CB 0.000 19.035 19.000 0.059 0.000 0.831 335 A HN 0.000 8.327 8.150 0.296 0.000 0.486