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 2fiy_1_B DATA FIRST_RESID 18 DATA SEQUENCE PPHLHQPSRD LFARRGERLL QLAEGHPMGD YLRLVAGLCR LQQALLDNPP DATA SEQUENCE ALAPLDPERL RKSREHGMPP LAYDLLVREG AWLPWLDALL AGYPAPANAA DATA SEQUENCE VGAALEQLRE AEEGQRKAWA IALLSGQFDL LPAALVPFLG AALQVAWSHW DATA SEQUENCE LLGLXEGAVV ETXXRTLCPA CGSPPMAGMI RQXXXXTGLR YLSCSLCACE DATA SEQUENCE WHYVRIKCSH cEESKHLAYL SLXXXGQPAE KAVLRAETCP ScQGYLKQFY DATA SEQUENCE LEFDRHADAL ADDLASLALD MRLAEDGYLR RSPNLLLAPG G 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.437 177.300 0.229 0.000 1.155 18 P CA 0.000 63.172 63.100 0.120 0.000 0.800 18 P CB 0.000 31.755 31.700 0.092 0.000 0.726 19 P HA 0.278 nan 4.420 nan 0.000 0.268 19 P C -0.326 177.082 177.300 0.181 0.000 1.204 19 P CA 0.546 63.713 63.100 0.112 0.000 0.768 19 P CB 0.380 32.122 31.700 0.069 0.000 0.842 20 H N 0.596 119.743 119.070 0.128 0.000 3.094 20 H HA 0.321 4.876 4.556 -0.001 0.000 0.346 20 H C -1.392 174.022 175.328 0.143 0.000 1.238 20 H CA -1.031 55.073 56.048 0.094 0.000 1.209 20 H CB 0.123 29.910 29.762 0.042 0.000 1.911 20 H HN -0.003 nan 8.280 nan 0.000 0.540 21 L N 2.370 123.695 121.223 0.169 0.000 2.417 21 L HA 0.180 4.519 4.340 -0.001 0.000 0.268 21 L C 0.693 177.620 176.870 0.094 0.000 1.158 21 L CA 0.184 55.114 54.840 0.150 0.000 0.819 21 L CB -0.212 41.912 42.059 0.110 0.000 1.112 21 L HN 0.609 nan 8.230 nan 0.000 0.458 22 H N 3.353 122.539 119.070 0.194 0.000 2.691 22 H HA 0.257 4.812 4.556 -0.001 0.000 0.281 22 H C -0.349 175.018 175.328 0.064 0.000 1.121 22 H CA -0.473 55.644 56.048 0.116 0.000 1.254 22 H CB 0.826 30.596 29.762 0.013 0.000 1.390 22 H HN 0.597 nan 8.280 nan 0.000 0.491 23 Q N 3.688 123.555 119.800 0.112 0.000 2.392 23 Q HA 0.117 4.456 4.340 -0.001 0.000 0.262 23 Q C -1.769 174.258 176.000 0.045 0.000 1.003 23 Q CA -1.426 54.423 55.803 0.076 0.000 0.888 23 Q CB 0.586 29.355 28.738 0.051 0.000 1.260 23 Q HN 0.469 nan 8.270 nan 0.000 0.435 24 P HA -0.017 nan 4.420 nan 0.000 0.274 24 P C -0.537 176.735 177.300 -0.046 0.000 1.256 24 P CA -0.383 62.692 63.100 -0.042 0.000 0.795 24 P CB 0.820 32.462 31.700 -0.097 0.000 1.038 25 S N -0.110 115.550 115.700 -0.067 0.000 2.568 25 S HA 0.026 4.496 4.470 -0.001 0.000 0.282 25 S C 1.412 175.973 174.600 -0.065 0.000 1.338 25 S CA -0.303 57.865 58.200 -0.053 0.000 1.045 25 S CB -0.074 63.093 63.200 -0.056 0.000 0.873 25 S HN 0.289 nan 8.310 nan 0.000 0.516 26 R N 1.062 121.547 120.500 -0.025 0.000 2.280 26 R HA -0.038 4.302 4.340 -0.001 0.000 0.207 26 R C 0.314 176.614 176.300 0.001 0.000 1.043 26 R CA 1.225 57.324 56.100 -0.002 0.000 1.006 26 R CB -0.204 30.114 30.300 0.030 0.000 0.885 26 R HN 0.758 nan 8.270 nan 0.000 0.467 27 D N 0.286 120.675 120.400 -0.018 0.000 2.525 27 D HA -0.053 4.586 4.640 -0.001 0.000 0.229 27 D C 1.541 177.806 176.300 -0.059 0.000 1.202 27 D CA -0.156 53.841 54.000 -0.006 0.000 0.828 27 D CB 0.097 40.903 40.800 0.009 0.000 1.008 27 D HN 0.005 nan 8.370 nan 0.000 0.493 28 L N -2.106 119.011 121.223 -0.176 0.000 2.127 28 L HA 0.018 4.357 4.340 -0.001 0.000 0.211 28 L C 1.481 178.177 176.870 -0.289 0.000 1.089 28 L CA 1.265 55.929 54.840 -0.292 0.000 0.757 28 L CB -2.217 39.580 42.059 -0.436 0.000 0.899 28 L HN -0.092 nan 8.230 nan 0.000 0.434 29 F N 1.237 121.176 119.950 -0.017 0.000 2.234 29 F HA 0.234 4.760 4.527 -0.001 0.000 0.296 29 F C 2.759 178.543 175.800 -0.027 0.000 1.089 29 F CA 0.944 58.929 58.000 -0.025 0.000 1.343 29 F CB -1.203 37.782 39.000 -0.025 0.000 1.040 29 F HN 0.169 nan 8.300 nan 0.000 0.498 30 A N 0.694 123.598 122.820 0.140 0.000 1.892 30 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 30 A C 2.356 179.953 177.584 0.022 0.000 1.188 30 A CA 1.882 53.958 52.037 0.064 0.000 0.631 30 A CB -0.758 18.269 19.000 0.045 0.000 0.822 30 A HN 0.314 nan 8.150 nan 0.000 0.447 31 R N -0.910 119.590 120.500 0.001 0.000 2.081 31 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 31 R C 2.517 178.800 176.300 -0.027 0.000 1.131 31 R CA 1.550 57.638 56.100 -0.020 0.000 0.960 31 R CB -0.325 29.956 30.300 -0.032 0.000 0.856 31 R HN 0.510 nan 8.270 nan 0.000 0.436 32 R N -0.209 120.280 120.500 -0.017 0.000 2.083 32 R HA -0.113 4.227 4.340 -0.001 0.000 0.237 32 R C 2.464 178.749 176.300 -0.025 0.000 1.137 32 R CA 1.513 57.603 56.100 -0.017 0.000 0.951 32 R CB -0.643 29.678 30.300 0.035 0.000 0.851 32 R HN 0.354 nan 8.270 nan 0.000 0.434 33 G N 1.021 109.820 108.800 -0.002 0.000 2.446 33 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 33 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 33 G C 1.116 175.988 174.900 -0.047 0.000 1.168 33 G CA 0.773 45.858 45.100 -0.025 0.000 0.771 33 G HN 0.352 nan 8.290 nan 0.000 0.551 34 E N -0.119 120.055 120.200 -0.044 0.000 2.058 34 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 34 E C 2.607 179.156 176.600 -0.085 0.000 0.997 34 E CA 1.093 57.454 56.400 -0.065 0.000 0.801 34 E CB -0.114 29.544 29.700 -0.069 0.000 0.746 34 E HN 0.223 nan 8.360 nan 0.000 0.450 35 R N 1.192 121.642 120.500 -0.082 0.000 2.096 35 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 35 R C 2.103 178.345 176.300 -0.097 0.000 1.127 35 R CA 1.160 57.206 56.100 -0.090 0.000 0.968 35 R CB -0.552 29.699 30.300 -0.082 0.000 0.861 35 R HN 0.163 nan 8.270 nan 0.000 0.440 36 L N -0.290 120.874 121.223 -0.098 0.000 2.056 36 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 36 L C 2.282 179.088 176.870 -0.107 0.000 1.078 36 L CA 1.190 55.960 54.840 -0.117 0.000 0.749 36 L CB -0.384 41.602 42.059 -0.123 0.000 0.901 36 L HN 0.209 nan 8.230 nan 0.000 0.433 37 L N -0.777 120.395 121.223 -0.085 0.000 2.046 37 L HA -0.265 4.075 4.340 -0.001 0.000 0.208 37 L C 2.678 179.512 176.870 -0.060 0.000 1.077 37 L CA 1.326 56.125 54.840 -0.068 0.000 0.747 37 L CB -0.544 41.480 42.059 -0.058 0.000 0.896 37 L HN 0.410 nan 8.230 nan 0.000 0.432 38 Q N 0.535 120.292 119.800 -0.070 0.000 2.030 38 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 38 Q C 2.378 178.352 176.000 -0.043 0.000 0.986 38 Q CA 1.695 57.461 55.803 -0.061 0.000 0.843 38 Q CB -0.090 28.598 28.738 -0.083 0.000 0.904 38 Q HN 0.496 nan 8.270 nan 0.000 0.420 39 L N 0.080 121.264 121.223 -0.064 0.000 2.141 39 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 39 L C 2.450 179.282 176.870 -0.063 0.000 1.094 39 L CA 0.747 55.548 54.840 -0.064 0.000 0.763 39 L CB -0.499 41.484 42.059 -0.126 0.000 0.908 39 L HN 0.298 nan 8.230 nan 0.000 0.437 40 A N -0.489 122.284 122.820 -0.079 0.000 2.121 40 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 40 A C 0.936 178.553 177.584 0.056 0.000 1.154 40 A CA 0.429 52.447 52.037 -0.032 0.000 0.679 40 A CB -0.420 18.552 19.000 -0.048 0.000 0.795 40 A HN 0.364 nan 8.150 nan 0.000 0.458 41 E N -0.539 119.683 120.200 0.037 0.000 2.292 41 E HA 0.349 4.698 4.350 -0.001 0.000 0.265 41 E C 1.079 177.721 176.600 0.069 0.000 1.093 41 E CA 0.533 56.959 56.400 0.042 0.000 0.922 41 E CB -0.024 29.688 29.700 0.020 0.000 1.001 41 E HN 0.571 nan 8.360 nan 0.000 0.444 42 G N 3.167 112.005 108.800 0.065 0.000 2.162 42 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 42 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 42 G C -0.064 174.875 174.900 0.066 0.000 0.976 42 G CA 0.436 45.568 45.100 0.053 0.000 0.655 42 G HN 0.711 nan 8.290 nan 0.000 0.533 43 H N 0.761 119.839 119.070 0.013 0.000 2.548 43 H HA 0.478 5.033 4.556 -0.001 0.000 0.331 43 H C -0.515 174.826 175.328 0.022 0.000 1.093 43 H CA -0.922 55.137 56.048 0.019 0.000 1.367 43 H CB 1.256 31.033 29.762 0.025 0.000 1.455 43 H HN 0.023 nan 8.280 nan 0.000 0.519 44 P HA -0.187 nan 4.420 nan 0.000 0.216 44 P C 0.318 177.664 177.300 0.077 0.000 1.153 44 P CA 1.691 64.749 63.100 -0.071 0.000 0.858 44 P CB 0.218 31.821 31.700 -0.161 0.000 0.789 45 M N -1.750 118.010 119.600 0.267 0.000 2.738 45 M HA 0.277 4.757 4.480 -0.001 0.000 0.295 45 M C 1.599 178.076 176.300 0.294 0.000 1.266 45 M CA -0.108 55.364 55.300 0.286 0.000 0.985 45 M CB 0.100 32.870 32.600 0.284 0.000 1.365 45 M HN -0.117 nan 8.290 nan 0.000 0.492 46 G N 1.003 109.949 108.800 0.244 0.000 2.440 46 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 46 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 46 G C 1.031 175.981 174.900 0.084 0.000 1.154 46 G CA 1.101 46.286 45.100 0.141 0.000 0.767 46 G HN 0.349 nan 8.290 nan 0.000 0.552 47 D N -0.742 119.718 120.400 0.100 0.000 2.117 47 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 47 D C 1.929 178.283 176.300 0.089 0.000 0.987 47 D CA 0.846 54.893 54.000 0.079 0.000 0.829 47 D CB -0.381 40.468 40.800 0.082 0.000 0.961 47 D HN 0.411 nan 8.370 nan 0.000 0.460 48 Y N 1.393 121.702 120.300 0.015 0.000 2.145 48 Y HA -0.129 4.421 4.550 -0.001 0.000 0.286 48 Y C 2.092 177.981 175.900 -0.018 0.000 1.145 48 Y CA 1.293 59.393 58.100 0.001 0.000 1.148 48 Y CB -0.473 37.987 38.460 0.001 0.000 0.981 48 Y HN -0.088 nan 8.280 nan 0.000 0.507 49 L N -0.067 121.063 121.223 -0.155 0.000 2.079 49 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 49 L C 2.628 179.359 176.870 -0.232 0.000 1.081 49 L CA 1.629 56.309 54.840 -0.267 0.000 0.752 49 L CB -0.547 41.412 42.059 -0.166 0.000 0.896 49 L HN 0.179 nan 8.230 nan 0.000 0.433 50 R N -0.586 119.833 120.500 -0.135 0.000 2.115 50 R HA -0.129 4.210 4.340 -0.001 0.000 0.230 50 R C 2.208 178.445 176.300 -0.106 0.000 1.111 50 R CA 0.852 56.895 56.100 -0.096 0.000 0.976 50 R CB -0.291 29.982 30.300 -0.045 0.000 0.870 50 R HN 0.171 nan 8.270 nan 0.000 0.445 51 L N 0.370 121.517 121.223 -0.126 0.000 2.017 51 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 51 L C 2.148 178.933 176.870 -0.141 0.000 1.073 51 L CA 1.512 56.296 54.840 -0.093 0.000 0.745 51 L CB -0.313 41.711 42.059 -0.058 0.000 0.894 51 L HN -0.071 nan 8.230 nan 0.000 0.432 52 V N -0.632 119.096 119.914 -0.310 0.000 2.427 52 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 52 V C 2.677 178.677 176.094 -0.155 0.000 1.051 52 V CA 1.349 63.481 62.300 -0.281 0.000 1.048 52 V CB -1.200 30.357 31.823 -0.445 0.000 0.666 52 V HN 0.533 nan 8.190 nan 0.000 0.456 53 A N 0.811 123.543 122.820 -0.146 0.000 1.908 53 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 53 A C 2.441 179.989 177.584 -0.060 0.000 1.181 53 A CA 2.027 54.010 52.037 -0.090 0.000 0.627 53 A CB -1.241 17.707 19.000 -0.087 0.000 0.818 53 A HN 0.523 nan 8.150 nan 0.000 0.445 54 G N -0.300 108.464 108.800 -0.060 0.000 2.440 54 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 54 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 54 G C 1.465 176.339 174.900 -0.043 0.000 1.154 54 G CA 1.229 46.298 45.100 -0.053 0.000 0.767 54 G HN 0.493 nan 8.290 nan 0.000 0.552 55 L N 0.727 121.949 121.223 -0.002 0.000 2.083 55 L HA -0.014 4.325 4.340 -0.001 0.000 0.209 55 L C 2.748 179.605 176.870 -0.021 0.000 1.083 55 L CA 1.416 56.285 54.840 0.047 0.000 0.752 55 L CB -0.830 41.267 42.059 0.064 0.000 0.899 55 L HN 0.272 nan 8.230 nan 0.000 0.433 56 C N -0.426 118.857 119.300 -0.029 0.000 2.425 56 C HA -0.108 4.351 4.460 -0.001 0.000 0.277 56 C C 2.760 177.756 174.990 0.009 0.000 1.280 56 C CA 0.647 59.665 59.018 -0.002 0.000 1.744 56 C CB -1.052 26.717 27.740 0.048 0.000 1.989 56 C HN 0.501 nan 8.230 nan 0.000 0.491 57 R N 0.278 120.774 120.500 -0.007 0.000 2.081 57 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 57 R C 2.095 178.382 176.300 -0.021 0.000 1.131 57 R CA 1.185 57.281 56.100 -0.006 0.000 0.960 57 R CB -0.597 29.689 30.300 -0.025 0.000 0.856 57 R HN 0.428 nan 8.270 nan 0.000 0.436 58 L N 1.482 122.676 121.223 -0.048 0.000 2.056 58 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 58 L C 2.095 178.927 176.870 -0.063 0.000 1.078 58 L CA 1.706 56.518 54.840 -0.047 0.000 0.749 58 L CB -0.372 41.660 42.059 -0.045 0.000 0.901 58 L HN 0.118 nan 8.230 nan 0.000 0.433 59 Q N -1.010 118.693 119.800 -0.161 0.000 2.096 59 Q HA -0.302 4.037 4.340 -0.001 0.000 0.204 59 Q C 2.272 178.125 176.000 -0.245 0.000 0.982 59 Q CA 1.923 57.478 55.803 -0.414 0.000 0.850 59 Q CB -0.209 27.932 28.738 -0.996 0.000 0.901 59 Q HN 0.533 nan 8.270 nan 0.000 0.422 60 Q N 0.442 120.233 119.800 -0.015 0.000 2.084 60 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 60 Q C 1.863 177.922 176.000 0.097 0.000 0.978 60 Q CA 1.830 57.723 55.803 0.149 0.000 0.844 60 Q CB -0.380 28.450 28.738 0.153 0.000 0.898 60 Q HN 0.380 nan 8.270 nan 0.000 0.426 61 A N -0.072 122.780 122.820 0.052 0.000 1.933 61 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 61 A C 2.098 179.732 177.584 0.084 0.000 1.175 61 A CA 1.325 53.394 52.037 0.054 0.000 0.628 61 A CB -0.727 18.288 19.000 0.025 0.000 0.814 61 A HN 0.441 nan 8.150 nan 0.000 0.444 62 L N -1.268 120.013 121.223 0.097 0.000 1.976 62 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 62 L C 2.535 179.605 176.870 0.333 0.000 1.071 62 L CA 1.416 56.388 54.840 0.220 0.000 0.746 62 L CB -0.594 41.608 42.059 0.238 0.000 0.890 62 L HN 0.443 nan 8.230 nan 0.000 0.432 63 L N -0.149 121.195 121.223 0.202 0.000 2.079 63 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 63 L C 1.932 178.945 176.870 0.237 0.000 1.081 63 L CA 1.856 56.830 54.840 0.223 0.000 0.752 63 L CB -0.635 41.559 42.059 0.224 0.000 0.896 63 L HN 0.246 nan 8.230 nan 0.000 0.433 64 D N -0.897 119.607 120.400 0.174 0.000 2.312 64 D HA -0.069 4.570 4.640 -0.001 0.000 0.211 64 D C 0.438 176.802 176.300 0.107 0.000 0.964 64 D CA 0.692 54.771 54.000 0.131 0.000 0.877 64 D CB -0.105 40.753 40.800 0.096 0.000 0.924 64 D HN 0.324 nan 8.370 nan 0.000 0.515 65 N N 0.337 119.100 118.700 0.104 0.000 2.726 65 N HA 0.193 4.933 4.740 -0.001 0.000 0.253 65 N C -2.896 172.603 175.510 -0.019 0.000 1.530 65 N CA -1.431 51.644 53.050 0.041 0.000 0.772 65 N CB 0.994 39.495 38.487 0.024 0.000 1.220 65 N HN -0.236 nan 8.380 nan 0.000 0.508 66 P HA 0.277 nan 4.420 nan 0.000 0.271 66 P C -2.347 174.676 177.300 -0.461 0.000 1.218 66 P CA -0.756 62.120 63.100 -0.374 0.000 0.780 66 P CB 0.235 31.727 31.700 -0.348 0.000 0.901 67 P HA 0.150 nan 4.420 nan 0.000 0.275 67 P C -0.746 176.321 177.300 -0.388 0.000 1.266 67 P CA -0.406 62.401 63.100 -0.489 0.000 0.793 67 P CB 0.366 31.724 31.700 -0.570 0.000 1.074 68 A N 0.881 123.556 122.820 -0.243 0.000 2.511 68 A HA 0.399 4.718 4.320 -0.001 0.000 0.242 68 A C 0.067 177.541 177.584 -0.183 0.000 1.069 68 A CA 0.187 52.126 52.037 -0.163 0.000 0.763 68 A CB -0.823 18.115 19.000 -0.104 0.000 1.001 68 A HN 0.479 nan 8.150 nan 0.000 0.498 69 L N 1.117 122.280 121.223 -0.099 0.000 2.350 69 L HA 0.666 5.005 4.340 -0.001 0.000 0.260 69 L C 0.549 177.454 176.870 0.058 0.000 1.015 69 L CA -0.969 53.854 54.840 -0.029 0.000 0.821 69 L CB 2.055 44.133 42.059 0.032 0.000 1.370 69 L HN 0.795 nan 8.230 nan 0.000 0.416 70 A N 2.030 124.907 122.820 0.096 0.000 2.477 70 A HA 0.553 4.872 4.320 -0.001 0.000 0.246 70 A C -2.214 175.454 177.584 0.141 0.000 1.078 70 A CA -0.796 51.296 52.037 0.091 0.000 0.770 70 A CB -0.685 18.360 19.000 0.076 0.000 1.011 70 A HN 0.431 nan 8.150 nan 0.000 0.494 71 P HA 0.312 nan 4.420 nan 0.000 0.274 71 P C -0.570 176.742 177.300 0.021 0.000 1.237 71 P CA -0.358 62.794 63.100 0.087 0.000 0.793 71 P CB 0.422 32.151 31.700 0.048 0.000 0.977 72 L N 1.145 122.350 121.223 -0.031 0.000 2.426 72 L HA 0.108 4.448 4.340 -0.001 0.000 0.271 72 L C 0.989 177.801 176.870 -0.097 0.000 1.169 72 L CA -0.219 54.529 54.840 -0.154 0.000 0.836 72 L CB -0.170 41.750 42.059 -0.232 0.000 1.112 72 L HN 0.379 nan 8.230 nan 0.000 0.465 73 D N 4.547 124.881 120.400 -0.110 0.000 2.346 73 D HA 0.079 4.719 4.640 -0.001 0.000 0.260 73 D C -1.652 174.602 176.300 -0.076 0.000 1.252 73 D CA -1.722 52.232 54.000 -0.078 0.000 0.895 73 D CB 1.217 41.971 40.800 -0.077 0.000 1.097 73 D HN 0.181 nan 8.370 nan 0.000 0.489 74 P HA -0.079 nan 4.420 nan 0.000 0.226 74 P C 0.867 178.133 177.300 -0.056 0.000 1.153 74 P CA 0.592 63.661 63.100 -0.051 0.000 0.777 74 P CB 0.438 32.117 31.700 -0.035 0.000 0.794 75 E N 0.136 120.302 120.200 -0.057 0.000 2.060 75 E HA -0.072 4.278 4.350 -0.001 0.000 0.189 75 E C 2.226 178.777 176.600 -0.082 0.000 0.974 75 E CA 0.852 57.215 56.400 -0.062 0.000 0.808 75 E CB -0.487 29.182 29.700 -0.051 0.000 0.768 75 E HN -0.113 nan 8.360 nan 0.000 0.453 76 R N -0.209 120.241 120.500 -0.084 0.000 2.075 76 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 76 R C 2.067 178.302 176.300 -0.107 0.000 1.126 76 R CA 1.013 57.055 56.100 -0.097 0.000 0.963 76 R CB -0.335 29.910 30.300 -0.090 0.000 0.858 76 R HN 0.240 nan 8.270 nan 0.000 0.435 77 L N 0.976 122.139 121.223 -0.100 0.000 2.043 77 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 77 L C 2.523 179.342 176.870 -0.085 0.000 1.075 77 L CA 1.757 56.543 54.840 -0.091 0.000 0.752 77 L CB -0.701 41.309 42.059 -0.081 0.000 0.891 77 L HN 0.143 nan 8.230 nan 0.000 0.432 78 R N -0.659 119.789 120.500 -0.087 0.000 2.073 78 R HA -0.133 4.206 4.340 -0.001 0.000 0.229 78 R C 2.280 178.500 176.300 -0.134 0.000 1.120 78 R CA 1.210 57.258 56.100 -0.086 0.000 0.967 78 R CB 0.008 30.265 30.300 -0.071 0.000 0.862 78 R HN 0.284 nan 8.270 nan 0.000 0.436 79 K N 0.105 120.390 120.400 -0.192 0.000 2.057 79 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 79 K C 2.175 178.528 176.600 -0.413 0.000 1.049 79 K CA 1.765 57.823 56.287 -0.381 0.000 0.931 79 K CB -0.129 32.145 32.500 -0.377 0.000 0.714 79 K HN 0.236 nan 8.250 nan 0.000 0.440 80 S N 1.231 116.806 115.700 -0.209 0.000 2.382 80 S HA -0.209 4.261 4.470 -0.001 0.000 0.228 80 S C 2.115 176.683 174.600 -0.052 0.000 1.027 80 S CA 1.107 59.247 58.200 -0.101 0.000 0.991 80 S CB -0.228 62.931 63.200 -0.068 0.000 0.823 80 S HN 0.264 nan 8.310 nan 0.000 0.469 81 R N 0.984 121.447 120.500 -0.063 0.000 2.075 81 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 81 R C 2.478 178.774 176.300 -0.006 0.000 1.126 81 R CA 1.675 57.759 56.100 -0.027 0.000 0.963 81 R CB -0.394 29.888 30.300 -0.030 0.000 0.858 81 R HN 0.669 nan 8.270 nan 0.000 0.435 82 E N -0.686 119.492 120.200 -0.036 0.000 2.077 82 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 82 E C 1.188 177.887 176.600 0.165 0.000 0.989 82 E CA 1.280 57.697 56.400 0.027 0.000 0.800 82 E CB 0.057 29.736 29.700 -0.034 0.000 0.746 82 E HN 0.595 nan 8.360 nan 0.000 0.452 83 H N -1.794 117.270 119.070 -0.009 0.000 2.539 83 H HA 0.182 4.737 4.556 -0.001 0.000 0.269 83 H C 0.798 176.120 175.328 -0.010 0.000 0.980 83 H CA -0.131 55.911 56.048 -0.010 0.000 1.152 83 H CB 0.776 30.530 29.762 -0.013 0.000 1.407 83 H HN 0.337 nan 8.280 nan 0.000 0.564 84 G N 1.676 110.539 108.800 0.105 0.000 2.221 84 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.265 84 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.265 84 G C 0.102 175.025 174.900 0.039 0.000 1.041 84 G CA 0.252 45.384 45.100 0.053 0.000 0.807 84 G HN 0.251 nan 8.290 nan 0.000 0.502 85 M N -0.051 119.575 119.600 0.044 0.000 2.478 85 M HA 0.406 4.885 4.480 -0.001 0.000 0.327 85 M C -2.343 173.957 176.300 0.001 0.000 1.187 85 M CA -2.188 53.125 55.300 0.022 0.000 1.022 85 M CB 1.385 34.006 32.600 0.034 0.000 1.629 85 M HN -0.145 nan 8.290 nan 0.000 0.461 86 P HA 0.097 nan 4.420 nan 0.000 0.271 86 P C -2.059 175.244 177.300 0.004 0.000 1.226 86 P CA -0.944 62.156 63.100 -0.001 0.000 0.765 86 P CB -0.128 31.579 31.700 0.011 0.000 0.835 87 P HA -0.104 nan 4.420 nan 0.000 0.218 87 P C 0.553 177.826 177.300 -0.044 0.000 1.148 87 P CA 1.515 64.596 63.100 -0.032 0.000 0.822 87 P CB 0.169 31.851 31.700 -0.029 0.000 0.784 88 L N -1.252 119.993 121.223 0.036 0.000 2.984 88 L HA 0.391 4.731 4.340 -0.001 0.000 0.246 88 L C 0.618 177.662 176.870 0.289 0.000 1.268 88 L CA -0.930 53.970 54.840 0.100 0.000 1.054 88 L CB -0.425 41.771 42.059 0.229 0.000 1.393 88 L HN -0.200 nan 8.230 nan 0.000 0.532 89 A N 0.494 123.394 122.820 0.134 0.000 2.567 89 A HA -0.166 4.154 4.320 -0.001 0.000 0.263 89 A C 1.104 178.772 177.584 0.140 0.000 1.030 89 A CA 0.416 52.503 52.037 0.083 0.000 0.833 89 A CB -0.480 18.505 19.000 -0.025 0.000 0.924 89 A HN 0.608 nan 8.150 nan 0.000 0.518 90 Y N 1.010 121.424 120.300 0.189 0.000 2.224 90 Y HA -0.171 4.378 4.550 -0.001 0.000 0.289 90 Y C 1.633 177.641 175.900 0.180 0.000 1.146 90 Y CA 1.448 59.667 58.100 0.197 0.000 1.182 90 Y CB -0.312 38.032 38.460 -0.195 0.000 0.983 90 Y HN 0.651 nan 8.280 nan 0.000 0.524 91 D N 0.502 120.525 120.400 -0.629 0.000 2.123 91 D HA -0.157 4.482 4.640 -0.001 0.000 0.200 91 D C 2.050 178.333 176.300 -0.029 0.000 0.976 91 D CA 1.275 55.091 54.000 -0.307 0.000 0.831 91 D CB 0.044 40.572 40.800 -0.455 0.000 0.974 91 D HN 0.418 nan 8.370 nan 0.000 0.469 92 L N 0.774 121.974 121.223 -0.039 0.000 1.976 92 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 92 L C 2.342 179.287 176.870 0.125 0.000 1.071 92 L CA 1.450 56.308 54.840 0.030 0.000 0.746 92 L CB -0.825 41.229 42.059 -0.008 0.000 0.890 92 L HN 0.014 nan 8.230 nan 0.000 0.432 93 L N -1.282 120.055 121.223 0.191 0.000 2.083 93 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 93 L C 2.577 179.769 176.870 0.536 0.000 1.083 93 L CA 1.460 56.454 54.840 0.256 0.000 0.752 93 L CB -0.996 41.156 42.059 0.155 0.000 0.899 93 L HN 0.213 nan 8.230 nan 0.000 0.433 94 V N -0.427 119.867 119.914 0.634 0.000 2.407 94 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 94 V C 2.675 179.148 176.094 0.631 0.000 1.055 94 V CA 1.672 64.366 62.300 0.657 0.000 1.049 94 V CB -0.239 31.776 31.823 0.320 0.000 0.662 94 V HN 0.446 nan 8.190 nan 0.000 0.455 95 R N -0.443 120.280 120.500 0.372 0.000 2.148 95 R HA -0.086 4.254 4.340 -0.001 0.000 0.223 95 R C 2.124 178.563 176.300 0.232 0.000 1.088 95 R CA 1.484 57.744 56.100 0.267 0.000 0.985 95 R CB -0.165 30.227 30.300 0.154 0.000 0.880 95 R HN 0.621 nan 8.270 nan 0.000 0.451 96 E N -0.608 119.734 120.200 0.237 0.000 2.285 96 E HA -0.020 4.329 4.350 -0.001 0.000 0.194 96 E C 1.001 177.678 176.600 0.130 0.000 0.997 96 E CA 0.573 57.063 56.400 0.150 0.000 0.845 96 E CB 0.237 29.999 29.700 0.104 0.000 0.782 96 E HN 0.524 nan 8.360 nan 0.000 0.491 97 G N 0.746 109.674 108.800 0.212 0.000 2.159 97 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.256 97 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.256 97 G C 1.018 175.766 174.900 -0.252 0.000 0.977 97 G CA 0.407 45.406 45.100 -0.168 0.000 0.652 97 G HN 0.423 nan 8.290 nan 0.000 0.531 98 A N 0.580 123.459 122.820 0.097 0.000 2.178 98 A HA 0.160 4.479 4.320 -0.001 0.000 0.218 98 A C 1.951 179.721 177.584 0.310 0.000 1.157 98 A CA 1.767 53.927 52.037 0.204 0.000 0.689 98 A CB -0.789 18.410 19.000 0.332 0.000 0.787 98 A HN 1.340 nan 8.150 nan 0.000 0.465 99 W N -0.899 120.613 121.300 0.352 0.000 2.800 99 W HA 0.093 4.753 4.660 -0.001 0.000 0.249 99 W C 0.962 177.644 176.519 0.272 0.000 1.294 99 W CA 0.189 57.706 57.345 0.286 0.000 1.402 99 W CB -1.018 28.628 29.460 0.310 0.000 1.126 99 W HN 0.227 nan 8.180 nan 0.000 0.652 100 L N 1.331 122.285 121.223 -0.449 0.000 2.083 100 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 100 L C -0.208 176.594 176.870 -0.114 0.000 1.083 100 L CA 1.452 55.999 54.840 -0.488 0.000 0.752 100 L CB -2.107 39.584 42.059 -0.613 0.000 0.899 100 L HN -0.174 nan 8.230 nan 0.000 0.433 101 P HA -0.197 nan 4.420 nan 0.000 0.219 101 P C 0.942 178.173 177.300 -0.115 0.000 1.146 101 P CA 1.439 64.440 63.100 -0.165 0.000 0.808 101 P CB -0.082 31.449 31.700 -0.282 0.000 0.779 102 W N -1.090 120.213 121.300 0.005 0.000 2.388 102 W HA -0.070 4.590 4.660 -0.001 0.000 0.294 102 W C 2.129 178.701 176.519 0.088 0.000 1.212 102 W CA -0.047 57.316 57.345 0.030 0.000 1.271 102 W CB -1.028 28.458 29.460 0.045 0.000 1.126 102 W HN -0.073 nan 8.180 nan 0.000 0.535 103 L N 0.801 122.259 121.223 0.391 0.000 2.017 103 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 103 L C 1.773 178.750 176.870 0.178 0.000 1.073 103 L CA 2.076 57.103 54.840 0.311 0.000 0.745 103 L CB -1.167 41.114 42.059 0.370 0.000 0.894 103 L HN -0.124 nan 8.230 nan 0.000 0.432 104 D N 0.003 120.463 120.400 0.100 0.000 2.123 104 D HA -0.203 4.437 4.640 -0.001 0.000 0.196 104 D C 2.125 178.454 176.300 0.048 0.000 0.992 104 D CA 1.711 55.737 54.000 0.044 0.000 0.833 104 D CB -0.188 40.605 40.800 -0.012 0.000 0.954 104 D HN 0.521 nan 8.370 nan 0.000 0.455 105 A N 0.669 123.519 122.820 0.051 0.000 1.929 105 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 105 A C 2.282 179.926 177.584 0.101 0.000 1.176 105 A CA 0.658 52.722 52.037 0.045 0.000 0.628 105 A CB -0.701 18.302 19.000 0.005 0.000 0.816 105 A HN 0.241 nan 8.150 nan 0.000 0.444 106 L N -0.313 121.005 121.223 0.158 0.000 2.017 106 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 106 L C 2.416 179.391 176.870 0.176 0.000 1.073 106 L CA 1.569 56.518 54.840 0.182 0.000 0.745 106 L CB -0.249 41.938 42.059 0.213 0.000 0.894 106 L HN 0.421 nan 8.230 nan 0.000 0.432 107 L N -0.522 120.775 121.223 0.123 0.000 2.046 107 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 107 L C 2.791 179.706 176.870 0.075 0.000 1.077 107 L CA 1.150 56.029 54.840 0.065 0.000 0.747 107 L CB -0.923 41.151 42.059 0.026 0.000 0.896 107 L HN 0.356 nan 8.230 nan 0.000 0.432 108 A N 0.253 123.110 122.820 0.060 0.000 2.019 108 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 108 A C 2.263 179.876 177.584 0.049 0.000 1.164 108 A CA 1.679 53.741 52.037 0.041 0.000 0.644 108 A CB -1.018 17.994 19.000 0.020 0.000 0.805 108 A HN 0.469 nan 8.150 nan 0.000 0.449 109 G N -3.494 105.348 108.800 0.070 0.000 2.813 109 G HA2 0.074 4.033 3.960 -0.001 0.000 0.209 109 G HA3 0.074 4.033 3.960 -0.001 0.000 0.209 109 G C 0.647 175.566 174.900 0.030 0.000 1.150 109 G CA 0.419 45.545 45.100 0.043 0.000 0.785 109 G HN 0.547 nan 8.290 nan 0.000 0.535 110 Y N 0.861 121.152 120.300 -0.015 0.000 2.736 110 Y HA 0.290 4.840 4.550 -0.001 0.000 0.293 110 Y C -1.524 174.345 175.900 -0.051 0.000 1.062 110 Y CA -1.643 56.438 58.100 -0.032 0.000 1.247 110 Y CB 1.558 39.979 38.460 -0.064 0.000 1.200 110 Y HN 0.084 nan 8.280 nan 0.000 0.552 111 P HA 0.148 nan 4.420 nan 0.000 0.255 111 P C -0.560 176.777 177.300 0.063 0.000 1.427 111 P CA 0.522 63.664 63.100 0.070 0.000 0.863 111 P CB 0.205 31.925 31.700 0.033 0.000 1.444 112 A N 1.197 124.074 122.820 0.096 0.000 2.385 112 A HA 0.678 4.997 4.320 -0.001 0.000 0.290 112 A C -2.820 174.859 177.584 0.158 0.000 1.094 112 A CA -1.311 50.775 52.037 0.081 0.000 0.729 112 A CB 1.384 20.404 19.000 0.034 0.000 1.194 112 A HN -0.068 nan 8.150 nan 0.000 0.442 113 P HA 0.660 nan 4.420 nan 0.000 0.287 113 P C 0.643 178.017 177.300 0.124 0.000 1.279 113 P CA -0.146 63.047 63.100 0.154 0.000 0.867 113 P CB 1.946 33.674 31.700 0.047 0.000 1.127 114 A N 2.909 125.819 122.820 0.149 0.000 1.861 114 A HA -0.020 4.299 4.320 -0.001 0.000 0.214 114 A C 0.940 178.570 177.584 0.077 0.000 1.322 114 A CA 1.353 53.455 52.037 0.109 0.000 0.601 114 A CB -1.691 17.384 19.000 0.124 0.000 0.966 114 A HN 0.825 nan 8.150 nan 0.000 0.471 115 N N -1.137 117.610 118.700 0.077 0.000 2.364 115 N HA 0.451 5.190 4.740 -0.001 0.000 0.264 115 N C 0.510 176.047 175.510 0.046 0.000 1.263 115 N CA 0.304 53.388 53.050 0.056 0.000 0.959 115 N CB 0.514 39.034 38.487 0.055 0.000 1.204 115 N HN 0.341 nan 8.380 nan 0.000 0.550 116 A N -1.076 121.764 122.820 0.034 0.000 2.067 116 A HA 0.126 4.445 4.320 -0.001 0.000 0.219 116 A C 2.028 179.626 177.584 0.022 0.000 1.158 116 A CA 1.388 53.439 52.037 0.024 0.000 0.661 116 A CB -1.318 17.694 19.000 0.019 0.000 0.801 116 A HN 0.812 nan 8.150 nan 0.000 0.452 117 A N -0.696 122.142 122.820 0.031 0.000 1.935 117 A HA 0.164 4.483 4.320 -0.001 0.000 0.214 117 A C 2.107 179.718 177.584 0.045 0.000 1.178 117 A CA 1.245 53.302 52.037 0.033 0.000 0.640 117 A CB -0.619 18.402 19.000 0.036 0.000 0.825 117 A HN 0.286 nan 8.150 nan 0.000 0.447 118 V N 0.153 120.107 119.914 0.067 0.000 2.343 118 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 118 V C 2.798 178.858 176.094 -0.057 0.000 1.051 118 V CA 2.045 64.395 62.300 0.084 0.000 1.036 118 V CB -1.353 30.555 31.823 0.142 0.000 0.654 118 V HN 0.588 nan 8.190 nan 0.000 0.451 119 G N -0.553 108.226 108.800 -0.035 0.000 2.418 119 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 119 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 119 G C 1.778 176.638 174.900 -0.066 0.000 1.158 119 G CA 0.992 46.055 45.100 -0.062 0.000 0.771 119 G HN 0.606 nan 8.290 nan 0.000 0.545 120 A N 1.221 124.022 122.820 -0.031 0.000 1.908 120 A HA 0.223 4.543 4.320 -0.001 0.000 0.218 120 A C 2.818 180.380 177.584 -0.035 0.000 1.181 120 A CA 2.339 54.364 52.037 -0.020 0.000 0.627 120 A CB -0.800 18.199 19.000 -0.000 0.000 0.818 120 A HN 0.774 nan 8.150 nan 0.000 0.445 121 A N -0.228 122.567 122.820 -0.042 0.000 1.877 121 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 121 A C 2.184 179.676 177.584 -0.153 0.000 1.186 121 A CA 1.513 53.526 52.037 -0.040 0.000 0.620 121 A CB -0.652 18.413 19.000 0.107 0.000 0.822 121 A HN 0.472 nan 8.150 nan 0.000 0.443 122 L N -0.615 120.410 121.223 -0.331 0.000 2.017 122 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 122 L C 2.681 179.451 176.870 -0.166 0.000 1.073 122 L CA 1.355 55.954 54.840 -0.402 0.000 0.745 122 L CB -0.611 41.148 42.059 -0.499 0.000 0.894 122 L HN 0.318 nan 8.230 nan 0.000 0.432 123 E N -0.045 120.095 120.200 -0.100 0.000 2.085 123 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 123 E C 2.121 178.730 176.600 0.016 0.000 0.994 123 E CA 1.133 57.514 56.400 -0.032 0.000 0.801 123 E CB -0.218 29.472 29.700 -0.017 0.000 0.743 123 E HN 0.520 nan 8.360 nan 0.000 0.453 124 Q N 0.081 119.899 119.800 0.030 0.000 2.084 124 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 124 Q C 2.418 178.540 176.000 0.203 0.000 0.978 124 Q CA 0.908 56.780 55.803 0.114 0.000 0.844 124 Q CB -0.032 28.761 28.738 0.093 0.000 0.898 124 Q HN 0.248 nan 8.270 nan 0.000 0.426 125 L N -0.312 120.996 121.223 0.142 0.000 2.056 125 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 125 L C 2.528 179.483 176.870 0.142 0.000 1.078 125 L CA 1.094 56.061 54.840 0.211 0.000 0.749 125 L CB -0.240 41.895 42.059 0.127 0.000 0.901 125 L HN 0.141 nan 8.230 nan 0.000 0.433 126 R N -0.354 120.183 120.500 0.061 0.000 2.081 126 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 126 R C 2.108 178.436 176.300 0.047 0.000 1.131 126 R CA 1.132 57.255 56.100 0.039 0.000 0.960 126 R CB -0.164 30.140 30.300 0.006 0.000 0.856 126 R HN 0.271 nan 8.270 nan 0.000 0.436 127 E N 0.427 120.663 120.200 0.059 0.000 2.358 127 E HA 0.030 4.380 4.350 -0.001 0.000 0.195 127 E C 0.190 176.821 176.600 0.053 0.000 1.010 127 E CA 0.290 56.721 56.400 0.051 0.000 0.856 127 E CB 0.091 29.824 29.700 0.054 0.000 0.795 127 E HN 0.233 nan 8.360 nan 0.000 0.504 128 A N 2.506 125.379 122.820 0.089 0.000 2.454 128 A HA 0.117 4.436 4.320 -0.001 0.000 0.260 128 A C 0.451 178.018 177.584 -0.028 0.000 1.106 128 A CA -0.274 51.782 52.037 0.031 0.000 0.780 128 A CB -0.125 18.928 19.000 0.088 0.000 1.044 128 A HN 0.147 nan 8.150 nan 0.000 0.498 129 E N 1.876 122.030 120.200 -0.076 0.000 2.409 129 E HA 0.085 4.434 4.350 -0.001 0.000 0.257 129 E C 0.826 177.372 176.600 -0.089 0.000 1.150 129 E CA 0.222 56.580 56.400 -0.071 0.000 0.942 129 E CB 0.457 30.116 29.700 -0.069 0.000 0.979 129 E HN 0.714 nan 8.360 nan 0.000 0.447 130 E N 1.604 121.760 120.200 -0.074 0.000 2.086 130 E HA -0.253 4.097 4.350 -0.001 0.000 0.200 130 E C 1.869 178.426 176.600 -0.071 0.000 1.012 130 E CA 1.828 58.181 56.400 -0.078 0.000 0.812 130 E CB -0.665 28.988 29.700 -0.078 0.000 0.743 130 E HN 0.785 nan 8.360 nan 0.000 0.453 131 G N 0.243 108.996 108.800 -0.077 0.000 2.442 131 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.219 131 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.219 131 G C 1.522 176.339 174.900 -0.140 0.000 1.141 131 G CA 1.029 46.084 45.100 -0.075 0.000 0.763 131 G HN 0.271 nan 8.290 nan 0.000 0.554 132 Q N 0.399 120.052 119.800 -0.245 0.000 2.079 132 Q HA 0.047 4.387 4.340 -0.001 0.000 0.200 132 Q C 2.634 178.258 176.000 -0.627 0.000 0.974 132 Q CA 1.256 56.740 55.803 -0.532 0.000 0.840 132 Q CB -0.249 28.120 28.738 -0.615 0.000 0.898 132 Q HN 0.486 nan 8.270 nan 0.000 0.430 133 R N -0.151 120.199 120.500 -0.250 0.000 2.073 133 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 133 R C 2.311 178.797 176.300 0.310 0.000 1.134 133 R CA 1.795 57.962 56.100 0.112 0.000 0.952 133 R CB -0.142 30.268 30.300 0.183 0.000 0.850 133 R HN 0.177 nan 8.270 nan 0.000 0.433 134 K N 0.226 120.765 120.400 0.230 0.000 2.097 134 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 134 K C 2.165 178.889 176.600 0.205 0.000 1.050 134 K CA 1.263 57.757 56.287 0.345 0.000 0.938 134 K CB -0.144 32.501 32.500 0.242 0.000 0.718 134 K HN 0.149 nan 8.250 nan 0.000 0.442 135 A N 1.106 123.954 122.820 0.046 0.000 1.883 135 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 135 A C 1.725 179.388 177.584 0.132 0.000 1.186 135 A CA 1.384 53.430 52.037 0.015 0.000 0.624 135 A CB -0.795 18.129 19.000 -0.127 0.000 0.822 135 A HN 0.387 nan 8.150 nan 0.000 0.444 136 W N -0.589 120.764 121.300 0.088 0.000 2.388 136 W HA 0.041 4.701 4.660 -0.001 0.000 0.294 136 W C 2.812 179.331 176.519 0.001 0.000 1.212 136 W CA 0.681 58.055 57.345 0.048 0.000 1.271 136 W CB -1.209 28.295 29.460 0.074 0.000 1.126 136 W HN 0.464 nan 8.180 nan 0.000 0.535 137 A N 0.288 123.264 122.820 0.259 0.000 1.898 137 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 137 A C 2.036 179.607 177.584 -0.022 0.000 1.181 137 A CA 1.640 53.690 52.037 0.022 0.000 0.620 137 A CB -0.930 17.997 19.000 -0.122 0.000 0.819 137 A HN 0.181 nan 8.150 nan 0.000 0.442 138 I N -0.117 120.500 120.570 0.078 0.000 2.127 138 I HA -0.315 3.855 4.170 -0.001 0.000 0.241 138 I C 3.014 179.139 176.117 0.013 0.000 1.075 138 I CA 1.169 62.511 61.300 0.069 0.000 1.334 138 I CB -0.384 37.677 38.000 0.102 0.000 1.040 138 I HN 0.358 nan 8.210 nan 0.000 0.405 139 A N 0.647 123.479 122.820 0.020 0.000 1.873 139 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 139 A C 2.265 179.726 177.584 -0.206 0.000 1.193 139 A CA 1.959 53.971 52.037 -0.042 0.000 0.629 139 A CB -1.006 18.012 19.000 0.031 0.000 0.826 139 A HN 0.396 nan 8.150 nan 0.000 0.447 140 L N -0.219 120.863 121.223 -0.235 0.000 2.012 140 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 140 L C 2.160 178.760 176.870 -0.450 0.000 1.073 140 L CA 1.793 56.369 54.840 -0.440 0.000 0.748 140 L CB -0.507 41.378 42.059 -0.291 0.000 0.891 140 L HN 0.417 nan 8.230 nan 0.000 0.431 141 L N -0.727 120.295 121.223 -0.334 0.000 2.478 141 L HA -0.016 4.324 4.340 -0.001 0.000 0.223 141 L C 1.915 178.542 176.870 -0.405 0.000 1.140 141 L CA 0.928 55.510 54.840 -0.431 0.000 0.842 141 L CB -0.578 41.227 42.059 -0.424 0.000 0.953 141 L HN 0.503 nan 8.230 nan 0.000 0.452 142 S N -1.545 114.034 115.700 -0.202 0.000 2.557 142 S HA 0.236 4.706 4.470 -0.001 0.000 0.223 142 S C 1.421 175.940 174.600 -0.134 0.000 0.969 142 S CA 0.274 58.422 58.200 -0.085 0.000 0.927 142 S CB 0.706 63.925 63.200 0.032 0.000 0.806 142 S HN 0.454 nan 8.310 nan 0.000 0.489 143 G N 1.311 109.946 108.800 -0.274 0.000 2.148 143 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.254 143 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.254 143 G C -0.056 174.735 174.900 -0.182 0.000 0.981 143 G CA 0.194 45.151 45.100 -0.239 0.000 0.670 143 G HN 0.612 nan 8.290 nan 0.000 0.528 144 Q N -0.281 119.379 119.800 -0.234 0.000 3.006 144 Q HA 0.510 4.849 4.340 -0.001 0.000 0.260 144 Q C 0.940 176.872 176.000 -0.114 0.000 1.356 144 Q CA -0.689 55.061 55.803 -0.088 0.000 1.070 144 Q CB -0.177 28.537 28.738 -0.040 0.000 1.507 144 Q HN 0.459 nan 8.270 nan 0.000 0.568 145 F N 0.239 120.182 119.950 -0.011 0.000 2.365 145 F HA -0.143 4.383 4.527 -0.001 0.000 0.300 145 F C 1.362 177.154 175.800 -0.014 0.000 1.090 145 F CA 0.852 58.838 58.000 -0.023 0.000 1.408 145 F CB 0.295 39.273 39.000 -0.037 0.000 1.060 145 F HN 0.361 nan 8.300 nan 0.000 0.534 146 D N -0.185 120.307 120.400 0.153 0.000 2.371 146 D HA -0.014 4.625 4.640 -0.001 0.000 0.221 146 D C 1.792 178.141 176.300 0.083 0.000 0.986 146 D CA 0.796 54.855 54.000 0.098 0.000 0.899 146 D CB -0.082 40.766 40.800 0.078 0.000 0.902 146 D HN 0.298 nan 8.370 nan 0.000 0.530 147 L N 0.223 121.495 121.223 0.082 0.000 2.667 147 L HA 0.260 4.599 4.340 -0.001 0.000 0.232 147 L C 0.412 177.397 176.870 0.191 0.000 1.138 147 L CA -0.091 54.822 54.840 0.121 0.000 0.921 147 L CB 0.175 42.297 42.059 0.106 0.000 1.180 147 L HN -0.025 nan 8.230 nan 0.000 0.487 148 L N -3.826 117.437 121.223 0.066 0.000 2.376 148 L HA 0.768 5.107 4.340 -0.001 0.000 0.258 148 L C -2.841 173.906 176.870 -0.204 0.000 1.013 148 L CA -2.065 52.683 54.840 -0.154 0.000 0.822 148 L CB 1.530 43.438 42.059 -0.252 0.000 1.388 148 L HN -0.274 nan 8.230 nan 0.000 0.413 149 P HA 0.238 nan 4.420 nan 0.000 0.276 149 P C 0.319 177.521 177.300 -0.163 0.000 1.230 149 P CA -0.207 62.758 63.100 -0.225 0.000 0.776 149 P CB 1.568 33.105 31.700 -0.273 0.000 0.888 150 A N 3.810 126.586 122.820 -0.073 0.000 1.940 150 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 150 A C 2.069 179.617 177.584 -0.060 0.000 1.176 150 A CA 2.065 54.077 52.037 -0.041 0.000 0.631 150 A CB -1.509 17.469 19.000 -0.036 0.000 0.814 150 A HN 0.555 nan 8.150 nan 0.000 0.446 151 A N -1.212 121.572 122.820 -0.060 0.000 2.067 151 A HA 0.127 4.446 4.320 -0.001 0.000 0.219 151 A C 1.806 179.391 177.584 0.003 0.000 1.158 151 A CA 1.371 53.393 52.037 -0.024 0.000 0.661 151 A CB -0.322 18.683 19.000 0.008 0.000 0.801 151 A HN 0.388 nan 8.150 nan 0.000 0.452 152 L N -1.078 120.108 121.223 -0.063 0.000 2.446 152 L HA 0.024 4.364 4.340 -0.001 0.000 0.219 152 L C 2.319 179.165 176.870 -0.040 0.000 1.116 152 L CA 0.725 55.554 54.840 -0.018 0.000 0.844 152 L CB -0.432 41.460 42.059 -0.278 0.000 0.970 152 L HN 0.161 nan 8.230 nan 0.000 0.457 153 V N 1.311 121.170 119.914 -0.091 0.000 2.252 153 V HA -0.231 3.889 4.120 -0.001 0.000 0.249 153 V C -0.120 175.905 176.094 -0.114 0.000 1.056 153 V CA 2.331 64.596 62.300 -0.058 0.000 1.022 153 V CB -1.693 30.148 31.823 0.030 0.000 0.641 153 V HN 0.346 nan 8.190 nan 0.000 0.445 154 P HA -0.166 nan 4.420 nan 0.000 0.216 154 P C 1.573 178.654 177.300 -0.364 0.000 1.153 154 P CA 1.833 64.707 63.100 -0.377 0.000 0.858 154 P CB -0.193 31.132 31.700 -0.625 0.000 0.789 155 F N -0.786 119.140 119.950 -0.040 0.000 2.128 155 F HA -0.050 4.477 4.527 -0.001 0.000 0.295 155 F C 2.485 178.292 175.800 0.013 0.000 1.100 155 F CA 0.702 58.681 58.000 -0.036 0.000 1.260 155 F CB -1.788 37.155 39.000 -0.096 0.000 1.009 155 F HN -0.183 nan 8.300 nan 0.000 0.476 156 L N 0.633 121.958 121.223 0.170 0.000 2.027 156 L HA 0.085 4.425 4.340 -0.001 0.000 0.206 156 L C 2.465 179.355 176.870 0.033 0.000 1.074 156 L CA 2.060 56.985 54.840 0.142 0.000 0.745 156 L CB -1.506 40.635 42.059 0.137 0.000 0.898 156 L HN 0.145 nan 8.230 nan 0.000 0.433 157 G N -0.838 107.948 108.800 -0.023 0.000 2.476 157 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.218 157 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.218 157 G C 1.614 176.481 174.900 -0.056 0.000 1.164 157 G CA 1.018 46.080 45.100 -0.063 0.000 0.768 157 G HN 0.646 nan 8.290 nan 0.000 0.560 158 A N 1.085 123.880 122.820 -0.042 0.000 1.908 158 A HA 0.229 4.548 4.320 -0.001 0.000 0.218 158 A C 2.822 180.353 177.584 -0.089 0.000 1.181 158 A CA 2.405 54.396 52.037 -0.077 0.000 0.627 158 A CB -0.778 18.191 19.000 -0.051 0.000 0.818 158 A HN 0.853 nan 8.150 nan 0.000 0.445 159 A N -0.407 122.426 122.820 0.021 0.000 1.930 159 A HA 0.030 4.349 4.320 -0.001 0.000 0.217 159 A C 2.153 179.760 177.584 0.038 0.000 1.175 159 A CA 1.394 53.482 52.037 0.085 0.000 0.627 159 A CB -0.545 18.614 19.000 0.266 0.000 0.815 159 A HN 0.467 nan 8.150 nan 0.000 0.443 160 L N -0.925 120.302 121.223 0.007 0.000 2.093 160 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 160 L C 2.862 179.768 176.870 0.060 0.000 1.085 160 L CA 1.409 56.248 54.840 -0.001 0.000 0.755 160 L CB -0.610 41.298 42.059 -0.252 0.000 0.904 160 L HN 0.463 nan 8.230 nan 0.000 0.435 161 Q N -0.454 119.332 119.800 -0.023 0.000 2.061 161 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 161 Q C 2.363 178.406 176.000 0.072 0.000 0.984 161 Q CA 1.737 57.579 55.803 0.065 0.000 0.846 161 Q CB -0.200 28.596 28.738 0.097 0.000 0.902 161 Q HN 0.367 nan 8.270 nan 0.000 0.421 162 V N 0.835 120.617 119.914 -0.221 0.000 2.343 162 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 162 V C 2.282 177.877 176.094 -0.831 0.000 1.051 162 V CA 1.743 63.741 62.300 -0.503 0.000 1.036 162 V CB -1.103 30.232 31.823 -0.813 0.000 0.654 162 V HN 0.399 nan 8.190 nan 0.000 0.451 163 A N -0.707 121.556 122.820 -0.929 0.000 1.865 163 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 163 A C 2.145 179.329 177.584 -0.667 0.000 1.191 163 A CA 2.077 53.466 52.037 -1.080 0.000 0.623 163 A CB -0.759 17.945 19.000 -0.495 0.000 0.826 163 A HN 0.678 nan 8.150 nan 0.000 0.444 164 W N 0.133 121.266 121.300 -0.277 0.000 2.418 164 W HA -0.061 4.598 4.660 -0.001 0.000 0.292 164 W C 2.675 179.255 176.519 0.101 0.000 1.213 164 W CA 1.256 58.655 57.345 0.091 0.000 1.283 164 W CB -0.499 29.052 29.460 0.151 0.000 1.119 164 W HN 0.380 nan 8.180 nan 0.000 0.542 165 S N -0.547 115.288 115.700 0.224 0.000 2.370 165 S HA -0.280 4.189 4.470 -0.001 0.000 0.226 165 S C 1.417 176.085 174.600 0.113 0.000 1.033 165 S CA 1.952 60.243 58.200 0.151 0.000 1.011 165 S CB -0.716 62.566 63.200 0.136 0.000 0.852 165 S HN 0.340 nan 8.310 nan 0.000 0.457 166 H N 0.208 119.233 119.070 -0.076 0.000 2.319 166 H HA -0.140 4.415 4.556 -0.001 0.000 0.297 166 H C 1.854 177.241 175.328 0.097 0.000 1.097 166 H CA 2.142 58.172 56.048 -0.029 0.000 1.285 166 H CB -0.246 29.458 29.762 -0.097 0.000 1.368 166 H HN 0.401 nan 8.280 nan 0.000 0.495 167 W N 0.141 121.439 121.300 -0.003 0.000 2.381 167 W HA -0.114 4.546 4.660 -0.001 0.000 0.301 167 W C 2.372 178.852 176.519 -0.066 0.000 1.205 167 W CA 0.942 58.232 57.345 -0.093 0.000 1.285 167 W CB -1.212 28.167 29.460 -0.135 0.000 1.133 167 W HN 0.346 nan 8.180 nan 0.000 0.521 168 L N 0.450 121.812 121.223 0.231 0.000 2.083 168 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 168 L C 2.067 178.989 176.870 0.088 0.000 1.083 168 L CA 1.861 56.795 54.840 0.157 0.000 0.752 168 L CB -1.000 41.161 42.059 0.171 0.000 0.899 168 L HN -0.135 nan 8.230 nan 0.000 0.433 169 L N -0.610 120.647 121.223 0.057 0.000 2.465 169 L HA 0.027 4.367 4.340 -0.001 0.000 0.224 169 L C 2.152 179.024 176.870 0.003 0.000 1.145 169 L CA 0.727 55.583 54.840 0.027 0.000 0.834 169 L CB -0.808 41.268 42.059 0.028 0.000 0.944 169 L HN 0.444 nan 8.230 nan 0.000 0.451 170 G N -0.787 108.005 108.800 -0.013 0.000 3.042 170 G HA2 0.183 4.142 3.960 -0.001 0.000 0.212 170 G HA3 0.183 4.142 3.960 -0.001 0.000 0.212 170 G C 0.831 175.738 174.900 0.012 0.000 1.166 170 G CA -0.336 44.756 45.100 -0.014 0.000 0.767 170 G HN 0.052 nan 8.290 nan 0.000 0.546 174 G N 1.726 110.542 108.800 0.026 0.000 2.205 174 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.261 174 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.261 174 G C 1.110 176.024 174.900 0.022 0.000 0.980 174 G CA 0.783 45.898 45.100 0.026 0.000 0.632 174 G HN 0.783 nan 8.290 nan 0.000 0.533 175 A N -0.852 121.980 122.820 0.020 0.000 1.997 175 A HA 0.271 4.590 4.320 -0.001 0.000 0.221 175 A C 1.353 178.945 177.584 0.014 0.000 1.172 175 A CA 2.122 54.166 52.037 0.011 0.000 0.645 175 A CB -0.076 18.933 19.000 0.014 0.000 0.813 175 A HN 1.225 nan 8.150 nan 0.000 0.454 176 V N -0.080 119.851 119.914 0.029 0.000 2.350 176 V HA 0.338 4.457 4.120 -0.001 0.000 0.285 176 V C 0.568 176.689 176.094 0.046 0.000 1.014 176 V CA -0.246 62.072 62.300 0.030 0.000 0.831 176 V CB 1.524 33.363 31.823 0.027 0.000 1.000 176 V HN 0.115 nan 8.190 nan 0.000 0.433 177 V N 2.523 122.459 119.914 0.037 0.000 3.359 177 V HA 0.197 4.317 4.120 -0.001 0.000 0.245 177 V C 1.084 177.201 176.094 0.038 0.000 1.247 177 V CA 0.396 62.723 62.300 0.044 0.000 1.145 177 V CB 0.366 32.210 31.823 0.035 0.000 0.906 177 V HN 0.781 nan 8.190 nan 0.000 0.464 178 E N 1.594 121.813 120.200 0.031 0.000 3.188 178 E HA 0.572 4.921 4.350 -0.001 0.000 0.262 178 E C -0.160 176.453 176.600 0.023 0.000 1.341 178 E CA 0.240 56.657 56.400 0.028 0.000 1.140 178 E CB 0.534 30.252 29.700 0.030 0.000 1.306 178 E HN 0.457 nan 8.360 nan 0.000 0.694 183 T N -0.521 114.242 114.554 0.349 0.000 3.081 183 T HA 0.407 4.756 4.350 -0.001 0.000 0.250 183 T C 0.725 175.613 174.700 0.313 0.000 1.100 183 T CA 0.004 62.255 62.100 0.252 0.000 1.038 183 T CB 0.159 69.108 68.868 0.134 0.000 0.962 183 T HN 0.057 nan 8.240 nan 0.000 0.516 184 L N 0.675 121.997 121.223 0.165 0.000 2.319 184 L HA 0.498 4.838 4.340 -0.001 0.000 0.267 184 L C 0.377 176.893 176.870 -0.589 0.000 1.011 184 L CA -1.477 53.353 54.840 -0.017 0.000 0.818 184 L CB 1.692 43.746 42.059 -0.008 0.000 1.316 184 L HN 0.111 nan 8.230 nan 0.000 0.432 185 C N 4.048 122.881 119.300 -0.779 0.000 2.590 185 C HA 0.067 4.527 4.460 -0.001 0.000 0.411 185 C C -0.554 174.025 174.990 -0.685 0.000 1.420 185 C CA -0.992 57.313 59.018 -1.189 0.000 1.643 185 C CB -0.035 27.425 27.740 -0.467 0.000 2.528 185 C HN 0.595 nan 8.230 nan 0.000 0.606 186 P HA -0.055 nan 4.420 nan 0.000 0.222 186 P C 1.081 178.295 177.300 -0.144 0.000 1.147 186 P CA 2.140 65.047 63.100 -0.322 0.000 0.790 186 P CB 0.039 31.595 31.700 -0.241 0.000 0.780 187 A N -0.283 122.473 122.820 -0.107 0.000 1.943 187 A HA -0.036 4.284 4.320 -0.001 0.000 0.213 187 A C 2.265 179.896 177.584 0.079 0.000 1.181 187 A CA 1.584 53.632 52.037 0.017 0.000 0.653 187 A CB -1.057 17.989 19.000 0.078 0.000 0.833 187 A HN 0.438 nan 8.150 nan 0.000 0.451 188 C N -4.719 114.627 119.300 0.076 0.000 3.931 188 C HA 0.579 5.039 4.460 -0.001 0.000 0.378 188 C C 1.713 176.813 174.990 0.183 0.000 1.554 188 C CA 0.479 59.616 59.018 0.198 0.000 1.926 188 C CB 0.243 28.163 27.740 0.299 0.000 2.837 188 C HN 1.743 nan 8.230 nan 0.000 0.701 189 G N 1.845 110.677 108.800 0.053 0.000 2.159 189 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.256 189 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.256 189 G C 0.018 175.015 174.900 0.162 0.000 0.977 189 G CA 0.465 45.618 45.100 0.089 0.000 0.652 189 G HN 0.786 nan 8.290 nan 0.000 0.531 190 S N 2.053 117.769 115.700 0.026 0.000 2.601 190 S HA 0.623 5.093 4.470 -0.001 0.000 0.271 190 S C -1.663 172.917 174.600 -0.034 0.000 1.305 190 S CA -0.789 57.324 58.200 -0.146 0.000 1.022 190 S CB 1.798 64.828 63.200 -0.283 0.000 0.940 190 S HN 0.336 nan 8.310 nan 0.000 0.525 191 P HA 0.262 nan 4.420 nan 0.000 0.272 191 P C -2.706 174.675 177.300 0.135 0.000 1.230 191 P CA -1.609 61.535 63.100 0.073 0.000 0.788 191 P CB -0.659 31.050 31.700 0.015 0.000 0.949 192 P HA 0.149 nan 4.420 nan 0.000 0.274 192 P C 0.560 177.874 177.300 0.025 0.000 1.237 192 P CA -0.170 62.998 63.100 0.113 0.000 0.793 192 P CB 0.792 32.453 31.700 -0.065 0.000 0.977 193 M N 0.880 120.493 119.600 0.022 0.000 2.501 193 M HA 0.283 4.763 4.480 -0.001 0.000 0.261 193 M C 0.014 176.329 176.300 0.025 0.000 1.129 193 M CA 0.846 56.159 55.300 0.022 0.000 1.126 193 M CB 0.174 32.799 32.600 0.042 0.000 1.359 193 M HN 0.488 nan 8.290 nan 0.000 0.471 194 A N -0.717 122.105 122.820 0.003 0.000 2.567 194 A HA 0.626 4.945 4.320 -0.001 0.000 0.291 194 A C -0.650 176.892 177.584 -0.071 0.000 1.048 194 A CA -0.410 51.634 52.037 0.013 0.000 0.661 194 A CB 0.102 19.229 19.000 0.212 0.000 1.288 194 A HN 0.324 nan 8.150 nan 0.000 0.424 195 G N 0.147 108.882 108.800 -0.108 0.000 2.434 195 G HA2 0.624 4.583 3.960 -0.001 0.000 0.330 195 G HA3 0.624 4.583 3.960 -0.001 0.000 0.330 195 G C -0.619 174.226 174.900 -0.092 0.000 1.155 195 G CA -0.551 44.461 45.100 -0.146 0.000 0.917 195 G HN 0.517 nan 8.290 nan 0.000 0.493 196 M N 1.100 120.646 119.600 -0.090 0.000 2.263 196 M HA 0.392 4.871 4.480 -0.001 0.000 0.295 196 M C -1.426 174.816 176.300 -0.097 0.000 1.028 196 M CA -0.726 54.541 55.300 -0.054 0.000 0.921 196 M CB 1.771 34.365 32.600 -0.010 0.000 1.601 196 M HN 0.199 nan 8.290 nan 0.000 0.440 197 I N 3.432 123.860 120.570 -0.235 0.000 2.330 197 I HA 0.419 4.588 4.170 -0.001 0.000 0.289 197 I C 0.086 176.154 176.117 -0.082 0.000 1.001 197 I CA -0.139 61.014 61.300 -0.246 0.000 1.193 197 I CB 0.951 38.595 38.000 -0.594 0.000 1.345 197 I HN 0.491 nan 8.210 nan 0.000 0.461 198 R N 5.196 125.707 120.500 0.018 0.000 2.445 198 R HA 0.574 4.914 4.340 -0.001 0.000 0.308 198 R C -0.471 175.842 176.300 0.022 0.000 0.961 198 R CA -0.875 55.242 56.100 0.029 0.000 0.862 198 R CB 1.577 31.913 30.300 0.059 0.000 1.144 198 R HN 0.712 nan 8.270 nan 0.000 0.447 205 G N 2.015 110.817 108.800 0.002 0.000 2.614 205 G HA2 0.533 4.492 3.960 -0.001 0.000 0.239 205 G HA3 0.533 4.492 3.960 -0.001 0.000 0.239 205 G C -0.080 174.798 174.900 -0.038 0.000 1.240 205 G CA -0.561 44.534 45.100 -0.008 0.000 0.842 205 G HN 0.725 nan 8.290 nan 0.000 0.584 206 L N 0.636 121.832 121.223 -0.046 0.000 2.350 206 L HA 0.410 4.750 4.340 -0.001 0.000 0.275 206 L C 0.985 177.699 176.870 -0.260 0.000 1.099 206 L CA -0.685 54.067 54.840 -0.147 0.000 0.808 206 L CB 1.193 43.158 42.059 -0.157 0.000 1.149 206 L HN 0.496 nan 8.230 nan 0.000 0.442 207 R N 2.388 122.689 120.500 -0.333 0.000 2.368 207 R HA 0.412 4.752 4.340 -0.001 0.000 0.302 207 R C -1.709 174.255 176.300 -0.560 0.000 1.002 207 R CA -0.354 55.557 56.100 -0.315 0.000 0.929 207 R CB 0.888 31.088 30.300 -0.168 0.000 1.073 207 R HN 0.428 nan 8.270 nan 0.000 0.464 208 Y N 3.176 123.324 120.300 -0.254 0.000 2.499 208 Y HA 0.381 4.930 4.550 -0.001 0.000 0.347 208 Y C -0.039 175.597 175.900 -0.441 0.000 0.987 208 Y CA -0.863 57.024 58.100 -0.355 0.000 1.044 208 Y CB 2.036 40.280 38.460 -0.359 0.000 1.245 208 Y HN 0.324 nan 8.280 nan 0.000 0.461 209 L N 1.784 122.634 121.223 -0.623 0.000 2.325 209 L HA 0.530 4.869 4.340 -0.001 0.000 0.279 209 L C -0.007 176.403 176.870 -0.768 0.000 1.054 209 L CA -0.610 53.675 54.840 -0.924 0.000 0.804 209 L CB 1.646 42.695 42.059 -1.683 0.000 1.200 209 L HN 0.551 nan 8.230 nan 0.000 0.436 210 S N 1.792 117.258 115.700 -0.391 0.000 2.530 210 S HA 0.215 4.685 4.470 -0.001 0.000 0.322 210 S C -0.460 174.188 174.600 0.080 0.000 1.085 210 S CA -0.652 57.497 58.200 -0.085 0.000 1.096 210 S CB 0.842 64.018 63.200 -0.041 0.000 0.988 210 S HN 0.711 nan 8.310 nan 0.000 0.466 211 C N 5.235 124.718 119.300 0.306 0.000 2.634 211 C HA 0.253 4.712 4.460 -0.001 0.000 0.418 211 C C 2.209 177.276 174.990 0.128 0.000 1.373 211 C CA 0.493 59.706 59.018 0.326 0.000 1.756 211 C CB -0.813 27.108 27.740 0.302 0.000 2.589 211 C HN 1.059 nan 8.230 nan 0.000 0.602 212 S N 4.766 120.510 115.700 0.073 0.000 2.419 212 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 212 S C 1.482 176.063 174.600 -0.032 0.000 1.016 212 S CA 1.483 59.688 58.200 0.008 0.000 0.974 212 S CB -0.258 62.926 63.200 -0.026 0.000 0.786 212 S HN 0.881 nan 8.310 nan 0.000 0.492 213 L N 0.432 121.614 121.223 -0.069 0.000 2.356 213 L HA 0.160 4.500 4.340 -0.001 0.000 0.193 213 L C 2.484 179.357 176.870 0.005 0.000 1.087 213 L CA 1.239 55.992 54.840 -0.146 0.000 0.817 213 L CB 0.029 41.860 42.059 -0.380 0.000 1.035 213 L HN 0.660 nan 8.230 nan 0.000 0.482 214 C N -1.286 118.063 119.300 0.083 0.000 2.926 214 C HA 0.614 5.073 4.460 -0.001 0.000 0.272 214 C C 1.623 176.694 174.990 0.135 0.000 1.249 214 C CA 0.001 59.141 59.018 0.202 0.000 1.691 214 C CB -0.049 27.877 27.740 0.310 0.000 1.983 214 C HN 0.677 nan 8.230 nan 0.000 0.615 215 A N -0.763 122.117 122.820 0.100 0.000 3.021 215 A HA -0.245 4.074 4.320 -0.001 0.000 0.257 215 A C 0.606 178.243 177.584 0.089 0.000 1.277 215 A CA 0.781 52.851 52.037 0.056 0.000 1.012 215 A CB -2.815 16.157 19.000 -0.047 0.000 1.147 215 A HN 1.451 nan 8.150 nan 0.000 0.861 216 C N 1.099 120.495 119.300 0.159 0.000 2.657 216 C HA 0.470 4.930 4.460 -0.001 0.000 0.420 216 C C 0.703 175.876 174.990 0.304 0.000 1.323 216 C CA 0.250 59.395 59.018 0.211 0.000 1.894 216 C CB -0.399 27.472 27.740 0.219 0.000 2.681 216 C HN 0.586 nan 8.230 nan 0.000 0.613 217 E N 3.408 123.762 120.200 0.256 0.000 2.191 217 E HA 0.560 4.910 4.350 -0.001 0.000 0.274 217 E C -1.142 175.725 176.600 0.446 0.000 0.948 217 E CA -0.304 56.228 56.400 0.220 0.000 0.802 217 E CB 1.444 31.087 29.700 -0.096 0.000 1.137 217 E HN 0.811 nan 8.360 nan 0.000 0.397 218 W N 1.336 122.746 121.300 0.184 0.000 3.107 218 W HA 0.383 5.043 4.660 -0.001 0.000 0.331 218 W C -0.751 175.886 176.519 0.197 0.000 1.204 218 W CA -0.880 56.593 57.345 0.214 0.000 1.184 218 W CB 0.449 30.000 29.460 0.152 0.000 1.421 218 W HN 0.365 nan 8.180 nan 0.000 0.544 219 H N 2.084 121.301 119.070 0.245 0.000 2.848 219 H HA 0.078 4.634 4.556 -0.001 0.000 0.341 219 H C -1.473 173.880 175.328 0.040 0.000 1.060 219 H CA 0.761 56.770 56.048 -0.065 0.000 1.444 219 H CB 1.089 30.811 29.762 -0.066 0.000 1.446 219 H HN 0.593 nan 8.280 nan 0.000 0.583 220 Y N 1.962 122.179 120.300 -0.138 0.000 2.396 220 Y HA 0.127 4.676 4.550 -0.001 0.000 0.332 220 Y C -0.625 175.223 175.900 -0.088 0.000 1.034 220 Y CA -0.711 57.338 58.100 -0.086 0.000 1.057 220 Y CB 1.160 39.512 38.460 -0.181 0.000 1.220 220 Y HN 0.458 nan 8.280 nan 0.000 0.440 221 V N 7.707 127.366 119.914 -0.425 0.000 2.720 221 V HA 0.016 4.136 4.120 -0.001 0.000 0.307 221 V C 1.077 177.074 176.094 -0.160 0.000 1.071 221 V CA 0.668 62.805 62.300 -0.272 0.000 1.199 221 V CB 0.755 32.414 31.823 -0.274 0.000 0.900 221 V HN 1.045 nan 8.190 nan 0.000 0.494 222 R N 4.310 124.761 120.500 -0.081 0.000 2.189 222 R HA 0.049 4.389 4.340 -0.001 0.000 0.223 222 R C 1.080 177.401 176.300 0.035 0.000 1.092 222 R CA 1.328 57.415 56.100 -0.021 0.000 0.989 222 R CB -0.025 30.249 30.300 -0.044 0.000 0.876 222 R HN 0.894 nan 8.270 nan 0.000 0.457 223 I N -1.551 119.026 120.570 0.011 0.000 2.966 223 I HA 0.367 4.537 4.170 -0.001 0.000 0.323 223 I C -0.851 175.297 176.117 0.052 0.000 1.253 223 I CA 0.009 61.342 61.300 0.055 0.000 1.089 223 I CB 0.100 38.113 38.000 0.021 0.000 1.812 223 I HN -0.114 nan 8.210 nan 0.000 0.534 224 K N 1.734 122.196 120.400 0.103 0.000 2.561 224 K HA 0.274 4.594 4.320 -0.001 0.000 0.254 224 K C -1.252 175.490 176.600 0.237 0.000 0.942 224 K CA -0.465 55.889 56.287 0.113 0.000 0.818 224 K CB 2.920 35.410 32.500 -0.017 0.000 1.306 224 K HN 0.459 nan 8.250 nan 0.000 0.435 225 C N 3.101 122.513 119.300 0.186 0.000 2.642 225 C HA 0.077 4.536 4.460 -0.001 0.000 0.420 225 C C 1.877 177.011 174.990 0.240 0.000 1.349 225 C CA 0.443 59.569 59.018 0.180 0.000 1.821 225 C CB -0.383 27.439 27.740 0.137 0.000 2.637 225 C HN 0.876 nan 8.230 nan 0.000 0.605 226 S N 2.386 118.152 115.700 0.110 0.000 2.522 226 S HA -0.123 4.346 4.470 -0.001 0.000 0.227 226 S C 1.299 175.912 174.600 0.022 0.000 0.986 226 S CA 1.453 59.588 58.200 -0.109 0.000 0.929 226 S CB -0.384 62.682 63.200 -0.223 0.000 0.769 226 S HN 1.012 nan 8.310 nan 0.000 0.529 227 H N -0.262 118.814 119.070 0.009 0.000 2.338 227 H HA 0.357 4.913 4.556 -0.001 0.000 0.291 227 H C 1.874 177.241 175.328 0.065 0.000 0.989 227 H CA 1.059 57.123 56.048 0.026 0.000 1.281 227 H CB -0.452 29.316 29.762 0.010 0.000 1.484 227 H HN 0.344 nan 8.280 nan 0.000 0.576 228 c N 1.187 119.809 118.600 0.036 0.000 2.457 228 c HA 0.007 4.576 4.570 -0.001 0.000 0.278 228 c C 1.020 175.125 174.090 0.026 0.000 1.309 228 c CA 1.266 57.587 56.329 -0.012 0.000 1.735 228 c CB -0.549 42.007 42.510 0.075 0.000 1.992 228 c HN 0.851 nan 8.230 nan 0.000 0.493 229 E N -1.570 118.694 120.200 0.106 0.000 3.628 229 E HA -0.223 4.127 4.350 -0.001 0.000 0.309 229 E C 0.195 176.837 176.600 0.071 0.000 0.839 229 E CA 0.758 57.234 56.400 0.127 0.000 1.123 229 E CB -1.941 27.820 29.700 0.102 0.000 1.568 229 E HN 0.823 nan 8.360 nan 0.000 0.440 230 E N 0.626 120.867 120.200 0.068 0.000 2.338 230 E HA 0.604 4.954 4.350 -0.001 0.000 0.272 230 E C 0.908 177.530 176.600 0.038 0.000 1.029 230 E CA 0.605 57.033 56.400 0.047 0.000 0.872 230 E CB 0.683 30.420 29.700 0.061 0.000 1.015 230 E HN 0.399 nan 8.360 nan 0.000 0.417 231 S N 1.787 117.487 115.700 0.001 0.000 2.502 231 S HA 0.153 4.622 4.470 -0.001 0.000 0.215 231 S C 1.076 175.640 174.600 -0.060 0.000 1.009 231 S CA 0.143 58.335 58.200 -0.014 0.000 0.908 231 S CB 0.160 63.343 63.200 -0.027 0.000 0.801 231 S HN 0.390 nan 8.310 nan 0.000 0.505 232 K N 0.701 121.020 120.400 -0.136 0.000 2.110 232 K HA 0.447 4.766 4.320 -0.001 0.000 0.263 232 K C -0.637 175.766 176.600 -0.327 0.000 0.975 232 K CA -0.651 55.405 56.287 -0.385 0.000 0.895 232 K CB 0.582 32.666 32.500 -0.693 0.000 1.060 232 K HN 0.472 nan 8.250 nan 0.000 0.448 233 H N -0.722 118.365 119.070 0.028 0.000 2.936 233 H HA -0.171 4.384 4.556 -0.001 0.000 0.276 233 H C -0.504 174.820 175.328 -0.005 0.000 1.216 233 H CA -0.001 56.058 56.048 0.019 0.000 1.132 233 H CB -1.964 27.812 29.762 0.023 0.000 1.303 233 H HN 0.343 nan 8.280 nan 0.000 0.370 234 L N 0.465 121.705 121.223 0.028 0.000 2.417 234 L HA 0.596 4.936 4.340 -0.001 0.000 0.268 234 L C 0.891 177.636 176.870 -0.208 0.000 1.158 234 L CA 0.129 54.908 54.840 -0.101 0.000 0.819 234 L CB 1.004 42.998 42.059 -0.108 0.000 1.112 234 L HN 0.373 nan 8.230 nan 0.000 0.458 235 A N 2.641 125.211 122.820 -0.418 0.000 2.469 235 A HA 0.780 5.100 4.320 -0.001 0.000 0.299 235 A C -1.725 175.426 177.584 -0.722 0.000 1.098 235 A CA -0.435 51.366 52.037 -0.393 0.000 0.737 235 A CB 1.266 20.167 19.000 -0.166 0.000 1.312 235 A HN 0.552 nan 8.150 nan 0.000 0.414 236 Y N 0.786 121.049 120.300 -0.060 0.000 2.326 236 Y HA 0.537 5.087 4.550 -0.001 0.000 0.329 236 Y C -0.315 175.520 175.900 -0.109 0.000 0.973 236 Y CA -0.615 57.440 58.100 -0.075 0.000 1.162 236 Y CB 1.932 40.361 38.460 -0.052 0.000 1.147 236 Y HN 0.564 nan 8.280 nan 0.000 0.456 237 L N 4.457 125.660 121.223 -0.034 0.000 2.346 237 L HA 0.739 5.079 4.340 -0.001 0.000 0.276 237 L C -0.554 176.262 176.870 -0.090 0.000 1.006 237 L CA -0.202 54.582 54.840 -0.094 0.000 0.817 237 L CB 1.712 43.665 42.059 -0.177 0.000 1.272 237 L HN 0.791 nan 8.230 nan 0.000 0.421 238 S N 5.002 120.645 115.700 -0.095 0.000 2.627 238 S HA 0.766 5.236 4.470 -0.001 0.000 0.283 238 S C -0.960 173.588 174.600 -0.086 0.000 1.127 238 S CA -0.768 57.372 58.200 -0.099 0.000 0.863 238 S CB 2.660 65.782 63.200 -0.130 0.000 1.121 238 S HN 0.649 nan 8.310 nan 0.000 0.479 244 Q N -0.638 119.159 119.800 -0.005 0.000 2.527 244 Q HA 0.797 5.136 4.340 -0.001 0.000 0.220 244 Q C -2.131 173.853 176.000 -0.027 0.000 1.014 244 Q CA -1.419 54.379 55.803 -0.009 0.000 0.978 244 Q CB 0.684 29.425 28.738 0.004 0.000 1.245 244 Q HN 0.422 nan 8.270 nan 0.000 0.513 245 P HA 0.146 nan 4.420 nan 0.000 0.274 245 P C -0.439 176.810 177.300 -0.085 0.000 1.246 245 P CA -0.093 62.979 63.100 -0.047 0.000 0.795 245 P CB 0.870 32.550 31.700 -0.034 0.000 1.006 246 A N 1.554 124.316 122.820 -0.097 0.000 1.930 246 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 246 A C 1.813 179.268 177.584 -0.215 0.000 1.175 246 A CA 1.309 53.261 52.037 -0.141 0.000 0.627 246 A CB -0.905 18.027 19.000 -0.113 0.000 0.815 246 A HN 0.726 nan 8.150 nan 0.000 0.443 247 E N 0.191 120.289 120.200 -0.170 0.000 2.401 247 E HA -0.160 4.190 4.350 -0.001 0.000 0.199 247 E C 0.403 176.817 176.600 -0.310 0.000 1.023 247 E CA 0.900 57.184 56.400 -0.194 0.000 0.859 247 E CB -0.188 29.464 29.700 -0.079 0.000 0.780 247 E HN 0.421 nan 8.360 nan 0.000 0.523 248 K N 0.794 121.010 120.400 -0.306 0.000 2.399 248 K HA 0.338 4.657 4.320 -0.001 0.000 0.204 248 K C 0.203 176.454 176.600 -0.582 0.000 1.023 248 K CA 0.105 56.192 56.287 -0.333 0.000 1.127 248 K CB 0.985 33.488 32.500 0.005 0.000 0.856 248 K HN 0.133 nan 8.250 nan 0.000 0.514 249 A N 0.971 123.391 122.820 -0.666 0.000 2.440 249 A HA 0.190 4.509 4.320 -0.001 0.000 0.251 249 A C 1.505 178.841 177.584 -0.414 0.000 1.089 249 A CA -0.251 51.535 52.037 -0.420 0.000 0.779 249 A CB 0.493 19.300 19.000 -0.322 0.000 1.022 249 A HN -0.013 nan 8.150 nan 0.000 0.492 250 V N 2.356 122.244 119.914 -0.043 0.000 2.488 250 V HA -0.050 4.070 4.120 -0.001 0.000 0.246 250 V C 0.869 177.136 176.094 0.290 0.000 1.046 250 V CA 1.234 63.661 62.300 0.212 0.000 1.053 250 V CB -0.746 31.240 31.823 0.272 0.000 0.679 250 V HN 0.717 nan 8.190 nan 0.000 0.458 251 L N 1.570 122.894 121.223 0.168 0.000 2.282 251 L HA 0.551 4.891 4.340 -0.001 0.000 0.288 251 L C -0.245 176.596 176.870 -0.049 0.000 1.033 251 L CA -0.092 54.809 54.840 0.103 0.000 0.807 251 L CB 0.974 43.130 42.059 0.161 0.000 1.209 251 L HN 0.119 nan 8.230 nan 0.000 0.423 252 R N 4.583 125.071 120.500 -0.021 0.000 2.538 252 R HA 0.736 5.076 4.340 -0.001 0.000 0.292 252 R C -1.027 175.306 176.300 0.054 0.000 1.008 252 R CA -0.771 55.312 56.100 -0.028 0.000 0.896 252 R CB 1.817 32.041 30.300 -0.126 0.000 1.187 252 R HN 0.781 nan 8.270 nan 0.000 0.440 253 A N 2.537 125.355 122.820 -0.004 0.000 2.309 253 A HA 0.142 4.461 4.320 -0.001 0.000 0.290 253 A C -0.069 177.519 177.584 0.007 0.000 1.206 253 A CA -0.328 51.708 52.037 -0.002 0.000 0.850 253 A CB 0.329 19.273 19.000 -0.094 0.000 1.118 253 A HN 0.799 nan 8.150 nan 0.000 0.523 254 E N 2.659 122.893 120.200 0.058 0.000 2.217 254 E HA 0.292 4.641 4.350 -0.001 0.000 0.279 254 E C 0.157 176.655 176.600 -0.170 0.000 1.068 254 E CA -0.036 56.297 56.400 -0.112 0.000 0.882 254 E CB 0.427 30.185 29.700 0.097 0.000 1.039 254 E HN 0.700 nan 8.360 nan 0.000 0.418 255 T N 1.146 115.494 114.554 -0.343 0.000 2.918 255 T HA 0.474 4.824 4.350 -0.001 0.000 0.286 255 T C -0.589 174.024 174.700 -0.145 0.000 1.026 255 T CA -0.956 60.967 62.100 -0.295 0.000 1.031 255 T CB 1.498 69.961 68.868 -0.674 0.000 1.046 255 T HN 0.460 nan 8.240 nan 0.000 0.479 256 C N 5.145 124.490 119.300 0.076 0.000 2.397 256 C HA 0.649 5.108 4.460 -0.001 0.000 0.325 256 C C -1.726 173.425 174.990 0.270 0.000 1.201 256 C CA -1.921 57.182 59.018 0.142 0.000 1.377 256 C CB 1.412 29.228 27.740 0.127 0.000 2.038 256 C HN 0.809 nan 8.230 nan 0.000 0.457 257 P HA 0.013 nan 4.420 nan 0.000 0.236 257 P C 1.044 178.400 177.300 0.094 0.000 1.177 257 P CA 0.960 64.158 63.100 0.163 0.000 0.773 257 P CB 0.359 32.130 31.700 0.120 0.000 0.878 258 S N 0.051 115.819 115.700 0.114 0.000 2.387 258 S HA -0.043 4.427 4.470 -0.001 0.000 0.221 258 S C 1.927 176.579 174.600 0.087 0.000 1.041 258 S CA 1.374 59.629 58.200 0.092 0.000 0.959 258 S CB -0.723 62.539 63.200 0.104 0.000 0.843 258 S HN 0.362 nan 8.310 nan 0.000 0.488 259 c N 0.694 119.366 118.600 0.121 0.000 2.780 259 c HA 0.340 4.909 4.570 -0.001 0.000 0.267 259 c C 0.570 174.715 174.090 0.092 0.000 1.266 259 c CA -0.643 55.770 56.329 0.140 0.000 1.709 259 c CB -0.823 41.849 42.510 0.270 0.000 1.975 259 c HN 0.432 nan 8.230 nan 0.000 0.582 260 Q N 0.552 120.408 119.800 0.093 0.000 2.475 260 Q HA -0.141 4.199 4.340 -0.001 0.000 0.280 260 Q C 0.437 176.563 176.000 0.211 0.000 1.234 260 Q CA 1.223 57.056 55.803 0.050 0.000 0.873 260 Q CB -1.931 26.716 28.738 -0.152 0.000 1.256 260 Q HN 0.915 nan 8.270 nan 0.000 0.475 261 G N 0.110 109.051 108.800 0.235 0.000 2.451 261 G HA2 0.576 4.536 3.960 -0.001 0.000 0.303 261 G HA3 0.576 4.536 3.960 -0.001 0.000 0.303 261 G C -0.576 174.476 174.900 0.252 0.000 1.166 261 G CA -0.264 44.929 45.100 0.154 0.000 0.884 261 G HN 0.280 nan 8.290 nan 0.000 0.514 262 Y N -0.597 119.728 120.300 0.040 0.000 2.524 262 Y HA 0.756 5.306 4.550 -0.001 0.000 0.347 262 Y C -1.572 174.298 175.900 -0.050 0.000 1.005 262 Y CA -1.854 56.218 58.100 -0.047 0.000 1.025 262 Y CB 2.093 40.490 38.460 -0.105 0.000 1.275 262 Y HN 0.545 nan 8.280 nan 0.000 0.460 263 L N 4.072 125.308 121.223 0.023 0.000 2.381 263 L HA 0.547 4.886 4.340 -0.001 0.000 0.274 263 L C -1.121 175.774 176.870 0.042 0.000 0.988 263 L CA -0.875 53.936 54.840 -0.049 0.000 0.824 263 L CB 1.863 43.878 42.059 -0.073 0.000 1.263 263 L HN 0.741 nan 8.230 nan 0.000 0.410 264 K N 4.638 125.047 120.400 0.016 0.000 2.298 264 K HA 0.361 4.681 4.320 -0.001 0.000 0.280 264 K C -0.889 175.497 176.600 -0.358 0.000 1.032 264 K CA -0.300 55.906 56.287 -0.135 0.000 0.958 264 K CB 0.748 33.176 32.500 -0.121 0.000 0.978 264 K HN 0.614 nan 8.250 nan 0.000 0.472 265 Q N 2.378 121.909 119.800 -0.447 0.000 2.372 265 Q HA 0.394 4.734 4.340 -0.001 0.000 0.273 265 Q C -1.202 174.487 176.000 -0.518 0.000 1.078 265 Q CA -0.790 54.754 55.803 -0.432 0.000 0.806 265 Q CB 1.727 30.361 28.738 -0.174 0.000 1.332 265 Q HN 0.346 nan 8.270 nan 0.000 0.435 266 F N 1.115 121.078 119.950 0.023 0.000 2.458 266 F HA 0.390 4.916 4.527 -0.001 0.000 0.336 266 F C -0.623 175.193 175.800 0.026 0.000 1.114 266 F CA -0.673 57.397 58.000 0.116 0.000 0.987 266 F CB 0.924 39.964 39.000 0.066 0.000 1.130 266 F HN 0.412 nan 8.300 nan 0.000 0.458 267 Y N 4.029 124.482 120.300 0.256 0.000 2.491 267 Y HA 0.259 4.809 4.550 -0.001 0.000 0.334 267 Y C 0.844 176.890 175.900 0.242 0.000 0.969 267 Y CA -0.684 57.567 58.100 0.252 0.000 1.241 267 Y CB 0.911 39.598 38.460 0.379 0.000 1.105 267 Y HN 0.533 nan 8.280 nan 0.000 0.503 268 L N 1.788 123.123 121.223 0.186 0.000 2.191 268 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 268 L C 2.368 179.252 176.870 0.024 0.000 1.103 268 L CA 1.437 56.332 54.840 0.091 0.000 0.769 268 L CB -0.335 41.730 42.059 0.010 0.000 0.908 268 L HN 0.674 nan 8.230 nan 0.000 0.438 269 E N -0.478 119.697 120.200 -0.041 0.000 2.147 269 E HA -0.280 4.070 4.350 -0.001 0.000 0.199 269 E C 1.756 178.111 176.600 -0.408 0.000 1.005 269 E CA 1.731 57.951 56.400 -0.300 0.000 0.810 269 E CB -0.064 29.309 29.700 -0.544 0.000 0.736 269 E HN 0.538 nan 8.360 nan 0.000 0.460 270 F N -0.496 119.501 119.950 0.078 0.000 2.714 270 F HA 0.217 4.743 4.527 -0.001 0.000 0.294 270 F C 0.402 176.235 175.800 0.054 0.000 1.120 270 F CA 0.020 58.055 58.000 0.059 0.000 1.398 270 F CB 0.769 39.807 39.000 0.063 0.000 1.120 270 F HN -0.154 nan 8.300 nan 0.000 0.589 271 D N -0.125 120.390 120.400 0.192 0.000 2.452 271 D HA 0.108 4.747 4.640 -0.001 0.000 0.226 271 D C 0.828 177.150 176.300 0.036 0.000 1.366 271 D CA -0.302 53.767 54.000 0.114 0.000 0.986 271 D CB 1.016 41.904 40.800 0.146 0.000 1.420 271 D HN 0.219 nan 8.370 nan 0.000 0.583 272 R N 2.617 123.070 120.500 -0.078 0.000 2.193 272 R HA -0.092 4.248 4.340 -0.001 0.000 0.229 272 R C 0.415 176.568 176.300 -0.245 0.000 1.110 272 R CA 1.028 57.008 56.100 -0.199 0.000 0.988 272 R CB -0.244 29.860 30.300 -0.326 0.000 0.871 272 R HN 0.364 nan 8.270 nan 0.000 0.458 273 H N 0.769 119.836 119.070 -0.005 0.000 2.526 273 H HA 0.314 4.870 4.556 -0.001 0.000 0.274 273 H C 0.470 175.769 175.328 -0.049 0.000 0.999 273 H CA 0.286 56.318 56.048 -0.027 0.000 1.157 273 H CB 0.109 29.856 29.762 -0.026 0.000 1.407 273 H HN 0.315 nan 8.280 nan 0.000 0.568 274 A N 1.387 124.231 122.820 0.040 0.000 2.531 274 A HA 0.047 4.366 4.320 -0.001 0.000 0.236 274 A C 0.350 177.875 177.584 -0.099 0.000 1.062 274 A CA 0.324 52.339 52.037 -0.038 0.000 0.760 274 A CB 0.231 19.250 19.000 0.033 0.000 0.995 274 A HN 0.368 nan 8.150 nan 0.000 0.501 275 D N 1.505 121.769 120.400 -0.226 0.000 2.896 275 D HA 0.472 5.112 4.640 -0.001 0.000 0.241 275 D C 0.862 176.980 176.300 -0.303 0.000 1.188 275 D CA 0.148 54.030 54.000 -0.196 0.000 0.879 275 D CB 1.987 42.702 40.800 -0.142 0.000 1.553 275 D HN 0.466 nan 8.370 nan 0.000 0.515 276 A N 3.817 126.548 122.820 -0.149 0.000 1.917 276 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 276 A C 1.988 179.540 177.584 -0.054 0.000 1.182 276 A CA 1.352 53.365 52.037 -0.041 0.000 0.633 276 A CB -0.396 18.629 19.000 0.041 0.000 0.819 276 A HN 0.630 nan 8.150 nan 0.000 0.448 277 L N -1.181 120.001 121.223 -0.068 0.000 2.084 277 L HA 0.121 4.460 4.340 -0.001 0.000 0.202 277 L C 2.774 179.596 176.870 -0.080 0.000 1.074 277 L CA 1.572 56.391 54.840 -0.035 0.000 0.757 277 L CB -0.450 41.606 42.059 -0.006 0.000 0.918 277 L HN 0.312 nan 8.230 nan 0.000 0.444 278 A N -0.257 122.485 122.820 -0.130 0.000 1.883 278 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 278 A C 1.861 179.328 177.584 -0.195 0.000 1.186 278 A CA 2.316 54.266 52.037 -0.147 0.000 0.624 278 A CB -1.039 17.875 19.000 -0.144 0.000 0.822 278 A HN 0.570 nan 8.150 nan 0.000 0.444 279 D N -0.750 119.430 120.400 -0.366 0.000 2.224 279 D HA -0.065 4.575 4.640 -0.001 0.000 0.205 279 D C 1.617 177.795 176.300 -0.204 0.000 0.965 279 D CA 1.200 54.910 54.000 -0.483 0.000 0.852 279 D CB -0.143 39.933 40.800 -1.207 0.000 0.947 279 D HN 0.520 nan 8.370 nan 0.000 0.494 280 D N 0.197 120.546 120.400 -0.085 0.000 2.084 280 D HA -0.113 4.527 4.640 -0.001 0.000 0.194 280 D C 1.869 178.250 176.300 0.134 0.000 0.990 280 D CA 0.903 55.038 54.000 0.225 0.000 0.826 280 D CB -0.140 40.779 40.800 0.198 0.000 0.971 280 D HN 0.152 nan 8.370 nan 0.000 0.453 281 L N -0.134 121.127 121.223 0.063 0.000 2.275 281 L HA -0.001 4.339 4.340 -0.001 0.000 0.215 281 L C 2.258 179.172 176.870 0.073 0.000 1.119 281 L CA 0.910 55.805 54.840 0.091 0.000 0.790 281 L CB -0.347 41.767 42.059 0.091 0.000 0.919 281 L HN 0.076 nan 8.230 nan 0.000 0.443 282 A N -0.729 122.089 122.820 -0.004 0.000 2.238 282 A HA 0.007 4.326 4.320 -0.001 0.000 0.208 282 A C 1.628 179.315 177.584 0.172 0.000 1.177 282 A CA 0.884 52.880 52.037 -0.068 0.000 0.804 282 A CB -0.176 18.706 19.000 -0.196 0.000 0.823 282 A HN 0.413 nan 8.150 nan 0.000 0.482 283 S N -1.049 114.754 115.700 0.171 0.000 2.809 283 S HA 0.347 4.817 4.470 -0.001 0.000 0.248 283 S C 0.750 175.433 174.600 0.137 0.000 1.071 283 S CA -0.310 58.001 58.200 0.185 0.000 1.059 283 S CB -0.651 62.690 63.200 0.235 0.000 0.923 283 S HN 0.296 nan 8.310 nan 0.000 0.516 284 L N 0.624 121.920 121.223 0.122 0.000 2.362 284 L HA 0.075 4.414 4.340 -0.001 0.000 0.219 284 L C 2.844 179.737 176.870 0.038 0.000 1.134 284 L CA 1.066 55.950 54.840 0.073 0.000 0.807 284 L CB -0.582 41.504 42.059 0.046 0.000 0.927 284 L HN 0.591 nan 8.230 nan 0.000 0.447 285 A N 0.289 123.131 122.820 0.037 0.000 1.978 285 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 285 A C 2.218 179.788 177.584 -0.024 0.000 1.170 285 A CA 1.639 53.676 52.037 -0.000 0.000 0.636 285 A CB -0.475 18.521 19.000 -0.006 0.000 0.810 285 A HN 0.353 nan 8.150 nan 0.000 0.448 286 L N -0.092 121.121 121.223 -0.017 0.000 2.179 286 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 286 L C 1.614 178.396 176.870 -0.148 0.000 1.096 286 L CA 2.023 56.817 54.840 -0.076 0.000 0.779 286 L CB -0.552 41.473 42.059 -0.056 0.000 0.922 286 L HN 0.357 nan 8.230 nan 0.000 0.443 287 D N -0.537 119.824 120.400 -0.064 0.000 2.123 287 D HA -0.238 4.401 4.640 -0.001 0.000 0.196 287 D C 2.096 178.357 176.300 -0.065 0.000 0.992 287 D CA 1.893 55.873 54.000 -0.034 0.000 0.833 287 D CB -0.010 40.856 40.800 0.110 0.000 0.954 287 D HN 0.441 nan 8.370 nan 0.000 0.455 288 M N 0.210 119.782 119.600 -0.048 0.000 2.099 288 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 288 M C 2.311 178.573 176.300 -0.063 0.000 1.067 288 M CA 0.991 56.265 55.300 -0.042 0.000 1.124 288 M CB -0.108 32.471 32.600 -0.034 0.000 1.353 288 M HN -0.146 nan 8.290 nan 0.000 0.410 289 R N 1.316 121.764 120.500 -0.087 0.000 2.083 289 R HA -0.090 4.249 4.340 -0.001 0.000 0.237 289 R C 1.737 177.969 176.300 -0.113 0.000 1.137 289 R CA 1.876 57.921 56.100 -0.092 0.000 0.951 289 R CB -1.052 29.187 30.300 -0.101 0.000 0.851 289 R HN 0.365 nan 8.270 nan 0.000 0.434 290 L N -0.216 120.872 121.223 -0.224 0.000 2.056 290 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 290 L C 2.520 179.351 176.870 -0.065 0.000 1.078 290 L CA 1.389 56.054 54.840 -0.291 0.000 0.749 290 L CB -0.613 40.917 42.059 -0.880 0.000 0.901 290 L HN 0.364 nan 8.230 nan 0.000 0.433 291 A N -0.236 122.555 122.820 -0.047 0.000 1.930 291 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 291 A C 2.125 179.726 177.584 0.028 0.000 1.175 291 A CA 1.497 53.566 52.037 0.055 0.000 0.627 291 A CB -0.387 18.649 19.000 0.059 0.000 0.815 291 A HN 0.448 nan 8.150 nan 0.000 0.443 292 E N -0.107 120.094 120.200 0.001 0.000 2.204 292 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 292 E C 0.452 177.057 176.600 0.010 0.000 0.989 292 E CA 0.963 57.362 56.400 -0.003 0.000 0.824 292 E CB -0.060 29.630 29.700 -0.016 0.000 0.756 292 E HN 0.485 nan 8.360 nan 0.000 0.477 293 D N -0.615 119.811 120.400 0.043 0.000 2.319 293 D HA 0.068 4.708 4.640 -0.001 0.000 0.230 293 D C 0.813 177.140 176.300 0.045 0.000 1.094 293 D CA 0.559 54.609 54.000 0.084 0.000 0.856 293 D CB 0.681 41.578 40.800 0.163 0.000 0.915 293 D HN 0.265 nan 8.370 nan 0.000 0.517 294 G N 0.555 109.353 108.800 -0.004 0.000 2.137 294 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.237 294 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.237 294 G C -0.233 174.524 174.900 -0.238 0.000 1.002 294 G CA -0.277 44.748 45.100 -0.124 0.000 0.702 294 G HN 0.314 nan 8.290 nan 0.000 0.515 295 Y N 0.109 120.432 120.300 0.040 0.000 2.420 295 Y HA 0.707 5.256 4.550 -0.001 0.000 0.334 295 Y C 0.672 176.701 175.900 0.216 0.000 1.094 295 Y CA -1.191 56.982 58.100 0.120 0.000 1.126 295 Y CB 1.434 39.975 38.460 0.134 0.000 1.217 295 Y HN 0.286 nan 8.280 nan 0.000 0.462 296 L N 1.031 122.428 121.223 0.291 0.000 2.354 296 L HA 0.685 5.024 4.340 -0.001 0.000 0.269 296 L C -0.761 176.015 176.870 -0.157 0.000 1.005 296 L CA -1.213 53.702 54.840 0.125 0.000 0.819 296 L CB 1.730 43.796 42.059 0.012 0.000 1.311 296 L HN 0.700 nan 8.230 nan 0.000 0.423 297 R N 1.933 122.242 120.500 -0.318 0.000 2.254 297 R HA 0.477 4.816 4.340 -0.001 0.000 0.318 297 R C 0.017 176.126 176.300 -0.319 0.000 1.031 297 R CA -0.279 55.450 56.100 -0.619 0.000 0.905 297 R CB 0.875 30.851 30.300 -0.540 0.000 1.050 297 R HN 0.804 nan 8.270 nan 0.000 0.456 298 R N 1.599 121.914 120.500 -0.308 0.000 2.596 298 R HA 0.141 4.481 4.340 -0.001 0.000 0.369 298 R C -0.605 175.617 176.300 -0.130 0.000 1.042 298 R CA -0.108 55.872 56.100 -0.200 0.000 1.120 298 R CB 1.068 31.208 30.300 -0.266 0.000 1.353 298 R HN 0.550 nan 8.270 nan 0.000 0.564 299 S N 1.414 117.026 115.700 -0.147 0.000 2.577 299 S HA 0.422 4.891 4.470 -0.001 0.000 0.294 299 S C -2.366 172.206 174.600 -0.047 0.000 1.161 299 S CA -1.665 56.483 58.200 -0.087 0.000 1.143 299 S CB 1.508 64.643 63.200 -0.108 0.000 0.991 299 S HN -0.062 nan 8.310 nan 0.000 0.475 300 P HA 0.303 nan 4.420 nan 0.000 0.277 300 P C -0.959 176.367 177.300 0.044 0.000 1.240 300 P CA -0.506 62.625 63.100 0.053 0.000 0.798 300 P CB 0.558 32.330 31.700 0.121 0.000 0.979 301 N N 1.364 120.096 118.700 0.053 0.000 2.446 301 N HA 0.239 4.979 4.740 -0.001 0.000 0.265 301 N C 0.849 176.412 175.510 0.088 0.000 0.975 301 N CA -0.522 52.557 53.050 0.048 0.000 0.928 301 N CB 0.408 38.913 38.487 0.029 0.000 1.160 301 N HN 0.243 nan 8.380 nan 0.000 0.495 302 L N 3.540 124.799 121.223 0.061 0.000 2.554 302 L HA 0.063 4.402 4.340 -0.001 0.000 0.226 302 L C 1.139 178.032 176.870 0.037 0.000 1.137 302 L CA 0.457 55.330 54.840 0.056 0.000 0.863 302 L CB -0.072 41.965 42.059 -0.037 0.000 0.985 302 L HN 0.668 nan 8.230 nan 0.000 0.451 303 L N -0.398 120.838 121.223 0.022 0.000 2.554 303 L HA 0.185 4.525 4.340 -0.001 0.000 0.225 303 L C 0.297 177.168 176.870 0.002 0.000 1.104 303 L CA 0.225 55.055 54.840 -0.016 0.000 0.866 303 L CB 0.485 42.526 42.059 -0.030 0.000 1.047 303 L HN 0.181 nan 8.230 nan 0.000 0.468 304 L N 0.449 121.685 121.223 0.022 0.000 2.446 304 L HA 0.698 5.037 4.340 -0.001 0.000 0.268 304 L C -0.107 176.680 176.870 -0.138 0.000 0.975 304 L CA -0.456 54.374 54.840 -0.018 0.000 0.848 304 L CB 1.435 43.504 42.059 0.017 0.000 1.225 304 L HN -0.096 nan 8.230 nan 0.000 0.410 305 A N 6.353 129.071 122.820 -0.171 0.000 2.477 305 A HA 0.602 4.921 4.320 -0.001 0.000 0.246 305 A C -2.423 174.888 177.584 -0.455 0.000 1.078 305 A CA -0.980 50.792 52.037 -0.442 0.000 0.770 305 A CB -0.423 18.483 19.000 -0.157 0.000 1.011 305 A HN 0.554 nan 8.150 nan 0.000 0.494 306 P HA 0.345 nan 4.420 nan 0.000 0.286 306 P C -0.136 177.015 177.300 -0.249 0.000 1.269 306 P CA 0.162 63.040 63.100 -0.371 0.000 0.787 306 P CB 1.374 32.844 31.700 -0.382 0.000 0.920 307 G N 1.848 110.551 108.800 -0.162 0.000 2.533 307 G HA2 0.604 4.563 3.960 -0.001 0.000 0.310 307 G HA3 0.604 4.563 3.960 -0.001 0.000 0.310 307 G C 0.055 174.873 174.900 -0.138 0.000 1.266 307 G CA -0.291 44.723 45.100 -0.142 0.000 0.967 307 G HN 0.807 nan 8.290 nan 0.000 0.493 308 G N 0.000 108.700 108.800 -0.166 0.000 5.446 308 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 308 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 308 G CA 0.000 44.990 45.100 -0.182 0.000 0.502 308 G HN 0.000 nan 8.290 nan 0.000 0.925