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 3bfm_1_A DATA FIRST_RESID 4 DATA SEQUENCE TITFPPLXTG EAAGPGQDPF DLACQKAELG VDAGLVVYEL GTDVLRAALV DATA SEQUENCE LAPEVPLAKA XAXLPVCGVG FQNALGALAP PEVAVHLDWN GALRINGARC DATA SEQUENCE GRLRIAASTD DPDTQPDWLV VGLDLPLWPE GDGGETPDET ALYAEGCADV DATA SEQUENCE AAPRLLESWA RHCLHWINRW DEGELETIHG EWRGLAHGXG EARTEAGRSG DATA SEQUENCE TFLGVDEDFG XLLRDETTTH LIPLTTVLVQ 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.642 174.700 -0.097 0.000 1.109 4 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 4 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 5 I N 3.193 123.678 120.570 -0.141 0.000 2.312 5 I HA 0.360 4.532 4.170 0.002 0.000 0.290 5 I C 0.264 176.125 176.117 -0.427 0.000 1.008 5 I CA -0.355 60.735 61.300 -0.350 0.000 1.226 5 I CB 1.355 39.054 38.000 -0.501 0.000 1.371 5 I HN 0.517 nan 8.210 nan 0.000 0.468 6 T N 6.382 120.667 114.554 -0.448 0.000 2.771 6 T HA 0.533 4.884 4.350 0.002 0.000 0.281 6 T C -0.447 173.981 174.700 -0.453 0.000 0.982 6 T CA -0.279 61.632 62.100 -0.316 0.000 0.978 6 T CB 0.600 69.373 68.868 -0.160 0.000 0.930 6 T HN 0.074 nan 8.240 nan 0.000 0.447 7 F N 2.559 122.506 119.950 -0.005 0.000 2.541 7 F HA 0.554 5.083 4.527 0.002 0.000 0.331 7 F C -1.758 174.036 175.800 -0.010 0.000 1.057 7 F CA -2.501 55.495 58.000 -0.006 0.000 0.975 7 F CB 0.226 39.229 39.000 0.006 0.000 1.246 7 F HN 0.342 nan 8.300 nan 0.000 0.484 8 P HA 0.116 nan 4.420 nan 0.000 0.269 8 P C -2.553 174.796 177.300 0.082 0.000 1.211 8 P CA -0.710 62.444 63.100 0.090 0.000 0.781 8 P CB -0.429 31.306 31.700 0.059 0.000 0.877 9 P HA 0.108 nan 4.420 nan 0.000 0.264 9 P C -0.444 176.874 177.300 0.030 0.000 1.183 9 P CA 0.386 63.509 63.100 0.037 0.000 0.763 9 P CB 0.100 31.812 31.700 0.021 0.000 0.807 13 G N 1.352 110.243 108.800 0.152 0.000 2.372 13 G HA2 0.615 4.576 3.960 0.002 0.000 0.283 13 G HA3 0.615 4.576 3.960 0.002 0.000 0.283 13 G C -0.788 174.270 174.900 0.263 0.000 1.177 13 G CA -0.277 45.019 45.100 0.327 0.000 0.842 13 G HN 0.747 nan 8.290 nan 0.000 0.503 14 E N 1.190 121.476 120.200 0.142 0.000 2.265 14 E HA 0.531 4.883 4.350 0.002 0.000 0.262 14 E C -0.126 176.226 176.600 -0.414 0.000 0.889 14 E CA -0.866 55.495 56.400 -0.065 0.000 0.789 14 E CB 1.434 31.095 29.700 -0.066 0.000 1.221 14 E HN 0.659 nan 8.360 nan 0.000 0.414 15 A N 3.158 125.645 122.820 -0.555 0.000 2.401 15 A HA 0.599 4.921 4.320 0.002 0.000 0.259 15 A C 0.267 177.644 177.584 -0.345 0.000 1.103 15 A CA 0.160 51.740 52.037 -0.762 0.000 0.789 15 A CB 0.613 19.339 19.000 -0.457 0.000 1.035 15 A HN 0.706 nan 8.150 nan 0.000 0.491 16 A N 2.405 125.057 122.820 -0.280 0.000 2.488 16 A HA 0.535 4.856 4.320 0.002 0.000 0.249 16 A C 0.915 178.443 177.584 -0.094 0.000 1.083 16 A CA 0.385 52.339 52.037 -0.137 0.000 0.768 16 A CB -0.207 18.743 19.000 -0.083 0.000 1.017 16 A HN 1.546 nan 8.150 nan 0.000 0.496 17 G N 1.407 110.166 108.800 -0.070 0.000 2.557 17 G HA2 0.580 4.542 3.960 0.002 0.000 0.302 17 G HA3 0.580 4.542 3.960 0.002 0.000 0.302 17 G C -2.807 172.075 174.900 -0.031 0.000 1.311 17 G CA -1.675 43.398 45.100 -0.046 0.000 1.030 17 G HN 0.538 nan 8.290 nan 0.000 0.509 18 P HA 0.173 nan 4.420 nan 0.000 0.262 18 P C 0.903 178.193 177.300 -0.016 0.000 1.182 18 P CA 1.686 64.778 63.100 -0.014 0.000 0.761 18 P CB 0.812 32.505 31.700 -0.011 0.000 0.795 19 G N 2.017 110.810 108.800 -0.012 0.000 2.205 19 G HA2 -0.255 3.706 3.960 0.002 0.000 0.261 19 G HA3 -0.255 3.706 3.960 0.002 0.000 0.261 19 G C -0.033 174.857 174.900 -0.016 0.000 0.980 19 G CA -0.187 44.906 45.100 -0.012 0.000 0.632 19 G HN 0.592 nan 8.290 nan 0.000 0.533 20 Q N 0.653 120.441 119.800 -0.021 0.000 2.274 20 Q HA 0.595 4.936 4.340 0.002 0.000 0.260 20 Q C -1.284 174.707 176.000 -0.016 0.000 0.974 20 Q CA -0.778 55.009 55.803 -0.027 0.000 0.876 20 Q CB 1.688 30.400 28.738 -0.043 0.000 1.297 20 Q HN 0.291 nan 8.270 nan 0.000 0.446 21 D N 1.858 122.255 120.400 -0.005 0.000 2.457 21 D HA 0.216 4.857 4.640 0.002 0.000 0.240 21 D C -1.923 174.392 176.300 0.026 0.000 1.041 21 D CA -1.854 52.156 54.000 0.016 0.000 0.861 21 D CB 1.794 42.616 40.800 0.037 0.000 1.394 21 D HN 0.114 nan 8.370 nan 0.000 0.473 22 P HA -0.145 nan 4.420 nan 0.000 0.214 22 P C 1.398 178.755 177.300 0.096 0.000 1.163 22 P CA 0.925 64.063 63.100 0.064 0.000 0.889 22 P CB 0.129 31.893 31.700 0.108 0.000 0.790 23 F N 0.728 120.672 119.950 -0.010 0.000 2.084 23 F HA -0.166 4.363 4.527 0.002 0.000 0.296 23 F C 2.011 177.794 175.800 -0.029 0.000 1.111 23 F CA 1.839 59.834 58.000 -0.009 0.000 1.224 23 F CB -1.032 37.965 39.000 -0.005 0.000 0.991 23 F HN -0.134 nan 8.300 nan 0.000 0.471 24 D N -0.098 120.294 120.400 -0.013 0.000 2.104 24 D HA -0.242 4.400 4.640 0.002 0.000 0.194 24 D C 2.198 178.393 176.300 -0.175 0.000 0.994 24 D CA 1.576 55.505 54.000 -0.119 0.000 0.830 24 D CB -0.284 40.507 40.800 -0.016 0.000 0.959 24 D HN 0.262 nan 8.370 nan 0.000 0.452 25 L N 0.448 121.600 121.223 -0.119 0.000 2.046 25 L HA 0.016 4.358 4.340 0.002 0.000 0.208 25 L C 2.181 178.933 176.870 -0.196 0.000 1.077 25 L CA 2.091 56.851 54.840 -0.134 0.000 0.747 25 L CB -1.070 40.934 42.059 -0.091 0.000 0.896 25 L HN 0.131 nan 8.230 nan 0.000 0.432 26 A N -1.350 121.351 122.820 -0.199 0.000 1.908 26 A HA -0.261 4.061 4.320 0.002 0.000 0.218 26 A C 2.404 179.732 177.584 -0.427 0.000 1.181 26 A CA 1.957 53.845 52.037 -0.248 0.000 0.627 26 A CB -1.506 17.393 19.000 -0.168 0.000 0.818 26 A HN 0.632 nan 8.150 nan 0.000 0.445 27 C N -1.492 117.493 119.300 -0.525 0.000 2.429 27 C HA -0.086 4.375 4.460 0.002 0.000 0.277 27 C C 3.218 177.811 174.990 -0.662 0.000 1.262 27 C CA 1.221 59.791 59.018 -0.746 0.000 1.733 27 C CB -1.345 26.058 27.740 -0.561 0.000 2.010 27 C HN 0.707 nan 8.230 nan 0.000 0.483 28 Q N 0.128 119.691 119.800 -0.396 0.000 2.079 28 Q HA -0.145 4.196 4.340 0.002 0.000 0.200 28 Q C 2.245 178.064 176.000 -0.301 0.000 0.974 28 Q CA 1.297 56.930 55.803 -0.283 0.000 0.840 28 Q CB -0.328 28.304 28.738 -0.177 0.000 0.898 28 Q HN 0.761 nan 8.270 nan 0.000 0.430 29 K N 0.245 120.466 120.400 -0.299 0.000 2.097 29 K HA -0.032 4.289 4.320 0.002 0.000 0.206 29 K C 2.330 178.723 176.600 -0.344 0.000 1.049 29 K CA 1.103 57.235 56.287 -0.259 0.000 0.933 29 K CB -0.308 32.070 32.500 -0.205 0.000 0.717 29 K HN 0.343 nan 8.250 nan 0.000 0.442 30 A N 1.496 123.975 122.820 -0.568 0.000 1.902 30 A HA -0.210 4.111 4.320 0.002 0.000 0.217 30 A C 2.064 179.198 177.584 -0.750 0.000 1.181 30 A CA 1.729 53.300 52.037 -0.778 0.000 0.623 30 A CB -0.381 17.801 19.000 -1.362 0.000 0.818 30 A HN 0.238 nan 8.150 nan 0.000 0.443 31 E N 0.142 119.903 120.200 -0.732 0.000 2.150 31 E HA -0.071 4.280 4.350 0.002 0.000 0.193 31 E C 1.621 178.163 176.600 -0.097 0.000 0.985 31 E CA 0.828 57.102 56.400 -0.210 0.000 0.814 31 E CB -0.437 29.227 29.700 -0.061 0.000 0.752 31 E HN 0.589 nan 8.360 nan 0.000 0.466 32 L N -1.174 119.959 121.223 -0.149 0.000 2.551 32 L HA 0.081 4.422 4.340 0.002 0.000 0.228 32 L C 1.409 178.236 176.870 -0.072 0.000 1.153 32 L CA 0.693 55.478 54.840 -0.092 0.000 0.851 32 L CB -0.104 41.894 42.059 -0.102 0.000 0.959 32 L HN 0.465 nan 8.230 nan 0.000 0.451 33 G N -0.201 108.548 108.800 -0.085 0.000 2.163 33 G HA2 -0.233 3.729 3.960 0.002 0.000 0.213 33 G HA3 -0.233 3.729 3.960 0.002 0.000 0.213 33 G C 0.316 175.182 174.900 -0.057 0.000 0.991 33 G CA -0.018 45.056 45.100 -0.043 0.000 0.653 33 G HN 0.200 nan 8.290 nan 0.000 0.518 34 V N -0.454 119.400 119.914 -0.101 0.000 2.655 34 V HA 0.544 4.665 4.120 0.002 0.000 0.300 34 V C 0.330 176.380 176.094 -0.073 0.000 1.044 34 V CA -0.567 61.679 62.300 -0.090 0.000 1.095 34 V CB 0.953 32.705 31.823 -0.118 0.000 0.952 34 V HN 0.215 nan 8.190 nan 0.000 0.485 35 D N 2.832 123.205 120.400 -0.045 0.000 2.411 35 D HA 0.527 5.168 4.640 0.002 0.000 0.251 35 D C 0.573 176.855 176.300 -0.029 0.000 1.201 35 D CA 0.293 54.280 54.000 -0.022 0.000 0.996 35 D CB 1.276 42.070 40.800 -0.010 0.000 1.101 35 D HN 1.054 nan 8.370 nan 0.000 0.504 36 A N -0.840 121.974 122.820 -0.009 0.000 2.507 36 A HA 0.422 4.744 4.320 0.002 0.000 0.235 36 A C 1.308 178.870 177.584 -0.037 0.000 1.070 36 A CA 0.823 52.850 52.037 -0.016 0.000 0.768 36 A CB -0.219 18.782 19.000 0.003 0.000 1.011 36 A HN 0.864 nan 8.150 nan 0.000 0.502 37 G N -0.254 108.510 108.800 -0.060 0.000 2.238 37 G HA2 -0.087 3.875 3.960 0.002 0.000 0.217 37 G HA3 -0.087 3.875 3.960 0.002 0.000 0.217 37 G C 0.153 174.983 174.900 -0.117 0.000 0.996 37 G CA 0.150 45.201 45.100 -0.081 0.000 0.632 37 G HN 1.599 nan 8.290 nan 0.000 0.503 38 L N 2.135 123.296 121.223 -0.104 0.000 2.455 38 L HA 0.579 4.920 4.340 0.002 0.000 0.272 38 L C 0.227 177.007 176.870 -0.149 0.000 1.174 38 L CA -0.024 54.745 54.840 -0.118 0.000 0.869 38 L CB 1.301 43.301 42.059 -0.098 0.000 1.130 38 L HN 0.190 nan 8.230 nan 0.000 0.474 39 V N 6.487 126.280 119.914 -0.202 0.000 2.349 39 V HA 0.333 4.455 4.120 0.002 0.000 0.284 39 V C -0.230 175.862 176.094 -0.003 0.000 1.014 39 V CA -0.735 61.450 62.300 -0.191 0.000 0.826 39 V CB 1.403 32.867 31.823 -0.600 0.000 1.009 39 V HN 0.540 nan 8.190 nan 0.000 0.431 40 V N 6.501 126.444 119.914 0.048 0.000 2.465 40 V HA 0.551 4.673 4.120 0.002 0.000 0.279 40 V C -0.367 175.835 176.094 0.180 0.000 1.045 40 V CA -0.417 61.910 62.300 0.045 0.000 0.938 40 V CB 0.855 32.669 31.823 -0.015 0.000 0.986 40 V HN 0.877 nan 8.190 nan 0.000 0.467 41 Y N 1.299 121.655 120.300 0.094 0.000 2.615 41 Y HA 0.860 5.411 4.550 0.002 0.000 0.341 41 Y C -0.662 175.291 175.900 0.088 0.000 1.089 41 Y CA -1.516 56.657 58.100 0.121 0.000 1.049 41 Y CB 1.959 40.536 38.460 0.196 0.000 1.296 41 Y HN 0.589 nan 8.280 nan 0.000 0.470 42 E N 2.501 122.846 120.200 0.242 0.000 2.313 42 E HA 0.476 4.827 4.350 0.002 0.000 0.280 42 E C -2.260 174.449 176.600 0.181 0.000 0.898 42 E CA -0.526 55.956 56.400 0.136 0.000 0.803 42 E CB 1.322 31.054 29.700 0.053 0.000 1.286 42 E HN 0.822 nan 8.360 nan 0.000 0.401 43 L N 3.569 124.914 121.223 0.204 0.000 2.296 43 L HA 0.768 5.110 4.340 0.002 0.000 0.286 43 L C 0.562 177.500 176.870 0.113 0.000 1.023 43 L CA -0.789 54.143 54.840 0.154 0.000 0.812 43 L CB 1.733 43.896 42.059 0.173 0.000 1.223 43 L HN 0.590 nan 8.230 nan 0.000 0.421 44 G N -0.184 108.672 108.800 0.093 0.000 2.788 44 G HA2 0.429 4.390 3.960 0.002 0.000 0.293 44 G HA3 0.429 4.390 3.960 0.002 0.000 0.293 44 G C 0.759 175.733 174.900 0.123 0.000 1.305 44 G CA 0.202 45.359 45.100 0.096 0.000 1.005 44 G HN 0.615 nan 8.290 nan 0.000 0.496 45 T N -2.639 112.008 114.554 0.153 0.000 2.915 45 T HA -0.035 4.317 4.350 0.002 0.000 0.269 45 T C 0.966 175.863 174.700 0.329 0.000 1.071 45 T CA 1.867 64.110 62.100 0.239 0.000 1.132 45 T CB 0.027 69.032 68.868 0.228 0.000 0.878 45 T HN 0.249 nan 8.240 nan 0.000 0.479 46 D N 0.210 120.753 120.400 0.238 0.000 2.407 46 D HA 0.394 5.035 4.640 0.002 0.000 0.208 46 D C 0.019 176.355 176.300 0.059 0.000 1.083 46 D CA 0.030 54.174 54.000 0.240 0.000 0.844 46 D CB 1.201 42.130 40.800 0.214 0.000 0.967 46 D HN 0.385 nan 8.370 nan 0.000 0.506 47 V N 0.611 120.539 119.914 0.024 0.000 3.048 47 V HA 0.470 4.591 4.120 0.002 0.000 0.303 47 V C -2.036 174.041 176.094 -0.027 0.000 1.214 47 V CA -1.003 61.276 62.300 -0.034 0.000 0.984 47 V CB 2.496 34.309 31.823 -0.016 0.000 1.054 47 V HN -0.034 nan 8.190 nan 0.000 0.430 48 L N 6.228 127.411 121.223 -0.067 0.000 2.333 48 L HA 0.780 5.122 4.340 0.002 0.000 0.280 48 L C -0.523 176.318 176.870 -0.048 0.000 1.004 48 L CA -0.379 54.440 54.840 -0.035 0.000 0.820 48 L CB 1.301 43.324 42.059 -0.061 0.000 1.247 48 L HN 0.788 nan 8.230 nan 0.000 0.416 49 R N 4.175 124.685 120.500 0.016 0.000 2.686 49 R HA 0.933 5.275 4.340 0.002 0.000 0.286 49 R C -1.330 175.029 176.300 0.097 0.000 0.969 49 R CA -0.685 55.421 56.100 0.010 0.000 0.898 49 R CB 2.211 32.523 30.300 0.021 0.000 1.183 49 R HN 0.761 nan 8.270 nan 0.000 0.456 50 A N 1.013 123.886 122.820 0.088 0.000 2.612 50 A HA 0.871 5.193 4.320 0.002 0.000 0.293 50 A C -1.852 175.899 177.584 0.278 0.000 1.075 50 A CA -0.558 51.621 52.037 0.237 0.000 0.680 50 A CB 2.078 21.291 19.000 0.355 0.000 1.279 50 A HN 0.744 nan 8.150 nan 0.000 0.411 51 A N 0.136 123.148 122.820 0.321 0.000 2.547 51 A HA 0.703 5.024 4.320 0.002 0.000 0.297 51 A C -1.789 175.913 177.584 0.197 0.000 1.056 51 A CA -0.377 51.846 52.037 0.310 0.000 0.688 51 A CB 1.370 20.526 19.000 0.260 0.000 1.282 51 A HN 2.046 nan 8.150 nan 0.000 0.400 52 L N 2.586 123.905 121.223 0.159 0.000 2.322 52 L HA 0.744 5.085 4.340 0.002 0.000 0.281 52 L C -0.898 175.972 176.870 -0.001 0.000 1.014 52 L CA -0.424 54.417 54.840 0.002 0.000 0.815 52 L CB 1.856 43.848 42.059 -0.111 0.000 1.247 52 L HN 0.466 nan 8.230 nan 0.000 0.421 53 V N 6.507 126.393 119.914 -0.046 0.000 2.432 53 V HA 0.461 4.582 4.120 0.002 0.000 0.275 53 V C 0.177 176.260 176.094 -0.018 0.000 1.043 53 V CA -0.338 61.941 62.300 -0.035 0.000 0.925 53 V CB 1.078 32.851 31.823 -0.084 0.000 0.985 53 V HN 0.652 nan 8.190 nan 0.000 0.466 54 L N 3.647 124.885 121.223 0.026 0.000 2.333 54 L HA 0.918 5.259 4.340 0.002 0.000 0.263 54 L C -0.016 176.892 176.870 0.063 0.000 1.014 54 L CA -0.836 54.012 54.840 0.014 0.000 0.820 54 L CB 2.207 44.246 42.059 -0.032 0.000 1.352 54 L HN 0.627 nan 8.230 nan 0.000 0.421 55 A N 1.517 124.367 122.820 0.049 0.000 3.409 55 A HA 0.541 4.863 4.320 0.002 0.000 0.282 55 A C -2.572 175.056 177.584 0.074 0.000 1.064 55 A CA -0.855 51.225 52.037 0.071 0.000 0.889 55 A CB -0.275 18.774 19.000 0.082 0.000 1.251 55 A HN 0.398 nan 8.150 nan 0.000 0.538 56 P HA 0.282 nan 4.420 nan 0.000 0.276 56 P C -0.463 176.935 177.300 0.163 0.000 1.230 56 P CA 0.194 63.396 63.100 0.171 0.000 0.776 56 P CB 0.955 32.738 31.700 0.139 0.000 0.888 57 E N 1.465 121.767 120.200 0.170 0.000 2.028 57 E HA 0.286 4.638 4.350 0.002 0.000 0.275 57 E C 0.113 176.777 176.600 0.107 0.000 1.171 57 E CA -0.421 56.041 56.400 0.104 0.000 1.186 57 E CB 0.128 29.870 29.700 0.071 0.000 1.256 57 E HN 0.326 nan 8.360 nan 0.000 0.474 58 V N -1.512 118.480 119.914 0.129 0.000 3.206 58 V HA 0.643 4.764 4.120 0.002 0.000 0.305 58 V C -2.917 173.228 176.094 0.085 0.000 1.257 58 V CA -3.170 59.202 62.300 0.120 0.000 1.057 58 V CB 1.903 33.852 31.823 0.209 0.000 1.075 58 V HN 0.044 nan 8.190 nan 0.000 0.443 59 P HA 0.240 nan 4.420 nan 0.000 0.270 59 P C 0.734 178.058 177.300 0.040 0.000 1.223 59 P CA -0.221 62.903 63.100 0.040 0.000 0.785 59 P CB 0.611 32.333 31.700 0.038 0.000 0.923 60 L N 3.218 124.443 121.223 0.004 0.000 2.043 60 L HA -0.264 4.077 4.340 0.002 0.000 0.212 60 L C 2.170 179.045 176.870 0.009 0.000 1.075 60 L CA 2.500 57.329 54.840 -0.017 0.000 0.752 60 L CB -1.610 40.421 42.059 -0.047 0.000 0.891 60 L HN 0.455 nan 8.230 nan 0.000 0.432 61 A N -0.674 122.164 122.820 0.029 0.000 1.915 61 A HA -0.305 4.017 4.320 0.002 0.000 0.220 61 A C 2.329 179.967 177.584 0.091 0.000 1.198 61 A CA 2.454 54.523 52.037 0.055 0.000 0.647 61 A CB -0.584 18.452 19.000 0.059 0.000 0.825 61 A HN 0.577 nan 8.150 nan 0.000 0.456 62 K N -0.782 119.689 120.400 0.118 0.000 2.305 62 K HA 0.273 4.594 4.320 0.002 0.000 0.199 62 K C 1.181 177.907 176.600 0.210 0.000 1.047 62 K CA 0.428 56.837 56.287 0.203 0.000 0.976 62 K CB -0.178 32.458 32.500 0.227 0.000 0.765 62 K HN 0.508 nan 8.250 nan 0.000 0.474 68 P HA -0.076 nan 4.420 nan 0.000 0.215 68 P C 1.840 178.966 177.300 -0.290 0.000 1.153 68 P CA 2.127 64.857 63.100 -0.617 0.000 0.853 68 P CB 0.014 30.737 31.700 -1.629 0.000 0.788 69 V N 0.199 119.893 119.914 -0.368 0.000 2.282 69 V HA -0.284 3.837 4.120 0.002 0.000 0.249 69 V C 2.737 178.807 176.094 -0.039 0.000 1.057 69 V CA 2.265 64.451 62.300 -0.190 0.000 1.032 69 V CB -1.514 30.184 31.823 -0.209 0.000 0.645 69 V HN 0.180 nan 8.190 nan 0.000 0.447 70 C N 0.477 119.771 119.300 -0.009 0.000 2.448 70 C HA 0.086 4.547 4.460 0.002 0.000 0.280 70 C C 2.797 178.007 174.990 0.368 0.000 1.398 70 C CA 0.301 59.424 59.018 0.175 0.000 1.774 70 C CB -1.610 26.251 27.740 0.202 0.000 1.888 70 C HN 0.707 nan 8.230 nan 0.000 0.519 71 G N 0.682 109.609 108.800 0.212 0.000 2.404 71 G HA2 -0.129 3.832 3.960 0.002 0.000 0.215 71 G HA3 -0.129 3.832 3.960 0.002 0.000 0.215 71 G C 1.660 176.711 174.900 0.251 0.000 1.174 71 G CA 1.242 46.491 45.100 0.247 0.000 0.780 71 G HN 0.376 nan 8.290 nan 0.000 0.537 72 V N 1.736 121.732 119.914 0.137 0.000 2.343 72 V HA -0.089 4.033 4.120 0.002 0.000 0.247 72 V C 3.172 179.327 176.094 0.101 0.000 1.051 72 V CA 1.969 64.262 62.300 -0.011 0.000 1.036 72 V CB -1.165 30.439 31.823 -0.365 0.000 0.654 72 V HN 0.431 nan 8.190 nan 0.000 0.451 73 G N -0.656 108.283 108.800 0.232 0.000 2.476 73 G HA2 -0.356 3.605 3.960 0.002 0.000 0.218 73 G HA3 -0.356 3.605 3.960 0.002 0.000 0.218 73 G C 1.566 176.743 174.900 0.461 0.000 1.164 73 G CA 1.266 46.613 45.100 0.412 0.000 0.768 73 G HN 0.490 nan 8.290 nan 0.000 0.560 74 F N 1.059 121.277 119.950 0.447 0.000 2.102 74 F HA -0.072 4.457 4.527 0.003 0.000 0.298 74 F C 2.813 178.654 175.800 0.068 0.000 1.105 74 F CA 2.099 60.270 58.000 0.284 0.000 1.239 74 F CB -0.234 38.800 39.000 0.057 0.000 0.991 74 F HN 0.177 nan 8.300 nan 0.000 0.474 75 Q N 1.058 120.895 119.800 0.063 0.000 2.096 75 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 75 Q C 1.843 177.721 176.000 -0.203 0.000 0.982 75 Q CA 2.322 58.061 55.803 -0.106 0.000 0.850 75 Q CB -0.741 27.987 28.738 -0.017 0.000 0.901 75 Q HN 0.650 nan 8.270 nan 0.000 0.422 76 N N -0.348 118.259 118.700 -0.156 0.000 2.142 76 N HA -0.119 4.623 4.740 0.002 0.000 0.186 76 N C 1.855 177.019 175.510 -0.576 0.000 1.023 76 N CA 0.860 53.729 53.050 -0.301 0.000 0.852 76 N CB -0.087 38.241 38.487 -0.264 0.000 0.998 76 N HN 0.282 nan 8.380 nan 0.000 0.424 77 A N 1.483 123.991 122.820 -0.520 0.000 1.858 77 A HA -0.119 4.203 4.320 0.002 0.000 0.216 77 A C 2.140 179.539 177.584 -0.307 0.000 1.190 77 A CA 1.016 52.858 52.037 -0.326 0.000 0.617 77 A CB -0.747 18.261 19.000 0.013 0.000 0.827 77 A HN 0.195 nan 8.150 nan 0.000 0.443 78 L N 0.231 121.159 121.223 -0.493 0.000 2.046 78 L HA -0.017 4.324 4.340 0.002 0.000 0.208 78 L C 2.453 179.172 176.870 -0.252 0.000 1.077 78 L CA 2.273 56.855 54.840 -0.431 0.000 0.747 78 L CB -1.229 40.446 42.059 -0.640 0.000 0.896 78 L HN 0.331 nan 8.230 nan 0.000 0.432 79 G N -1.107 107.551 108.800 -0.238 0.000 2.450 79 G HA2 -0.281 3.680 3.960 0.002 0.000 0.220 79 G HA3 -0.281 3.680 3.960 0.002 0.000 0.220 79 G C 1.557 176.392 174.900 -0.108 0.000 1.130 79 G CA 0.779 45.788 45.100 -0.152 0.000 0.760 79 G HN 0.626 nan 8.290 nan 0.000 0.557 80 A N -0.256 122.494 122.820 -0.118 0.000 2.121 80 A HA 0.291 4.612 4.320 0.002 0.000 0.218 80 A C 2.191 179.753 177.584 -0.037 0.000 1.154 80 A CA 0.997 53.005 52.037 -0.049 0.000 0.679 80 A CB -0.118 18.886 19.000 0.006 0.000 0.795 80 A HN 0.398 nan 8.150 nan 0.000 0.458 81 L N -2.433 118.754 121.223 -0.060 0.000 2.717 81 L HA 0.346 4.688 4.340 0.002 0.000 0.239 81 L C 1.123 177.967 176.870 -0.042 0.000 1.086 81 L CA 0.223 55.038 54.840 -0.042 0.000 0.897 81 L CB 0.111 42.145 42.059 -0.042 0.000 1.214 81 L HN 0.307 nan 8.230 nan 0.000 0.508 82 A N 0.344 123.128 122.820 -0.061 0.000 2.281 82 A HA 0.686 5.007 4.320 0.002 0.000 0.329 82 A C -2.390 175.170 177.584 -0.040 0.000 1.122 82 A CA -1.318 50.689 52.037 -0.050 0.000 0.850 82 A CB -0.064 18.893 19.000 -0.071 0.000 1.207 82 A HN -0.129 nan 8.150 nan 0.000 0.495 83 P HA 0.147 nan 4.420 nan 0.000 0.267 83 P C -1.946 175.336 177.300 -0.030 0.000 1.200 83 P CA -0.934 62.152 63.100 -0.023 0.000 0.772 83 P CB 0.158 31.850 31.700 -0.015 0.000 0.855 84 P HA -0.152 nan 4.420 nan 0.000 0.223 84 P C 0.981 178.264 177.300 -0.027 0.000 1.151 84 P CA 1.235 64.318 63.100 -0.028 0.000 0.787 84 P CB 0.030 31.718 31.700 -0.019 0.000 0.788 85 E N 0.176 120.364 120.200 -0.019 0.000 2.347 85 E HA -0.019 4.332 4.350 0.002 0.000 0.196 85 E C 0.474 177.062 176.600 -0.021 0.000 1.008 85 E CA 0.306 56.698 56.400 -0.014 0.000 0.852 85 E CB -0.891 28.805 29.700 -0.005 0.000 0.783 85 E HN 0.059 nan 8.360 nan 0.000 0.505 86 V N 2.332 122.227 119.914 -0.031 0.000 2.446 86 V HA 0.235 4.356 4.120 0.002 0.000 0.276 86 V C 0.468 176.521 176.094 -0.068 0.000 1.030 86 V CA 0.120 62.396 62.300 -0.041 0.000 1.033 86 V CB 0.560 32.355 31.823 -0.046 0.000 0.993 86 V HN 0.323 nan 8.190 nan 0.000 0.477 87 A N 5.952 128.730 122.820 -0.069 0.000 2.274 87 A HA 0.712 5.033 4.320 0.002 0.000 0.309 87 A C -0.447 177.020 177.584 -0.196 0.000 1.226 87 A CA -0.433 51.515 52.037 -0.148 0.000 0.853 87 A CB 0.903 19.840 19.000 -0.105 0.000 1.146 87 A HN 0.636 nan 8.150 nan 0.000 0.518 88 V N 3.865 123.613 119.914 -0.277 0.000 2.398 88 V HA 0.395 4.516 4.120 0.002 0.000 0.286 88 V C -0.384 175.479 176.094 -0.386 0.000 1.026 88 V CA -0.321 61.858 62.300 -0.202 0.000 0.868 88 V CB 0.989 32.763 31.823 -0.082 0.000 0.982 88 V HN 1.017 nan 8.190 nan 0.000 0.443 89 H N 3.628 122.705 119.070 0.011 0.000 2.679 89 H HA 0.718 5.276 4.556 0.003 0.000 0.367 89 H C -0.853 174.471 175.328 -0.006 0.000 1.162 89 H CA -0.762 55.285 56.048 -0.003 0.000 1.181 89 H CB 1.937 31.730 29.762 0.052 0.000 1.693 89 H HN 0.477 nan 8.280 nan 0.000 0.538 90 L N 1.752 123.039 121.223 0.106 0.000 2.305 90 L HA 0.264 4.605 4.340 0.002 0.000 0.284 90 L C -0.151 176.827 176.870 0.179 0.000 1.013 90 L CA -0.722 54.173 54.840 0.091 0.000 0.819 90 L CB 1.283 43.374 42.059 0.054 0.000 1.227 90 L HN 0.601 nan 8.230 nan 0.000 0.417 91 D N 1.388 121.908 120.400 0.201 0.000 2.341 91 D HA -0.060 4.582 4.640 0.002 0.000 0.245 91 D C 0.483 177.053 176.300 0.451 0.000 1.106 91 D CA -0.192 53.993 54.000 0.308 0.000 0.905 91 D CB 1.519 42.424 40.800 0.175 0.000 1.202 91 D HN 0.561 nan 8.370 nan 0.000 0.426 92 W N 4.005 125.522 121.300 0.362 0.000 2.342 92 W HA -0.245 4.418 4.660 0.005 0.000 0.297 92 W C 1.638 178.229 176.519 0.120 0.000 1.213 92 W CA 1.763 59.317 57.345 0.347 0.000 1.251 92 W CB -0.159 29.356 29.460 0.091 0.000 1.136 92 W HN 0.520 nan 8.180 nan 0.000 0.526 93 N N -0.225 118.540 118.700 0.108 0.000 2.461 93 N HA 0.107 4.849 4.740 0.002 0.000 0.188 93 N C 1.439 176.854 175.510 -0.159 0.000 1.134 93 N CA 1.494 54.462 53.050 -0.136 0.000 0.878 93 N CB -0.307 38.222 38.487 0.070 0.000 0.972 93 N HN 0.328 nan 8.380 nan 0.000 0.456 94 G N -1.598 107.146 108.800 -0.093 0.000 2.213 94 G HA2 -0.170 3.792 3.960 0.002 0.000 0.226 94 G HA3 -0.170 3.792 3.960 0.002 0.000 0.226 94 G C 0.275 175.117 174.900 -0.096 0.000 0.992 94 G CA 0.041 45.078 45.100 -0.106 0.000 0.632 94 G HN 0.782 nan 8.290 nan 0.000 0.511 95 A N 0.426 123.207 122.820 -0.065 0.000 2.483 95 A HA 0.623 4.944 4.320 0.002 0.000 0.238 95 A C 0.520 178.047 177.584 -0.094 0.000 1.070 95 A CA 0.503 52.485 52.037 -0.091 0.000 0.770 95 A CB 0.230 19.189 19.000 -0.068 0.000 1.008 95 A HN 0.934 nan 8.150 nan 0.000 0.497 96 L N 2.096 123.230 121.223 -0.148 0.000 2.331 96 L HA 0.588 4.930 4.340 0.002 0.000 0.275 96 L C 0.456 177.261 176.870 -0.108 0.000 1.022 96 L CA -0.477 54.280 54.840 -0.138 0.000 0.812 96 L CB 1.454 43.354 42.059 -0.265 0.000 1.257 96 L HN 0.745 nan 8.230 nan 0.000 0.435 97 R N 3.279 123.745 120.500 -0.056 0.000 2.561 97 R HA 0.659 5.001 4.340 0.002 0.000 0.297 97 R C -1.293 175.013 176.300 0.010 0.000 0.969 97 R CA -0.706 55.365 56.100 -0.048 0.000 0.879 97 R CB 2.536 32.783 30.300 -0.088 0.000 1.178 97 R HN 0.517 nan 8.270 nan 0.000 0.445 98 I N 2.923 123.493 120.570 -0.000 0.000 2.436 98 I HA 0.156 4.328 4.170 0.002 0.000 0.289 98 I C -0.159 175.967 176.117 0.016 0.000 1.010 98 I CA -0.820 60.484 61.300 0.005 0.000 1.098 98 I CB 1.757 39.753 38.000 -0.006 0.000 1.266 98 I HN 0.620 nan 8.210 nan 0.000 0.434 99 N N 5.118 123.835 118.700 0.027 0.000 2.716 99 N HA -0.220 4.521 4.740 0.002 0.000 0.250 99 N C 0.949 176.500 175.510 0.069 0.000 1.033 99 N CA 1.342 54.421 53.050 0.048 0.000 0.727 99 N CB -0.904 37.598 38.487 0.026 0.000 0.950 99 N HN 1.186 nan 8.380 nan 0.000 0.541 100 G N -2.514 106.350 108.800 0.108 0.000 2.205 100 G HA2 -0.158 3.803 3.960 0.002 0.000 0.261 100 G HA3 -0.158 3.803 3.960 0.002 0.000 0.261 100 G C 0.162 175.076 174.900 0.023 0.000 0.980 100 G CA 0.821 45.976 45.100 0.092 0.000 0.632 100 G HN 1.187 nan 8.290 nan 0.000 0.533 101 A N -0.260 122.562 122.820 0.003 0.000 2.317 101 A HA 0.838 5.160 4.320 0.002 0.000 0.327 101 A C 0.409 177.961 177.584 -0.053 0.000 1.178 101 A CA -0.075 51.949 52.037 -0.022 0.000 0.817 101 A CB 0.888 19.883 19.000 -0.008 0.000 1.189 101 A HN 0.895 nan 8.150 nan 0.000 0.489 102 R N 0.881 121.339 120.500 -0.070 0.000 2.484 102 R HA 0.235 4.576 4.340 0.002 0.000 0.293 102 R C -0.644 175.608 176.300 -0.079 0.000 1.023 102 R CA 0.522 56.569 56.100 -0.088 0.000 1.037 102 R CB -0.087 30.165 30.300 -0.079 0.000 0.951 102 R HN 0.795 nan 8.270 nan 0.000 0.418 103 C N 5.250 124.491 119.300 -0.100 0.000 3.355 103 C HA 0.651 5.113 4.460 0.002 0.000 0.287 103 C C 0.056 174.950 174.990 -0.159 0.000 1.036 103 C CA 0.736 59.690 59.018 -0.107 0.000 1.246 103 C CB -1.078 26.611 27.740 -0.084 0.000 1.754 103 C HN 1.226 nan 8.230 nan 0.000 0.592 104 G N 4.026 112.725 108.800 -0.169 0.000 2.685 104 G HA2 0.177 4.139 3.960 0.002 0.000 0.387 104 G HA3 0.177 4.139 3.960 0.002 0.000 0.387 104 G C -0.997 173.754 174.900 -0.247 0.000 1.324 104 G CA -0.092 44.872 45.100 -0.227 0.000 0.878 104 G HN 1.680 nan 8.290 nan 0.000 0.527 105 R N -1.817 118.501 120.500 -0.304 0.000 2.687 105 R HA 0.671 5.012 4.340 0.002 0.000 0.265 105 R C -1.425 174.673 176.300 -0.337 0.000 1.048 105 R CA -1.203 54.727 56.100 -0.282 0.000 0.884 105 R CB 0.790 30.958 30.300 -0.220 0.000 1.258 105 R HN 0.694 nan 8.270 nan 0.000 0.469 106 L N 1.942 122.992 121.223 -0.289 0.000 2.309 106 L HA 0.620 4.961 4.340 0.002 0.000 0.282 106 L C 0.172 176.892 176.870 -0.250 0.000 1.036 106 L CA -0.789 53.900 54.840 -0.252 0.000 0.806 106 L CB 1.571 43.535 42.059 -0.158 0.000 1.220 106 L HN 0.517 nan 8.230 nan 0.000 0.429 107 R N 2.962 123.274 120.500 -0.314 0.000 2.832 107 R HA 0.732 5.074 4.340 0.002 0.000 0.271 107 R C -1.224 174.976 176.300 -0.168 0.000 0.996 107 R CA -0.925 54.936 56.100 -0.398 0.000 0.977 107 R CB 2.872 32.617 30.300 -0.925 0.000 1.168 107 R HN 0.508 nan 8.270 nan 0.000 0.482 108 I N 0.484 121.041 120.570 -0.021 0.000 2.619 108 I HA 0.655 4.827 4.170 0.002 0.000 0.292 108 I C -1.571 174.714 176.117 0.281 0.000 1.100 108 I CA -0.420 60.977 61.300 0.161 0.000 1.043 108 I CB 1.966 39.962 38.000 -0.007 0.000 1.239 108 I HN 0.788 nan 8.210 nan 0.000 0.420 109 A N 5.271 128.287 122.820 0.325 0.000 2.515 109 A HA 1.023 5.344 4.320 0.002 0.000 0.296 109 A C -1.406 176.223 177.584 0.075 0.000 1.094 109 A CA -0.085 52.085 52.037 0.222 0.000 0.718 109 A CB 1.811 20.965 19.000 0.257 0.000 1.307 109 A HN 1.148 nan 8.150 nan 0.000 0.408 110 A N -0.444 122.253 122.820 -0.205 0.000 2.583 110 A HA 0.718 5.040 4.320 0.002 0.000 0.289 110 A C 0.814 177.697 177.584 -1.168 0.000 1.151 110 A CA 0.362 51.987 52.037 -0.688 0.000 0.695 110 A CB 0.278 19.052 19.000 -0.377 0.000 1.290 110 A HN 2.017 nan 8.150 nan 0.000 0.419 111 S N -1.018 113.764 115.700 -1.530 0.000 2.522 111 S HA 0.216 4.687 4.470 0.002 0.000 0.227 111 S C 0.732 175.022 174.600 -0.518 0.000 0.986 111 S CA 1.372 58.816 58.200 -1.260 0.000 0.929 111 S CB -0.210 62.249 63.200 -1.235 0.000 0.769 111 S HN 1.456 nan 8.310 nan 0.000 0.529 112 T N 0.993 115.302 114.554 -0.408 0.000 2.883 112 T HA 0.457 4.809 4.350 0.002 0.000 0.301 112 T C -1.318 173.280 174.700 -0.170 0.000 1.158 112 T CA -0.260 61.709 62.100 -0.219 0.000 1.007 112 T CB 1.902 70.667 68.868 -0.172 0.000 1.186 112 T HN 0.217 nan 8.240 nan 0.000 0.499 113 D N 0.883 121.221 120.400 -0.104 0.000 2.469 113 D HA 0.151 4.792 4.640 0.002 0.000 0.215 113 D C -0.038 176.233 176.300 -0.049 0.000 1.154 113 D CA -0.261 53.696 54.000 -0.071 0.000 0.832 113 D CB 0.143 40.914 40.800 -0.048 0.000 1.008 113 D HN 0.400 nan 8.370 nan 0.000 0.506 114 D N 1.620 121.989 120.400 -0.051 0.000 2.325 114 D HA 0.140 4.781 4.640 0.002 0.000 0.251 114 D C -1.560 174.724 176.300 -0.028 0.000 1.196 114 D CA -2.120 51.861 54.000 -0.032 0.000 0.866 114 D CB 1.976 42.758 40.800 -0.031 0.000 1.101 114 D HN -0.145 nan 8.370 nan 0.000 0.476 115 P HA -0.100 nan 4.420 nan 0.000 0.218 115 P C 0.430 177.732 177.300 0.003 0.000 1.146 115 P CA 0.880 63.979 63.100 -0.001 0.000 0.813 115 P CB 0.359 32.067 31.700 0.014 0.000 0.778 116 D N -1.976 118.423 120.400 -0.000 0.000 2.333 116 D HA 0.004 4.646 4.640 0.002 0.000 0.208 116 D C 0.453 176.751 176.300 -0.003 0.000 0.984 116 D CA 0.838 54.840 54.000 0.003 0.000 0.873 116 D CB -0.343 40.458 40.800 0.003 0.000 0.935 116 D HN 0.152 nan 8.370 nan 0.000 0.521 117 T N 1.105 115.649 114.554 -0.016 0.000 2.856 117 T HA 0.114 4.465 4.350 0.002 0.000 0.292 117 T C 0.248 174.931 174.700 -0.029 0.000 0.980 117 T CA -0.434 61.651 62.100 -0.025 0.000 1.091 117 T CB 1.910 70.753 68.868 -0.042 0.000 0.936 117 T HN -0.040 nan 8.240 nan 0.000 0.503 118 Q N 3.969 123.756 119.800 -0.021 0.000 2.293 118 Q HA 0.200 4.542 4.340 0.002 0.000 0.263 118 Q C -2.291 173.678 176.000 -0.051 0.000 1.002 118 Q CA -1.661 54.132 55.803 -0.017 0.000 0.910 118 Q CB 0.538 29.278 28.738 0.004 0.000 1.185 118 Q HN 0.280 nan 8.270 nan 0.000 0.401 119 P HA 0.102 nan 4.420 nan 0.000 0.277 119 P C -0.622 176.607 177.300 -0.118 0.000 1.240 119 P CA -0.266 62.736 63.100 -0.162 0.000 0.798 119 P CB 0.830 32.386 31.700 -0.240 0.000 0.979 120 D N 0.221 120.529 120.400 -0.154 0.000 2.269 120 D HA 0.011 4.653 4.640 0.002 0.000 0.208 120 D C 0.256 176.631 176.300 0.126 0.000 0.963 120 D CA 1.334 55.335 54.000 0.000 0.000 0.864 120 D CB 0.138 40.984 40.800 0.077 0.000 0.936 120 D HN 0.551 nan 8.370 nan 0.000 0.505 121 W N -0.584 120.700 121.300 -0.026 0.000 3.153 121 W HA 0.581 5.243 4.660 0.003 0.000 0.316 121 W C -2.155 174.337 176.519 -0.046 0.000 1.255 121 W CA -0.982 56.340 57.345 -0.038 0.000 1.192 121 W CB 0.621 30.052 29.460 -0.049 0.000 1.400 121 W HN -0.289 nan 8.180 nan 0.000 0.568 122 L N 2.208 123.641 121.223 0.349 0.000 2.445 122 L HA 0.744 5.086 4.340 0.002 0.000 0.262 122 L C -1.560 175.495 176.870 0.309 0.000 0.974 122 L CA -0.684 54.301 54.840 0.242 0.000 0.822 122 L CB 2.193 44.269 42.059 0.028 0.000 1.339 122 L HN 0.312 nan 8.230 nan 0.000 0.409 123 V N 4.448 124.548 119.914 0.309 0.000 2.588 123 V HA 0.541 4.662 4.120 0.002 0.000 0.304 123 V C -0.671 175.584 176.094 0.269 0.000 1.042 123 V CA -0.640 61.777 62.300 0.194 0.000 0.877 123 V CB 2.116 33.956 31.823 0.028 0.000 0.996 123 V HN 0.453 nan 8.190 nan 0.000 0.425 124 V N 3.433 123.492 119.914 0.241 0.000 2.417 124 V HA 0.818 4.939 4.120 0.002 0.000 0.291 124 V C 0.585 176.914 176.094 0.391 0.000 1.024 124 V CA -0.234 62.235 62.300 0.282 0.000 0.861 124 V CB 1.740 33.668 31.823 0.176 0.000 0.985 124 V HN 0.979 nan 8.190 nan 0.000 0.436 125 G N 3.593 112.574 108.800 0.303 0.000 2.452 125 G HA2 0.657 4.618 3.960 0.002 0.000 0.324 125 G HA3 0.657 4.618 3.960 0.002 0.000 0.324 125 G C -1.594 173.257 174.900 -0.082 0.000 1.214 125 G CA -0.591 44.627 45.100 0.197 0.000 0.947 125 G HN 0.578 nan 8.290 nan 0.000 0.478 126 L N 0.827 121.938 121.223 -0.186 0.000 2.322 126 L HA 0.709 5.051 4.340 0.002 0.000 0.281 126 L C -1.281 175.390 176.870 -0.332 0.000 1.014 126 L CA -0.734 53.825 54.840 -0.468 0.000 0.815 126 L CB 1.987 43.444 42.059 -1.003 0.000 1.247 126 L HN 0.400 nan 8.230 nan 0.000 0.421 127 D N 4.713 124.909 120.400 -0.340 0.000 2.492 127 D HA 0.581 5.222 4.640 0.002 0.000 0.248 127 D C -1.443 174.686 176.300 -0.286 0.000 1.101 127 D CA 0.048 53.897 54.000 -0.252 0.000 0.840 127 D CB 1.930 42.607 40.800 -0.205 0.000 1.209 127 D HN 0.424 nan 8.370 nan 0.000 0.524 128 L N 4.342 125.419 121.223 -0.243 0.000 2.404 128 L HA 0.527 4.868 4.340 0.002 0.000 0.272 128 L C -2.682 174.071 176.870 -0.194 0.000 0.980 128 L CA -1.976 52.716 54.840 -0.246 0.000 0.836 128 L CB 1.922 43.826 42.059 -0.260 0.000 1.238 128 L HN 0.144 nan 8.230 nan 0.000 0.408 129 P HA 0.177 nan 4.420 nan 0.000 0.276 129 P C 0.098 177.244 177.300 -0.256 0.000 1.230 129 P CA -0.086 62.920 63.100 -0.156 0.000 0.776 129 P CB 1.376 33.013 31.700 -0.105 0.000 0.888 130 L N 1.095 122.133 121.223 -0.309 0.000 2.349 130 L HA 0.244 4.586 4.340 0.002 0.000 0.200 130 L C 0.720 177.189 176.870 -0.668 0.000 1.064 130 L CA 0.726 55.149 54.840 -0.695 0.000 0.821 130 L CB -0.140 41.494 42.059 -0.708 0.000 1.027 130 L HN 0.349 nan 8.230 nan 0.000 0.476 131 W N -0.208 121.073 121.300 -0.033 0.000 2.706 131 W HA 0.406 5.067 4.660 0.002 0.000 0.346 131 W C -2.282 174.238 176.519 0.001 0.000 1.071 131 W CA -2.126 55.240 57.345 0.035 0.000 1.206 131 W CB 0.665 30.172 29.460 0.077 0.000 1.413 131 W HN -0.316 nan 8.180 nan 0.000 0.542 132 P HA 0.078 nan 4.420 nan 0.000 0.276 132 P C -0.509 176.862 177.300 0.118 0.000 1.230 132 P CA -0.276 62.910 63.100 0.143 0.000 0.776 132 P CB 0.664 32.435 31.700 0.119 0.000 0.888 133 E N 0.404 120.647 120.200 0.072 0.000 2.180 133 E HA 0.409 4.761 4.350 0.002 0.000 0.283 133 E C 1.024 177.645 176.600 0.035 0.000 1.061 133 E CA -0.588 55.843 56.400 0.052 0.000 0.861 133 E CB 0.222 29.942 29.700 0.034 0.000 1.056 133 E HN 0.661 nan 8.360 nan 0.000 0.407 134 G N 1.641 110.459 108.800 0.030 0.000 3.502 134 G HA2 0.014 3.976 3.960 0.002 0.000 0.267 134 G HA3 0.014 3.976 3.960 0.002 0.000 0.267 134 G C 0.681 175.588 174.900 0.011 0.000 1.090 134 G CA 0.095 45.207 45.100 0.019 0.000 0.795 134 G HN 0.674 nan 8.290 nan 0.000 0.535 135 D N -0.017 120.390 120.400 0.012 0.000 2.347 135 D HA 0.083 4.725 4.640 0.002 0.000 0.215 135 D C 1.712 178.015 176.300 0.006 0.000 0.976 135 D CA 0.772 54.777 54.000 0.008 0.000 0.884 135 D CB -0.316 40.490 40.800 0.009 0.000 0.915 135 D HN 0.489 nan 8.370 nan 0.000 0.526 136 G N -0.394 108.410 108.800 0.006 0.000 2.159 136 G HA2 -0.137 3.824 3.960 0.002 0.000 0.227 136 G HA3 -0.137 3.824 3.960 0.002 0.000 0.227 136 G C 0.591 175.492 174.900 0.003 0.000 0.986 136 G CA -0.004 45.098 45.100 0.004 0.000 0.651 136 G HN 0.748 nan 8.290 nan 0.000 0.523 137 G N 0.104 108.906 108.800 0.003 0.000 2.406 137 G HA2 0.655 4.616 3.960 0.002 0.000 0.251 137 G HA3 0.655 4.616 3.960 0.002 0.000 0.251 137 G C 0.268 175.167 174.900 -0.002 0.000 1.271 137 G CA 0.966 46.066 45.100 0.001 0.000 0.859 137 G HN 1.418 nan 8.290 nan 0.000 0.540 138 E N 0.385 120.583 120.200 -0.004 0.000 2.417 138 E HA 0.470 4.822 4.350 0.002 0.000 0.261 138 E C 0.339 176.932 176.600 -0.011 0.000 1.000 138 E CA 0.329 56.725 56.400 -0.006 0.000 0.919 138 E CB 0.861 30.558 29.700 -0.006 0.000 0.955 138 E HN 0.755 nan 8.360 nan 0.000 0.455 139 T N 2.301 116.847 114.554 -0.013 0.000 2.956 139 T HA 0.551 4.902 4.350 0.002 0.000 0.312 139 T C -1.948 172.738 174.700 -0.023 0.000 1.151 139 T CA -0.443 61.645 62.100 -0.021 0.000 1.024 139 T CB 1.780 70.636 68.868 -0.020 0.000 1.140 139 T HN 0.394 nan 8.240 nan 0.000 0.473 140 P HA 0.224 nan 4.420 nan 0.000 0.236 140 P C -0.327 176.950 177.300 -0.039 0.000 1.177 140 P CA 0.077 63.156 63.100 -0.035 0.000 0.773 140 P CB 0.161 31.835 31.700 -0.044 0.000 0.878 141 D N 1.170 121.545 120.400 -0.042 0.000 2.389 141 D HA 0.038 4.680 4.640 0.002 0.000 0.247 141 D C 0.940 177.223 176.300 -0.028 0.000 1.128 141 D CA 0.220 54.193 54.000 -0.046 0.000 0.884 141 D CB 1.370 42.139 40.800 -0.052 0.000 1.194 141 D HN 0.263 nan 8.370 nan 0.000 0.441 142 E N 0.035 120.218 120.200 -0.029 0.000 2.431 142 E HA 0.048 4.399 4.350 0.002 0.000 0.200 142 E C 0.699 177.296 176.600 -0.006 0.000 0.995 142 E CA 0.205 56.597 56.400 -0.014 0.000 0.915 142 E CB 0.925 30.617 29.700 -0.014 0.000 0.930 142 E HN 0.287 nan 8.360 nan 0.000 0.496 143 T N -0.814 113.731 114.554 -0.015 0.000 2.618 143 T HA 0.730 5.081 4.350 0.002 0.000 0.293 143 T C -1.874 172.811 174.700 -0.025 0.000 1.093 143 T CA -0.208 61.889 62.100 -0.005 0.000 1.061 143 T CB 1.647 70.512 68.868 -0.005 0.000 1.498 143 T HN 0.027 nan 8.240 nan 0.000 0.494 144 A N 0.418 123.219 122.820 -0.033 0.000 2.587 144 A HA 0.698 5.019 4.320 0.002 0.000 0.293 144 A C 0.379 177.871 177.584 -0.154 0.000 1.087 144 A CA -0.532 51.449 52.037 -0.094 0.000 0.692 144 A CB 1.107 20.076 19.000 -0.052 0.000 1.291 144 A HN 0.825 nan 8.150 nan 0.000 0.407 145 L N 0.448 121.500 121.223 -0.286 0.000 2.013 145 L HA -0.154 4.187 4.340 0.002 0.000 0.212 145 L C 1.714 178.428 176.870 -0.261 0.000 1.073 145 L CA 2.447 57.098 54.840 -0.315 0.000 0.753 145 L CB -0.629 41.129 42.059 -0.501 0.000 0.890 145 L HN 0.818 nan 8.230 nan 0.000 0.432 146 Y N -0.922 119.116 120.300 -0.437 0.000 2.561 146 Y HA 0.180 4.732 4.550 0.003 0.000 0.291 146 Y C 2.311 178.058 175.900 -0.256 0.000 1.141 146 Y CA 0.149 57.902 58.100 -0.578 0.000 1.303 146 Y CB -1.210 36.339 38.460 -1.519 0.000 1.015 146 Y HN 0.258 nan 8.280 nan 0.000 0.547 147 A N -0.443 122.389 122.820 0.019 0.000 2.119 147 A HA 0.003 4.325 4.320 0.002 0.000 0.216 147 A C 1.501 179.124 177.584 0.066 0.000 1.152 147 A CA 0.889 52.997 52.037 0.118 0.000 0.708 147 A CB -0.074 18.998 19.000 0.119 0.000 0.805 147 A HN 0.119 nan 8.150 nan 0.000 0.460 148 E N -0.905 119.310 120.200 0.024 0.000 2.585 148 E HA 0.294 4.645 4.350 0.002 0.000 0.206 148 E C 0.781 177.392 176.600 0.017 0.000 1.007 148 E CA 0.390 56.799 56.400 0.015 0.000 1.028 148 E CB -0.033 29.662 29.700 -0.009 0.000 1.087 148 E HN 0.673 nan 8.360 nan 0.000 0.455 149 G N 0.559 109.380 108.800 0.034 0.000 2.141 149 G HA2 -0.277 3.684 3.960 0.002 0.000 0.242 149 G HA3 -0.277 3.684 3.960 0.002 0.000 0.242 149 G C 0.759 175.674 174.900 0.025 0.000 0.982 149 G CA 0.163 45.280 45.100 0.028 0.000 0.662 149 G HN 0.378 nan 8.290 nan 0.000 0.527 150 C N 1.069 120.399 119.300 0.050 0.000 2.647 150 C HA 0.659 5.120 4.460 0.002 0.000 0.296 150 C C 2.517 177.580 174.990 0.123 0.000 1.403 150 C CA 0.299 59.360 59.018 0.072 0.000 1.781 150 C CB -0.660 27.113 27.740 0.054 0.000 2.464 150 C HN 0.874 nan 8.230 nan 0.000 0.559 151 A N 0.907 123.726 122.820 -0.001 0.000 2.070 151 A HA -0.044 4.278 4.320 0.002 0.000 0.220 151 A C 1.772 179.224 177.584 -0.220 0.000 1.159 151 A CA 2.213 54.105 52.037 -0.241 0.000 0.656 151 A CB -0.575 18.347 19.000 -0.130 0.000 0.800 151 A HN 0.660 nan 8.150 nan 0.000 0.453 152 D N -0.901 119.451 120.400 -0.081 0.000 2.340 152 D HA 0.400 5.041 4.640 0.002 0.000 0.220 152 D C 0.320 176.606 176.300 -0.024 0.000 1.039 152 D CA 0.615 54.581 54.000 -0.057 0.000 0.866 152 D CB -0.265 40.516 40.800 -0.032 0.000 0.913 152 D HN 0.198 nan 8.370 nan 0.000 0.523 153 V N 1.048 120.977 119.914 0.025 0.000 2.385 153 V HA 0.610 4.731 4.120 0.002 0.000 0.269 153 V C 0.703 176.865 176.094 0.114 0.000 1.043 153 V CA -1.098 61.242 62.300 0.066 0.000 0.906 153 V CB 0.556 32.427 31.823 0.080 0.000 0.995 153 V HN 0.550 nan 8.190 nan 0.000 0.467 154 A N 4.262 127.117 122.820 0.059 0.000 2.363 154 A HA 0.689 5.010 4.320 0.002 0.000 0.270 154 A C 1.393 179.022 177.584 0.075 0.000 1.121 154 A CA 0.246 52.324 52.037 0.068 0.000 0.800 154 A CB 0.908 19.922 19.000 0.024 0.000 1.052 154 A HN 1.162 nan 8.150 nan 0.000 0.493 155 A N 3.867 126.746 122.820 0.100 0.000 1.877 155 A HA 0.007 4.328 4.320 0.002 0.000 0.216 155 A C -0.247 177.349 177.584 0.021 0.000 1.186 155 A CA 1.915 53.985 52.037 0.055 0.000 0.620 155 A CB -1.499 17.537 19.000 0.060 0.000 0.822 155 A HN 0.601 nan 8.150 nan 0.000 0.443 156 P HA -0.160 nan 4.420 nan 0.000 0.215 156 P C 1.377 178.639 177.300 -0.064 0.000 1.153 156 P CA 1.078 64.144 63.100 -0.057 0.000 0.853 156 P CB -0.129 31.536 31.700 -0.058 0.000 0.788 157 R N -0.865 119.617 120.500 -0.030 0.000 2.092 157 R HA -0.039 4.302 4.340 0.002 0.000 0.231 157 R C 2.207 178.514 176.300 0.011 0.000 1.119 157 R CA 0.768 56.853 56.100 -0.023 0.000 0.970 157 R CB -1.841 28.452 30.300 -0.012 0.000 0.864 157 R HN 0.242 nan 8.270 nan 0.000 0.440 158 L N 1.186 122.424 121.223 0.024 0.000 2.017 158 L HA -0.133 4.209 4.340 0.002 0.000 0.208 158 L C 2.187 179.141 176.870 0.140 0.000 1.073 158 L CA 1.382 56.252 54.840 0.049 0.000 0.745 158 L CB -0.786 41.282 42.059 0.015 0.000 0.894 158 L HN 0.086 nan 8.230 nan 0.000 0.432 159 L N -0.146 121.152 121.223 0.125 0.000 1.989 159 L HA -0.247 4.094 4.340 0.002 0.000 0.211 159 L C 2.389 179.425 176.870 0.278 0.000 1.071 159 L CA 1.994 56.972 54.840 0.229 0.000 0.749 159 L CB -0.843 41.280 42.059 0.107 0.000 0.890 159 L HN 0.425 nan 8.230 nan 0.000 0.431 160 E N -0.948 119.283 120.200 0.053 0.000 2.085 160 E HA -0.202 4.150 4.350 0.002 0.000 0.194 160 E C 2.131 178.811 176.600 0.133 0.000 0.994 160 E CA 1.542 57.927 56.400 -0.024 0.000 0.801 160 E CB -0.172 29.434 29.700 -0.157 0.000 0.743 160 E HN 0.517 nan 8.360 nan 0.000 0.453 161 S N 0.175 115.973 115.700 0.163 0.000 2.383 161 S HA -0.143 4.329 4.470 0.002 0.000 0.227 161 S C 1.311 176.149 174.600 0.397 0.000 1.026 161 S CA 0.762 59.108 58.200 0.244 0.000 0.981 161 S CB -0.267 63.055 63.200 0.204 0.000 0.818 161 S HN 0.425 nan 8.310 nan 0.000 0.472 162 W N 2.784 124.197 121.300 0.189 0.000 2.354 162 W HA -0.139 4.522 4.660 0.002 0.000 0.315 162 W C 2.471 179.135 176.519 0.243 0.000 1.206 162 W CA 1.239 58.719 57.345 0.225 0.000 1.290 162 W CB -1.004 28.600 29.460 0.239 0.000 1.152 162 W HN 0.241 nan 8.180 nan 0.000 0.489 163 A N 0.774 123.706 122.820 0.186 0.000 1.892 163 A HA -0.247 4.075 4.320 0.002 0.000 0.218 163 A C 2.144 179.727 177.584 -0.002 0.000 1.188 163 A CA 2.183 54.213 52.037 -0.012 0.000 0.631 163 A CB -0.916 18.260 19.000 0.293 0.000 0.822 163 A HN 0.408 nan 8.150 nan 0.000 0.447 164 R N -1.761 118.785 120.500 0.076 0.000 2.073 164 R HA -0.142 4.199 4.340 0.002 0.000 0.234 164 R C 2.157 178.425 176.300 -0.053 0.000 1.134 164 R CA 1.873 57.964 56.100 -0.014 0.000 0.952 164 R CB -0.479 29.771 30.300 -0.083 0.000 0.850 164 R HN 0.760 nan 8.270 nan 0.000 0.433 165 H N -0.949 118.162 119.070 0.070 0.000 2.389 165 H HA -0.066 4.491 4.556 0.003 0.000 0.299 165 H C 2.277 177.729 175.328 0.207 0.000 1.081 165 H CA 1.442 57.577 56.048 0.143 0.000 1.345 165 H CB -0.107 29.779 29.762 0.208 0.000 1.393 165 H HN 0.196 nan 8.280 nan 0.000 0.520 166 C N 0.107 119.483 119.300 0.127 0.000 2.413 166 C HA -0.141 4.321 4.460 0.002 0.000 0.276 166 C C 2.752 177.765 174.990 0.040 0.000 1.236 166 C CA 0.920 59.939 59.018 0.002 0.000 1.735 166 C CB -0.972 26.523 27.740 -0.409 0.000 2.031 166 C HN 0.518 nan 8.230 nan 0.000 0.474 167 L N 0.507 121.723 121.223 -0.012 0.000 2.046 167 L HA -0.148 4.194 4.340 0.002 0.000 0.208 167 L C 2.510 179.393 176.870 0.022 0.000 1.077 167 L CA 2.465 57.301 54.840 -0.006 0.000 0.747 167 L CB -1.070 40.977 42.059 -0.021 0.000 0.896 167 L HN 0.530 nan 8.230 nan 0.000 0.432 168 H N -1.743 117.278 119.070 -0.081 0.000 2.319 168 H HA -0.266 4.292 4.556 0.002 0.000 0.297 168 H C 1.814 177.029 175.328 -0.189 0.000 1.097 168 H CA 2.649 58.578 56.048 -0.198 0.000 1.285 168 H CB -0.541 29.015 29.762 -0.342 0.000 1.368 168 H HN 0.490 nan 8.280 nan 0.000 0.495 169 W N -0.033 121.291 121.300 0.040 0.000 2.436 169 W HA 0.043 4.705 4.660 0.004 0.000 0.284 169 W C 2.370 178.913 176.519 0.040 0.000 1.225 169 W CA 0.593 57.955 57.345 0.029 0.000 1.271 169 W CB 0.010 29.547 29.460 0.129 0.000 1.114 169 W HN 0.202 nan 8.180 nan 0.000 0.559 170 I N 0.547 121.240 120.570 0.205 0.000 2.252 170 I HA -0.312 3.859 4.170 0.002 0.000 0.245 170 I C 2.038 178.284 176.117 0.215 0.000 1.102 170 I CA 1.060 62.457 61.300 0.161 0.000 1.385 170 I CB -0.531 37.492 38.000 0.038 0.000 1.064 170 I HN -0.010 nan 8.210 nan 0.000 0.414 171 N N 1.001 119.747 118.700 0.076 0.000 2.166 171 N HA -0.138 4.604 4.740 0.002 0.000 0.186 171 N C 1.911 177.437 175.510 0.027 0.000 1.019 171 N CA 1.207 54.276 53.050 0.032 0.000 0.856 171 N CB -0.265 38.190 38.487 -0.053 0.000 0.993 171 N HN 0.365 nan 8.380 nan 0.000 0.426 172 R N -0.701 119.786 120.500 -0.022 0.000 2.092 172 R HA -0.109 4.232 4.340 0.002 0.000 0.231 172 R C 2.042 178.448 176.300 0.175 0.000 1.119 172 R CA 0.968 57.076 56.100 0.013 0.000 0.970 172 R CB -0.363 29.894 30.300 -0.072 0.000 0.864 172 R HN 0.342 nan 8.270 nan 0.000 0.440 173 W N 2.440 123.796 121.300 0.093 0.000 2.335 173 W HA -0.237 4.425 4.660 0.002 0.000 0.311 173 W C 1.597 178.152 176.519 0.059 0.000 1.213 173 W CA 1.932 59.338 57.345 0.102 0.000 1.274 173 W CB -0.367 29.154 29.460 0.101 0.000 1.148 173 W HN 0.051 nan 8.180 nan 0.000 0.498 174 D N -0.002 120.497 120.400 0.164 0.000 2.178 174 D HA -0.216 4.426 4.640 0.002 0.000 0.201 174 D C 1.503 177.712 176.300 -0.153 0.000 0.980 174 D CA 1.594 55.544 54.000 -0.083 0.000 0.842 174 D CB -0.185 40.691 40.800 0.126 0.000 0.948 174 D HN 0.354 nan 8.370 nan 0.000 0.472 175 E N -1.230 118.925 120.200 -0.075 0.000 2.494 175 E HA 0.220 4.572 4.350 0.002 0.000 0.193 175 E C 1.043 177.590 176.600 -0.089 0.000 1.074 175 E CA 0.359 56.717 56.400 -0.071 0.000 0.867 175 E CB 0.306 29.983 29.700 -0.038 0.000 0.924 175 E HN 0.372 nan 8.360 nan 0.000 0.502 176 G N 1.770 110.477 108.800 -0.155 0.000 2.131 176 G HA2 -0.284 3.678 3.960 0.002 0.000 0.223 176 G HA3 -0.284 3.678 3.960 0.002 0.000 0.223 176 G C 0.174 175.046 174.900 -0.046 0.000 0.990 176 G CA -0.166 44.847 45.100 -0.146 0.000 0.671 176 G HN 0.349 nan 8.290 nan 0.000 0.521 177 E N -0.132 120.081 120.200 0.022 0.000 2.304 177 E HA 0.284 4.635 4.350 0.002 0.000 0.212 177 E C 2.038 178.763 176.600 0.208 0.000 1.185 177 E CA -0.450 56.023 56.400 0.122 0.000 1.326 177 E CB 0.283 30.081 29.700 0.163 0.000 1.283 177 E HN 0.397 nan 8.360 nan 0.000 0.440 178 L N 1.099 122.427 121.223 0.174 0.000 2.043 178 L HA -0.264 4.078 4.340 0.002 0.000 0.212 178 L C 2.377 179.449 176.870 0.338 0.000 1.075 178 L CA 2.097 57.117 54.840 0.300 0.000 0.752 178 L CB -0.446 41.764 42.059 0.251 0.000 0.891 178 L HN 0.112 nan 8.230 nan 0.000 0.432 179 E N -1.248 119.090 120.200 0.230 0.000 2.085 179 E HA -0.224 4.128 4.350 0.002 0.000 0.194 179 E C 2.118 178.859 176.600 0.236 0.000 0.994 179 E CA 1.674 58.193 56.400 0.199 0.000 0.801 179 E CB -0.756 29.009 29.700 0.107 0.000 0.743 179 E HN 0.787 nan 8.360 nan 0.000 0.453 180 T N 0.517 115.214 114.554 0.239 0.000 2.777 180 T HA 0.002 4.354 4.350 0.002 0.000 0.266 180 T C 1.942 176.801 174.700 0.265 0.000 1.040 180 T CA 1.388 63.646 62.100 0.262 0.000 1.141 180 T CB -0.331 68.726 68.868 0.315 0.000 0.868 180 T HN 0.314 nan 8.240 nan 0.000 0.444 181 I N 0.407 121.150 120.570 0.288 0.000 2.163 181 I HA -0.234 3.938 4.170 0.002 0.000 0.243 181 I C 2.650 178.915 176.117 0.246 0.000 1.085 181 I CA 1.329 62.732 61.300 0.173 0.000 1.347 181 I CB -0.421 37.737 38.000 0.264 0.000 1.044 181 I HN 0.338 nan 8.210 nan 0.000 0.408 182 H N 0.510 119.757 119.070 0.296 0.000 2.319 182 H HA -0.151 4.406 4.556 0.002 0.000 0.297 182 H C 2.305 177.794 175.328 0.268 0.000 1.097 182 H CA 1.916 58.122 56.048 0.263 0.000 1.285 182 H CB -0.485 29.294 29.762 0.028 0.000 1.368 182 H HN 0.410 nan 8.280 nan 0.000 0.495 183 G N 0.834 109.816 108.800 0.303 0.000 2.418 183 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 183 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 183 G C 1.651 176.652 174.900 0.170 0.000 1.158 183 G CA 0.472 45.697 45.100 0.208 0.000 0.771 183 G HN 0.329 nan 8.290 nan 0.000 0.545 184 E N -0.142 120.135 120.200 0.129 0.000 2.085 184 E HA -0.151 4.201 4.350 0.002 0.000 0.194 184 E C 2.010 178.649 176.600 0.066 0.000 0.994 184 E CA 0.870 57.290 56.400 0.034 0.000 0.801 184 E CB -0.403 29.184 29.700 -0.187 0.000 0.743 184 E HN 0.688 nan 8.360 nan 0.000 0.453 185 W N 2.197 123.499 121.300 0.003 0.000 2.381 185 W HA -0.136 4.524 4.660 0.001 0.000 0.301 185 W C 2.579 179.179 176.519 0.135 0.000 1.205 185 W CA 1.949 59.335 57.345 0.068 0.000 1.285 185 W CB -0.108 29.439 29.460 0.145 0.000 1.133 185 W HN -0.025 nan 8.180 nan 0.000 0.521 186 R N 0.146 120.828 120.500 0.303 0.000 2.105 186 R HA -0.128 4.213 4.340 0.002 0.000 0.239 186 R C 2.267 178.523 176.300 -0.074 0.000 1.135 186 R CA 2.002 58.170 56.100 0.114 0.000 0.967 186 R CB -1.157 29.265 30.300 0.202 0.000 0.861 186 R HN 0.296 nan 8.270 nan 0.000 0.442 187 G N 0.554 109.335 108.800 -0.032 0.000 2.470 187 G HA2 -0.155 3.807 3.960 0.002 0.000 0.220 187 G HA3 -0.155 3.807 3.960 0.002 0.000 0.220 187 G C 1.293 176.158 174.900 -0.058 0.000 1.121 187 G CA 0.500 45.579 45.100 -0.034 0.000 0.766 187 G HN 0.303 nan 8.290 nan 0.000 0.553 188 L N 0.295 121.421 121.223 -0.161 0.000 2.616 188 L HA 0.376 4.717 4.340 0.002 0.000 0.229 188 L C 1.597 178.352 176.870 -0.192 0.000 1.110 188 L CA -0.362 54.396 54.840 -0.136 0.000 0.884 188 L CB 0.111 42.046 42.059 -0.207 0.000 1.115 188 L HN 0.156 nan 8.230 nan 0.000 0.481 189 A N -0.149 122.397 122.820 -0.458 0.000 2.488 189 A HA 0.048 4.370 4.320 0.002 0.000 0.249 189 A C -0.344 177.173 177.584 -0.112 0.000 1.083 189 A CA 0.030 51.750 52.037 -0.529 0.000 0.768 189 A CB -0.355 18.228 19.000 -0.695 0.000 1.017 189 A HN 0.354 nan 8.150 nan 0.000 0.496 190 H N 1.571 120.613 119.070 -0.047 0.000 2.690 190 H HA 0.478 5.035 4.556 0.002 0.000 0.314 190 H C 0.863 176.245 175.328 0.090 0.000 1.069 190 H CA 1.281 57.312 56.048 -0.029 0.000 1.436 190 H CB 0.217 30.005 29.762 0.043 0.000 1.462 190 H HN 1.562 nan 8.280 nan 0.000 0.511 194 E N 0.284 120.458 120.200 -0.044 0.000 2.264 194 E HA 0.705 5.057 4.350 0.002 0.000 0.260 194 E C 0.266 176.886 176.600 0.032 0.000 0.961 194 E CA -0.501 55.888 56.400 -0.019 0.000 0.834 194 E CB 1.708 31.374 29.700 -0.057 0.000 1.230 194 E HN 0.269 nan 8.360 nan 0.000 0.412 195 A N 1.040 123.871 122.820 0.018 0.000 2.483 195 A HA 0.344 4.666 4.320 0.002 0.000 0.238 195 A C 0.266 177.873 177.584 0.038 0.000 1.070 195 A CA 0.376 52.429 52.037 0.028 0.000 0.770 195 A CB 0.062 19.071 19.000 0.015 0.000 1.008 195 A HN 0.479 nan 8.150 nan 0.000 0.497 196 R N 0.020 120.538 120.500 0.031 0.000 2.594 196 R HA 0.523 4.864 4.340 0.002 0.000 0.265 196 R C -1.437 174.852 176.300 -0.019 0.000 1.070 196 R CA -0.018 56.087 56.100 0.009 0.000 0.909 196 R CB 1.403 31.701 30.300 -0.004 0.000 1.243 196 R HN 0.662 nan 8.270 nan 0.000 0.455 197 T N 2.553 117.091 114.554 -0.027 0.000 2.807 197 T HA 0.617 4.968 4.350 0.002 0.000 0.279 197 T C -1.269 173.395 174.700 -0.060 0.000 0.993 197 T CA -0.541 61.534 62.100 -0.041 0.000 0.970 197 T CB 1.415 70.270 68.868 -0.022 0.000 0.950 197 T HN 0.511 nan 8.240 nan 0.000 0.441 198 E N 1.423 121.570 120.200 -0.090 0.000 2.354 198 E HA 0.544 4.895 4.350 0.002 0.000 0.283 198 E C -0.372 176.175 176.600 -0.089 0.000 0.938 198 E CA -0.103 56.243 56.400 -0.091 0.000 0.777 198 E CB 1.211 30.794 29.700 -0.196 0.000 1.222 198 E HN 0.792 nan 8.360 nan 0.000 0.423 199 A N 3.098 125.897 122.820 -0.035 0.000 2.704 199 A HA 0.012 4.333 4.320 0.002 0.000 0.299 199 A C 1.405 178.947 177.584 -0.069 0.000 1.507 199 A CA 2.070 54.087 52.037 -0.034 0.000 0.776 199 A CB -2.407 16.577 19.000 -0.027 0.000 1.027 199 A HN 2.072 nan 8.150 nan 0.000 0.475 200 G N -2.360 106.402 108.800 -0.063 0.000 2.155 200 G HA2 -0.269 3.693 3.960 0.002 0.000 0.257 200 G HA3 -0.269 3.693 3.960 0.002 0.000 0.257 200 G C 0.123 174.956 174.900 -0.112 0.000 0.983 200 G CA 1.220 46.279 45.100 -0.069 0.000 0.676 200 G HN 1.261 nan 8.290 nan 0.000 0.528 201 R N -0.472 119.934 120.500 -0.158 0.000 2.740 201 R HA 0.750 5.091 4.340 0.002 0.000 0.282 201 R C -0.511 175.708 176.300 -0.135 0.000 0.969 201 R CA -0.380 55.579 56.100 -0.234 0.000 0.918 201 R CB 1.936 31.925 30.300 -0.519 0.000 1.175 201 R HN 0.149 nan 8.270 nan 0.000 0.464 202 S N -0.240 115.416 115.700 -0.073 0.000 2.568 202 S HA 0.932 5.404 4.470 0.002 0.000 0.293 202 S C -0.662 173.959 174.600 0.035 0.000 1.089 202 S CA -0.426 57.763 58.200 -0.019 0.000 0.945 202 S CB 2.226 65.421 63.200 -0.008 0.000 1.077 202 S HN 0.844 nan 8.310 nan 0.000 0.485 203 G N 0.520 109.341 108.800 0.034 0.000 2.336 203 G HA2 0.378 4.339 3.960 0.002 0.000 0.286 203 G HA3 0.378 4.339 3.960 0.002 0.000 0.286 203 G C -1.526 173.403 174.900 0.048 0.000 1.269 203 G CA -0.597 44.535 45.100 0.053 0.000 0.873 203 G HN 0.623 nan 8.290 nan 0.000 0.494 204 T N 1.255 115.842 114.554 0.056 0.000 2.799 204 T HA 0.449 4.801 4.350 0.002 0.000 0.286 204 T C -0.700 174.081 174.700 0.135 0.000 0.973 204 T CA -0.111 62.031 62.100 0.069 0.000 1.035 204 T CB 1.101 69.988 68.868 0.032 0.000 0.932 204 T HN 0.535 nan 8.240 nan 0.000 0.469 205 F N 5.102 125.025 119.950 -0.044 0.000 2.494 205 F HA 0.256 4.785 4.527 0.003 0.000 0.351 205 F C 0.601 176.382 175.800 -0.031 0.000 1.205 205 F CA -1.605 56.364 58.000 -0.052 0.000 1.125 205 F CB -0.397 38.572 39.000 -0.051 0.000 1.268 205 F HN 0.424 nan 8.300 nan 0.000 0.593 206 L N 5.009 126.296 121.223 0.107 0.000 2.068 206 L HA 0.370 4.712 4.340 0.002 0.000 0.204 206 L C 1.214 177.986 176.870 -0.164 0.000 1.076 206 L CA 1.798 56.611 54.840 -0.046 0.000 0.753 206 L CB -0.695 41.373 42.059 0.016 0.000 0.910 206 L HN 0.755 nan 8.230 nan 0.000 0.439 207 G N -2.169 106.588 108.800 -0.073 0.000 2.392 207 G HA2 0.421 4.382 3.960 0.002 0.000 0.260 207 G HA3 0.421 4.382 3.960 0.002 0.000 0.260 207 G C -1.661 173.388 174.900 0.248 0.000 1.226 207 G CA -0.024 45.040 45.100 -0.060 0.000 0.913 207 G HN 0.457 nan 8.290 nan 0.000 0.483 208 V N -1.061 118.991 119.914 0.230 0.000 2.962 208 V HA 0.799 4.920 4.120 0.002 0.000 0.313 208 V C -0.421 175.718 176.094 0.076 0.000 1.099 208 V CA -0.159 62.286 62.300 0.243 0.000 0.971 208 V CB 1.722 33.763 31.823 0.362 0.000 1.028 208 V HN 1.146 nan 8.190 nan 0.000 0.430 209 D N 1.282 121.722 120.400 0.066 0.000 2.447 209 D HA 0.169 4.810 4.640 0.002 0.000 0.265 209 D C 1.257 177.500 176.300 -0.094 0.000 1.250 209 D CA 0.460 54.450 54.000 -0.017 0.000 1.046 209 D CB 1.028 41.843 40.800 0.025 0.000 1.095 209 D HN 0.796 nan 8.370 nan 0.000 0.555 210 E N -0.914 119.213 120.200 -0.120 0.000 2.204 210 E HA -0.201 4.150 4.350 0.002 0.000 0.195 210 E C 0.532 177.179 176.600 0.079 0.000 0.990 210 E CA 1.417 57.733 56.400 -0.141 0.000 0.821 210 E CB -0.871 28.783 29.700 -0.077 0.000 0.750 210 E HN 0.556 nan 8.360 nan 0.000 0.477 211 D N -0.394 120.074 120.400 0.113 0.000 2.319 211 D HA 0.219 4.861 4.640 0.002 0.000 0.230 211 D C -0.272 176.234 176.300 0.342 0.000 1.094 211 D CA -0.080 54.055 54.000 0.226 0.000 0.856 211 D CB -0.515 40.386 40.800 0.170 0.000 0.915 211 D HN 0.349 nan 8.370 nan 0.000 0.517 212 F N -0.908 119.155 119.950 0.187 0.000 2.988 212 F HA -0.204 4.324 4.527 0.001 0.000 0.287 212 F C 1.412 177.398 175.800 0.309 0.000 0.781 212 F CA 0.353 58.435 58.000 0.136 0.000 1.221 212 F CB -1.683 37.208 39.000 -0.181 0.000 1.392 212 F HN 0.040 nan 8.300 nan 0.000 0.425 216 L N 3.728 124.983 121.223 0.054 0.000 2.316 216 L HA 0.560 4.902 4.340 0.002 0.000 0.280 216 L C -0.157 176.768 176.870 0.092 0.000 1.006 216 L CA -0.120 54.764 54.840 0.075 0.000 0.836 216 L CB 1.417 43.493 42.059 0.028 0.000 1.221 216 L HN 0.559 nan 8.230 nan 0.000 0.418 217 R N 3.177 123.713 120.500 0.061 0.000 2.198 217 R HA 0.371 4.713 4.340 0.002 0.000 0.339 217 R C -0.525 175.794 176.300 0.031 0.000 1.020 217 R CA -0.463 55.646 56.100 0.015 0.000 0.864 217 R CB 0.482 30.782 30.300 0.001 0.000 1.105 217 R HN 0.804 nan 8.270 nan 0.000 0.463 218 D N 1.843 122.255 120.400 0.019 0.000 2.530 218 D HA 0.023 4.665 4.640 0.002 0.000 0.282 218 D C 0.386 176.687 176.300 0.001 0.000 1.204 218 D CA -0.262 53.761 54.000 0.038 0.000 1.093 218 D CB 0.411 41.274 40.800 0.105 0.000 1.154 218 D HN 0.456 nan 8.370 nan 0.000 0.593 219 E N -1.699 118.505 120.200 0.008 0.000 2.204 219 E HA -0.076 4.275 4.350 0.002 0.000 0.194 219 E C 1.059 177.650 176.600 -0.016 0.000 0.989 219 E CA 1.668 58.066 56.400 -0.002 0.000 0.824 219 E CB -0.021 29.682 29.700 0.004 0.000 0.756 219 E HN 0.692 nan 8.360 nan 0.000 0.477 220 T N -3.699 110.839 114.554 -0.026 0.000 3.004 220 T HA 0.143 4.494 4.350 0.002 0.000 0.266 220 T C 0.443 175.101 174.700 -0.070 0.000 0.986 220 T CA -0.220 61.858 62.100 -0.038 0.000 0.902 220 T CB 1.168 70.021 68.868 -0.024 0.000 1.118 220 T HN -0.083 nan 8.240 nan 0.000 0.522 221 T N 0.766 115.250 114.554 -0.116 0.000 2.769 221 T HA 0.525 4.877 4.350 0.002 0.000 0.306 221 T C -1.803 172.745 174.700 -0.254 0.000 1.400 221 T CA -0.311 61.675 62.100 -0.190 0.000 1.007 221 T CB 1.908 70.619 68.868 -0.262 0.000 1.392 221 T HN 0.092 nan 8.240 nan 0.000 0.500 222 T N 2.999 117.405 114.554 -0.246 0.000 2.786 222 T HA 0.492 4.844 4.350 0.002 0.000 0.283 222 T C -0.780 173.766 174.700 -0.257 0.000 0.992 222 T CA -0.626 61.352 62.100 -0.203 0.000 0.954 222 T CB 0.310 69.127 68.868 -0.086 0.000 0.934 222 T HN 0.472 nan 8.240 nan 0.000 0.440 223 H N 2.253 121.311 119.070 -0.019 0.000 2.525 223 H HA 0.399 4.955 4.556 -0.000 0.000 0.339 223 H C -0.444 174.866 175.328 -0.030 0.000 1.109 223 H CA -0.742 55.291 56.048 -0.026 0.000 1.352 223 H CB 1.652 31.390 29.762 -0.039 0.000 1.461 223 H HN 0.313 nan 8.280 nan 0.000 0.533 224 L N 4.334 125.617 121.223 0.100 0.000 2.280 224 L HA 0.356 4.697 4.340 0.002 0.000 0.287 224 L C -0.760 176.143 176.870 0.056 0.000 1.023 224 L CA -0.238 54.638 54.840 0.060 0.000 0.819 224 L CB 0.314 42.406 42.059 0.054 0.000 1.212 224 L HN 0.455 nan 8.230 nan 0.000 0.420 225 I N 7.847 128.424 120.570 0.012 0.000 2.330 225 I HA 0.364 4.536 4.170 0.002 0.000 0.286 225 I C -2.016 174.217 176.117 0.193 0.000 1.025 225 I CA -1.809 59.511 61.300 0.033 0.000 1.197 225 I CB 1.084 39.001 38.000 -0.139 0.000 1.358 225 I HN 0.498 nan 8.210 nan 0.000 0.467 226 P HA 0.024 nan 4.420 nan 0.000 0.271 226 P C 0.558 178.052 177.300 0.323 0.000 1.218 226 P CA -0.478 62.762 63.100 0.233 0.000 0.780 226 P CB 0.997 32.777 31.700 0.134 0.000 0.901 227 L N 2.945 124.326 121.223 0.265 0.000 2.275 227 L HA -0.116 4.225 4.340 0.002 0.000 0.215 227 L C 1.984 178.807 176.870 -0.079 0.000 1.119 227 L CA 2.222 57.065 54.840 0.005 0.000 0.790 227 L CB -1.695 40.290 42.059 -0.123 0.000 0.919 227 L HN 0.474 nan 8.230 nan 0.000 0.443 228 T N -4.330 110.225 114.554 0.002 0.000 2.869 228 T HA -0.250 4.101 4.350 0.002 0.000 0.270 228 T C 1.799 176.494 174.700 -0.007 0.000 1.082 228 T CA 1.619 63.710 62.100 -0.016 0.000 1.123 228 T CB -1.414 67.456 68.868 0.004 0.000 0.856 228 T HN 0.578 nan 8.240 nan 0.000 0.499 229 T N 0.734 115.312 114.554 0.040 0.000 2.977 229 T HA -0.053 4.298 4.350 0.002 0.000 0.271 229 T C 1.888 176.594 174.700 0.010 0.000 1.105 229 T CA 0.994 63.127 62.100 0.055 0.000 1.116 229 T CB -0.842 68.108 68.868 0.137 0.000 0.878 229 T HN 0.611 nan 8.240 nan 0.000 0.509 230 V N -1.413 118.458 119.914 -0.073 0.000 3.649 230 V HA 0.450 4.572 4.120 0.002 0.000 0.275 230 V C 0.837 176.880 176.094 -0.084 0.000 1.281 230 V CA -0.590 61.642 62.300 -0.115 0.000 1.143 230 V CB -1.068 30.592 31.823 -0.273 0.000 0.892 230 V HN 0.410 nan 8.190 nan 0.000 0.441 231 L N 1.797 122.985 121.223 -0.057 0.000 2.540 231 L HA 0.099 4.440 4.340 0.002 0.000 0.276 231 L C 0.279 177.161 176.870 0.019 0.000 1.212 231 L CA 0.179 55.008 54.840 -0.018 0.000 0.893 231 L CB 0.810 42.853 42.059 -0.026 0.000 1.138 231 L HN 0.105 nan 8.230 nan 0.000 0.491 232 V N 3.871 123.832 119.914 0.078 0.000 2.479 232 V HA 0.002 4.123 4.120 0.002 0.000 0.281 232 V C 0.628 176.782 176.094 0.100 0.000 1.031 232 V CA -0.239 62.130 62.300 0.116 0.000 1.038 232 V CB 1.077 33.059 31.823 0.265 0.000 0.981 232 V HN 0.816 nan 8.190 nan 0.000 0.478 233 Q N 0.000 119.840 119.800 0.067 0.000 2.315 233 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 233 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 233 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 233 Q HN 0.000 nan 8.270 nan 0.000 0.481