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 3kit_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.969 176.300 -0.552 0.000 1.140 1 M CA 0.000 55.201 55.300 -0.166 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 K N 1.143 121.136 120.400 -0.677 0.000 2.168 2 K HA 0.642 4.962 4.320 -0.000 0.000 0.244 2 K C 0.813 176.864 176.600 -0.914 0.000 1.065 2 K CA 0.354 55.913 56.287 -1.214 0.000 0.808 2 K CB 0.266 32.349 32.500 -0.695 0.000 1.080 2 K HN 0.939 nan 8.250 nan 0.000 0.526 3 G N -0.017 108.385 108.800 -0.663 0.000 2.270 3 G HA2 0.346 4.306 3.960 -0.000 0.000 0.295 3 G HA3 0.346 4.306 3.960 -0.000 0.000 0.295 3 G C -1.797 173.159 174.900 0.093 0.000 1.732 3 G CA -0.834 44.197 45.100 -0.115 0.000 0.909 3 G HN 0.520 nan 8.290 nan 0.000 0.730 4 I N 1.791 122.460 120.570 0.164 0.000 2.865 4 I HA 0.675 4.845 4.170 -0.000 0.000 0.302 4 I C -0.557 175.648 176.117 0.146 0.000 1.140 4 I CA -1.525 59.885 61.300 0.184 0.000 1.021 4 I CB 1.985 40.104 38.000 0.197 0.000 1.233 4 I HN 0.507 nan 8.210 nan 0.000 0.427 5 L N 4.935 126.246 121.223 0.147 0.000 2.439 5 L HA 0.760 5.100 4.340 -0.000 0.000 0.261 5 L C 0.501 177.282 176.870 -0.148 0.000 1.153 5 L CA -0.238 54.594 54.840 -0.014 0.000 0.808 5 L CB 1.023 43.094 42.059 0.020 0.000 1.126 5 L HN 0.790 nan 8.230 nan 0.000 0.460 6 G N -0.012 108.475 108.800 -0.523 0.000 2.634 6 G HA2 0.521 4.481 3.960 -0.000 0.000 0.309 6 G HA3 0.521 4.481 3.960 -0.000 0.000 0.309 6 G C -1.986 172.542 174.900 -0.620 0.000 1.299 6 G CA -0.356 44.439 45.100 -0.510 0.000 0.798 6 G HN 0.468 nan 8.290 nan 0.000 0.490 7 V N -0.032 119.723 119.914 -0.265 0.000 2.697 7 V HA 0.630 4.750 4.120 -0.000 0.000 0.300 7 V C -0.465 175.595 176.094 -0.057 0.000 1.115 7 V CA -0.902 61.300 62.300 -0.164 0.000 0.912 7 V CB 1.498 33.273 31.823 -0.079 0.000 1.024 7 V HN 0.955 nan 8.190 nan 0.000 0.431 8 K N 4.380 124.744 120.400 -0.061 0.000 2.453 8 K HA 0.207 4.527 4.320 -0.000 0.000 0.280 8 K C 0.785 177.375 176.600 -0.017 0.000 1.045 8 K CA 0.824 57.088 56.287 -0.039 0.000 1.059 8 K CB 1.427 33.899 32.500 -0.047 0.000 0.901 8 K HN 0.953 nan 8.250 nan 0.000 0.475 9 V N 1.961 121.871 119.914 -0.007 0.000 2.949 9 V HA 0.412 4.532 4.120 -0.000 0.000 0.245 9 V C 0.594 176.685 176.094 -0.005 0.000 1.086 9 V CA 1.337 63.639 62.300 0.003 0.000 1.097 9 V CB -0.329 31.504 31.823 0.016 0.000 0.762 9 V HN 1.015 nan 8.190 nan 0.000 0.470 10 G N 0.447 109.239 108.800 -0.013 0.000 2.369 10 G HA2 0.358 4.318 3.960 -0.000 0.000 0.307 10 G HA3 0.358 4.318 3.960 -0.000 0.000 0.307 10 G C -1.094 173.793 174.900 -0.022 0.000 1.327 10 G CA -0.431 44.659 45.100 -0.017 0.000 0.963 10 G HN 1.155 nan 8.290 nan 0.000 0.590 11 M N -1.091 118.494 119.600 -0.025 0.000 2.618 11 M HA 0.948 5.428 4.480 -0.000 0.000 0.281 11 M C -0.091 176.187 176.300 -0.036 0.000 1.267 11 M CA -0.391 54.889 55.300 -0.033 0.000 0.845 11 M CB 2.340 34.917 32.600 -0.039 0.000 1.732 11 M HN 1.636 nan 8.290 nan 0.000 0.461 12 T N -1.628 112.898 114.554 -0.047 0.000 2.661 12 T HA 0.706 5.056 4.350 -0.000 0.000 0.305 12 T C -1.341 173.305 174.700 -0.089 0.000 1.441 12 T CA -1.269 60.796 62.100 -0.058 0.000 0.999 12 T CB 1.641 70.481 68.868 -0.046 0.000 1.650 12 T HN 1.121 nan 8.240 nan 0.000 0.489 13 R N 0.112 120.534 120.500 -0.129 0.000 2.892 13 R HA 0.925 5.265 4.340 -0.000 0.000 0.265 13 R C -0.231 175.901 176.300 -0.280 0.000 1.025 13 R CA -1.139 54.836 56.100 -0.208 0.000 0.982 13 R CB 1.580 31.723 30.300 -0.262 0.000 1.185 13 R HN 0.941 nan 8.270 nan 0.000 0.484 14 I N -2.861 117.500 120.570 -0.348 0.000 3.580 14 I HA 0.686 4.856 4.170 -0.000 0.000 0.296 14 I C -1.372 174.408 176.117 -0.560 0.000 1.146 14 I CA -1.497 59.611 61.300 -0.320 0.000 1.051 14 I CB 1.914 39.854 38.000 -0.101 0.000 1.364 14 I HN 0.464 nan 8.210 nan 0.000 0.482 15 F N 0.506 120.455 119.950 -0.002 0.000 2.547 15 F HA 0.631 5.157 4.527 -0.000 0.000 0.316 15 F C -0.284 175.515 175.800 -0.002 0.000 1.121 15 F CA -0.453 57.546 58.000 -0.002 0.000 0.911 15 F CB 1.997 40.996 39.000 -0.001 0.000 1.179 15 F HN 0.242 nan 8.300 nan 0.000 0.443 16 R N 2.329 122.936 120.500 0.178 0.000 2.513 16 R HA 0.361 4.701 4.340 -0.000 0.000 0.301 16 R C -0.606 175.750 176.300 0.093 0.000 0.968 16 R CA -0.584 55.577 56.100 0.103 0.000 0.872 16 R CB 1.800 32.131 30.300 0.053 0.000 1.177 16 R HN 0.803 nan 8.270 nan 0.000 0.444 17 D N 0.855 121.296 120.400 0.068 0.000 4.438 17 D HA -0.236 4.404 4.640 -0.000 0.000 0.158 17 D C -0.233 176.098 176.300 0.052 0.000 0.686 17 D CA 1.684 55.712 54.000 0.047 0.000 1.183 17 D CB -0.387 40.436 40.800 0.039 0.000 0.623 17 D HN 0.619 nan 8.370 nan 0.000 0.521 18 D N 0.568 121.005 120.400 0.061 0.000 2.837 18 D HA 0.208 4.848 4.640 -0.000 0.000 0.340 18 D C -0.573 175.793 176.300 0.111 0.000 1.451 18 D CA -0.072 53.962 54.000 0.057 0.000 0.798 18 D CB 0.474 41.286 40.800 0.020 0.000 1.169 18 D HN 0.403 nan 8.370 nan 0.000 0.449 19 R N -1.120 119.490 120.500 0.184 0.000 2.626 19 R HA 0.794 5.134 4.340 -0.000 0.000 0.274 19 R C -0.915 175.520 176.300 0.224 0.000 1.031 19 R CA -0.971 55.245 56.100 0.194 0.000 0.898 19 R CB 1.242 31.596 30.300 0.091 0.000 1.222 19 R HN -0.125 nan 8.270 nan 0.000 0.455 20 A N 2.221 125.127 122.820 0.142 0.000 2.401 20 A HA 0.476 4.796 4.320 -0.000 0.000 0.259 20 A C 0.249 177.728 177.584 -0.175 0.000 1.103 20 A CA -0.485 51.409 52.037 -0.239 0.000 0.789 20 A CB 0.520 19.367 19.000 -0.255 0.000 1.035 20 A HN 0.731 nan 8.150 nan 0.000 0.491 21 V N 1.162 120.931 119.914 -0.240 0.000 2.407 21 V HA 0.615 4.735 4.120 -0.000 0.000 0.291 21 V C -2.745 173.258 176.094 -0.152 0.000 1.018 21 V CA -2.419 59.796 62.300 -0.142 0.000 0.842 21 V CB 1.546 33.314 31.823 -0.093 0.000 0.996 21 V HN 0.756 nan 8.190 nan 0.000 0.426 22 P HA 0.319 nan 4.420 nan 0.000 0.271 22 P C -0.434 176.816 177.300 -0.083 0.000 1.226 22 P CA 0.171 63.211 63.100 -0.099 0.000 0.765 22 P CB 1.584 33.240 31.700 -0.074 0.000 0.835 23 V N 0.313 120.179 119.914 -0.081 0.000 2.789 23 V HA 0.706 4.826 4.120 -0.000 0.000 0.311 23 V C -0.474 175.586 176.094 -0.056 0.000 1.073 23 V CA -0.706 61.554 62.300 -0.067 0.000 0.921 23 V CB 1.857 33.641 31.823 -0.066 0.000 1.009 23 V HN 0.555 nan 8.190 nan 0.000 0.426 24 T N 3.405 117.928 114.554 -0.052 0.000 2.771 24 T HA 0.589 4.939 4.350 -0.000 0.000 0.281 24 T C -0.438 174.239 174.700 -0.039 0.000 0.982 24 T CA -0.350 61.723 62.100 -0.045 0.000 0.978 24 T CB 1.014 69.854 68.868 -0.047 0.000 0.930 24 T HN 0.970 nan 8.240 nan 0.000 0.447 25 V N 7.777 127.675 119.914 -0.028 0.000 2.405 25 V HA 0.346 4.466 4.120 -0.000 0.000 0.264 25 V C 0.426 176.515 176.094 -0.008 0.000 1.048 25 V CA -0.340 61.951 62.300 -0.015 0.000 0.966 25 V CB -0.248 31.571 31.823 -0.006 0.000 1.015 25 V HN 0.771 nan 8.190 nan 0.000 0.477 26 I N 5.547 126.115 120.570 -0.004 0.000 2.460 26 I HA 0.409 4.579 4.170 -0.000 0.000 0.298 26 I C -0.435 175.711 176.117 0.048 0.000 0.989 26 I CA -0.845 60.459 61.300 0.006 0.000 1.173 26 I CB 1.906 39.900 38.000 -0.010 0.000 1.338 26 I HN 0.414 nan 8.210 nan 0.000 0.456 27 L N 6.191 127.461 121.223 0.079 0.000 2.262 27 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 27 L C 0.000 177.027 176.870 0.261 0.000 1.035 27 L CA -0.086 54.844 54.840 0.150 0.000 0.820 27 L CB 0.987 43.147 42.059 0.167 0.000 1.204 27 L HN 0.674 nan 8.230 nan 0.000 0.424 28 A N 4.799 127.770 122.820 0.252 0.000 3.158 28 A HA 0.659 4.979 4.320 -0.000 0.000 0.319 28 A C 0.732 178.510 177.584 0.322 0.000 1.204 28 A CA -0.070 52.185 52.037 0.364 0.000 0.992 28 A CB -0.773 18.378 19.000 0.251 0.000 1.110 28 A HN 0.897 nan 8.150 nan 0.000 0.519 29 G N 1.497 110.458 108.800 0.267 0.000 2.760 29 G HA2 0.324 4.284 3.960 -0.000 0.000 0.236 29 G HA3 0.324 4.284 3.960 -0.000 0.000 0.236 29 G C -2.544 172.279 174.900 -0.127 0.000 1.243 29 G CA -0.673 44.343 45.100 -0.140 0.000 0.850 29 G HN 0.400 nan 8.290 nan 0.000 0.595 30 P HA 0.102 nan 4.420 nan 0.000 0.260 30 P C -0.317 176.927 177.300 -0.095 0.000 1.185 30 P CA 0.079 63.130 63.100 -0.082 0.000 0.763 30 P CB 0.320 31.970 31.700 -0.084 0.000 0.776 31 C N 7.953 127.247 119.300 -0.011 0.000 2.223 31 C HA 0.297 4.757 4.460 -0.000 0.000 0.324 31 C C -2.074 172.905 174.990 -0.018 0.000 1.196 31 C CA -1.618 57.412 59.018 0.020 0.000 1.628 31 C CB 0.306 28.114 27.740 0.114 0.000 2.229 31 C HN 0.473 nan 8.230 nan 0.000 0.486 32 P HA 0.051 nan 4.420 nan 0.000 0.280 32 P C 0.059 177.303 177.300 -0.094 0.000 1.300 32 P CA 0.105 63.166 63.100 -0.064 0.000 0.785 32 P CB 0.567 32.235 31.700 -0.052 0.000 0.874 33 V N 6.267 126.092 119.914 -0.148 0.000 2.382 33 V HA -0.036 4.084 4.120 -0.000 0.000 0.250 33 V C 1.326 177.221 176.094 -0.330 0.000 1.069 33 V CA 0.623 62.788 62.300 -0.226 0.000 1.130 33 V CB -0.326 31.326 31.823 -0.285 0.000 1.165 33 V HN 0.434 nan 8.190 nan 0.000 0.483 34 V N 4.556 124.332 119.914 -0.231 0.000 2.346 34 V HA 0.048 4.168 4.120 -0.000 0.000 0.244 34 V C 0.997 176.890 176.094 -0.334 0.000 1.037 34 V CA 1.765 63.931 62.300 -0.224 0.000 1.029 34 V CB -0.241 31.553 31.823 -0.048 0.000 0.663 34 V HN 0.921 nan 8.190 nan 0.000 0.454 35 Q N -0.358 119.314 119.800 -0.212 0.000 2.712 35 Q HA 0.641 4.981 4.340 -0.000 0.000 0.267 35 Q C -1.061 174.825 176.000 -0.191 0.000 1.062 35 Q CA -1.204 54.519 55.803 -0.134 0.000 0.888 35 Q CB 1.836 30.587 28.738 0.020 0.000 1.374 35 Q HN 0.558 nan 8.270 nan 0.000 0.498 36 R N 0.615 121.064 120.500 -0.085 0.000 2.508 36 R HA 0.372 4.712 4.340 -0.000 0.000 0.283 36 R C -1.334 174.913 176.300 -0.089 0.000 1.120 36 R CA -0.745 55.290 56.100 -0.109 0.000 0.958 36 R CB 1.430 31.668 30.300 -0.103 0.000 1.215 36 R HN 0.457 nan 8.270 nan 0.000 0.427 37 R N 1.265 121.659 120.500 -0.176 0.000 2.404 37 R HA 0.442 4.782 4.340 -0.000 0.000 0.291 37 R C -0.082 176.050 176.300 -0.280 0.000 1.025 37 R CA -0.426 55.496 56.100 -0.297 0.000 0.991 37 R CB 1.659 31.557 30.300 -0.671 0.000 1.053 37 R HN 0.759 nan 8.270 nan 0.000 0.479 38 T N -2.003 112.415 114.554 -0.226 0.000 2.912 38 T HA 0.351 4.701 4.350 -0.000 0.000 0.299 38 T C -2.030 172.601 174.700 -0.115 0.000 1.052 38 T CA -1.808 60.206 62.100 -0.143 0.000 0.996 38 T CB 2.648 71.475 68.868 -0.068 0.000 1.070 38 T HN 0.251 nan 8.240 nan 0.000 0.465 39 P HA -0.055 nan 4.420 nan 0.000 0.231 39 P C 0.742 178.044 177.300 0.002 0.000 1.158 39 P CA 0.864 63.956 63.100 -0.012 0.000 0.763 39 P CB 0.355 32.058 31.700 0.006 0.000 0.805 40 E N 0.962 121.155 120.200 -0.011 0.000 2.033 40 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 40 E C 1.966 178.571 176.600 0.007 0.000 0.979 40 E CA 1.085 57.485 56.400 0.001 0.000 0.802 40 E CB -0.123 29.575 29.700 -0.003 0.000 0.763 40 E HN 0.435 nan 8.360 nan 0.000 0.449 41 K N -0.581 119.820 120.400 0.002 0.000 2.360 41 K HA 0.140 4.460 4.320 -0.000 0.000 0.196 41 K C 0.712 177.327 176.600 0.025 0.000 1.049 41 K CA 0.412 56.707 56.287 0.014 0.000 1.049 41 K CB 0.727 33.236 32.500 0.015 0.000 0.881 41 K HN -0.079 nan 8.250 nan 0.000 0.542 42 D N 0.478 120.885 120.400 0.011 0.000 2.469 42 D HA 0.079 4.719 4.640 -0.000 0.000 0.240 42 D C 0.940 177.342 176.300 0.170 0.000 1.087 42 D CA 1.101 55.138 54.000 0.061 0.000 0.876 42 D CB 1.246 41.998 40.800 -0.081 0.000 1.160 42 D HN 0.398 nan 8.370 nan 0.000 0.497 43 G N 1.348 110.205 108.800 0.096 0.000 2.157 43 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.239 43 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.239 43 G C 0.569 175.614 174.900 0.240 0.000 0.982 43 G CA 0.815 46.007 45.100 0.152 0.000 0.650 43 G HN 0.455 nan 8.290 nan 0.000 0.527 44 Y N -2.821 117.490 120.300 0.018 0.000 2.617 44 Y HA 0.477 5.027 4.550 -0.000 0.000 0.280 44 Y C 0.587 176.501 175.900 0.023 0.000 1.005 44 Y CA 0.325 58.437 58.100 0.020 0.000 1.194 44 Y CB -0.149 38.323 38.460 0.020 0.000 1.405 44 Y HN 0.750 nan 8.280 nan 0.000 0.580 45 T N 1.599 115.962 114.554 -0.318 0.000 0.732 45 T HA 0.310 4.660 4.350 -0.000 0.000 0.754 45 T C -0.504 174.102 174.700 -0.156 0.000 0.989 45 T CA 0.798 62.783 62.100 -0.192 0.000 3.981 45 T CB -1.499 67.351 68.868 -0.029 0.000 2.250 45 T HN 1.658 nan 8.240 nan 0.000 0.392 46 A N 2.596 125.300 122.820 -0.193 0.000 2.594 46 A HA 0.708 5.028 4.320 -0.000 0.000 0.301 46 A C -0.916 176.614 177.584 -0.090 0.000 1.022 46 A CA -0.163 51.845 52.037 -0.048 0.000 0.738 46 A CB 1.271 20.326 19.000 0.091 0.000 1.263 46 A HN 1.669 nan 8.150 nan 0.000 0.409 47 V N 1.748 121.628 119.914 -0.057 0.000 2.547 47 V HA 0.758 4.878 4.120 -0.000 0.000 0.299 47 V C 0.010 176.072 176.094 -0.054 0.000 1.040 47 V CA -0.256 61.962 62.300 -0.137 0.000 0.913 47 V CB 1.571 33.201 31.823 -0.322 0.000 0.992 47 V HN 1.027 nan 8.190 nan 0.000 0.449 48 Q N 6.163 125.917 119.800 -0.076 0.000 2.425 48 Q HA 0.546 4.886 4.340 -0.000 0.000 0.254 48 Q C -1.468 174.504 176.000 -0.047 0.000 1.032 48 Q CA -0.627 55.160 55.803 -0.026 0.000 0.798 48 Q CB 1.180 29.912 28.738 -0.011 0.000 1.210 48 Q HN 0.821 nan 8.270 nan 0.000 0.491 49 L N 1.069 122.289 121.223 -0.005 0.000 2.352 49 L HA 0.926 5.266 4.340 -0.000 0.000 0.269 49 L C 0.456 177.357 176.870 0.051 0.000 1.034 49 L CA -1.164 53.679 54.840 0.004 0.000 0.806 49 L CB 1.129 43.210 42.059 0.038 0.000 1.244 49 L HN 0.521 nan 8.230 nan 0.000 0.447 50 G N -0.654 108.179 108.800 0.055 0.000 2.537 50 G HA2 0.649 4.609 3.960 -0.000 0.000 0.323 50 G HA3 0.649 4.609 3.960 -0.000 0.000 0.323 50 G C -1.579 173.419 174.900 0.163 0.000 1.207 50 G CA -0.360 44.795 45.100 0.092 0.000 0.976 50 G HN 0.525 nan 8.290 nan 0.000 0.487 51 F N -0.538 119.417 119.950 0.008 0.000 3.145 51 F HA 0.626 5.153 4.527 -0.000 0.000 0.324 51 F C 0.039 175.844 175.800 0.009 0.000 1.467 51 F CA -0.992 57.015 58.000 0.011 0.000 1.048 51 F CB 0.585 39.595 39.000 0.016 0.000 1.698 51 F HN 0.397 nan 8.300 nan 0.000 0.427 52 L N 3.455 124.694 121.223 0.027 0.000 4.236 52 L HA -0.198 4.142 4.340 -0.000 0.000 0.510 52 L C -2.077 174.767 176.870 -0.044 0.000 0.886 52 L CA -0.063 54.782 54.840 0.008 0.000 0.630 52 L CB -0.970 41.225 42.059 0.227 0.000 0.951 52 L HN 0.330 nan 8.230 nan 0.000 0.983 53 P HA -0.183 nan 4.420 nan 0.000 0.215 53 P C -0.422 176.861 177.300 -0.028 0.000 1.113 53 P CA 0.844 63.899 63.100 -0.075 0.000 0.888 53 P CB -0.070 31.578 31.700 -0.088 0.000 0.553 54 Q N 0.166 119.952 119.800 -0.024 0.000 2.531 54 Q HA -0.208 4.132 4.340 -0.000 0.000 0.388 54 Q C -0.544 175.456 176.000 0.002 0.000 1.458 54 Q CA 0.890 56.687 55.803 -0.009 0.000 1.035 54 Q CB -0.759 27.975 28.738 -0.007 0.000 1.266 54 Q HN 0.359 nan 8.270 nan 0.000 0.494 55 N N 1.113 119.816 118.700 0.004 0.000 5.024 55 N HA 0.100 4.840 4.740 -0.000 0.000 0.160 55 N C -2.908 172.606 175.510 0.007 0.000 1.071 55 N CA -0.899 52.156 53.050 0.009 0.000 1.071 55 N CB 1.176 39.670 38.487 0.012 0.000 1.562 55 N HN 0.435 nan 8.380 nan 0.000 0.985 56 P HA 0.015 nan 4.420 nan 0.000 0.232 56 P C -0.070 177.234 177.300 0.007 0.000 1.606 56 P CA 0.367 63.471 63.100 0.006 0.000 1.105 56 P CB -0.168 31.536 31.700 0.006 0.000 1.919 57 K N 1.302 121.707 120.400 0.008 0.000 2.905 57 K HA -0.257 4.063 4.320 -0.000 0.000 0.256 57 K C 0.482 177.089 176.600 0.010 0.000 1.008 57 K CA 0.844 57.136 56.287 0.009 0.000 0.752 57 K CB -1.455 31.049 32.500 0.008 0.000 1.216 57 K HN 0.308 nan 8.250 nan 0.000 0.479 58 R N -0.385 120.121 120.500 0.011 0.000 2.389 58 R HA 0.009 4.349 4.340 -0.000 0.000 0.210 58 R C 1.757 178.065 176.300 0.013 0.000 1.157 58 R CA 0.508 56.614 56.100 0.011 0.000 1.169 58 R CB -0.072 30.235 30.300 0.011 0.000 1.004 58 R HN 0.206 nan 8.270 nan 0.000 0.482 59 V N 1.832 121.754 119.914 0.014 0.000 2.244 59 V HA -0.349 3.771 4.120 -0.000 0.000 0.244 59 V C 1.137 177.240 176.094 0.015 0.000 1.042 59 V CA 2.735 65.045 62.300 0.016 0.000 1.006 59 V CB -0.295 31.539 31.823 0.019 0.000 0.641 59 V HN 0.822 nan 8.190 nan 0.000 0.446 60 N N -0.230 118.478 118.700 0.013 0.000 2.568 60 N HA -0.413 4.327 4.740 -0.000 0.000 0.218 60 N C 1.311 176.827 175.510 0.010 0.000 0.244 60 N CA 2.583 55.639 53.050 0.010 0.000 4.081 60 N CB -1.367 37.125 38.487 0.009 0.000 0.872 60 N HN 0.507 nan 8.380 nan 0.000 0.235 61 R N 0.261 120.768 120.500 0.011 0.000 2.243 61 R HA 0.347 4.687 4.340 -0.000 0.000 0.193 61 R C -1.530 174.777 176.300 0.013 0.000 0.933 61 R CA 0.398 56.504 56.100 0.009 0.000 1.105 61 R CB 0.024 30.328 30.300 0.007 0.000 1.169 61 R HN 0.508 nan 8.270 nan 0.000 0.599 62 P HA -0.001 nan 4.420 nan 0.000 0.255 62 P C 0.469 177.788 177.300 0.032 0.000 1.427 62 P CA 0.308 63.422 63.100 0.024 0.000 0.863 62 P CB 0.051 31.767 31.700 0.026 0.000 1.444 63 L N 0.201 121.440 121.223 0.027 0.000 2.740 63 L HA -0.064 4.276 4.340 -0.000 0.000 0.242 63 L C 1.306 178.203 176.870 0.045 0.000 1.175 63 L CA 0.406 55.265 54.840 0.031 0.000 0.859 63 L CB -0.370 41.703 42.059 0.023 0.000 0.992 63 L HN 0.004 nan 8.230 nan 0.000 0.454 64 K N 1.208 121.639 120.400 0.052 0.000 2.036 64 K HA -0.089 4.231 4.320 -0.000 0.000 0.246 64 K C 0.688 177.364 176.600 0.126 0.000 1.148 64 K CA 0.669 57.006 56.287 0.085 0.000 1.200 64 K CB -0.162 32.380 32.500 0.070 0.000 0.964 64 K HN 0.229 nan 8.250 nan 0.000 0.364 65 G N 2.342 111.209 108.800 0.112 0.000 3.314 65 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.238 65 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.238 65 G C 0.762 175.734 174.900 0.121 0.000 1.184 65 G CA -0.260 44.902 45.100 0.103 0.000 0.806 65 G HN 0.899 nan 8.290 nan 0.000 0.536 66 H N -0.386 118.710 119.070 0.043 0.000 2.562 66 H HA 0.107 4.663 4.556 -0.000 0.000 0.289 66 H C -0.762 174.547 175.328 -0.031 0.000 1.059 66 H CA 0.483 56.529 56.048 -0.004 0.000 1.203 66 H CB -0.375 29.399 29.762 0.020 0.000 1.346 66 H HN 0.178 nan 8.280 nan 0.000 0.611 67 F N -1.749 118.172 119.950 -0.047 0.000 2.615 67 F HA 0.449 4.976 4.527 -0.000 0.000 0.312 67 F C 0.906 176.675 175.800 -0.052 0.000 1.119 67 F CA -0.521 57.425 58.000 -0.091 0.000 0.979 67 F CB 0.471 39.440 39.000 -0.053 0.000 1.266 67 F HN 0.111 nan 8.300 nan 0.000 0.444 68 A N 4.033 127.031 122.820 0.296 0.000 2.831 68 A HA -0.314 4.006 4.320 -0.000 0.000 0.235 68 A C 1.286 178.930 177.584 0.100 0.000 1.043 68 A CA 2.201 54.333 52.037 0.158 0.000 1.093 68 A CB -0.990 18.117 19.000 0.177 0.000 0.585 68 A HN 0.756 nan 8.150 nan 0.000 0.469 69 K N 0.812 121.256 120.400 0.072 0.000 3.156 69 K HA 0.246 4.566 4.320 -0.000 0.000 0.276 69 K C 1.238 177.856 176.600 0.030 0.000 0.852 69 K CA 0.291 56.596 56.287 0.029 0.000 1.083 69 K CB -0.742 31.758 32.500 -0.001 0.000 1.018 69 K HN 0.584 nan 8.250 nan 0.000 0.444 70 A N 1.643 124.498 122.820 0.058 0.000 2.245 70 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 70 A C 1.436 179.038 177.584 0.031 0.000 1.171 70 A CA 0.736 52.807 52.037 0.058 0.000 0.688 70 A CB -0.771 18.275 19.000 0.076 0.000 0.781 70 A HN 0.545 nan 8.150 nan 0.000 0.479 71 G N 0.115 108.926 108.800 0.018 0.000 2.891 71 G HA2 0.085 4.045 3.960 -0.000 0.000 0.336 71 G HA3 0.085 4.045 3.960 -0.000 0.000 0.336 71 G C 0.348 175.251 174.900 0.005 0.000 0.202 71 G CA 0.351 45.454 45.100 0.006 0.000 1.222 71 G HN 1.073 nan 8.290 nan 0.000 0.344 72 V N 1.984 121.904 119.914 0.009 0.000 5.885 72 V HA -0.247 3.873 4.120 -0.000 0.000 0.155 72 V C 1.263 177.363 176.094 0.010 0.000 0.755 72 V CA 1.492 63.798 62.300 0.010 0.000 0.552 72 V CB -1.315 30.511 31.823 0.005 0.000 0.485 72 V HN 0.976 nan 8.190 nan 0.000 0.381 73 E N 5.384 125.595 120.200 0.018 0.000 2.696 73 E HA -0.040 4.310 4.350 -0.000 0.000 0.270 73 E C -1.952 174.661 176.600 0.022 0.000 0.958 73 E CA -0.645 55.768 56.400 0.021 0.000 0.964 73 E CB 0.068 29.787 29.700 0.031 0.000 0.948 73 E HN 0.508 nan 8.360 nan 0.000 0.472 74 P HA -0.166 nan 4.420 nan 0.000 0.257 74 P C 0.503 177.837 177.300 0.057 0.000 1.162 74 P CA 0.147 63.275 63.100 0.046 0.000 0.762 74 P CB 0.472 32.219 31.700 0.079 0.000 0.753 75 V N 5.263 125.210 119.914 0.055 0.000 2.223 75 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 75 V C 1.493 177.625 176.094 0.063 0.000 1.045 75 V CA 1.739 64.070 62.300 0.053 0.000 1.004 75 V CB -0.694 31.161 31.823 0.052 0.000 0.641 75 V HN 0.554 nan 8.190 nan 0.000 0.457 76 R N 0.695 121.249 120.500 0.090 0.000 4.559 76 R HA 0.142 4.482 4.340 -0.000 0.000 0.177 76 R C 0.271 176.624 176.300 0.088 0.000 1.875 76 R CA -0.234 55.914 56.100 0.079 0.000 1.509 76 R CB -0.740 29.608 30.300 0.080 0.000 1.395 76 R HN 0.329 nan 8.270 nan 0.000 0.830 77 I N -0.463 120.150 120.570 0.070 0.000 4.283 77 I HA -0.398 3.772 4.170 -0.000 0.000 0.113 77 I C 0.107 176.276 176.117 0.087 0.000 0.953 77 I CA 1.305 62.644 61.300 0.065 0.000 0.624 77 I CB -1.433 36.592 38.000 0.043 0.000 1.060 77 I HN 0.172 nan 8.210 nan 0.000 0.619 78 L N -0.880 120.383 121.223 0.067 0.000 2.466 78 L HA 0.871 5.211 4.340 -0.000 0.000 0.258 78 L C -0.469 176.433 176.870 0.053 0.000 0.973 78 L CA -0.814 54.069 54.840 0.071 0.000 0.826 78 L CB 1.733 43.827 42.059 0.058 0.000 1.372 78 L HN 0.545 nan 8.230 nan 0.000 0.409 79 R N -0.336 120.198 120.500 0.056 0.000 2.905 79 R HA 0.747 5.087 4.340 -0.000 0.000 0.260 79 R C -0.797 175.542 176.300 0.066 0.000 1.086 79 R CA -0.813 55.319 56.100 0.052 0.000 0.978 79 R CB 1.361 31.685 30.300 0.040 0.000 1.215 79 R HN 0.776 nan 8.270 nan 0.000 0.480 80 E N 0.305 120.552 120.200 0.078 0.000 2.254 80 E HA 0.348 4.698 4.350 -0.000 0.000 0.261 80 E C 0.085 176.760 176.600 0.124 0.000 1.051 80 E CA -0.525 55.936 56.400 0.102 0.000 0.902 80 E CB 0.949 30.732 29.700 0.139 0.000 1.168 80 E HN 0.281 nan 8.360 nan 0.000 0.423 81 I N 1.560 122.227 120.570 0.162 0.000 3.966 81 I HA 0.157 4.327 4.170 -0.000 0.000 0.324 81 I C 0.477 176.718 176.117 0.206 0.000 1.517 81 I CA -0.084 61.341 61.300 0.208 0.000 1.117 81 I CB -0.505 37.724 38.000 0.382 0.000 1.190 81 I HN 0.530 nan 8.210 nan 0.000 0.466 82 R N 2.150 122.766 120.500 0.193 0.000 3.772 82 R HA -0.276 4.064 4.340 -0.000 0.000 0.499 82 R C -0.567 175.845 176.300 0.186 0.000 0.241 82 R CA 1.562 57.783 56.100 0.201 0.000 1.562 82 R CB -1.210 29.181 30.300 0.153 0.000 0.987 82 R HN 0.230 nan 8.270 nan 0.000 0.571 83 D N 1.117 121.612 120.400 0.159 0.000 2.512 83 D HA 0.154 4.794 4.640 -0.000 0.000 0.283 83 D C -0.246 176.187 176.300 0.221 0.000 1.456 83 D CA 1.313 55.397 54.000 0.141 0.000 1.224 83 D CB -0.966 39.895 40.800 0.103 0.000 1.140 83 D HN 0.329 nan 8.370 nan 0.000 0.553 84 F N 2.135 122.085 119.950 -0.000 0.000 3.055 84 F HA 0.133 4.660 4.527 -0.000 0.000 0.358 84 F C -1.398 174.384 175.800 -0.030 0.000 1.262 84 F CA -0.936 57.056 58.000 -0.013 0.000 1.172 84 F CB 1.064 40.060 39.000 -0.007 0.000 1.503 84 F HN -0.092 nan 8.300 nan 0.000 0.621 85 N N 8.018 126.689 118.700 -0.049 0.000 2.524 85 N HA 0.477 5.217 4.740 -0.000 0.000 0.261 85 N C -2.785 172.584 175.510 -0.235 0.000 0.998 85 N CA -1.157 51.750 53.050 -0.237 0.000 0.915 85 N CB 2.184 40.615 38.487 -0.093 0.000 1.187 85 N HN 0.434 nan 8.380 nan 0.000 0.507 86 P HA 0.359 nan 4.420 nan 0.000 0.328 86 P C -0.909 176.302 177.300 -0.147 0.000 1.288 86 P CA -0.355 62.605 63.100 -0.232 0.000 0.786 86 P CB 0.847 32.325 31.700 -0.369 0.000 1.388 87 E N -0.579 119.570 120.200 -0.086 0.000 2.053 87 E HA 0.309 4.659 4.350 -0.000 0.000 0.297 87 E C 0.771 177.317 176.600 -0.090 0.000 1.173 87 E CA -0.578 55.783 56.400 -0.065 0.000 1.219 87 E CB -1.401 28.278 29.700 -0.036 0.000 1.103 87 E HN 0.551 nan 8.360 nan 0.000 0.476 88 G N 2.975 111.702 108.800 -0.122 0.000 2.829 88 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.315 88 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.315 88 G C -0.389 174.445 174.900 -0.109 0.000 0.382 88 G CA 0.774 45.786 45.100 -0.146 0.000 1.311 88 G HN 0.677 nan 8.290 nan 0.000 0.251 89 D N 0.442 120.774 120.400 -0.112 0.000 2.676 89 D HA 0.186 4.826 4.640 -0.000 0.000 0.170 89 D C 0.016 176.275 176.300 -0.069 0.000 1.202 89 D CA 0.225 54.179 54.000 -0.077 0.000 1.364 89 D CB -0.624 40.150 40.800 -0.044 0.000 1.411 89 D HN 0.383 nan 8.370 nan 0.000 0.664 90 T N 0.559 115.067 114.554 -0.077 0.000 0.673 90 T HA -0.119 4.231 4.350 -0.000 0.000 0.759 90 T C -0.055 174.622 174.700 -0.039 0.000 0.990 90 T CA 0.563 62.630 62.100 -0.055 0.000 4.006 90 T CB -0.400 68.444 68.868 -0.041 0.000 2.263 90 T HN 0.251 nan 8.240 nan 0.000 0.391 91 V N 5.764 125.665 119.914 -0.021 0.000 2.432 91 V HA 0.633 4.753 4.120 -0.000 0.000 0.275 91 V C 1.127 177.238 176.094 0.027 0.000 1.043 91 V CA 0.222 62.533 62.300 0.018 0.000 0.925 91 V CB 1.669 33.538 31.823 0.076 0.000 0.985 91 V HN 1.097 nan 8.190 nan 0.000 0.466 92 T N 1.465 116.027 114.554 0.014 0.000 2.938 92 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 92 T C 1.039 175.750 174.700 0.020 0.000 1.028 92 T CA -0.560 61.551 62.100 0.019 0.000 1.005 92 T CB 1.583 70.455 68.868 0.007 0.000 1.157 92 T HN 0.120 nan 8.240 nan 0.000 0.550 93 V N 0.321 120.267 119.914 0.055 0.000 2.568 93 V HA -0.108 4.012 4.120 -0.000 0.000 0.253 93 V C 2.634 178.763 176.094 0.060 0.000 1.072 93 V CA 1.954 64.311 62.300 0.095 0.000 1.084 93 V CB -1.342 30.547 31.823 0.111 0.000 0.676 93 V HN 0.930 nan 8.190 nan 0.000 0.469 94 E N 0.288 120.500 120.200 0.020 0.000 2.393 94 E HA -0.181 4.169 4.350 -0.000 0.000 0.201 94 E C 1.847 178.419 176.600 -0.047 0.000 1.025 94 E CA 0.746 57.149 56.400 0.005 0.000 0.856 94 E CB -0.221 29.479 29.700 -0.001 0.000 0.771 94 E HN 0.511 nan 8.360 nan 0.000 0.526 95 I N -0.076 120.402 120.570 -0.154 0.000 2.454 95 I HA -0.172 3.998 4.170 -0.000 0.000 0.254 95 I C 0.326 176.205 176.117 -0.396 0.000 1.156 95 I CA 0.874 61.970 61.300 -0.339 0.000 1.433 95 I CB -0.967 36.669 38.000 -0.606 0.000 1.082 95 I HN -0.055 nan 8.210 nan 0.000 0.432 96 F N 1.537 121.487 119.950 0.000 0.000 2.436 96 F HA 0.475 5.002 4.527 -0.000 0.000 0.340 96 F C 0.604 176.402 175.800 -0.003 0.000 1.113 96 F CA -0.964 57.031 58.000 -0.009 0.000 1.022 96 F CB 0.981 39.974 39.000 -0.012 0.000 1.128 96 F HN -0.240 nan 8.300 nan 0.000 0.466 97 K N 3.979 124.502 120.400 0.204 0.000 2.221 97 K HA 0.454 4.774 4.320 -0.000 0.000 0.258 97 K C -2.643 174.008 176.600 0.085 0.000 0.944 97 K CA -1.987 54.366 56.287 0.110 0.000 0.823 97 K CB 1.530 34.073 32.500 0.071 0.000 1.113 97 K HN 0.219 nan 8.250 nan 0.000 0.431 98 P HA -0.132 nan 4.420 nan 0.000 0.261 98 P C 0.574 177.887 177.300 0.021 0.000 1.165 98 P CA 1.245 64.362 63.100 0.029 0.000 0.759 98 P CB 0.459 32.173 31.700 0.024 0.000 0.772 99 G N 1.751 110.553 108.800 0.004 0.000 2.259 99 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 99 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 99 G C 0.080 174.979 174.900 -0.002 0.000 1.001 99 G CA -0.414 44.687 45.100 0.001 0.000 0.627 99 G HN 0.540 nan 8.290 nan 0.000 0.501 100 E N 0.999 121.203 120.200 0.007 0.000 2.390 100 E HA 0.500 4.850 4.350 -0.000 0.000 0.261 100 E C 0.266 176.836 176.600 -0.050 0.000 1.076 100 E CA -0.285 56.120 56.400 0.008 0.000 0.905 100 E CB 0.561 30.308 29.700 0.078 0.000 0.984 100 E HN 0.165 nan 8.360 nan 0.000 0.427 101 R N 1.057 121.527 120.500 -0.050 0.000 2.589 101 R HA 0.489 4.829 4.340 -0.000 0.000 0.293 101 R C -0.306 175.924 176.300 -0.117 0.000 0.963 101 R CA -0.604 55.446 56.100 -0.083 0.000 0.905 101 R CB 1.449 31.719 30.300 -0.050 0.000 1.144 101 R HN 0.437 nan 8.270 nan 0.000 0.459 102 V N -1.866 117.946 119.914 -0.169 0.000 3.167 102 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 102 V C -0.971 175.046 176.094 -0.129 0.000 1.207 102 V CA -1.100 61.087 62.300 -0.188 0.000 1.059 102 V CB 2.694 34.271 31.823 -0.410 0.000 1.079 102 V HN 0.495 nan 8.190 nan 0.000 0.446 103 D N 0.289 120.629 120.400 -0.100 0.000 2.340 103 D HA 0.781 5.421 4.640 -0.000 0.000 0.240 103 D C -0.930 175.327 176.300 -0.072 0.000 1.001 103 D CA -0.187 53.772 54.000 -0.069 0.000 0.888 103 D CB 2.141 42.918 40.800 -0.039 0.000 1.310 103 D HN 0.651 nan 8.370 nan 0.000 0.474 104 V N 0.884 120.760 119.914 -0.064 0.000 2.577 104 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 104 V C 0.014 176.079 176.094 -0.048 0.000 1.042 104 V CA -0.722 61.541 62.300 -0.061 0.000 0.872 104 V CB 1.959 33.737 31.823 -0.075 0.000 0.998 104 V HN 0.508 nan 8.190 nan 0.000 0.423 105 T N 2.809 117.337 114.554 -0.043 0.000 2.902 105 T HA 0.859 5.209 4.350 -0.000 0.000 0.283 105 T C 0.311 174.981 174.700 -0.050 0.000 1.009 105 T CA -0.199 61.877 62.100 -0.039 0.000 1.051 105 T CB 1.838 70.689 68.868 -0.029 0.000 0.999 105 T HN 1.189 nan 8.240 nan 0.000 0.474 106 G N 0.217 108.986 108.800 -0.051 0.000 2.608 106 G HA2 0.517 4.477 3.960 -0.000 0.000 0.291 106 G HA3 0.517 4.477 3.960 -0.000 0.000 0.291 106 G C -1.242 173.623 174.900 -0.058 0.000 1.425 106 G CA -0.649 44.415 45.100 -0.059 0.000 0.787 106 G HN 0.558 nan 8.290 nan 0.000 0.484 107 T N 1.714 116.232 114.554 -0.060 0.000 2.832 107 T HA 0.497 4.847 4.350 -0.000 0.000 0.313 107 T C 0.918 175.573 174.700 -0.075 0.000 1.035 107 T CA 0.030 62.094 62.100 -0.060 0.000 0.950 107 T CB 0.256 69.094 68.868 -0.050 0.000 0.984 107 T HN 1.057 nan 8.240 nan 0.000 0.486 108 S N 4.202 119.845 115.700 -0.094 0.000 2.554 108 S HA 0.085 4.555 4.470 -0.000 0.000 0.290 108 S C 0.281 174.798 174.600 -0.139 0.000 1.309 108 S CA -0.407 57.716 58.200 -0.128 0.000 1.047 108 S CB 0.215 63.309 63.200 -0.178 0.000 0.828 108 S HN 0.573 nan 8.310 nan 0.000 0.509 109 K N 1.475 121.791 120.400 -0.140 0.000 2.485 109 K HA 0.182 4.502 4.320 -0.000 0.000 0.277 109 K C 0.782 177.273 176.600 -0.182 0.000 0.990 109 K CA 0.589 56.798 56.287 -0.130 0.000 0.994 109 K CB 0.082 32.517 32.500 -0.109 0.000 0.906 109 K HN 0.805 nan 8.250 nan 0.000 0.488 110 G N 2.280 110.995 108.800 -0.141 0.000 2.356 110 G HA2 0.085 4.045 3.960 -0.000 0.000 0.300 110 G HA3 0.085 4.045 3.960 -0.000 0.000 0.300 110 G C 0.307 175.100 174.900 -0.179 0.000 1.107 110 G CA -0.448 44.548 45.100 -0.174 0.000 0.960 110 G HN 0.607 nan 8.290 nan 0.000 0.418 111 R N 1.858 122.207 120.500 -0.252 0.000 2.310 111 R HA 0.255 4.595 4.340 -0.000 0.000 0.202 111 R C 1.828 178.063 176.300 -0.109 0.000 0.933 111 R CA 0.834 56.854 56.100 -0.134 0.000 1.054 111 R CB 0.050 30.338 30.300 -0.021 0.000 0.985 111 R HN 0.910 nan 8.270 nan 0.000 0.489 112 G N 1.039 109.706 108.800 -0.221 0.000 2.601 112 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.252 112 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.252 112 G C -0.371 174.496 174.900 -0.055 0.000 1.294 112 G CA -0.286 44.745 45.100 -0.116 0.000 0.912 112 G HN 0.330 nan 8.290 nan 0.000 0.574 113 F N 2.390 122.310 119.950 -0.049 0.000 2.490 113 F HA 0.479 5.006 4.527 -0.000 0.000 0.357 113 F C 1.037 176.803 175.800 -0.057 0.000 1.166 113 F CA 0.100 58.085 58.000 -0.025 0.000 1.116 113 F CB -0.218 38.781 39.000 -0.001 0.000 1.171 113 F HN 0.794 nan 8.300 nan 0.000 0.576 114 A N 5.120 128.075 122.820 0.224 0.000 2.305 114 A HA 0.632 4.952 4.320 -0.000 0.000 0.322 114 A C 0.323 177.939 177.584 0.054 0.000 1.187 114 A CA -0.136 51.946 52.037 0.075 0.000 0.825 114 A CB 0.629 19.597 19.000 -0.053 0.000 1.164 114 A HN 0.845 nan 8.150 nan 0.000 0.498 115 G N 0.066 108.854 108.800 -0.020 0.000 2.634 115 G HA2 0.440 4.400 3.960 -0.000 0.000 0.255 115 G HA3 0.440 4.400 3.960 -0.000 0.000 0.255 115 G C 0.238 175.044 174.900 -0.157 0.000 1.205 115 G CA -0.123 44.939 45.100 -0.064 0.000 0.884 115 G HN 1.210 nan 8.290 nan 0.000 0.549 116 V N 2.358 122.169 119.914 -0.171 0.000 2.963 116 V HA 0.386 4.506 4.120 -0.000 0.000 0.306 116 V C 0.832 176.797 176.094 -0.215 0.000 1.077 116 V CA 0.934 63.056 62.300 -0.296 0.000 1.124 116 V CB 0.576 32.086 31.823 -0.523 0.000 0.987 116 V HN 1.598 nan 8.190 nan 0.000 0.487 117 M N 4.753 124.249 119.600 -0.173 0.000 3.551 117 M HA -0.126 4.354 4.480 -0.000 0.000 0.168 117 M C -0.221 176.022 176.300 -0.095 0.000 1.401 117 M CA 1.774 57.066 55.300 -0.013 0.000 0.935 117 M CB -1.738 30.905 32.600 0.072 0.000 1.315 117 M HN 0.972 nan 8.290 nan 0.000 0.549 118 K N 0.080 120.373 120.400 -0.179 0.000 1.614 118 K HA -0.039 4.281 4.320 -0.000 0.000 0.138 118 K C 1.038 177.286 176.600 -0.587 0.000 2.574 118 K CA 0.188 56.326 56.287 -0.248 0.000 1.148 118 K CB -0.633 31.740 32.500 -0.211 0.000 2.848 118 K HN 0.504 nan 8.250 nan 0.000 0.326 119 R N 0.202 120.222 120.500 -0.800 0.000 2.119 119 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 119 R C 0.672 176.206 176.300 -1.277 0.000 1.088 119 R CA 1.944 57.168 56.100 -1.461 0.000 0.984 119 R CB 0.022 29.641 30.300 -1.135 0.000 0.884 119 R HN 0.491 nan 8.270 nan 0.000 0.447 120 W N -1.443 119.643 121.300 -0.358 0.000 2.121 120 W HA 0.243 4.903 4.660 -0.000 0.000 0.275 120 W C 0.129 176.682 176.519 0.056 0.000 0.903 120 W CA -0.431 56.815 57.345 -0.164 0.000 1.253 120 W CB 0.577 29.867 29.460 -0.283 0.000 1.016 120 W HN 0.119 nan 8.180 nan 0.000 0.537 121 N N -1.018 117.804 118.700 0.204 0.000 2.979 121 N HA -0.198 4.542 4.740 -0.000 0.000 0.234 121 N C -0.224 175.495 175.510 0.349 0.000 0.938 121 N CA 0.608 53.792 53.050 0.224 0.000 0.961 121 N CB -1.578 37.031 38.487 0.204 0.000 1.089 121 N HN -0.117 nan 8.380 nan 0.000 0.576 122 F N 0.457 120.462 119.950 0.091 0.000 2.657 122 F HA 0.129 4.656 4.527 -0.000 0.000 0.347 122 F C 1.971 177.797 175.800 0.044 0.000 1.180 122 F CA 0.465 58.504 58.000 0.065 0.000 1.383 122 F CB -0.000 39.042 39.000 0.070 0.000 1.077 122 F HN 0.131 nan 8.300 nan 0.000 0.622 123 A N 1.777 124.707 122.820 0.183 0.000 2.030 123 A HA 0.411 4.731 4.320 -0.000 0.000 0.215 123 A C 1.485 179.143 177.584 0.123 0.000 1.164 123 A CA 0.811 52.915 52.037 0.111 0.000 0.697 123 A CB -1.119 17.912 19.000 0.051 0.000 0.827 123 A HN 1.409 nan 8.150 nan 0.000 0.457 124 G N -1.628 107.270 108.800 0.163 0.000 2.645 124 G HA2 0.192 4.152 3.960 -0.000 0.000 0.246 124 G HA3 0.192 4.152 3.960 -0.000 0.000 0.246 124 G C 0.488 175.458 174.900 0.118 0.000 1.322 124 G CA -0.142 45.051 45.100 0.154 0.000 0.898 124 G HN 1.434 nan 8.290 nan 0.000 0.573 125 G N -0.193 108.684 108.800 0.129 0.000 2.552 125 G HA2 0.808 4.768 3.960 -0.000 0.000 0.318 125 G HA3 0.808 4.768 3.960 -0.000 0.000 0.318 125 G C -2.184 172.808 174.900 0.152 0.000 1.240 125 G CA -0.304 44.869 45.100 0.121 0.000 1.002 125 G HN 0.784 nan 8.290 nan 0.000 0.493 126 P HA 0.166 nan 4.420 nan 0.000 0.271 126 P C -0.383 177.033 177.300 0.192 0.000 1.220 126 P CA -0.178 63.017 63.100 0.160 0.000 0.768 126 P CB 1.534 33.336 31.700 0.170 0.000 0.848 127 D N 0.475 120.904 120.400 0.048 0.000 2.263 127 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 127 D C 1.342 177.615 176.300 -0.044 0.000 0.971 127 D CA 1.368 55.278 54.000 -0.149 0.000 0.867 127 D CB 0.266 40.992 40.800 -0.124 0.000 0.929 127 D HN 0.521 nan 8.370 nan 0.000 0.492 128 S N -2.805 112.937 115.700 0.070 0.000 3.359 128 S HA 0.479 4.949 4.470 -0.000 0.000 0.323 128 S C 0.314 175.003 174.600 0.149 0.000 1.143 128 S CA -0.141 58.103 58.200 0.073 0.000 0.989 128 S CB 2.158 65.296 63.200 -0.105 0.000 1.375 128 S HN 0.231 nan 8.310 nan 0.000 0.728 129 H N -0.376 118.745 119.070 0.084 0.000 1.452 129 H HA -0.194 4.362 4.556 -0.000 0.000 0.090 129 H C 1.143 176.515 175.328 0.073 0.000 0.620 129 H CA 1.498 57.584 56.048 0.064 0.000 1.901 129 H CB -1.758 28.035 29.762 0.051 0.000 2.257 129 H HN 1.006 nan 8.280 nan 0.000 0.961 130 G N 0.617 109.561 108.800 0.240 0.000 2.393 130 G HA2 0.332 4.292 3.960 -0.000 0.000 0.268 130 G HA3 0.332 4.292 3.960 -0.000 0.000 0.268 130 G C 0.233 175.215 174.900 0.136 0.000 1.472 130 G CA 0.312 45.493 45.100 0.136 0.000 1.059 130 G HN 0.991 nan 8.290 nan 0.000 0.555 131 A N -2.022 120.847 122.820 0.081 0.000 2.645 131 A HA 0.096 4.416 4.320 -0.000 0.000 0.233 131 A C 1.022 178.663 177.584 0.095 0.000 1.100 131 A CA 1.217 53.287 52.037 0.054 0.000 0.793 131 A CB -0.117 18.867 19.000 -0.027 0.000 1.028 131 A HN 0.956 nan 8.150 nan 0.000 0.516 132 H N -0.646 118.373 119.070 -0.084 0.000 3.360 132 H HA 0.249 4.805 4.556 0.000 0.000 0.262 132 H C 0.493 175.535 175.328 -0.475 0.000 1.149 132 H CA 0.143 56.110 56.048 -0.134 0.000 1.181 132 H CB 0.327 30.183 29.762 0.158 0.000 1.564 132 H HN 0.733 nan 8.280 nan 0.000 0.565 133 K N 1.337 121.544 120.400 -0.323 0.000 2.493 133 K HA 0.169 4.489 4.320 -0.000 0.000 0.207 133 K C 0.124 176.516 176.600 -0.347 0.000 1.033 133 K CA 0.019 56.133 56.287 -0.289 0.000 1.161 133 K CB 0.313 32.740 32.500 -0.121 0.000 0.873 133 K HN 0.265 nan 8.250 nan 0.000 0.491 134 I N -3.350 116.947 120.570 -0.454 0.000 2.860 134 I HA 0.210 4.380 4.170 -0.000 0.000 0.331 134 I C 0.498 176.565 176.117 -0.084 0.000 1.447 134 I CA -0.524 60.648 61.300 -0.214 0.000 0.847 134 I CB 0.149 38.007 38.000 -0.236 0.000 1.938 134 I HN -0.061 nan 8.210 nan 0.000 0.564 135 H N 2.033 121.137 119.070 0.058 0.000 2.333 135 H HA 0.178 4.734 4.556 -0.000 0.000 0.302 135 H C 1.001 176.357 175.328 0.046 0.000 1.075 135 H CA 1.418 57.470 56.048 0.008 0.000 1.348 135 H CB 0.121 29.830 29.762 -0.088 0.000 1.393 135 H HN 0.514 nan 8.280 nan 0.000 0.509 136 R N 0.722 121.315 120.500 0.155 0.000 2.552 136 R HA 0.131 4.471 4.340 -0.000 0.000 0.314 136 R C -0.021 176.260 176.300 -0.031 0.000 1.041 136 R CA -0.165 55.963 56.100 0.047 0.000 1.076 136 R CB 0.521 30.808 30.300 -0.021 0.000 1.290 136 R HN 0.330 nan 8.270 nan 0.000 0.563 137 H N 1.599 120.693 119.070 0.039 0.000 2.603 137 H HA 0.070 4.626 4.556 -0.000 0.000 0.370 137 H C -1.246 174.152 175.328 0.115 0.000 1.225 137 H CA -1.248 54.828 56.048 0.046 0.000 1.410 137 H CB 1.311 31.078 29.762 0.009 0.000 1.495 137 H HN -0.051 nan 8.280 nan 0.000 0.602 138 P HA 0.022 nan 4.420 nan 0.000 0.231 138 P C 0.810 178.267 177.300 0.261 0.000 1.168 138 P CA 1.220 64.520 63.100 0.335 0.000 0.779 138 P CB 0.930 32.787 31.700 0.260 0.000 0.844 139 G N 0.221 109.128 108.800 0.179 0.000 2.496 139 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.243 139 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.243 139 G C -0.253 174.688 174.900 0.067 0.000 1.176 139 G CA 0.003 45.160 45.100 0.095 0.000 0.940 139 G HN 0.511 nan 8.290 nan 0.000 0.573 140 S N -0.035 115.683 115.700 0.030 0.000 2.601 140 S HA 0.607 5.077 4.470 -0.000 0.000 0.271 140 S C 1.457 176.065 174.600 0.014 0.000 1.305 140 S CA 0.392 58.598 58.200 0.010 0.000 1.022 140 S CB 0.620 63.813 63.200 -0.012 0.000 0.940 140 S HN 1.651 nan 8.310 nan 0.000 0.525 141 I N 0.373 120.937 120.570 -0.010 0.000 4.442 141 I HA 0.560 4.730 4.170 -0.000 0.000 0.331 141 I C 0.482 176.530 176.117 -0.114 0.000 1.364 141 I CA -0.481 60.801 61.300 -0.030 0.000 1.207 141 I CB 0.127 38.122 38.000 -0.008 0.000 1.298 141 I HN 0.628 nan 8.210 nan 0.000 0.463 142 G N 0.734 109.470 108.800 -0.107 0.000 2.815 142 G HA2 0.468 4.428 3.960 -0.000 0.000 0.305 142 G HA3 0.468 4.428 3.960 -0.000 0.000 0.305 142 G C -1.392 173.449 174.900 -0.100 0.000 1.277 142 G CA -0.536 44.465 45.100 -0.164 0.000 0.795 142 G HN 0.239 nan 8.290 nan 0.000 0.528 143 N N -1.582 117.062 118.700 -0.093 0.000 2.677 143 N HA 0.487 5.227 4.740 -0.000 0.000 0.256 143 N C 0.773 176.261 175.510 -0.038 0.000 1.441 143 N CA -0.854 52.170 53.050 -0.043 0.000 0.902 143 N CB 0.861 39.336 38.487 -0.019 0.000 1.540 143 N HN 0.196 nan 8.380 nan 0.000 0.382 144 R N 0.492 120.977 120.500 -0.026 0.000 2.624 144 R HA 0.341 4.681 4.340 -0.000 0.000 0.104 144 R C 1.157 177.446 176.300 -0.020 0.000 1.178 144 R CA -0.369 55.718 56.100 -0.022 0.000 0.986 144 R CB -0.507 29.785 30.300 -0.014 0.000 0.855 144 R HN 0.111 nan 8.270 nan 0.000 0.386 145 K N 1.236 121.629 120.400 -0.012 0.000 2.097 145 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 145 K C 0.445 177.042 176.600 -0.005 0.000 1.049 145 K CA 1.299 57.581 56.287 -0.009 0.000 0.933 145 K CB -0.312 32.185 32.500 -0.005 0.000 0.717 145 K HN 0.601 nan 8.250 nan 0.000 0.442 146 T N -0.882 113.671 114.554 -0.001 0.000 2.792 146 T HA 0.340 4.690 4.350 -0.000 0.000 0.280 146 T C -1.690 173.019 174.700 0.014 0.000 0.990 146 T CA -1.699 60.407 62.100 0.009 0.000 0.960 146 T CB 2.237 71.113 68.868 0.014 0.000 0.939 146 T HN -0.107 nan 8.240 nan 0.000 0.439 147 P HA 0.158 nan 4.420 nan 0.000 0.225 147 P C 1.127 178.428 177.300 0.000 0.000 1.156 147 P CA 0.963 64.079 63.100 0.027 0.000 0.787 147 P CB -0.348 31.392 31.700 0.068 0.000 0.802 148 G N 1.289 110.074 108.800 -0.024 0.000 2.182 148 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 148 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 148 G C 0.041 174.918 174.900 -0.039 0.000 1.042 148 G CA 0.227 45.309 45.100 -0.030 0.000 0.775 148 G HN 0.753 nan 8.290 nan 0.000 0.501 149 R N -2.602 117.857 120.500 -0.069 0.000 2.741 149 R HA 0.721 5.061 4.340 -0.000 0.000 0.274 149 R C -1.373 174.828 176.300 -0.165 0.000 1.029 149 R CA -0.995 55.061 56.100 -0.074 0.000 0.880 149 R CB 1.066 31.350 30.300 -0.028 0.000 1.264 149 R HN 0.358 nan 8.270 nan 0.000 0.465 150 V N 1.906 121.733 119.914 -0.145 0.000 2.435 150 V HA 0.346 4.466 4.120 -0.000 0.000 0.290 150 V C -0.690 175.326 176.094 -0.131 0.000 1.030 150 V CA -0.819 61.341 62.300 -0.233 0.000 0.881 150 V CB 1.050 32.797 31.823 -0.128 0.000 0.983 150 V HN 0.503 nan 8.190 nan 0.000 0.445 151 Y N 2.491 122.787 120.300 -0.008 0.000 2.811 151 Y HA 0.091 4.641 4.550 -0.000 0.000 0.334 151 Y C 0.722 176.614 175.900 -0.013 0.000 1.247 151 Y CA -0.328 57.764 58.100 -0.014 0.000 1.526 151 Y CB 0.001 38.446 38.460 -0.024 0.000 1.284 151 Y HN 0.563 nan 8.280 nan 0.000 0.586 152 K N 1.354 121.852 120.400 0.164 0.000 2.401 152 K HA 0.371 4.691 4.320 -0.000 0.000 0.278 152 K C 0.982 177.625 176.600 0.072 0.000 1.018 152 K CA 0.978 57.317 56.287 0.086 0.000 0.981 152 K CB -0.030 32.506 32.500 0.060 0.000 0.933 152 K HN 0.873 nan 8.250 nan 0.000 0.477 153 G N 2.447 111.276 108.800 0.048 0.000 2.175 153 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 153 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 153 G C -0.242 174.645 174.900 -0.021 0.000 0.982 153 G CA 0.234 45.345 45.100 0.018 0.000 0.641 153 G HN 0.614 nan 8.290 nan 0.000 0.527 154 K N 1.775 122.185 120.400 0.017 0.000 2.472 154 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 154 K C 0.832 177.370 176.600 -0.103 0.000 1.028 154 K CA 0.290 56.574 56.287 -0.006 0.000 1.045 154 K CB 0.250 32.764 32.500 0.024 0.000 0.902 154 K HN 0.311 nan 8.250 nan 0.000 0.478 155 K N 5.531 125.776 120.400 -0.259 0.000 2.378 155 K HA 0.095 4.415 4.320 -0.000 0.000 0.288 155 K C -0.064 176.394 176.600 -0.238 0.000 1.057 155 K CA 0.505 56.402 56.287 -0.651 0.000 0.971 155 K CB 0.389 32.196 32.500 -1.155 0.000 0.975 155 K HN 0.548 nan 8.250 nan 0.000 0.475 156 M N 0.980 120.600 119.600 0.032 0.000 2.716 156 M HA 0.378 4.858 4.480 -0.000 0.000 0.278 156 M C -0.575 175.855 176.300 0.217 0.000 1.281 156 M CA -1.035 54.323 55.300 0.096 0.000 0.814 156 M CB 1.924 34.580 32.600 0.092 0.000 1.719 156 M HN 0.585 nan 8.290 nan 0.000 0.457 157 A N 0.401 123.299 122.820 0.130 0.000 2.406 157 A HA 0.775 5.095 4.320 -0.000 0.000 0.243 157 A C 0.318 177.995 177.584 0.155 0.000 1.082 157 A CA 0.666 52.797 52.037 0.156 0.000 0.786 157 A CB -0.128 19.008 19.000 0.228 0.000 1.029 157 A HN 1.021 nan 8.150 nan 0.000 0.495 158 G N -0.737 108.075 108.800 0.020 0.000 2.317 158 G HA2 0.356 4.316 3.960 -0.000 0.000 0.293 158 G HA3 0.356 4.316 3.960 -0.000 0.000 0.293 158 G C -0.861 173.845 174.900 -0.323 0.000 1.287 158 G CA -0.492 44.367 45.100 -0.402 0.000 0.850 158 G HN 1.156 nan 8.290 nan 0.000 0.515 159 H N -0.279 118.548 119.070 -0.404 0.000 3.070 159 H HA 0.267 4.823 4.556 -0.000 0.000 0.313 159 H C -1.356 173.942 175.328 -0.051 0.000 0.997 159 H CA 0.897 56.825 56.048 -0.199 0.000 1.438 159 H CB 0.370 30.025 29.762 -0.180 0.000 1.455 159 H HN 0.540 nan 8.280 nan 0.000 0.575 160 Y N 5.003 124.978 120.300 -0.543 0.000 2.346 160 Y HA 0.411 4.961 4.550 -0.000 0.000 0.332 160 Y C 0.098 175.766 175.900 -0.386 0.000 0.985 160 Y CA 0.504 58.373 58.100 -0.385 0.000 1.112 160 Y CB 0.840 39.093 38.460 -0.345 0.000 1.170 160 Y HN 1.057 nan 8.280 nan 0.000 0.447 161 G N 2.940 111.356 108.800 -0.639 0.000 2.548 161 G HA2 0.261 4.221 3.960 -0.000 0.000 0.208 161 G HA3 0.261 4.221 3.960 -0.000 0.000 0.208 161 G C 0.163 174.926 174.900 -0.229 0.000 1.308 161 G CA -0.182 44.565 45.100 -0.587 0.000 0.924 161 G HN 2.069 nan 8.290 nan 0.000 0.540 162 A N -0.739 121.974 122.820 -0.178 0.000 2.687 162 A HA 0.173 4.493 4.320 -0.000 0.000 0.299 162 A C 0.631 178.211 177.584 -0.007 0.000 1.497 162 A CA 3.397 55.405 52.037 -0.048 0.000 0.751 162 A CB -1.907 17.121 19.000 0.046 0.000 1.048 162 A HN 2.279 nan 8.150 nan 0.000 0.464 163 E N -1.173 118.991 120.200 -0.059 0.000 2.423 163 E HA 0.675 5.025 4.350 -0.000 0.000 0.269 163 E C -0.027 176.542 176.600 -0.051 0.000 0.948 163 E CA -1.397 54.979 56.400 -0.041 0.000 0.802 163 E CB 0.939 30.615 29.700 -0.040 0.000 1.339 163 E HN 0.416 nan 8.360 nan 0.000 0.445 164 R N 1.168 121.646 120.500 -0.037 0.000 2.316 164 R HA 0.318 4.658 4.340 -0.000 0.000 0.314 164 R C -1.247 175.031 176.300 -0.036 0.000 1.069 164 R CA -0.169 55.910 56.100 -0.035 0.000 0.959 164 R CB 0.513 30.798 30.300 -0.024 0.000 0.987 164 R HN 0.405 nan 8.270 nan 0.000 0.446 165 V N 3.340 123.229 119.914 -0.042 0.000 2.686 165 V HA 0.324 4.444 4.120 -0.000 0.000 0.306 165 V C -0.448 175.624 176.094 -0.036 0.000 1.065 165 V CA -0.839 61.437 62.300 -0.039 0.000 0.894 165 V CB 2.268 34.058 31.823 -0.054 0.000 1.004 165 V HN 0.766 nan 8.190 nan 0.000 0.424 166 T N 3.509 118.047 114.554 -0.027 0.000 2.809 166 T HA 0.483 4.833 4.350 -0.000 0.000 0.284 166 T C -0.635 174.049 174.700 -0.026 0.000 0.992 166 T CA -0.279 61.804 62.100 -0.027 0.000 0.957 166 T CB 1.625 70.481 68.868 -0.020 0.000 0.942 166 T HN 0.611 nan 8.240 nan 0.000 0.439 167 V N 6.204 126.098 119.914 -0.034 0.000 2.439 167 V HA 0.627 4.747 4.120 -0.000 0.000 0.282 167 V C -0.333 175.739 176.094 -0.037 0.000 1.039 167 V CA -0.575 61.706 62.300 -0.033 0.000 0.913 167 V CB 0.900 32.699 31.823 -0.039 0.000 0.983 167 V HN 0.872 nan 8.190 nan 0.000 0.460 168 M N 4.561 124.143 119.600 -0.030 0.000 2.649 168 M HA 0.417 4.897 4.480 -0.000 0.000 0.294 168 M C 0.923 177.199 176.300 -0.039 0.000 1.206 168 M CA -0.372 54.908 55.300 -0.033 0.000 0.928 168 M CB 0.817 33.404 32.600 -0.023 0.000 1.571 168 M HN 0.815 nan 8.290 nan 0.000 0.501 169 N N 0.580 119.254 118.700 -0.043 0.000 2.716 169 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 169 N C -1.546 173.931 175.510 -0.055 0.000 1.033 169 N CA -0.320 52.703 53.050 -0.045 0.000 0.727 169 N CB -0.568 37.901 38.487 -0.030 0.000 0.950 169 N HN 0.241 nan 8.380 nan 0.000 0.541 170 L N 0.988 122.166 121.223 -0.074 0.000 2.395 170 L HA 0.258 4.598 4.340 -0.000 0.000 0.269 170 L C 0.902 177.716 176.870 -0.093 0.000 1.133 170 L CA 0.322 55.114 54.840 -0.079 0.000 0.812 170 L CB 0.985 42.990 42.059 -0.090 0.000 1.125 170 L HN 0.137 nan 8.230 nan 0.000 0.452 171 E N 1.140 121.293 120.200 -0.078 0.000 2.283 171 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 171 E C -1.203 175.341 176.600 -0.093 0.000 1.027 171 E CA -0.667 55.688 56.400 -0.075 0.000 0.843 171 E CB 1.198 30.868 29.700 -0.050 0.000 1.062 171 E HN 0.357 nan 8.360 nan 0.000 0.401 172 V N 6.432 126.285 119.914 -0.103 0.000 2.352 172 V HA -0.016 4.104 4.120 -0.000 0.000 0.253 172 V C 1.361 177.422 176.094 -0.055 0.000 1.083 172 V CA -0.199 62.036 62.300 -0.107 0.000 0.993 172 V CB 0.570 32.318 31.823 -0.126 0.000 1.111 172 V HN 0.667 nan 8.190 nan 0.000 0.490 173 V N 2.690 122.574 119.914 -0.050 0.000 2.295 173 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 173 V C 0.882 176.967 176.094 -0.014 0.000 1.049 173 V CA 2.010 64.292 62.300 -0.031 0.000 1.024 173 V CB -0.318 31.483 31.823 -0.036 0.000 0.648 173 V HN 0.962 nan 8.190 nan 0.000 0.447 174 D N -2.923 117.470 120.400 -0.012 0.000 2.759 174 D HA 0.512 5.152 4.640 -0.000 0.000 0.321 174 D C -1.651 174.660 176.300 0.018 0.000 1.267 174 D CA -0.015 53.989 54.000 0.007 0.000 0.933 174 D CB 2.432 43.237 40.800 0.007 0.000 1.431 174 D HN -0.069 nan 8.370 nan 0.000 0.504 175 V N 1.481 121.415 119.914 0.032 0.000 2.739 175 V HA 0.403 4.523 4.120 -0.000 0.000 0.293 175 V C -1.335 174.786 176.094 0.044 0.000 1.199 175 V CA -0.496 61.834 62.300 0.050 0.000 0.931 175 V CB 1.215 33.087 31.823 0.081 0.000 1.052 175 V HN 0.555 nan 8.190 nan 0.000 0.441 176 I N 10.105 130.700 120.570 0.042 0.000 2.317 176 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 176 I C -1.035 175.104 176.117 0.037 0.000 1.119 176 I CA -1.739 59.582 61.300 0.035 0.000 1.228 176 I CB 1.527 39.545 38.000 0.029 0.000 1.476 176 I HN 0.513 nan 8.210 nan 0.000 0.514 177 P HA -0.266 nan 4.420 nan 0.000 0.216 177 P C 1.388 178.702 177.300 0.024 0.000 1.154 177 P CA 1.475 64.595 63.100 0.032 0.000 0.865 177 P CB 0.435 32.151 31.700 0.027 0.000 0.789 178 E N 1.166 121.379 120.200 0.021 0.000 2.055 178 E HA -0.250 4.100 4.350 -0.000 0.000 0.209 178 E C 1.677 178.286 176.600 0.015 0.000 1.036 178 E CA 2.104 58.514 56.400 0.016 0.000 0.849 178 E CB -0.966 28.743 29.700 0.016 0.000 0.767 178 E HN 0.113 nan 8.360 nan 0.000 0.461 179 E N -0.632 119.579 120.200 0.020 0.000 2.465 179 E HA 0.175 4.524 4.350 -0.000 0.000 0.195 179 E C -0.503 176.114 176.600 0.027 0.000 1.028 179 E CA 0.210 56.622 56.400 0.020 0.000 0.899 179 E CB 0.055 29.767 29.700 0.020 0.000 1.032 179 E HN 0.333 nan 8.360 nan 0.000 0.468 180 N N -0.036 118.684 118.700 0.033 0.000 2.782 180 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 180 N C -0.891 174.661 175.510 0.071 0.000 1.101 180 N CA 0.407 53.486 53.050 0.049 0.000 0.764 180 N CB -0.896 37.612 38.487 0.036 0.000 1.122 180 N HN 0.148 nan 8.380 nan 0.000 0.561 181 L N 0.611 121.869 121.223 0.058 0.000 2.439 181 L HA 0.586 4.926 4.340 -0.000 0.000 0.261 181 L C 0.312 177.219 176.870 0.062 0.000 1.153 181 L CA -0.184 54.690 54.840 0.057 0.000 0.808 181 L CB 0.809 42.892 42.059 0.039 0.000 1.126 181 L HN 0.190 nan 8.230 nan 0.000 0.460 182 L N 2.225 123.478 121.223 0.050 0.000 2.455 182 L HA 0.611 4.951 4.340 -0.000 0.000 0.264 182 L C -1.681 175.190 176.870 0.001 0.000 0.968 182 L CA -0.443 54.420 54.840 0.039 0.000 0.827 182 L CB 1.842 43.933 42.059 0.054 0.000 1.317 182 L HN 0.298 nan 8.230 nan 0.000 0.407 183 L N 5.442 126.656 121.223 -0.015 0.000 2.349 183 L HA 0.773 5.113 4.340 -0.000 0.000 0.278 183 L C -0.534 176.301 176.870 -0.059 0.000 0.996 183 L CA -0.430 54.391 54.840 -0.032 0.000 0.825 183 L CB 1.913 43.959 42.059 -0.022 0.000 1.243 183 L HN 0.504 nan 8.230 nan 0.000 0.412 184 V N 0.175 120.048 119.914 -0.068 0.000 2.864 184 V HA 0.588 4.708 4.120 -0.000 0.000 0.314 184 V C 0.377 176.429 176.094 -0.070 0.000 1.073 184 V CA -1.112 61.138 62.300 -0.084 0.000 0.956 184 V CB 1.871 33.632 31.823 -0.103 0.000 1.023 184 V HN 0.527 nan 8.190 nan 0.000 0.435 185 K N 2.833 123.192 120.400 -0.069 0.000 2.086 185 K HA 0.183 4.503 4.320 -0.000 0.000 0.215 185 K C 1.004 177.569 176.600 -0.058 0.000 1.207 185 K CA 1.113 57.364 56.287 -0.060 0.000 1.206 185 K CB -0.782 31.685 32.500 -0.055 0.000 1.253 185 K HN 1.375 nan 8.250 nan 0.000 0.234 186 G N 1.302 110.067 108.800 -0.059 0.000 3.586 186 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.641 186 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.641 186 G C -0.137 174.733 174.900 -0.050 0.000 1.570 186 G CA 0.066 45.134 45.100 -0.054 0.000 1.232 186 G HN 1.082 nan 8.290 nan 0.000 0.556 187 A N -1.599 121.193 122.820 -0.047 0.000 2.419 187 A HA 0.327 4.647 4.320 -0.000 0.000 0.262 187 A C 0.263 177.818 177.584 -0.048 0.000 1.352 187 A CA 0.931 52.941 52.037 -0.044 0.000 0.709 187 A CB -1.562 17.415 19.000 -0.038 0.000 1.150 187 A HN 2.540 nan 8.150 nan 0.000 0.329 188 V N 4.344 124.228 119.914 -0.050 0.000 2.577 188 V HA 0.810 4.930 4.120 -0.000 0.000 0.303 188 V C -1.971 174.091 176.094 -0.055 0.000 1.042 188 V CA -1.289 60.978 62.300 -0.055 0.000 0.872 188 V CB 2.071 33.859 31.823 -0.060 0.000 0.998 188 V HN 0.864 nan 8.190 nan 0.000 0.423 189 P HA 0.199 nan 4.420 nan 0.000 0.272 189 P C 0.330 177.592 177.300 -0.063 0.000 1.225 189 P CA 1.591 64.654 63.100 -0.062 0.000 0.800 189 P CB 0.190 31.852 31.700 -0.063 0.000 0.894 190 G N 0.252 109.011 108.800 -0.069 0.000 2.819 190 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.682 190 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.682 190 G C -2.849 172.017 174.900 -0.056 0.000 1.481 190 G CA -0.421 44.640 45.100 -0.065 0.000 0.904 190 G HN 0.699 nan 8.290 nan 0.000 0.563 191 P HA 0.229 nan 4.420 nan 0.000 0.279 191 P C 0.020 177.298 177.300 -0.036 0.000 1.276 191 P CA -0.703 62.372 63.100 -0.041 0.000 0.801 191 P CB 0.792 32.469 31.700 -0.037 0.000 1.127 192 N N -1.016 117.668 118.700 -0.028 0.000 2.479 192 N HA 0.277 5.017 4.740 -0.000 0.000 0.257 192 N C 1.043 176.543 175.510 -0.017 0.000 1.232 192 N CA 0.592 53.630 53.050 -0.021 0.000 0.920 192 N CB -0.160 38.318 38.487 -0.015 0.000 1.105 192 N HN 0.773 nan 8.380 nan 0.000 0.444 193 G N 0.406 109.199 108.800 -0.013 0.000 2.143 193 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 193 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 193 G C 0.280 175.170 174.900 -0.017 0.000 0.991 193 G CA -0.020 45.078 45.100 -0.004 0.000 0.689 193 G HN 0.831 nan 8.290 nan 0.000 0.522 194 G N -0.811 107.968 108.800 -0.036 0.000 2.389 194 G HA2 0.729 4.688 3.960 -0.000 0.000 0.328 194 G HA3 0.729 4.688 3.960 -0.000 0.000 0.328 194 G C -0.043 174.808 174.900 -0.082 0.000 1.133 194 G CA -0.330 44.740 45.100 -0.050 0.000 0.891 194 G HN 1.113 nan 8.290 nan 0.000 0.485 195 L N 2.048 123.213 121.223 -0.097 0.000 2.426 195 L HA 0.645 4.985 4.340 -0.000 0.000 0.271 195 L C 0.176 176.960 176.870 -0.143 0.000 1.169 195 L CA -0.167 54.577 54.840 -0.160 0.000 0.836 195 L CB 1.271 43.244 42.059 -0.143 0.000 1.112 195 L HN 0.676 nan 8.230 nan 0.000 0.465 196 V N 3.870 123.674 119.914 -0.183 0.000 3.012 196 V HA 0.603 4.723 4.120 -0.000 0.000 0.307 196 V C -0.721 175.294 176.094 -0.131 0.000 1.166 196 V CA -0.744 61.479 62.300 -0.129 0.000 0.974 196 V CB 1.499 33.259 31.823 -0.106 0.000 1.040 196 V HN 1.055 nan 8.190 nan 0.000 0.428 197 I N 2.104 122.628 120.570 -0.076 0.000 2.474 197 I HA 0.869 5.039 4.170 -0.000 0.000 0.294 197 I C -1.260 174.850 176.117 -0.012 0.000 1.005 197 I CA -0.909 60.369 61.300 -0.037 0.000 1.113 197 I CB 2.242 40.236 38.000 -0.010 0.000 1.289 197 I HN 0.484 nan 8.210 nan 0.000 0.436 198 V N 7.354 127.288 119.914 0.034 0.000 2.275 198 V HA 0.471 4.591 4.120 -0.000 0.000 0.272 198 V C 0.399 176.575 176.094 0.137 0.000 1.028 198 V CA -0.485 61.834 62.300 0.032 0.000 0.810 198 V CB 0.637 32.459 31.823 -0.001 0.000 1.043 198 V HN 0.827 nan 8.190 nan 0.000 0.453 199 R N 2.277 122.820 120.500 0.071 0.000 2.524 199 R HA 0.528 4.868 4.340 -0.000 0.000 0.236 199 R C 0.124 176.487 176.300 0.105 0.000 1.240 199 R CA -0.775 55.380 56.100 0.092 0.000 1.111 199 R CB 1.014 31.330 30.300 0.027 0.000 1.436 199 R HN 0.724 nan 8.270 nan 0.000 0.573 200 E N 1.250 121.505 120.200 0.091 0.000 2.151 200 E HA 0.070 4.420 4.350 -0.000 0.000 0.275 200 E C -0.652 175.954 176.600 0.011 0.000 0.936 200 E CA -0.397 56.054 56.400 0.085 0.000 0.777 200 E CB 1.679 31.467 29.700 0.147 0.000 1.108 200 E HN 0.458 nan 8.360 nan 0.000 0.401 201 T N 3.001 117.545 114.554 -0.017 0.000 2.785 201 T HA -0.031 4.319 4.350 -0.000 0.000 0.341 201 T C -0.379 174.316 174.700 -0.008 0.000 1.093 201 T CA 0.279 62.367 62.100 -0.020 0.000 1.103 201 T CB 0.270 69.119 68.868 -0.031 0.000 1.011 201 T HN 0.385 nan 8.240 nan 0.000 0.549 202 K N 2.108 122.503 120.400 -0.008 0.000 2.244 202 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 202 K C 0.227 176.824 176.600 -0.004 0.000 0.951 202 K CA -0.698 55.587 56.287 -0.003 0.000 0.826 202 K CB 1.648 34.148 32.500 -0.001 0.000 1.108 202 K HN 0.613 nan 8.250 nan 0.000 0.433 203 K N -0.089 120.310 120.400 -0.002 0.000 1.461 203 K HA 0.276 4.596 4.320 -0.000 0.000 0.100 203 K C -0.781 175.819 176.600 0.000 0.000 2.240 203 K CA 0.551 56.837 56.287 -0.002 0.000 0.985 203 K CB -0.140 32.357 32.500 -0.005 0.000 2.432 203 K HN 0.478 nan 8.250 nan 0.000 0.342 204 A N 0.000 122.821 122.820 0.002 0.000 2.254 204 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 204 A CA 0.000 52.039 52.037 0.003 0.000 0.836 204 A CB 0.000 19.002 19.000 0.003 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486