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 2g6x_1_D DATA FIRST_RESID 3 DATA SEQUENCE AMEIECRITG TLNGVEFELV GGGEGTPEQG RMTNKMKSTK GALTFSPYLL DATA SEQUENCE SHVMXXXFYH FGTYPSGYEN PFLHAINNGG YTNTRIEKYE DGGVLHVSFS DATA SEQUENCE YRYEAGRVIG DFKVMGTGFP EDSVIFTDKI IRSNATVEHL HPMGDNDLDG DATA SEQUENCE SFTRTFSLRD GGYYSSVVDS HMHFKSAIHP SILQNGGPMF AFRRVEEDHS DATA SEQUENCE NTELGIVEYQ HAFKTPD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.649 177.584 0.108 0.000 1.274 3 A CA 0.000 52.080 52.037 0.072 0.000 0.836 3 A CB 0.000 19.015 19.000 0.024 0.000 0.831 4 M N 1.151 120.843 119.600 0.152 0.000 2.535 4 M HA 0.382 4.864 4.480 0.004 0.000 0.314 4 M C -0.244 176.087 176.300 0.051 0.000 1.153 4 M CA -0.465 54.927 55.300 0.153 0.000 0.924 4 M CB 2.091 34.873 32.600 0.302 0.000 1.710 4 M HN 0.889 nan 8.290 nan 0.000 0.451 5 E N 2.385 122.597 120.200 0.019 0.000 2.314 5 E HA 0.674 5.027 4.350 0.004 0.000 0.262 5 E C -1.169 175.386 176.600 -0.077 0.000 1.093 5 E CA -0.614 55.755 56.400 -0.051 0.000 0.908 5 E CB 1.721 31.397 29.700 -0.039 0.000 1.091 5 E HN 0.577 nan 8.360 nan 0.000 0.425 6 I N 1.213 121.680 120.570 -0.171 0.000 2.512 6 I HA 0.241 4.414 4.170 0.004 0.000 0.287 6 I C -0.633 175.374 176.117 -0.183 0.000 1.069 6 I CA -0.560 60.560 61.300 -0.299 0.000 1.056 6 I CB 1.970 39.602 38.000 -0.613 0.000 1.229 6 I HN 0.584 nan 8.210 nan 0.000 0.429 7 E N 4.341 124.484 120.200 -0.096 0.000 2.244 7 E HA 0.654 5.006 4.350 0.004 0.000 0.266 7 E C -1.554 175.053 176.600 0.011 0.000 0.914 7 E CA -0.627 55.743 56.400 -0.049 0.000 0.794 7 E CB 3.041 32.717 29.700 -0.040 0.000 1.210 7 E HN 0.518 nan 8.360 nan 0.000 0.414 8 C N 2.190 121.473 119.300 -0.028 0.000 3.006 8 C HA 0.543 5.005 4.460 0.004 0.000 0.359 8 C C -1.563 173.330 174.990 -0.162 0.000 1.103 8 C CA -0.497 58.460 59.018 -0.102 0.000 1.286 8 C CB 1.059 28.844 27.740 0.076 0.000 1.694 8 C HN 0.878 nan 8.230 nan 0.000 0.511 9 R N 4.506 124.822 120.500 -0.307 0.000 2.561 9 R HA 0.810 5.152 4.340 0.004 0.000 0.297 9 R C -1.606 174.538 176.300 -0.261 0.000 0.969 9 R CA -0.565 55.404 56.100 -0.219 0.000 0.879 9 R CB 1.254 31.454 30.300 -0.168 0.000 1.178 9 R HN 0.784 nan 8.270 nan 0.000 0.445 10 I N 3.436 123.951 120.570 -0.092 0.000 2.389 10 I HA 0.297 4.469 4.170 0.004 0.000 0.288 10 I C -0.260 175.839 176.117 -0.031 0.000 0.999 10 I CA -0.500 60.803 61.300 0.006 0.000 1.129 10 I CB 2.225 40.335 38.000 0.183 0.000 1.288 10 I HN 0.659 nan 8.210 nan 0.000 0.444 11 T N 1.868 116.342 114.554 -0.134 0.000 2.893 11 T HA 0.952 5.304 4.350 0.004 0.000 0.291 11 T C -0.273 174.134 174.700 -0.489 0.000 1.028 11 T CA -0.765 61.156 62.100 -0.297 0.000 0.995 11 T CB 2.302 71.044 68.868 -0.210 0.000 1.051 11 T HN 0.888 nan 8.240 nan 0.000 0.470 12 G N 0.969 109.219 108.800 -0.917 0.000 2.340 12 G HA2 0.621 4.584 3.960 0.004 0.000 0.299 12 G HA3 0.621 4.584 3.960 0.004 0.000 0.299 12 G C -1.076 173.345 174.900 -0.799 0.000 1.291 12 G CA -0.315 44.312 45.100 -0.790 0.000 0.841 12 G HN 1.254 nan 8.290 nan 0.000 0.500 13 T N -1.852 112.540 114.554 -0.270 0.000 2.900 13 T HA 0.701 5.053 4.350 0.004 0.000 0.295 13 T C -1.138 173.717 174.700 0.258 0.000 1.044 13 T CA -0.578 61.550 62.100 0.047 0.000 0.995 13 T CB 2.220 71.105 68.868 0.029 0.000 1.072 13 T HN 0.901 nan 8.240 nan 0.000 0.473 14 L N 2.715 124.123 121.223 0.308 0.000 2.343 14 L HA 0.545 4.887 4.340 0.004 0.000 0.278 14 L C -0.360 176.601 176.870 0.152 0.000 0.996 14 L CA -0.144 54.755 54.840 0.100 0.000 0.831 14 L CB 0.764 42.618 42.059 -0.342 0.000 1.232 14 L HN 0.795 nan 8.230 nan 0.000 0.413 15 N N 4.111 122.918 118.700 0.178 0.000 2.721 15 N HA -0.218 4.525 4.740 0.004 0.000 0.249 15 N C 0.845 176.430 175.510 0.125 0.000 1.072 15 N CA 1.454 54.613 53.050 0.181 0.000 0.710 15 N CB -1.115 37.517 38.487 0.242 0.000 0.993 15 N HN 1.134 nan 8.380 nan 0.000 0.547 16 G N -3.479 105.386 108.800 0.108 0.000 2.234 16 G HA2 -0.297 3.665 3.960 0.004 0.000 0.235 16 G HA3 -0.297 3.665 3.960 0.004 0.000 0.235 16 G C -0.028 174.923 174.900 0.086 0.000 0.997 16 G CA 0.068 45.214 45.100 0.077 0.000 0.623 16 G HN 0.526 nan 8.290 nan 0.000 0.514 17 V N 2.275 122.270 119.914 0.134 0.000 2.432 17 V HA 0.392 4.515 4.120 0.004 0.000 0.271 17 V C 0.684 176.905 176.094 0.211 0.000 1.046 17 V CA -0.440 61.958 62.300 0.163 0.000 0.945 17 V CB 1.394 33.342 31.823 0.209 0.000 0.992 17 V HN 0.398 nan 8.190 nan 0.000 0.471 18 E N 4.409 124.687 120.200 0.131 0.000 2.373 18 E HA 0.479 4.831 4.350 0.004 0.000 0.267 18 E C -0.814 175.894 176.600 0.180 0.000 1.032 18 E CA -0.037 56.401 56.400 0.064 0.000 0.889 18 E CB 1.000 30.699 29.700 -0.001 0.000 0.984 18 E HN 0.615 nan 8.360 nan 0.000 0.425 19 F N -0.520 119.476 119.950 0.077 0.000 2.626 19 F HA 0.643 5.172 4.527 0.004 0.000 0.311 19 F C -0.882 174.947 175.800 0.048 0.000 1.088 19 F CA -1.055 56.995 58.000 0.083 0.000 0.949 19 F CB 1.622 40.727 39.000 0.174 0.000 1.322 19 F HN 0.307 nan 8.300 nan 0.000 0.461 20 E N 1.873 122.193 120.200 0.200 0.000 2.352 20 E HA 0.643 4.996 4.350 0.004 0.000 0.280 20 E C -2.377 174.302 176.600 0.132 0.000 0.930 20 E CA -0.775 55.680 56.400 0.093 0.000 0.765 20 E CB 2.596 32.295 29.700 -0.001 0.000 1.219 20 E HN 0.753 nan 8.360 nan 0.000 0.434 21 L N 2.916 124.204 121.223 0.108 0.000 2.401 21 L HA 0.624 4.966 4.340 0.004 0.000 0.266 21 L C -0.735 176.147 176.870 0.019 0.000 0.991 21 L CA -0.911 53.969 54.840 0.067 0.000 0.818 21 L CB 1.918 44.032 42.059 0.092 0.000 1.321 21 L HN 0.428 nan 8.230 nan 0.000 0.413 22 V N -1.172 118.744 119.914 0.004 0.000 2.962 22 V HA 1.134 5.256 4.120 0.004 0.000 0.313 22 V C -0.092 175.996 176.094 -0.009 0.000 1.099 22 V CA 0.191 62.482 62.300 -0.016 0.000 0.971 22 V CB 1.339 33.146 31.823 -0.027 0.000 1.028 22 V HN 1.040 nan 8.190 nan 0.000 0.430 23 G N 0.521 109.312 108.800 -0.016 0.000 2.455 23 G HA2 0.763 4.725 3.960 0.004 0.000 0.223 23 G HA3 0.763 4.725 3.960 0.004 0.000 0.223 23 G C -0.159 174.728 174.900 -0.022 0.000 1.226 23 G CA 0.137 45.229 45.100 -0.013 0.000 0.948 23 G HN 2.428 nan 8.290 nan 0.000 0.478 24 G N -2.546 106.239 108.800 -0.026 0.000 2.333 24 G HA2 0.785 4.747 3.960 0.004 0.000 0.288 24 G HA3 0.785 4.747 3.960 0.004 0.000 0.288 24 G C -0.002 174.846 174.900 -0.088 0.000 1.286 24 G CA 1.263 46.323 45.100 -0.066 0.000 0.865 24 G HN 2.464 nan 8.290 nan 0.000 0.506 25 G N -1.069 107.644 108.800 -0.146 0.000 2.485 25 G HA2 0.733 4.695 3.960 0.004 0.000 0.182 25 G HA3 0.733 4.695 3.960 0.004 0.000 0.182 25 G C -1.067 173.705 174.900 -0.213 0.000 1.172 25 G CA 0.896 45.902 45.100 -0.157 0.000 0.996 25 G HN 1.549 nan 8.290 nan 0.000 0.496 26 E N -1.625 118.414 120.200 -0.268 0.000 2.454 26 E HA 0.717 5.069 4.350 0.004 0.000 0.279 26 E C -0.294 176.022 176.600 -0.473 0.000 1.029 26 E CA -0.713 55.506 56.400 -0.301 0.000 0.831 26 E CB 1.903 31.509 29.700 -0.156 0.000 1.405 26 E HN 1.718 nan 8.360 nan 0.000 0.463 27 G N -0.411 108.104 108.800 -0.475 0.000 2.430 27 G HA2 0.472 4.434 3.960 0.004 0.000 0.300 27 G HA3 0.472 4.434 3.960 0.004 0.000 0.300 27 G C -1.534 173.408 174.900 0.069 0.000 1.330 27 G CA -0.618 44.273 45.100 -0.347 0.000 0.813 27 G HN 0.393 nan 8.290 nan 0.000 0.487 28 T N 2.350 117.005 114.554 0.169 0.000 2.912 28 T HA 0.474 4.826 4.350 0.004 0.000 0.326 28 T C -1.895 172.987 174.700 0.303 0.000 1.080 28 T CA -0.982 61.252 62.100 0.224 0.000 1.000 28 T CB 2.266 71.209 68.868 0.127 0.000 1.008 28 T HN 0.184 nan 8.240 nan 0.000 0.473 29 P HA -0.048 nan 4.420 nan 0.000 0.218 29 P C 1.435 178.852 177.300 0.193 0.000 1.149 29 P CA 0.660 63.904 63.100 0.239 0.000 0.817 29 P CB 0.442 32.197 31.700 0.092 0.000 0.785 30 E N -0.063 120.236 120.200 0.164 0.000 2.160 30 E HA -0.197 4.155 4.350 0.004 0.000 0.195 30 E C 1.984 178.692 176.600 0.180 0.000 0.991 30 E CA 1.325 57.815 56.400 0.150 0.000 0.810 30 E CB -0.544 29.226 29.700 0.116 0.000 0.742 30 E HN 0.289 nan 8.360 nan 0.000 0.466 31 Q N -1.495 118.423 119.800 0.197 0.000 2.424 31 Q HA 0.111 4.454 4.340 0.004 0.000 0.204 31 Q C 0.761 176.942 176.000 0.302 0.000 0.933 31 Q CA 0.458 56.405 55.803 0.241 0.000 0.929 31 Q CB 0.586 29.449 28.738 0.208 0.000 1.037 31 Q HN 0.404 nan 8.270 nan 0.000 0.511 32 G N 2.278 111.220 108.800 0.236 0.000 2.249 32 G HA2 -0.319 3.643 3.960 0.004 0.000 0.273 32 G HA3 -0.319 3.643 3.960 0.004 0.000 0.273 32 G C -0.137 174.820 174.900 0.095 0.000 1.036 32 G CA 0.696 45.874 45.100 0.130 0.000 0.824 32 G HN 0.250 nan 8.290 nan 0.000 0.504 33 R N -0.660 119.897 120.500 0.096 0.000 2.686 33 R HA 0.832 5.174 4.340 0.004 0.000 0.286 33 R C 0.145 176.338 176.300 -0.179 0.000 0.969 33 R CA -0.707 55.297 56.100 -0.161 0.000 0.898 33 R CB 1.035 31.250 30.300 -0.141 0.000 1.183 33 R HN 0.668 nan 8.270 nan 0.000 0.456 34 M N -0.040 119.371 119.600 -0.315 0.000 2.880 34 M HA 0.580 5.062 4.480 0.004 0.000 0.269 34 M C -1.473 174.650 176.300 -0.295 0.000 1.248 34 M CA -0.705 54.360 55.300 -0.392 0.000 0.821 34 M CB 2.371 34.626 32.600 -0.575 0.000 1.650 34 M HN 0.597 nan 8.290 nan 0.000 0.479 35 T N -1.141 113.246 114.554 -0.278 0.000 2.883 35 T HA 0.790 5.142 4.350 0.004 0.000 0.301 35 T C -1.456 173.156 174.700 -0.146 0.000 1.158 35 T CA -0.691 61.311 62.100 -0.163 0.000 1.007 35 T CB 1.806 70.593 68.868 -0.135 0.000 1.186 35 T HN 0.969 nan 8.240 nan 0.000 0.499 36 N N 0.288 118.957 118.700 -0.052 0.000 2.554 36 N HA 0.320 5.063 4.740 0.004 0.000 0.271 36 N C -2.024 173.505 175.510 0.032 0.000 1.081 36 N CA -0.473 52.570 53.050 -0.011 0.000 0.994 36 N CB 2.024 40.561 38.487 0.083 0.000 1.641 36 N HN 0.755 nan 8.380 nan 0.000 0.511 37 K N 2.863 123.273 120.400 0.015 0.000 2.413 37 K HA 0.577 4.899 4.320 0.004 0.000 0.257 37 K C -0.807 175.807 176.600 0.023 0.000 0.946 37 K CA -0.370 55.933 56.287 0.026 0.000 0.823 37 K CB 1.568 34.073 32.500 0.009 0.000 1.109 37 K HN 0.505 nan 8.250 nan 0.000 0.427 38 M N 2.829 122.446 119.600 0.029 0.000 2.457 38 M HA 0.408 4.890 4.480 0.004 0.000 0.300 38 M C -1.130 175.171 176.300 0.001 0.000 1.141 38 M CA -0.829 54.482 55.300 0.019 0.000 0.901 38 M CB 2.445 35.069 32.600 0.040 0.000 1.687 38 M HN 0.244 nan 8.290 nan 0.000 0.449 39 K N 0.881 121.280 120.400 -0.002 0.000 2.259 39 K HA 0.577 4.899 4.320 0.004 0.000 0.249 39 K C -0.577 176.021 176.600 -0.004 0.000 0.942 39 K CA -0.814 55.467 56.287 -0.010 0.000 0.816 39 K CB 2.193 34.687 32.500 -0.010 0.000 1.155 39 K HN 0.560 nan 8.250 nan 0.000 0.428 40 S N 0.589 116.282 115.700 -0.013 0.000 2.548 40 S HA 0.074 4.547 4.470 0.004 0.000 0.277 40 S C 0.734 175.337 174.600 0.005 0.000 1.315 40 S CA -0.365 57.836 58.200 0.003 0.000 1.050 40 S CB 0.343 63.530 63.200 -0.022 0.000 0.918 40 S HN 0.721 nan 8.310 nan 0.000 0.497 41 T N 1.273 115.838 114.554 0.018 0.000 3.085 41 T HA 0.363 4.715 4.350 0.004 0.000 0.264 41 T C 0.316 175.023 174.700 0.012 0.000 1.019 41 T CA -0.324 61.781 62.100 0.008 0.000 0.910 41 T CB -0.122 68.748 68.868 0.003 0.000 1.059 41 T HN 0.645 nan 8.240 nan 0.000 0.542 42 K N 1.779 122.194 120.400 0.024 0.000 3.084 42 K HA 0.514 4.836 4.320 0.004 0.000 0.210 42 K C 0.839 177.449 176.600 0.016 0.000 1.137 42 K CA -0.353 55.949 56.287 0.025 0.000 1.010 42 K CB 0.847 33.375 32.500 0.047 0.000 0.806 42 K HN 0.454 nan 8.250 nan 0.000 0.460 43 G N 1.629 110.429 108.800 0.001 0.000 2.750 43 G HA2 -0.260 3.703 3.960 0.004 0.000 0.228 43 G HA3 -0.260 3.703 3.960 0.004 0.000 0.228 43 G C -0.296 174.585 174.900 -0.031 0.000 1.367 43 G CA -0.567 44.526 45.100 -0.013 0.000 0.871 43 G HN 0.440 nan 8.290 nan 0.000 0.560 44 A N -0.334 122.459 122.820 -0.045 0.000 2.520 44 A HA 0.532 4.855 4.320 0.004 0.000 0.245 44 A C 1.198 178.711 177.584 -0.119 0.000 1.072 44 A CA 0.321 52.309 52.037 -0.082 0.000 0.761 44 A CB -0.212 18.746 19.000 -0.069 0.000 1.004 44 A HN 1.351 nan 8.150 nan 0.000 0.499 45 L N 2.126 123.211 121.223 -0.231 0.000 2.529 45 L HA -0.001 4.341 4.340 0.004 0.000 0.287 45 L C 1.796 178.481 176.870 -0.308 0.000 1.241 45 L CA 0.605 55.189 54.840 -0.427 0.000 0.857 45 L CB 0.106 41.628 42.059 -0.896 0.000 1.113 45 L HN 0.953 nan 8.230 nan 0.000 0.504 46 T N -1.621 112.813 114.554 -0.200 0.000 3.144 46 T HA 0.223 4.575 4.350 0.004 0.000 0.249 46 T C -0.060 174.788 174.700 0.248 0.000 1.089 46 T CA -0.247 61.895 62.100 0.070 0.000 0.989 46 T CB -0.410 68.571 68.868 0.188 0.000 0.992 46 T HN 0.431 nan 8.240 nan 0.000 0.540 47 F N -1.433 118.502 119.950 -0.024 0.000 2.692 47 F HA 0.786 5.316 4.527 0.004 0.000 0.320 47 F C -0.244 175.439 175.800 -0.195 0.000 1.123 47 F CA -1.938 55.971 58.000 -0.152 0.000 0.961 47 F CB 1.148 39.936 39.000 -0.354 0.000 1.383 47 F HN -0.191 nan 8.300 nan 0.000 0.483 48 S N 2.489 118.146 115.700 -0.072 0.000 2.537 48 S HA 0.204 4.677 4.470 0.004 0.000 0.286 48 S C -1.283 173.262 174.600 -0.092 0.000 1.299 48 S CA -1.015 57.147 58.200 -0.064 0.000 1.067 48 S CB 0.567 63.743 63.200 -0.040 0.000 0.864 48 S HN 0.583 nan 8.310 nan 0.000 0.494 49 P HA -0.090 nan 4.420 nan 0.000 0.223 49 P C 0.662 177.854 177.300 -0.179 0.000 1.151 49 P CA 1.042 63.951 63.100 -0.318 0.000 0.787 49 P CB -0.112 31.317 31.700 -0.452 0.000 0.788 50 Y N -0.005 120.366 120.300 0.119 0.000 2.298 50 Y HA -0.168 4.385 4.550 0.004 0.000 0.287 50 Y C 2.423 178.515 175.900 0.319 0.000 1.164 50 Y CA 0.711 58.983 58.100 0.286 0.000 1.229 50 Y CB -1.379 37.203 38.460 0.205 0.000 0.977 50 Y HN -0.092 nan 8.280 nan 0.000 0.538 51 L N -0.406 120.983 121.223 0.277 0.000 2.191 51 L HA -0.171 4.172 4.340 0.004 0.000 0.212 51 L C 1.639 178.783 176.870 0.457 0.000 1.103 51 L CA 1.647 56.667 54.840 0.301 0.000 0.769 51 L CB -0.408 41.678 42.059 0.045 0.000 0.908 51 L HN 0.253 nan 8.230 nan 0.000 0.438 52 L N -2.085 119.332 121.223 0.323 0.000 2.567 52 L HA 0.057 4.399 4.340 0.004 0.000 0.225 52 L C 2.156 179.250 176.870 0.374 0.000 1.119 52 L CA 0.141 55.161 54.840 0.300 0.000 0.871 52 L CB -0.277 41.855 42.059 0.123 0.000 1.036 52 L HN 0.095 nan 8.230 nan 0.000 0.459 53 S N -0.272 115.695 115.700 0.446 0.000 2.383 53 S HA -0.227 4.246 4.470 0.004 0.000 0.229 53 S C 1.683 176.553 174.600 0.451 0.000 1.030 53 S CA 1.810 60.265 58.200 0.426 0.000 1.002 53 S CB -0.472 62.994 63.200 0.442 0.000 0.829 53 S HN 0.722 nan 8.310 nan 0.000 0.467 54 H N -0.556 118.690 119.070 0.294 0.000 2.539 54 H HA 0.356 4.914 4.556 0.004 0.000 0.267 54 H C 1.437 176.954 175.328 0.314 0.000 0.982 54 H CA 0.244 56.454 56.048 0.271 0.000 1.146 54 H CB -0.063 29.864 29.762 0.275 0.000 1.382 54 H HN 0.177 nan 8.280 nan 0.000 0.577 55 V N 0.960 120.971 119.914 0.162 0.000 2.446 55 V HA -0.079 4.043 4.120 0.004 0.000 0.244 55 V C 1.544 177.875 176.094 0.395 0.000 1.039 55 V CA 0.782 63.213 62.300 0.218 0.000 1.045 55 V CB -0.262 31.647 31.823 0.143 0.000 0.681 55 V HN 0.326 nan 8.190 nan 0.000 0.459 61 Y N 0.369 120.655 120.300 -0.023 0.000 2.574 61 Y HA -0.120 4.433 4.550 0.004 0.000 0.294 61 Y C 2.450 178.283 175.900 -0.112 0.000 1.142 61 Y CA 0.942 58.856 58.100 -0.311 0.000 1.314 61 Y CB -0.990 36.745 38.460 -1.209 0.000 0.991 61 Y HN 0.549 nan 8.280 nan 0.000 0.555 62 H N -1.614 117.528 119.070 0.118 0.000 2.400 62 H HA -0.209 4.349 4.556 0.004 0.000 0.295 62 H C 0.506 175.631 175.328 -0.338 0.000 1.118 62 H CA 1.361 57.314 56.048 -0.159 0.000 1.256 62 H CB -0.740 28.763 29.762 -0.431 0.000 1.365 62 H HN 0.287 nan 8.280 nan 0.000 0.502 63 F N 1.639 121.784 119.950 0.324 0.000 2.954 63 F HA 0.385 4.914 4.527 0.004 0.000 0.300 63 F C 1.147 177.035 175.800 0.148 0.000 1.206 63 F CA -0.244 57.873 58.000 0.196 0.000 1.345 63 F CB 0.499 39.583 39.000 0.139 0.000 1.206 63 F HN 0.021 nan 8.300 nan 0.000 0.537 64 G N -0.051 108.905 108.800 0.260 0.000 2.513 64 G HA2 0.485 4.447 3.960 0.004 0.000 0.317 64 G HA3 0.485 4.447 3.960 0.004 0.000 0.317 64 G C -0.444 174.641 174.900 0.307 0.000 1.277 64 G CA -0.736 44.500 45.100 0.226 0.000 0.955 64 G HN 0.128 nan 8.290 nan 0.000 0.484 65 T N -0.922 113.781 114.554 0.249 0.000 2.882 65 T HA 0.592 4.944 4.350 0.004 0.000 0.287 65 T C -0.699 174.196 174.700 0.325 0.000 1.014 65 T CA -0.212 62.079 62.100 0.318 0.000 1.049 65 T CB 1.136 70.209 68.868 0.341 0.000 1.001 65 T HN 0.318 nan 8.240 nan 0.000 0.525 66 Y N 1.223 121.595 120.300 0.120 0.000 2.524 66 Y HA 0.559 5.112 4.550 0.004 0.000 0.344 66 Y C -1.990 173.983 175.900 0.121 0.000 1.012 66 Y CA -2.284 55.876 58.100 0.099 0.000 1.068 66 Y CB 1.738 40.238 38.460 0.066 0.000 1.249 66 Y HN 0.616 nan 8.280 nan 0.000 0.468 67 P HA 0.151 nan 4.420 nan 0.000 0.274 67 P C -0.627 176.838 177.300 0.276 0.000 1.256 67 P CA -0.422 62.788 63.100 0.183 0.000 0.795 67 P CB 0.714 32.477 31.700 0.106 0.000 1.038 68 S N -0.298 115.520 115.700 0.197 0.000 2.546 68 S HA 0.344 4.816 4.470 0.004 0.000 0.290 68 S C 1.414 176.127 174.600 0.189 0.000 1.290 68 S CA 1.212 59.507 58.200 0.158 0.000 1.069 68 S CB -0.627 62.630 63.200 0.096 0.000 0.846 68 S HN 0.930 nan 8.310 nan 0.000 0.495 69 G N 2.134 110.980 108.800 0.077 0.000 2.176 69 G HA2 -0.209 3.753 3.960 0.004 0.000 0.232 69 G HA3 -0.209 3.753 3.960 0.004 0.000 0.232 69 G C -0.387 174.287 174.900 -0.376 0.000 0.986 69 G CA -0.277 44.757 45.100 -0.110 0.000 0.643 69 G HN 0.618 nan 8.290 nan 0.000 0.522 70 Y N 0.633 120.960 120.300 0.044 0.000 2.485 70 Y HA 0.745 5.298 4.550 0.004 0.000 0.345 70 Y C 0.181 176.044 175.900 -0.061 0.000 0.998 70 Y CA -1.147 56.978 58.100 0.041 0.000 1.059 70 Y CB 1.582 40.133 38.460 0.151 0.000 1.234 70 Y HN -0.002 nan 8.280 nan 0.000 0.461 71 E N 1.143 121.239 120.200 -0.174 0.000 2.256 71 E HA 0.145 4.497 4.350 0.004 0.000 0.267 71 E C -1.109 175.022 176.600 -0.783 0.000 0.892 71 E CA -1.056 55.039 56.400 -0.508 0.000 0.775 71 E CB 2.040 31.129 29.700 -1.018 0.000 1.207 71 E HN 0.523 nan 8.360 nan 0.000 0.420 72 N N 3.868 122.081 118.700 -0.812 0.000 2.438 72 N HA 0.017 4.760 4.740 0.004 0.000 0.267 72 N C -1.647 173.415 175.510 -0.747 0.000 1.222 72 N CA -1.118 51.236 53.050 -1.160 0.000 0.930 72 N CB 0.846 39.052 38.487 -0.468 0.000 1.083 72 N HN 0.137 nan 8.380 nan 0.000 0.476 73 P HA -0.051 nan 4.420 nan 0.000 0.225 73 P C 1.016 178.040 177.300 -0.461 0.000 1.156 73 P CA 0.836 63.575 63.100 -0.602 0.000 0.787 73 P CB 0.034 31.254 31.700 -0.800 0.000 0.802 74 F N -0.075 119.740 119.950 -0.225 0.000 2.146 74 F HA -0.069 4.461 4.527 0.004 0.000 0.298 74 F C 2.415 178.126 175.800 -0.148 0.000 1.096 74 F CA 0.774 58.560 58.000 -0.356 0.000 1.275 74 F CB -1.648 37.001 39.000 -0.584 0.000 1.008 74 F HN -0.161 nan 8.300 nan 0.000 0.480 75 L N -0.535 120.692 121.223 0.007 0.000 2.109 75 L HA -0.162 4.181 4.340 0.004 0.000 0.207 75 L C 2.556 179.418 176.870 -0.013 0.000 1.086 75 L CA 1.719 56.564 54.840 0.009 0.000 0.760 75 L CB -1.032 40.998 42.059 -0.048 0.000 0.910 75 L HN 0.269 nan 8.230 nan 0.000 0.437 76 H N -0.713 118.273 119.070 -0.139 0.000 2.422 76 H HA -0.131 4.427 4.556 0.004 0.000 0.298 76 H C 1.778 177.084 175.328 -0.038 0.000 1.098 76 H CA 1.152 57.136 56.048 -0.106 0.000 1.315 76 H CB 0.427 30.110 29.762 -0.133 0.000 1.382 76 H HN 0.466 nan 8.280 nan 0.000 0.523 77 A N 0.892 123.690 122.820 -0.038 0.000 2.119 77 A HA 0.012 4.334 4.320 0.004 0.000 0.216 77 A C 2.482 180.000 177.584 -0.109 0.000 1.152 77 A CA 0.291 52.333 52.037 0.007 0.000 0.708 77 A CB -0.517 18.669 19.000 0.310 0.000 0.805 77 A HN 0.443 nan 8.150 nan 0.000 0.460 78 I N 0.653 121.076 120.570 -0.246 0.000 2.315 78 I HA -0.318 3.854 4.170 0.004 0.000 0.251 78 I C 1.817 177.699 176.117 -0.392 0.000 1.125 78 I CA 1.407 62.331 61.300 -0.626 0.000 1.392 78 I CB -0.357 37.251 38.000 -0.654 0.000 1.065 78 I HN 0.479 nan 8.210 nan 0.000 0.424 79 N N 1.098 119.657 118.700 -0.234 0.000 2.439 79 N HA -0.061 4.681 4.740 0.004 0.000 0.176 79 N C 0.949 176.401 175.510 -0.096 0.000 1.029 79 N CA 0.688 53.655 53.050 -0.138 0.000 0.886 79 N CB -0.380 38.036 38.487 -0.118 0.000 1.057 79 N HN 0.453 nan 8.380 nan 0.000 0.437 80 N N 0.232 118.851 118.700 -0.135 0.000 2.362 80 N HA 0.182 4.924 4.740 0.004 0.000 0.211 80 N C 0.936 176.442 175.510 -0.008 0.000 1.170 80 N CA 0.393 53.394 53.050 -0.081 0.000 0.828 80 N CB 0.390 38.797 38.487 -0.135 0.000 1.034 80 N HN 0.254 nan 8.380 nan 0.000 0.475 81 G N -2.418 106.397 108.800 0.024 0.000 2.231 81 G HA2 0.123 4.086 3.960 0.004 0.000 0.206 81 G HA3 0.123 4.086 3.960 0.004 0.000 0.206 81 G C 0.612 175.583 174.900 0.120 0.000 0.996 81 G CA 0.027 45.172 45.100 0.075 0.000 0.645 81 G HN 1.180 nan 8.290 nan 0.000 0.498 82 G N -0.775 108.103 108.800 0.131 0.000 2.584 82 G HA2 0.406 4.368 3.960 0.004 0.000 0.229 82 G HA3 0.406 4.368 3.960 0.004 0.000 0.229 82 G C -0.211 174.780 174.900 0.152 0.000 1.320 82 G CA 0.510 45.734 45.100 0.206 0.000 0.891 82 G HN 2.250 nan 8.290 nan 0.000 0.573 83 Y N -2.247 118.031 120.300 -0.036 0.000 2.609 83 Y HA 0.783 5.335 4.550 0.004 0.000 0.336 83 Y C 0.169 176.072 175.900 0.004 0.000 1.129 83 Y CA -0.390 57.535 58.100 -0.292 0.000 1.040 83 Y CB 0.961 38.864 38.460 -0.928 0.000 1.310 83 Y HN 1.372 nan 8.280 nan 0.000 0.460 84 T N -0.205 114.385 114.554 0.061 0.000 2.952 84 T HA 0.593 4.945 4.350 0.004 0.000 0.286 84 T C -1.100 173.750 174.700 0.250 0.000 1.024 84 T CA -0.729 61.438 62.100 0.112 0.000 1.029 84 T CB 1.769 70.718 68.868 0.135 0.000 1.094 84 T HN 0.759 nan 8.240 nan 0.000 0.515 85 N N -0.143 118.694 118.700 0.229 0.000 2.352 85 N HA 0.482 5.225 4.740 0.004 0.000 0.291 85 N C -1.690 173.960 175.510 0.233 0.000 1.040 85 N CA -0.400 52.780 53.050 0.217 0.000 0.864 85 N CB 2.127 40.646 38.487 0.054 0.000 1.440 85 N HN 0.769 nan 8.380 nan 0.000 0.483 86 T N 3.182 117.847 114.554 0.184 0.000 2.812 86 T HA 0.556 4.908 4.350 0.004 0.000 0.282 86 T C -0.444 174.289 174.700 0.055 0.000 0.990 86 T CA -0.665 61.481 62.100 0.077 0.000 0.960 86 T CB 0.985 69.879 68.868 0.043 0.000 0.948 86 T HN 0.319 nan 8.240 nan 0.000 0.438 87 R N 2.315 122.802 120.500 -0.022 0.000 2.599 87 R HA 0.567 4.909 4.340 0.004 0.000 0.295 87 R C -0.933 175.300 176.300 -0.112 0.000 0.963 87 R CA -1.015 55.082 56.100 -0.005 0.000 0.883 87 R CB 1.884 32.247 30.300 0.105 0.000 1.171 87 R HN 0.412 nan 8.270 nan 0.000 0.450 88 I N 3.044 123.582 120.570 -0.053 0.000 2.339 88 I HA 0.227 4.399 4.170 0.004 0.000 0.290 88 I C -0.066 176.037 176.117 -0.023 0.000 0.994 88 I CA -0.354 60.940 61.300 -0.009 0.000 1.191 88 I CB 1.591 39.609 38.000 0.030 0.000 1.343 88 I HN 0.585 nan 8.210 nan 0.000 0.458 89 E N 6.734 126.953 120.200 0.031 0.000 2.191 89 E HA 0.374 4.726 4.350 0.004 0.000 0.263 89 E C -0.848 175.722 176.600 -0.050 0.000 0.881 89 E CA -0.962 55.412 56.400 -0.043 0.000 0.757 89 E CB 2.199 31.949 29.700 0.083 0.000 1.147 89 E HN 0.253 nan 8.360 nan 0.000 0.414 90 K N 3.161 123.445 120.400 -0.194 0.000 2.293 90 K HA 0.302 4.625 4.320 0.004 0.000 0.267 90 K C -0.888 175.541 176.600 -0.285 0.000 1.010 90 K CA -0.563 55.638 56.287 -0.144 0.000 0.875 90 K CB 0.961 33.398 32.500 -0.106 0.000 1.106 90 K HN 0.451 nan 8.250 nan 0.000 0.450 91 Y N 1.182 121.423 120.300 -0.099 0.000 2.301 91 Y HA -0.011 4.541 4.550 0.003 0.000 0.325 91 Y C 1.828 177.676 175.900 -0.087 0.000 1.203 91 Y CA -0.268 57.761 58.100 -0.119 0.000 1.255 91 Y CB 1.036 39.501 38.460 0.009 0.000 1.232 91 Y HN 0.614 nan 8.280 nan 0.000 0.501 92 E N -0.531 119.690 120.200 0.034 0.000 2.409 92 E HA -0.165 4.187 4.350 0.004 0.000 0.198 92 E C 0.169 176.857 176.600 0.146 0.000 1.024 92 E CA 1.261 57.705 56.400 0.073 0.000 0.861 92 E CB -0.156 29.592 29.700 0.080 0.000 0.788 92 E HN 0.734 nan 8.360 nan 0.000 0.521 93 D N -0.295 120.250 120.400 0.242 0.000 2.340 93 D HA 0.115 4.757 4.640 0.004 0.000 0.217 93 D C 1.340 177.690 176.300 0.083 0.000 1.081 93 D CA 0.403 54.522 54.000 0.199 0.000 0.842 93 D CB 0.470 41.442 40.800 0.287 0.000 0.934 93 D HN 0.299 nan 8.370 nan 0.000 0.511 94 G N -0.550 108.263 108.800 0.023 0.000 2.195 94 G HA2 -0.177 3.785 3.960 0.004 0.000 0.246 94 G HA3 -0.177 3.785 3.960 0.004 0.000 0.246 94 G C 0.734 175.496 174.900 -0.229 0.000 0.984 94 G CA -0.059 45.003 45.100 -0.064 0.000 0.633 94 G HN 0.776 nan 8.290 nan 0.000 0.525 95 G N -0.669 107.817 108.800 -0.522 0.000 2.559 95 G HA2 0.534 4.497 3.960 0.004 0.000 0.235 95 G HA3 0.534 4.497 3.960 0.004 0.000 0.235 95 G C -0.180 174.339 174.900 -0.636 0.000 1.266 95 G CA 0.663 44.918 45.100 -1.408 0.000 0.847 95 G HN 1.130 nan 8.290 nan 0.000 0.583 96 V N 2.287 121.957 119.914 -0.406 0.000 2.709 96 V HA 0.414 4.537 4.120 0.004 0.000 0.308 96 V C -0.660 175.575 176.094 0.235 0.000 1.062 96 V CA -0.773 61.546 62.300 0.032 0.000 0.901 96 V CB 1.835 33.673 31.823 0.025 0.000 1.003 96 V HN 0.594 nan 8.190 nan 0.000 0.425 97 L N 4.374 125.816 121.223 0.364 0.000 2.325 97 L HA 0.520 4.862 4.340 0.004 0.000 0.281 97 L C -0.298 176.711 176.870 0.232 0.000 1.004 97 L CA -0.170 54.871 54.840 0.336 0.000 0.823 97 L CB 1.217 43.538 42.059 0.436 0.000 1.236 97 L HN 0.707 nan 8.230 nan 0.000 0.415 98 H N 5.025 124.153 119.070 0.097 0.000 2.552 98 H HA 0.595 5.153 4.556 0.004 0.000 0.311 98 H C -1.589 173.736 175.328 -0.004 0.000 1.071 98 H CA -0.395 55.680 56.048 0.045 0.000 1.307 98 H CB 1.256 31.033 29.762 0.025 0.000 1.416 98 H HN 0.352 nan 8.280 nan 0.000 0.464 99 V N 4.906 124.619 119.914 -0.335 0.000 2.531 99 V HA 0.228 4.350 4.120 0.004 0.000 0.301 99 V C -0.227 175.601 176.094 -0.444 0.000 1.034 99 V CA -0.907 61.188 62.300 -0.341 0.000 0.865 99 V CB 1.690 33.274 31.823 -0.399 0.000 0.995 99 V HN 0.870 nan 8.190 nan 0.000 0.424 100 S N 3.683 119.143 115.700 -0.400 0.000 2.451 100 S HA 0.830 5.302 4.470 0.004 0.000 0.301 100 S C -1.052 173.252 174.600 -0.492 0.000 1.116 100 S CA -0.529 57.499 58.200 -0.286 0.000 1.093 100 S CB 0.958 64.109 63.200 -0.082 0.000 1.017 100 S HN 0.363 nan 8.310 nan 0.000 0.482 101 F N 2.057 121.847 119.950 -0.267 0.000 2.426 101 F HA 0.621 5.150 4.527 0.004 0.000 0.348 101 F C 0.820 176.375 175.800 -0.408 0.000 1.124 101 F CA -0.406 57.310 58.000 -0.474 0.000 1.008 101 F CB 1.993 40.557 39.000 -0.727 0.000 1.139 101 F HN 0.801 nan 8.300 nan 0.000 0.452 102 S N 2.536 118.053 115.700 -0.305 0.000 2.599 102 S HA 0.841 5.313 4.470 0.004 0.000 0.294 102 S C -1.483 172.729 174.600 -0.646 0.000 1.094 102 S CA -0.699 57.285 58.200 -0.361 0.000 0.931 102 S CB 1.643 64.758 63.200 -0.141 0.000 1.093 102 S HN 0.471 nan 8.310 nan 0.000 0.488 103 Y N -0.378 119.861 120.300 -0.102 0.000 2.581 103 Y HA 0.748 5.300 4.550 0.004 0.000 0.345 103 Y C 0.240 175.910 175.900 -0.383 0.000 1.036 103 Y CA -1.222 56.736 58.100 -0.236 0.000 1.042 103 Y CB 1.952 40.251 38.460 -0.269 0.000 1.289 103 Y HN 0.646 nan 8.280 nan 0.000 0.471 104 R N 0.532 120.795 120.500 -0.395 0.000 2.725 104 R HA 0.606 4.948 4.340 0.004 0.000 0.277 104 R C -1.978 173.905 176.300 -0.695 0.000 0.987 104 R CA -1.074 54.777 56.100 -0.415 0.000 0.901 104 R CB 2.234 32.441 30.300 -0.155 0.000 1.207 104 R HN 0.627 nan 8.270 nan 0.000 0.463 105 Y N 0.027 120.372 120.300 0.075 0.000 2.562 105 Y HA 0.515 5.068 4.550 0.004 0.000 0.343 105 Y C 0.121 176.045 175.900 0.040 0.000 1.025 105 Y CA -0.832 57.302 58.100 0.056 0.000 1.082 105 Y CB 2.370 40.861 38.460 0.050 0.000 1.264 105 Y HN 0.426 nan 8.280 nan 0.000 0.478 106 E N 0.075 120.392 120.200 0.195 0.000 2.458 106 E HA 0.687 5.039 4.350 0.004 0.000 0.278 106 E C -1.386 175.278 176.600 0.107 0.000 1.004 106 E CA -1.442 55.027 56.400 0.115 0.000 0.823 106 E CB 1.945 31.686 29.700 0.068 0.000 1.396 106 E HN 0.696 nan 8.360 nan 0.000 0.463 107 A N 0.522 123.384 122.820 0.071 0.000 2.522 107 A HA 0.415 4.738 4.320 0.004 0.000 0.256 107 A C 1.015 178.634 177.584 0.058 0.000 1.086 107 A CA 0.931 53.002 52.037 0.057 0.000 0.763 107 A CB -1.031 17.993 19.000 0.040 0.000 1.024 107 A HN 0.864 nan 8.150 nan 0.000 0.502 108 G N 1.891 110.729 108.800 0.063 0.000 2.341 108 G HA2 -0.261 3.701 3.960 0.004 0.000 0.292 108 G HA3 -0.261 3.701 3.960 0.004 0.000 0.292 108 G C 0.247 175.192 174.900 0.075 0.000 1.021 108 G CA 1.077 46.217 45.100 0.067 0.000 0.905 108 G HN 1.151 nan 8.290 nan 0.000 0.508 109 R N -1.141 119.418 120.500 0.099 0.000 2.535 109 R HA 0.555 4.897 4.340 0.004 0.000 0.274 109 R C -1.231 175.156 176.300 0.145 0.000 1.090 109 R CA -0.561 55.594 56.100 0.092 0.000 0.930 109 R CB 2.123 32.453 30.300 0.050 0.000 1.223 109 R HN 0.538 nan 8.270 nan 0.000 0.441 110 V N 6.149 126.140 119.914 0.128 0.000 2.555 110 V HA 0.648 4.770 4.120 0.004 0.000 0.302 110 V C -0.949 175.202 176.094 0.095 0.000 1.038 110 V CA -0.587 61.789 62.300 0.126 0.000 0.887 110 V CB 1.697 33.607 31.823 0.146 0.000 0.991 110 V HN 0.741 nan 8.190 nan 0.000 0.434 111 I N 6.438 127.042 120.570 0.056 0.000 2.439 111 I HA 0.589 4.761 4.170 0.004 0.000 0.285 111 I C 0.570 176.754 176.117 0.112 0.000 1.021 111 I CA -0.388 60.942 61.300 0.050 0.000 1.091 111 I CB 1.774 39.745 38.000 -0.048 0.000 1.242 111 I HN 0.769 nan 8.210 nan 0.000 0.439 112 G N 3.123 112.019 108.800 0.159 0.000 2.371 112 G HA2 0.495 4.457 3.960 0.004 0.000 0.326 112 G HA3 0.495 4.457 3.960 0.004 0.000 0.326 112 G C -1.465 173.004 174.900 -0.718 0.000 1.127 112 G CA -0.182 44.746 45.100 -0.286 0.000 0.885 112 G HN 0.604 nan 8.290 nan 0.000 0.477 113 D N 0.687 120.712 120.400 -0.624 0.000 2.505 113 D HA 0.530 5.173 4.640 0.004 0.000 0.250 113 D C -0.845 175.341 176.300 -0.190 0.000 1.164 113 D CA -0.409 53.311 54.000 -0.466 0.000 0.870 113 D CB 0.823 41.478 40.800 -0.241 0.000 1.160 113 D HN 0.244 nan 8.370 nan 0.000 0.549 114 F N 2.459 122.251 119.950 -0.263 0.000 2.540 114 F HA 0.488 5.017 4.527 0.004 0.000 0.317 114 F C 0.294 175.912 175.800 -0.304 0.000 1.104 114 F CA -1.275 56.494 58.000 -0.385 0.000 0.913 114 F CB 1.996 40.727 39.000 -0.447 0.000 1.170 114 F HN -0.135 nan 8.300 nan 0.000 0.450 115 K N 3.108 123.427 120.400 -0.135 0.000 2.376 115 K HA 0.669 4.992 4.320 0.004 0.000 0.257 115 K C -1.388 175.138 176.600 -0.124 0.000 0.939 115 K CA -0.869 55.342 56.287 -0.126 0.000 0.809 115 K CB 3.004 35.446 32.500 -0.096 0.000 1.121 115 K HN 0.319 nan 8.250 nan 0.000 0.425 116 V N 3.870 123.739 119.914 -0.075 0.000 2.487 116 V HA 0.434 4.556 4.120 0.004 0.000 0.298 116 V C -0.607 175.515 176.094 0.047 0.000 1.028 116 V CA -0.809 61.508 62.300 0.029 0.000 0.860 116 V CB 1.585 33.540 31.823 0.220 0.000 0.991 116 V HN 0.812 nan 8.190 nan 0.000 0.427 117 M N 4.126 123.789 119.600 0.105 0.000 2.190 117 M HA 0.780 5.262 4.480 0.004 0.000 0.312 117 M C -0.089 176.303 176.300 0.152 0.000 0.990 117 M CA -0.212 55.146 55.300 0.097 0.000 0.927 117 M CB 1.564 34.190 32.600 0.044 0.000 1.571 117 M HN 0.787 nan 8.290 nan 0.000 0.427 118 G N 2.693 111.591 108.800 0.163 0.000 2.478 118 G HA2 0.686 4.648 3.960 0.004 0.000 0.317 118 G HA3 0.686 4.648 3.960 0.004 0.000 0.317 118 G C -1.065 173.978 174.900 0.238 0.000 1.259 118 G CA -0.458 44.783 45.100 0.234 0.000 0.933 118 G HN 0.716 nan 8.290 nan 0.000 0.478 119 T N -1.102 113.590 114.554 0.230 0.000 2.909 119 T HA 0.641 4.993 4.350 0.004 0.000 0.299 119 T C 0.778 175.514 174.700 0.060 0.000 1.073 119 T CA 0.082 62.274 62.100 0.154 0.000 0.999 119 T CB 1.799 70.714 68.868 0.077 0.000 1.098 119 T HN 2.093 nan 8.240 nan 0.000 0.477 120 G N 0.693 109.548 108.800 0.091 0.000 2.136 120 G HA2 -0.196 3.767 3.960 0.004 0.000 0.242 120 G HA3 -0.196 3.767 3.960 0.004 0.000 0.242 120 G C -0.228 174.651 174.900 -0.035 0.000 0.989 120 G CA -0.484 44.619 45.100 0.006 0.000 0.682 120 G HN 0.750 nan 8.290 nan 0.000 0.522 121 F N 2.662 122.677 119.950 0.108 0.000 2.472 121 F HA 0.408 4.937 4.527 0.004 0.000 0.364 121 F C -0.715 175.217 175.800 0.219 0.000 1.090 121 F CA -1.849 56.224 58.000 0.121 0.000 1.188 121 F CB 0.852 39.853 39.000 0.002 0.000 1.105 121 F HN -0.054 nan 8.300 nan 0.000 0.536 122 P HA 0.001 nan 4.420 nan 0.000 0.274 122 P C 0.527 178.021 177.300 0.323 0.000 1.237 122 P CA -0.226 63.018 63.100 0.241 0.000 0.793 122 P CB 0.850 32.643 31.700 0.155 0.000 0.977 123 E N 1.110 121.413 120.200 0.172 0.000 2.171 123 E HA -0.250 4.102 4.350 0.004 0.000 0.197 123 E C 0.752 177.449 176.600 0.162 0.000 0.997 123 E CA 1.609 58.058 56.400 0.082 0.000 0.810 123 E CB -0.193 29.506 29.700 -0.001 0.000 0.738 123 E HN 0.461 nan 8.360 nan 0.000 0.467 124 D N 0.283 120.774 120.400 0.150 0.000 2.325 124 D HA -0.030 4.612 4.640 0.004 0.000 0.234 124 D C 0.147 176.524 176.300 0.128 0.000 1.122 124 D CA -0.052 54.022 54.000 0.122 0.000 0.850 124 D CB 0.006 40.851 40.800 0.074 0.000 0.921 124 D HN -0.026 nan 8.370 nan 0.000 0.513 125 S N -0.005 115.823 115.700 0.212 0.000 2.564 125 S HA 0.131 4.603 4.470 0.004 0.000 0.278 125 S C 1.809 176.333 174.600 -0.127 0.000 1.333 125 S CA -0.266 57.971 58.200 0.061 0.000 1.048 125 S CB 1.077 64.338 63.200 0.100 0.000 0.900 125 S HN 0.140 nan 8.310 nan 0.000 0.505 126 V N 5.313 125.023 119.914 -0.341 0.000 2.439 126 V HA -0.225 3.897 4.120 0.004 0.000 0.253 126 V C 2.054 177.863 176.094 -0.476 0.000 1.074 126 V CA 2.231 64.263 62.300 -0.447 0.000 1.076 126 V CB -1.721 29.725 31.823 -0.629 0.000 0.664 126 V HN 0.948 nan 8.190 nan 0.000 0.461 127 I N -2.833 117.361 120.570 -0.627 0.000 2.567 127 I HA -0.119 4.053 4.170 0.004 0.000 0.257 127 I C 1.947 177.721 176.117 -0.572 0.000 1.184 127 I CA 1.750 62.654 61.300 -0.659 0.000 1.451 127 I CB -0.557 36.887 38.000 -0.927 0.000 1.089 127 I HN 0.209 nan 8.210 nan 0.000 0.441 128 F N 2.137 122.008 119.950 -0.132 0.000 2.732 128 F HA 0.219 4.748 4.527 0.003 0.000 0.303 128 F C 1.407 177.162 175.800 -0.076 0.000 1.110 128 F CA 0.027 57.982 58.000 -0.075 0.000 1.355 128 F CB -0.799 38.176 39.000 -0.042 0.000 1.081 128 F HN 0.193 nan 8.300 nan 0.000 0.565 129 T N -3.480 111.071 114.554 -0.005 0.000 2.870 129 T HA 0.325 4.677 4.350 0.004 0.000 0.277 129 T C 0.373 175.046 174.700 -0.046 0.000 1.000 129 T CA -0.487 61.602 62.100 -0.020 0.000 0.982 129 T CB 1.630 70.468 68.868 -0.050 0.000 1.249 129 T HN 0.041 nan 8.240 nan 0.000 0.589 130 D N -1.362 119.015 120.400 -0.039 0.000 2.427 130 D HA 0.172 4.814 4.640 0.004 0.000 0.224 130 D C 0.987 177.244 176.300 -0.073 0.000 1.157 130 D CA -0.405 53.571 54.000 -0.039 0.000 0.828 130 D CB -0.063 40.732 40.800 -0.009 0.000 0.974 130 D HN 0.608 nan 8.370 nan 0.000 0.498 131 K N 0.086 120.425 120.400 -0.102 0.000 2.148 131 K HA 0.066 4.388 4.320 0.004 0.000 0.204 131 K C 0.729 177.233 176.600 -0.161 0.000 1.050 131 K CA 0.465 56.683 56.287 -0.115 0.000 0.942 131 K CB 0.084 32.520 32.500 -0.107 0.000 0.724 131 K HN 0.251 nan 8.250 nan 0.000 0.446 132 I N 2.377 122.808 120.570 -0.232 0.000 2.587 132 I HA -0.081 4.091 4.170 0.004 0.000 0.284 132 I C 1.299 177.127 176.117 -0.483 0.000 1.134 132 I CA 0.155 61.253 61.300 -0.338 0.000 1.410 132 I CB 0.574 38.293 38.000 -0.468 0.000 1.392 132 I HN 0.168 nan 8.210 nan 0.000 0.545 133 I N 4.204 124.559 120.570 -0.359 0.000 4.070 133 I HA 0.296 4.468 4.170 0.004 0.000 0.328 133 I C 0.578 176.479 176.117 -0.360 0.000 1.298 133 I CA -0.092 60.994 61.300 -0.357 0.000 1.173 133 I CB 0.053 37.970 38.000 -0.138 0.000 1.051 133 I HN 0.605 nan 8.210 nan 0.000 0.409 134 R N -0.149 120.191 120.500 -0.266 0.000 2.709 134 R HA 0.510 4.853 4.340 0.004 0.000 0.270 134 R C -1.438 175.001 176.300 0.232 0.000 1.038 134 R CA -0.653 55.480 56.100 0.056 0.000 0.872 134 R CB 0.609 30.973 30.300 0.107 0.000 1.259 134 R HN -0.075 nan 8.270 nan 0.000 0.473 135 S N 1.320 117.218 115.700 0.331 0.000 2.565 135 S HA 0.312 4.784 4.470 0.004 0.000 0.274 135 S C -0.328 174.288 174.600 0.026 0.000 1.309 135 S CA -0.757 57.498 58.200 0.091 0.000 1.043 135 S CB 0.626 63.858 63.200 0.054 0.000 0.939 135 S HN 0.434 nan 8.310 nan 0.000 0.504 136 N N 1.196 119.863 118.700 -0.056 0.000 2.458 136 N HA 0.481 5.223 4.740 0.004 0.000 0.271 136 N C 0.063 175.539 175.510 -0.057 0.000 1.210 136 N CA -0.488 52.566 53.050 0.006 0.000 0.978 136 N CB 0.770 39.301 38.487 0.074 0.000 1.206 136 N HN 0.710 nan 8.380 nan 0.000 0.536 137 A N 0.130 122.929 122.820 -0.035 0.000 2.507 137 A HA 0.381 4.703 4.320 0.004 0.000 0.235 137 A C 0.502 177.993 177.584 -0.156 0.000 1.070 137 A CA 0.244 52.196 52.037 -0.142 0.000 0.768 137 A CB -0.301 18.688 19.000 -0.020 0.000 1.011 137 A HN 0.717 nan 8.150 nan 0.000 0.502 138 T N -2.018 112.356 114.554 -0.300 0.000 2.883 138 T HA 0.648 5.000 4.350 0.004 0.000 0.296 138 T C -0.934 173.660 174.700 -0.177 0.000 1.117 138 T CA -0.722 61.254 62.100 -0.206 0.000 1.006 138 T CB 1.459 70.118 68.868 -0.348 0.000 1.191 138 T HN 0.854 nan 8.240 nan 0.000 0.508 139 V N 1.222 121.122 119.914 -0.023 0.000 2.482 139 V HA 0.470 4.593 4.120 0.004 0.000 0.295 139 V C -0.236 175.913 176.094 0.092 0.000 1.026 139 V CA -0.758 61.588 62.300 0.077 0.000 0.856 139 V CB 1.370 33.330 31.823 0.228 0.000 1.001 139 V HN 1.051 nan 8.190 nan 0.000 0.424 140 E N 3.914 124.112 120.200 -0.004 0.000 2.259 140 E HA 0.219 4.571 4.350 0.004 0.000 0.281 140 E C -0.581 176.132 176.600 0.189 0.000 1.027 140 E CA -0.605 55.861 56.400 0.112 0.000 0.838 140 E CB 0.678 30.340 29.700 -0.063 0.000 1.066 140 E HN 0.777 nan 8.360 nan 0.000 0.401 141 H N 6.161 125.332 119.070 0.168 0.000 2.742 141 H HA 0.239 4.797 4.556 0.004 0.000 0.302 141 H C -1.183 174.145 175.328 -0.001 0.000 1.069 141 H CA -0.083 55.996 56.048 0.051 0.000 1.446 141 H CB 0.173 30.027 29.762 0.154 0.000 1.462 141 H HN 0.473 nan 8.280 nan 0.000 0.499 142 L N 7.482 128.592 121.223 -0.188 0.000 2.341 142 L HA 0.320 4.662 4.340 0.004 0.000 0.278 142 L C -0.130 176.682 176.870 -0.096 0.000 1.005 142 L CA -0.711 54.096 54.840 -0.056 0.000 0.818 142 L CB 1.600 43.623 42.059 -0.060 0.000 1.259 142 L HN 0.726 nan 8.230 nan 0.000 0.418 143 H N 1.943 120.973 119.070 -0.067 0.000 3.046 143 H HA 0.549 5.107 4.556 0.004 0.000 0.361 143 H C -3.230 172.083 175.328 -0.025 0.000 1.235 143 H CA -2.504 53.495 56.048 -0.081 0.000 1.146 143 H CB 2.023 31.755 29.762 -0.050 0.000 1.859 143 H HN 0.200 nan 8.280 nan 0.000 0.548 144 P HA 0.174 nan 4.420 nan 0.000 0.277 144 P C -0.168 177.067 177.300 -0.109 0.000 1.240 144 P CA -0.600 62.423 63.100 -0.128 0.000 0.798 144 P CB 0.650 32.300 31.700 -0.083 0.000 0.979 145 M N 1.880 121.436 119.600 -0.073 0.000 2.131 145 M HA 0.361 4.844 4.480 0.004 0.000 0.345 145 M C 0.906 177.235 176.300 0.048 0.000 1.060 145 M CA -0.656 54.659 55.300 0.024 0.000 1.011 145 M CB -0.299 32.358 32.600 0.096 0.000 1.328 145 M HN 0.693 nan 8.290 nan 0.000 0.396 146 G N 3.130 111.952 108.800 0.035 0.000 2.668 146 G HA2 -0.266 3.696 3.960 0.004 0.000 0.266 146 G HA3 -0.266 3.696 3.960 0.004 0.000 0.266 146 G C 0.378 175.275 174.900 -0.005 0.000 1.328 146 G CA 0.128 45.242 45.100 0.023 0.000 0.911 146 G HN 0.587 nan 8.290 nan 0.000 0.567 147 D N 0.322 120.718 120.400 -0.007 0.000 2.277 147 D HA 0.017 4.659 4.640 0.004 0.000 0.208 147 D C 1.884 178.146 176.300 -0.065 0.000 0.962 147 D CA 1.251 55.222 54.000 -0.048 0.000 0.865 147 D CB -0.041 40.740 40.800 -0.032 0.000 0.939 147 D HN 0.371 nan 8.370 nan 0.000 0.510 148 N N -0.134 118.574 118.700 0.013 0.000 2.197 148 N HA 0.133 4.875 4.740 0.004 0.000 0.228 148 N C -1.304 174.313 175.510 0.178 0.000 1.212 148 N CA -0.185 52.891 53.050 0.043 0.000 0.883 148 N CB 1.167 39.693 38.487 0.064 0.000 1.107 148 N HN -0.018 nan 8.380 nan 0.000 0.519 149 D N -0.024 120.457 120.400 0.135 0.000 2.896 149 D HA 0.385 5.027 4.640 0.004 0.000 0.241 149 D C -0.947 175.347 176.300 -0.010 0.000 1.188 149 D CA -0.361 53.735 54.000 0.160 0.000 0.879 149 D CB 2.168 43.135 40.800 0.278 0.000 1.553 149 D HN -0.118 nan 8.370 nan 0.000 0.515 150 L N 1.622 122.827 121.223 -0.029 0.000 2.329 150 L HA 0.509 4.851 4.340 0.004 0.000 0.279 150 L C -0.602 176.159 176.870 -0.182 0.000 1.014 150 L CA -0.770 54.016 54.840 -0.091 0.000 0.814 150 L CB 1.663 43.757 42.059 0.059 0.000 1.257 150 L HN 0.335 nan 8.230 nan 0.000 0.424 151 D N 1.270 121.558 120.400 -0.187 0.000 2.256 151 D HA 0.561 5.203 4.640 0.004 0.000 0.240 151 D C -0.216 176.112 176.300 0.046 0.000 1.062 151 D CA 0.045 54.000 54.000 -0.075 0.000 0.832 151 D CB 1.886 42.594 40.800 -0.153 0.000 1.135 151 D HN 0.586 nan 8.370 nan 0.000 0.484 152 G N 0.836 109.711 108.800 0.124 0.000 2.448 152 G HA2 0.547 4.510 3.960 0.004 0.000 0.324 152 G HA3 0.547 4.510 3.960 0.004 0.000 0.324 152 G C -1.049 173.953 174.900 0.169 0.000 1.203 152 G CA -0.510 44.703 45.100 0.188 0.000 0.954 152 G HN 0.357 nan 8.290 nan 0.000 0.480 153 S N -0.156 115.668 115.700 0.207 0.000 2.546 153 S HA 0.813 5.285 4.470 0.004 0.000 0.272 153 S C -1.301 173.439 174.600 0.232 0.000 1.140 153 S CA -0.735 57.526 58.200 0.102 0.000 0.920 153 S CB 0.717 63.941 63.200 0.040 0.000 1.083 153 S HN 1.074 nan 8.310 nan 0.000 0.476 154 F N -0.097 119.868 119.950 0.027 0.000 2.668 154 F HA 0.711 5.241 4.527 0.004 0.000 0.309 154 F C -0.548 175.235 175.800 -0.029 0.000 1.117 154 F CA -0.859 57.148 58.000 0.011 0.000 0.951 154 F CB 0.940 39.945 39.000 0.009 0.000 1.323 154 F HN 0.312 nan 8.300 nan 0.000 0.451 155 T N 1.902 116.535 114.554 0.132 0.000 2.882 155 T HA 0.590 4.943 4.350 0.004 0.000 0.287 155 T C -0.871 173.910 174.700 0.134 0.000 0.992 155 T CA -0.520 61.595 62.100 0.025 0.000 1.076 155 T CB 1.118 69.985 68.868 -0.002 0.000 0.961 155 T HN 0.779 nan 8.240 nan 0.000 0.490 156 R N 1.780 122.288 120.500 0.014 0.000 2.514 156 R HA 0.518 4.860 4.340 0.004 0.000 0.296 156 R C -0.546 175.670 176.300 -0.141 0.000 1.012 156 R CA -0.544 55.553 56.100 -0.005 0.000 0.897 156 R CB 1.122 31.443 30.300 0.035 0.000 1.184 156 R HN 0.825 nan 8.270 nan 0.000 0.440 157 T N 0.353 114.824 114.554 -0.138 0.000 2.940 157 T HA 0.619 4.971 4.350 0.004 0.000 0.288 157 T C -0.496 174.099 174.700 -0.175 0.000 1.033 157 T CA -0.583 61.486 62.100 -0.051 0.000 1.033 157 T CB 0.997 69.913 68.868 0.080 0.000 1.079 157 T HN 0.232 nan 8.240 nan 0.000 0.496 158 F N 0.493 120.575 119.950 0.221 0.000 2.492 158 F HA 0.613 5.142 4.527 0.003 0.000 0.327 158 F C 0.804 176.705 175.800 0.169 0.000 1.079 158 F CA -0.916 57.194 58.000 0.185 0.000 0.967 158 F CB 2.145 41.259 39.000 0.191 0.000 1.169 158 F HN 0.555 nan 8.300 nan 0.000 0.472 159 S N 2.726 118.554 115.700 0.213 0.000 2.554 159 S HA 0.660 5.133 4.470 0.004 0.000 0.278 159 S C -0.388 174.190 174.600 -0.037 0.000 1.242 159 S CA -0.672 57.511 58.200 -0.028 0.000 1.051 159 S CB 0.613 63.767 63.200 -0.076 0.000 0.986 159 S HN 0.353 nan 8.310 nan 0.000 0.502 160 L N 2.348 123.509 121.223 -0.103 0.000 2.334 160 L HA 0.532 4.874 4.340 0.004 0.000 0.270 160 L C 1.757 178.567 176.870 -0.100 0.000 1.018 160 L CA -0.905 53.882 54.840 -0.089 0.000 0.811 160 L CB 0.778 42.802 42.059 -0.058 0.000 1.271 160 L HN 0.641 nan 8.230 nan 0.000 0.443 161 R N 0.969 121.418 120.500 -0.086 0.000 2.117 161 R HA -0.204 4.138 4.340 0.004 0.000 0.243 161 R C 1.534 177.800 176.300 -0.058 0.000 1.143 161 R CA 2.214 58.273 56.100 -0.067 0.000 0.968 161 R CB -0.081 30.186 30.300 -0.056 0.000 0.863 161 R HN 0.890 nan 8.270 nan 0.000 0.444 162 D N -1.629 118.738 120.400 -0.056 0.000 2.371 162 D HA -0.029 4.613 4.640 0.004 0.000 0.221 162 D C 1.129 177.396 176.300 -0.056 0.000 0.986 162 D CA 1.207 55.180 54.000 -0.045 0.000 0.899 162 D CB 0.187 40.968 40.800 -0.031 0.000 0.902 162 D HN 0.453 nan 8.370 nan 0.000 0.530 163 G N -0.645 108.099 108.800 -0.093 0.000 2.213 163 G HA2 -0.182 3.780 3.960 0.004 0.000 0.236 163 G HA3 -0.182 3.780 3.960 0.004 0.000 0.236 163 G C 0.724 175.506 174.900 -0.197 0.000 0.991 163 G CA 0.265 45.287 45.100 -0.130 0.000 0.629 163 G HN 0.788 nan 8.290 nan 0.000 0.517 164 G N -0.873 107.845 108.800 -0.137 0.000 2.570 164 G HA2 0.539 4.501 3.960 0.004 0.000 0.276 164 G HA3 0.539 4.501 3.960 0.004 0.000 0.276 164 G C -0.504 174.252 174.900 -0.239 0.000 1.346 164 G CA -0.305 44.743 45.100 -0.086 0.000 1.034 164 G HN 0.446 nan 8.290 nan 0.000 0.512 165 Y N -2.366 118.004 120.300 0.117 0.000 2.545 165 Y HA 0.449 5.000 4.550 0.003 0.000 0.348 165 Y C -1.070 174.991 175.900 0.268 0.000 1.002 165 Y CA -0.743 57.458 58.100 0.168 0.000 1.039 165 Y CB 2.442 40.977 38.460 0.126 0.000 1.271 165 Y HN 0.514 nan 8.280 nan 0.000 0.467 166 Y N 2.346 122.859 120.300 0.354 0.000 2.328 166 Y HA 0.655 5.207 4.550 0.003 0.000 0.336 166 Y C -0.607 175.535 175.900 0.403 0.000 0.960 166 Y CA -1.287 57.014 58.100 0.334 0.000 1.134 166 Y CB 1.062 39.695 38.460 0.289 0.000 1.166 166 Y HN 0.608 nan 8.280 nan 0.000 0.464 167 S N 2.903 118.618 115.700 0.024 0.000 2.726 167 S HA 0.953 5.426 4.470 0.004 0.000 0.308 167 S C -0.753 173.678 174.600 -0.282 0.000 1.115 167 S CA -0.633 57.508 58.200 -0.099 0.000 0.965 167 S CB 1.678 64.841 63.200 -0.061 0.000 1.145 167 S HN 0.806 nan 8.310 nan 0.000 0.532 168 S N -0.973 114.544 115.700 -0.305 0.000 2.565 168 S HA 0.732 5.205 4.470 0.004 0.000 0.269 168 S C -1.030 173.367 174.600 -0.338 0.000 1.153 168 S CA -0.832 57.069 58.200 -0.499 0.000 0.835 168 S CB 0.865 63.448 63.200 -1.028 0.000 1.122 168 S HN 1.670 nan 8.310 nan 0.000 0.462 169 V N -1.011 118.701 119.914 -0.338 0.000 2.656 169 V HA 0.944 5.066 4.120 0.004 0.000 0.307 169 V C -0.890 174.992 176.094 -0.353 0.000 1.051 169 V CA -0.786 61.343 62.300 -0.285 0.000 0.893 169 V CB 1.301 33.013 31.823 -0.185 0.000 0.999 169 V HN 0.860 nan 8.190 nan 0.000 0.426 170 V N 3.496 123.115 119.914 -0.493 0.000 2.407 170 V HA 0.514 4.636 4.120 0.004 0.000 0.291 170 V C -0.920 174.918 176.094 -0.427 0.000 1.018 170 V CA -0.244 61.709 62.300 -0.578 0.000 0.842 170 V CB 1.453 32.566 31.823 -1.183 0.000 0.996 170 V HN 0.984 nan 8.190 nan 0.000 0.426 171 D N 2.926 123.205 120.400 -0.202 0.000 2.217 171 D HA 0.584 5.226 4.640 0.004 0.000 0.243 171 D C -0.445 175.852 176.300 -0.005 0.000 1.054 171 D CA -0.024 53.930 54.000 -0.077 0.000 0.838 171 D CB 2.247 43.027 40.800 -0.035 0.000 1.162 171 D HN 0.457 nan 8.370 nan 0.000 0.472 172 S N 0.951 116.691 115.700 0.068 0.000 2.526 172 S HA 0.377 4.849 4.470 0.004 0.000 0.293 172 S C -0.972 173.740 174.600 0.187 0.000 1.092 172 S CA -0.645 57.634 58.200 0.133 0.000 0.980 172 S CB 1.761 65.072 63.200 0.184 0.000 1.048 172 S HN 0.463 nan 8.310 nan 0.000 0.483 173 H N 1.543 120.679 119.070 0.111 0.000 2.658 173 H HA 0.600 5.159 4.556 0.004 0.000 0.337 173 H C -1.241 174.193 175.328 0.177 0.000 1.009 173 H CA -0.458 55.668 56.048 0.130 0.000 1.231 173 H CB 0.690 30.511 29.762 0.099 0.000 1.508 173 H HN 0.461 nan 8.280 nan 0.000 0.517 174 M N 4.184 123.646 119.600 -0.229 0.000 2.114 174 M HA 0.206 4.688 4.480 0.004 0.000 0.332 174 M C -1.119 175.174 176.300 -0.013 0.000 1.014 174 M CA -0.626 54.684 55.300 0.016 0.000 0.956 174 M CB 1.270 33.973 32.600 0.171 0.000 1.551 174 M HN 0.618 nan 8.290 nan 0.000 0.427 175 H N 2.787 121.880 119.070 0.038 0.000 2.488 175 H HA 0.539 5.097 4.556 0.004 0.000 0.322 175 H C -1.809 173.533 175.328 0.025 0.000 1.078 175 H CA -0.455 55.675 56.048 0.136 0.000 1.260 175 H CB 0.661 30.546 29.762 0.205 0.000 1.425 175 H HN 0.503 nan 8.280 nan 0.000 0.471 176 F N 4.668 124.304 119.950 -0.523 0.000 2.411 176 F HA 0.194 4.723 4.527 0.004 0.000 0.352 176 F C 1.522 177.046 175.800 -0.460 0.000 1.123 176 F CA -0.792 57.026 58.000 -0.304 0.000 1.044 176 F CB 1.588 40.486 39.000 -0.170 0.000 1.135 176 F HN 0.565 nan 8.300 nan 0.000 0.461 177 K N 1.214 121.565 120.400 -0.081 0.000 2.074 177 K HA -0.105 4.218 4.320 0.004 0.000 0.209 177 K C 0.308 176.934 176.600 0.044 0.000 1.048 177 K CA 1.415 57.710 56.287 0.013 0.000 0.926 177 K CB 0.090 32.631 32.500 0.069 0.000 0.713 177 K HN 0.532 nan 8.250 nan 0.000 0.444 178 S N -0.829 114.915 115.700 0.072 0.000 2.664 178 S HA 0.664 5.137 4.470 0.004 0.000 0.304 178 S C -1.064 173.554 174.600 0.031 0.000 1.099 178 S CA -0.665 57.563 58.200 0.047 0.000 1.003 178 S CB 1.671 64.888 63.200 0.028 0.000 1.092 178 S HN 0.443 nan 8.310 nan 0.000 0.525 179 A N 1.643 124.457 122.820 -0.009 0.000 2.555 179 A HA 0.283 4.605 4.320 0.004 0.000 0.233 179 A C 0.259 177.755 177.584 -0.147 0.000 1.060 179 A CA 0.015 52.009 52.037 -0.072 0.000 0.759 179 A CB -0.540 18.416 19.000 -0.073 0.000 0.995 179 A HN 0.745 nan 8.150 nan 0.000 0.506 180 I N 2.214 122.584 120.570 -0.333 0.000 2.892 180 I HA -0.052 4.121 4.170 0.004 0.000 0.287 180 I C 1.373 177.319 176.117 -0.285 0.000 1.205 180 I CA 0.029 60.993 61.300 -0.560 0.000 1.409 180 I CB 0.219 37.769 38.000 -0.749 0.000 1.367 180 I HN 0.690 nan 8.210 nan 0.000 0.597 181 H N 7.929 126.801 119.070 -0.330 0.000 3.195 181 H HA -0.048 4.510 4.556 0.004 0.000 0.302 181 H C -1.534 173.612 175.328 -0.304 0.000 0.950 181 H CA -0.657 55.162 56.048 -0.382 0.000 1.398 181 H CB 0.945 30.395 29.762 -0.519 0.000 1.377 181 H HN 0.343 nan 8.280 nan 0.000 0.572 182 P HA -0.187 nan 4.420 nan 0.000 0.220 182 P C 1.601 178.753 177.300 -0.247 0.000 1.148 182 P CA 1.534 64.404 63.100 -0.383 0.000 0.803 182 P CB 0.075 31.545 31.700 -0.383 0.000 0.782 183 S N -0.163 115.414 115.700 -0.205 0.000 2.392 183 S HA -0.174 4.299 4.470 0.004 0.000 0.232 183 S C 1.940 176.584 174.600 0.073 0.000 1.041 183 S CA 1.375 59.534 58.200 -0.069 0.000 1.026 183 S CB -1.204 62.030 63.200 0.058 0.000 0.845 183 S HN -0.059 nan 8.310 nan 0.000 0.465 184 I N 1.522 122.124 120.570 0.052 0.000 2.339 184 I HA 0.084 4.256 4.170 0.004 0.000 0.245 184 I C 2.560 178.645 176.117 -0.055 0.000 1.096 184 I CA 0.644 61.949 61.300 0.009 0.000 1.408 184 I CB -1.508 36.420 38.000 -0.120 0.000 1.092 184 I HN 0.324 nan 8.210 nan 0.000 0.423 185 L N 0.262 121.414 121.223 -0.119 0.000 2.127 185 L HA -0.224 4.118 4.340 0.004 0.000 0.211 185 L C 2.052 178.880 176.870 -0.069 0.000 1.089 185 L CA 1.532 56.304 54.840 -0.113 0.000 0.757 185 L CB -0.410 41.560 42.059 -0.148 0.000 0.899 185 L HN 0.410 nan 8.230 nan 0.000 0.434 186 Q N -1.400 118.363 119.800 -0.062 0.000 2.282 186 Q HA 0.001 4.343 4.340 0.004 0.000 0.206 186 Q C 1.510 177.508 176.000 -0.002 0.000 0.878 186 Q CA -0.208 55.567 55.803 -0.046 0.000 0.944 186 Q CB 0.264 28.955 28.738 -0.078 0.000 1.100 186 Q HN 0.475 nan 8.270 nan 0.000 0.509 187 N N 1.066 119.793 118.700 0.045 0.000 2.060 187 N HA -0.217 4.525 4.740 0.004 0.000 0.195 187 N C 1.253 176.788 175.510 0.041 0.000 1.028 187 N CA 1.325 54.437 53.050 0.103 0.000 0.861 187 N CB -0.116 38.447 38.487 0.127 0.000 1.029 187 N HN 0.408 nan 8.380 nan 0.000 0.428 188 G N -0.345 108.461 108.800 0.010 0.000 2.187 188 G HA2 -0.217 3.745 3.960 0.004 0.000 0.261 188 G HA3 -0.217 3.745 3.960 0.004 0.000 0.261 188 G C 0.122 175.015 174.900 -0.011 0.000 1.000 188 G CA 0.975 46.076 45.100 0.002 0.000 0.718 188 G HN 0.792 nan 8.290 nan 0.000 0.519 189 G N -1.033 107.745 108.800 -0.036 0.000 2.866 189 G HA2 0.831 4.793 3.960 0.004 0.000 0.289 189 G HA3 0.831 4.793 3.960 0.004 0.000 0.289 189 G C -2.761 172.021 174.900 -0.197 0.000 1.396 189 G CA -0.352 44.693 45.100 -0.091 0.000 0.848 189 G HN 0.250 nan 8.290 nan 0.000 0.515 190 P HA 0.360 nan 4.420 nan 0.000 0.272 190 P C -0.751 176.081 177.300 -0.779 0.000 1.230 190 P CA -0.182 62.488 63.100 -0.717 0.000 0.788 190 P CB 1.122 31.992 31.700 -1.383 0.000 0.949 191 M N 1.484 120.632 119.600 -0.753 0.000 2.508 191 M HA 0.499 4.981 4.480 0.004 0.000 0.327 191 M C -1.346 174.353 176.300 -1.002 0.000 1.160 191 M CA -0.655 54.207 55.300 -0.731 0.000 0.980 191 M CB 0.686 33.055 32.600 -0.386 0.000 1.693 191 M HN 0.129 nan 8.290 nan 0.000 0.452 192 F N 2.522 122.081 119.950 -0.651 0.000 2.450 192 F HA 0.751 5.280 4.527 0.004 0.000 0.332 192 F C 0.102 175.482 175.800 -0.700 0.000 1.093 192 F CA -0.795 56.759 58.000 -0.743 0.000 1.003 192 F CB 1.634 39.901 39.000 -1.222 0.000 1.151 192 F HN 0.647 nan 8.300 nan 0.000 0.474 193 A N 4.185 126.872 122.820 -0.221 0.000 2.293 193 A HA 0.498 4.820 4.320 0.004 0.000 0.312 193 A C -1.189 176.390 177.584 -0.008 0.000 1.309 193 A CA -0.496 51.439 52.037 -0.170 0.000 0.839 193 A CB -0.084 18.764 19.000 -0.253 0.000 1.155 193 A HN 0.687 nan 8.150 nan 0.000 0.501 194 F N 3.310 123.320 119.950 0.099 0.000 2.443 194 F HA 0.634 5.163 4.527 0.003 0.000 0.353 194 F C 0.447 176.272 175.800 0.041 0.000 1.101 194 F CA 0.276 58.367 58.000 0.151 0.000 1.226 194 F CB 0.618 39.791 39.000 0.287 0.000 1.140 194 F HN 0.573 nan 8.300 nan 0.000 0.557 195 R N 5.489 125.447 120.500 -0.904 0.000 2.584 195 R HA 0.556 4.899 4.340 0.004 0.000 0.276 195 R C -1.327 174.505 176.300 -0.780 0.000 1.046 195 R CA -1.180 54.534 56.100 -0.644 0.000 0.906 195 R CB 2.639 32.702 30.300 -0.395 0.000 1.215 195 R HN 0.848 nan 8.270 nan 0.000 0.449 196 R N -0.179 120.110 120.500 -0.352 0.000 2.764 196 R HA 0.742 5.085 4.340 0.004 0.000 0.270 196 R C -1.659 174.678 176.300 0.062 0.000 1.014 196 R CA -0.957 55.051 56.100 -0.154 0.000 0.904 196 R CB 1.769 32.061 30.300 -0.014 0.000 1.236 196 R HN 0.258 nan 8.270 nan 0.000 0.466 197 V N 0.562 120.529 119.914 0.090 0.000 2.841 197 V HA 0.424 4.546 4.120 0.004 0.000 0.310 197 V C -1.330 174.844 176.094 0.133 0.000 1.090 197 V CA -0.656 61.714 62.300 0.116 0.000 0.930 197 V CB 2.312 34.194 31.823 0.099 0.000 1.014 197 V HN 0.891 nan 8.190 nan 0.000 0.425 198 E N 3.225 123.499 120.200 0.123 0.000 2.183 198 E HA 0.639 4.991 4.350 0.004 0.000 0.271 198 E C -1.054 175.559 176.600 0.022 0.000 0.919 198 E CA -0.297 56.158 56.400 0.092 0.000 0.781 198 E CB 1.684 31.453 29.700 0.115 0.000 1.140 198 E HN 0.698 nan 8.360 nan 0.000 0.402 199 E N 2.491 122.671 120.200 -0.034 0.000 2.272 199 E HA 0.391 4.743 4.350 0.004 0.000 0.269 199 E C -1.456 174.978 176.600 -0.275 0.000 0.877 199 E CA -0.851 55.385 56.400 -0.272 0.000 0.755 199 E CB 1.752 31.201 29.700 -0.418 0.000 1.192 199 E HN 0.267 nan 8.360 nan 0.000 0.422 200 D N 1.851 122.032 120.400 -0.365 0.000 2.358 200 D HA 0.203 4.845 4.640 0.004 0.000 0.253 200 D C -1.456 174.758 176.300 -0.144 0.000 1.288 200 D CA -0.480 53.408 54.000 -0.186 0.000 0.950 200 D CB 0.310 41.076 40.800 -0.057 0.000 1.197 200 D HN 0.371 nan 8.370 nan 0.000 0.550 201 H N 0.438 119.438 119.070 -0.116 0.000 2.524 201 H HA 0.589 5.147 4.556 0.004 0.000 0.353 201 H C 0.303 175.578 175.328 -0.089 0.000 1.136 201 H CA -0.650 55.304 56.048 -0.157 0.000 1.193 201 H CB 1.909 31.464 29.762 -0.346 0.000 1.558 201 H HN 0.365 nan 8.280 nan 0.000 0.515 202 S N 1.076 116.808 115.700 0.053 0.000 2.776 202 S HA 0.266 4.738 4.470 0.004 0.000 0.306 202 S C 0.838 175.404 174.600 -0.056 0.000 1.114 202 S CA -0.835 57.368 58.200 0.006 0.000 0.973 202 S CB 1.345 64.543 63.200 -0.004 0.000 1.250 202 S HN 0.621 nan 8.310 nan 0.000 0.549 203 N N 0.473 119.130 118.700 -0.071 0.000 2.515 203 N HA -0.000 4.742 4.740 0.004 0.000 0.185 203 N C 0.936 176.357 175.510 -0.148 0.000 1.109 203 N CA 1.446 54.416 53.050 -0.132 0.000 0.903 203 N CB -0.016 38.399 38.487 -0.121 0.000 0.969 203 N HN 0.855 nan 8.380 nan 0.000 0.450 204 T N -3.411 111.084 114.554 -0.098 0.000 2.989 204 T HA 0.227 4.580 4.350 0.004 0.000 0.250 204 T C 0.501 175.163 174.700 -0.064 0.000 0.981 204 T CA -0.148 61.906 62.100 -0.078 0.000 0.980 204 T CB 0.650 69.489 68.868 -0.048 0.000 1.133 204 T HN -0.068 nan 8.240 nan 0.000 0.489 205 E N 1.021 121.190 120.200 -0.051 0.000 2.185 205 E HA 0.620 4.972 4.350 0.004 0.000 0.261 205 E C -1.803 174.792 176.600 -0.008 0.000 0.879 205 E CA -0.645 55.740 56.400 -0.025 0.000 0.756 205 E CB 1.959 31.655 29.700 -0.007 0.000 1.152 205 E HN 0.141 nan 8.360 nan 0.000 0.416 206 L N 1.700 122.919 121.223 -0.007 0.000 2.362 206 L HA 0.781 5.123 4.340 0.004 0.000 0.271 206 L C 0.022 176.975 176.870 0.138 0.000 1.002 206 L CA -0.452 54.408 54.840 0.034 0.000 0.818 206 L CB 2.296 44.192 42.059 -0.272 0.000 1.298 206 L HN 0.600 nan 8.230 nan 0.000 0.420 207 G N 2.629 111.601 108.800 0.287 0.000 2.761 207 G HA2 0.666 4.628 3.960 0.004 0.000 0.296 207 G HA3 0.666 4.628 3.960 0.004 0.000 0.296 207 G C -1.584 173.388 174.900 0.120 0.000 1.416 207 G CA -0.427 44.760 45.100 0.146 0.000 1.105 207 G HN 0.652 nan 8.290 nan 0.000 0.565 208 I N -0.766 119.866 120.570 0.104 0.000 2.785 208 I HA 0.873 5.046 4.170 0.004 0.000 0.302 208 I C -0.802 175.325 176.117 0.016 0.000 1.069 208 I CA -1.474 59.863 61.300 0.063 0.000 1.045 208 I CB 2.405 40.481 38.000 0.126 0.000 1.236 208 I HN 0.240 nan 8.210 nan 0.000 0.429 209 V N 2.799 122.715 119.914 0.003 0.000 2.547 209 V HA 0.503 4.626 4.120 0.004 0.000 0.299 209 V C -0.291 175.758 176.094 -0.075 0.000 1.040 209 V CA -0.398 61.862 62.300 -0.066 0.000 0.913 209 V CB 1.547 33.338 31.823 -0.054 0.000 0.992 209 V HN 0.890 nan 8.190 nan 0.000 0.449 210 E N 2.434 122.520 120.200 -0.190 0.000 2.248 210 E HA 0.544 4.896 4.350 0.004 0.000 0.267 210 E C -2.003 174.415 176.600 -0.305 0.000 0.877 210 E CA -0.586 55.743 56.400 -0.120 0.000 0.759 210 E CB 1.783 31.487 29.700 0.007 0.000 1.182 210 E HN 0.610 nan 8.360 nan 0.000 0.418 211 Y N 1.629 121.949 120.300 0.033 0.000 2.446 211 Y HA 0.370 4.922 4.550 0.004 0.000 0.338 211 Y C -0.111 175.725 175.900 -0.108 0.000 1.055 211 Y CA -0.626 57.466 58.100 -0.012 0.000 1.101 211 Y CB 2.051 40.589 38.460 0.130 0.000 1.221 211 Y HN 0.374 nan 8.280 nan 0.000 0.460 212 Q N 3.192 122.911 119.800 -0.136 0.000 2.285 212 Q HA 0.426 4.768 4.340 0.004 0.000 0.269 212 Q C -1.705 174.112 176.000 -0.306 0.000 1.030 212 Q CA -0.812 54.913 55.803 -0.130 0.000 0.788 212 Q CB 2.491 31.212 28.738 -0.028 0.000 1.266 212 Q HN 0.656 nan 8.270 nan 0.000 0.438 213 H N 0.749 119.958 119.070 0.231 0.000 3.108 213 H HA 0.447 5.005 4.556 0.004 0.000 0.329 213 H C -0.860 174.548 175.328 0.132 0.000 0.978 213 H CA -0.421 55.737 56.048 0.182 0.000 1.413 213 H CB 1.634 31.528 29.762 0.220 0.000 1.670 213 H HN 0.783 nan 8.280 nan 0.000 0.512 214 A N 3.551 126.323 122.820 -0.081 0.000 2.304 214 A HA 0.711 5.033 4.320 0.004 0.000 0.271 214 A C -0.529 177.007 177.584 -0.080 0.000 1.091 214 A CA -0.190 51.644 52.037 -0.338 0.000 0.812 214 A CB 0.125 18.404 19.000 -1.203 0.000 1.056 214 A HN 0.591 nan 8.150 nan 0.000 0.489 215 F N -1.914 117.916 119.950 -0.200 0.000 2.719 215 F HA 0.576 5.106 4.527 0.003 0.000 0.309 215 F C 0.103 175.862 175.800 -0.069 0.000 1.138 215 F CA -0.941 56.983 58.000 -0.126 0.000 0.943 215 F CB 1.372 40.339 39.000 -0.054 0.000 1.304 215 F HN 0.498 nan 8.300 nan 0.000 0.445 216 K N -0.133 120.292 120.400 0.042 0.000 2.214 216 K HA 0.146 4.468 4.320 0.004 0.000 0.201 216 K C 0.146 176.919 176.600 0.289 0.000 1.049 216 K CA 1.440 57.743 56.287 0.025 0.000 0.978 216 K CB 0.403 32.833 32.500 -0.117 0.000 0.842 216 K HN 0.887 nan 8.250 nan 0.000 0.474 217 T N -1.268 113.472 114.554 0.311 0.000 2.893 217 T HA 0.346 4.699 4.350 0.004 0.000 0.291 217 T C -2.124 172.655 174.700 0.133 0.000 1.028 217 T CA -1.680 60.566 62.100 0.243 0.000 0.995 217 T CB 2.078 71.002 68.868 0.093 0.000 1.051 217 T HN -0.122 nan 8.240 nan 0.000 0.470 218 P HA 0.082 nan 4.420 nan 0.000 0.227 218 P C 0.384 177.471 177.300 -0.353 0.000 1.161 218 P CA 0.198 62.955 63.100 -0.572 0.000 0.788 218 P CB 0.098 31.463 31.700 -0.558 0.000 0.822 219 D N 0.000 120.285 120.400 -0.192 0.000 6.856 219 D HA 0.000 4.642 4.640 0.004 0.000 0.175 219 D CA 0.000 53.905 54.000 -0.158 0.000 0.868 219 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683