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 3cbw_1_B DATA FIRST_RESID 28 DATA SEQUENCE TVSPVNPNAQ QTTKTVMNWL AHLPNRTENR VLSGAFGGYS HDTFSMAEAD DATA SEQUENCE RIRSATGQSP AIYGcDYARG WLETANIEDS IDVScNGDLM SYWKNGGIPQ DATA SEQUENCE ISLHLANPAF QSGHFKTPIT NDQYKKILDS STVEGKRLNA MLSKIADGLQ DATA SEQUENCE ELENQGVPVL FRPLHEMNGE WFWWGLTSYN QKDNERISLY KQLYKKIYHY DATA SEQUENCE MTDTRGLDHL IWVYSPDANR DFKTDFYPGA SYVDIVGLDA YFQDAYSING DATA SEQUENCE YDQLTALNKP FAFTEVGPQX XXXXFDYSLF INAIKQKYPK TIYFLAWNXX DATA SEQUENCE XXXXXXKGAS ALYHDSWTLN KGEIWNGDSL TPIVEEGHHH HHH 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.780 174.700 0.133 0.000 1.109 28 T CA 0.000 62.204 62.100 0.174 0.000 1.349 28 T CB 0.000 68.934 68.868 0.111 0.000 0.612 29 V N 2.584 122.595 119.914 0.161 0.000 2.384 29 V HA 0.740 4.860 4.120 0.001 0.000 0.287 29 V C 0.164 176.331 176.094 0.121 0.000 1.020 29 V CA -0.491 61.874 62.300 0.109 0.000 0.850 29 V CB 1.753 33.626 31.823 0.083 0.000 0.987 29 V HN 0.906 nan 8.190 nan 0.000 0.436 30 S N 5.961 121.720 115.700 0.099 0.000 2.509 30 S HA 0.671 5.141 4.470 0.001 0.000 0.297 30 S C -2.522 172.143 174.600 0.107 0.000 1.118 30 S CA -1.433 56.826 58.200 0.098 0.000 1.074 30 S CB 1.586 64.832 63.200 0.076 0.000 1.038 30 S HN 0.581 nan 8.310 nan 0.000 0.498 31 P HA -0.010 nan 4.420 nan 0.000 0.266 31 P C 1.111 178.486 177.300 0.126 0.000 1.193 31 P CA -0.322 62.868 63.100 0.151 0.000 0.770 31 P CB 0.336 32.133 31.700 0.162 0.000 0.836 32 V N -0.274 119.721 119.914 0.136 0.000 2.490 32 V HA -0.155 3.966 4.120 0.001 0.000 0.250 32 V C 0.942 177.077 176.094 0.068 0.000 1.061 32 V CA 1.466 63.798 62.300 0.053 0.000 1.064 32 V CB -1.206 30.596 31.823 -0.035 0.000 0.670 32 V HN 0.495 nan 8.190 nan 0.000 0.461 33 N N 2.701 121.499 118.700 0.162 0.000 2.399 33 N HA 0.182 4.922 4.740 0.001 0.000 0.259 33 N C -1.057 174.511 175.510 0.096 0.000 1.160 33 N CA -2.118 51.024 53.050 0.153 0.000 0.946 33 N CB 1.135 39.729 38.487 0.178 0.000 1.156 33 N HN 0.269 nan 8.380 nan 0.000 0.489 34 P HA -0.044 nan 4.420 nan 0.000 0.226 34 P C -0.110 177.218 177.300 0.047 0.000 1.153 34 P CA 0.810 63.938 63.100 0.047 0.000 0.777 34 P CB 0.418 32.135 31.700 0.028 0.000 0.794 35 N N 0.064 118.792 118.700 0.048 0.000 2.314 35 N HA 0.135 4.876 4.740 0.001 0.000 0.200 35 N C 0.611 176.150 175.510 0.048 0.000 1.135 35 N CA -0.044 53.029 53.050 0.039 0.000 0.835 35 N CB -0.002 38.500 38.487 0.025 0.000 0.989 35 N HN 0.106 nan 8.380 nan 0.000 0.478 36 A N 0.929 123.789 122.820 0.067 0.000 2.561 36 A HA -0.024 4.297 4.320 0.001 0.000 0.234 36 A C 0.707 178.328 177.584 0.062 0.000 1.055 36 A CA 0.024 52.108 52.037 0.079 0.000 0.756 36 A CB 0.244 19.304 19.000 0.099 0.000 0.986 36 A HN 0.289 nan 8.150 nan 0.000 0.505 37 Q N 0.465 120.300 119.800 0.057 0.000 2.386 37 Q HA -0.027 4.314 4.340 0.001 0.000 0.282 37 Q C 0.889 176.923 176.000 0.057 0.000 1.050 37 Q CA 0.035 55.865 55.803 0.044 0.000 0.918 37 Q CB 0.421 29.178 28.738 0.031 0.000 1.266 37 Q HN 0.864 nan 8.270 nan 0.000 0.423 38 Q N 1.251 121.085 119.800 0.057 0.000 2.096 38 Q HA -0.158 4.182 4.340 0.001 0.000 0.204 38 Q C 1.572 177.625 176.000 0.088 0.000 0.982 38 Q CA 2.385 58.230 55.803 0.069 0.000 0.850 38 Q CB -0.213 28.564 28.738 0.065 0.000 0.901 38 Q HN 0.808 nan 8.270 nan 0.000 0.422 39 T N -0.357 114.257 114.554 0.099 0.000 2.720 39 T HA -0.164 4.186 4.350 0.001 0.000 0.268 39 T C 1.678 176.440 174.700 0.104 0.000 1.037 39 T CA 1.832 64.017 62.100 0.141 0.000 1.144 39 T CB -0.566 68.404 68.868 0.170 0.000 0.864 39 T HN 0.409 nan 8.240 nan 0.000 0.444 40 T N 1.802 116.393 114.554 0.062 0.000 2.777 40 T HA -0.043 4.307 4.350 0.001 0.000 0.266 40 T C 2.036 176.791 174.700 0.092 0.000 1.040 40 T CA 0.987 63.120 62.100 0.054 0.000 1.141 40 T CB -0.135 68.760 68.868 0.045 0.000 0.868 40 T HN 0.445 nan 8.240 nan 0.000 0.444 41 K N 0.587 121.044 120.400 0.095 0.000 2.032 41 K HA -0.087 4.233 4.320 0.001 0.000 0.209 41 K C 2.575 179.245 176.600 0.117 0.000 1.048 41 K CA 1.553 57.903 56.287 0.105 0.000 0.927 41 K CB -0.417 32.137 32.500 0.090 0.000 0.712 41 K HN 0.230 nan 8.250 nan 0.000 0.441 42 T N 1.130 115.748 114.554 0.106 0.000 2.746 42 T HA -0.095 4.255 4.350 0.001 0.000 0.267 42 T C 2.053 176.828 174.700 0.124 0.000 1.039 42 T CA 1.111 63.272 62.100 0.101 0.000 1.142 42 T CB -0.146 68.769 68.868 0.078 0.000 0.866 42 T HN -0.053 nan 8.240 nan 0.000 0.444 43 V N 1.372 121.355 119.914 0.116 0.000 2.343 43 V HA -0.173 3.947 4.120 0.001 0.000 0.247 43 V C 2.444 178.694 176.094 0.260 0.000 1.051 43 V CA 1.759 64.148 62.300 0.148 0.000 1.036 43 V CB -0.564 31.335 31.823 0.127 0.000 0.654 43 V HN 0.395 nan 8.190 nan 0.000 0.451 44 M N 1.156 120.879 119.600 0.205 0.000 2.086 44 M HA -0.160 4.321 4.480 0.001 0.000 0.261 44 M C 1.869 178.310 176.300 0.236 0.000 1.067 44 M CA 2.171 57.599 55.300 0.213 0.000 1.116 44 M CB -0.979 31.727 32.600 0.176 0.000 1.348 44 M HN 0.407 nan 8.290 nan 0.000 0.407 45 N N -0.884 117.955 118.700 0.233 0.000 2.104 45 N HA -0.245 4.496 4.740 0.001 0.000 0.190 45 N C 1.553 177.278 175.510 0.359 0.000 1.024 45 N CA 1.943 55.157 53.050 0.272 0.000 0.853 45 N CB -0.589 38.022 38.487 0.206 0.000 1.008 45 N HN 0.622 nan 8.380 nan 0.000 0.424 46 W N 0.811 122.166 121.300 0.093 0.000 2.355 46 W HA -0.031 4.629 4.660 0.001 0.000 0.309 46 W C 1.805 178.384 176.519 0.100 0.000 1.206 46 W CA 1.212 58.587 57.345 0.049 0.000 1.284 46 W CB -0.384 29.053 29.460 -0.039 0.000 1.145 46 W HN 0.078 nan 8.180 nan 0.000 0.502 47 L N 0.592 122.007 121.223 0.319 0.000 2.012 47 L HA -0.242 4.098 4.340 0.001 0.000 0.210 47 L C 2.716 179.598 176.870 0.019 0.000 1.073 47 L CA 1.606 56.522 54.840 0.128 0.000 0.748 47 L CB -1.385 40.835 42.059 0.269 0.000 0.891 47 L HN 0.124 nan 8.230 nan 0.000 0.431 48 A N -0.932 121.941 122.820 0.088 0.000 2.019 48 A HA -0.219 4.101 4.320 0.001 0.000 0.219 48 A C 1.789 179.308 177.584 -0.109 0.000 1.164 48 A CA 1.488 53.530 52.037 0.008 0.000 0.644 48 A CB -0.749 18.257 19.000 0.010 0.000 0.805 48 A HN 0.483 nan 8.150 nan 0.000 0.449 49 H N -0.796 118.204 119.070 -0.117 0.000 2.539 49 H HA 0.278 4.834 4.556 0.001 0.000 0.267 49 H C 1.627 176.809 175.328 -0.244 0.000 0.982 49 H CA 0.235 56.190 56.048 -0.155 0.000 1.146 49 H CB -0.067 29.608 29.762 -0.146 0.000 1.382 49 H HN 0.381 nan 8.280 nan 0.000 0.577 50 L N 0.593 121.681 121.223 -0.225 0.000 2.042 50 L HA -0.129 4.212 4.340 0.001 0.000 0.210 50 L C -0.555 176.178 176.870 -0.229 0.000 1.076 50 L CA 1.194 55.849 54.840 -0.308 0.000 0.749 50 L CB -1.087 40.773 42.059 -0.333 0.000 0.893 50 L HN 0.248 nan 8.230 nan 0.000 0.432 51 P HA -0.075 nan 4.420 nan 0.000 0.231 51 P C 0.680 177.878 177.300 -0.170 0.000 1.158 51 P CA 0.902 63.903 63.100 -0.165 0.000 0.763 51 P CB -0.070 31.587 31.700 -0.072 0.000 0.805 52 N N -0.685 117.931 118.700 -0.139 0.000 2.494 52 N HA -0.001 4.740 4.740 0.001 0.000 0.182 52 N C 0.779 176.211 175.510 -0.130 0.000 1.076 52 N CA 0.492 53.480 53.050 -0.103 0.000 0.908 52 N CB -0.072 38.388 38.487 -0.045 0.000 0.967 52 N HN 0.272 nan 8.380 nan 0.000 0.449 53 R N -0.118 120.265 120.500 -0.195 0.000 2.583 53 R HA 0.174 4.514 4.340 0.001 0.000 0.268 53 R C 1.381 177.521 176.300 -0.268 0.000 1.101 53 R CA 0.199 56.175 56.100 -0.206 0.000 1.180 53 R CB 0.337 30.498 30.300 -0.231 0.000 1.128 53 R HN 0.116 nan 8.270 nan 0.000 0.568 54 T N -2.923 111.512 114.554 -0.198 0.000 3.069 54 T HA 0.088 4.439 4.350 0.001 0.000 0.252 54 T C 0.099 174.682 174.700 -0.196 0.000 1.053 54 T CA -0.182 61.817 62.100 -0.169 0.000 0.964 54 T CB -0.148 68.696 68.868 -0.040 0.000 1.005 54 T HN 0.748 nan 8.240 nan 0.000 0.532 55 E N 0.307 120.367 120.200 -0.234 0.000 2.437 55 E HA 0.392 4.743 4.350 0.001 0.000 0.280 55 E C -1.237 175.276 176.600 -0.145 0.000 1.044 55 E CA -1.301 55.021 56.400 -0.131 0.000 0.826 55 E CB -0.020 29.687 29.700 0.012 0.000 1.358 55 E HN 0.076 nan 8.360 nan 0.000 0.459 56 N N 0.441 119.124 118.700 -0.028 0.000 2.696 56 N HA -0.254 4.486 4.740 0.001 0.000 0.256 56 N C 0.018 175.480 175.510 -0.079 0.000 1.031 56 N CA 1.032 54.088 53.050 0.009 0.000 0.730 56 N CB -0.902 37.611 38.487 0.042 0.000 0.894 56 N HN 0.632 nan 8.380 nan 0.000 0.544 57 R N -2.062 118.373 120.500 -0.109 0.000 2.541 57 R HA 0.295 4.635 4.340 0.001 0.000 0.332 57 R C -0.738 175.545 176.300 -0.028 0.000 0.951 57 R CA -0.183 55.804 56.100 -0.188 0.000 1.136 57 R CB 0.720 30.763 30.300 -0.428 0.000 1.449 57 R HN 0.057 nan 8.270 nan 0.000 0.531 58 V N 2.470 122.458 119.914 0.123 0.000 2.447 58 V HA 0.314 4.435 4.120 0.001 0.000 0.292 58 V C -0.694 175.529 176.094 0.215 0.000 1.021 58 V CA -0.909 61.535 62.300 0.240 0.000 0.850 58 V CB 1.739 33.797 31.823 0.391 0.000 1.005 58 V HN 0.066 nan 8.190 nan 0.000 0.426 59 L N 4.642 125.983 121.223 0.196 0.000 2.410 59 L HA 0.345 4.685 4.340 0.001 0.000 0.273 59 L C 1.060 177.863 176.870 -0.112 0.000 1.152 59 L CA 0.922 55.834 54.840 0.119 0.000 0.855 59 L CB 1.266 43.423 42.059 0.165 0.000 1.129 59 L HN 0.891 nan 8.230 nan 0.000 0.463 60 S N 1.449 117.006 115.700 -0.239 0.000 2.603 60 S HA 0.837 5.307 4.470 0.001 0.000 0.268 60 S C 0.111 174.463 174.600 -0.413 0.000 1.317 60 S CA -0.188 57.579 58.200 -0.721 0.000 1.012 60 S CB 1.475 64.410 63.200 -0.443 0.000 0.926 60 S HN 0.882 nan 8.310 nan 0.000 0.539 61 G N -0.775 107.759 108.800 -0.443 0.000 2.720 61 G HA2 0.728 4.688 3.960 0.001 0.000 0.295 61 G HA3 0.728 4.688 3.960 0.001 0.000 0.295 61 G C -1.465 173.558 174.900 0.206 0.000 1.437 61 G CA -0.437 44.656 45.100 -0.012 0.000 0.886 61 G HN 1.280 nan 8.290 nan 0.000 0.509 62 A N 0.223 123.171 122.820 0.214 0.000 2.520 62 A HA 0.712 5.032 4.320 0.001 0.000 0.298 62 A C -1.627 175.925 177.584 -0.053 0.000 1.051 62 A CA -0.666 51.483 52.037 0.187 0.000 0.690 62 A CB 1.665 20.819 19.000 0.257 0.000 1.281 62 A HN 1.475 nan 8.150 nan 0.000 0.402 63 F N 2.433 122.208 119.950 -0.291 0.000 2.438 63 F HA 0.534 5.061 4.527 0.001 0.000 0.356 63 F C 1.139 176.496 175.800 -0.740 0.000 1.099 63 F CA 0.230 57.868 58.000 -0.603 0.000 1.185 63 F CB 1.465 39.884 39.000 -0.969 0.000 1.115 63 F HN 0.561 nan 8.300 nan 0.000 0.526 64 G N 2.852 110.784 108.800 -1.447 0.000 2.744 64 G HA2 0.438 4.398 3.960 0.001 0.000 0.211 64 G HA3 0.438 4.398 3.960 0.001 0.000 0.211 64 G C 0.506 174.665 174.900 -1.234 0.000 1.146 64 G CA 0.388 44.650 45.100 -1.397 0.000 0.787 64 G HN 1.364 nan 8.290 nan 0.000 0.534 65 G N -1.376 106.302 108.800 -1.869 0.000 2.343 65 G HA2 0.049 4.009 3.960 0.001 0.000 0.562 65 G HA3 0.049 4.009 3.960 0.001 0.000 0.562 65 G C -1.323 173.224 174.900 -0.588 0.000 1.269 65 G CA -1.078 43.302 45.100 -1.201 0.000 1.011 65 G HN 0.159 nan 8.290 nan 0.000 0.498 66 Y N 0.703 121.039 120.300 0.060 0.000 2.326 66 Y HA 0.619 5.169 4.550 0.001 0.000 0.337 66 Y C 1.246 177.280 175.900 0.223 0.000 1.023 66 Y CA 0.361 58.609 58.100 0.246 0.000 1.143 66 Y CB 1.901 40.586 38.460 0.375 0.000 1.183 66 Y HN 0.623 nan 8.280 nan 0.000 0.485 67 S N 2.935 118.813 115.700 0.297 0.000 2.563 67 S HA -0.089 4.382 4.470 0.001 0.000 0.294 67 S C 0.251 175.015 174.600 0.273 0.000 1.279 67 S CA 0.148 58.474 58.200 0.210 0.000 1.069 67 S CB -0.316 62.973 63.200 0.149 0.000 0.828 67 S HN 0.845 nan 8.310 nan 0.000 0.497 68 H N 1.863 121.016 119.070 0.139 0.000 2.527 68 H HA -0.178 4.379 4.556 0.001 0.000 0.321 68 H C -0.034 175.370 175.328 0.128 0.000 1.092 68 H CA 1.637 57.752 56.048 0.111 0.000 1.118 68 H CB -1.119 28.676 29.762 0.055 0.000 1.536 68 H HN 0.866 nan 8.280 nan 0.000 0.407 69 D N -2.481 118.013 120.400 0.158 0.000 2.348 69 D HA -0.005 4.635 4.640 0.001 0.000 0.115 69 D C 1.462 177.858 176.300 0.161 0.000 1.491 69 D CA 1.453 55.529 54.000 0.126 0.000 1.321 69 D CB -0.278 40.666 40.800 0.240 0.000 2.433 69 D HN 0.301 nan 8.370 nan 0.000 0.244 70 T N -1.985 112.705 114.554 0.226 0.000 2.986 70 T HA 0.278 4.629 4.350 0.001 0.000 0.264 70 T C 0.447 175.178 174.700 0.051 0.000 0.964 70 T CA -0.421 61.757 62.100 0.129 0.000 0.895 70 T CB -0.315 68.638 68.868 0.141 0.000 1.163 70 T HN 0.106 nan 8.240 nan 0.000 0.517 71 F N 3.421 123.360 119.950 -0.019 0.000 2.608 71 F HA 0.494 5.021 4.527 0.001 0.000 0.380 71 F C 0.328 176.107 175.800 -0.035 0.000 1.083 71 F CA 0.550 58.483 58.000 -0.112 0.000 1.266 71 F CB 0.501 39.455 39.000 -0.077 0.000 1.076 71 F HN 0.259 nan 8.300 nan 0.000 0.574 72 S N 5.729 120.886 115.700 -0.904 0.000 2.567 72 S HA 0.351 4.822 4.470 0.001 0.000 0.270 72 S C 0.062 174.327 174.600 -0.559 0.000 1.152 72 S CA -0.967 56.939 58.200 -0.490 0.000 0.835 72 S CB 1.286 64.345 63.200 -0.236 0.000 1.115 72 S HN 0.622 nan 8.310 nan 0.000 0.459 73 M N 2.339 121.783 119.600 -0.260 0.000 2.618 73 M HA 0.202 4.682 4.480 0.001 0.000 0.240 73 M C 1.997 178.220 176.300 -0.129 0.000 1.123 73 M CA 0.920 56.108 55.300 -0.188 0.000 1.060 73 M CB -1.892 30.638 32.600 -0.118 0.000 1.535 73 M HN 0.775 nan 8.290 nan 0.000 0.507 74 A N 0.472 123.223 122.820 -0.116 0.000 1.917 74 A HA -0.216 4.104 4.320 0.001 0.000 0.219 74 A C 2.205 179.758 177.584 -0.050 0.000 1.182 74 A CA 2.179 54.170 52.037 -0.077 0.000 0.633 74 A CB -0.531 18.422 19.000 -0.077 0.000 0.819 74 A HN 0.423 nan 8.150 nan 0.000 0.448 75 E N 0.130 120.315 120.200 -0.026 0.000 2.051 75 E HA -0.063 4.288 4.350 0.001 0.000 0.192 75 E C 2.066 178.706 176.600 0.066 0.000 0.991 75 E CA 1.685 58.102 56.400 0.027 0.000 0.799 75 E CB -0.533 29.175 29.700 0.013 0.000 0.748 75 E HN 0.469 nan 8.360 nan 0.000 0.449 76 A N 0.859 123.712 122.820 0.055 0.000 1.908 76 A HA -0.221 4.099 4.320 0.001 0.000 0.218 76 A C 1.913 179.462 177.584 -0.058 0.000 1.181 76 A CA 2.014 54.012 52.037 -0.066 0.000 0.627 76 A CB -0.815 17.945 19.000 -0.400 0.000 0.818 76 A HN 0.304 nan 8.150 nan 0.000 0.445 77 D N -0.874 119.484 120.400 -0.070 0.000 2.117 77 D HA -0.153 4.487 4.640 0.001 0.000 0.197 77 D C 2.070 178.341 176.300 -0.049 0.000 0.987 77 D CA 1.328 55.295 54.000 -0.056 0.000 0.829 77 D CB -0.356 40.413 40.800 -0.053 0.000 0.961 77 D HN 0.545 nan 8.370 nan 0.000 0.460 78 R N 0.512 120.986 120.500 -0.043 0.000 2.075 78 R HA -0.050 4.290 4.340 0.001 0.000 0.232 78 R C 2.410 178.668 176.300 -0.072 0.000 1.126 78 R CA 0.735 56.809 56.100 -0.043 0.000 0.963 78 R CB -0.272 30.011 30.300 -0.028 0.000 0.858 78 R HN 0.150 nan 8.270 nan 0.000 0.435 79 I N 0.325 120.842 120.570 -0.089 0.000 2.226 79 I HA -0.267 3.904 4.170 0.001 0.000 0.245 79 I C 2.809 178.799 176.117 -0.213 0.000 1.100 79 I CA 1.195 62.376 61.300 -0.198 0.000 1.374 79 I CB -0.297 37.574 38.000 -0.214 0.000 1.057 79 I HN 0.232 nan 8.210 nan 0.000 0.413 80 R N 0.267 120.695 120.500 -0.121 0.000 2.092 80 R HA -0.174 4.166 4.340 0.001 0.000 0.231 80 R C 2.520 178.785 176.300 -0.059 0.000 1.119 80 R CA 1.664 57.715 56.100 -0.080 0.000 0.970 80 R CB -0.178 30.095 30.300 -0.045 0.000 0.864 80 R HN 0.224 nan 8.270 nan 0.000 0.440 81 S N -0.213 115.454 115.700 -0.056 0.000 2.356 81 S HA -0.134 4.337 4.470 0.001 0.000 0.223 81 S C 1.922 176.498 174.600 -0.039 0.000 1.032 81 S CA 1.347 59.524 58.200 -0.037 0.000 1.005 81 S CB -0.165 63.015 63.200 -0.033 0.000 0.867 81 S HN 0.525 nan 8.310 nan 0.000 0.449 82 A N 0.068 122.846 122.820 -0.070 0.000 1.968 82 A HA 0.009 4.330 4.320 0.001 0.000 0.217 82 A C 2.293 179.837 177.584 -0.068 0.000 1.169 82 A CA 2.077 54.070 52.037 -0.073 0.000 0.638 82 A CB -0.756 18.180 19.000 -0.108 0.000 0.812 82 A HN 0.761 nan 8.150 nan 0.000 0.446 83 T N -6.813 107.686 114.554 -0.090 0.000 2.958 83 T HA 0.430 4.780 4.350 0.001 0.000 0.256 83 T C 1.410 176.212 174.700 0.170 0.000 0.983 83 T CA 1.082 63.171 62.100 -0.019 0.000 0.924 83 T CB 0.372 69.103 68.868 -0.228 0.000 1.136 83 T HN 1.708 nan 8.240 nan 0.000 0.506 84 G N 1.323 110.160 108.800 0.061 0.000 2.184 84 G HA2 -0.199 3.762 3.960 0.001 0.000 0.264 84 G HA3 -0.199 3.762 3.960 0.001 0.000 0.264 84 G C -0.128 174.814 174.900 0.071 0.000 0.975 84 G CA 0.354 45.494 45.100 0.067 0.000 0.642 84 G HN 0.724 nan 8.290 nan 0.000 0.536 85 Q N -0.163 119.680 119.800 0.072 0.000 2.433 85 Q HA 0.734 5.074 4.340 0.001 0.000 0.279 85 Q C -0.523 175.508 176.000 0.053 0.000 1.105 85 Q CA -0.453 55.423 55.803 0.122 0.000 0.815 85 Q CB 2.014 30.939 28.738 0.312 0.000 1.403 85 Q HN 0.224 nan 8.270 nan 0.000 0.435 86 S N 1.975 117.752 115.700 0.129 0.000 2.578 86 S HA 0.613 5.084 4.470 0.001 0.000 0.301 86 S C -2.461 172.343 174.600 0.340 0.000 1.091 86 S CA -1.271 57.019 58.200 0.150 0.000 1.032 86 S CB 1.422 64.674 63.200 0.086 0.000 1.064 86 S HN 0.368 nan 8.310 nan 0.000 0.508 87 P HA 0.121 nan 4.420 nan 0.000 0.268 87 P C 0.221 177.760 177.300 0.400 0.000 1.204 87 P CA -0.020 63.356 63.100 0.460 0.000 0.768 87 P CB 0.543 32.497 31.700 0.423 0.000 0.842 88 A N 4.702 127.687 122.820 0.276 0.000 1.933 88 A HA -0.081 4.239 4.320 0.001 0.000 0.218 88 A C 1.204 178.989 177.584 0.335 0.000 1.175 88 A CA 1.201 53.398 52.037 0.267 0.000 0.628 88 A CB -0.718 18.392 19.000 0.183 0.000 0.814 88 A HN 0.581 nan 8.150 nan 0.000 0.444 89 I N -1.666 119.034 120.570 0.216 0.000 2.404 89 I HA 0.391 4.561 4.170 0.001 0.000 0.293 89 I C -0.987 175.209 176.117 0.131 0.000 0.992 89 I CA -0.665 60.713 61.300 0.130 0.000 1.149 89 I CB 1.641 39.587 38.000 -0.090 0.000 1.315 89 I HN 0.218 nan 8.210 nan 0.000 0.446 90 Y N 4.153 124.328 120.300 -0.209 0.000 2.350 90 Y HA 0.690 5.240 4.550 0.001 0.000 0.338 90 Y C 0.225 176.045 175.900 -0.134 0.000 0.961 90 Y CA -0.915 56.979 58.100 -0.344 0.000 1.100 90 Y CB 2.037 39.926 38.460 -0.952 0.000 1.179 90 Y HN 0.543 nan 8.280 nan 0.000 0.454 91 G N 2.782 111.380 108.800 -0.336 0.000 2.389 91 G HA2 0.524 4.484 3.960 0.001 0.000 0.328 91 G HA3 0.524 4.484 3.960 0.001 0.000 0.328 91 G C -1.472 173.338 174.900 -0.149 0.000 1.133 91 G CA -0.500 44.531 45.100 -0.114 0.000 0.891 91 G HN 0.844 nan 8.290 nan 0.000 0.485 92 c N 1.537 120.102 118.600 -0.058 0.000 2.802 92 c HA 0.762 5.332 4.570 0.001 0.000 0.307 92 c C -1.348 172.749 174.090 0.013 0.000 1.222 92 c CA -0.833 55.430 56.329 -0.111 0.000 1.580 92 c CB 1.863 44.125 42.510 -0.414 0.000 2.119 92 c HN 0.721 nan 8.230 nan 0.000 0.479 93 D N 2.281 122.736 120.400 0.091 0.000 2.492 93 D HA 0.309 4.949 4.640 0.001 0.000 0.248 93 D C -0.202 176.270 176.300 0.287 0.000 1.101 93 D CA -0.175 53.926 54.000 0.169 0.000 0.840 93 D CB 1.081 42.005 40.800 0.208 0.000 1.209 93 D HN 0.657 nan 8.370 nan 0.000 0.524 94 Y N 1.340 121.734 120.300 0.156 0.000 2.516 94 Y HA 0.189 4.740 4.550 0.001 0.000 0.291 94 Y C 1.077 177.065 175.900 0.146 0.000 1.131 94 Y CA -0.069 58.101 58.100 0.116 0.000 1.281 94 Y CB -0.004 38.508 38.460 0.086 0.000 1.013 94 Y HN 0.369 nan 8.280 nan 0.000 0.554 95 A N 0.440 123.491 122.820 0.386 0.000 2.273 95 A HA 0.664 4.984 4.320 0.001 0.000 0.315 95 A C -0.213 177.448 177.584 0.130 0.000 1.256 95 A CA -0.765 51.419 52.037 0.245 0.000 0.851 95 A CB 0.302 19.473 19.000 0.285 0.000 1.172 95 A HN 0.141 nan 8.150 nan 0.000 0.508 96 R N 2.311 122.647 120.500 -0.274 0.000 3.436 96 R HA 0.312 4.652 4.340 0.001 0.000 0.247 96 R C 1.353 176.887 176.300 -1.277 0.000 1.434 96 R CA 0.373 55.782 56.100 -1.150 0.000 1.543 96 R CB 0.483 30.108 30.300 -1.124 0.000 1.289 96 R HN 0.778 nan 8.270 nan 0.000 0.664 97 G N 0.183 108.530 108.800 -0.756 0.000 2.776 97 G HA2 -0.184 3.777 3.960 0.001 0.000 0.209 97 G HA3 -0.184 3.777 3.960 0.001 0.000 0.209 97 G C 0.687 175.176 174.900 -0.685 0.000 1.145 97 G CA -0.103 44.749 45.100 -0.413 0.000 0.791 97 G HN 0.749 nan 8.290 nan 0.000 0.530 98 W N -0.043 120.645 121.300 -1.019 0.000 2.770 98 W HA 0.476 5.136 4.660 0.001 0.000 0.256 98 W C 0.389 176.727 176.519 -0.302 0.000 1.291 98 W CA -0.743 56.188 57.345 -0.689 0.000 1.396 98 W CB -0.243 28.843 29.460 -0.623 0.000 1.114 98 W HN -0.192 nan 8.180 nan 0.000 0.637 99 L N 2.858 123.690 121.223 -0.653 0.000 2.410 99 L HA 0.125 4.465 4.340 0.001 0.000 0.273 99 L C 0.472 177.237 176.870 -0.174 0.000 1.152 99 L CA 0.150 54.774 54.840 -0.360 0.000 0.855 99 L CB 0.441 42.224 42.059 -0.458 0.000 1.129 99 L HN 0.032 nan 8.230 nan 0.000 0.463 100 E N 2.528 122.679 120.200 -0.082 0.000 2.194 100 E HA 0.266 4.617 4.350 0.001 0.000 0.284 100 E C -0.297 176.284 176.600 -0.032 0.000 1.035 100 E CA -0.256 56.126 56.400 -0.030 0.000 0.836 100 E CB 1.094 30.793 29.700 -0.002 0.000 1.070 100 E HN 0.611 nan 8.360 nan 0.000 0.401 101 T N -1.245 113.297 114.554 -0.021 0.000 2.883 101 T HA 0.534 4.884 4.350 0.001 0.000 0.296 101 T C 0.865 175.562 174.700 -0.004 0.000 1.117 101 T CA -0.457 61.628 62.100 -0.025 0.000 1.006 101 T CB 1.673 70.510 68.868 -0.050 0.000 1.191 101 T HN 0.287 nan 8.240 nan 0.000 0.508 102 A N 1.425 124.242 122.820 -0.006 0.000 1.877 102 A HA 0.096 4.416 4.320 0.001 0.000 0.216 102 A C 0.947 178.531 177.584 -0.000 0.000 1.186 102 A CA 0.933 52.971 52.037 0.000 0.000 0.620 102 A CB -0.672 18.326 19.000 -0.002 0.000 0.822 102 A HN 0.796 nan 8.150 nan 0.000 0.443 103 N N -1.644 117.052 118.700 -0.007 0.000 2.238 103 N HA 0.345 5.085 4.740 0.001 0.000 0.302 103 N C 0.470 175.973 175.510 -0.012 0.000 1.072 103 N CA -0.443 52.602 53.050 -0.008 0.000 0.792 103 N CB 1.915 40.396 38.487 -0.010 0.000 1.425 103 N HN 0.189 nan 8.380 nan 0.000 0.478 104 I N 1.428 121.993 120.570 -0.009 0.000 2.264 104 I HA -0.257 3.913 4.170 0.001 0.000 0.248 104 I C 2.199 178.306 176.117 -0.017 0.000 1.111 104 I CA 1.543 62.837 61.300 -0.010 0.000 1.382 104 I CB 0.261 38.257 38.000 -0.006 0.000 1.060 104 I HN 0.578 nan 8.210 nan 0.000 0.418 105 E N 0.027 120.217 120.200 -0.017 0.000 2.409 105 E HA -0.245 4.105 4.350 0.001 0.000 0.198 105 E C 1.080 177.663 176.600 -0.028 0.000 1.024 105 E CA 0.993 57.383 56.400 -0.017 0.000 0.861 105 E CB -0.572 29.118 29.700 -0.016 0.000 0.788 105 E HN 0.518 nan 8.360 nan 0.000 0.521 106 D N 1.892 122.272 120.400 -0.033 0.000 2.265 106 D HA -0.138 4.502 4.640 0.001 0.000 0.208 106 D C 1.978 178.237 176.300 -0.068 0.000 0.977 106 D CA 1.622 55.597 54.000 -0.042 0.000 0.871 106 D CB -0.219 40.557 40.800 -0.039 0.000 0.925 106 D HN 0.393 nan 8.370 nan 0.000 0.485 107 S N -0.129 115.520 115.700 -0.085 0.000 2.442 107 S HA -0.094 4.376 4.470 0.001 0.000 0.236 107 S C 0.978 175.522 174.600 -0.093 0.000 1.007 107 S CA 0.220 58.334 58.200 -0.143 0.000 0.965 107 S CB -0.055 63.060 63.200 -0.142 0.000 0.773 107 S HN 0.043 nan 8.310 nan 0.000 0.504 108 I N 2.751 123.297 120.570 -0.040 0.000 2.365 108 I HA 0.481 4.652 4.170 0.001 0.000 0.291 108 I C -0.165 175.922 176.117 -0.049 0.000 1.004 108 I CA -0.512 60.779 61.300 -0.014 0.000 1.311 108 I CB 0.952 38.944 38.000 -0.012 0.000 1.401 108 I HN 0.264 nan 8.210 nan 0.000 0.491 109 D N 5.338 125.712 120.400 -0.043 0.000 2.819 109 D HA 0.345 4.986 4.640 0.001 0.000 0.232 109 D C -0.032 176.143 176.300 -0.208 0.000 1.160 109 D CA -0.287 53.670 54.000 -0.070 0.000 0.858 109 D CB 3.142 43.975 40.800 0.056 0.000 1.610 109 D HN 0.318 nan 8.370 nan 0.000 0.481 110 V N 1.126 120.850 119.914 -0.317 0.000 3.253 110 V HA 0.141 4.262 4.120 0.001 0.000 0.320 110 V C 1.551 177.528 176.094 -0.194 0.000 1.442 110 V CA 0.687 62.668 62.300 -0.533 0.000 1.097 110 V CB -0.190 31.162 31.823 -0.785 0.000 1.008 110 V HN 0.495 nan 8.190 nan 0.000 0.463 111 S N 0.964 116.596 115.700 -0.114 0.000 2.442 111 S HA -0.238 4.232 4.470 0.001 0.000 0.236 111 S C 1.887 176.446 174.600 -0.068 0.000 1.007 111 S CA 1.358 59.511 58.200 -0.078 0.000 0.965 111 S CB -1.416 61.734 63.200 -0.084 0.000 0.773 111 S HN 1.165 nan 8.310 nan 0.000 0.504 112 c N 1.100 119.619 118.600 -0.136 0.000 2.430 112 c HA 0.132 4.703 4.570 0.001 0.000 0.288 112 c C 2.306 176.269 174.090 -0.212 0.000 1.448 112 c CA 0.076 56.169 56.329 -0.393 0.000 1.784 112 c CB -1.960 39.912 42.510 -1.064 0.000 1.776 112 c HN 0.422 nan 8.230 nan 0.000 0.547 113 N N 2.283 120.956 118.700 -0.045 0.000 2.137 113 N HA -0.052 4.688 4.740 0.001 0.000 0.190 113 N C 2.028 177.561 175.510 0.038 0.000 1.017 113 N CA 2.137 55.201 53.050 0.024 0.000 0.859 113 N CB -0.916 37.595 38.487 0.040 0.000 1.002 113 N HN 0.728 nan 8.380 nan 0.000 0.428 114 G N 0.984 109.803 108.800 0.032 0.000 2.446 114 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 114 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 114 G C 1.189 176.156 174.900 0.111 0.000 1.168 114 G CA 1.015 46.152 45.100 0.062 0.000 0.771 114 G HN 0.263 nan 8.290 nan 0.000 0.551 115 D N 0.302 120.795 120.400 0.155 0.000 2.183 115 D HA -0.011 4.629 4.640 0.001 0.000 0.203 115 D C 2.687 179.155 176.300 0.278 0.000 0.969 115 D CA 0.306 54.457 54.000 0.252 0.000 0.842 115 D CB -0.118 40.945 40.800 0.439 0.000 0.957 115 D HN 0.306 nan 8.370 nan 0.000 0.484 116 L N 0.061 121.403 121.223 0.199 0.000 2.056 116 L HA -0.109 4.232 4.340 0.001 0.000 0.207 116 L C 2.574 179.598 176.870 0.255 0.000 1.078 116 L CA 0.830 55.798 54.840 0.214 0.000 0.749 116 L CB -0.361 41.753 42.059 0.091 0.000 0.901 116 L HN 0.006 nan 8.230 nan 0.000 0.433 117 M N -0.876 118.838 119.600 0.191 0.000 2.117 117 M HA -0.166 4.314 4.480 0.001 0.000 0.262 117 M C 2.458 178.900 176.300 0.236 0.000 1.065 117 M CA 1.559 56.980 55.300 0.203 0.000 1.114 117 M CB -0.397 32.279 32.600 0.127 0.000 1.361 117 M HN 0.128 nan 8.290 nan 0.000 0.408 118 S N -0.512 115.301 115.700 0.188 0.000 2.402 118 S HA -0.145 4.325 4.470 0.001 0.000 0.229 118 S C 1.725 176.412 174.600 0.145 0.000 1.021 118 S CA 1.017 59.297 58.200 0.134 0.000 0.974 118 S CB -0.438 62.825 63.200 0.105 0.000 0.800 118 S HN 0.405 nan 8.310 nan 0.000 0.484 119 Y N 1.058 121.431 120.300 0.122 0.000 2.181 119 Y HA -0.185 4.365 4.550 0.001 0.000 0.288 119 Y C 2.233 178.231 175.900 0.164 0.000 1.146 119 Y CA 1.686 59.857 58.100 0.117 0.000 1.164 119 Y CB -0.191 38.364 38.460 0.159 0.000 0.982 119 Y HN 0.426 nan 8.280 nan 0.000 0.515 120 W N 1.574 122.980 121.300 0.177 0.000 2.355 120 W HA -0.269 4.392 4.660 0.001 0.000 0.309 120 W C 2.152 178.670 176.519 -0.003 0.000 1.206 120 W CA 2.080 59.492 57.345 0.111 0.000 1.284 120 W CB -0.439 29.091 29.460 0.117 0.000 1.145 120 W HN 0.083 nan 8.180 nan 0.000 0.502 121 K N 0.425 120.781 120.400 -0.073 0.000 2.152 121 K HA -0.198 4.123 4.320 0.001 0.000 0.206 121 K C 1.078 177.475 176.600 -0.338 0.000 1.048 121 K CA 1.602 57.730 56.287 -0.265 0.000 0.933 121 K CB -0.354 32.096 32.500 -0.084 0.000 0.721 121 K HN 0.035 nan 8.250 nan 0.000 0.447 122 N N -0.505 118.039 118.700 -0.261 0.000 2.251 122 N HA 0.076 4.816 4.740 0.001 0.000 0.217 122 N C 0.216 175.545 175.510 -0.301 0.000 1.124 122 N CA 0.852 53.736 53.050 -0.276 0.000 0.843 122 N CB 1.362 39.698 38.487 -0.252 0.000 1.024 122 N HN 0.441 nan 8.380 nan 0.000 0.501 123 G N -0.835 107.784 108.800 -0.301 0.000 2.154 123 G HA2 -0.150 3.810 3.960 0.001 0.000 0.186 123 G HA3 -0.150 3.810 3.960 0.001 0.000 0.186 123 G C 0.344 175.223 174.900 -0.035 0.000 1.000 123 G CA -0.184 44.826 45.100 -0.151 0.000 0.664 123 G HN 0.594 nan 8.290 nan 0.000 0.513 124 G N -0.930 107.855 108.800 -0.025 0.000 3.075 124 G HA2 0.802 4.762 3.960 0.001 0.000 0.253 124 G HA3 0.802 4.762 3.960 0.001 0.000 0.253 124 G C -0.758 174.431 174.900 0.482 0.000 1.353 124 G CA -1.028 44.221 45.100 0.248 0.000 1.051 124 G HN 0.657 nan 8.290 nan 0.000 0.553 125 I N 1.473 122.350 120.570 0.512 0.000 2.569 125 I HA 0.336 4.507 4.170 0.001 0.000 0.290 125 I C -2.398 173.888 176.117 0.282 0.000 1.088 125 I CA -2.055 59.507 61.300 0.437 0.000 1.047 125 I CB 3.281 41.453 38.000 0.287 0.000 1.237 125 I HN 0.260 nan 8.210 nan 0.000 0.421 126 P HA 0.187 nan 4.420 nan 0.000 0.281 126 P C -1.561 175.733 177.300 -0.010 0.000 1.249 126 P CA -0.453 62.700 63.100 0.090 0.000 0.810 126 P CB 1.547 33.294 31.700 0.079 0.000 1.008 127 Q N 2.130 121.905 119.800 -0.042 0.000 2.347 127 Q HA 0.517 4.858 4.340 0.001 0.000 0.271 127 Q C -1.600 174.348 176.000 -0.088 0.000 1.064 127 Q CA -0.726 55.037 55.803 -0.066 0.000 0.800 127 Q CB 1.782 30.487 28.738 -0.055 0.000 1.304 127 Q HN 0.459 nan 8.270 nan 0.000 0.438 128 I N 2.519 123.020 120.570 -0.116 0.000 2.466 128 I HA 0.336 4.507 4.170 0.001 0.000 0.289 128 I C -0.032 175.964 176.117 -0.202 0.000 1.026 128 I CA -0.495 60.691 61.300 -0.191 0.000 1.078 128 I CB 2.159 39.970 38.000 -0.314 0.000 1.249 128 I HN 0.654 nan 8.210 nan 0.000 0.429 129 S N 6.731 122.334 115.700 -0.162 0.000 2.726 129 S HA 0.861 5.332 4.470 0.001 0.000 0.308 129 S C -0.812 173.755 174.600 -0.055 0.000 1.115 129 S CA -0.850 57.228 58.200 -0.204 0.000 0.965 129 S CB 2.080 65.154 63.200 -0.209 0.000 1.145 129 S HN 0.481 nan 8.310 nan 0.000 0.532 130 L N 1.457 122.660 121.223 -0.034 0.000 2.457 130 L HA 0.376 4.716 4.340 0.001 0.000 0.266 130 L C -1.335 175.688 176.870 0.255 0.000 0.979 130 L CA -0.579 54.339 54.840 0.129 0.000 0.857 130 L CB 1.349 43.401 42.059 -0.012 0.000 1.213 130 L HN 0.771 nan 8.230 nan 0.000 0.418 131 H N 3.655 122.983 119.070 0.430 0.000 2.799 131 H HA 0.311 4.868 4.556 0.001 0.000 0.225 131 H C -0.066 175.608 175.328 0.577 0.000 1.904 131 H CA -0.195 56.228 56.048 0.624 0.000 1.344 131 H CB -0.201 30.100 29.762 0.899 0.000 1.744 131 H HN 0.367 nan 8.280 nan 0.000 0.542 132 L N 1.297 122.865 121.223 0.576 0.000 2.540 132 L HA 0.051 4.392 4.340 0.001 0.000 0.276 132 L C 1.099 178.434 176.870 0.775 0.000 1.212 132 L CA -0.371 54.810 54.840 0.569 0.000 0.893 132 L CB 0.305 42.687 42.059 0.538 0.000 1.138 132 L HN 0.499 nan 8.230 nan 0.000 0.491 133 A N 3.608 126.686 122.820 0.430 0.000 2.429 133 A HA 0.041 4.361 4.320 0.001 0.000 0.242 133 A C 0.280 177.986 177.584 0.203 0.000 1.088 133 A CA -0.254 51.972 52.037 0.315 0.000 0.784 133 A CB 0.053 19.114 19.000 0.101 0.000 1.038 133 A HN 0.774 nan 8.150 nan 0.000 0.501 134 N N 0.946 119.607 118.700 -0.066 0.000 2.462 134 N HA 0.282 5.022 4.740 0.001 0.000 0.242 134 N C -2.066 173.202 175.510 -0.404 0.000 1.010 134 N CA -2.275 50.367 53.050 -0.680 0.000 0.939 134 N CB 1.246 39.567 38.487 -0.277 0.000 1.127 134 N HN 0.231 nan 8.380 nan 0.000 0.509 135 P HA 0.036 nan 4.420 nan 0.000 0.242 135 P C 0.598 177.750 177.300 -0.247 0.000 1.197 135 P CA 0.284 63.204 63.100 -0.299 0.000 0.765 135 P CB 0.166 31.702 31.700 -0.273 0.000 0.936 136 A N -1.220 121.431 122.820 -0.282 0.000 2.168 136 A HA 0.058 4.379 4.320 0.001 0.000 0.215 136 A C 0.727 178.061 177.584 -0.417 0.000 1.152 136 A CA 0.704 52.571 52.037 -0.283 0.000 0.716 136 A CB -0.838 18.005 19.000 -0.262 0.000 0.794 136 A HN 0.125 nan 8.150 nan 0.000 0.465 137 F N -2.445 117.371 119.950 -0.223 0.000 2.594 137 F HA 0.343 4.871 4.527 0.001 0.000 0.335 137 F C 1.455 177.171 175.800 -0.141 0.000 1.058 137 F CA -0.761 57.105 58.000 -0.223 0.000 0.981 137 F CB 0.882 39.666 39.000 -0.361 0.000 1.289 137 F HN -0.021 nan 8.300 nan 0.000 0.490 138 Q N 0.934 120.793 119.800 0.099 0.000 2.124 138 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 138 Q C -0.046 175.999 176.000 0.075 0.000 0.977 138 Q CA 1.644 57.481 55.803 0.057 0.000 0.850 138 Q CB 0.103 28.872 28.738 0.053 0.000 0.901 138 Q HN 0.752 nan 8.270 nan 0.000 0.429 139 S N -3.562 112.221 115.700 0.137 0.000 2.636 139 S HA 0.602 5.072 4.470 0.001 0.000 0.268 139 S C 0.256 174.974 174.600 0.195 0.000 1.159 139 S CA -0.150 58.116 58.200 0.110 0.000 0.815 139 S CB 1.123 64.357 63.200 0.057 0.000 1.130 139 S HN 0.635 nan 8.310 nan 0.000 0.471 140 G N 1.169 110.023 108.800 0.090 0.000 2.582 140 G HA2 -0.110 3.851 3.960 0.001 0.000 0.288 140 G HA3 -0.110 3.851 3.960 0.001 0.000 0.288 140 G C 0.125 175.126 174.900 0.169 0.000 1.247 140 G CA 1.311 46.443 45.100 0.054 0.000 0.972 140 G HN 2.387 nan 8.290 nan 0.000 0.557 141 H N -1.670 117.395 119.070 -0.009 0.000 2.862 141 H HA -0.204 4.352 4.556 0.001 0.000 0.290 141 H C 1.280 176.741 175.328 0.223 0.000 1.211 141 H CA 1.708 57.693 56.048 -0.106 0.000 1.140 141 H CB -2.093 27.178 29.762 -0.818 0.000 1.341 141 H HN 1.042 nan 8.280 nan 0.000 0.392 142 F N -0.120 119.975 119.950 0.241 0.000 2.333 142 F HA -0.050 4.478 4.527 0.001 0.000 0.300 142 F C 1.405 177.498 175.800 0.488 0.000 1.083 142 F CA 0.798 59.093 58.000 0.490 0.000 1.395 142 F CB 0.064 39.391 39.000 0.545 0.000 1.056 142 F HN 0.045 nan 8.300 nan 0.000 0.529 143 K N 0.697 121.180 120.400 0.138 0.000 2.514 143 K HA 0.195 4.515 4.320 0.001 0.000 0.207 143 K C -0.438 176.196 176.600 0.056 0.000 1.035 143 K CA -0.153 56.083 56.287 -0.086 0.000 1.113 143 K CB 0.888 33.187 32.500 -0.335 0.000 0.846 143 K HN 0.043 nan 8.250 nan 0.000 0.491 144 T N 3.508 118.157 114.554 0.158 0.000 2.733 144 T HA 0.240 4.591 4.350 0.001 0.000 0.294 144 T C -2.521 172.325 174.700 0.244 0.000 0.956 144 T CA -1.687 60.510 62.100 0.161 0.000 0.987 144 T CB 1.220 70.142 68.868 0.089 0.000 0.920 144 T HN -0.065 nan 8.240 nan 0.000 0.470 145 P HA 0.307 nan 4.420 nan 0.000 0.269 145 P C -0.342 177.113 177.300 0.260 0.000 1.215 145 P CA -0.438 62.787 63.100 0.208 0.000 0.780 145 P CB 0.392 32.174 31.700 0.137 0.000 0.898 146 I N -2.281 118.453 120.570 0.274 0.000 3.002 146 I HA 0.682 4.853 4.170 0.001 0.000 0.310 146 I C 0.019 176.268 176.117 0.220 0.000 1.087 146 I CA -1.048 60.397 61.300 0.242 0.000 1.017 146 I CB 2.229 40.380 38.000 0.252 0.000 1.226 146 I HN 0.262 nan 8.210 nan 0.000 0.443 147 T N -0.645 114.008 114.554 0.165 0.000 2.849 147 T HA 0.272 4.623 4.350 0.001 0.000 0.284 147 T C 0.749 175.564 174.700 0.191 0.000 1.004 147 T CA -0.475 61.710 62.100 0.143 0.000 1.021 147 T CB 0.850 69.771 68.868 0.087 0.000 1.013 147 T HN 0.673 nan 8.240 nan 0.000 0.527 148 N N 1.015 119.799 118.700 0.139 0.000 2.149 148 N HA -0.108 4.633 4.740 0.001 0.000 0.188 148 N C 1.319 176.914 175.510 0.142 0.000 1.019 148 N CA 1.184 54.310 53.050 0.127 0.000 0.857 148 N CB -0.534 37.976 38.487 0.040 0.000 0.997 148 N HN 0.638 nan 8.380 nan 0.000 0.426 149 D N 0.946 121.406 120.400 0.100 0.000 2.117 149 D HA -0.112 4.528 4.640 0.001 0.000 0.197 149 D C 1.931 178.287 176.300 0.094 0.000 0.987 149 D CA 0.857 54.905 54.000 0.080 0.000 0.829 149 D CB -0.189 40.639 40.800 0.046 0.000 0.961 149 D HN 0.404 nan 8.370 nan 0.000 0.460 150 Q N -0.776 119.084 119.800 0.100 0.000 2.084 150 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 150 Q C 2.030 178.113 176.000 0.139 0.000 0.978 150 Q CA 0.895 56.742 55.803 0.073 0.000 0.844 150 Q CB -0.189 28.570 28.738 0.035 0.000 0.898 150 Q HN 0.430 nan 8.270 nan 0.000 0.426 151 Y N 1.412 121.775 120.300 0.106 0.000 2.181 151 Y HA -0.263 4.288 4.550 0.001 0.000 0.288 151 Y C 2.053 178.028 175.900 0.124 0.000 1.146 151 Y CA 1.406 59.607 58.100 0.168 0.000 1.164 151 Y CB 0.243 38.824 38.460 0.203 0.000 0.982 151 Y HN -0.030 nan 8.280 nan 0.000 0.515 152 K N 0.038 120.617 120.400 0.299 0.000 2.097 152 K HA -0.201 4.120 4.320 0.001 0.000 0.206 152 K C 1.946 178.622 176.600 0.127 0.000 1.049 152 K CA 1.701 58.101 56.287 0.188 0.000 0.933 152 K CB -0.111 32.459 32.500 0.118 0.000 0.717 152 K HN 0.304 nan 8.250 nan 0.000 0.442 153 K N 0.716 121.171 120.400 0.091 0.000 2.057 153 K HA -0.087 4.234 4.320 0.001 0.000 0.207 153 K C 2.063 178.683 176.600 0.033 0.000 1.049 153 K CA 1.198 57.511 56.287 0.042 0.000 0.931 153 K CB -0.149 32.355 32.500 0.008 0.000 0.714 153 K HN 0.107 nan 8.250 nan 0.000 0.440 154 I N 1.263 121.853 120.570 0.034 0.000 2.264 154 I HA -0.284 3.886 4.170 0.001 0.000 0.248 154 I C 1.984 178.135 176.117 0.056 0.000 1.111 154 I CA 1.231 62.535 61.300 0.006 0.000 1.382 154 I CB -0.220 37.752 38.000 -0.046 0.000 1.060 154 I HN 0.131 nan 8.210 nan 0.000 0.418 155 L N -0.145 121.145 121.223 0.113 0.000 2.376 155 L HA -0.075 4.266 4.340 0.001 0.000 0.219 155 L C 0.695 177.615 176.870 0.083 0.000 1.133 155 L CA 0.370 55.282 54.840 0.121 0.000 0.816 155 L CB -0.358 41.802 42.059 0.169 0.000 0.933 155 L HN 0.186 nan 8.230 nan 0.000 0.449 156 D N -0.773 119.665 120.400 0.063 0.000 2.396 156 D HA 0.083 4.724 4.640 0.001 0.000 0.225 156 D C 0.948 177.266 176.300 0.031 0.000 1.121 156 D CA -0.014 54.014 54.000 0.046 0.000 0.853 156 D CB 1.487 42.311 40.800 0.039 0.000 1.043 156 D HN -0.162 nan 8.370 nan 0.000 0.500 157 S N 1.630 117.350 115.700 0.033 0.000 2.465 157 S HA -0.161 4.309 4.470 0.001 0.000 0.241 157 S C 1.864 176.472 174.600 0.014 0.000 1.000 157 S CA 1.155 59.368 58.200 0.023 0.000 0.964 157 S CB -0.061 63.160 63.200 0.035 0.000 0.763 157 S HN 0.662 nan 8.310 nan 0.000 0.512 158 S N 1.196 116.905 115.700 0.015 0.000 2.496 158 S HA -0.009 4.461 4.470 0.001 0.000 0.224 158 S C 1.050 175.651 174.600 0.002 0.000 0.996 158 S CA 0.407 58.613 58.200 0.010 0.000 0.927 158 S CB -0.655 62.552 63.200 0.012 0.000 0.774 158 S HN 0.570 nan 8.310 nan 0.000 0.524 159 T N -1.299 113.255 114.554 -0.001 0.000 2.874 159 T HA 0.489 4.840 4.350 0.001 0.000 0.281 159 T C 1.140 175.828 174.700 -0.020 0.000 0.994 159 T CA -0.167 61.927 62.100 -0.011 0.000 1.015 159 T CB 1.366 70.227 68.868 -0.012 0.000 1.028 159 T HN 0.031 nan 8.240 nan 0.000 0.523 160 V N 1.225 121.122 119.914 -0.029 0.000 2.392 160 V HA -0.148 3.973 4.120 0.001 0.000 0.249 160 V C 2.404 178.468 176.094 -0.049 0.000 1.059 160 V CA 2.344 64.622 62.300 -0.037 0.000 1.051 160 V CB -0.986 30.812 31.823 -0.041 0.000 0.658 160 V HN 0.979 nan 8.190 nan 0.000 0.455 161 E N 0.588 120.752 120.200 -0.060 0.000 2.051 161 E HA -0.081 4.269 4.350 0.001 0.000 0.192 161 E C 2.190 178.751 176.600 -0.066 0.000 0.991 161 E CA 1.512 57.864 56.400 -0.081 0.000 0.799 161 E CB -0.941 28.706 29.700 -0.087 0.000 0.748 161 E HN 0.660 nan 8.360 nan 0.000 0.449 162 G N 0.755 109.532 108.800 -0.038 0.000 2.408 162 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 162 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 162 G C 1.342 176.222 174.900 -0.033 0.000 1.150 162 G CA 0.691 45.777 45.100 -0.023 0.000 0.776 162 G HN 0.157 nan 8.290 nan 0.000 0.542 163 K N 0.064 120.445 120.400 -0.031 0.000 2.097 163 K HA -0.004 4.316 4.320 0.001 0.000 0.206 163 K C 2.706 179.280 176.600 -0.042 0.000 1.049 163 K CA 0.746 57.014 56.287 -0.032 0.000 0.933 163 K CB -0.126 32.361 32.500 -0.023 0.000 0.717 163 K HN 0.157 nan 8.250 nan 0.000 0.442 164 R N 0.610 121.081 120.500 -0.048 0.000 2.073 164 R HA -0.137 4.203 4.340 0.001 0.000 0.234 164 R C 2.366 178.635 176.300 -0.053 0.000 1.134 164 R CA 1.160 57.229 56.100 -0.051 0.000 0.952 164 R CB -0.473 29.789 30.300 -0.063 0.000 0.850 164 R HN 0.105 nan 8.270 nan 0.000 0.433 165 L N 1.589 122.776 121.223 -0.060 0.000 1.989 165 L HA -0.194 4.147 4.340 0.001 0.000 0.211 165 L C 1.521 178.341 176.870 -0.083 0.000 1.071 165 L CA 1.886 56.700 54.840 -0.042 0.000 0.749 165 L CB -0.583 41.465 42.059 -0.019 0.000 0.890 165 L HN 0.113 nan 8.230 nan 0.000 0.431 166 N N -0.035 118.595 118.700 -0.116 0.000 2.309 166 N HA -0.095 4.645 4.740 0.001 0.000 0.182 166 N C 1.794 177.205 175.510 -0.166 0.000 1.018 166 N CA 1.302 54.225 53.050 -0.212 0.000 0.876 166 N CB -0.361 38.026 38.487 -0.167 0.000 0.972 166 N HN 0.562 nan 8.380 nan 0.000 0.434 167 A N 1.179 123.948 122.820 -0.084 0.000 1.902 167 A HA -0.088 4.232 4.320 0.001 0.000 0.217 167 A C 2.308 179.869 177.584 -0.040 0.000 1.181 167 A CA 1.150 53.158 52.037 -0.048 0.000 0.623 167 A CB -0.416 18.566 19.000 -0.031 0.000 0.818 167 A HN 0.177 nan 8.150 nan 0.000 0.443 168 M N -0.573 119.006 119.600 -0.034 0.000 2.086 168 M HA -0.099 4.381 4.480 0.001 0.000 0.261 168 M C 2.132 178.431 176.300 -0.002 0.000 1.067 168 M CA 1.372 56.672 55.300 0.000 0.000 1.116 168 M CB -0.556 32.067 32.600 0.038 0.000 1.348 168 M HN 0.368 nan 8.290 nan 0.000 0.407 169 L N -1.034 120.143 121.223 -0.076 0.000 2.083 169 L HA -0.208 4.133 4.340 0.001 0.000 0.209 169 L C 2.732 179.608 176.870 0.009 0.000 1.083 169 L CA 1.100 55.877 54.840 -0.105 0.000 0.752 169 L CB -0.797 41.001 42.059 -0.435 0.000 0.899 169 L HN 0.331 nan 8.230 nan 0.000 0.433 170 S N -0.070 115.610 115.700 -0.033 0.000 2.368 170 S HA -0.240 4.230 4.470 0.001 0.000 0.225 170 S C 2.076 176.734 174.600 0.096 0.000 1.030 170 S CA 1.641 59.930 58.200 0.148 0.000 0.999 170 S CB -0.030 63.233 63.200 0.107 0.000 0.844 170 S HN 0.304 nan 8.310 nan 0.000 0.459 171 K N 0.311 120.731 120.400 0.034 0.000 2.097 171 K HA 0.016 4.336 4.320 0.001 0.000 0.205 171 K C 1.972 178.557 176.600 -0.025 0.000 1.050 171 K CA 1.426 57.708 56.287 -0.008 0.000 0.938 171 K CB -0.255 32.227 32.500 -0.030 0.000 0.718 171 K HN 0.419 nan 8.250 nan 0.000 0.442 172 I N 0.864 121.462 120.570 0.046 0.000 2.163 172 I HA -0.293 3.877 4.170 0.001 0.000 0.243 172 I C 2.407 178.601 176.117 0.128 0.000 1.085 172 I CA 1.395 62.774 61.300 0.132 0.000 1.347 172 I CB -0.338 37.817 38.000 0.258 0.000 1.044 172 I HN 0.241 nan 8.210 nan 0.000 0.408 173 A N 0.266 123.167 122.820 0.136 0.000 1.933 173 A HA -0.221 4.099 4.320 0.001 0.000 0.218 173 A C 1.918 179.526 177.584 0.040 0.000 1.175 173 A CA 1.926 54.023 52.037 0.100 0.000 0.628 173 A CB -0.562 18.541 19.000 0.173 0.000 0.814 173 A HN 0.352 nan 8.150 nan 0.000 0.444 174 D N -0.052 120.361 120.400 0.023 0.000 2.123 174 D HA -0.105 4.536 4.640 0.001 0.000 0.196 174 D C 2.076 178.349 176.300 -0.044 0.000 0.992 174 D CA 1.568 55.556 54.000 -0.019 0.000 0.833 174 D CB -0.767 40.013 40.800 -0.032 0.000 0.954 174 D HN 0.428 nan 8.370 nan 0.000 0.455 175 G N 0.799 109.549 108.800 -0.083 0.000 2.421 175 G HA2 -0.193 3.768 3.960 0.001 0.000 0.216 175 G HA3 -0.193 3.768 3.960 0.001 0.000 0.216 175 G C 1.795 176.741 174.900 0.078 0.000 1.171 175 G CA 0.332 45.369 45.100 -0.104 0.000 0.775 175 G HN 0.256 nan 8.290 nan 0.000 0.543 176 L N 0.003 121.312 121.223 0.143 0.000 2.079 176 L HA -0.140 4.201 4.340 0.001 0.000 0.210 176 L C 2.923 179.845 176.870 0.088 0.000 1.081 176 L CA 1.415 56.353 54.840 0.164 0.000 0.752 176 L CB -0.403 41.685 42.059 0.048 0.000 0.896 176 L HN 0.264 nan 8.230 nan 0.000 0.433 177 Q N 0.660 120.452 119.800 -0.013 0.000 2.135 177 Q HA -0.270 4.071 4.340 0.001 0.000 0.204 177 Q C 2.020 177.948 176.000 -0.121 0.000 0.981 177 Q CA 1.892 57.631 55.803 -0.107 0.000 0.856 177 Q CB -0.119 28.573 28.738 -0.077 0.000 0.902 177 Q HN 0.468 nan 8.270 nan 0.000 0.425 178 E N -0.596 119.568 120.200 -0.060 0.000 2.077 178 E HA -0.190 4.160 4.350 0.001 0.000 0.193 178 E C 1.824 178.390 176.600 -0.056 0.000 0.989 178 E CA 1.295 57.664 56.400 -0.051 0.000 0.800 178 E CB -0.149 29.535 29.700 -0.027 0.000 0.746 178 E HN 0.478 nan 8.360 nan 0.000 0.452 179 L N 0.555 121.762 121.223 -0.026 0.000 2.056 179 L HA -0.142 4.198 4.340 0.001 0.000 0.207 179 L C 2.725 179.494 176.870 -0.168 0.000 1.078 179 L CA 1.331 56.160 54.840 -0.018 0.000 0.749 179 L CB -0.499 41.624 42.059 0.107 0.000 0.901 179 L HN 0.245 nan 8.230 nan 0.000 0.433 180 E N 0.571 120.479 120.200 -0.487 0.000 2.110 180 E HA -0.226 4.125 4.350 0.001 0.000 0.193 180 E C 1.776 178.184 176.600 -0.320 0.000 0.988 180 E CA 1.087 57.039 56.400 -0.746 0.000 0.804 180 E CB 0.119 29.179 29.700 -1.065 0.000 0.745 180 E HN 0.438 nan 8.360 nan 0.000 0.458 181 N N 0.503 119.074 118.700 -0.214 0.000 2.364 181 N HA -0.122 4.619 4.740 0.001 0.000 0.183 181 N C 1.062 176.524 175.510 -0.079 0.000 1.022 181 N CA 0.817 53.794 53.050 -0.122 0.000 0.883 181 N CB 0.044 38.477 38.487 -0.090 0.000 0.965 181 N HN 0.259 nan 8.380 nan 0.000 0.438 182 Q N -0.726 119.029 119.800 -0.075 0.000 2.247 182 Q HA 0.240 4.581 4.340 0.001 0.000 0.204 182 Q C 0.675 176.661 176.000 -0.023 0.000 0.872 182 Q CA 0.045 55.835 55.803 -0.021 0.000 0.951 182 Q CB 0.340 29.088 28.738 0.017 0.000 1.099 182 Q HN 0.327 nan 8.270 nan 0.000 0.501 183 G N 1.026 109.775 108.800 -0.086 0.000 2.198 183 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 183 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 183 G C 0.140 174.901 174.900 -0.232 0.000 1.025 183 G CA 0.325 45.370 45.100 -0.090 0.000 0.769 183 G HN 0.233 nan 8.290 nan 0.000 0.507 184 V N 2.561 122.281 119.914 -0.323 0.000 2.408 184 V HA 0.362 4.482 4.120 0.001 0.000 0.267 184 V C -1.062 174.760 176.094 -0.454 0.000 1.047 184 V CA -1.310 60.577 62.300 -0.689 0.000 0.937 184 V CB 1.177 32.767 31.823 -0.388 0.000 0.999 184 V HN 0.273 nan 8.190 nan 0.000 0.472 185 P HA 0.252 nan 4.420 nan 0.000 0.275 185 P C -0.848 176.281 177.300 -0.286 0.000 1.228 185 P CA -0.079 62.810 63.100 -0.352 0.000 0.786 185 P CB 1.363 32.873 31.700 -0.317 0.000 0.927 186 V N 4.202 123.957 119.914 -0.266 0.000 2.531 186 V HA 0.237 4.357 4.120 0.001 0.000 0.301 186 V C 0.376 176.368 176.094 -0.171 0.000 1.034 186 V CA -0.768 61.392 62.300 -0.233 0.000 0.865 186 V CB 1.762 33.374 31.823 -0.351 0.000 0.995 186 V HN 0.369 nan 8.190 nan 0.000 0.424 187 L N 5.433 126.599 121.223 -0.095 0.000 2.407 187 L HA 0.323 4.663 4.340 0.001 0.000 0.282 187 L C -0.593 176.252 176.870 -0.043 0.000 1.110 187 L CA 0.206 55.019 54.840 -0.044 0.000 0.863 187 L CB -0.069 41.957 42.059 -0.056 0.000 1.207 187 L HN 0.545 nan 8.230 nan 0.000 0.454 188 F N 4.813 124.584 119.950 -0.299 0.000 2.388 188 F HA 0.407 4.935 4.527 0.001 0.000 0.358 188 F C 0.307 175.929 175.800 -0.297 0.000 1.122 188 F CA -0.767 56.978 58.000 -0.425 0.000 1.056 188 F CB 0.822 39.358 39.000 -0.774 0.000 1.155 188 F HN 0.331 nan 8.300 nan 0.000 0.461 189 R N 8.261 128.371 120.500 -0.651 0.000 2.477 189 R HA 0.395 4.735 4.340 0.001 0.000 0.285 189 R C -2.934 173.024 176.300 -0.570 0.000 1.415 189 R CA -1.841 54.014 56.100 -0.410 0.000 1.446 189 R CB 0.651 30.842 30.300 -0.182 0.000 1.110 189 R HN 0.344 nan 8.270 nan 0.000 0.590 190 P HA 0.186 nan 4.420 nan 0.000 0.284 190 P C -0.155 176.943 177.300 -0.337 0.000 1.258 190 P CA -0.302 62.422 63.100 -0.628 0.000 0.824 190 P CB 1.084 32.360 31.700 -0.707 0.000 1.038 191 L N -0.703 120.164 121.223 -0.592 0.000 3.597 191 L HA -0.221 4.120 4.340 0.001 0.000 0.440 191 L C 1.126 177.984 176.870 -0.020 0.000 1.277 191 L CA 0.142 54.473 54.840 -0.848 0.000 0.852 191 L CB -2.155 39.583 42.059 -0.536 0.000 1.708 191 L HN 0.710 nan 8.230 nan 0.000 0.885 192 H N 0.338 119.400 119.070 -0.014 0.000 2.597 192 H HA 0.288 4.844 4.556 0.001 0.000 0.370 192 H C 0.698 176.225 175.328 0.330 0.000 1.281 192 H CA 0.052 56.177 56.048 0.127 0.000 1.422 192 H CB 0.522 30.319 29.762 0.059 0.000 1.524 192 H HN 0.313 nan 8.280 nan 0.000 0.607 193 E N 0.327 120.578 120.200 0.085 0.000 2.440 193 E HA -0.202 4.149 4.350 0.001 0.000 0.246 193 E C 1.472 177.862 176.600 -0.350 0.000 1.165 193 E CA 0.634 57.000 56.400 -0.056 0.000 0.726 193 E CB -0.671 29.148 29.700 0.198 0.000 1.271 193 E HN 0.641 nan 8.360 nan 0.000 0.397 194 M N -0.197 119.160 119.600 -0.405 0.000 2.460 194 M HA -0.062 4.418 4.480 0.001 0.000 0.263 194 M C 1.217 176.861 176.300 -1.093 0.000 1.071 194 M CA 1.919 56.788 55.300 -0.718 0.000 1.096 194 M CB -0.737 31.188 32.600 -1.125 0.000 1.408 194 M HN 0.208 nan 8.290 nan 0.000 0.463 195 N N 1.341 119.510 118.700 -0.885 0.000 2.398 195 N HA 0.107 4.847 4.740 0.001 0.000 0.188 195 N C 0.849 176.047 175.510 -0.519 0.000 1.122 195 N CA 0.657 53.397 53.050 -0.517 0.000 0.866 195 N CB -0.786 37.615 38.487 -0.143 0.000 0.970 195 N HN 0.399 nan 8.380 nan 0.000 0.462 196 G N 0.792 109.058 108.800 -0.891 0.000 2.588 196 G HA2 0.222 4.182 3.960 0.001 0.000 0.281 196 G HA3 0.222 4.182 3.960 0.001 0.000 0.281 196 G C 0.500 174.666 174.900 -1.223 0.000 1.236 196 G CA -0.325 43.855 45.100 -1.535 0.000 0.969 196 G HN 0.330 nan 8.290 nan 0.000 0.504 197 E N -1.136 118.398 120.200 -1.110 0.000 2.583 197 E HA 0.042 4.392 4.350 0.001 0.000 0.213 197 E C 1.079 177.467 176.600 -0.354 0.000 0.989 197 E CA -0.148 55.968 56.400 -0.472 0.000 0.991 197 E CB -0.078 29.552 29.700 -0.116 0.000 1.040 197 E HN 0.781 nan 8.360 nan 0.000 0.481 198 W N 0.353 121.377 121.300 -0.461 0.000 2.678 198 W HA 0.403 5.063 4.660 0.001 0.000 0.282 198 W C 0.488 176.620 176.519 -0.646 0.000 1.137 198 W CA -0.427 56.567 57.345 -0.585 0.000 1.515 198 W CB -0.700 28.291 29.460 -0.780 0.000 1.101 198 W HN -0.270 nan 8.180 nan 0.000 0.564 199 F N 3.033 122.523 119.950 -0.767 0.000 2.418 199 F HA 0.083 4.611 4.527 0.001 0.000 0.341 199 F C 1.886 177.166 175.800 -0.867 0.000 1.120 199 F CA -1.786 55.556 58.000 -1.097 0.000 1.232 199 F CB -0.020 37.630 39.000 -2.250 0.000 1.175 199 F HN 0.161 nan 8.300 nan 0.000 0.569 200 W N 1.767 122.882 121.300 -0.307 0.000 2.364 200 W HA -0.194 4.467 4.660 0.000 0.000 0.281 200 W C 1.135 177.694 176.519 0.067 0.000 1.219 200 W CA 1.075 58.396 57.345 -0.040 0.000 1.220 200 W CB -1.334 28.205 29.460 0.131 0.000 1.127 200 W HN 0.821 nan 8.180 nan 0.000 0.556 201 W N 2.102 123.087 121.300 -0.524 0.000 3.047 201 W HA 0.570 5.230 4.660 0.001 0.000 0.250 201 W C 1.055 177.646 176.519 0.120 0.000 1.314 201 W CA 0.128 57.248 57.345 -0.375 0.000 1.540 201 W CB -1.015 27.929 29.460 -0.859 0.000 1.127 201 W HN -0.142 nan 8.180 nan 0.000 0.679 202 G N 1.337 110.022 108.800 -0.192 0.000 2.695 202 G HA2 0.478 4.439 3.960 0.001 0.000 0.213 202 G HA3 0.478 4.439 3.960 0.001 0.000 0.213 202 G C -0.665 174.183 174.900 -0.087 0.000 1.406 202 G CA -1.154 43.801 45.100 -0.242 0.000 1.049 202 G HN 0.057 nan 8.290 nan 0.000 0.573 203 L N 0.519 121.636 121.223 -0.177 0.000 2.461 203 L HA 0.138 4.478 4.340 0.001 0.000 0.272 203 L C 2.222 179.056 176.870 -0.061 0.000 1.197 203 L CA 0.195 55.005 54.840 -0.050 0.000 0.836 203 L CB 1.233 43.270 42.059 -0.037 0.000 1.105 203 L HN 0.786 nan 8.230 nan 0.000 0.477 204 T N -2.562 112.002 114.554 0.017 0.000 3.023 204 T HA -0.010 4.341 4.350 0.001 0.000 0.266 204 T C 0.725 175.443 174.700 0.030 0.000 1.093 204 T CA 0.262 62.385 62.100 0.039 0.000 1.129 204 T CB 0.209 69.121 68.868 0.074 0.000 0.899 204 T HN 0.425 nan 8.240 nan 0.000 0.491 205 S N -0.596 115.122 115.700 0.030 0.000 2.541 205 S HA 0.431 4.902 4.470 0.001 0.000 0.271 205 S C -1.461 173.197 174.600 0.097 0.000 1.133 205 S CA -1.066 57.176 58.200 0.071 0.000 0.876 205 S CB 0.911 64.161 63.200 0.084 0.000 1.105 205 S HN 0.385 nan 8.310 nan 0.000 0.470 206 Y N 4.448 124.755 120.300 0.011 0.000 2.910 206 Y HA -0.114 4.437 4.550 0.001 0.000 0.358 206 Y C 1.079 177.014 175.900 0.057 0.000 1.293 206 Y CA 1.332 59.445 58.100 0.021 0.000 1.630 206 Y CB -0.098 38.378 38.460 0.027 0.000 1.178 206 Y HN 0.889 nan 8.280 nan 0.000 0.550 207 N N 2.830 121.367 118.700 -0.272 0.000 2.666 207 N HA -0.327 4.414 4.740 0.001 0.000 0.248 207 N C -0.538 175.163 175.510 0.319 0.000 1.118 207 N CA 1.490 54.521 53.050 -0.032 0.000 0.722 207 N CB -0.854 37.516 38.487 -0.196 0.000 1.050 207 N HN 0.742 nan 8.380 nan 0.000 0.550 208 Q N 0.996 120.934 119.800 0.230 0.000 2.389 208 Q HA 0.215 4.555 4.340 0.001 0.000 0.244 208 Q C -0.154 175.876 176.000 0.051 0.000 1.056 208 Q CA -0.330 55.569 55.803 0.160 0.000 0.908 208 Q CB 0.511 29.309 28.738 0.101 0.000 1.273 208 Q HN 0.116 nan 8.270 nan 0.000 0.471 209 K N 2.963 123.327 120.400 -0.060 0.000 2.451 209 K HA 0.011 4.331 4.320 0.001 0.000 0.280 209 K C -0.985 175.457 176.600 -0.263 0.000 1.020 209 K CA 0.222 56.222 56.287 -0.479 0.000 1.008 209 K CB 0.479 32.603 32.500 -0.627 0.000 0.917 209 K HN 0.598 nan 8.250 nan 0.000 0.478 210 D N 3.818 124.046 120.400 -0.286 0.000 2.402 210 D HA 0.155 4.796 4.640 0.001 0.000 0.252 210 D C 0.084 176.246 176.300 -0.230 0.000 1.294 210 D CA -0.510 53.382 54.000 -0.180 0.000 0.948 210 D CB 0.744 41.485 40.800 -0.100 0.000 1.202 210 D HN 0.460 nan 8.370 nan 0.000 0.561 211 N N 2.174 120.745 118.700 -0.213 0.000 2.149 211 N HA -0.194 4.546 4.740 0.001 0.000 0.188 211 N C 1.335 176.741 175.510 -0.174 0.000 1.019 211 N CA 0.961 53.882 53.050 -0.214 0.000 0.857 211 N CB 0.142 38.533 38.487 -0.159 0.000 0.997 211 N HN 0.554 nan 8.380 nan 0.000 0.426 212 E N 0.896 121.017 120.200 -0.132 0.000 2.072 212 E HA -0.119 4.232 4.350 0.001 0.000 0.191 212 E C 1.924 178.441 176.600 -0.138 0.000 0.985 212 E CA 0.924 57.258 56.400 -0.110 0.000 0.801 212 E CB -0.089 29.565 29.700 -0.076 0.000 0.750 212 E HN 0.070 nan 8.360 nan 0.000 0.452 213 R N 0.517 120.932 120.500 -0.142 0.000 2.081 213 R HA -0.013 4.327 4.340 0.001 0.000 0.235 213 R C 2.237 178.488 176.300 -0.083 0.000 1.131 213 R CA 1.695 57.703 56.100 -0.152 0.000 0.960 213 R CB -0.823 29.441 30.300 -0.060 0.000 0.856 213 R HN 0.367 nan 8.270 nan 0.000 0.436 214 I N -0.075 120.390 120.570 -0.175 0.000 2.163 214 I HA -0.311 3.860 4.170 0.001 0.000 0.243 214 I C 2.162 178.231 176.117 -0.081 0.000 1.085 214 I CA 1.726 62.839 61.300 -0.312 0.000 1.347 214 I CB -0.328 37.272 38.000 -0.666 0.000 1.044 214 I HN 0.154 nan 8.210 nan 0.000 0.408 215 S N 0.643 116.278 115.700 -0.109 0.000 2.368 215 S HA -0.104 4.366 4.470 0.001 0.000 0.225 215 S C 1.981 176.565 174.600 -0.026 0.000 1.030 215 S CA 1.229 59.391 58.200 -0.063 0.000 0.999 215 S CB -0.304 62.851 63.200 -0.076 0.000 0.844 215 S HN 0.317 nan 8.310 nan 0.000 0.459 216 L N -0.235 120.939 121.223 -0.082 0.000 2.093 216 L HA -0.122 4.219 4.340 0.001 0.000 0.208 216 L C 2.298 179.181 176.870 0.022 0.000 1.085 216 L CA 1.461 56.230 54.840 -0.117 0.000 0.755 216 L CB -0.614 41.178 42.059 -0.444 0.000 0.904 216 L HN 0.359 nan 8.230 nan 0.000 0.435 217 Y N 1.313 121.605 120.300 -0.013 0.000 2.128 217 Y HA -0.314 4.237 4.550 0.001 0.000 0.284 217 Y C 2.561 178.590 175.900 0.215 0.000 1.154 217 Y CA 1.736 59.988 58.100 0.253 0.000 1.149 217 Y CB -0.100 38.613 38.460 0.422 0.000 0.976 217 Y HN -0.003 nan 8.280 nan 0.000 0.505 218 K N -0.135 120.358 120.400 0.154 0.000 2.057 218 K HA -0.230 4.090 4.320 0.001 0.000 0.207 218 K C 2.139 178.662 176.600 -0.130 0.000 1.049 218 K CA 1.868 58.133 56.287 -0.037 0.000 0.931 218 K CB -0.259 32.217 32.500 -0.040 0.000 0.714 218 K HN 0.527 nan 8.250 nan 0.000 0.440 219 Q N 0.521 120.294 119.800 -0.044 0.000 2.096 219 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 219 Q C 2.202 178.206 176.000 0.007 0.000 0.982 219 Q CA 1.145 56.941 55.803 -0.012 0.000 0.850 219 Q CB -0.162 28.606 28.738 0.049 0.000 0.901 219 Q HN 0.191 nan 8.270 nan 0.000 0.422 220 L N -0.348 120.895 121.223 0.034 0.000 2.056 220 L HA -0.179 4.162 4.340 0.001 0.000 0.207 220 L C 2.152 178.967 176.870 -0.091 0.000 1.078 220 L CA 1.689 56.545 54.840 0.027 0.000 0.749 220 L CB -0.704 41.426 42.059 0.117 0.000 0.901 220 L HN 0.186 nan 8.230 nan 0.000 0.433 221 Y N 0.325 120.392 120.300 -0.390 0.000 2.128 221 Y HA -0.298 4.253 4.550 0.001 0.000 0.284 221 Y C 2.401 178.151 175.900 -0.249 0.000 1.154 221 Y CA 2.098 59.999 58.100 -0.331 0.000 1.149 221 Y CB 0.006 38.211 38.460 -0.425 0.000 0.976 221 Y HN 0.165 nan 8.280 nan 0.000 0.505 222 K N 0.136 120.467 120.400 -0.114 0.000 2.148 222 K HA -0.186 4.134 4.320 0.001 0.000 0.204 222 K C 2.127 178.603 176.600 -0.208 0.000 1.050 222 K CA 1.365 57.424 56.287 -0.379 0.000 0.942 222 K CB -0.137 32.004 32.500 -0.598 0.000 0.724 222 K HN 0.255 nan 8.250 nan 0.000 0.446 223 K N 1.563 121.960 120.400 -0.006 0.000 2.026 223 K HA -0.129 4.191 4.320 0.001 0.000 0.208 223 K C 2.007 178.695 176.600 0.146 0.000 1.048 223 K CA 1.230 57.592 56.287 0.125 0.000 0.929 223 K CB -0.045 32.521 32.500 0.110 0.000 0.713 223 K HN 0.041 nan 8.250 nan 0.000 0.439 224 I N 0.149 120.769 120.570 0.084 0.000 2.179 224 I HA -0.287 3.884 4.170 0.001 0.000 0.242 224 I C 2.295 178.561 176.117 0.248 0.000 1.088 224 I CA 1.284 62.687 61.300 0.173 0.000 1.357 224 I CB -0.414 37.649 38.000 0.105 0.000 1.051 224 I HN 0.261 nan 8.210 nan 0.000 0.409 225 Y N 1.499 121.730 120.300 -0.115 0.000 2.128 225 Y HA -0.354 4.196 4.550 0.001 0.000 0.284 225 Y C 2.660 178.489 175.900 -0.118 0.000 1.154 225 Y CA 2.147 60.005 58.100 -0.403 0.000 1.149 225 Y CB -0.480 37.621 38.460 -0.599 0.000 0.976 225 Y HN 0.219 nan 8.280 nan 0.000 0.505 226 H N -2.757 116.465 119.070 0.254 0.000 2.387 226 H HA -0.195 4.362 4.556 0.001 0.000 0.299 226 H C 1.861 177.244 175.328 0.092 0.000 1.090 226 H CA 1.418 57.571 56.048 0.174 0.000 1.332 226 H CB -0.414 29.470 29.762 0.203 0.000 1.386 226 H HN 0.449 nan 8.280 nan 0.000 0.516 227 Y N 0.990 121.385 120.300 0.160 0.000 2.114 227 Y HA -0.276 4.275 4.550 0.001 0.000 0.284 227 Y C 2.288 178.224 175.900 0.061 0.000 1.143 227 Y CA 1.384 59.545 58.100 0.102 0.000 1.135 227 Y CB -0.095 38.424 38.460 0.099 0.000 0.980 227 Y HN 0.079 nan 8.280 nan 0.000 0.499 228 M N -0.715 118.938 119.600 0.088 0.000 2.132 228 M HA -0.156 4.324 4.480 0.001 0.000 0.263 228 M C 1.979 178.212 176.300 -0.111 0.000 1.065 228 M CA 2.011 57.305 55.300 -0.010 0.000 1.122 228 M CB -1.486 31.219 32.600 0.175 0.000 1.365 228 M HN 0.252 nan 8.290 nan 0.000 0.411 229 T N 0.212 114.664 114.554 -0.170 0.000 2.814 229 T HA -0.044 4.307 4.350 0.001 0.000 0.254 229 T C 1.416 176.047 174.700 -0.114 0.000 1.037 229 T CA 1.114 63.087 62.100 -0.212 0.000 1.143 229 T CB -0.015 68.522 68.868 -0.552 0.000 0.866 229 T HN 0.240 nan 8.240 nan 0.000 0.431 230 D N 1.003 121.363 120.400 -0.066 0.000 2.202 230 D HA 0.025 4.666 4.640 0.001 0.000 0.214 230 D C 2.369 178.619 176.300 -0.083 0.000 0.967 230 D CA 1.107 55.088 54.000 -0.032 0.000 0.871 230 D CB -0.701 40.117 40.800 0.031 0.000 1.020 230 D HN 0.238 nan 8.370 nan 0.000 0.474 231 T N 1.232 115.704 114.554 -0.136 0.000 2.737 231 T HA -0.055 4.295 4.350 0.001 0.000 0.265 231 T C 1.736 176.277 174.700 -0.266 0.000 1.038 231 T CA 0.917 62.891 62.100 -0.210 0.000 1.144 231 T CB 0.210 68.893 68.868 -0.308 0.000 0.866 231 T HN -0.019 nan 8.240 nan 0.000 0.434 232 R N 0.229 120.519 120.500 -0.349 0.000 2.334 232 R HA 0.282 4.623 4.340 0.001 0.000 0.212 232 R C 1.685 177.892 176.300 -0.156 0.000 0.897 232 R CA 0.509 56.441 56.100 -0.280 0.000 1.056 232 R CB -0.280 29.809 30.300 -0.352 0.000 1.046 232 R HN 0.509 nan 8.270 nan 0.000 0.513 233 G N 2.053 110.778 108.800 -0.126 0.000 2.225 233 G HA2 -0.271 3.689 3.960 0.001 0.000 0.267 233 G HA3 -0.271 3.689 3.960 0.001 0.000 0.267 233 G C 0.019 174.888 174.900 -0.052 0.000 1.024 233 G CA 0.123 45.177 45.100 -0.077 0.000 0.784 233 G HN 0.243 nan 8.290 nan 0.000 0.507 234 L N 0.403 121.601 121.223 -0.042 0.000 2.407 234 L HA 0.284 4.624 4.340 0.001 0.000 0.282 234 L C 0.407 177.346 176.870 0.114 0.000 1.110 234 L CA -0.352 54.515 54.840 0.044 0.000 0.863 234 L CB 0.667 42.749 42.059 0.039 0.000 1.207 234 L HN 0.002 nan 8.230 nan 0.000 0.454 235 D N 0.558 121.045 120.400 0.145 0.000 2.402 235 D HA 0.017 4.657 4.640 0.001 0.000 0.216 235 D C 1.104 177.503 176.300 0.165 0.000 1.128 235 D CA 0.239 54.308 54.000 0.115 0.000 0.833 235 D CB 0.372 41.200 40.800 0.047 0.000 0.971 235 D HN 0.564 nan 8.370 nan 0.000 0.503 236 H N -0.775 118.254 119.070 -0.068 0.000 2.674 236 H HA 0.277 4.834 4.556 0.001 0.000 0.274 236 H C 0.040 175.300 175.328 -0.113 0.000 1.121 236 H CA -0.375 55.615 56.048 -0.097 0.000 1.132 236 H CB -0.365 29.309 29.762 -0.146 0.000 1.606 236 H HN -0.021 nan 8.280 nan 0.000 0.558 237 L N 1.689 122.751 121.223 -0.269 0.000 2.289 237 L HA 0.442 4.783 4.340 0.001 0.000 0.285 237 L C -0.165 176.656 176.870 -0.081 0.000 1.049 237 L CA -0.726 53.882 54.840 -0.387 0.000 0.804 237 L CB 2.019 43.717 42.059 -0.601 0.000 1.195 237 L HN 0.029 nan 8.230 nan 0.000 0.428 238 I N 1.809 122.321 120.570 -0.096 0.000 2.330 238 I HA 0.213 4.383 4.170 0.001 0.000 0.289 238 I C -0.912 175.266 176.117 0.101 0.000 1.001 238 I CA -0.274 61.095 61.300 0.115 0.000 1.193 238 I CB 1.140 39.205 38.000 0.107 0.000 1.345 238 I HN 0.489 nan 8.210 nan 0.000 0.461 239 W N 6.299 127.747 121.300 0.247 0.000 2.338 239 W HA 0.492 5.152 4.660 0.001 0.000 0.307 239 W C -0.534 176.165 176.519 0.300 0.000 1.167 239 W CA -0.426 57.111 57.345 0.320 0.000 1.208 239 W CB 1.054 30.774 29.460 0.433 0.000 1.228 239 W HN 0.054 nan 8.180 nan 0.000 0.499 240 V N 4.921 125.076 119.914 0.400 0.000 2.448 240 V HA 0.223 4.344 4.120 0.001 0.000 0.295 240 V C -1.088 175.247 176.094 0.402 0.000 1.025 240 V CA -1.297 61.200 62.300 0.330 0.000 0.859 240 V CB 0.992 32.933 31.823 0.198 0.000 0.988 240 V HN 0.318 nan 8.190 nan 0.000 0.431 241 Y N 3.493 123.963 120.300 0.283 0.000 2.353 241 Y HA 0.603 5.153 4.550 0.001 0.000 0.340 241 Y C 0.312 176.319 175.900 0.178 0.000 0.972 241 Y CA -0.277 57.993 58.100 0.283 0.000 1.157 241 Y CB 1.734 40.367 38.460 0.289 0.000 1.157 241 Y HN 0.559 nan 8.280 nan 0.000 0.495 242 S N 9.238 124.763 115.700 -0.291 0.000 2.216 242 S HA 0.287 4.758 4.470 0.001 0.000 0.156 242 S C -2.831 171.614 174.600 -0.258 0.000 1.665 242 S CA -1.117 56.955 58.200 -0.213 0.000 1.262 242 S CB 0.533 63.727 63.200 -0.009 0.000 1.207 242 S HN 0.542 nan 8.310 nan 0.000 0.427 243 P HA 0.123 nan 4.420 nan 0.000 0.272 243 P C -0.432 176.826 177.300 -0.071 0.000 1.240 243 P CA -0.262 62.681 63.100 -0.261 0.000 0.791 243 P CB 0.547 32.119 31.700 -0.214 0.000 0.978 244 D N 0.006 120.387 120.400 -0.032 0.000 2.351 244 D HA 0.269 4.909 4.640 0.001 0.000 0.251 244 D C 1.296 177.638 176.300 0.070 0.000 1.137 244 D CA -0.232 53.821 54.000 0.087 0.000 0.879 244 D CB 0.554 41.448 40.800 0.157 0.000 1.181 244 D HN 0.285 nan 8.370 nan 0.000 0.448 245 A N 3.997 126.890 122.820 0.121 0.000 2.121 245 A HA -0.116 4.204 4.320 0.001 0.000 0.218 245 A C 1.423 179.059 177.584 0.087 0.000 1.154 245 A CA 0.815 52.920 52.037 0.114 0.000 0.679 245 A CB -0.092 19.006 19.000 0.165 0.000 0.795 245 A HN 0.615 nan 8.150 nan 0.000 0.458 246 N N -0.143 118.614 118.700 0.096 0.000 2.238 246 N HA 0.123 4.864 4.740 0.001 0.000 0.222 246 N C -0.292 175.219 175.510 0.003 0.000 1.133 246 N CA 0.156 53.250 53.050 0.074 0.000 0.854 246 N CB 0.412 38.968 38.487 0.115 0.000 1.041 246 N HN 0.274 nan 8.380 nan 0.000 0.510 247 R N 0.144 120.609 120.500 -0.058 0.000 2.837 247 R HA 0.361 4.701 4.340 0.001 0.000 0.271 247 R C -0.395 175.764 176.300 -0.236 0.000 0.993 247 R CA -0.619 55.363 56.100 -0.196 0.000 0.931 247 R CB 1.130 31.288 30.300 -0.237 0.000 1.206 247 R HN -0.017 nan 8.270 nan 0.000 0.474 248 D N 0.328 120.459 120.400 -0.448 0.000 2.414 248 D HA 0.233 4.874 4.640 0.001 0.000 0.251 248 D C 0.300 176.292 176.300 -0.514 0.000 1.252 248 D CA 0.065 53.648 54.000 -0.696 0.000 0.999 248 D CB 0.202 40.182 40.800 -1.367 0.000 1.093 248 D HN 0.378 nan 8.370 nan 0.000 0.515 249 F N -1.820 118.153 119.950 0.039 0.000 3.043 249 F HA -0.223 4.304 4.527 0.001 0.000 0.290 249 F C 1.441 177.343 175.800 0.170 0.000 0.844 249 F CA 0.030 58.076 58.000 0.077 0.000 1.184 249 F CB -2.335 36.719 39.000 0.089 0.000 1.246 249 F HN 0.293 nan 8.300 nan 0.000 0.536 250 K N -0.180 120.337 120.400 0.194 0.000 2.147 250 K HA -0.135 4.185 4.320 0.001 0.000 0.205 250 K C 1.983 178.762 176.600 0.297 0.000 1.049 250 K CA 1.904 58.303 56.287 0.187 0.000 0.936 250 K CB -0.217 32.337 32.500 0.089 0.000 0.722 250 K HN 0.683 nan 8.250 nan 0.000 0.446 251 T N -2.244 112.447 114.554 0.228 0.000 3.022 251 T HA 0.047 4.398 4.350 0.001 0.000 0.250 251 T C 1.149 175.956 174.700 0.178 0.000 1.060 251 T CA 0.022 62.230 62.100 0.181 0.000 1.013 251 T CB 0.161 69.041 68.868 0.020 0.000 0.982 251 T HN -0.088 nan 8.240 nan 0.000 0.508 252 D N 1.179 121.677 120.400 0.164 0.000 2.218 252 D HA 0.026 4.667 4.640 0.001 0.000 0.204 252 D C 0.982 177.239 176.300 -0.072 0.000 0.976 252 D CA 0.809 54.801 54.000 -0.014 0.000 0.853 252 D CB -0.352 40.356 40.800 -0.154 0.000 0.939 252 D HN 0.478 nan 8.370 nan 0.000 0.481 253 F N -0.386 119.649 119.950 0.141 0.000 2.811 253 F HA 0.031 4.559 4.527 0.001 0.000 0.301 253 F C 0.618 176.527 175.800 0.182 0.000 1.151 253 F CA -0.435 57.650 58.000 0.143 0.000 1.412 253 F CB -0.432 38.558 39.000 -0.017 0.000 1.113 253 F HN -0.142 nan 8.300 nan 0.000 0.579 254 Y N 4.871 125.152 120.300 -0.032 0.000 2.729 254 Y HA 0.044 4.594 4.550 0.001 0.000 0.331 254 Y C -1.357 174.332 175.900 -0.351 0.000 1.208 254 Y CA -3.117 54.646 58.100 -0.562 0.000 1.521 254 Y CB 0.483 38.657 38.460 -0.478 0.000 1.233 254 Y HN -0.091 nan 8.280 nan 0.000 0.539 255 P HA 0.163 nan 4.420 nan 0.000 0.236 255 P C -0.013 176.882 177.300 -0.675 0.000 1.177 255 P CA 1.345 64.031 63.100 -0.690 0.000 0.773 255 P CB 0.313 31.423 31.700 -0.983 0.000 0.878 256 G N -0.758 107.405 108.800 -1.062 0.000 2.375 256 G HA2 0.129 4.090 3.960 0.001 0.000 0.663 256 G HA3 0.129 4.090 3.960 0.001 0.000 0.663 256 G C 0.636 175.167 174.900 -0.614 0.000 1.391 256 G CA -0.349 44.357 45.100 -0.657 0.000 0.949 256 G HN 0.071 nan 8.290 nan 0.000 0.646 257 A N 0.030 122.729 122.820 -0.202 0.000 2.024 257 A HA 0.178 4.498 4.320 0.001 0.000 0.220 257 A C 2.553 180.059 177.584 -0.131 0.000 1.164 257 A CA 3.068 55.081 52.037 -0.040 0.000 0.643 257 A CB -0.543 18.483 19.000 0.043 0.000 0.806 257 A HN 2.280 nan 8.150 nan 0.000 0.451 258 S N -2.680 112.878 115.700 -0.236 0.000 2.593 258 S HA 0.137 4.608 4.470 0.001 0.000 0.217 258 S C 0.914 175.036 174.600 -0.797 0.000 0.966 258 S CA 0.273 58.216 58.200 -0.428 0.000 0.914 258 S CB -0.498 62.411 63.200 -0.484 0.000 0.776 258 S HN 0.544 nan 8.310 nan 0.000 0.523 259 Y N 0.336 120.347 120.300 -0.481 0.000 2.453 259 Y HA 0.514 5.064 4.550 0.001 0.000 0.247 259 Y C 0.132 175.893 175.900 -0.232 0.000 1.124 259 Y CA -0.441 57.277 58.100 -0.637 0.000 1.243 259 Y CB 1.157 39.239 38.460 -0.631 0.000 1.213 259 Y HN 0.141 nan 8.280 nan 0.000 0.523 260 V N 0.562 120.477 119.914 0.003 0.000 2.623 260 V HA 0.209 4.330 4.120 0.001 0.000 0.304 260 V C -0.327 175.917 176.094 0.251 0.000 1.054 260 V CA -0.827 61.609 62.300 0.227 0.000 0.882 260 V CB 2.148 34.065 31.823 0.157 0.000 1.002 260 V HN 0.100 nan 8.190 nan 0.000 0.424 261 D N 2.975 123.584 120.400 0.348 0.000 2.262 261 D HA 0.283 4.924 4.640 0.001 0.000 0.212 261 D C 0.272 176.720 176.300 0.247 0.000 0.964 261 D CA 1.226 55.394 54.000 0.280 0.000 0.875 261 D CB 1.120 42.108 40.800 0.314 0.000 0.996 261 D HN 0.387 nan 8.370 nan 0.000 0.497 262 I N 1.362 122.098 120.570 0.277 0.000 2.582 262 I HA 0.167 4.338 4.170 0.001 0.000 0.292 262 I C -0.355 175.900 176.117 0.230 0.000 1.066 262 I CA -1.064 60.366 61.300 0.216 0.000 1.053 262 I CB 2.763 40.891 38.000 0.213 0.000 1.241 262 I HN -0.284 nan 8.210 nan 0.000 0.421 263 V N 2.104 122.117 119.914 0.166 0.000 2.850 263 V HA 1.091 5.211 4.120 0.001 0.000 0.315 263 V C 0.040 176.072 176.094 -0.105 0.000 1.064 263 V CA -0.230 62.182 62.300 0.187 0.000 0.979 263 V CB 1.412 33.381 31.823 0.242 0.000 1.039 263 V HN 0.937 nan 8.190 nan 0.000 0.452 264 G N 1.563 110.270 108.800 -0.156 0.000 2.506 264 G HA2 0.577 4.537 3.960 0.001 0.000 0.292 264 G HA3 0.577 4.537 3.960 0.001 0.000 0.292 264 G C -1.952 172.780 174.900 -0.280 0.000 1.425 264 G CA -1.052 43.723 45.100 -0.541 0.000 0.788 264 G HN 0.875 nan 8.290 nan 0.000 0.490 265 L N 0.557 121.594 121.223 -0.310 0.000 2.329 265 L HA 0.429 4.770 4.340 0.001 0.000 0.279 265 L C -1.049 175.868 176.870 0.079 0.000 1.014 265 L CA -0.976 53.855 54.840 -0.015 0.000 0.814 265 L CB 2.114 44.262 42.059 0.148 0.000 1.257 265 L HN 0.321 nan 8.230 nan 0.000 0.424 266 D N 3.129 123.588 120.400 0.099 0.000 2.365 266 D HA 0.434 5.074 4.640 0.001 0.000 0.237 266 D C -0.228 176.163 176.300 0.151 0.000 1.190 266 D CA 0.199 54.274 54.000 0.126 0.000 0.867 266 D CB 1.590 42.505 40.800 0.192 0.000 1.050 266 D HN 0.512 nan 8.370 nan 0.000 0.491 267 A N 3.570 126.420 122.820 0.050 0.000 2.293 267 A HA 0.471 4.791 4.320 0.001 0.000 0.312 267 A C -1.254 176.261 177.584 -0.116 0.000 1.309 267 A CA -0.680 51.441 52.037 0.140 0.000 0.839 267 A CB 0.205 19.370 19.000 0.275 0.000 1.155 267 A HN 0.435 nan 8.150 nan 0.000 0.501 268 Y N 2.504 122.884 120.300 0.133 0.000 2.334 268 Y HA 0.613 5.164 4.550 0.001 0.000 0.336 268 Y C -0.224 175.711 175.900 0.059 0.000 0.960 268 Y CA -0.456 57.607 58.100 -0.061 0.000 1.164 268 Y CB 1.236 39.604 38.460 -0.154 0.000 1.155 268 Y HN 0.710 nan 8.280 nan 0.000 0.478 269 F N -0.594 119.388 119.950 0.053 0.000 2.686 269 F HA 0.524 5.051 4.527 0.001 0.000 0.311 269 F C -0.058 175.749 175.800 0.012 0.000 1.128 269 F CA -1.080 56.931 58.000 0.019 0.000 0.946 269 F CB 1.359 40.341 39.000 -0.030 0.000 1.336 269 F HN 0.110 nan 8.300 nan 0.000 0.457 270 Q N 0.141 120.066 119.800 0.207 0.000 2.402 270 Q HA 0.132 4.472 4.340 0.001 0.000 0.231 270 Q C -0.736 175.381 176.000 0.195 0.000 0.888 270 Q CA 0.691 56.558 55.803 0.107 0.000 0.938 270 Q CB 0.419 29.191 28.738 0.057 0.000 1.086 270 Q HN 0.758 nan 8.270 nan 0.000 0.543 271 D N -0.017 120.551 120.400 0.281 0.000 2.453 271 D HA 0.409 5.050 4.640 0.001 0.000 0.238 271 D C 0.409 176.754 176.300 0.075 0.000 1.088 271 D CA -0.249 53.856 54.000 0.176 0.000 0.854 271 D CB 1.296 42.160 40.800 0.108 0.000 1.076 271 D HN -0.002 nan 8.370 nan 0.000 0.533 272 A N 3.381 126.198 122.820 -0.004 0.000 2.019 272 A HA -0.172 4.149 4.320 0.001 0.000 0.219 272 A C 1.285 178.728 177.584 -0.234 0.000 1.164 272 A CA 1.055 52.854 52.037 -0.397 0.000 0.644 272 A CB -0.645 18.264 19.000 -0.151 0.000 0.805 272 A HN 0.687 nan 8.150 nan 0.000 0.449 273 Y N 0.319 120.559 120.300 -0.100 0.000 2.529 273 Y HA -0.001 4.549 4.550 0.001 0.000 0.290 273 Y C 2.287 178.181 175.900 -0.011 0.000 1.177 273 Y CA 0.970 59.030 58.100 -0.067 0.000 1.305 273 Y CB 0.231 38.632 38.460 -0.098 0.000 1.047 273 Y HN 0.427 nan 8.280 nan 0.000 0.522 274 S N -1.136 114.614 115.700 0.083 0.000 2.568 274 S HA 0.253 4.723 4.470 0.001 0.000 0.232 274 S C 0.137 174.764 174.600 0.045 0.000 0.975 274 S CA -0.431 57.812 58.200 0.072 0.000 0.949 274 S CB -0.876 62.364 63.200 0.067 0.000 0.829 274 S HN 0.169 nan 8.310 nan 0.000 0.479 275 I N 2.971 123.541 120.570 0.000 0.000 2.533 275 I HA 0.133 4.303 4.170 0.001 0.000 0.284 275 I C 0.151 176.308 176.117 0.068 0.000 1.109 275 I CA -0.089 61.189 61.300 -0.038 0.000 1.412 275 I CB 0.185 38.037 38.000 -0.247 0.000 1.396 275 I HN 0.272 nan 8.210 nan 0.000 0.543 276 N N 3.902 122.645 118.700 0.071 0.000 2.509 276 N HA 0.552 5.292 4.740 0.001 0.000 0.287 276 N C 0.788 176.348 175.510 0.084 0.000 1.121 276 N CA 0.269 53.366 53.050 0.078 0.000 0.977 276 N CB 1.545 40.063 38.487 0.052 0.000 1.167 276 N HN 0.895 nan 8.380 nan 0.000 0.476 277 G N 0.197 109.044 108.800 0.079 0.000 2.284 277 G HA2 -0.322 3.639 3.960 0.001 0.000 0.201 277 G HA3 -0.322 3.639 3.960 0.001 0.000 0.201 277 G C 0.539 175.457 174.900 0.030 0.000 0.998 277 G CA 0.015 45.151 45.100 0.061 0.000 0.651 277 G HN 0.641 nan 8.290 nan 0.000 0.489 278 Y N 2.037 122.256 120.300 -0.134 0.000 2.097 278 Y HA -0.067 4.484 4.550 0.001 0.000 0.282 278 Y C 2.352 178.061 175.900 -0.318 0.000 1.152 278 Y CA 2.538 60.390 58.100 -0.414 0.000 1.136 278 Y CB -0.099 38.152 38.460 -0.350 0.000 0.975 278 Y HN 0.292 nan 8.280 nan 0.000 0.498 279 D N -0.220 120.095 120.400 -0.143 0.000 2.144 279 D HA -0.186 4.454 4.640 0.001 0.000 0.200 279 D C 2.002 178.177 176.300 -0.208 0.000 0.978 279 D CA 1.509 55.379 54.000 -0.216 0.000 0.833 279 D CB -0.206 40.584 40.800 -0.017 0.000 0.961 279 D HN 0.599 nan 8.370 nan 0.000 0.470 280 Q N 0.256 119.981 119.800 -0.125 0.000 2.084 280 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 280 Q C 2.487 178.411 176.000 -0.127 0.000 0.978 280 Q CA 0.864 56.610 55.803 -0.095 0.000 0.844 280 Q CB 0.017 28.733 28.738 -0.037 0.000 0.898 280 Q HN 0.310 nan 8.270 nan 0.000 0.426 281 L N 0.022 121.161 121.223 -0.141 0.000 2.131 281 L HA -0.089 4.252 4.340 0.001 0.000 0.206 281 L C 2.623 179.393 176.870 -0.166 0.000 1.087 281 L CA 1.371 56.159 54.840 -0.087 0.000 0.767 281 L CB -0.673 41.451 42.059 0.109 0.000 0.917 281 L HN 0.385 nan 8.230 nan 0.000 0.441 282 T N -2.421 111.913 114.554 -0.367 0.000 2.929 282 T HA -0.099 4.252 4.350 0.001 0.000 0.271 282 T C 1.841 176.403 174.700 -0.231 0.000 1.085 282 T CA 0.851 62.735 62.100 -0.360 0.000 1.125 282 T CB -0.287 68.189 68.868 -0.653 0.000 0.874 282 T HN 0.287 nan 8.240 nan 0.000 0.494 283 A N 1.360 124.052 122.820 -0.213 0.000 2.125 283 A HA 0.253 4.574 4.320 0.001 0.000 0.219 283 A C 2.215 179.711 177.584 -0.147 0.000 1.156 283 A CA 0.721 52.665 52.037 -0.155 0.000 0.671 283 A CB -0.824 18.096 19.000 -0.133 0.000 0.794 283 A HN 0.600 nan 8.150 nan 0.000 0.459 284 L N -1.206 119.906 121.223 -0.184 0.000 2.552 284 L HA -0.026 4.315 4.340 0.001 0.000 0.227 284 L C 0.902 177.701 176.870 -0.118 0.000 1.146 284 L CA 0.453 55.158 54.840 -0.224 0.000 0.858 284 L CB -0.545 41.251 42.059 -0.437 0.000 0.969 284 L HN 0.528 nan 8.230 nan 0.000 0.451 285 N N 0.749 119.396 118.700 -0.088 0.000 2.758 285 N HA -0.170 4.571 4.740 0.001 0.000 0.248 285 N C -0.711 174.795 175.510 -0.007 0.000 1.076 285 N CA 0.742 53.764 53.050 -0.046 0.000 0.696 285 N CB -0.457 38.008 38.487 -0.036 0.000 0.979 285 N HN 0.168 nan 8.380 nan 0.000 0.550 286 K N -0.116 120.288 120.400 0.007 0.000 2.385 286 K HA 0.572 4.892 4.320 0.001 0.000 0.248 286 K C -2.472 174.168 176.600 0.066 0.000 0.955 286 K CA -1.732 54.590 56.287 0.059 0.000 0.816 286 K CB 1.105 33.672 32.500 0.111 0.000 1.250 286 K HN -0.053 nan 8.250 nan 0.000 0.434 287 P HA 0.051 nan 4.420 nan 0.000 0.267 287 P C -0.804 176.570 177.300 0.122 0.000 1.200 287 P CA 0.049 63.207 63.100 0.097 0.000 0.772 287 P CB 0.244 32.004 31.700 0.099 0.000 0.855 288 F N 2.106 122.038 119.950 -0.031 0.000 2.508 288 F HA 0.691 5.218 4.527 0.001 0.000 0.325 288 F C -0.798 174.924 175.800 -0.130 0.000 1.090 288 F CA -0.565 57.382 58.000 -0.089 0.000 0.945 288 F CB 1.348 40.274 39.000 -0.124 0.000 1.156 288 F HN 0.410 nan 8.300 nan 0.000 0.463 289 A N 4.317 126.391 122.820 -1.244 0.000 2.515 289 A HA 0.667 4.987 4.320 0.001 0.000 0.296 289 A C -1.934 174.881 177.584 -1.283 0.000 1.094 289 A CA -0.595 50.791 52.037 -1.086 0.000 0.718 289 A CB 0.703 18.905 19.000 -1.330 0.000 1.307 289 A HN 0.618 nan 8.150 nan 0.000 0.408 290 F N 2.103 121.785 119.950 -0.447 0.000 2.462 290 F HA 0.212 4.739 4.527 0.001 0.000 0.354 290 F C 1.994 177.729 175.800 -0.109 0.000 1.192 290 F CA 0.586 58.507 58.000 -0.132 0.000 1.173 290 F CB 0.696 39.870 39.000 0.289 0.000 1.402 290 F HN 0.684 nan 8.300 nan 0.000 0.595 291 T N -1.397 113.118 114.554 -0.066 0.000 2.995 291 T HA 0.034 4.384 4.350 0.001 0.000 0.269 291 T C 0.452 175.261 174.700 0.182 0.000 1.091 291 T CA 0.691 62.812 62.100 0.035 0.000 1.128 291 T CB -0.032 68.819 68.868 -0.028 0.000 0.891 291 T HN 0.455 nan 8.240 nan 0.000 0.492 292 E N 0.266 120.549 120.200 0.138 0.000 2.343 292 E HA 0.558 4.909 4.350 0.001 0.000 0.278 292 E C -1.526 175.004 176.600 -0.117 0.000 0.910 292 E CA -1.072 55.372 56.400 0.073 0.000 0.757 292 E CB 3.088 32.757 29.700 -0.051 0.000 1.218 292 E HN 0.227 nan 8.360 nan 0.000 0.435 293 V N -1.343 118.427 119.914 -0.240 0.000 2.888 293 V HA 1.030 5.150 4.120 0.001 0.000 0.309 293 V C -0.214 175.364 176.094 -0.861 0.000 1.114 293 V CA -0.337 61.618 62.300 -0.574 0.000 0.940 293 V CB 1.624 33.167 31.823 -0.468 0.000 1.021 293 V HN 0.837 nan 8.190 nan 0.000 0.426 294 G N 2.407 110.526 108.800 -1.135 0.000 2.451 294 G HA2 0.678 4.639 3.960 0.001 0.000 0.292 294 G HA3 0.678 4.639 3.960 0.001 0.000 0.292 294 G C -3.574 170.999 174.900 -0.545 0.000 1.427 294 G CA -0.583 43.984 45.100 -0.888 0.000 0.792 294 G HN 0.740 nan 8.290 nan 0.000 0.498 295 P HA 0.216 nan 4.420 nan 0.000 0.274 295 P C -0.332 176.972 177.300 0.006 0.000 1.237 295 P CA -0.064 62.981 63.100 -0.091 0.000 0.793 295 P CB 1.106 32.794 31.700 -0.019 0.000 0.977 303 D N 5.262 125.358 120.400 -0.507 0.000 2.456 303 D HA 0.161 4.801 4.640 0.001 0.000 0.219 303 D C 0.681 176.774 176.300 -0.344 0.000 1.126 303 D CA 0.075 53.929 54.000 -0.243 0.000 0.890 303 D CB 0.425 41.149 40.800 -0.127 0.000 1.025 303 D HN 0.568 nan 8.370 nan 0.000 0.511 304 Y N 1.543 121.799 120.300 -0.074 0.000 2.256 304 Y HA -0.210 4.340 4.550 0.001 0.000 0.288 304 Y C 2.643 178.581 175.900 0.063 0.000 1.155 304 Y CA 1.212 59.371 58.100 0.098 0.000 1.203 304 Y CB -0.058 38.555 38.460 0.255 0.000 0.980 304 Y HN 0.348 nan 8.280 nan 0.000 0.530 305 S N -0.121 115.686 115.700 0.179 0.000 2.355 305 S HA -0.152 4.318 4.470 0.001 0.000 0.222 305 S C 2.010 176.634 174.600 0.039 0.000 1.031 305 S CA 1.095 59.352 58.200 0.095 0.000 0.993 305 S CB -0.480 62.762 63.200 0.071 0.000 0.859 305 S HN 0.438 nan 8.310 nan 0.000 0.453 306 L N 0.100 121.338 121.223 0.025 0.000 2.083 306 L HA -0.053 4.287 4.340 0.001 0.000 0.209 306 L C 2.308 179.184 176.870 0.010 0.000 1.083 306 L CA 1.375 56.242 54.840 0.044 0.000 0.752 306 L CB -0.567 41.519 42.059 0.045 0.000 0.899 306 L HN 0.366 nan 8.230 nan 0.000 0.433 307 F N 0.625 120.449 119.950 -0.210 0.000 2.102 307 F HA -0.257 4.271 4.527 0.001 0.000 0.298 307 F C 2.277 177.955 175.800 -0.203 0.000 1.105 307 F CA 1.475 59.321 58.000 -0.258 0.000 1.239 307 F CB -0.275 38.548 39.000 -0.295 0.000 0.991 307 F HN -0.068 nan 8.300 nan 0.000 0.474 308 I N 1.012 121.432 120.570 -0.250 0.000 2.394 308 I HA -0.282 3.889 4.170 0.001 0.000 0.251 308 I C 1.927 177.838 176.117 -0.343 0.000 1.136 308 I CA 1.625 62.729 61.300 -0.327 0.000 1.425 308 I CB -0.972 36.952 38.000 -0.127 0.000 1.079 308 I HN 0.235 nan 8.210 nan 0.000 0.425 309 N N 0.425 118.982 118.700 -0.238 0.000 2.084 309 N HA -0.181 4.560 4.740 0.001 0.000 0.190 309 N C 1.938 177.242 175.510 -0.344 0.000 1.030 309 N CA 1.258 54.183 53.050 -0.208 0.000 0.849 309 N CB -0.350 38.129 38.487 -0.014 0.000 1.012 309 N HN 0.442 nan 8.380 nan 0.000 0.423 310 A N 1.311 123.809 122.820 -0.536 0.000 1.933 310 A HA -0.086 4.234 4.320 0.001 0.000 0.218 310 A C 2.155 179.278 177.584 -0.768 0.000 1.175 310 A CA 0.941 52.352 52.037 -1.044 0.000 0.628 310 A CB -0.628 17.699 19.000 -1.123 0.000 0.814 310 A HN 0.190 nan 8.150 nan 0.000 0.444 311 I N -0.350 119.924 120.570 -0.494 0.000 2.163 311 I HA -0.312 3.858 4.170 0.001 0.000 0.243 311 I C 2.483 178.398 176.117 -0.337 0.000 1.085 311 I CA 1.723 62.862 61.300 -0.268 0.000 1.347 311 I CB -0.255 37.605 38.000 -0.233 0.000 1.044 311 I HN 0.299 nan 8.210 nan 0.000 0.408 312 K N 0.011 120.080 120.400 -0.552 0.000 2.097 312 K HA -0.213 4.107 4.320 0.001 0.000 0.206 312 K C 2.139 178.503 176.600 -0.392 0.000 1.049 312 K CA 1.385 57.209 56.287 -0.771 0.000 0.933 312 K CB -0.114 31.788 32.500 -0.998 0.000 0.717 312 K HN 0.460 nan 8.250 nan 0.000 0.442 313 Q N -0.437 119.136 119.800 -0.378 0.000 2.324 313 Q HA 0.021 4.362 4.340 0.001 0.000 0.207 313 Q C 1.614 177.410 176.000 -0.340 0.000 0.928 313 Q CA 0.620 56.263 55.803 -0.267 0.000 0.890 313 Q CB 0.570 29.209 28.738 -0.166 0.000 1.001 313 Q HN 0.042 nan 8.270 nan 0.000 0.517 314 K N -0.540 119.475 120.400 -0.642 0.000 2.350 314 K HA 0.091 4.412 4.320 0.001 0.000 0.196 314 K C 0.031 175.955 176.600 -1.127 0.000 1.084 314 K CA 0.583 56.329 56.287 -0.902 0.000 0.967 314 K CB 0.785 32.466 32.500 -1.364 0.000 0.950 314 K HN 0.131 nan 8.250 nan 0.000 0.512 315 Y N 1.085 120.996 120.300 -0.648 0.000 2.578 315 Y HA 0.270 4.820 4.550 0.001 0.000 0.317 315 Y C -1.910 173.778 175.900 -0.352 0.000 0.940 315 Y CA -2.676 54.762 58.100 -1.104 0.000 1.174 315 Y CB 0.434 38.493 38.460 -0.667 0.000 1.198 315 Y HN -0.037 nan 8.280 nan 0.000 0.597 316 P HA -0.121 nan 4.420 nan 0.000 0.223 316 P C 0.677 178.165 177.300 0.312 0.000 1.151 316 P CA 1.222 64.493 63.100 0.284 0.000 0.787 316 P CB 0.446 32.310 31.700 0.274 0.000 0.788 317 K N -0.522 120.082 120.400 0.340 0.000 2.525 317 K HA 0.058 4.379 4.320 0.001 0.000 0.192 317 K C 0.441 177.253 176.600 0.353 0.000 1.029 317 K CA 0.242 56.698 56.287 0.281 0.000 1.029 317 K CB -0.535 32.093 32.500 0.214 0.000 0.814 317 K HN 0.100 nan 8.250 nan 0.000 0.503 318 T N 2.097 116.932 114.554 0.469 0.000 2.831 318 T HA -0.003 4.347 4.350 0.001 0.000 0.291 318 T C 1.392 176.276 174.700 0.307 0.000 0.981 318 T CA 0.249 62.641 62.100 0.486 0.000 1.174 318 T CB 0.260 69.447 68.868 0.533 0.000 0.929 318 T HN 0.300 nan 8.240 nan 0.000 0.532 319 I N 0.886 121.585 120.570 0.216 0.000 3.854 319 I HA 0.355 4.525 4.170 0.001 0.000 0.312 319 I C 0.111 176.410 176.117 0.304 0.000 1.273 319 I CA -0.235 61.181 61.300 0.195 0.000 1.298 319 I CB 0.216 38.309 38.000 0.155 0.000 1.071 319 I HN 0.633 nan 8.210 nan 0.000 0.428 320 Y N 0.766 121.183 120.300 0.195 0.000 2.677 320 Y HA 0.684 5.234 4.550 0.001 0.000 0.334 320 Y C -1.632 174.469 175.900 0.335 0.000 1.196 320 Y CA -2.545 55.662 58.100 0.179 0.000 1.059 320 Y CB 0.597 39.113 38.460 0.094 0.000 1.315 320 Y HN 0.068 nan 8.280 nan 0.000 0.455 321 F N 1.474 121.765 119.950 0.568 0.000 2.588 321 F HA 0.843 5.371 4.527 0.001 0.000 0.314 321 F C -2.089 174.059 175.800 0.581 0.000 1.069 321 F CA -1.648 56.681 58.000 0.548 0.000 0.931 321 F CB 1.989 41.385 39.000 0.660 0.000 1.260 321 F HN 0.616 nan 8.300 nan 0.000 0.465 322 L N 3.206 124.816 121.223 0.645 0.000 2.401 322 L HA 0.798 5.139 4.340 0.001 0.000 0.263 322 L C -0.437 176.720 176.870 0.478 0.000 1.004 322 L CA -0.476 54.653 54.840 0.481 0.000 0.881 322 L CB 0.810 43.137 42.059 0.446 0.000 1.219 322 L HN 1.020 nan 8.230 nan 0.000 0.441 323 A N 4.809 127.937 122.820 0.513 0.000 2.440 323 A HA 0.160 4.481 4.320 0.001 0.000 0.251 323 A C -0.050 177.736 177.584 0.337 0.000 1.089 323 A CA -0.375 51.857 52.037 0.325 0.000 0.779 323 A CB 0.174 19.410 19.000 0.395 0.000 1.022 323 A HN 0.827 nan 8.150 nan 0.000 0.492 324 W N 2.377 123.683 121.300 0.010 0.000 1.992 324 W HA 0.094 4.755 4.660 0.001 0.000 0.360 324 W C 0.322 176.925 176.519 0.140 0.000 1.369 324 W CA -0.146 57.273 57.345 0.124 0.000 1.403 324 W CB 0.644 30.203 29.460 0.164 0.000 1.215 324 W HN 0.958 nan 8.180 nan 0.000 0.643 335 G N 1.270 110.174 108.800 0.173 0.000 2.168 335 G HA2 -0.379 3.581 3.960 0.001 0.000 0.263 335 G HA3 -0.379 3.581 3.960 0.001 0.000 0.263 335 G C 0.903 175.898 174.900 0.160 0.000 0.977 335 G CA 0.912 46.111 45.100 0.165 0.000 0.659 335 G HN 0.767 nan 8.290 nan 0.000 0.533 336 A N 0.152 123.003 122.820 0.052 0.000 1.908 336 A HA 0.155 4.475 4.320 0.001 0.000 0.218 336 A C 2.640 180.168 177.584 -0.094 0.000 1.181 336 A CA 2.653 54.540 52.037 -0.251 0.000 0.627 336 A CB -0.708 18.022 19.000 -0.451 0.000 0.818 336 A HN 0.976 nan 8.150 nan 0.000 0.445 337 S N -0.346 115.265 115.700 -0.149 0.000 2.368 337 S HA -0.068 4.402 4.470 0.001 0.000 0.225 337 S C 2.335 176.708 174.600 -0.378 0.000 1.030 337 S CA 1.241 59.214 58.200 -0.378 0.000 0.999 337 S CB -0.502 62.538 63.200 -0.266 0.000 0.844 337 S HN 0.818 nan 8.310 nan 0.000 0.459 338 A N 1.317 124.085 122.820 -0.086 0.000 1.883 338 A HA -0.118 4.202 4.320 0.001 0.000 0.217 338 A C 2.173 179.796 177.584 0.066 0.000 1.186 338 A CA 1.739 53.790 52.037 0.022 0.000 0.624 338 A CB -0.812 18.223 19.000 0.058 0.000 0.822 338 A HN 0.471 nan 8.150 nan 0.000 0.444 339 L N -2.078 119.208 121.223 0.106 0.000 1.994 339 L HA -0.145 4.196 4.340 0.001 0.000 0.208 339 L C 2.381 179.335 176.870 0.141 0.000 1.071 339 L CA 2.009 56.936 54.840 0.145 0.000 0.745 339 L CB -0.563 41.641 42.059 0.241 0.000 0.892 339 L HN 0.414 nan 8.230 nan 0.000 0.431 340 Y N -0.263 120.072 120.300 0.057 0.000 2.333 340 Y HA -0.219 4.331 4.550 0.001 0.000 0.290 340 Y C 2.229 178.264 175.900 0.225 0.000 1.144 340 Y CA 2.062 60.236 58.100 0.123 0.000 1.228 340 Y CB -0.396 38.086 38.460 0.036 0.000 0.985 340 Y HN 0.443 nan 8.280 nan 0.000 0.542 341 H N -1.898 117.316 119.070 0.239 0.000 2.553 341 H HA 0.006 4.563 4.556 0.001 0.000 0.265 341 H C 0.491 175.905 175.328 0.143 0.000 0.964 341 H CA -0.370 55.781 56.048 0.171 0.000 1.156 341 H CB 0.269 30.111 29.762 0.134 0.000 1.411 341 H HN 0.125 nan 8.280 nan 0.000 0.558 342 D N 1.409 121.952 120.400 0.238 0.000 2.472 342 D HA -0.084 4.557 4.640 0.001 0.000 0.237 342 D C 1.361 177.796 176.300 0.224 0.000 1.141 342 D CA 0.380 54.489 54.000 0.181 0.000 0.875 342 D CB 1.169 42.043 40.800 0.123 0.000 1.192 342 D HN 0.331 nan 8.370 nan 0.000 0.450 343 S N 3.073 118.910 115.700 0.227 0.000 2.419 343 S HA -0.188 4.283 4.470 0.001 0.000 0.235 343 S C 1.613 176.422 174.600 0.348 0.000 1.019 343 S CA 0.407 58.762 58.200 0.258 0.000 0.982 343 S CB -0.310 63.037 63.200 0.244 0.000 0.789 343 S HN 0.633 nan 8.310 nan 0.000 0.490 344 W N 2.622 123.962 121.300 0.066 0.000 2.584 344 W HA 0.297 4.958 4.660 0.001 0.000 0.264 344 W C 0.677 177.247 176.519 0.085 0.000 1.264 344 W CA -0.028 57.354 57.345 0.063 0.000 1.306 344 W CB -1.161 28.329 29.460 0.050 0.000 1.110 344 W HN 0.132 nan 8.180 nan 0.000 0.606 345 T N 2.432 117.177 114.554 0.318 0.000 2.794 345 T HA 0.312 4.662 4.350 0.001 0.000 0.296 345 T C -0.378 174.432 174.700 0.183 0.000 0.949 345 T CA -0.316 61.927 62.100 0.238 0.000 1.101 345 T CB 1.030 70.010 68.868 0.188 0.000 0.905 345 T HN -0.246 nan 8.240 nan 0.000 0.516 346 L N 5.123 126.443 121.223 0.161 0.000 2.280 346 L HA 0.456 4.796 4.340 0.001 0.000 0.287 346 L C -0.267 176.696 176.870 0.155 0.000 1.023 346 L CA -0.687 54.251 54.840 0.162 0.000 0.819 346 L CB 0.564 42.729 42.059 0.176 0.000 1.212 346 L HN 0.551 nan 8.230 nan 0.000 0.420 347 N N 3.594 122.398 118.700 0.174 0.000 2.563 347 N HA 0.260 5.001 4.740 0.001 0.000 0.288 347 N C -0.908 174.707 175.510 0.175 0.000 1.246 347 N CA -0.771 52.400 53.050 0.201 0.000 0.946 347 N CB 1.057 39.709 38.487 0.275 0.000 1.213 347 N HN 0.465 nan 8.380 nan 0.000 0.578 348 K N 0.075 120.579 120.400 0.172 0.000 2.511 348 K HA 0.042 4.363 4.320 0.001 0.000 0.280 348 K C 0.796 177.425 176.600 0.047 0.000 1.008 348 K CA 1.201 57.539 56.287 0.084 0.000 1.050 348 K CB -0.221 32.276 32.500 -0.004 0.000 0.889 348 K HN 0.755 nan 8.250 nan 0.000 0.484 349 G N 3.397 112.215 108.800 0.029 0.000 2.195 349 G HA2 -0.255 3.705 3.960 0.001 0.000 0.246 349 G HA3 -0.255 3.705 3.960 0.001 0.000 0.246 349 G C 0.459 175.404 174.900 0.074 0.000 0.984 349 G CA 0.401 45.519 45.100 0.029 0.000 0.633 349 G HN 0.764 nan 8.290 nan 0.000 0.525 350 E N -0.460 119.800 120.200 0.100 0.000 2.476 350 E HA 0.366 4.717 4.350 0.001 0.000 0.196 350 E C 2.151 178.828 176.600 0.129 0.000 1.029 350 E CA -0.220 56.251 56.400 0.118 0.000 0.896 350 E CB 0.239 30.022 29.700 0.139 0.000 1.012 350 E HN 0.632 nan 8.360 nan 0.000 0.475 351 I N -0.285 120.319 120.570 0.056 0.000 2.333 351 I HA -0.096 4.074 4.170 0.001 0.000 0.246 351 I C 0.557 176.412 176.117 -0.436 0.000 1.106 351 I CA 0.832 62.005 61.300 -0.211 0.000 1.411 351 I CB 0.143 37.908 38.000 -0.392 0.000 1.082 351 I HN 0.056 nan 8.210 nan 0.000 0.420 352 W N 1.043 122.227 121.300 -0.192 0.000 2.496 352 W HA 0.300 4.961 4.660 0.001 0.000 0.327 352 W C 0.157 176.618 176.519 -0.096 0.000 1.086 352 W CA -0.469 56.761 57.345 -0.192 0.000 1.222 352 W CB 0.420 29.735 29.460 -0.242 0.000 1.304 352 W HN -0.160 nan 8.180 nan 0.000 0.547 353 N N 2.045 120.837 118.700 0.153 0.000 2.816 353 N HA 0.412 5.153 4.740 0.001 0.000 0.236 353 N C 0.487 176.063 175.510 0.111 0.000 1.076 353 N CA 0.806 53.920 53.050 0.106 0.000 0.902 353 N CB 0.180 38.712 38.487 0.074 0.000 1.149 353 N HN 0.694 nan 8.380 nan 0.000 0.506 354 G N 3.579 112.430 108.800 0.085 0.000 2.543 354 G HA2 -0.374 3.587 3.960 0.001 0.000 0.286 354 G HA3 -0.374 3.587 3.960 0.001 0.000 0.286 354 G C 0.269 175.191 174.900 0.037 0.000 1.153 354 G CA 0.595 45.714 45.100 0.032 0.000 0.968 354 G HN 0.650 nan 8.290 nan 0.000 0.544 355 D N 0.933 121.360 120.400 0.045 0.000 2.325 355 D HA 0.424 5.064 4.640 0.001 0.000 0.225 355 D C 1.015 177.453 176.300 0.231 0.000 1.096 355 D CA 1.091 55.109 54.000 0.029 0.000 0.844 355 D CB 0.077 40.873 40.800 -0.006 0.000 0.925 355 D HN 1.186 nan 8.370 nan 0.000 0.513 356 S N -1.075 114.837 115.700 0.353 0.000 2.607 356 S HA 0.518 4.989 4.470 0.001 0.000 0.273 356 S C -0.454 174.199 174.600 0.088 0.000 1.148 356 S CA -1.159 57.238 58.200 0.328 0.000 0.833 356 S CB 1.078 64.358 63.200 0.133 0.000 1.130 356 S HN 0.071 nan 8.310 nan 0.000 0.470 357 L N 2.432 123.412 121.223 -0.405 0.000 2.483 357 L HA 0.266 4.606 4.340 0.001 0.000 0.275 357 L C 1.252 177.996 176.870 -0.210 0.000 1.220 357 L CA -0.334 54.068 54.840 -0.730 0.000 0.833 357 L CB 0.218 41.599 42.059 -1.129 0.000 1.102 357 L HN 0.985 nan 8.230 nan 0.000 0.490 358 T N 0.255 114.776 114.554 -0.055 0.000 2.903 358 T HA 0.156 4.507 4.350 0.001 0.000 0.314 358 T C -2.309 172.553 174.700 0.270 0.000 1.078 358 T CA -1.358 60.842 62.100 0.167 0.000 1.114 358 T CB 0.135 69.146 68.868 0.238 0.000 0.987 358 T HN 0.319 nan 8.240 nan 0.000 0.548 359 P HA 0.097 nan 4.420 nan 0.000 0.264 359 P C 0.098 177.442 177.300 0.074 0.000 1.183 359 P CA -0.267 62.892 63.100 0.098 0.000 0.763 359 P CB 0.210 31.941 31.700 0.050 0.000 0.807 360 I N 3.422 124.009 120.570 0.029 0.000 2.618 360 I HA 0.017 4.187 4.170 0.001 0.000 0.284 360 I C 0.380 176.450 176.117 -0.079 0.000 1.146 360 I CA 0.211 61.455 61.300 -0.093 0.000 1.425 360 I CB 0.211 38.081 38.000 -0.217 0.000 1.383 360 I HN 0.050 nan 8.210 nan 0.000 0.562 361 V N 6.738 126.609 119.914 -0.071 0.000 2.398 361 V HA 0.291 4.411 4.120 0.001 0.000 0.286 361 V C 0.399 176.523 176.094 0.050 0.000 1.026 361 V CA -0.833 61.452 62.300 -0.025 0.000 0.868 361 V CB 1.795 33.591 31.823 -0.045 0.000 0.982 361 V HN 0.629 nan 8.190 nan 0.000 0.443 362 E N 2.365 122.600 120.200 0.058 0.000 2.280 362 E HA 0.349 4.699 4.350 0.001 0.000 0.264 362 E C -0.080 176.555 176.600 0.058 0.000 1.064 362 E CA -0.565 55.907 56.400 0.120 0.000 0.900 362 E CB 1.234 30.987 29.700 0.088 0.000 1.123 362 E HN 0.633 nan 8.360 nan 0.000 0.418 363 E N 0.182 120.410 120.200 0.046 0.000 2.413 363 E HA 0.115 4.466 4.350 0.001 0.000 0.263 363 E C 0.210 176.817 176.600 0.012 0.000 1.015 363 E CA -0.026 56.380 56.400 0.009 0.000 0.916 363 E CB 0.622 30.319 29.700 -0.005 0.000 0.947 363 E HN 0.487 nan 8.360 nan 0.000 0.440 364 G N 0.468 109.271 108.800 0.004 0.000 2.569 364 G HA2 0.270 4.230 3.960 0.001 0.000 0.249 364 G HA3 0.270 4.230 3.960 0.001 0.000 0.249 364 G C -0.242 174.665 174.900 0.012 0.000 1.216 364 G CA -0.099 45.005 45.100 0.008 0.000 0.845 364 G HN 0.695 nan 8.290 nan 0.000 0.568 365 H N -2.051 117.030 119.070 0.017 0.000 2.723 365 H HA 0.687 5.243 4.556 0.001 0.000 0.294 365 H C 0.272 175.617 175.328 0.028 0.000 1.079 365 H CA 0.233 56.294 56.048 0.022 0.000 1.411 365 H CB -0.275 29.501 29.762 0.024 0.000 1.439 365 H HN 1.419 nan 8.280 nan 0.000 0.474 366 H N -0.940 118.148 119.070 0.029 0.000 2.771 366 H HA 0.818 5.375 4.556 0.001 0.000 0.361 366 H C -0.521 174.839 175.328 0.053 0.000 1.108 366 H CA 0.108 56.180 56.048 0.039 0.000 1.201 366 H CB 0.260 30.029 29.762 0.013 0.000 1.681 366 H HN 1.541 nan 8.280 nan 0.000 0.534 367 H N -0.232 118.894 119.070 0.093 0.000 2.797 367 H HA 0.675 5.231 4.556 0.001 0.000 0.372 367 H C -0.271 175.160 175.328 0.173 0.000 1.168 367 H CA -0.334 55.779 56.048 0.108 0.000 1.163 367 H CB 1.219 31.033 29.762 0.086 0.000 1.778 367 H HN 1.208 nan 8.280 nan 0.000 0.551 368 H N 1.024 120.106 119.070 0.021 0.000 2.964 368 H HA 0.145 4.701 4.556 0.001 0.000 0.328 368 H C -0.307 175.031 175.328 0.017 0.000 1.030 368 H CA 0.719 56.750 56.048 -0.028 0.000 1.445 368 H CB -0.389 29.283 29.762 -0.150 0.000 1.449 368 H HN 0.741 nan 8.280 nan 0.000 0.581 369 H N 5.171 123.824 119.070 -0.694 0.000 2.594 369 H HA 0.115 4.672 4.556 0.001 0.000 0.304 369 H C 0.205 175.042 175.328 -0.818 0.000 1.068 369 H CA -0.800 54.930 56.048 -0.530 0.000 1.308 369 H CB 0.466 30.070 29.762 -0.263 0.000 1.409 369 H HN 0.779 nan 8.280 nan 0.000 0.460 370 H N 0.000 118.871 119.070 -0.332 0.000 2.539 370 H HA 0.000 4.556 4.556 0.001 0.000 0.296 370 H CA 0.000 55.963 56.048 -0.141 0.000 1.023 370 H CB 0.000 29.773 29.762 0.018 0.000 1.292 370 H HN 0.000 nan 8.280 nan 0.000 0.496