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 7tim_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKWV ILGHSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDWTNVV VAYEPVWAIG TGLAATPEDA QDIHASIRKF LASKLGDKAA DATA SEQUENCE SELRILYGGS ANGSNAVTFK DKADVDGFLV GGASLKPEFV DIINSRN 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 0.000 177.616 177.584 0.053 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.024 19.000 0.039 0.000 0.831 3 R N 0.237 120.777 120.500 0.067 0.000 2.575 3 R HA 0.623 4.963 4.340 -0.000 0.000 0.293 3 R C -1.131 175.240 176.300 0.119 0.000 0.983 3 R CA -0.546 55.606 56.100 0.086 0.000 0.887 3 R CB 2.321 32.669 30.300 0.080 0.000 1.184 3 R HN 0.735 nan 8.270 nan 0.000 0.445 4 T N 3.339 117.973 114.554 0.133 0.000 2.832 4 T HA 0.127 4.477 4.350 -0.000 0.000 0.296 4 T C -0.209 174.630 174.700 0.231 0.000 0.968 4 T CA -0.141 62.059 62.100 0.167 0.000 1.107 4 T CB 0.158 69.113 68.868 0.145 0.000 0.916 4 T HN 0.241 nan 8.240 nan 0.000 0.517 5 F N 4.434 124.425 119.950 0.067 0.000 2.608 5 F HA 0.331 4.858 4.527 0.000 0.000 0.380 5 F C -0.465 175.398 175.800 0.105 0.000 1.083 5 F CA -0.934 57.107 58.000 0.069 0.000 1.266 5 F CB -0.016 39.010 39.000 0.043 0.000 1.076 5 F HN 0.460 nan 8.300 nan 0.000 0.574 6 F N 6.943 126.648 119.950 -0.408 0.000 2.477 6 F HA 0.620 5.147 4.527 -0.000 0.000 0.335 6 F C -1.642 173.831 175.800 -0.546 0.000 1.130 6 F CA -0.975 56.799 58.000 -0.377 0.000 0.948 6 F CB 1.161 40.003 39.000 -0.264 0.000 1.154 6 F HN 0.173 nan 8.300 nan 0.000 0.439 7 V N 5.173 124.725 119.914 -0.604 0.000 2.487 7 V HA 0.767 4.887 4.120 -0.000 0.000 0.298 7 V C 0.166 176.084 176.094 -0.295 0.000 1.028 7 V CA -0.710 61.384 62.300 -0.344 0.000 0.860 7 V CB 1.340 32.919 31.823 -0.407 0.000 0.991 7 V HN 0.985 nan 8.190 nan 0.000 0.427 8 G N 2.110 110.940 108.800 0.050 0.000 2.415 8 G HA2 0.631 4.591 3.960 -0.000 0.000 0.327 8 G HA3 0.631 4.591 3.960 -0.000 0.000 0.327 8 G C -0.201 174.854 174.900 0.259 0.000 1.182 8 G CA -0.575 44.594 45.100 0.116 0.000 0.924 8 G HN 1.060 nan 8.290 nan 0.000 0.470 9 G N 0.644 109.573 108.800 0.214 0.000 2.533 9 G HA2 0.379 4.339 3.960 -0.000 0.000 0.310 9 G HA3 0.379 4.339 3.960 -0.000 0.000 0.310 9 G C -0.611 174.396 174.900 0.179 0.000 1.266 9 G CA -0.600 44.552 45.100 0.088 0.000 0.967 9 G HN 0.513 nan 8.290 nan 0.000 0.493 10 N N 2.840 121.628 118.700 0.148 0.000 2.558 10 N HA 0.211 4.950 4.740 -0.000 0.000 0.233 10 N C 0.779 176.418 175.510 0.216 0.000 1.038 10 N CA -1.118 52.032 53.050 0.166 0.000 0.934 10 N CB 0.273 38.822 38.487 0.103 0.000 1.175 10 N HN 0.228 nan 8.380 nan 0.000 0.512 11 F N 2.842 122.739 119.950 -0.088 0.000 2.269 11 F HA -0.042 4.485 4.527 -0.000 0.000 0.301 11 F C 1.523 177.293 175.800 -0.050 0.000 1.082 11 F CA 0.504 58.456 58.000 -0.079 0.000 1.360 11 F CB -0.555 38.413 39.000 -0.054 0.000 1.041 11 F HN 0.438 nan 8.300 nan 0.000 0.512 12 K N -1.258 119.229 120.400 0.145 0.000 1.705 12 K HA -0.283 4.037 4.320 -0.000 0.000 0.508 12 K C -0.340 176.313 176.600 0.089 0.000 1.840 12 K CA 0.693 57.013 56.287 0.054 0.000 0.816 12 K CB -1.470 31.040 32.500 0.017 0.000 1.348 12 K HN 0.003 nan 8.250 nan 0.000 0.681 13 L N 3.293 124.555 121.223 0.066 0.000 2.399 13 L HA 0.229 4.569 4.340 -0.000 0.000 0.257 13 L C -0.845 176.078 176.870 0.088 0.000 1.236 13 L CA 0.563 55.449 54.840 0.077 0.000 1.144 13 L CB -0.911 41.179 42.059 0.051 0.000 1.379 13 L HN 0.341 nan 8.230 nan 0.000 0.414 14 N N 2.308 121.088 118.700 0.132 0.000 2.367 14 N HA 0.796 5.536 4.740 -0.000 0.000 0.278 14 N C -0.573 175.038 175.510 0.168 0.000 1.117 14 N CA -0.175 52.935 53.050 0.100 0.000 0.867 14 N CB 2.423 40.918 38.487 0.013 0.000 1.649 14 N HN 0.392 nan 8.380 nan 0.000 0.479 15 G N 0.145 108.996 108.800 0.085 0.000 2.357 15 G HA2 0.252 4.212 3.960 -0.000 0.000 0.643 15 G HA3 0.252 4.212 3.960 -0.000 0.000 0.643 15 G C -1.405 173.429 174.900 -0.110 0.000 1.358 15 G CA -0.331 44.758 45.100 -0.018 0.000 0.986 15 G HN 0.919 nan 8.290 nan 0.000 0.620 16 S N -1.061 114.429 115.700 -0.350 0.000 2.638 16 S HA 0.679 5.149 4.470 -0.000 0.000 0.274 16 S C 0.769 175.060 174.600 -0.515 0.000 1.157 16 S CA -0.166 57.842 58.200 -0.321 0.000 0.826 16 S CB 2.050 65.198 63.200 -0.086 0.000 1.139 16 S HN 0.795 nan 8.310 nan 0.000 0.474 17 K N 0.373 120.570 120.400 -0.338 0.000 2.147 17 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 17 K C 2.109 178.720 176.600 0.019 0.000 1.049 17 K CA 1.516 57.639 56.287 -0.273 0.000 0.936 17 K CB -0.218 31.993 32.500 -0.482 0.000 0.722 17 K HN 0.739 nan 8.250 nan 0.000 0.446 18 Q N 0.936 120.715 119.800 -0.036 0.000 2.049 18 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 18 Q C 2.051 178.055 176.000 0.007 0.000 0.971 18 Q CA 1.994 57.804 55.803 0.013 0.000 0.833 18 Q CB 0.030 28.764 28.738 -0.007 0.000 0.896 18 Q HN 0.292 nan 8.270 nan 0.000 0.434 19 S N -0.062 115.616 115.700 -0.038 0.000 2.406 19 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 19 S C 1.914 176.501 174.600 -0.022 0.000 1.020 19 S CA 0.818 58.992 58.200 -0.044 0.000 0.965 19 S CB -0.409 62.751 63.200 -0.066 0.000 0.798 19 S HN 0.445 nan 8.310 nan 0.000 0.488 20 I N 1.232 121.800 120.570 -0.003 0.000 2.439 20 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 20 I C 2.680 178.833 176.117 0.060 0.000 1.139 20 I CA 1.090 62.438 61.300 0.081 0.000 1.438 20 I CB -0.191 37.848 38.000 0.066 0.000 1.085 20 I HN 0.244 nan 8.210 nan 0.000 0.427 21 K N 1.532 121.988 120.400 0.092 0.000 2.026 21 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 21 K C 1.972 178.584 176.600 0.020 0.000 1.048 21 K CA 1.803 58.123 56.287 0.056 0.000 0.929 21 K CB -0.320 32.269 32.500 0.148 0.000 0.713 21 K HN 0.318 nan 8.250 nan 0.000 0.439 22 E N -0.432 119.781 120.200 0.022 0.000 2.051 22 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 22 E C 1.914 178.517 176.600 0.005 0.000 0.991 22 E CA 1.430 57.835 56.400 0.008 0.000 0.799 22 E CB -0.121 29.577 29.700 -0.003 0.000 0.748 22 E HN 0.245 nan 8.360 nan 0.000 0.449 23 I N 0.475 121.046 120.570 0.002 0.000 2.127 23 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 23 I C 2.379 178.523 176.117 0.046 0.000 1.075 23 I CA 0.906 62.211 61.300 0.007 0.000 1.334 23 I CB -0.444 37.547 38.000 -0.014 0.000 1.040 23 I HN 0.056 nan 8.210 nan 0.000 0.405 24 V N -0.166 119.772 119.914 0.038 0.000 2.427 24 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 24 V C 2.354 178.452 176.094 0.008 0.000 1.051 24 V CA 1.648 63.960 62.300 0.020 0.000 1.048 24 V CB -0.680 31.116 31.823 -0.045 0.000 0.666 24 V HN 0.435 nan 8.190 nan 0.000 0.456 25 E N -0.028 120.173 120.200 0.001 0.000 2.110 25 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 25 E C 2.431 179.040 176.600 0.015 0.000 0.988 25 E CA 1.236 57.638 56.400 0.003 0.000 0.804 25 E CB -0.128 29.575 29.700 0.005 0.000 0.745 25 E HN 0.494 nan 8.360 nan 0.000 0.458 26 R N 0.546 121.061 120.500 0.024 0.000 2.073 26 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 26 R C 2.177 178.504 176.300 0.045 0.000 1.134 26 R CA 0.950 57.070 56.100 0.033 0.000 0.952 26 R CB -0.102 30.221 30.300 0.037 0.000 0.850 26 R HN 0.113 nan 8.270 nan 0.000 0.433 27 L N 1.703 122.964 121.223 0.063 0.000 2.083 27 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 27 L C 1.834 178.726 176.870 0.035 0.000 1.083 27 L CA 1.612 56.493 54.840 0.068 0.000 0.752 27 L CB -1.524 40.593 42.059 0.096 0.000 0.899 27 L HN 0.318 nan 8.230 nan 0.000 0.433 28 N N -0.826 117.889 118.700 0.025 0.000 2.120 28 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 28 N C 1.803 177.320 175.510 0.012 0.000 1.024 28 N CA 1.641 54.699 53.050 0.013 0.000 0.852 28 N CB -0.189 38.300 38.487 0.004 0.000 1.003 28 N HN 0.285 nan 8.380 nan 0.000 0.424 29 T N 0.960 115.522 114.554 0.014 0.000 2.809 29 T HA 0.141 4.491 4.350 -0.000 0.000 0.260 29 T C 0.876 175.583 174.700 0.012 0.000 1.039 29 T CA 0.682 62.789 62.100 0.012 0.000 1.141 29 T CB -0.207 68.669 68.868 0.013 0.000 0.869 29 T HN 0.306 nan 8.240 nan 0.000 0.437 30 A N 1.268 124.097 122.820 0.015 0.000 2.386 30 A HA 0.452 4.772 4.320 -0.000 0.000 0.248 30 A C 0.393 177.981 177.584 0.008 0.000 1.082 30 A CA -0.302 51.742 52.037 0.012 0.000 0.789 30 A CB 0.197 19.206 19.000 0.016 0.000 1.025 30 A HN 0.289 nan 8.150 nan 0.000 0.490 31 S N 0.873 116.576 115.700 0.005 0.000 2.405 31 S HA 0.416 4.886 4.470 -0.000 0.000 0.291 31 S C 0.035 174.636 174.600 0.002 0.000 1.137 31 S CA -0.054 58.149 58.200 0.004 0.000 1.061 31 S CB -0.750 62.452 63.200 0.003 0.000 1.001 31 S HN 0.634 nan 8.310 nan 0.000 0.507 32 I N 1.120 121.691 120.570 0.002 0.000 2.646 32 I HA 0.701 4.871 4.170 -0.000 0.000 0.299 32 I C -2.809 173.313 176.117 0.009 0.000 1.036 32 I CA -2.963 58.338 61.300 0.001 0.000 1.074 32 I CB 1.319 39.313 38.000 -0.010 0.000 1.258 32 I HN 0.230 nan 8.210 nan 0.000 0.430 33 P HA 0.048 nan 4.420 nan 0.000 0.269 33 P C -0.899 176.417 177.300 0.027 0.000 1.211 33 P CA 0.012 63.127 63.100 0.025 0.000 0.781 33 P CB 0.439 32.163 31.700 0.041 0.000 0.877 34 E N 1.383 121.597 120.200 0.025 0.000 2.345 34 E HA 0.102 4.452 4.350 -0.000 0.000 0.259 34 E C 0.050 176.674 176.600 0.039 0.000 1.117 34 E CA -0.429 55.987 56.400 0.026 0.000 0.913 34 E CB -0.001 29.711 29.700 0.021 0.000 1.057 34 E HN 0.397 nan 8.360 nan 0.000 0.432 35 N N -0.239 118.488 118.700 0.044 0.000 2.714 35 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 35 N C -1.231 174.332 175.510 0.087 0.000 1.117 35 N CA 0.790 53.877 53.050 0.061 0.000 0.719 35 N CB -0.639 37.883 38.487 0.059 0.000 1.081 35 N HN 0.289 nan 8.380 nan 0.000 0.557 36 V N -0.052 119.906 119.914 0.073 0.000 2.834 36 V HA 0.477 4.597 4.120 -0.000 0.000 0.313 36 V C 0.030 176.125 176.094 0.000 0.000 1.060 36 V CA -0.513 61.840 62.300 0.088 0.000 0.989 36 V CB 1.920 33.804 31.823 0.103 0.000 1.041 36 V HN 0.207 nan 8.190 nan 0.000 0.459 37 E N 3.174 123.325 120.200 -0.083 0.000 2.186 37 E HA 0.541 4.891 4.350 -0.000 0.000 0.255 37 E C -1.609 174.674 176.600 -0.527 0.000 0.881 37 E CA -0.402 55.871 56.400 -0.213 0.000 0.752 37 E CB 1.678 31.310 29.700 -0.113 0.000 1.176 37 E HN 0.560 nan 8.360 nan 0.000 0.421 38 V N 4.205 123.887 119.914 -0.388 0.000 2.435 38 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 38 V C -0.365 175.502 176.094 -0.378 0.000 1.030 38 V CA -0.810 61.249 62.300 -0.402 0.000 0.881 38 V CB 1.717 33.429 31.823 -0.186 0.000 0.983 38 V HN 0.412 nan 8.190 nan 0.000 0.445 39 V N 6.019 125.671 119.914 -0.436 0.000 2.447 39 V HA 0.485 4.605 4.120 -0.000 0.000 0.292 39 V C -0.299 175.746 176.094 -0.082 0.000 1.021 39 V CA -0.452 61.672 62.300 -0.294 0.000 0.850 39 V CB 1.567 33.050 31.823 -0.567 0.000 1.005 39 V HN 0.825 nan 8.190 nan 0.000 0.426 40 I N 1.092 121.643 120.570 -0.032 0.000 2.353 40 I HA 0.658 4.828 4.170 -0.000 0.000 0.293 40 I C -0.373 175.612 176.117 -0.220 0.000 0.992 40 I CA -0.055 61.218 61.300 -0.045 0.000 1.268 40 I CB 1.278 39.287 38.000 0.014 0.000 1.387 40 I HN 0.475 nan 8.210 nan 0.000 0.478 41 C N 7.703 126.834 119.300 -0.281 0.000 2.317 41 C HA 0.498 4.958 4.460 -0.000 0.000 0.306 41 C C -2.018 172.684 174.990 -0.480 0.000 1.087 41 C CA -1.155 57.708 59.018 -0.258 0.000 1.529 41 C CB -0.204 27.507 27.740 -0.048 0.000 1.880 41 C HN 0.644 nan 8.230 nan 0.000 0.417 42 P HA 0.352 nan 4.420 nan 0.000 0.278 42 P C -2.760 174.487 177.300 -0.088 0.000 1.266 42 P CA -1.675 61.130 63.100 -0.491 0.000 0.807 42 P CB -0.099 31.357 31.700 -0.407 0.000 1.094 43 P HA -0.036 nan 4.420 nan 0.000 0.266 43 P C 0.831 178.137 177.300 0.011 0.000 1.193 43 P CA 0.397 63.542 63.100 0.074 0.000 0.770 43 P CB -0.031 31.768 31.700 0.165 0.000 0.836 44 A N 2.975 125.776 122.820 -0.031 0.000 1.948 44 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 44 A C 2.073 179.602 177.584 -0.092 0.000 1.177 44 A CA 2.455 54.464 52.037 -0.047 0.000 0.636 44 A CB -1.980 16.992 19.000 -0.046 0.000 0.815 44 A HN 0.556 nan 8.150 nan 0.000 0.449 45 T N -1.311 113.126 114.554 -0.194 0.000 2.721 45 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 45 T C 1.032 175.471 174.700 -0.435 0.000 1.038 45 T CA 1.975 63.843 62.100 -0.387 0.000 1.145 45 T CB -0.416 68.106 68.868 -0.577 0.000 0.858 45 T HN 0.645 nan 8.240 nan 0.000 0.459 46 Y N 0.074 120.389 120.300 0.025 0.000 2.555 46 Y HA 0.449 4.999 4.550 -0.000 0.000 0.259 46 Y C 1.626 177.565 175.900 0.065 0.000 1.179 46 Y CA -0.926 57.223 58.100 0.082 0.000 1.230 46 Y CB -0.540 37.990 38.460 0.117 0.000 1.146 46 Y HN 0.126 nan 8.280 nan 0.000 0.526 47 L N -0.019 121.267 121.223 0.105 0.000 1.956 47 L HA -0.288 4.052 4.340 -0.000 0.000 0.216 47 L C 2.397 179.306 176.870 0.065 0.000 1.073 47 L CA 2.216 57.085 54.840 0.049 0.000 0.762 47 L CB -0.432 41.637 42.059 0.017 0.000 0.889 47 L HN 0.229 nan 8.230 nan 0.000 0.433 48 D N -0.747 119.701 120.400 0.079 0.000 2.126 48 D HA -0.315 4.325 4.640 -0.000 0.000 0.190 48 D C 2.058 178.432 176.300 0.122 0.000 1.001 48 D CA 1.812 55.861 54.000 0.082 0.000 0.841 48 D CB -0.290 40.554 40.800 0.073 0.000 0.949 48 D HN 0.354 nan 8.370 nan 0.000 0.446 49 Y N 0.982 121.311 120.300 0.049 0.000 2.145 49 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 49 Y C 2.510 178.435 175.900 0.041 0.000 1.145 49 Y CA 2.128 60.264 58.100 0.059 0.000 1.148 49 Y CB -0.747 37.780 38.460 0.111 0.000 0.981 49 Y HN -0.059 nan 8.280 nan 0.000 0.507 50 S N -0.110 115.543 115.700 -0.079 0.000 2.359 50 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 50 S C 2.112 176.613 174.600 -0.166 0.000 1.039 50 S CA 1.988 60.067 58.200 -0.201 0.000 1.042 50 S CB -0.933 62.207 63.200 -0.100 0.000 0.915 50 S HN 0.371 nan 8.310 nan 0.000 0.439 51 V N 2.266 122.136 119.914 -0.073 0.000 2.392 51 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 51 V C 2.599 178.660 176.094 -0.054 0.000 1.059 51 V CA 1.885 64.158 62.300 -0.045 0.000 1.051 51 V CB -1.133 30.684 31.823 -0.010 0.000 0.658 51 V HN 0.718 nan 8.190 nan 0.000 0.455 52 S N -0.595 115.069 115.700 -0.060 0.000 2.481 52 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 52 S C 1.777 176.323 174.600 -0.091 0.000 0.996 52 S CA 0.841 59.014 58.200 -0.045 0.000 0.942 52 S CB -0.197 63.008 63.200 0.008 0.000 0.768 52 S HN 0.360 nan 8.310 nan 0.000 0.520 53 L N 1.514 122.627 121.223 -0.183 0.000 2.162 53 L HA 0.357 4.697 4.340 -0.000 0.000 0.205 53 L C 0.906 177.714 176.870 -0.104 0.000 1.086 53 L CA 0.484 55.212 54.840 -0.187 0.000 0.778 53 L CB -0.630 41.222 42.059 -0.345 0.000 0.928 53 L HN 0.173 nan 8.230 nan 0.000 0.446 54 V N 1.195 121.056 119.914 -0.088 0.000 2.617 54 V HA -0.089 4.031 4.120 -0.000 0.000 0.304 54 V C 1.286 177.364 176.094 -0.027 0.000 1.040 54 V CA 0.576 62.849 62.300 -0.045 0.000 1.149 54 V CB 0.494 32.296 31.823 -0.034 0.000 0.914 54 V HN 0.359 nan 8.190 nan 0.000 0.487 55 K N 2.462 122.853 120.400 -0.015 0.000 2.464 55 K HA 0.194 4.514 4.320 -0.000 0.000 0.206 55 K C 0.128 176.727 176.600 -0.001 0.000 1.186 55 K CA -0.229 56.053 56.287 -0.008 0.000 0.990 55 K CB 0.506 33.002 32.500 -0.007 0.000 1.003 55 K HN 0.368 nan 8.250 nan 0.000 0.562 56 K N 2.598 122.999 120.400 0.001 0.000 2.312 56 K HA 0.132 4.452 4.320 -0.000 0.000 0.287 56 K C -1.757 174.847 176.600 0.007 0.000 1.062 56 K CA -2.473 53.817 56.287 0.005 0.000 0.934 56 K CB 0.567 33.072 32.500 0.007 0.000 1.027 56 K HN -0.105 nan 8.250 nan 0.000 0.478 57 P HA -0.123 nan 4.420 nan 0.000 0.225 57 P C 0.330 177.641 177.300 0.018 0.000 1.148 57 P CA 1.045 64.154 63.100 0.015 0.000 0.779 57 P CB 0.610 32.320 31.700 0.016 0.000 0.780 58 Q N -0.651 119.155 119.800 0.009 0.000 2.354 58 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 58 Q C 0.611 176.599 176.000 -0.020 0.000 0.933 58 Q CA 0.466 56.268 55.803 -0.002 0.000 0.901 58 Q CB -0.182 28.549 28.738 -0.011 0.000 1.007 58 Q HN 0.116 nan 8.270 nan 0.000 0.495 59 V N 1.005 120.915 119.914 -0.007 0.000 2.432 59 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 59 V C 0.203 176.305 176.094 0.014 0.000 1.043 59 V CA -0.381 61.913 62.300 -0.009 0.000 0.925 59 V CB 1.413 33.241 31.823 0.008 0.000 0.985 59 V HN 0.012 nan 8.190 nan 0.000 0.466 60 T N 3.911 118.476 114.554 0.019 0.000 2.932 60 T HA 0.651 5.001 4.350 -0.000 0.000 0.289 60 T C -0.435 174.308 174.700 0.071 0.000 1.039 60 T CA -0.363 61.792 62.100 0.093 0.000 1.024 60 T CB 2.061 71.070 68.868 0.235 0.000 1.090 60 T HN 0.366 nan 8.240 nan 0.000 0.496 61 V N 1.206 121.178 119.914 0.097 0.000 2.581 61 V HA 0.872 4.992 4.120 -0.000 0.000 0.303 61 V C 0.548 176.729 176.094 0.146 0.000 1.041 61 V CA -0.437 61.891 62.300 0.047 0.000 0.907 61 V CB 1.733 33.553 31.823 -0.004 0.000 0.994 61 V HN 1.050 nan 8.190 nan 0.000 0.442 62 G N 1.715 110.575 108.800 0.100 0.000 2.672 62 G HA2 0.787 4.747 3.960 -0.000 0.000 0.292 62 G HA3 0.787 4.747 3.960 -0.000 0.000 0.292 62 G C -1.058 173.884 174.900 0.071 0.000 1.375 62 G CA -0.213 44.999 45.100 0.186 0.000 0.890 62 G HN 1.037 nan 8.290 nan 0.000 0.476 63 A N -0.302 122.566 122.820 0.081 0.000 2.299 63 A HA 0.627 4.947 4.320 -0.000 0.000 0.332 63 A C 0.856 178.463 177.584 0.039 0.000 1.131 63 A CA -0.511 51.544 52.037 0.031 0.000 0.844 63 A CB 1.249 20.263 19.000 0.023 0.000 1.251 63 A HN 0.641 nan 8.150 nan 0.000 0.486 64 Q N -0.378 119.431 119.800 0.014 0.000 2.378 64 Q HA 0.010 4.350 4.340 -0.000 0.000 0.205 64 Q C -0.286 175.722 176.000 0.014 0.000 0.954 64 Q CA 0.802 56.611 55.803 0.011 0.000 0.901 64 Q CB 0.121 28.852 28.738 -0.011 0.000 0.981 64 Q HN 0.646 nan 8.270 nan 0.000 0.483 65 N N -1.535 117.173 118.700 0.012 0.000 3.452 65 N HA 0.438 5.178 4.740 -0.000 0.000 0.231 65 N C -2.215 173.301 175.510 0.010 0.000 1.264 65 N CA 0.007 53.061 53.050 0.007 0.000 0.928 65 N CB 1.167 39.653 38.487 -0.002 0.000 1.547 65 N HN 0.013 nan 8.380 nan 0.000 0.509 66 A N 0.766 123.589 122.820 0.004 0.000 2.593 66 A HA 0.627 4.947 4.320 -0.000 0.000 0.290 66 A C -1.857 175.739 177.584 0.019 0.000 1.126 66 A CA -0.504 51.553 52.037 0.033 0.000 0.695 66 A CB 0.716 19.747 19.000 0.051 0.000 1.290 66 A HN 0.578 nan 8.150 nan 0.000 0.414 67 Y N 0.369 120.604 120.300 -0.108 0.000 2.518 67 Y HA 0.547 5.096 4.550 -0.000 0.000 0.332 67 Y C 1.276 177.010 175.900 -0.277 0.000 1.276 67 Y CA -0.226 57.749 58.100 -0.208 0.000 1.418 67 Y CB 1.082 39.427 38.460 -0.192 0.000 1.527 67 Y HN 0.626 nan 8.280 nan 0.000 0.549 68 L N 0.461 120.898 121.223 -1.310 0.000 2.629 68 L HA 0.461 4.801 4.340 -0.000 0.000 0.230 68 L C -0.565 175.594 176.870 -1.186 0.000 1.151 68 L CA 0.350 54.615 54.840 -0.959 0.000 0.924 68 L CB -0.346 41.244 42.059 -0.783 0.000 1.137 68 L HN 0.425 nan 8.230 nan 0.000 0.457 69 K N -0.613 119.104 120.400 -1.138 0.000 2.477 69 K HA 0.679 4.999 4.320 -0.000 0.000 0.255 69 K C 0.566 176.767 176.600 -0.666 0.000 0.952 69 K CA 0.218 55.870 56.287 -1.058 0.000 0.826 69 K CB 2.217 34.395 32.500 -0.537 0.000 1.331 69 K HN -0.083 nan 8.250 nan 0.000 0.437 70 A N 0.946 123.501 122.820 -0.442 0.000 1.970 70 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 70 A C 0.666 178.339 177.584 0.148 0.000 1.170 70 A CA 1.452 53.576 52.037 0.145 0.000 0.645 70 A CB -0.118 19.132 19.000 0.417 0.000 0.816 70 A HN 0.515 nan 8.150 nan 0.000 0.447 71 S N -3.359 112.438 115.700 0.161 0.000 2.638 71 S HA 0.653 5.123 4.470 -0.000 0.000 0.274 71 S C -0.326 174.472 174.600 0.330 0.000 1.157 71 S CA 0.518 58.837 58.200 0.199 0.000 0.826 71 S CB 1.191 64.463 63.200 0.121 0.000 1.139 71 S HN 2.024 nan 8.310 nan 0.000 0.474 72 G N 0.601 109.497 108.800 0.161 0.000 2.325 72 G HA2 0.489 4.449 3.960 -0.000 0.000 0.285 72 G HA3 0.489 4.449 3.960 -0.000 0.000 0.285 72 G C -0.590 173.982 174.900 -0.546 0.000 1.303 72 G CA -0.141 44.861 45.100 -0.163 0.000 0.970 72 G HN 1.639 nan 8.290 nan 0.000 0.490 73 A N -0.119 122.032 122.820 -1.116 0.000 3.015 73 A HA 0.704 5.024 4.320 -0.000 0.000 0.293 73 A C -0.680 176.261 177.584 -1.071 0.000 1.572 73 A CA -0.159 51.400 52.037 -0.796 0.000 1.274 73 A CB -1.007 17.671 19.000 -0.536 0.000 1.156 73 A HN 1.086 nan 8.150 nan 0.000 0.562 74 F N 0.482 120.345 119.950 -0.146 0.000 2.646 74 F HA 0.209 4.736 4.527 -0.000 0.000 0.336 74 F C 0.673 176.345 175.800 -0.214 0.000 1.437 74 F CA -0.818 57.021 58.000 -0.269 0.000 1.142 74 F CB 0.257 38.966 39.000 -0.485 0.000 1.530 74 F HN 0.175 nan 8.300 nan 0.000 0.591 75 T N 1.001 115.515 114.554 -0.066 0.000 2.905 75 T HA 0.328 4.678 4.350 -0.000 0.000 0.299 75 T C 1.244 175.914 174.700 -0.050 0.000 1.024 75 T CA 1.752 63.816 62.100 -0.059 0.000 1.151 75 T CB 0.459 69.288 68.868 -0.065 0.000 0.987 75 T HN 0.999 nan 8.240 nan 0.000 0.535 76 G N 2.635 111.407 108.800 -0.046 0.000 2.199 76 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 76 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 76 G C 0.130 174.997 174.900 -0.054 0.000 0.982 76 G CA -0.155 44.914 45.100 -0.051 0.000 0.632 76 G HN 0.622 nan 8.290 nan 0.000 0.529 77 E N 0.522 120.692 120.200 -0.050 0.000 2.292 77 E HA 0.471 4.821 4.350 -0.000 0.000 0.258 77 E C 0.001 176.603 176.600 0.004 0.000 1.115 77 E CA -0.609 55.768 56.400 -0.037 0.000 0.929 77 E CB 0.450 30.091 29.700 -0.098 0.000 1.161 77 E HN 0.304 nan 8.360 nan 0.000 0.453 78 N N -0.051 118.669 118.700 0.034 0.000 2.361 78 N HA 0.194 4.934 4.740 -0.000 0.000 0.302 78 N C -0.758 174.803 175.510 0.085 0.000 1.074 78 N CA -0.363 52.712 53.050 0.042 0.000 0.850 78 N CB 1.872 40.373 38.487 0.024 0.000 1.228 78 N HN 0.215 nan 8.380 nan 0.000 0.491 79 S N -0.009 115.742 115.700 0.085 0.000 2.549 79 S HA 0.302 4.772 4.470 -0.000 0.000 0.297 79 S C 1.395 176.065 174.600 0.116 0.000 1.115 79 S CA -0.851 57.425 58.200 0.127 0.000 1.059 79 S CB 0.833 64.111 63.200 0.130 0.000 1.046 79 S HN 0.329 nan 8.310 nan 0.000 0.506 80 V N 1.449 121.469 119.914 0.176 0.000 2.626 80 V HA 0.024 4.144 4.120 -0.000 0.000 0.252 80 V C 1.612 177.729 176.094 0.037 0.000 1.067 80 V CA 1.783 64.132 62.300 0.082 0.000 1.081 80 V CB -0.920 30.912 31.823 0.014 0.000 0.686 80 V HN 0.750 nan 8.190 nan 0.000 0.468 81 D N 0.440 120.893 120.400 0.087 0.000 2.144 81 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 81 D C 2.414 178.732 176.300 0.031 0.000 0.978 81 D CA 1.716 55.746 54.000 0.049 0.000 0.833 81 D CB -0.179 40.674 40.800 0.088 0.000 0.961 81 D HN 0.647 nan 8.370 nan 0.000 0.470 82 Q N 0.100 119.925 119.800 0.042 0.000 2.062 82 Q HA -0.015 4.325 4.340 -0.000 0.000 0.196 82 Q C 2.565 178.574 176.000 0.015 0.000 0.967 82 Q CA 0.735 56.554 55.803 0.027 0.000 0.832 82 Q CB -0.132 28.625 28.738 0.032 0.000 0.899 82 Q HN 0.443 nan 8.270 nan 0.000 0.442 83 I N -0.488 120.092 120.570 0.016 0.000 2.264 83 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 83 I C 2.336 178.450 176.117 -0.005 0.000 1.111 83 I CA 1.697 63.001 61.300 0.008 0.000 1.382 83 I CB -0.223 37.784 38.000 0.011 0.000 1.060 83 I HN 0.060 nan 8.210 nan 0.000 0.418 84 K N 1.158 121.548 120.400 -0.017 0.000 2.057 84 K HA -0.271 4.049 4.320 -0.000 0.000 0.206 84 K C 1.912 178.498 176.600 -0.022 0.000 1.050 84 K CA 2.079 58.344 56.287 -0.035 0.000 0.935 84 K CB -0.257 32.209 32.500 -0.056 0.000 0.715 84 K HN 0.482 nan 8.250 nan 0.000 0.439 85 D N 0.012 120.406 120.400 -0.010 0.000 2.123 85 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 85 D C 1.615 177.915 176.300 -0.001 0.000 0.992 85 D CA 1.010 55.007 54.000 -0.004 0.000 0.833 85 D CB 0.058 40.860 40.800 0.004 0.000 0.954 85 D HN 0.063 nan 8.370 nan 0.000 0.455 86 V N -0.874 119.042 119.914 0.003 0.000 3.573 86 V HA 0.237 4.356 4.120 -0.000 0.000 0.270 86 V C 1.377 177.475 176.094 0.007 0.000 1.221 86 V CA 1.077 63.382 62.300 0.009 0.000 1.163 86 V CB -0.254 31.577 31.823 0.013 0.000 0.847 86 V HN 0.591 nan 8.190 nan 0.000 0.468 87 G N -0.178 108.621 108.800 -0.002 0.000 2.130 87 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 87 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 87 G C 0.214 175.113 174.900 -0.002 0.000 0.999 87 G CA 0.251 45.347 45.100 -0.006 0.000 0.686 87 G HN 1.166 nan 8.290 nan 0.000 0.515 88 A N -0.590 122.231 122.820 0.000 0.000 2.313 88 A HA 0.803 5.123 4.320 -0.000 0.000 0.261 88 A C 1.109 178.690 177.584 -0.004 0.000 1.090 88 A CA 0.648 52.698 52.037 0.021 0.000 0.807 88 A CB 0.564 19.582 19.000 0.029 0.000 1.055 88 A HN 0.331 nan 8.150 nan 0.000 0.492 89 K N -0.896 119.522 120.400 0.031 0.000 2.450 89 K HA 0.129 4.449 4.320 -0.000 0.000 0.206 89 K C -1.175 175.123 176.600 -0.503 0.000 1.148 89 K CA 0.169 56.336 56.287 -0.200 0.000 1.014 89 K CB 0.530 32.914 32.500 -0.193 0.000 0.966 89 K HN 0.740 nan 8.250 nan 0.000 0.566 90 W N -0.025 121.278 121.300 0.006 0.000 2.902 90 W HA 0.542 5.202 4.660 -0.000 0.000 0.346 90 W C -0.927 175.591 176.519 -0.003 0.000 1.139 90 W CA -0.848 56.507 57.345 0.015 0.000 1.139 90 W CB 1.277 30.779 29.460 0.070 0.000 1.439 90 W HN -0.428 nan 8.180 nan 0.000 0.558 91 V N 3.299 123.373 119.914 0.267 0.000 2.841 91 V HA 0.552 4.672 4.120 -0.000 0.000 0.310 91 V C -0.892 175.299 176.094 0.162 0.000 1.090 91 V CA -1.107 61.284 62.300 0.152 0.000 0.930 91 V CB 1.671 33.528 31.823 0.056 0.000 1.014 91 V HN 0.473 nan 8.190 nan 0.000 0.425 92 I N 7.132 127.771 120.570 0.115 0.000 2.325 92 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 92 I C -0.633 175.522 176.117 0.063 0.000 1.019 92 I CA -0.176 61.182 61.300 0.096 0.000 1.302 92 I CB 1.035 39.094 38.000 0.100 0.000 1.401 92 I HN 0.382 nan 8.210 nan 0.000 0.485 93 L N 5.397 126.643 121.223 0.039 0.000 2.386 93 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 93 L C 0.788 177.667 176.870 0.014 0.000 0.993 93 L CA -0.464 54.378 54.840 0.004 0.000 0.819 93 L CB 1.872 43.901 42.059 -0.049 0.000 1.294 93 L HN 0.862 nan 8.230 nan 0.000 0.414 94 G N 0.287 109.106 108.800 0.032 0.000 2.141 94 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 94 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 94 G C 0.293 175.233 174.900 0.066 0.000 0.982 94 G CA -0.162 44.963 45.100 0.041 0.000 0.662 94 G HN 0.771 nan 8.290 nan 0.000 0.527 95 H N 1.621 120.698 119.070 0.012 0.000 3.064 95 H HA 0.217 4.773 4.556 -0.000 0.000 0.329 95 H C 2.074 177.405 175.328 0.005 0.000 1.020 95 H CA 1.280 57.330 56.048 0.004 0.000 1.402 95 H CB 0.984 30.762 29.762 0.027 0.000 1.379 95 H HN 0.447 nan 8.280 nan 0.000 0.594 96 S N 3.134 118.700 115.700 -0.224 0.000 2.420 96 S HA -0.207 4.263 4.470 -0.000 0.000 0.237 96 S C 1.556 176.202 174.600 0.075 0.000 1.023 96 S CA 1.679 59.819 58.200 -0.100 0.000 0.991 96 S CB -0.118 62.933 63.200 -0.247 0.000 0.792 96 S HN 0.783 nan 8.310 nan 0.000 0.488 97 E N 0.642 121.095 120.200 0.423 0.000 2.150 97 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 97 E C 2.527 179.286 176.600 0.264 0.000 0.985 97 E CA 0.933 57.480 56.400 0.244 0.000 0.814 97 E CB 0.013 29.904 29.700 0.318 0.000 0.752 97 E HN 0.474 nan 8.360 nan 0.000 0.466 98 R N 0.354 121.053 120.500 0.332 0.000 2.093 98 R HA 0.059 4.399 4.340 -0.000 0.000 0.224 98 R C 2.119 178.562 176.300 0.238 0.000 1.101 98 R CA 0.613 56.949 56.100 0.394 0.000 0.979 98 R CB -0.277 30.203 30.300 0.299 0.000 0.877 98 R HN 0.149 nan 8.270 nan 0.000 0.441 99 R N 0.744 121.324 120.500 0.133 0.000 2.115 99 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 99 R C 2.384 178.661 176.300 -0.038 0.000 1.111 99 R CA 1.798 57.936 56.100 0.062 0.000 0.976 99 R CB -0.049 30.268 30.300 0.029 0.000 0.870 99 R HN 0.287 nan 8.270 nan 0.000 0.445 100 S N -0.723 114.893 115.700 -0.140 0.000 2.438 100 S HA -0.012 4.458 4.470 -0.000 0.000 0.220 100 S C 1.832 176.156 174.600 -0.462 0.000 1.045 100 S CA 0.067 58.088 58.200 -0.298 0.000 0.940 100 S CB -0.469 62.505 63.200 -0.378 0.000 0.863 100 S HN 0.174 nan 8.310 nan 0.000 0.539 101 Y N 1.019 121.039 120.300 -0.467 0.000 2.314 101 Y HA 0.287 4.837 4.550 -0.000 0.000 0.293 101 Y C 1.382 176.626 175.900 -1.092 0.000 1.129 101 Y CA 0.310 57.892 58.100 -0.863 0.000 1.201 101 Y CB -0.456 37.203 38.460 -1.336 0.000 0.999 101 Y HN 0.314 nan 8.280 nan 0.000 0.541 102 F N -1.240 118.632 119.950 -0.130 0.000 2.639 102 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 102 F C 0.290 176.113 175.800 0.038 0.000 1.097 102 F CA -0.611 57.380 58.000 -0.014 0.000 1.294 102 F CB -0.871 38.208 39.000 0.131 0.000 1.027 102 F HN 0.154 nan 8.300 nan 0.000 0.550 103 H N -0.674 118.506 119.070 0.185 0.000 2.776 103 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 103 H C -0.134 175.276 175.328 0.137 0.000 1.161 103 H CA 0.602 56.721 56.048 0.117 0.000 1.147 103 H CB -2.049 27.760 29.762 0.078 0.000 1.366 103 H HN 0.465 nan 8.280 nan 0.000 0.397 104 E N 2.282 122.641 120.200 0.265 0.000 2.180 104 E HA 0.137 4.487 4.350 -0.000 0.000 0.283 104 E C 0.650 177.398 176.600 0.247 0.000 1.061 104 E CA -0.231 56.381 56.400 0.354 0.000 0.861 104 E CB 0.830 30.790 29.700 0.433 0.000 1.056 104 E HN 0.373 nan 8.360 nan 0.000 0.407 105 D N 2.242 122.784 120.400 0.236 0.000 2.432 105 D HA 0.019 4.659 4.640 -0.000 0.000 0.258 105 D C 0.423 176.818 176.300 0.158 0.000 1.146 105 D CA -0.507 53.587 54.000 0.156 0.000 1.015 105 D CB 0.729 41.594 40.800 0.109 0.000 1.107 105 D HN 0.131 nan 8.370 nan 0.000 0.529 106 D N -0.351 120.113 120.400 0.107 0.000 2.123 106 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 106 D C 1.547 177.902 176.300 0.093 0.000 0.992 106 D CA 1.083 55.136 54.000 0.088 0.000 0.833 106 D CB 0.117 40.960 40.800 0.071 0.000 0.954 106 D HN 0.301 nan 8.370 nan 0.000 0.455 107 K N 0.541 121.005 120.400 0.106 0.000 1.965 107 K HA -0.118 4.202 4.320 -0.000 0.000 0.214 107 K C 2.091 178.774 176.600 0.138 0.000 1.046 107 K CA 0.389 56.736 56.287 0.102 0.000 0.944 107 K CB -1.045 31.509 32.500 0.092 0.000 0.726 107 K HN 0.059 nan 8.250 nan 0.000 0.441 108 F N 2.009 121.953 119.950 -0.010 0.000 2.082 108 F HA -0.275 4.252 4.527 0.000 0.000 0.298 108 F C 2.208 177.984 175.800 -0.040 0.000 1.091 108 F CA 1.587 59.568 58.000 -0.032 0.000 1.230 108 F CB -0.659 38.340 39.000 -0.000 0.000 0.983 108 F HN 0.035 nan 8.300 nan 0.000 0.485 109 I N -0.361 120.238 120.570 0.048 0.000 2.394 109 I HA -0.273 3.896 4.170 -0.000 0.000 0.251 109 I C 2.590 178.653 176.117 -0.091 0.000 1.136 109 I CA 1.131 62.385 61.300 -0.078 0.000 1.425 109 I CB -0.830 37.168 38.000 -0.003 0.000 1.079 109 I HN 0.213 nan 8.210 nan 0.000 0.425 110 A N 0.454 123.252 122.820 -0.037 0.000 1.873 110 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 110 A C 2.001 179.540 177.584 -0.075 0.000 1.186 110 A CA 1.921 53.930 52.037 -0.047 0.000 0.616 110 A CB -0.552 18.451 19.000 0.005 0.000 0.823 110 A HN 0.320 nan 8.150 nan 0.000 0.442 111 D N -0.040 120.322 120.400 -0.064 0.000 2.097 111 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 111 D C 1.929 178.151 176.300 -0.130 0.000 0.989 111 D CA 1.446 55.399 54.000 -0.078 0.000 0.827 111 D CB -0.311 40.454 40.800 -0.058 0.000 0.966 111 D HN 0.484 nan 8.370 nan 0.000 0.456 112 K N 0.110 120.371 120.400 -0.232 0.000 2.063 112 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 112 K C 2.218 178.738 176.600 -0.133 0.000 1.048 112 K CA 1.279 57.417 56.287 -0.249 0.000 0.928 112 K CB -0.252 32.011 32.500 -0.396 0.000 0.713 112 K HN 0.047 nan 8.250 nan 0.000 0.442 113 T N 1.434 115.897 114.554 -0.151 0.000 2.746 113 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 113 T C 1.820 176.415 174.700 -0.176 0.000 1.039 113 T CA 1.648 63.643 62.100 -0.174 0.000 1.142 113 T CB -0.087 68.645 68.868 -0.227 0.000 0.866 113 T HN 0.339 nan 8.240 nan 0.000 0.444 114 K N 0.174 120.492 120.400 -0.136 0.000 2.026 114 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 114 K C 2.119 178.665 176.600 -0.090 0.000 1.048 114 K CA 1.284 57.504 56.287 -0.112 0.000 0.929 114 K CB -0.413 32.050 32.500 -0.063 0.000 0.713 114 K HN 0.309 nan 8.250 nan 0.000 0.439 115 F N 1.661 121.517 119.950 -0.157 0.000 2.075 115 F HA -0.105 4.422 4.527 0.000 0.000 0.297 115 F C 2.161 177.878 175.800 -0.138 0.000 1.113 115 F CA 1.636 59.549 58.000 -0.144 0.000 1.218 115 F CB -0.742 38.154 39.000 -0.173 0.000 0.984 115 F HN 0.148 nan 8.300 nan 0.000 0.472 116 A N 0.975 123.636 122.820 -0.265 0.000 1.892 116 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 116 A C 2.346 179.709 177.584 -0.368 0.000 1.188 116 A CA 2.216 54.059 52.037 -0.323 0.000 0.631 116 A CB -1.363 17.545 19.000 -0.152 0.000 0.822 116 A HN 0.534 nan 8.150 nan 0.000 0.447 117 L N -0.894 120.152 121.223 -0.295 0.000 2.017 117 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 117 L C 2.857 179.562 176.870 -0.275 0.000 1.073 117 L CA 1.096 55.778 54.840 -0.263 0.000 0.745 117 L CB -0.982 40.939 42.059 -0.230 0.000 0.894 117 L HN 0.499 nan 8.230 nan 0.000 0.432 118 G N -0.845 107.774 108.800 -0.301 0.000 2.485 118 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 118 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 118 G C 1.461 176.167 174.900 -0.323 0.000 1.115 118 G CA 0.463 45.397 45.100 -0.277 0.000 0.751 118 G HN 0.328 nan 8.290 nan 0.000 0.567 119 Q N -0.404 119.121 119.800 -0.458 0.000 2.319 119 Q HA 0.201 4.541 4.340 -0.000 0.000 0.202 119 Q C 1.398 177.233 176.000 -0.275 0.000 0.896 119 Q CA 0.497 56.059 55.803 -0.402 0.000 0.942 119 Q CB 0.478 28.879 28.738 -0.562 0.000 1.083 119 Q HN 0.518 nan 8.270 nan 0.000 0.510 120 G N 1.384 110.024 108.800 -0.266 0.000 2.289 120 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.280 120 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.280 120 G C 0.062 174.805 174.900 -0.261 0.000 1.089 120 G CA 0.382 45.343 45.100 -0.230 0.000 0.939 120 G HN 0.288 nan 8.290 nan 0.000 0.499 121 V N -1.824 117.911 119.914 -0.298 0.000 2.769 121 V HA 1.003 5.123 4.120 -0.000 0.000 0.312 121 V C 0.852 176.678 176.094 -0.447 0.000 1.061 121 V CA -0.386 61.705 62.300 -0.349 0.000 0.931 121 V CB 1.864 33.540 31.823 -0.246 0.000 1.010 121 V HN 1.319 nan 8.190 nan 0.000 0.433 122 G N 1.603 109.922 108.800 -0.802 0.000 2.539 122 G HA2 0.550 4.510 3.960 -0.000 0.000 0.258 122 G HA3 0.550 4.510 3.960 -0.000 0.000 0.258 122 G C -0.699 174.107 174.900 -0.157 0.000 1.202 122 G CA -0.508 44.018 45.100 -0.958 0.000 0.851 122 G HN 1.031 nan 8.290 nan 0.000 0.556 123 V N 1.571 121.556 119.914 0.119 0.000 2.628 123 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 123 V C -0.079 176.184 176.094 0.282 0.000 1.045 123 V CA -0.576 61.835 62.300 0.184 0.000 0.905 123 V CB 1.872 33.678 31.823 -0.027 0.000 0.997 123 V HN 0.609 nan 8.190 nan 0.000 0.436 124 I N 5.228 125.912 120.570 0.190 0.000 2.388 124 I HA 0.306 4.476 4.170 -0.000 0.000 0.281 124 I C -0.659 175.463 176.117 0.007 0.000 1.046 124 I CA -0.406 60.910 61.300 0.027 0.000 1.187 124 I CB 1.256 39.259 38.000 0.006 0.000 1.351 124 I HN 0.390 nan 8.210 nan 0.000 0.472 125 L N 7.596 128.804 121.223 -0.025 0.000 2.260 125 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 125 L C -0.313 176.540 176.870 -0.027 0.000 1.057 125 L CA 0.135 54.958 54.840 -0.027 0.000 0.811 125 L CB 0.538 42.569 42.059 -0.047 0.000 1.184 125 L HN 0.554 nan 8.230 nan 0.000 0.429 126 C N 6.669 125.950 119.300 -0.033 0.000 2.388 126 C HA 0.688 5.148 4.460 -0.000 0.000 0.362 126 C C 0.301 175.256 174.990 -0.060 0.000 1.266 126 C CA -0.883 58.087 59.018 -0.081 0.000 2.028 126 C CB -0.349 27.306 27.740 -0.142 0.000 2.440 126 C HN 0.822 nan 8.230 nan 0.000 0.547 127 I N 0.639 121.172 120.570 -0.061 0.000 2.894 127 I HA 0.992 5.162 4.170 -0.000 0.000 0.302 127 I C -0.285 175.811 176.117 -0.034 0.000 1.188 127 I CA -0.367 60.929 61.300 -0.006 0.000 1.014 127 I CB 2.240 40.280 38.000 0.067 0.000 1.242 127 I HN 0.809 nan 8.210 nan 0.000 0.430 128 G N 3.151 111.950 108.800 -0.001 0.000 2.361 128 G HA2 0.390 4.350 3.960 -0.000 0.000 0.299 128 G HA3 0.390 4.350 3.960 -0.000 0.000 0.299 128 G C -1.934 172.976 174.900 0.017 0.000 1.544 128 G CA -0.576 44.505 45.100 -0.031 0.000 0.860 128 G HN 0.989 nan 8.290 nan 0.000 0.610 129 E N -0.324 119.924 120.200 0.079 0.000 2.232 129 E HA 0.738 5.088 4.350 -0.000 0.000 0.264 129 E C 0.425 177.096 176.600 0.119 0.000 0.973 129 E CA -0.287 56.184 56.400 0.119 0.000 0.849 129 E CB 1.173 30.995 29.700 0.202 0.000 1.198 129 E HN 0.845 nan 8.360 nan 0.000 0.407 130 T N -0.968 113.677 114.554 0.151 0.000 2.849 130 T HA 0.212 4.562 4.350 -0.000 0.000 0.276 130 T C 1.225 176.137 174.700 0.352 0.000 0.971 130 T CA -0.703 61.518 62.100 0.201 0.000 0.949 130 T CB 0.570 69.499 68.868 0.102 0.000 1.093 130 T HN 0.319 nan 8.240 nan 0.000 0.545 131 L N 0.826 122.242 121.223 0.323 0.000 2.042 131 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 131 L C 2.564 179.456 176.870 0.037 0.000 1.076 131 L CA 1.840 56.750 54.840 0.116 0.000 0.749 131 L CB -1.265 40.832 42.059 0.064 0.000 0.893 131 L HN 0.710 nan 8.230 nan 0.000 0.432 132 E N -0.007 120.228 120.200 0.058 0.000 2.017 132 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 132 E C 2.064 178.689 176.600 0.043 0.000 0.997 132 E CA 1.727 58.148 56.400 0.034 0.000 0.804 132 E CB -0.470 29.251 29.700 0.035 0.000 0.757 132 E HN 0.626 nan 8.360 nan 0.000 0.448 133 E N 0.944 121.187 120.200 0.071 0.000 2.118 133 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 133 E C 2.135 178.786 176.600 0.086 0.000 0.992 133 E CA 1.130 57.575 56.400 0.075 0.000 0.804 133 E CB -0.046 29.707 29.700 0.089 0.000 0.741 133 E HN 0.090 nan 8.360 nan 0.000 0.458 134 K N 1.531 122.003 120.400 0.120 0.000 1.984 134 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 134 K C 1.876 178.493 176.600 0.027 0.000 1.046 134 K CA 1.258 57.615 56.287 0.118 0.000 0.934 134 K CB -0.001 32.605 32.500 0.176 0.000 0.717 134 K HN -0.041 nan 8.250 nan 0.000 0.438 135 K N 0.099 120.487 120.400 -0.019 0.000 2.113 135 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 135 K C 1.902 178.494 176.600 -0.013 0.000 1.047 135 K CA 1.398 57.661 56.287 -0.040 0.000 0.928 135 K CB -0.126 32.342 32.500 -0.053 0.000 0.716 135 K HN 0.230 nan 8.250 nan 0.000 0.446 136 A N 0.453 123.276 122.820 0.005 0.000 2.238 136 A HA 0.194 4.514 4.320 -0.000 0.000 0.208 136 A C 1.244 178.837 177.584 0.014 0.000 1.177 136 A CA 0.696 52.738 52.037 0.009 0.000 0.804 136 A CB -0.241 18.766 19.000 0.013 0.000 0.823 136 A HN 0.401 nan 8.150 nan 0.000 0.482 137 G N -0.059 108.754 108.800 0.021 0.000 2.221 137 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.265 137 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.265 137 G C 0.640 175.555 174.900 0.023 0.000 1.041 137 G CA 0.606 45.720 45.100 0.023 0.000 0.807 137 G HN 0.448 nan 8.290 nan 0.000 0.502 138 K N -0.487 119.933 120.400 0.032 0.000 2.367 138 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 138 K C 2.293 178.911 176.600 0.030 0.000 1.027 138 K CA 0.767 57.069 56.287 0.025 0.000 1.075 138 K CB -0.016 32.502 32.500 0.029 0.000 0.845 138 K HN 0.348 nan 8.250 nan 0.000 0.529 139 T N 3.657 118.246 114.554 0.058 0.000 2.620 139 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 139 T C 1.831 176.534 174.700 0.005 0.000 1.044 139 T CA 1.883 64.028 62.100 0.075 0.000 1.161 139 T CB -0.318 68.629 68.868 0.132 0.000 0.862 139 T HN 0.249 nan 8.240 nan 0.000 0.438 140 L N 1.478 122.679 121.223 -0.036 0.000 2.017 140 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 140 L C 1.800 178.592 176.870 -0.130 0.000 1.073 140 L CA 2.162 56.939 54.840 -0.105 0.000 0.745 140 L CB -1.718 40.279 42.059 -0.103 0.000 0.894 140 L HN 0.061 nan 8.230 nan 0.000 0.432 141 D N 0.899 121.253 120.400 -0.076 0.000 2.177 141 D HA -0.207 4.432 4.640 -0.000 0.000 0.189 141 D C 2.426 178.685 176.300 -0.068 0.000 1.002 141 D CA 2.204 56.166 54.000 -0.065 0.000 0.845 141 D CB -0.482 40.304 40.800 -0.024 0.000 0.960 141 D HN 0.243 nan 8.370 nan 0.000 0.447 142 V N 0.627 120.523 119.914 -0.030 0.000 2.219 142 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 142 V C 2.717 178.795 176.094 -0.027 0.000 1.053 142 V CA 2.333 64.629 62.300 -0.006 0.000 1.009 142 V CB -0.868 30.975 31.823 0.032 0.000 0.636 142 V HN 0.273 nan 8.190 nan 0.000 0.445 143 V N -1.250 118.643 119.914 -0.035 0.000 2.469 143 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 143 V C 2.121 178.118 176.094 -0.161 0.000 1.064 143 V CA 2.382 64.650 62.300 -0.055 0.000 1.066 143 V CB -0.924 30.877 31.823 -0.037 0.000 0.667 143 V HN 0.683 nan 8.190 nan 0.000 0.461 144 E N 0.054 120.074 120.200 -0.300 0.000 2.106 144 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 144 E C 2.383 178.860 176.600 -0.204 0.000 0.984 144 E CA 1.029 57.083 56.400 -0.577 0.000 0.806 144 E CB -0.175 29.010 29.700 -0.857 0.000 0.750 144 E HN 0.601 nan 8.360 nan 0.000 0.458 145 R N 1.075 121.515 120.500 -0.099 0.000 2.127 145 R HA -0.232 4.108 4.340 -0.000 0.000 0.228 145 R C 2.427 178.750 176.300 0.039 0.000 1.125 145 R CA 2.048 58.146 56.100 -0.004 0.000 0.904 145 R CB -0.272 30.029 30.300 0.001 0.000 0.831 145 R HN 0.159 nan 8.270 nan 0.000 0.431 146 Q N 0.108 119.928 119.800 0.033 0.000 2.156 146 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 146 Q C 2.241 178.308 176.000 0.112 0.000 0.995 146 Q CA 1.974 57.814 55.803 0.062 0.000 0.877 146 Q CB -0.207 28.560 28.738 0.049 0.000 0.920 146 Q HN 0.406 nan 8.270 nan 0.000 0.416 147 L N 0.226 121.531 121.223 0.136 0.000 2.056 147 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 147 L C 2.058 179.132 176.870 0.340 0.000 1.078 147 L CA 0.666 55.677 54.840 0.284 0.000 0.749 147 L CB -0.370 41.881 42.059 0.320 0.000 0.901 147 L HN 0.302 nan 8.230 nan 0.000 0.433 148 N N 0.284 119.158 118.700 0.289 0.000 2.149 148 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 148 N C 1.854 177.480 175.510 0.193 0.000 1.019 148 N CA 1.502 54.712 53.050 0.268 0.000 0.857 148 N CB -0.221 38.405 38.487 0.232 0.000 0.997 148 N HN 0.314 nan 8.380 nan 0.000 0.426 149 A N 0.791 123.701 122.820 0.149 0.000 1.917 149 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 149 A C 2.530 180.179 177.584 0.107 0.000 1.182 149 A CA 1.706 53.808 52.037 0.108 0.000 0.633 149 A CB -0.786 18.266 19.000 0.086 0.000 0.819 149 A HN 0.135 nan 8.150 nan 0.000 0.448 150 V N -0.376 119.620 119.914 0.137 0.000 2.323 150 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 150 V C 2.503 178.712 176.094 0.192 0.000 1.041 150 V CA 1.697 64.053 62.300 0.094 0.000 1.025 150 V CB -0.824 31.012 31.823 0.021 0.000 0.656 150 V HN 0.560 nan 8.190 nan 0.000 0.451 151 L N 0.301 121.762 121.223 0.397 0.000 2.051 151 L HA -0.298 4.042 4.340 -0.000 0.000 0.214 151 L C 2.682 179.689 176.870 0.229 0.000 1.076 151 L CA 2.359 57.461 54.840 0.436 0.000 0.758 151 L CB -0.475 41.752 42.059 0.280 0.000 0.890 151 L HN 0.535 nan 8.230 nan 0.000 0.433 152 E N -0.397 119.897 120.200 0.157 0.000 2.110 152 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 152 E C 1.939 178.584 176.600 0.075 0.000 0.988 152 E CA 1.355 57.814 56.400 0.098 0.000 0.804 152 E CB 0.124 29.874 29.700 0.083 0.000 0.745 152 E HN 0.389 nan 8.360 nan 0.000 0.458 153 E N -0.026 120.212 120.200 0.063 0.000 2.166 153 E HA 0.081 4.431 4.350 -0.000 0.000 0.192 153 E C 0.120 176.731 176.600 0.019 0.000 0.967 153 E CA 0.291 56.708 56.400 0.027 0.000 0.840 153 E CB 0.785 30.484 29.700 -0.001 0.000 0.795 153 E HN 0.094 nan 8.360 nan 0.000 0.470 154 V N 1.259 121.191 119.914 0.029 0.000 2.630 154 V HA 0.287 4.407 4.120 -0.000 0.000 0.305 154 V C 0.948 177.178 176.094 0.227 0.000 1.046 154 V CA -0.315 61.986 62.300 0.001 0.000 0.934 154 V CB 2.257 33.910 31.823 -0.283 0.000 1.003 154 V HN -0.030 nan 8.190 nan 0.000 0.451 155 K N 0.474 120.999 120.400 0.208 0.000 2.556 155 K HA 0.169 4.489 4.320 -0.000 0.000 0.201 155 K C -0.160 176.641 176.600 0.334 0.000 1.423 155 K CA -0.116 56.329 56.287 0.264 0.000 1.010 155 K CB 0.609 33.178 32.500 0.116 0.000 1.409 155 K HN 0.718 nan 8.250 nan 0.000 0.538 156 D N -0.337 120.211 120.400 0.247 0.000 2.427 156 D HA 0.080 4.720 4.640 -0.000 0.000 0.226 156 D C -0.722 175.736 176.300 0.264 0.000 1.076 156 D CA -0.453 53.675 54.000 0.213 0.000 0.849 156 D CB 0.465 41.312 40.800 0.078 0.000 1.052 156 D HN 0.027 nan 8.370 nan 0.000 0.515 157 W N 3.031 124.317 121.300 -0.024 0.000 3.151 157 W HA 0.194 4.854 4.660 -0.000 0.000 0.424 157 W C 1.754 178.268 176.519 -0.008 0.000 1.012 157 W CA -0.443 56.892 57.345 -0.017 0.000 2.018 157 W CB -0.459 28.992 29.460 -0.015 0.000 1.087 157 W HN 0.285 nan 8.180 nan 0.000 0.740 158 T N 0.969 115.627 114.554 0.173 0.000 2.624 158 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 158 T C 1.343 176.103 174.700 0.100 0.000 1.041 158 T CA 2.120 64.283 62.100 0.104 0.000 1.159 158 T CB -0.153 68.748 68.868 0.055 0.000 0.863 158 T HN 0.190 nan 8.240 nan 0.000 0.434 159 N N 0.251 118.983 118.700 0.052 0.000 2.398 159 N HA 0.149 4.889 4.740 -0.000 0.000 0.188 159 N C -0.426 175.135 175.510 0.085 0.000 1.122 159 N CA -0.069 52.989 53.050 0.013 0.000 0.866 159 N CB 0.356 38.758 38.487 -0.140 0.000 0.970 159 N HN 0.187 nan 8.380 nan 0.000 0.462 160 V N 0.957 120.934 119.914 0.105 0.000 2.567 160 V HA 0.324 4.444 4.120 -0.000 0.000 0.289 160 V C 0.158 176.327 176.094 0.126 0.000 1.049 160 V CA -0.734 61.627 62.300 0.101 0.000 0.969 160 V CB 1.900 33.718 31.823 -0.009 0.000 0.995 160 V HN -0.207 nan 8.190 nan 0.000 0.471 161 V N 4.836 124.768 119.914 0.030 0.000 2.448 161 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 161 V C -0.194 175.820 176.094 -0.134 0.000 1.025 161 V CA -0.576 61.603 62.300 -0.201 0.000 0.859 161 V CB 2.058 33.448 31.823 -0.721 0.000 0.988 161 V HN 0.627 nan 8.190 nan 0.000 0.431 162 V N 4.014 123.879 119.914 -0.081 0.000 2.439 162 V HA 0.696 4.816 4.120 -0.000 0.000 0.282 162 V C 0.490 176.520 176.094 -0.106 0.000 1.039 162 V CA -0.380 61.899 62.300 -0.034 0.000 0.913 162 V CB 1.615 33.471 31.823 0.055 0.000 0.983 162 V HN 0.974 nan 8.190 nan 0.000 0.460 163 A N 5.027 127.792 122.820 -0.093 0.000 2.277 163 A HA 0.567 4.887 4.320 -0.000 0.000 0.318 163 A C -0.908 176.613 177.584 -0.105 0.000 1.339 163 A CA -0.460 51.507 52.037 -0.118 0.000 0.875 163 A CB 0.082 19.008 19.000 -0.123 0.000 1.158 163 A HN 0.823 nan 8.150 nan 0.000 0.514 164 Y N 2.328 122.503 120.300 -0.207 0.000 2.404 164 Y HA 0.450 5.000 4.550 -0.000 0.000 0.344 164 Y C -0.168 175.593 175.900 -0.232 0.000 0.995 164 Y CA -0.385 57.606 58.100 -0.182 0.000 1.201 164 Y CB 0.652 38.999 38.460 -0.188 0.000 1.151 164 Y HN 0.656 nan 8.280 nan 0.000 0.517 165 E N 8.847 128.461 120.200 -0.978 0.000 2.460 165 E HA 0.231 4.581 4.350 -0.000 0.000 0.249 165 E C -2.806 173.213 176.600 -0.969 0.000 0.962 165 E CA -2.297 53.506 56.400 -0.994 0.000 0.787 165 E CB 1.214 30.524 29.700 -0.649 0.000 1.341 165 E HN 0.481 nan 8.360 nan 0.000 0.407 166 P HA -0.081 nan 4.420 nan 0.000 0.261 166 P C 1.076 177.871 177.300 -0.842 0.000 1.183 166 P CA 0.090 62.623 63.100 -0.945 0.000 0.761 166 P CB 0.869 31.831 31.700 -1.231 0.000 0.785 167 V N 4.367 123.980 119.914 -0.500 0.000 2.407 167 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 167 V C 2.050 178.018 176.094 -0.210 0.000 1.055 167 V CA 1.760 63.885 62.300 -0.291 0.000 1.049 167 V CB -1.314 30.426 31.823 -0.137 0.000 0.662 167 V HN 0.727 nan 8.190 nan 0.000 0.455 168 W N 0.409 121.687 121.300 -0.037 0.000 2.721 168 W HA 0.123 4.783 4.660 -0.000 0.000 0.245 168 W C 1.694 178.219 176.519 0.010 0.000 1.276 168 W CA 0.763 58.104 57.345 -0.006 0.000 1.342 168 W CB -0.648 28.822 29.460 0.016 0.000 1.135 168 W HN 0.313 nan 8.180 nan 0.000 0.654 169 A N 0.859 123.438 122.820 -0.402 0.000 2.197 169 A HA 0.241 4.561 4.320 -0.000 0.000 0.210 169 A C 0.915 178.406 177.584 -0.155 0.000 1.180 169 A CA -0.279 51.594 52.037 -0.273 0.000 0.846 169 A CB -0.429 18.226 19.000 -0.575 0.000 0.884 169 A HN 0.168 nan 8.150 nan 0.000 0.487 170 I N 1.168 121.624 120.570 -0.190 0.000 2.483 170 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 170 I C 1.553 177.657 176.117 -0.022 0.000 1.112 170 I CA 0.974 62.204 61.300 -0.117 0.000 1.350 170 I CB 0.036 37.958 38.000 -0.130 0.000 1.419 170 I HN 0.455 nan 8.210 nan 0.000 0.523 171 G N 4.271 113.072 108.800 0.001 0.000 2.196 171 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.268 171 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.268 171 G C 0.957 175.882 174.900 0.043 0.000 0.975 171 G CA 0.955 46.072 45.100 0.028 0.000 0.648 171 G HN 0.669 nan 8.290 nan 0.000 0.538 172 T N -2.945 111.643 114.554 0.057 0.000 3.035 172 T HA 0.413 4.763 4.350 -0.000 0.000 0.259 172 T C 2.496 177.251 174.700 0.092 0.000 1.078 172 T CA 1.734 63.884 62.100 0.084 0.000 1.132 172 T CB 0.224 69.166 68.868 0.124 0.000 0.900 172 T HN 2.168 nan 8.240 nan 0.000 0.480 173 G N 1.074 109.932 108.800 0.096 0.000 2.175 173 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.244 173 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.244 173 G C -0.171 174.817 174.900 0.147 0.000 0.982 173 G CA -0.070 45.091 45.100 0.102 0.000 0.641 173 G HN 0.497 nan 8.290 nan 0.000 0.527 174 L N 1.786 123.130 121.223 0.202 0.000 2.352 174 L HA 0.770 5.110 4.340 -0.000 0.000 0.272 174 L C 0.998 178.116 176.870 0.413 0.000 1.109 174 L CA -0.600 54.427 54.840 0.310 0.000 0.952 174 L CB -0.158 42.121 42.059 0.366 0.000 1.314 174 L HN 0.477 nan 8.230 nan 0.000 0.427 175 A N 2.000 125.024 122.820 0.340 0.000 2.322 175 A HA 0.784 5.104 4.320 -0.000 0.000 0.269 175 A C 0.693 178.554 177.584 0.462 0.000 1.094 175 A CA -0.087 52.178 52.037 0.380 0.000 0.807 175 A CB 0.535 19.744 19.000 0.349 0.000 1.047 175 A HN 0.718 nan 8.150 nan 0.000 0.487 176 A N 0.985 124.085 122.820 0.466 0.000 2.386 176 A HA 0.536 4.856 4.320 -0.000 0.000 0.246 176 A C 0.976 178.697 177.584 0.229 0.000 1.089 176 A CA 0.489 52.816 52.037 0.483 0.000 0.790 176 A CB -0.360 18.907 19.000 0.445 0.000 1.042 176 A HN 1.688 nan 8.150 nan 0.000 0.497 177 T N -1.457 113.185 114.554 0.147 0.000 2.913 177 T HA 0.447 4.797 4.350 -0.000 0.000 0.287 177 T C -1.841 172.754 174.700 -0.174 0.000 1.008 177 T CA -1.414 60.654 62.100 -0.053 0.000 1.067 177 T CB 1.014 69.862 68.868 -0.033 0.000 0.996 177 T HN 0.360 nan 8.240 nan 0.000 0.513 178 P HA -0.091 nan 4.420 nan 0.000 0.219 178 P C 0.952 178.128 177.300 -0.208 0.000 1.146 178 P CA 1.110 63.845 63.100 -0.608 0.000 0.808 178 P CB 0.089 31.245 31.700 -0.907 0.000 0.779 179 E N 0.089 120.198 120.200 -0.152 0.000 2.006 179 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 179 E C 1.853 178.438 176.600 -0.025 0.000 0.993 179 E CA 1.214 57.570 56.400 -0.073 0.000 0.808 179 E CB -0.875 28.793 29.700 -0.054 0.000 0.764 179 E HN 0.205 nan 8.360 nan 0.000 0.449 180 D N 0.941 121.349 120.400 0.014 0.000 2.106 180 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 180 D C 2.010 178.363 176.300 0.087 0.000 0.997 180 D CA 1.709 55.757 54.000 0.080 0.000 0.834 180 D CB -0.492 40.408 40.800 0.167 0.000 0.956 180 D HN 0.226 nan 8.370 nan 0.000 0.448 181 A N 0.892 123.761 122.820 0.082 0.000 1.865 181 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 181 A C 2.206 179.673 177.584 -0.195 0.000 1.191 181 A CA 2.378 54.430 52.037 0.024 0.000 0.623 181 A CB -0.863 18.143 19.000 0.010 0.000 0.826 181 A HN 0.200 nan 8.150 nan 0.000 0.444 182 Q N 0.213 119.937 119.800 -0.127 0.000 2.096 182 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 182 Q C 1.367 177.349 176.000 -0.030 0.000 0.982 182 Q CA 2.413 58.154 55.803 -0.103 0.000 0.850 182 Q CB -0.523 28.184 28.738 -0.052 0.000 0.901 182 Q HN 0.633 nan 8.270 nan 0.000 0.422 183 D N -0.264 120.131 120.400 -0.010 0.000 2.088 183 D HA -0.150 4.490 4.640 -0.000 0.000 0.191 183 D C 1.878 178.192 176.300 0.024 0.000 0.992 183 D CA 1.789 55.796 54.000 0.011 0.000 0.831 183 D CB -0.335 40.474 40.800 0.015 0.000 0.973 183 D HN 0.367 nan 8.370 nan 0.000 0.447 184 I N 0.382 120.966 120.570 0.024 0.000 2.194 184 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 184 I C 2.247 178.390 176.117 0.042 0.000 1.093 184 I CA 1.321 62.604 61.300 -0.028 0.000 1.355 184 I CB -0.392 37.511 38.000 -0.161 0.000 1.046 184 I HN 0.227 nan 8.210 nan 0.000 0.413 185 H N 0.247 119.258 119.070 -0.099 0.000 2.387 185 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 185 H C 2.371 177.682 175.328 -0.028 0.000 1.090 185 H CA 0.975 56.992 56.048 -0.051 0.000 1.332 185 H CB 0.036 29.808 29.762 0.016 0.000 1.386 185 H HN 0.423 nan 8.280 nan 0.000 0.516 186 A N 0.676 123.569 122.820 0.121 0.000 1.898 186 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 186 A C 2.573 180.182 177.584 0.040 0.000 1.181 186 A CA 1.382 53.457 52.037 0.064 0.000 0.620 186 A CB -0.441 18.587 19.000 0.045 0.000 0.819 186 A HN 0.236 nan 8.150 nan 0.000 0.442 187 S N 0.017 115.733 115.700 0.026 0.000 2.351 187 S HA -0.152 4.318 4.470 -0.000 0.000 0.220 187 S C 1.838 176.463 174.600 0.042 0.000 1.035 187 S CA 1.561 59.773 58.200 0.019 0.000 1.031 187 S CB -0.532 62.658 63.200 -0.017 0.000 0.928 187 S HN 0.528 nan 8.310 nan 0.000 0.433 188 I N 1.117 121.687 120.570 0.001 0.000 2.194 188 I HA -0.269 3.900 4.170 -0.000 0.000 0.246 188 I C 2.762 178.933 176.117 0.090 0.000 1.093 188 I CA 1.392 62.704 61.300 0.021 0.000 1.355 188 I CB -0.303 37.653 38.000 -0.073 0.000 1.046 188 I HN 0.240 nan 8.210 nan 0.000 0.413 189 R N 1.146 121.669 120.500 0.038 0.000 2.081 189 R HA -0.182 4.157 4.340 -0.000 0.000 0.235 189 R C 2.315 178.620 176.300 0.007 0.000 1.131 189 R CA 1.405 57.513 56.100 0.013 0.000 0.960 189 R CB -0.024 30.284 30.300 0.013 0.000 0.856 189 R HN 0.261 nan 8.270 nan 0.000 0.436 190 K N -0.122 120.299 120.400 0.036 0.000 1.987 190 K HA -0.229 4.091 4.320 -0.000 0.000 0.216 190 K C 1.950 178.563 176.600 0.021 0.000 1.051 190 K CA 2.048 58.351 56.287 0.027 0.000 0.942 190 K CB -0.532 31.998 32.500 0.050 0.000 0.722 190 K HN 0.146 nan 8.250 nan 0.000 0.444 191 F N 2.186 122.093 119.950 -0.072 0.000 2.087 191 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 191 F C 1.856 177.584 175.800 -0.120 0.000 1.100 191 F CA 1.582 59.533 58.000 -0.081 0.000 1.226 191 F CB -0.321 38.637 39.000 -0.071 0.000 0.983 191 F HN -0.030 nan 8.300 nan 0.000 0.479 192 L N -0.185 120.873 121.223 -0.274 0.000 2.093 192 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 192 L C 2.831 179.472 176.870 -0.382 0.000 1.085 192 L CA 0.950 55.520 54.840 -0.449 0.000 0.755 192 L CB -1.330 40.542 42.059 -0.311 0.000 0.904 192 L HN 0.291 nan 8.230 nan 0.000 0.435 193 A N 0.609 123.286 122.820 -0.237 0.000 1.978 193 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 193 A C 2.541 180.006 177.584 -0.198 0.000 1.170 193 A CA 2.096 54.023 52.037 -0.182 0.000 0.636 193 A CB -0.579 18.355 19.000 -0.109 0.000 0.810 193 A HN 0.545 nan 8.150 nan 0.000 0.448 194 S N -0.007 115.552 115.700 -0.236 0.000 2.387 194 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 194 S C 1.796 176.247 174.600 -0.248 0.000 1.026 194 S CA 1.192 59.265 58.200 -0.211 0.000 0.972 194 S CB -0.184 62.899 63.200 -0.194 0.000 0.814 194 S HN 0.590 nan 8.310 nan 0.000 0.477 195 K N 1.425 121.602 120.400 -0.373 0.000 2.128 195 K HA 0.285 4.605 4.320 -0.000 0.000 0.202 195 K C 1.891 178.322 176.600 -0.281 0.000 1.050 195 K CA 0.585 56.666 56.287 -0.344 0.000 0.966 195 K CB -0.466 31.735 32.500 -0.498 0.000 0.759 195 K HN 0.395 nan 8.250 nan 0.000 0.454 196 L N 0.621 121.644 121.223 -0.333 0.000 2.607 196 L HA 0.176 4.516 4.340 -0.000 0.000 0.228 196 L C 0.641 177.401 176.870 -0.182 0.000 1.123 196 L CA -0.028 54.642 54.840 -0.283 0.000 0.890 196 L CB -0.179 41.619 42.059 -0.435 0.000 1.103 196 L HN 0.317 nan 8.230 nan 0.000 0.468 197 G N 0.505 109.207 108.800 -0.164 0.000 2.795 197 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.664 197 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.664 197 G C -0.135 174.702 174.900 -0.105 0.000 1.381 197 G CA -0.214 44.819 45.100 -0.112 0.000 0.853 197 G HN 0.115 nan 8.290 nan 0.000 0.545 198 D N 0.207 120.562 120.400 -0.074 0.000 2.088 198 D HA -0.105 4.535 4.640 -0.000 0.000 0.191 198 D C 2.386 178.657 176.300 -0.048 0.000 0.992 198 D CA 1.807 55.772 54.000 -0.057 0.000 0.831 198 D CB -0.241 40.535 40.800 -0.040 0.000 0.973 198 D HN 0.728 nan 8.370 nan 0.000 0.447 199 K N 1.049 121.427 120.400 -0.037 0.000 2.020 199 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 199 K C 2.070 178.654 176.600 -0.026 0.000 1.050 199 K CA 1.913 58.186 56.287 -0.023 0.000 0.929 199 K CB -0.298 32.193 32.500 -0.014 0.000 0.714 199 K HN 0.048 nan 8.250 nan 0.000 0.443 200 A N 1.396 124.192 122.820 -0.041 0.000 1.859 200 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 200 A C 2.529 180.074 177.584 -0.065 0.000 1.198 200 A CA 2.544 54.552 52.037 -0.049 0.000 0.629 200 A CB -1.308 17.639 19.000 -0.087 0.000 0.830 200 A HN 0.615 nan 8.150 nan 0.000 0.446 201 A N -0.284 122.475 122.820 -0.101 0.000 2.024 201 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 201 A C 2.452 180.008 177.584 -0.046 0.000 1.164 201 A CA 2.418 54.395 52.037 -0.100 0.000 0.643 201 A CB -0.823 18.106 19.000 -0.119 0.000 0.806 201 A HN 1.130 nan 8.150 nan 0.000 0.451 202 S N -0.536 115.145 115.700 -0.030 0.000 2.496 202 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 202 S C 1.244 175.850 174.600 0.009 0.000 0.996 202 S CA 0.955 59.150 58.200 -0.008 0.000 0.927 202 S CB -0.222 62.974 63.200 -0.006 0.000 0.774 202 S HN 0.682 nan 8.310 nan 0.000 0.524 203 E N 0.380 120.587 120.200 0.011 0.000 2.489 203 E HA 0.311 4.661 4.350 -0.000 0.000 0.204 203 E C 0.053 176.678 176.600 0.041 0.000 1.006 203 E CA -0.310 56.109 56.400 0.031 0.000 0.936 203 E CB 0.282 30.004 29.700 0.036 0.000 1.002 203 E HN 0.392 nan 8.360 nan 0.000 0.488 204 L N 2.661 123.901 121.223 0.028 0.000 2.361 204 L HA 0.203 4.543 4.340 -0.000 0.000 0.278 204 L C -0.260 176.620 176.870 0.015 0.000 1.113 204 L CA -0.244 54.619 54.840 0.037 0.000 0.849 204 L CB 0.358 42.430 42.059 0.021 0.000 1.155 204 L HN -0.083 nan 8.230 nan 0.000 0.452 205 R N 4.755 125.249 120.500 -0.009 0.000 2.438 205 R HA 0.421 4.761 4.340 -0.000 0.000 0.287 205 R C -0.559 175.691 176.300 -0.084 0.000 1.077 205 R CA 0.210 56.280 56.100 -0.049 0.000 1.034 205 R CB 0.577 30.810 30.300 -0.113 0.000 0.993 205 R HN 0.517 nan 8.270 nan 0.000 0.459 206 I N 4.691 125.226 120.570 -0.059 0.000 2.382 206 I HA 0.205 4.375 4.170 -0.000 0.000 0.285 206 I C -0.806 175.262 176.117 -0.082 0.000 1.007 206 I CA -0.897 60.338 61.300 -0.108 0.000 1.142 206 I CB 1.122 39.036 38.000 -0.145 0.000 1.289 206 I HN 0.177 nan 8.210 nan 0.000 0.453 207 L N 6.488 127.643 121.223 -0.113 0.000 2.400 207 L HA 0.421 4.761 4.340 -0.000 0.000 0.264 207 L C -0.557 176.386 176.870 0.121 0.000 1.061 207 L CA -0.572 54.234 54.840 -0.057 0.000 0.799 207 L CB 0.674 42.664 42.059 -0.115 0.000 1.240 207 L HN 0.368 nan 8.230 nan 0.000 0.461 208 Y N -0.394 119.899 120.300 -0.011 0.000 2.429 208 Y HA 0.738 5.288 4.550 -0.000 0.000 0.342 208 Y C -0.067 175.866 175.900 0.055 0.000 1.004 208 Y CA -0.632 57.524 58.100 0.093 0.000 1.075 208 Y CB 1.938 40.421 38.460 0.038 0.000 1.214 208 Y HN 0.546 nan 8.280 nan 0.000 0.455 209 G N 1.298 109.450 108.800 -1.080 0.000 2.706 209 G HA2 0.536 4.496 3.960 -0.000 0.000 0.297 209 G HA3 0.536 4.496 3.960 -0.000 0.000 0.297 209 G C -0.714 173.544 174.900 -1.070 0.000 1.403 209 G CA -0.659 44.019 45.100 -0.704 0.000 0.954 209 G HN 1.477 nan 8.290 nan 0.000 0.500 210 G N -0.119 108.373 108.800 -0.513 0.000 2.403 210 G HA2 0.379 4.339 3.960 -0.000 0.000 0.393 210 G HA3 0.379 4.339 3.960 -0.000 0.000 0.393 210 G C 0.395 175.276 174.900 -0.032 0.000 1.106 210 G CA 0.207 45.090 45.100 -0.362 0.000 1.305 210 G HN 1.966 nan 8.290 nan 0.000 0.628 211 S N -2.459 113.245 115.700 0.006 0.000 3.698 211 S HA -0.088 4.382 4.470 -0.000 0.000 0.338 211 S C 1.116 175.787 174.600 0.119 0.000 1.089 211 S CA 1.335 59.580 58.200 0.075 0.000 0.991 211 S CB -1.482 61.783 63.200 0.108 0.000 0.909 211 S HN 2.420 nan 8.310 nan 0.000 0.485 212 A N 1.508 124.383 122.820 0.091 0.000 2.409 212 A HA 0.605 4.925 4.320 -0.000 0.000 0.267 212 A C 0.428 177.955 177.584 -0.094 0.000 1.127 212 A CA 0.185 52.210 52.037 -0.020 0.000 0.795 212 A CB 0.203 19.131 19.000 -0.119 0.000 1.061 212 A HN 0.755 nan 8.150 nan 0.000 0.502 213 N N 0.924 119.565 118.700 -0.098 0.000 3.102 213 N HA 0.543 5.283 4.740 -0.000 0.000 0.299 213 N C 0.924 176.390 175.510 -0.074 0.000 1.482 213 N CA -0.124 52.893 53.050 -0.055 0.000 0.785 213 N CB 0.382 38.870 38.487 0.002 0.000 1.680 213 N HN 0.256 nan 8.380 nan 0.000 0.594 214 G N -0.585 108.197 108.800 -0.029 0.000 2.432 214 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 214 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 214 G C 0.974 175.868 174.900 -0.010 0.000 1.135 214 G CA 1.019 46.105 45.100 -0.023 0.000 0.767 214 G HN 0.505 nan 8.290 nan 0.000 0.550 215 S N 1.493 117.196 115.700 0.005 0.000 2.335 215 S HA -0.121 4.349 4.470 -0.000 0.000 0.217 215 S C 2.209 176.832 174.600 0.038 0.000 1.032 215 S CA 1.513 59.725 58.200 0.020 0.000 0.985 215 S CB -0.241 62.974 63.200 0.026 0.000 0.896 215 S HN 0.724 nan 8.310 nan 0.000 0.445 216 N N 1.799 120.537 118.700 0.063 0.000 2.412 216 N HA 0.249 4.988 4.740 -0.000 0.000 0.184 216 N C 1.227 176.869 175.510 0.221 0.000 1.101 216 N CA 0.832 53.967 53.050 0.141 0.000 0.881 216 N CB -0.456 38.155 38.487 0.206 0.000 0.969 216 N HN 0.267 nan 8.380 nan 0.000 0.459 217 A N 0.691 123.531 122.820 0.033 0.000 1.948 217 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 217 A C 2.216 179.956 177.584 0.261 0.000 1.177 217 A CA 1.743 53.731 52.037 -0.081 0.000 0.636 217 A CB -1.088 17.727 19.000 -0.308 0.000 0.815 217 A HN 0.217 nan 8.150 nan 0.000 0.449 218 V N 0.763 120.772 119.914 0.158 0.000 2.626 218 V HA -0.170 3.950 4.120 -0.000 0.000 0.252 218 V C 2.702 178.885 176.094 0.148 0.000 1.067 218 V CA 2.747 65.130 62.300 0.138 0.000 1.081 218 V CB -0.843 31.016 31.823 0.060 0.000 0.686 218 V HN 0.851 nan 8.190 nan 0.000 0.468 219 T N -3.148 111.483 114.554 0.129 0.000 3.155 219 T HA -0.069 4.281 4.350 -0.000 0.000 0.264 219 T C 1.079 175.706 174.700 -0.122 0.000 1.160 219 T CA 1.179 63.252 62.100 -0.044 0.000 1.075 219 T CB -0.551 68.217 68.868 -0.167 0.000 0.921 219 T HN 0.499 nan 8.240 nan 0.000 0.533 220 F N 1.004 121.016 119.950 0.102 0.000 2.682 220 F HA 0.364 4.891 4.527 -0.000 0.000 0.308 220 F C 1.995 177.846 175.800 0.085 0.000 1.093 220 F CA -0.873 57.194 58.000 0.112 0.000 1.244 220 F CB 0.265 39.421 39.000 0.261 0.000 1.052 220 F HN 0.183 nan 8.300 nan 0.000 0.573 221 K N 0.130 120.661 120.400 0.218 0.000 2.113 221 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 221 K C 0.412 177.035 176.600 0.039 0.000 1.047 221 K CA 2.212 58.553 56.287 0.091 0.000 0.928 221 K CB -0.286 32.233 32.500 0.031 0.000 0.716 221 K HN 0.127 nan 8.250 nan 0.000 0.446 222 D N 0.758 121.177 120.400 0.032 0.000 2.427 222 D HA 0.070 4.709 4.640 -0.000 0.000 0.224 222 D C -0.563 175.746 176.300 0.014 0.000 1.157 222 D CA 0.103 54.109 54.000 0.009 0.000 0.828 222 D CB 0.508 41.304 40.800 -0.007 0.000 0.974 222 D HN 0.126 nan 8.370 nan 0.000 0.498 223 K N 1.013 121.437 120.400 0.039 0.000 2.266 223 K HA 0.380 4.700 4.320 -0.000 0.000 0.274 223 K C 0.886 177.511 176.600 0.042 0.000 1.090 223 K CA -0.365 55.942 56.287 0.033 0.000 0.925 223 K CB 1.537 34.065 32.500 0.046 0.000 1.225 223 K HN -0.129 nan 8.250 nan 0.000 0.458 224 A N 2.945 125.783 122.820 0.031 0.000 1.927 224 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 224 A C 1.192 178.809 177.584 0.056 0.000 1.185 224 A CA 1.690 53.749 52.037 0.037 0.000 0.639 224 A CB -0.079 18.937 19.000 0.026 0.000 0.820 224 A HN 0.656 nan 8.150 nan 0.000 0.451 225 D N -0.816 119.622 120.400 0.065 0.000 2.328 225 D HA 0.174 4.814 4.640 -0.000 0.000 0.221 225 D C -0.427 175.990 176.300 0.195 0.000 1.072 225 D CA 0.240 54.306 54.000 0.111 0.000 0.850 225 D CB 0.435 41.306 40.800 0.118 0.000 0.922 225 D HN 0.167 nan 8.370 nan 0.000 0.516 226 V N 2.212 122.202 119.914 0.127 0.000 2.311 226 V HA 0.092 4.212 4.120 -0.000 0.000 0.275 226 V C 0.618 176.764 176.094 0.086 0.000 1.022 226 V CA -0.421 61.956 62.300 0.128 0.000 0.830 226 V CB 1.741 33.539 31.823 -0.041 0.000 1.012 226 V HN -0.063 nan 8.190 nan 0.000 0.452 227 D N 3.698 124.149 120.400 0.086 0.000 2.349 227 D HA 0.351 4.991 4.640 -0.000 0.000 0.214 227 D C 0.928 177.271 176.300 0.071 0.000 1.063 227 D CA 0.998 55.062 54.000 0.107 0.000 0.847 227 D CB 1.489 42.331 40.800 0.070 0.000 0.933 227 D HN 0.765 nan 8.370 nan 0.000 0.513 228 G N -0.193 108.495 108.800 -0.188 0.000 2.352 228 G HA2 0.267 4.227 3.960 -0.000 0.000 0.283 228 G HA3 0.267 4.227 3.960 -0.000 0.000 0.283 228 G C -1.769 172.648 174.900 -0.805 0.000 1.308 228 G CA -1.034 43.716 45.100 -0.583 0.000 0.892 228 G HN 0.015 nan 8.290 nan 0.000 0.504 229 F N -1.099 118.777 119.950 -0.123 0.000 2.620 229 F HA 0.803 5.330 4.527 -0.000 0.000 0.320 229 F C -0.290 175.516 175.800 0.009 0.000 1.069 229 F CA -0.993 56.988 58.000 -0.032 0.000 0.953 229 F CB 2.261 41.242 39.000 -0.032 0.000 1.322 229 F HN 0.433 nan 8.300 nan 0.000 0.479 230 L N 2.734 124.075 121.223 0.197 0.000 2.353 230 L HA 0.640 4.980 4.340 -0.000 0.000 0.270 230 L C -1.206 175.739 176.870 0.125 0.000 1.003 230 L CA -0.596 54.325 54.840 0.135 0.000 0.862 230 L CB 0.940 43.023 42.059 0.041 0.000 1.221 230 L HN 0.353 nan 8.230 nan 0.000 0.430 231 V N 5.241 125.262 119.914 0.179 0.000 2.407 231 V HA 0.645 4.765 4.120 -0.000 0.000 0.278 231 V C 0.959 177.093 176.094 0.067 0.000 1.037 231 V CA 0.116 62.497 62.300 0.135 0.000 0.900 231 V CB 0.662 32.648 31.823 0.273 0.000 0.983 231 V HN 0.814 nan 8.190 nan 0.000 0.459 232 G N 3.325 112.143 108.800 0.030 0.000 2.672 232 G HA2 0.267 4.227 3.960 -0.000 0.000 0.200 232 G HA3 0.267 4.227 3.960 -0.000 0.000 0.200 232 G C 1.420 176.289 174.900 -0.052 0.000 1.819 232 G CA 0.551 45.655 45.100 0.006 0.000 0.902 232 G HN 0.904 nan 8.290 nan 0.000 0.512 233 G N 1.115 109.894 108.800 -0.036 0.000 2.624 233 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.221 233 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.221 233 G C 2.039 176.881 174.900 -0.097 0.000 1.169 233 G CA 2.301 47.366 45.100 -0.059 0.000 0.771 233 G HN 0.924 nan 8.290 nan 0.000 0.598 234 A N 0.856 123.640 122.820 -0.059 0.000 2.019 234 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 234 A C 2.665 180.192 177.584 -0.095 0.000 1.164 234 A CA 2.379 54.397 52.037 -0.033 0.000 0.644 234 A CB -0.626 18.395 19.000 0.036 0.000 0.805 234 A HN 0.930 nan 8.150 nan 0.000 0.449 235 S N -0.921 114.612 115.700 -0.279 0.000 2.469 235 S HA -0.042 4.428 4.470 -0.000 0.000 0.238 235 S C 1.372 175.483 174.600 -0.815 0.000 0.998 235 S CA 1.209 58.891 58.200 -0.862 0.000 0.957 235 S CB -0.280 62.429 63.200 -0.819 0.000 0.764 235 S HN 0.228 nan 8.310 nan 0.000 0.514 236 L N 0.758 121.653 121.223 -0.546 0.000 2.509 236 L HA 0.410 4.750 4.340 -0.000 0.000 0.222 236 L C 0.794 177.497 176.870 -0.279 0.000 1.123 236 L CA 0.836 55.374 54.840 -0.504 0.000 0.856 236 L CB -0.482 41.347 42.059 -0.382 0.000 0.985 236 L HN 0.275 nan 8.230 nan 0.000 0.456 237 K N -0.663 119.626 120.400 -0.185 0.000 2.185 237 K HA 0.324 4.644 4.320 -0.000 0.000 0.240 237 K C -1.645 174.958 176.600 0.006 0.000 0.983 237 K CA -1.842 54.400 56.287 -0.074 0.000 0.873 237 K CB 0.898 33.373 32.500 -0.042 0.000 1.118 237 K HN -0.342 nan 8.250 nan 0.000 0.441 238 P HA -0.268 nan 4.420 nan 0.000 0.216 238 P C 0.891 178.234 177.300 0.072 0.000 1.153 238 P CA 1.432 64.559 63.100 0.044 0.000 0.858 238 P CB 0.046 31.758 31.700 0.019 0.000 0.789 239 E N -1.147 119.088 120.200 0.057 0.000 2.396 239 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 239 E C 1.686 178.337 176.600 0.085 0.000 1.023 239 E CA 0.454 56.883 56.400 0.050 0.000 0.857 239 E CB -1.081 28.636 29.700 0.029 0.000 0.775 239 E HN 0.165 nan 8.360 nan 0.000 0.525 240 F N 2.612 122.536 119.950 -0.044 0.000 2.095 240 F HA -0.201 4.327 4.527 0.000 0.000 0.298 240 F C 2.058 177.849 175.800 -0.015 0.000 1.104 240 F CA 1.829 59.804 58.000 -0.042 0.000 1.232 240 F CB -0.362 38.607 39.000 -0.051 0.000 0.987 240 F HN -0.033 nan 8.300 nan 0.000 0.475 241 V N -1.039 118.879 119.914 0.007 0.000 2.759 241 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 241 V C 1.887 177.936 176.094 -0.076 0.000 1.080 241 V CA 1.727 63.975 62.300 -0.087 0.000 1.101 241 V CB -0.982 30.839 31.823 -0.003 0.000 0.698 241 V HN 0.210 nan 8.190 nan 0.000 0.477 242 D N 0.969 121.345 120.400 -0.040 0.000 2.123 242 D HA -0.026 4.614 4.640 -0.000 0.000 0.200 242 D C 2.104 178.384 176.300 -0.035 0.000 0.976 242 D CA 1.346 55.331 54.000 -0.025 0.000 0.831 242 D CB -0.144 40.651 40.800 -0.008 0.000 0.974 242 D HN 0.460 nan 8.370 nan 0.000 0.469 243 I N 0.764 121.285 120.570 -0.082 0.000 2.226 243 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 243 I C 2.332 178.481 176.117 0.053 0.000 1.100 243 I CA 0.793 62.043 61.300 -0.083 0.000 1.374 243 I CB -0.253 37.633 38.000 -0.191 0.000 1.057 243 I HN -0.052 nan 8.210 nan 0.000 0.413 244 I N 0.957 121.482 120.570 -0.076 0.000 2.361 244 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 244 I C 1.398 177.625 176.117 0.184 0.000 1.133 244 I CA 1.271 62.598 61.300 0.045 0.000 1.413 244 I CB -0.427 37.468 38.000 -0.176 0.000 1.073 244 I HN 0.324 nan 8.210 nan 0.000 0.424 245 N N 0.125 118.866 118.700 0.068 0.000 2.268 245 N HA 0.012 4.752 4.740 -0.000 0.000 0.204 245 N C 1.746 177.261 175.510 0.007 0.000 1.124 245 N CA 0.551 53.617 53.050 0.027 0.000 0.838 245 N CB 0.313 38.801 38.487 0.002 0.000 0.994 245 N HN 0.309 nan 8.380 nan 0.000 0.489 246 S N 0.173 115.903 115.700 0.050 0.000 2.447 246 S HA -0.007 4.463 4.470 -0.000 0.000 0.233 246 S C 1.002 175.563 174.600 -0.064 0.000 1.006 246 S CA 0.439 58.661 58.200 0.037 0.000 0.957 246 S CB 0.028 63.319 63.200 0.152 0.000 0.773 246 S HN 0.151 nan 8.310 nan 0.000 0.507 247 R N 2.669 123.028 120.500 -0.234 0.000 2.391 247 R HA 0.339 4.679 4.340 -0.000 0.000 0.310 247 R C -0.286 175.915 176.300 -0.163 0.000 1.174 247 R CA -0.226 55.701 56.100 -0.288 0.000 1.118 247 R CB 0.038 29.995 30.300 -0.573 0.000 1.134 247 R HN 0.547 nan 8.270 nan 0.000 0.524 248 N N 0.000 118.644 118.700 -0.094 0.000 1.763 248 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 248 N CA 0.000 53.017 53.050 -0.056 0.000 0.885 248 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667