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 1f5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTPTIELICG HRSIRHFTDE PISEAQREAI INSARATSSS SFLQCSSIIR DATA SEQUENCE ITDKALREEL VTLTGGQKHV AQAAEFWVFC ADFNRHLQIC PDAQLGLAEQ DATA SEQUENCE LLLGVVDTAM MAQNALIAAE SLGLGGVYIG GLRNNIEAVT KLLKLPQHVL DATA SEQUENCE PLFGLCLGWP ADNPDLKPRL PASILVHENS YQPLDKGALA QYDEQLAEYY DATA SEQUENCE LTRGSNNRRD TWSDHIRRTI IKESRPFILD YLHKQGWATR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N -2.957 111.599 114.554 0.003 0.000 2.901 2 T HA 0.527 4.830 4.350 -0.078 0.000 0.293 2 T C -2.699 172.006 174.700 0.008 0.000 1.084 2 T CA -1.491 60.612 62.100 0.006 0.000 1.008 2 T CB 2.453 71.325 68.868 0.007 0.000 1.170 2 T HN -0.305 nan 8.240 nan 0.000 0.509 3 P HA -0.035 nan 4.420 nan 0.000 0.218 3 P C 1.506 178.814 177.300 0.015 0.000 1.148 3 P CA 1.127 64.236 63.100 0.014 0.000 0.822 3 P CB -0.108 31.602 31.700 0.016 0.000 0.784 4 T N -0.836 113.727 114.554 0.014 0.000 2.777 4 T HA -0.054 4.249 4.350 -0.078 0.000 0.266 4 T C 1.736 176.443 174.700 0.011 0.000 1.040 4 T CA 0.950 63.059 62.100 0.014 0.000 1.141 4 T CB -0.730 68.146 68.868 0.014 0.000 0.868 4 T HN 0.076 nan 8.240 nan 0.000 0.444 5 I N 0.964 121.539 120.570 0.008 0.000 2.315 5 I HA -0.114 4.009 4.170 -0.078 0.000 0.248 5 I C 2.646 178.766 176.117 0.005 0.000 1.117 5 I CA 1.075 62.377 61.300 0.004 0.000 1.404 5 I CB -0.299 37.701 38.000 0.000 0.000 1.071 5 I HN 0.247 nan 8.210 nan 0.000 0.419 6 E N 0.612 120.817 120.200 0.007 0.000 2.077 6 E HA -0.254 4.049 4.350 -0.078 0.000 0.193 6 E C 2.156 178.764 176.600 0.014 0.000 0.989 6 E CA 1.192 57.596 56.400 0.008 0.000 0.800 6 E CB -0.362 29.343 29.700 0.008 0.000 0.746 6 E HN 0.352 nan 8.360 nan 0.000 0.452 7 L N 1.373 122.606 121.223 0.017 0.000 1.989 7 L HA -0.168 4.125 4.340 -0.078 0.000 0.211 7 L C 2.307 179.196 176.870 0.031 0.000 1.071 7 L CA 1.543 56.398 54.840 0.024 0.000 0.749 7 L CB -0.494 41.579 42.059 0.024 0.000 0.890 7 L HN 0.030 nan 8.230 nan 0.000 0.431 8 I N -0.984 119.599 120.570 0.022 0.000 2.151 8 I HA -0.394 3.730 4.170 -0.078 0.000 0.243 8 I C 2.329 178.468 176.117 0.036 0.000 1.080 8 I CA 1.589 62.901 61.300 0.019 0.000 1.339 8 I CB -0.551 37.449 38.000 -0.000 0.000 1.039 8 I HN 0.390 nan 8.210 nan 0.000 0.409 9 C N 0.897 120.210 119.300 0.022 0.000 2.491 9 C HA 0.053 4.467 4.460 -0.078 0.000 0.277 9 C C 2.400 177.405 174.990 0.026 0.000 1.455 9 C CA 0.718 59.747 59.018 0.019 0.000 1.758 9 C CB -1.662 26.079 27.740 0.001 0.000 1.745 9 C HN 0.671 nan 8.230 nan 0.000 0.558 10 G N -1.292 107.529 108.800 0.034 0.000 3.088 10 G HA2 0.083 3.996 3.960 -0.078 0.000 0.217 10 G HA3 0.083 3.996 3.960 -0.078 0.000 0.217 10 G C 0.200 175.110 174.900 0.017 0.000 1.159 10 G CA -0.087 45.024 45.100 0.017 0.000 0.760 10 G HN 0.701 nan 8.290 nan 0.000 0.550 11 H N 0.834 119.886 119.070 -0.031 0.000 3.001 11 H HA 0.483 5.003 4.556 -0.060 0.000 0.334 11 H C -0.052 175.251 175.328 -0.041 0.000 1.034 11 H CA 0.369 56.394 56.048 -0.039 0.000 1.420 11 H CB 0.393 30.129 29.762 -0.043 0.000 1.405 11 H HN 0.073 nan 8.280 nan 0.000 0.593 12 R N 2.675 122.606 120.500 -0.948 0.000 2.651 12 R HA 0.314 4.608 4.340 -0.078 0.000 0.278 12 R C -0.953 174.884 176.300 -0.771 0.000 1.010 12 R CA -0.739 54.919 56.100 -0.736 0.000 0.896 12 R CB 2.017 32.134 30.300 -0.303 0.000 1.211 12 R HN 0.599 nan 8.270 nan 0.000 0.456 13 S N 2.989 118.411 115.700 -0.463 0.000 2.531 13 S HA 0.322 4.746 4.470 -0.078 0.000 0.279 13 S C -0.036 174.460 174.600 -0.174 0.000 1.305 13 S CA -0.231 57.862 58.200 -0.178 0.000 1.058 13 S CB 0.261 63.437 63.200 -0.040 0.000 0.899 13 S HN 0.256 nan 8.310 nan 0.000 0.493 14 I N 3.870 124.348 120.570 -0.154 0.000 2.354 14 I HA 0.372 4.495 4.170 -0.078 0.000 0.292 14 I C 0.984 176.853 176.117 -0.413 0.000 0.989 14 I CA -0.186 60.957 61.300 -0.261 0.000 1.188 14 I CB 1.391 39.237 38.000 -0.256 0.000 1.342 14 I HN 0.704 nan 8.210 nan 0.000 0.457 15 R N 3.819 124.020 120.500 -0.498 0.000 2.565 15 R HA 0.236 4.530 4.340 -0.078 0.000 0.347 15 R C -0.696 175.087 176.300 -0.862 0.000 1.010 15 R CA -0.297 55.389 56.100 -0.690 0.000 1.126 15 R CB 0.422 30.295 30.300 -0.712 0.000 1.331 15 R HN 0.588 nan 8.270 nan 0.000 0.552 16 H N -0.644 117.993 119.070 -0.722 0.000 2.782 16 H HA 0.383 4.893 4.556 -0.077 0.000 0.347 16 H C -1.173 173.749 175.328 -0.678 0.000 1.038 16 H CA -0.455 55.322 56.048 -0.452 0.000 1.255 16 H CB 1.028 30.657 29.762 -0.222 0.000 1.623 16 H HN -0.125 nan 8.280 nan 0.000 0.525 17 F N 0.162 120.182 119.950 0.116 0.000 2.593 17 F HA 0.484 4.963 4.527 -0.081 0.000 0.320 17 F C 0.822 176.692 175.800 0.116 0.000 1.060 17 F CA -1.019 57.043 58.000 0.102 0.000 0.940 17 F CB 1.731 40.769 39.000 0.063 0.000 1.268 17 F HN 0.476 nan 8.300 nan 0.000 0.475 18 T N -2.931 111.825 114.554 0.338 0.000 2.788 18 T HA 0.196 4.500 4.350 -0.078 0.000 0.280 18 T C 0.462 175.298 174.700 0.226 0.000 0.984 18 T CA -0.415 61.825 62.100 0.233 0.000 0.972 18 T CB 0.878 69.871 68.868 0.208 0.000 1.039 18 T HN 0.648 nan 8.240 nan 0.000 0.530 19 D N -1.195 119.300 120.400 0.158 0.000 2.328 19 D HA 0.003 4.597 4.640 -0.078 0.000 0.226 19 D C 0.499 176.879 176.300 0.134 0.000 1.066 19 D CA -0.317 53.761 54.000 0.131 0.000 0.861 19 D CB -0.514 40.340 40.800 0.091 0.000 0.912 19 D HN 0.905 nan 8.370 nan 0.000 0.521 20 E N 1.358 121.662 120.200 0.174 0.000 2.313 20 E HA 0.306 4.609 4.350 -0.078 0.000 0.276 20 E C -2.257 174.513 176.600 0.283 0.000 1.031 20 E CA -1.835 54.666 56.400 0.169 0.000 0.857 20 E CB 0.954 30.689 29.700 0.059 0.000 1.040 20 E HN -0.026 nan 8.360 nan 0.000 0.408 21 P HA 0.188 nan 4.420 nan 0.000 0.276 21 P C -0.429 177.067 177.300 0.327 0.000 1.261 21 P CA -0.425 62.802 63.100 0.210 0.000 0.800 21 P CB 0.911 32.692 31.700 0.136 0.000 1.066 22 I N 0.746 121.448 120.570 0.220 0.000 2.336 22 I HA 0.102 4.226 4.170 -0.078 0.000 0.292 22 I C 1.362 177.594 176.117 0.192 0.000 0.991 22 I CA -0.501 60.935 61.300 0.228 0.000 1.227 22 I CB 1.281 39.312 38.000 0.052 0.000 1.366 22 I HN 0.393 nan 8.210 nan 0.000 0.466 23 S N 5.111 120.936 115.700 0.209 0.000 2.580 23 S HA 0.078 4.501 4.470 -0.078 0.000 0.266 23 S C 1.049 175.722 174.600 0.122 0.000 1.354 23 S CA -0.434 57.854 58.200 0.146 0.000 1.008 23 S CB 1.097 64.378 63.200 0.134 0.000 0.898 23 S HN 0.575 nan 8.310 nan 0.000 0.555 24 E N 1.572 121.828 120.200 0.094 0.000 2.058 24 E HA -0.151 4.153 4.350 -0.078 0.000 0.194 24 E C 2.430 179.077 176.600 0.078 0.000 0.997 24 E CA 1.637 58.084 56.400 0.078 0.000 0.801 24 E CB -1.038 28.696 29.700 0.057 0.000 0.746 24 E HN 0.836 nan 8.360 nan 0.000 0.450 25 A N 1.312 124.177 122.820 0.076 0.000 1.902 25 A HA -0.240 4.034 4.320 -0.078 0.000 0.217 25 A C 2.152 179.789 177.584 0.088 0.000 1.181 25 A CA 1.629 53.709 52.037 0.072 0.000 0.623 25 A CB -0.521 18.519 19.000 0.067 0.000 0.818 25 A HN 0.236 nan 8.150 nan 0.000 0.443 26 Q N -1.121 118.746 119.800 0.111 0.000 2.079 26 Q HA -0.157 4.137 4.340 -0.078 0.000 0.200 26 Q C 2.386 178.460 176.000 0.123 0.000 0.974 26 Q CA 1.502 57.378 55.803 0.121 0.000 0.840 26 Q CB -0.193 28.638 28.738 0.155 0.000 0.898 26 Q HN 0.680 nan 8.270 nan 0.000 0.430 27 R N 1.028 121.613 120.500 0.141 0.000 2.096 27 R HA -0.191 4.103 4.340 -0.078 0.000 0.235 27 R C 2.091 178.476 176.300 0.142 0.000 1.127 27 R CA 1.508 57.725 56.100 0.195 0.000 0.968 27 R CB -0.016 30.407 30.300 0.206 0.000 0.861 27 R HN 0.285 nan 8.270 nan 0.000 0.440 28 E N -0.254 119.999 120.200 0.088 0.000 2.077 28 E HA -0.211 4.093 4.350 -0.078 0.000 0.193 28 E C 1.736 178.373 176.600 0.063 0.000 0.989 28 E CA 1.258 57.689 56.400 0.052 0.000 0.800 28 E CB -0.097 29.627 29.700 0.041 0.000 0.746 28 E HN 0.477 nan 8.360 nan 0.000 0.452 29 A N 0.901 123.768 122.820 0.079 0.000 1.902 29 A HA -0.152 4.121 4.320 -0.078 0.000 0.217 29 A C 2.133 179.775 177.584 0.096 0.000 1.181 29 A CA 1.254 53.338 52.037 0.078 0.000 0.623 29 A CB -0.534 18.513 19.000 0.077 0.000 0.818 29 A HN 0.317 nan 8.150 nan 0.000 0.443 30 I N -0.174 120.477 120.570 0.135 0.000 2.202 30 I HA -0.199 3.925 4.170 -0.078 0.000 0.242 30 I C 2.127 178.363 176.117 0.199 0.000 1.091 30 I CA 0.800 62.214 61.300 0.190 0.000 1.368 30 I CB -0.237 37.934 38.000 0.285 0.000 1.058 30 I HN 0.228 nan 8.210 nan 0.000 0.410 31 I N 0.965 121.620 120.570 0.141 0.000 2.315 31 I HA -0.242 3.881 4.170 -0.078 0.000 0.248 31 I C 2.120 178.258 176.117 0.034 0.000 1.117 31 I CA 1.474 62.789 61.300 0.025 0.000 1.404 31 I CB -1.386 36.552 38.000 -0.103 0.000 1.071 31 I HN 0.320 nan 8.210 nan 0.000 0.419 32 N N 0.773 119.499 118.700 0.045 0.000 2.166 32 N HA -0.110 4.583 4.740 -0.078 0.000 0.186 32 N C 2.018 177.564 175.510 0.059 0.000 1.019 32 N CA 1.186 54.260 53.050 0.041 0.000 0.856 32 N CB -0.205 38.306 38.487 0.040 0.000 0.993 32 N HN 0.214 nan 8.380 nan 0.000 0.426 33 S N 0.616 116.363 115.700 0.079 0.000 2.368 33 S HA -0.029 4.394 4.470 -0.078 0.000 0.224 33 S C 2.067 176.726 174.600 0.098 0.000 1.029 33 S CA 1.013 59.264 58.200 0.085 0.000 0.988 33 S CB -0.250 63.005 63.200 0.092 0.000 0.838 33 S HN 0.494 nan 8.310 nan 0.000 0.462 34 A N 2.063 124.958 122.820 0.125 0.000 1.902 34 A HA -0.110 4.163 4.320 -0.078 0.000 0.217 34 A C 2.130 179.772 177.584 0.098 0.000 1.181 34 A CA 1.291 53.417 52.037 0.149 0.000 0.623 34 A CB -0.478 18.643 19.000 0.202 0.000 0.818 34 A HN 0.422 nan 8.150 nan 0.000 0.443 35 R N -0.462 120.074 120.500 0.061 0.000 2.120 35 R HA -0.067 4.227 4.340 -0.078 0.000 0.234 35 R C 2.170 178.506 176.300 0.060 0.000 1.123 35 R CA 1.093 57.216 56.100 0.039 0.000 0.975 35 R CB -0.432 29.878 30.300 0.017 0.000 0.866 35 R HN 0.491 nan 8.270 nan 0.000 0.446 36 A N 0.820 123.681 122.820 0.068 0.000 2.209 36 A HA -0.006 4.267 4.320 -0.078 0.000 0.212 36 A C 0.627 178.259 177.584 0.080 0.000 1.158 36 A CA 0.496 52.577 52.037 0.073 0.000 0.742 36 A CB -0.302 18.735 19.000 0.062 0.000 0.790 36 A HN 0.161 nan 8.150 nan 0.000 0.472 37 T N 1.567 116.171 114.554 0.082 0.000 2.932 37 T HA 0.248 4.551 4.350 -0.078 0.000 0.312 37 T C 0.696 175.452 174.700 0.094 0.000 1.071 37 T CA -0.013 62.136 62.100 0.082 0.000 1.128 37 T CB 0.645 69.564 68.868 0.085 0.000 0.984 37 T HN 0.323 nan 8.240 nan 0.000 0.549 38 S N 1.766 117.518 115.700 0.087 0.000 2.569 38 S HA 0.279 4.702 4.470 -0.078 0.000 0.274 38 S C 0.447 175.116 174.600 0.115 0.000 1.353 38 S CA -0.500 57.762 58.200 0.103 0.000 1.023 38 S CB 0.605 63.852 63.200 0.078 0.000 0.876 38 S HN 0.736 nan 8.310 nan 0.000 0.540 39 S N 1.212 117.005 115.700 0.155 0.000 2.672 39 S HA 0.376 4.800 4.470 -0.078 0.000 0.291 39 S C -0.594 174.099 174.600 0.155 0.000 1.145 39 S CA -0.750 57.533 58.200 0.137 0.000 1.013 39 S CB 0.838 64.106 63.200 0.112 0.000 1.017 39 S HN 0.579 nan 8.310 nan 0.000 0.487 40 S N 3.534 119.303 115.700 0.115 0.000 2.546 40 S HA 0.130 4.553 4.470 -0.078 0.000 0.290 40 S C 0.892 175.573 174.600 0.135 0.000 1.262 40 S CA 0.280 58.549 58.200 0.116 0.000 1.083 40 S CB 0.290 63.556 63.200 0.109 0.000 0.859 40 S HN 1.082 nan 8.310 nan 0.000 0.495 41 S N 2.123 117.909 115.700 0.142 0.000 3.402 41 S HA -0.237 4.186 4.470 -0.078 0.000 0.329 41 S C 0.395 175.138 174.600 0.238 0.000 1.194 41 S CA 0.691 58.985 58.200 0.156 0.000 0.951 41 S CB -1.733 61.542 63.200 0.126 0.000 0.975 41 S HN 1.008 nan 8.310 nan 0.000 0.574 42 F N -1.046 118.930 119.950 0.044 0.000 3.079 42 F HA -0.295 4.183 4.527 -0.080 0.000 0.274 42 F C 0.833 176.662 175.800 0.048 0.000 0.940 42 F CA 0.886 58.908 58.000 0.037 0.000 0.932 42 F CB -1.384 37.633 39.000 0.027 0.000 0.891 42 F HN 0.449 nan 8.300 nan 0.000 0.722 43 L N 0.083 121.317 121.223 0.018 0.000 2.395 43 L HA -0.074 4.220 4.340 -0.078 0.000 0.218 43 L C 1.428 178.260 176.870 -0.063 0.000 1.130 43 L CA 0.906 55.759 54.840 0.022 0.000 0.826 43 L CB -0.367 41.713 42.059 0.035 0.000 0.941 43 L HN 0.324 nan 8.230 nan 0.000 0.451 44 Q N 0.307 119.988 119.800 -0.197 0.000 2.429 44 Q HA -0.249 4.044 4.340 -0.078 0.000 0.365 44 Q C 0.350 176.270 176.000 -0.133 0.000 1.384 44 Q CA 0.505 56.174 55.803 -0.222 0.000 1.089 44 Q CB -1.747 26.758 28.738 -0.388 0.000 1.264 44 Q HN 0.716 nan 8.270 nan 0.000 0.342 45 C N -1.351 117.882 119.300 -0.111 0.000 2.361 45 C HA 0.642 5.055 4.460 -0.078 0.000 0.336 45 C C 0.502 175.450 174.990 -0.071 0.000 1.406 45 C CA -0.673 58.252 59.018 -0.155 0.000 1.763 45 C CB -0.402 26.946 27.740 -0.653 0.000 2.761 45 C HN 0.382 nan 8.230 nan 0.000 0.566 46 S N 0.258 115.932 115.700 -0.042 0.000 2.568 46 S HA 0.826 5.249 4.470 -0.078 0.000 0.293 46 S C -0.432 174.137 174.600 -0.051 0.000 1.089 46 S CA -0.227 57.969 58.200 -0.007 0.000 0.945 46 S CB 1.982 65.205 63.200 0.038 0.000 1.077 46 S HN 0.582 nan 8.310 nan 0.000 0.485 47 S N 1.166 116.824 115.700 -0.069 0.000 2.540 47 S HA 0.613 5.036 4.470 -0.078 0.000 0.275 47 S C -1.238 173.211 174.600 -0.252 0.000 1.123 47 S CA -0.581 57.536 58.200 -0.138 0.000 0.907 47 S CB 0.871 64.019 63.200 -0.088 0.000 1.081 47 S HN 0.568 nan 8.310 nan 0.000 0.476 48 I N 3.396 123.748 120.570 -0.364 0.000 2.389 48 I HA 0.414 4.537 4.170 -0.078 0.000 0.288 48 I C -0.891 174.969 176.117 -0.429 0.000 0.999 48 I CA -0.724 60.226 61.300 -0.582 0.000 1.129 48 I CB 1.351 38.861 38.000 -0.818 0.000 1.288 48 I HN 0.411 nan 8.210 nan 0.000 0.444 49 I N 6.267 126.629 120.570 -0.346 0.000 2.291 49 I HA 0.299 4.423 4.170 -0.078 0.000 0.290 49 I C 0.369 176.369 176.117 -0.194 0.000 1.050 49 I CA -0.316 60.856 61.300 -0.213 0.000 1.245 49 I CB 0.694 38.627 38.000 -0.112 0.000 1.405 49 I HN 0.617 nan 8.210 nan 0.000 0.478 50 R N 6.887 127.260 120.500 -0.211 0.000 2.216 50 R HA 0.373 4.667 4.340 -0.078 0.000 0.332 50 R C -0.712 175.620 176.300 0.053 0.000 1.056 50 R CA -0.589 55.450 56.100 -0.103 0.000 0.901 50 R CB 0.671 30.828 30.300 -0.238 0.000 1.039 50 R HN 0.381 nan 8.270 nan 0.000 0.456 51 I N 6.103 126.781 120.570 0.180 0.000 2.291 51 I HA 0.070 4.193 4.170 -0.078 0.000 0.292 51 I C 1.354 177.571 176.117 0.166 0.000 1.064 51 I CA -0.003 61.406 61.300 0.181 0.000 1.269 51 I CB 0.719 38.896 38.000 0.296 0.000 1.418 51 I HN 0.757 nan 8.210 nan 0.000 0.485 52 T N -0.188 114.429 114.554 0.106 0.000 3.001 52 T HA 0.086 4.390 4.350 -0.078 0.000 0.251 52 T C 0.591 175.329 174.700 0.065 0.000 1.040 52 T CA -0.205 61.947 62.100 0.087 0.000 0.985 52 T CB 0.318 69.226 68.868 0.067 0.000 1.011 52 T HN 0.416 nan 8.240 nan 0.000 0.509 53 D N 1.772 122.208 120.400 0.059 0.000 2.339 53 D HA 0.184 4.778 4.640 -0.078 0.000 0.256 53 D C 1.023 177.346 176.300 0.039 0.000 1.214 53 D CA -0.067 53.958 54.000 0.043 0.000 0.877 53 D CB 1.595 42.417 40.800 0.037 0.000 1.111 53 D HN 0.140 nan 8.370 nan 0.000 0.478 54 K N 3.296 123.714 120.400 0.029 0.000 2.063 54 K HA -0.171 4.103 4.320 -0.078 0.000 0.208 54 K C 1.778 178.383 176.600 0.009 0.000 1.048 54 K CA 1.598 57.896 56.287 0.019 0.000 0.928 54 K CB -0.053 32.457 32.500 0.017 0.000 0.713 54 K HN 0.466 nan 8.250 nan 0.000 0.442 55 A N 0.190 123.016 122.820 0.011 0.000 1.933 55 A HA -0.123 4.150 4.320 -0.078 0.000 0.218 55 A C 1.964 179.550 177.584 0.004 0.000 1.175 55 A CA 1.216 53.256 52.037 0.005 0.000 0.628 55 A CB -0.530 18.475 19.000 0.008 0.000 0.814 55 A HN 0.264 nan 8.150 nan 0.000 0.444 56 L N -0.277 120.956 121.223 0.017 0.000 2.046 56 L HA -0.115 4.178 4.340 -0.078 0.000 0.208 56 L C 2.621 179.497 176.870 0.010 0.000 1.077 56 L CA 1.555 56.411 54.840 0.026 0.000 0.747 56 L CB -0.698 41.392 42.059 0.051 0.000 0.896 56 L HN 0.283 nan 8.230 nan 0.000 0.432 57 R N -0.253 120.248 120.500 0.001 0.000 2.083 57 R HA -0.138 4.155 4.340 -0.078 0.000 0.237 57 R C 2.035 178.275 176.300 -0.101 0.000 1.137 57 R CA 1.099 57.163 56.100 -0.060 0.000 0.951 57 R CB -0.710 29.563 30.300 -0.045 0.000 0.851 57 R HN 0.419 nan 8.270 nan 0.000 0.434 58 E N 0.600 120.764 120.200 -0.060 0.000 2.110 58 E HA -0.187 4.117 4.350 -0.078 0.000 0.193 58 E C 1.874 178.437 176.600 -0.061 0.000 0.988 58 E CA 0.945 57.308 56.400 -0.061 0.000 0.804 58 E CB -0.087 29.592 29.700 -0.035 0.000 0.745 58 E HN 0.279 nan 8.360 nan 0.000 0.458 59 E N 0.816 120.991 120.200 -0.042 0.000 2.150 59 E HA -0.065 4.239 4.350 -0.078 0.000 0.193 59 E C 2.069 178.641 176.600 -0.046 0.000 0.985 59 E CA 0.529 56.910 56.400 -0.033 0.000 0.814 59 E CB -0.229 29.463 29.700 -0.013 0.000 0.752 59 E HN 0.189 nan 8.360 nan 0.000 0.466 60 L N -0.656 120.527 121.223 -0.067 0.000 2.217 60 L HA -0.090 4.203 4.340 -0.078 0.000 0.211 60 L C 2.256 179.032 176.870 -0.157 0.000 1.107 60 L CA 0.374 55.159 54.840 -0.092 0.000 0.783 60 L CB -0.172 41.814 42.059 -0.122 0.000 0.919 60 L HN 0.073 nan 8.230 nan 0.000 0.442 61 V N -0.441 119.365 119.914 -0.180 0.000 2.295 61 V HA -0.297 3.776 4.120 -0.078 0.000 0.246 61 V C 2.528 178.551 176.094 -0.119 0.000 1.049 61 V CA 2.415 64.601 62.300 -0.189 0.000 1.024 61 V CB -0.670 31.056 31.823 -0.163 0.000 0.648 61 V HN 0.481 nan 8.190 nan 0.000 0.447 62 T N 0.375 114.880 114.554 -0.081 0.000 2.737 62 T HA -0.104 4.199 4.350 -0.078 0.000 0.265 62 T C 1.868 176.544 174.700 -0.040 0.000 1.038 62 T CA 1.443 63.511 62.100 -0.052 0.000 1.144 62 T CB -0.301 68.543 68.868 -0.039 0.000 0.866 62 T HN 0.295 nan 8.240 nan 0.000 0.434 63 L N 1.453 122.654 121.223 -0.037 0.000 2.191 63 L HA -0.052 4.241 4.340 -0.078 0.000 0.212 63 L C 2.581 179.449 176.870 -0.003 0.000 1.103 63 L CA 1.283 56.111 54.840 -0.019 0.000 0.769 63 L CB -0.906 41.148 42.059 -0.010 0.000 0.908 63 L HN 0.433 nan 8.230 nan 0.000 0.438 64 T N -3.551 110.994 114.554 -0.016 0.000 3.188 64 T HA 0.302 4.605 4.350 -0.078 0.000 0.250 64 T C 1.231 175.935 174.700 0.007 0.000 1.077 64 T CA 0.325 62.432 62.100 0.012 0.000 0.967 64 T CB 0.387 69.254 68.868 -0.002 0.000 1.006 64 T HN 0.451 nan 8.240 nan 0.000 0.552 65 G N 0.446 109.243 108.800 -0.005 0.000 2.130 65 G HA2 0.202 4.116 3.960 -0.078 0.000 0.216 65 G HA3 0.202 4.116 3.960 -0.078 0.000 0.216 65 G C 0.842 175.733 174.900 -0.016 0.000 0.999 65 G CA -0.030 45.072 45.100 0.004 0.000 0.686 65 G HN 1.748 nan 8.290 nan 0.000 0.515 66 G N -1.171 107.600 108.800 -0.048 0.000 2.171 66 G HA2 -0.192 3.721 3.960 -0.078 0.000 0.238 66 G HA3 -0.192 3.721 3.960 -0.078 0.000 0.238 66 G C 0.149 174.985 174.900 -0.105 0.000 1.039 66 G CA 0.653 45.715 45.100 -0.062 0.000 0.759 66 G HN 1.210 nan 8.290 nan 0.000 0.501 67 Q N -0.041 119.646 119.800 -0.187 0.000 2.423 67 Q HA 0.292 4.586 4.340 -0.078 0.000 0.235 67 Q C 1.424 177.095 176.000 -0.549 0.000 1.100 67 Q CA -0.273 55.281 55.803 -0.416 0.000 0.908 67 Q CB 0.603 29.042 28.738 -0.498 0.000 1.312 67 Q HN 0.471 nan 8.270 nan 0.000 0.497 68 K N 0.951 121.147 120.400 -0.340 0.000 2.209 68 K HA -0.195 4.079 4.320 -0.078 0.000 0.204 68 K C 1.280 177.770 176.600 -0.185 0.000 1.048 68 K CA 1.432 57.596 56.287 -0.206 0.000 0.940 68 K CB -0.066 32.393 32.500 -0.069 0.000 0.729 68 K HN 0.702 nan 8.250 nan 0.000 0.451 69 H N -0.858 118.188 119.070 -0.040 0.000 2.518 69 H HA -0.029 4.479 4.556 -0.080 0.000 0.289 69 H C 1.748 177.086 175.328 0.018 0.000 1.051 69 H CA 0.528 56.612 56.048 0.059 0.000 1.280 69 H CB -0.493 29.335 29.762 0.109 0.000 1.380 69 H HN -0.131 nan 8.280 nan 0.000 0.566 70 V N 0.713 120.456 119.914 -0.286 0.000 2.515 70 V HA -0.211 3.863 4.120 -0.078 0.000 0.250 70 V C 2.532 178.413 176.094 -0.357 0.000 1.058 70 V CA 1.717 63.727 62.300 -0.483 0.000 1.064 70 V CB -0.678 30.682 31.823 -0.772 0.000 0.675 70 V HN 0.774 nan 8.190 nan 0.000 0.461 71 A N -1.390 121.304 122.820 -0.209 0.000 1.997 71 A HA -0.068 4.205 4.320 -0.078 0.000 0.212 71 A C 2.158 179.724 177.584 -0.031 0.000 1.178 71 A CA 0.940 52.909 52.037 -0.113 0.000 0.698 71 A CB -0.230 18.715 19.000 -0.093 0.000 0.842 71 A HN 0.506 nan 8.150 nan 0.000 0.458 72 Q N 0.033 119.845 119.800 0.021 0.000 2.172 72 Q HA 0.119 4.412 4.340 -0.078 0.000 0.200 72 Q C 1.059 177.112 176.000 0.090 0.000 0.964 72 Q CA 0.574 56.439 55.803 0.104 0.000 0.855 72 Q CB -0.272 28.581 28.738 0.192 0.000 0.918 72 Q HN 0.590 nan 8.270 nan 0.000 0.444 73 A N 0.167 122.968 122.820 -0.032 0.000 2.520 73 A HA 0.278 4.551 4.320 -0.078 0.000 0.235 73 A C 1.145 178.579 177.584 -0.251 0.000 1.065 73 A CA 0.589 52.350 52.037 -0.460 0.000 0.764 73 A CB 0.201 18.803 19.000 -0.664 0.000 1.002 73 A HN 0.516 nan 8.150 nan 0.000 0.502 74 A N 1.419 124.066 122.820 -0.288 0.000 1.908 74 A HA 0.025 4.299 4.320 -0.078 0.000 0.218 74 A C 0.885 178.406 177.584 -0.105 0.000 1.181 74 A CA 1.422 53.388 52.037 -0.118 0.000 0.627 74 A CB -0.182 18.764 19.000 -0.090 0.000 0.818 74 A HN 0.784 nan 8.150 nan 0.000 0.445 75 E N -2.336 117.725 120.200 -0.232 0.000 2.317 75 E HA 0.560 4.864 4.350 -0.078 0.000 0.270 75 E C -1.950 174.525 176.600 -0.208 0.000 0.885 75 E CA -0.534 55.750 56.400 -0.193 0.000 0.760 75 E CB 1.849 31.321 29.700 -0.380 0.000 1.227 75 E HN 0.188 nan 8.360 nan 0.000 0.434 76 F N 2.982 122.832 119.950 -0.166 0.000 2.612 76 F HA 0.429 4.914 4.527 -0.069 0.000 0.332 76 F C -1.848 174.075 175.800 0.205 0.000 1.167 76 F CA -0.776 57.184 58.000 -0.067 0.000 0.970 76 F CB 0.774 39.775 39.000 0.001 0.000 1.234 76 F HN 0.292 nan 8.300 nan 0.000 0.453 77 W N 6.078 127.070 121.300 -0.514 0.000 2.606 77 W HA 0.666 5.269 4.660 -0.094 0.000 0.332 77 W C -1.234 174.938 176.519 -0.579 0.000 1.052 77 W CA -1.574 55.496 57.345 -0.457 0.000 1.223 77 W CB 1.466 30.744 29.460 -0.304 0.000 1.383 77 W HN 0.151 nan 8.180 nan 0.000 0.524 78 V N 4.340 124.095 119.914 -0.266 0.000 2.347 78 V HA 0.282 4.356 4.120 -0.078 0.000 0.280 78 V C -0.471 175.447 176.094 -0.292 0.000 1.021 78 V CA -0.760 61.404 62.300 -0.227 0.000 0.847 78 V CB 0.121 31.864 31.823 -0.133 0.000 0.990 78 V HN 0.201 nan 8.190 nan 0.000 0.444 79 F N 3.686 123.428 119.950 -0.347 0.000 2.420 79 F HA 0.507 5.024 4.527 -0.017 0.000 0.352 79 F C 0.586 176.143 175.800 -0.405 0.000 1.108 79 F CA -0.147 57.611 58.000 -0.404 0.000 1.162 79 F CB 0.896 39.522 39.000 -0.623 0.000 1.118 79 F HN 0.396 nan 8.300 nan 0.000 0.510 80 C N 2.401 121.628 119.300 -0.122 0.000 2.563 80 C HA 0.833 5.246 4.460 -0.078 0.000 0.314 80 C C 0.198 175.189 174.990 0.001 0.000 1.199 80 C CA -1.287 57.689 59.018 -0.070 0.000 1.564 80 C CB 0.968 28.695 27.740 -0.023 0.000 2.173 80 C HN 0.961 nan 8.230 nan 0.000 0.485 81 A N 1.532 124.362 122.820 0.017 0.000 2.354 81 A HA 0.611 4.885 4.320 -0.078 0.000 0.269 81 A C -0.502 177.285 177.584 0.339 0.000 1.109 81 A CA 0.277 52.394 52.037 0.133 0.000 0.800 81 A CB 0.282 19.283 19.000 0.002 0.000 1.045 81 A HN 0.881 nan 8.150 nan 0.000 0.489 82 D N 1.414 121.997 120.400 0.305 0.000 2.602 82 D HA 0.438 5.032 4.640 -0.078 0.000 0.245 82 D C -1.115 175.263 176.300 0.130 0.000 1.325 82 D CA -0.286 53.880 54.000 0.278 0.000 0.952 82 D CB 0.619 41.488 40.800 0.116 0.000 1.317 82 D HN 0.254 nan 8.370 nan 0.000 0.577 83 F N 2.156 122.228 119.950 0.202 0.000 2.682 83 F HA 0.213 4.689 4.527 -0.085 0.000 0.308 83 F C 2.044 177.905 175.800 0.102 0.000 1.093 83 F CA -0.369 57.679 58.000 0.081 0.000 1.244 83 F CB 0.280 39.116 39.000 -0.272 0.000 1.052 83 F HN 0.365 nan 8.300 nan 0.000 0.573 84 N N 1.369 120.215 118.700 0.244 0.000 2.188 84 N HA -0.176 4.517 4.740 -0.078 0.000 0.184 84 N C 2.215 177.772 175.510 0.077 0.000 1.018 84 N CA 0.940 54.081 53.050 0.152 0.000 0.858 84 N CB -0.029 38.557 38.487 0.166 0.000 0.989 84 N HN 0.291 nan 8.380 nan 0.000 0.426 85 R N 0.072 120.605 120.500 0.054 0.000 2.103 85 R HA -0.145 4.148 4.340 -0.078 0.000 0.242 85 R C 1.990 178.190 176.300 -0.168 0.000 1.142 85 R CA 1.561 57.599 56.100 -0.104 0.000 0.960 85 R CB -0.380 29.780 30.300 -0.234 0.000 0.858 85 R HN 0.497 nan 8.270 nan 0.000 0.439 86 H N -0.268 118.757 119.070 -0.075 0.000 2.423 86 H HA -0.111 4.397 4.556 -0.080 0.000 0.297 86 H C 2.101 177.399 175.328 -0.050 0.000 1.075 86 H CA 1.201 57.218 56.048 -0.051 0.000 1.342 86 H CB 0.035 29.800 29.762 0.005 0.000 1.395 86 H HN 0.211 nan 8.280 nan 0.000 0.530 87 L N 1.585 122.836 121.223 0.046 0.000 2.093 87 L HA -0.136 4.157 4.340 -0.078 0.000 0.208 87 L C 2.302 179.152 176.870 -0.032 0.000 1.085 87 L CA 1.342 56.154 54.840 -0.047 0.000 0.755 87 L CB -0.386 41.581 42.059 -0.154 0.000 0.904 87 L HN 0.106 nan 8.230 nan 0.000 0.435 88 Q N -0.630 119.154 119.800 -0.027 0.000 2.084 88 Q HA -0.178 4.115 4.340 -0.078 0.000 0.202 88 Q C 2.253 178.231 176.000 -0.038 0.000 0.978 88 Q CA 2.064 57.849 55.803 -0.031 0.000 0.844 88 Q CB -0.180 28.536 28.738 -0.038 0.000 0.898 88 Q HN 0.560 nan 8.270 nan 0.000 0.426 89 I N -0.803 119.736 120.570 -0.051 0.000 2.353 89 I HA -0.136 3.988 4.170 -0.078 0.000 0.248 89 I C 1.020 177.121 176.117 -0.027 0.000 1.119 89 I CA 0.245 61.515 61.300 -0.050 0.000 1.417 89 I CB 0.332 38.283 38.000 -0.082 0.000 1.078 89 I HN 0.166 nan 8.210 nan 0.000 0.421 90 C N 2.071 121.363 119.300 -0.015 0.000 2.814 90 C HA 0.383 4.796 4.460 -0.078 0.000 0.269 90 C C -1.427 173.552 174.990 -0.018 0.000 1.090 90 C CA -1.623 57.391 59.018 -0.007 0.000 1.492 90 C CB -0.033 27.714 27.740 0.012 0.000 1.825 90 C HN 0.080 nan 8.230 nan 0.000 0.442 91 P HA -0.093 nan 4.420 nan 0.000 0.218 91 P C 0.682 177.962 177.300 -0.034 0.000 1.146 91 P CA 1.537 64.620 63.100 -0.028 0.000 0.813 91 P CB 0.133 31.821 31.700 -0.021 0.000 0.778 92 D N -1.236 119.148 120.400 -0.027 0.000 2.319 92 D HA 0.140 4.733 4.640 -0.078 0.000 0.230 92 D C 0.654 176.932 176.300 -0.037 0.000 1.094 92 D CA 0.055 54.037 54.000 -0.029 0.000 0.856 92 D CB -0.508 40.281 40.800 -0.020 0.000 0.915 92 D HN 0.064 nan 8.370 nan 0.000 0.517 93 A N 0.855 123.648 122.820 -0.044 0.000 2.565 93 A HA -0.024 4.249 4.320 -0.078 0.000 0.237 93 A C 0.632 178.164 177.584 -0.087 0.000 1.053 93 A CA 0.205 52.210 52.037 -0.053 0.000 0.755 93 A CB 0.286 19.253 19.000 -0.055 0.000 0.980 93 A HN -0.050 nan 8.150 nan 0.000 0.506 94 Q N 1.905 121.656 119.800 -0.083 0.000 2.406 94 Q HA 0.492 4.785 4.340 -0.078 0.000 0.242 94 Q C -0.507 175.396 176.000 -0.161 0.000 1.036 94 Q CA 0.318 56.061 55.803 -0.101 0.000 0.904 94 Q CB 0.795 29.488 28.738 -0.076 0.000 1.244 94 Q HN 0.661 nan 8.270 nan 0.000 0.478 95 L N -1.051 120.057 121.223 -0.192 0.000 2.260 95 L HA 0.722 5.015 4.340 -0.078 0.000 0.265 95 L C 1.189 177.927 176.870 -0.219 0.000 1.015 95 L CA -0.775 53.898 54.840 -0.278 0.000 0.826 95 L CB 1.288 43.137 42.059 -0.351 0.000 1.373 95 L HN 0.747 nan 8.230 nan 0.000 0.450 96 G N 0.215 108.855 108.800 -0.268 0.000 2.199 96 G HA2 -0.245 3.669 3.960 -0.078 0.000 0.254 96 G HA3 -0.245 3.669 3.960 -0.078 0.000 0.254 96 G C -0.029 174.797 174.900 -0.124 0.000 0.982 96 G CA -0.246 44.749 45.100 -0.174 0.000 0.632 96 G HN 0.296 nan 8.290 nan 0.000 0.529 97 L N 0.827 121.954 121.223 -0.160 0.000 2.410 97 L HA 0.502 4.796 4.340 -0.078 0.000 0.273 97 L C 2.122 178.959 176.870 -0.055 0.000 1.152 97 L CA 0.147 54.926 54.840 -0.103 0.000 0.855 97 L CB 0.953 42.941 42.059 -0.120 0.000 1.129 97 L HN 0.252 nan 8.230 nan 0.000 0.463 98 A N 2.606 125.425 122.820 -0.001 0.000 1.948 98 A HA -0.245 4.028 4.320 -0.078 0.000 0.220 98 A C 2.136 179.744 177.584 0.040 0.000 1.177 98 A CA 1.877 53.942 52.037 0.047 0.000 0.636 98 A CB -0.414 18.612 19.000 0.043 0.000 0.815 98 A HN 0.915 nan 8.150 nan 0.000 0.449 99 E N 0.397 120.600 120.200 0.005 0.000 2.130 99 E HA -0.257 4.047 4.350 -0.078 0.000 0.196 99 E C 1.977 178.587 176.600 0.016 0.000 0.998 99 E CA 2.122 58.528 56.400 0.009 0.000 0.806 99 E CB -0.472 29.223 29.700 -0.008 0.000 0.738 99 E HN 0.746 nan 8.360 nan 0.000 0.459 100 Q N -0.603 119.159 119.800 -0.062 0.000 2.224 100 Q HA -0.070 4.223 4.340 -0.078 0.000 0.203 100 Q C 2.111 178.204 176.000 0.154 0.000 0.970 100 Q CA 1.041 56.753 55.803 -0.152 0.000 0.865 100 Q CB -0.133 28.182 28.738 -0.706 0.000 0.922 100 Q HN 0.319 nan 8.270 nan 0.000 0.445 101 L N 0.348 121.706 121.223 0.224 0.000 2.044 101 L HA -0.118 4.176 4.340 -0.078 0.000 0.205 101 L C 1.822 178.784 176.870 0.153 0.000 1.075 101 L CA 1.555 56.580 54.840 0.308 0.000 0.747 101 L CB -0.345 41.864 42.059 0.251 0.000 0.903 101 L HN 0.169 nan 8.230 nan 0.000 0.435 102 L N -1.024 120.267 121.223 0.112 0.000 2.017 102 L HA -0.235 4.059 4.340 -0.078 0.000 0.208 102 L C 2.595 179.528 176.870 0.105 0.000 1.073 102 L CA 1.679 56.567 54.840 0.080 0.000 0.745 102 L CB -0.751 41.344 42.059 0.059 0.000 0.894 102 L HN 0.363 nan 8.230 nan 0.000 0.432 103 L N -0.049 121.258 121.223 0.140 0.000 1.989 103 L HA -0.148 4.146 4.340 -0.078 0.000 0.211 103 L C 2.456 179.455 176.870 0.215 0.000 1.071 103 L CA 1.855 56.797 54.840 0.171 0.000 0.749 103 L CB -0.661 41.520 42.059 0.204 0.000 0.890 103 L HN 0.253 nan 8.230 nan 0.000 0.431 104 G N -1.120 107.884 108.800 0.339 0.000 2.422 104 G HA2 -0.206 3.707 3.960 -0.078 0.000 0.218 104 G HA3 -0.206 3.707 3.960 -0.078 0.000 0.218 104 G C 1.463 176.454 174.900 0.153 0.000 1.146 104 G CA 0.973 46.282 45.100 0.350 0.000 0.769 104 G HN 0.331 nan 8.290 nan 0.000 0.547 105 V N 0.291 120.258 119.914 0.087 0.000 2.379 105 V HA -0.122 3.952 4.120 -0.078 0.000 0.245 105 V C 2.965 179.097 176.094 0.063 0.000 1.044 105 V CA 1.184 63.504 62.300 0.034 0.000 1.036 105 V CB -0.196 31.625 31.823 -0.003 0.000 0.664 105 V HN 0.236 nan 8.190 nan 0.000 0.453 106 V N 0.500 120.455 119.914 0.068 0.000 2.233 106 V HA -0.303 3.770 4.120 -0.078 0.000 0.247 106 V C 2.313 178.447 176.094 0.066 0.000 1.050 106 V CA 2.501 64.835 62.300 0.058 0.000 1.010 106 V CB -0.748 31.110 31.823 0.059 0.000 0.637 106 V HN 0.536 nan 8.190 nan 0.000 0.444 107 D N -0.239 120.210 120.400 0.082 0.000 2.123 107 D HA -0.147 4.447 4.640 -0.078 0.000 0.196 107 D C 2.281 178.635 176.300 0.090 0.000 0.992 107 D CA 1.909 55.958 54.000 0.081 0.000 0.833 107 D CB -0.489 40.359 40.800 0.080 0.000 0.954 107 D HN 0.419 nan 8.370 nan 0.000 0.455 108 T N 0.111 114.726 114.554 0.102 0.000 2.777 108 T HA -0.068 4.236 4.350 -0.078 0.000 0.266 108 T C 1.993 176.786 174.700 0.154 0.000 1.040 108 T CA 1.325 63.507 62.100 0.137 0.000 1.141 108 T CB -0.308 68.622 68.868 0.104 0.000 0.868 108 T HN 0.195 nan 8.240 nan 0.000 0.444 109 A N 1.562 124.461 122.820 0.132 0.000 1.902 109 A HA -0.039 4.235 4.320 -0.078 0.000 0.217 109 A C 2.349 179.929 177.584 -0.007 0.000 1.181 109 A CA 1.430 53.520 52.037 0.089 0.000 0.623 109 A CB -0.679 18.329 19.000 0.014 0.000 0.818 109 A HN 0.438 nan 8.150 nan 0.000 0.443 110 M N -1.426 118.187 119.600 0.021 0.000 2.117 110 M HA -0.162 4.271 4.480 -0.078 0.000 0.262 110 M C 2.498 178.823 176.300 0.041 0.000 1.065 110 M CA 2.140 57.452 55.300 0.019 0.000 1.114 110 M CB -0.424 32.199 32.600 0.037 0.000 1.361 110 M HN 0.626 nan 8.290 nan 0.000 0.408 111 M N 0.336 119.986 119.600 0.083 0.000 2.108 111 M HA -0.197 4.236 4.480 -0.078 0.000 0.261 111 M C 2.241 178.615 176.300 0.123 0.000 1.066 111 M CA 2.100 57.483 55.300 0.138 0.000 1.107 111 M CB -0.198 32.532 32.600 0.215 0.000 1.356 111 M HN 0.283 nan 8.290 nan 0.000 0.406 112 A N -0.229 122.554 122.820 -0.063 0.000 1.902 112 A HA -0.256 4.017 4.320 -0.078 0.000 0.217 112 A C 1.927 179.489 177.584 -0.036 0.000 1.181 112 A CA 2.028 53.822 52.037 -0.406 0.000 0.623 112 A CB -0.880 17.753 19.000 -0.611 0.000 0.818 112 A HN 0.647 nan 8.150 nan 0.000 0.443 113 Q N 0.154 119.953 119.800 -0.002 0.000 2.119 113 Q HA -0.121 4.173 4.340 -0.078 0.000 0.201 113 Q C 1.818 177.842 176.000 0.041 0.000 0.972 113 Q CA 1.907 57.740 55.803 0.049 0.000 0.847 113 Q CB -0.421 28.310 28.738 -0.011 0.000 0.903 113 Q HN 0.609 nan 8.270 nan 0.000 0.433 114 N N -0.338 118.395 118.700 0.055 0.000 2.188 114 N HA -0.062 4.631 4.740 -0.078 0.000 0.184 114 N C 1.317 176.884 175.510 0.096 0.000 1.018 114 N CA 1.377 54.468 53.050 0.069 0.000 0.858 114 N CB -0.382 38.154 38.487 0.082 0.000 0.989 114 N HN 0.374 nan 8.380 nan 0.000 0.426 115 A N 0.429 123.339 122.820 0.151 0.000 1.898 115 A HA -0.083 4.190 4.320 -0.078 0.000 0.216 115 A C 2.161 179.814 177.584 0.116 0.000 1.181 115 A CA 0.966 53.136 52.037 0.223 0.000 0.620 115 A CB -0.731 18.541 19.000 0.453 0.000 0.819 115 A HN 0.287 nan 8.150 nan 0.000 0.442 116 L N -0.128 121.123 121.223 0.046 0.000 2.046 116 L HA -0.108 4.185 4.340 -0.078 0.000 0.208 116 L C 2.081 178.924 176.870 -0.045 0.000 1.077 116 L CA 1.586 56.388 54.840 -0.063 0.000 0.747 116 L CB -0.438 41.519 42.059 -0.171 0.000 0.896 116 L HN 0.322 nan 8.230 nan 0.000 0.432 117 I N 0.034 120.595 120.570 -0.015 0.000 2.226 117 I HA -0.240 3.883 4.170 -0.078 0.000 0.245 117 I C 2.677 178.799 176.117 0.009 0.000 1.100 117 I CA 1.413 62.709 61.300 -0.006 0.000 1.374 117 I CB -1.895 36.106 38.000 0.003 0.000 1.057 117 I HN 0.350 nan 8.210 nan 0.000 0.413 118 A N 1.008 123.845 122.820 0.029 0.000 1.883 118 A HA -0.162 4.111 4.320 -0.078 0.000 0.217 118 A C 2.605 180.196 177.584 0.012 0.000 1.186 118 A CA 2.274 54.334 52.037 0.038 0.000 0.624 118 A CB -0.910 18.133 19.000 0.072 0.000 0.822 118 A HN 0.413 nan 8.150 nan 0.000 0.444 119 A N -0.274 122.537 122.820 -0.015 0.000 1.883 119 A HA -0.213 4.061 4.320 -0.078 0.000 0.217 119 A C 1.918 179.443 177.584 -0.098 0.000 1.186 119 A CA 1.798 53.781 52.037 -0.089 0.000 0.624 119 A CB -0.651 18.256 19.000 -0.154 0.000 0.822 119 A HN 0.642 nan 8.150 nan 0.000 0.444 120 E N 0.106 120.271 120.200 -0.059 0.000 2.153 120 E HA -0.153 4.151 4.350 -0.078 0.000 0.194 120 E C 2.263 178.861 176.600 -0.003 0.000 0.988 120 E CA 1.303 57.685 56.400 -0.030 0.000 0.811 120 E CB -0.179 29.525 29.700 0.006 0.000 0.746 120 E HN 0.808 nan 8.360 nan 0.000 0.466 121 S N 0.518 116.223 115.700 0.007 0.000 2.447 121 S HA -0.069 4.354 4.470 -0.078 0.000 0.233 121 S C 1.840 176.467 174.600 0.045 0.000 1.006 121 S CA 0.581 58.798 58.200 0.028 0.000 0.957 121 S CB -0.179 63.040 63.200 0.031 0.000 0.773 121 S HN 0.195 nan 8.310 nan 0.000 0.507 122 L N 0.696 121.937 121.223 0.031 0.000 2.558 122 L HA 0.323 4.616 4.340 -0.078 0.000 0.225 122 L C 1.906 178.861 176.870 0.143 0.000 1.128 122 L CA 0.457 55.344 54.840 0.078 0.000 0.868 122 L CB -0.361 41.719 42.059 0.036 0.000 1.006 122 L HN 0.627 nan 8.230 nan 0.000 0.454 123 G N -0.074 108.772 108.800 0.078 0.000 2.176 123 G HA2 -0.227 3.687 3.960 -0.078 0.000 0.232 123 G HA3 -0.227 3.687 3.960 -0.078 0.000 0.232 123 G C 0.147 175.065 174.900 0.030 0.000 0.986 123 G CA -0.402 44.796 45.100 0.163 0.000 0.643 123 G HN 0.156 nan 8.290 nan 0.000 0.522 124 L N 0.691 121.759 121.223 -0.258 0.000 2.439 124 L HA 0.656 4.949 4.340 -0.078 0.000 0.261 124 L C 1.281 178.065 176.870 -0.144 0.000 1.153 124 L CA -0.046 54.535 54.840 -0.431 0.000 0.808 124 L CB 1.050 42.743 42.059 -0.610 0.000 1.126 124 L HN 0.209 nan 8.230 nan 0.000 0.460 125 G N -0.433 108.345 108.800 -0.037 0.000 2.441 125 G HA2 0.710 4.623 3.960 -0.078 0.000 0.334 125 G HA3 0.710 4.623 3.960 -0.078 0.000 0.334 125 G C -0.806 174.187 174.900 0.156 0.000 1.161 125 G CA -0.348 44.799 45.100 0.079 0.000 0.935 125 G HN 0.826 nan 8.290 nan 0.000 0.488 126 G N -2.147 106.714 108.800 0.102 0.000 2.677 126 G HA2 0.683 4.596 3.960 -0.078 0.000 0.291 126 G HA3 0.683 4.596 3.960 -0.078 0.000 0.291 126 G C -1.938 172.971 174.900 0.015 0.000 1.435 126 G CA -0.370 44.759 45.100 0.048 0.000 0.826 126 G HN 1.541 nan 8.290 nan 0.000 0.491 127 V N 0.261 120.162 119.914 -0.022 0.000 2.852 127 V HA 0.568 4.641 4.120 -0.078 0.000 0.300 127 V C -1.495 174.596 176.094 -0.006 0.000 1.205 127 V CA -1.001 61.276 62.300 -0.037 0.000 0.940 127 V CB 1.197 33.042 31.823 0.036 0.000 1.047 127 V HN 0.785 nan 8.190 nan 0.000 0.429 128 Y N 5.954 126.304 120.300 0.083 0.000 2.379 128 Y HA 0.500 5.046 4.550 -0.007 0.000 0.337 128 Y C 0.705 176.717 175.900 0.188 0.000 1.238 128 Y CA -0.532 57.615 58.100 0.078 0.000 1.405 128 Y CB 1.028 39.398 38.460 -0.150 0.000 1.310 128 Y HN 0.389 nan 8.280 nan 0.000 0.569 129 I N 2.515 123.373 120.570 0.481 0.000 2.595 129 I HA 0.133 4.256 4.170 -0.078 0.000 0.275 129 I C 0.934 177.276 176.117 0.376 0.000 1.092 129 I CA -0.193 61.361 61.300 0.423 0.000 1.145 129 I CB 0.531 38.852 38.000 0.536 0.000 1.276 129 I HN 0.943 nan 8.210 nan 0.000 0.497 130 G N 3.613 112.579 108.800 0.276 0.000 2.572 130 G HA2 -0.096 3.818 3.960 -0.078 0.000 0.216 130 G HA3 -0.096 3.818 3.960 -0.078 0.000 0.216 130 G C 1.406 176.418 174.900 0.187 0.000 1.133 130 G CA 0.635 45.871 45.100 0.226 0.000 0.791 130 G HN 0.650 nan 8.290 nan 0.000 0.538 131 G N 0.859 109.769 108.800 0.184 0.000 2.527 131 G HA2 -0.156 3.757 3.960 -0.078 0.000 0.219 131 G HA3 -0.156 3.757 3.960 -0.078 0.000 0.219 131 G C 1.590 176.571 174.900 0.136 0.000 1.117 131 G CA 0.666 45.851 45.100 0.143 0.000 0.759 131 G HN 0.393 nan 8.290 nan 0.000 0.556 132 L N 0.402 121.731 121.223 0.176 0.000 2.127 132 L HA -0.008 4.285 4.340 -0.078 0.000 0.211 132 L C 2.740 179.665 176.870 0.091 0.000 1.089 132 L CA 1.403 56.337 54.840 0.156 0.000 0.757 132 L CB -0.142 42.038 42.059 0.202 0.000 0.899 132 L HN 0.174 nan 8.230 nan 0.000 0.434 133 R N -0.929 119.631 120.500 0.099 0.000 2.307 133 R HA -0.000 4.293 4.340 -0.078 0.000 0.199 133 R C 1.575 177.980 176.300 0.175 0.000 1.000 133 R CA 0.384 56.535 56.100 0.083 0.000 1.023 133 R CB -0.431 29.909 30.300 0.068 0.000 0.908 133 R HN 0.441 nan 8.270 nan 0.000 0.473 134 N N 1.399 120.189 118.700 0.149 0.000 2.104 134 N HA -0.112 4.581 4.740 -0.078 0.000 0.190 134 N C 0.247 175.819 175.510 0.104 0.000 1.024 134 N CA 1.174 54.338 53.050 0.190 0.000 0.853 134 N CB -0.021 38.528 38.487 0.103 0.000 1.008 134 N HN 0.200 nan 8.380 nan 0.000 0.424 135 N N 0.291 118.973 118.700 -0.030 0.000 2.679 135 N HA 0.155 4.848 4.740 -0.078 0.000 0.302 135 N C 0.686 176.090 175.510 -0.176 0.000 1.941 135 N CA -0.079 52.862 53.050 -0.181 0.000 0.875 135 N CB 0.916 39.336 38.487 -0.113 0.000 1.278 135 N HN 0.152 nan 8.380 nan 0.000 0.490 136 I N 0.455 120.893 120.570 -0.220 0.000 2.264 136 I HA -0.296 3.827 4.170 -0.078 0.000 0.248 136 I C 2.325 178.246 176.117 -0.326 0.000 1.111 136 I CA 1.611 62.725 61.300 -0.309 0.000 1.382 136 I CB 0.461 38.145 38.000 -0.527 0.000 1.060 136 I HN 0.193 nan 8.210 nan 0.000 0.418 137 E N 1.087 121.111 120.200 -0.293 0.000 2.072 137 E HA -0.196 4.107 4.350 -0.078 0.000 0.191 137 E C 2.015 178.614 176.600 -0.001 0.000 0.985 137 E CA 1.649 58.041 56.400 -0.013 0.000 0.801 137 E CB -0.250 29.461 29.700 0.018 0.000 0.750 137 E HN 0.522 nan 8.360 nan 0.000 0.452 138 A N 0.066 122.847 122.820 -0.064 0.000 1.933 138 A HA -0.118 4.156 4.320 -0.078 0.000 0.218 138 A C 2.481 180.062 177.584 -0.004 0.000 1.175 138 A CA 1.570 53.587 52.037 -0.033 0.000 0.628 138 A CB -0.711 18.256 19.000 -0.056 0.000 0.814 138 A HN 0.210 nan 8.150 nan 0.000 0.444 139 V N -0.303 119.605 119.914 -0.009 0.000 2.358 139 V HA -0.209 3.865 4.120 -0.078 0.000 0.246 139 V C 2.738 178.863 176.094 0.052 0.000 1.047 139 V CA 2.410 64.726 62.300 0.026 0.000 1.035 139 V CB -1.169 30.671 31.823 0.029 0.000 0.658 139 V HN 0.608 nan 8.190 nan 0.000 0.452 140 T N -0.334 114.263 114.554 0.070 0.000 2.684 140 T HA -0.238 4.066 4.350 -0.078 0.000 0.267 140 T C 1.953 176.707 174.700 0.089 0.000 1.036 140 T CA 1.668 63.842 62.100 0.123 0.000 1.148 140 T CB -0.206 68.808 68.868 0.243 0.000 0.863 140 T HN 0.457 nan 8.240 nan 0.000 0.436 141 K N 0.361 120.803 120.400 0.071 0.000 2.057 141 K HA 0.036 4.310 4.320 -0.078 0.000 0.206 141 K C 2.212 178.835 176.600 0.039 0.000 1.050 141 K CA 0.786 57.103 56.287 0.049 0.000 0.935 141 K CB -0.351 32.171 32.500 0.036 0.000 0.715 141 K HN 0.130 nan 8.250 nan 0.000 0.439 142 L N 1.154 122.399 121.223 0.036 0.000 2.083 142 L HA -0.129 4.164 4.340 -0.078 0.000 0.209 142 L C 1.576 178.469 176.870 0.039 0.000 1.083 142 L CA 1.632 56.492 54.840 0.034 0.000 0.752 142 L CB -0.077 42.003 42.059 0.034 0.000 0.899 142 L HN 0.122 nan 8.230 nan 0.000 0.433 143 L N -0.584 120.667 121.223 0.047 0.000 2.592 143 L HA 0.066 4.360 4.340 -0.078 0.000 0.227 143 L C 0.576 177.467 176.870 0.035 0.000 1.127 143 L CA -0.019 54.846 54.840 0.043 0.000 0.884 143 L CB -0.400 41.688 42.059 0.047 0.000 1.065 143 L HN 0.235 nan 8.230 nan 0.000 0.457 144 K N 0.700 121.122 120.400 0.038 0.000 3.096 144 K HA -0.172 4.101 4.320 -0.078 0.000 0.266 144 K C -0.354 176.269 176.600 0.039 0.000 1.043 144 K CA 0.402 56.709 56.287 0.033 0.000 0.758 144 K CB -2.075 30.439 32.500 0.023 0.000 1.260 144 K HN 0.341 nan 8.250 nan 0.000 0.481 145 L N 2.103 123.359 121.223 0.056 0.000 2.360 145 L HA 0.261 4.554 4.340 -0.078 0.000 0.276 145 L C -0.820 176.091 176.870 0.068 0.000 1.121 145 L CA -1.679 53.203 54.840 0.070 0.000 0.845 145 L CB -0.100 42.020 42.059 0.100 0.000 1.143 145 L HN 0.039 nan 8.230 nan 0.000 0.452 146 P HA 0.150 nan 4.420 nan 0.000 0.289 146 P C -0.819 176.500 177.300 0.031 0.000 1.299 146 P CA -0.692 62.434 63.100 0.043 0.000 0.766 146 P CB 0.743 32.473 31.700 0.051 0.000 1.226 147 Q N -1.238 118.533 119.800 -0.049 0.000 2.492 147 Q HA 0.030 4.323 4.340 -0.078 0.000 0.238 147 Q C -0.064 175.819 176.000 -0.194 0.000 1.045 147 Q CA 0.247 55.908 55.803 -0.238 0.000 0.934 147 Q CB -0.191 28.237 28.738 -0.517 0.000 1.276 147 Q HN 0.604 nan 8.270 nan 0.000 0.521 148 H N -3.289 115.737 119.070 -0.074 0.000 3.109 148 H HA -0.136 4.372 4.556 -0.080 0.000 0.245 148 H C -1.137 174.305 175.328 0.190 0.000 1.187 148 H CA 0.220 56.133 56.048 -0.225 0.000 1.136 148 H CB -1.681 27.980 29.762 -0.169 0.000 1.243 148 H HN 0.157 nan 8.280 nan 0.000 0.328 149 V N 0.951 121.167 119.914 0.503 0.000 2.656 149 V HA 0.493 4.566 4.120 -0.078 0.000 0.307 149 V C -0.392 176.052 176.094 0.583 0.000 1.051 149 V CA -0.824 61.808 62.300 0.552 0.000 0.893 149 V CB 2.234 34.221 31.823 0.273 0.000 0.999 149 V HN 0.124 nan 8.190 nan 0.000 0.426 150 L N 7.588 129.003 121.223 0.321 0.000 2.415 150 L HA 0.682 4.976 4.340 -0.078 0.000 0.268 150 L C -2.652 174.196 176.870 -0.037 0.000 0.984 150 L CA -1.731 53.094 54.840 -0.024 0.000 0.853 150 L CB 2.294 43.888 42.059 -0.774 0.000 1.215 150 L HN 0.414 nan 8.230 nan 0.000 0.419 151 P HA 0.176 nan 4.420 nan 0.000 0.276 151 P C 0.066 177.323 177.300 -0.071 0.000 1.243 151 P CA -0.074 63.011 63.100 -0.026 0.000 0.768 151 P CB 1.437 33.153 31.700 0.026 0.000 0.856 152 L N 3.545 124.663 121.223 -0.175 0.000 2.362 152 L HA 0.258 4.552 4.340 -0.078 0.000 0.204 152 L C 0.625 177.518 176.870 0.037 0.000 1.060 152 L CA 0.738 55.506 54.840 -0.120 0.000 0.827 152 L CB -0.157 41.797 42.059 -0.175 0.000 1.027 152 L HN 0.389 nan 8.230 nan 0.000 0.474 153 F N -2.647 117.351 119.950 0.080 0.000 2.770 153 F HA 0.695 5.145 4.527 -0.128 0.000 0.313 153 F C -0.311 175.592 175.800 0.171 0.000 1.154 153 F CA -1.216 56.851 58.000 0.111 0.000 0.923 153 F CB 0.159 39.185 39.000 0.045 0.000 1.301 153 F HN -0.183 nan 8.300 nan 0.000 0.449 154 G N 0.158 109.216 108.800 0.430 0.000 2.521 154 G HA2 0.684 4.598 3.960 -0.078 0.000 0.323 154 G HA3 0.684 4.598 3.960 -0.078 0.000 0.323 154 G C -2.241 172.900 174.900 0.402 0.000 1.211 154 G CA -1.052 44.132 45.100 0.139 0.000 0.979 154 G HN 1.068 nan 8.290 nan 0.000 0.490 155 L N -0.167 121.121 121.223 0.108 0.000 2.482 155 L HA 0.525 4.818 4.340 -0.078 0.000 0.269 155 L C -0.702 176.166 176.870 -0.003 0.000 0.967 155 L CA -0.725 54.235 54.840 0.201 0.000 0.851 155 L CB 1.141 43.413 42.059 0.355 0.000 1.242 155 L HN 0.497 nan 8.230 nan 0.000 0.404 156 C N 5.474 124.839 119.300 0.107 0.000 2.435 156 C HA 0.703 5.117 4.460 -0.078 0.000 0.375 156 C C 0.020 174.822 174.990 -0.313 0.000 1.281 156 C CA -0.599 58.416 59.018 -0.004 0.000 1.963 156 C CB -0.064 27.784 27.740 0.180 0.000 2.490 156 C HN 0.712 nan 8.230 nan 0.000 0.557 157 L N 3.164 124.031 121.223 -0.593 0.000 2.422 157 L HA 0.892 5.186 4.340 -0.078 0.000 0.264 157 L C 0.263 176.654 176.870 -0.798 0.000 0.984 157 L CA -0.011 54.454 54.840 -0.625 0.000 0.819 157 L CB 2.063 43.722 42.059 -0.665 0.000 1.330 157 L HN 0.913 nan 8.230 nan 0.000 0.410 158 G N 0.607 109.020 108.800 -0.646 0.000 2.338 158 G HA2 0.295 4.208 3.960 -0.078 0.000 0.295 158 G HA3 0.295 4.208 3.960 -0.078 0.000 0.295 158 G C -2.495 172.324 174.900 -0.135 0.000 1.461 158 G CA -0.859 43.951 45.100 -0.483 0.000 0.817 158 G HN 0.414 nan 8.290 nan 0.000 0.556 159 W N 1.862 123.273 121.300 0.184 0.000 2.303 159 W HA 0.423 5.041 4.660 -0.069 0.000 0.318 159 W C -1.537 175.135 176.519 0.255 0.000 1.362 159 W CA -1.326 56.125 57.345 0.177 0.000 1.234 159 W CB 0.803 30.325 29.460 0.103 0.000 1.248 159 W HN 0.288 nan 8.180 nan 0.000 0.546 160 P HA 0.096 nan 4.420 nan 0.000 0.268 160 P C -0.269 177.091 177.300 0.101 0.000 1.204 160 P CA 0.257 63.435 63.100 0.131 0.000 0.768 160 P CB 1.335 33.077 31.700 0.071 0.000 0.842 161 A N 1.855 124.675 122.820 -0.001 0.000 2.806 161 A HA 0.395 4.668 4.320 -0.078 0.000 0.266 161 A C -0.469 177.081 177.584 -0.056 0.000 0.926 161 A CA -0.101 51.942 52.037 0.009 0.000 1.068 161 A CB -0.115 18.918 19.000 0.054 0.000 1.189 161 A HN 0.469 nan 8.150 nan 0.000 0.481 162 D N 0.723 121.075 120.400 -0.080 0.000 2.886 162 D HA 0.273 4.867 4.640 -0.078 0.000 0.216 162 D C -1.568 174.681 176.300 -0.085 0.000 1.256 162 D CA -0.244 53.691 54.000 -0.107 0.000 0.844 162 D CB 1.235 41.969 40.800 -0.109 0.000 1.669 162 D HN 0.188 nan 8.370 nan 0.000 0.513 163 N N 2.535 121.187 118.700 -0.079 0.000 2.733 163 N HA 0.332 5.026 4.740 -0.078 0.000 0.271 163 N C -2.714 172.760 175.510 -0.060 0.000 1.720 163 N CA -0.986 52.027 53.050 -0.061 0.000 0.803 163 N CB 0.715 39.175 38.487 -0.045 0.000 1.208 163 N HN 0.101 nan 8.380 nan 0.000 0.498 164 P HA 0.233 nan 4.420 nan 0.000 0.272 164 P C -0.234 177.048 177.300 -0.030 0.000 1.230 164 P CA 0.109 63.181 63.100 -0.047 0.000 0.788 164 P CB 0.842 32.508 31.700 -0.055 0.000 0.949 165 D N 0.251 120.656 120.400 0.009 0.000 2.354 165 D HA 0.199 4.792 4.640 -0.078 0.000 0.247 165 D C 0.349 176.673 176.300 0.040 0.000 1.138 165 D CA -0.233 53.788 54.000 0.034 0.000 0.958 165 D CB 0.540 41.388 40.800 0.079 0.000 1.144 165 D HN 0.209 nan 8.370 nan 0.000 0.458 166 L N 0.994 122.223 121.223 0.012 0.000 2.416 166 L HA 0.106 4.400 4.340 -0.078 0.000 0.272 166 L C 0.976 177.801 176.870 -0.075 0.000 1.161 166 L CA 0.119 54.936 54.840 -0.038 0.000 0.845 166 L CB 0.393 42.426 42.059 -0.043 0.000 1.119 166 L HN 0.088 nan 8.230 nan 0.000 0.464 167 K N 5.843 126.130 120.400 -0.188 0.000 2.264 167 K HA 0.322 4.596 4.320 -0.078 0.000 0.277 167 K C -2.188 174.185 176.600 -0.378 0.000 1.067 167 K CA -1.733 54.251 56.287 -0.507 0.000 0.900 167 K CB 0.998 33.237 32.500 -0.435 0.000 1.124 167 K HN 0.275 nan 8.250 nan 0.000 0.469 168 P HA -0.039 nan 4.420 nan 0.000 0.264 168 P C -0.836 176.426 177.300 -0.065 0.000 1.183 168 P CA 0.151 63.143 63.100 -0.180 0.000 0.763 168 P CB 0.578 32.179 31.700 -0.165 0.000 0.807 169 R N 2.120 122.581 120.500 -0.064 0.000 2.643 169 R HA 0.459 4.753 4.340 -0.078 0.000 0.272 169 R C 0.457 176.454 176.300 -0.505 0.000 0.995 169 R CA -1.454 54.524 56.100 -0.204 0.000 1.032 169 R CB 0.567 30.753 30.300 -0.189 0.000 1.126 169 R HN 0.525 nan 8.270 nan 0.000 0.505 170 L N 4.220 124.891 121.223 -0.921 0.000 2.543 170 L HA 0.004 4.297 4.340 -0.078 0.000 0.285 170 L C -1.405 175.093 176.870 -0.621 0.000 1.236 170 L CA -0.769 53.346 54.840 -1.208 0.000 0.871 170 L CB 0.034 41.549 42.059 -0.908 0.000 1.121 170 L HN 0.272 nan 8.230 nan 0.000 0.501 171 P HA 0.051 nan 4.420 nan 0.000 0.274 171 P C -0.050 177.110 177.300 -0.232 0.000 1.246 171 P CA -0.406 62.532 63.100 -0.269 0.000 0.795 171 P CB 0.985 32.572 31.700 -0.188 0.000 1.006 172 A N 1.839 124.559 122.820 -0.167 0.000 2.070 172 A HA -0.152 4.122 4.320 -0.078 0.000 0.220 172 A C 2.174 179.660 177.584 -0.164 0.000 1.159 172 A CA 1.934 53.884 52.037 -0.145 0.000 0.656 172 A CB -1.601 17.336 19.000 -0.104 0.000 0.800 172 A HN 0.674 nan 8.150 nan 0.000 0.453 173 S N -0.461 115.143 115.700 -0.159 0.000 2.442 173 S HA -0.048 4.376 4.470 -0.078 0.000 0.236 173 S C 1.636 176.099 174.600 -0.229 0.000 1.007 173 S CA 1.465 59.566 58.200 -0.164 0.000 0.965 173 S CB -0.461 62.665 63.200 -0.122 0.000 0.773 173 S HN 0.534 nan 8.310 nan 0.000 0.504 174 I N -0.312 120.110 120.570 -0.247 0.000 3.172 174 I HA 0.170 4.294 4.170 -0.078 0.000 0.278 174 I C 2.111 178.041 176.117 -0.312 0.000 1.174 174 I CA 0.210 61.343 61.300 -0.279 0.000 1.445 174 I CB -0.047 37.814 38.000 -0.230 0.000 1.175 174 I HN 0.249 nan 8.210 nan 0.000 0.447 175 L N 1.005 122.086 121.223 -0.237 0.000 2.072 175 L HA 0.076 4.370 4.340 -0.078 0.000 0.205 175 L C 0.755 177.572 176.870 -0.089 0.000 1.079 175 L CA 1.605 56.364 54.840 -0.136 0.000 0.752 175 L CB 0.021 42.004 42.059 -0.127 0.000 0.906 175 L HN -0.167 nan 8.230 nan 0.000 0.436 176 V N 1.276 121.092 119.914 -0.164 0.000 2.472 176 V HA 0.311 4.384 4.120 -0.078 0.000 0.290 176 V C -0.552 175.409 176.094 -0.221 0.000 1.037 176 V CA -0.697 61.554 62.300 -0.082 0.000 0.908 176 V CB 1.045 32.830 31.823 -0.064 0.000 0.985 176 V HN 0.226 nan 8.190 nan 0.000 0.454 177 H N 2.849 121.869 119.070 -0.083 0.000 2.529 177 H HA 0.408 4.916 4.556 -0.080 0.000 0.348 177 H C -0.659 174.638 175.328 -0.052 0.000 1.079 177 H CA -0.575 55.413 56.048 -0.099 0.000 1.198 177 H CB 2.547 32.224 29.762 -0.143 0.000 1.521 177 H HN 0.689 nan 8.280 nan 0.000 0.514 178 E N 3.137 123.368 120.200 0.052 0.000 2.152 178 E HA 0.020 4.324 4.350 -0.078 0.000 0.285 178 E C 0.053 176.678 176.600 0.043 0.000 1.043 178 E CA -0.217 56.204 56.400 0.034 0.000 0.839 178 E CB 0.266 29.969 29.700 0.006 0.000 1.069 178 E HN 0.643 nan 8.360 nan 0.000 0.399 179 N N 1.444 120.169 118.700 0.042 0.000 2.282 179 N HA -0.256 4.437 4.740 -0.078 0.000 0.222 179 N C -0.407 175.131 175.510 0.046 0.000 0.937 179 N CA 2.078 55.150 53.050 0.037 0.000 2.775 179 N CB -1.183 37.320 38.487 0.027 0.000 0.817 179 N HN 0.593 nan 8.380 nan 0.000 0.463 180 S N -1.545 114.191 115.700 0.060 0.000 2.595 180 S HA 0.543 4.967 4.470 -0.078 0.000 0.281 180 S C -0.828 173.831 174.600 0.097 0.000 1.117 180 S CA -0.888 57.356 58.200 0.074 0.000 0.873 180 S CB 2.360 65.599 63.200 0.066 0.000 1.108 180 S HN 0.248 nan 8.310 nan 0.000 0.477 181 Y N 2.181 122.461 120.300 -0.033 0.000 2.526 181 Y HA 0.298 4.799 4.550 -0.081 0.000 0.330 181 Y C 0.154 176.114 175.900 0.099 0.000 1.156 181 Y CA 0.720 58.767 58.100 -0.089 0.000 1.419 181 Y CB 0.506 38.867 38.460 -0.165 0.000 1.250 181 Y HN 0.576 nan 8.280 nan 0.000 0.540 182 Q N 7.384 127.080 119.800 -0.172 0.000 2.342 182 Q HA 0.416 4.710 4.340 -0.078 0.000 0.267 182 Q C -2.426 173.480 176.000 -0.156 0.000 1.038 182 Q CA -2.231 53.533 55.803 -0.065 0.000 0.832 182 Q CB 1.533 30.244 28.738 -0.046 0.000 1.323 182 Q HN 0.560 nan 8.270 nan 0.000 0.448 183 P HA 0.143 nan 4.420 nan 0.000 0.273 183 P C -0.228 177.075 177.300 0.004 0.000 1.250 183 P CA -0.462 62.678 63.100 0.067 0.000 0.793 183 P CB 0.549 32.298 31.700 0.083 0.000 1.011 184 L N 1.126 122.375 121.223 0.043 0.000 2.499 184 L HA 0.009 4.303 4.340 -0.078 0.000 0.273 184 L C 0.774 177.649 176.870 0.008 0.000 1.195 184 L CA 0.224 55.078 54.840 0.022 0.000 0.882 184 L CB -0.243 41.862 42.059 0.077 0.000 1.133 184 L HN 0.419 nan 8.230 nan 0.000 0.483 185 D N 3.131 123.518 120.400 -0.020 0.000 2.325 185 D HA 0.036 4.630 4.640 -0.078 0.000 0.251 185 D C 0.949 177.258 176.300 0.014 0.000 1.196 185 D CA -0.352 53.640 54.000 -0.014 0.000 0.866 185 D CB 0.884 41.660 40.800 -0.040 0.000 1.101 185 D HN 0.260 nan 8.370 nan 0.000 0.476 186 K N 2.972 123.387 120.400 0.024 0.000 2.044 186 K HA -0.136 4.137 4.320 -0.078 0.000 0.210 186 K C 1.943 178.567 176.600 0.040 0.000 1.049 186 K CA 1.401 57.711 56.287 0.039 0.000 0.927 186 K CB -0.682 31.837 32.500 0.032 0.000 0.713 186 K HN 0.639 nan 8.250 nan 0.000 0.443 187 G N 0.993 109.808 108.800 0.025 0.000 2.418 187 G HA2 -0.216 3.697 3.960 -0.078 0.000 0.217 187 G HA3 -0.216 3.697 3.960 -0.078 0.000 0.217 187 G C 1.741 176.659 174.900 0.030 0.000 1.158 187 G CA 1.252 46.367 45.100 0.024 0.000 0.771 187 G HN 0.398 nan 8.290 nan 0.000 0.545 188 A N 0.392 123.223 122.820 0.018 0.000 1.902 188 A HA 0.056 4.329 4.320 -0.078 0.000 0.217 188 A C 2.358 179.980 177.584 0.063 0.000 1.181 188 A CA 1.716 53.761 52.037 0.014 0.000 0.623 188 A CB -0.465 18.517 19.000 -0.030 0.000 0.818 188 A HN 0.444 nan 8.150 nan 0.000 0.443 189 L N -0.315 120.957 121.223 0.082 0.000 2.056 189 L HA 0.002 4.296 4.340 -0.078 0.000 0.207 189 L C 2.663 179.638 176.870 0.176 0.000 1.078 189 L CA 2.064 57.002 54.840 0.164 0.000 0.749 189 L CB -0.835 41.324 42.059 0.167 0.000 0.901 189 L HN 0.343 nan 8.230 nan 0.000 0.433 190 A N -0.199 122.689 122.820 0.113 0.000 1.883 190 A HA -0.309 3.965 4.320 -0.078 0.000 0.217 190 A C 2.207 179.840 177.584 0.081 0.000 1.186 190 A CA 2.027 54.118 52.037 0.090 0.000 0.624 190 A CB -0.808 18.228 19.000 0.060 0.000 0.822 190 A HN 0.754 nan 8.150 nan 0.000 0.444 191 Q N -2.475 117.371 119.800 0.076 0.000 2.230 191 Q HA -0.171 4.123 4.340 -0.078 0.000 0.202 191 Q C 1.903 177.949 176.000 0.076 0.000 0.963 191 Q CA 1.692 57.531 55.803 0.059 0.000 0.866 191 Q CB -0.575 28.189 28.738 0.044 0.000 0.931 191 Q HN 0.670 nan 8.270 nan 0.000 0.452 192 Y N 1.745 122.043 120.300 -0.004 0.000 2.220 192 Y HA -0.123 4.382 4.550 -0.076 0.000 0.291 192 Y C 1.492 177.406 175.900 0.023 0.000 1.129 192 Y CA 1.703 59.786 58.100 -0.028 0.000 1.161 192 Y CB -0.187 38.230 38.460 -0.070 0.000 0.997 192 Y HN 0.131 nan 8.280 nan 0.000 0.522 193 D N 0.105 120.498 120.400 -0.011 0.000 2.178 193 D HA -0.173 4.420 4.640 -0.078 0.000 0.201 193 D C 1.987 178.252 176.300 -0.058 0.000 0.980 193 D CA 1.531 55.518 54.000 -0.021 0.000 0.842 193 D CB -0.109 40.767 40.800 0.126 0.000 0.948 193 D HN 0.478 nan 8.370 nan 0.000 0.472 194 E N 1.031 121.209 120.200 -0.036 0.000 2.107 194 E HA -0.166 4.138 4.350 -0.078 0.000 0.191 194 E C 2.074 178.635 176.600 -0.065 0.000 0.982 194 E CA 1.238 57.623 56.400 -0.024 0.000 0.809 194 E CB -0.241 29.459 29.700 -0.001 0.000 0.756 194 E HN 0.451 nan 8.360 nan 0.000 0.459 195 Q N -0.353 119.373 119.800 -0.122 0.000 2.172 195 Q HA -0.114 4.179 4.340 -0.078 0.000 0.200 195 Q C 2.045 177.923 176.000 -0.202 0.000 0.964 195 Q CA 1.192 56.914 55.803 -0.134 0.000 0.855 195 Q CB -0.318 28.352 28.738 -0.113 0.000 0.918 195 Q HN 0.324 nan 8.270 nan 0.000 0.444 196 L N 0.880 121.883 121.223 -0.367 0.000 2.240 196 L HA 0.162 4.456 4.340 -0.078 0.000 0.211 196 L C 2.316 179.080 176.870 -0.176 0.000 1.106 196 L CA 1.399 55.989 54.840 -0.416 0.000 0.793 196 L CB -0.478 41.217 42.059 -0.605 0.000 0.927 196 L HN 0.293 nan 8.230 nan 0.000 0.446 197 A N -0.709 122.096 122.820 -0.026 0.000 1.933 197 A HA -0.213 4.060 4.320 -0.078 0.000 0.218 197 A C 2.151 179.781 177.584 0.077 0.000 1.175 197 A CA 1.783 53.886 52.037 0.110 0.000 0.628 197 A CB -0.460 18.585 19.000 0.074 0.000 0.814 197 A HN 0.555 nan 8.150 nan 0.000 0.444 198 E N -1.685 118.525 120.200 0.017 0.000 2.072 198 E HA -0.191 4.113 4.350 -0.078 0.000 0.191 198 E C 1.868 178.476 176.600 0.013 0.000 0.985 198 E CA 1.420 57.827 56.400 0.012 0.000 0.801 198 E CB -0.337 29.361 29.700 -0.003 0.000 0.750 198 E HN 0.803 nan 8.360 nan 0.000 0.452 199 Y N 0.156 120.368 120.300 -0.147 0.000 2.145 199 Y HA -0.302 4.203 4.550 -0.075 0.000 0.286 199 Y C 1.754 177.595 175.900 -0.098 0.000 1.145 199 Y CA 1.589 59.580 58.100 -0.182 0.000 1.148 199 Y CB -0.205 38.052 38.460 -0.339 0.000 0.981 199 Y HN 0.034 nan 8.280 nan 0.000 0.507 200 Y N -0.517 119.792 120.300 0.016 0.000 2.314 200 Y HA -0.193 4.310 4.550 -0.079 0.000 0.293 200 Y C 2.546 178.384 175.900 -0.104 0.000 1.129 200 Y CA 0.677 58.735 58.100 -0.069 0.000 1.201 200 Y CB -0.847 37.647 38.460 0.057 0.000 0.999 200 Y HN 0.210 nan 8.280 nan 0.000 0.541 201 L N 0.366 121.643 121.223 0.090 0.000 2.043 201 L HA -0.222 4.071 4.340 -0.078 0.000 0.212 201 L C 2.119 178.975 176.870 -0.023 0.000 1.075 201 L CA 2.790 57.648 54.840 0.030 0.000 0.752 201 L CB -1.317 40.755 42.059 0.022 0.000 0.891 201 L HN 0.433 nan 8.230 nan 0.000 0.432 202 T N -3.322 111.189 114.554 -0.071 0.000 3.113 202 T HA -0.068 4.236 4.350 -0.078 0.000 0.263 202 T C 1.550 176.184 174.700 -0.110 0.000 1.143 202 T CA 0.345 62.389 62.100 -0.094 0.000 1.090 202 T CB -0.235 68.559 68.868 -0.123 0.000 0.922 202 T HN 0.404 nan 8.240 nan 0.000 0.521 203 R N 0.791 121.222 120.500 -0.114 0.000 2.472 203 R HA 0.362 4.656 4.340 -0.078 0.000 0.279 203 R C 1.001 177.276 176.300 -0.043 0.000 0.953 203 R CA -0.117 55.925 56.100 -0.096 0.000 1.088 203 R CB 0.793 31.012 30.300 -0.134 0.000 1.197 203 R HN 0.420 nan 8.270 nan 0.000 0.536 204 G N 0.192 108.974 108.800 -0.029 0.000 2.491 204 G HA2 0.272 4.186 3.960 -0.078 0.000 0.327 204 G HA3 0.272 4.186 3.960 -0.078 0.000 0.327 204 G C 0.632 175.520 174.900 -0.021 0.000 1.189 204 G CA -0.349 44.739 45.100 -0.020 0.000 0.956 204 G HN 0.082 nan 8.290 nan 0.000 0.491 205 S N -1.039 114.651 115.700 -0.018 0.000 2.641 205 S HA 0.138 4.561 4.470 -0.078 0.000 0.239 205 S C 0.598 175.191 174.600 -0.013 0.000 1.081 205 S CA -0.203 57.987 58.200 -0.016 0.000 0.904 205 S CB 0.265 63.456 63.200 -0.015 0.000 0.803 205 S HN 0.392 nan 8.310 nan 0.000 0.510 206 N N 3.196 121.889 118.700 -0.012 0.000 2.817 206 N HA 0.310 5.004 4.740 -0.078 0.000 0.234 206 N C -1.483 174.022 175.510 -0.007 0.000 1.066 206 N CA -0.250 52.795 53.050 -0.009 0.000 0.926 206 N CB 0.599 39.080 38.487 -0.009 0.000 1.176 206 N HN 0.240 nan 8.380 nan 0.000 0.506 207 N N 2.908 121.605 118.700 -0.005 0.000 2.348 207 N HA -0.093 4.601 4.740 -0.078 0.000 0.286 207 N C -0.011 175.500 175.510 0.002 0.000 1.371 207 N CA 0.763 53.813 53.050 -0.001 0.000 0.966 207 N CB 0.089 38.575 38.487 -0.002 0.000 1.356 207 N HN 0.504 nan 8.380 nan 0.000 0.490 208 R N 0.589 121.092 120.500 0.005 0.000 2.668 208 R HA 0.405 4.699 4.340 -0.078 0.000 0.272 208 R C -0.464 175.847 176.300 0.018 0.000 1.019 208 R CA -1.008 55.097 56.100 0.008 0.000 0.894 208 R CB 1.857 32.159 30.300 0.003 0.000 1.228 208 R HN 0.226 nan 8.270 nan 0.000 0.460 209 R N 1.234 121.749 120.500 0.024 0.000 2.583 209 R HA -0.082 4.211 4.340 -0.078 0.000 0.274 209 R C -0.993 175.335 176.300 0.046 0.000 0.998 209 R CA 0.921 57.046 56.100 0.041 0.000 1.081 209 R CB 0.326 30.648 30.300 0.038 0.000 0.940 209 R HN 0.721 nan 8.270 nan 0.000 0.413 210 D N 2.862 123.313 120.400 0.085 0.000 2.323 210 D HA 0.117 4.710 4.640 -0.078 0.000 0.242 210 D C -0.700 175.734 176.300 0.224 0.000 1.347 210 D CA -0.272 53.775 54.000 0.079 0.000 0.988 210 D CB 1.108 41.895 40.800 -0.021 0.000 1.314 210 D HN 0.592 nan 8.370 nan 0.000 0.564 211 T N -0.546 114.124 114.554 0.193 0.000 2.810 211 T HA 0.191 4.494 4.350 -0.078 0.000 0.277 211 T C 1.032 175.961 174.700 0.381 0.000 0.973 211 T CA -0.612 61.647 62.100 0.264 0.000 0.949 211 T CB 0.900 69.870 68.868 0.169 0.000 1.075 211 T HN 0.431 nan 8.240 nan 0.000 0.537 212 W N 0.597 122.022 121.300 0.208 0.000 2.388 212 W HA 0.013 4.624 4.660 -0.082 0.000 0.294 212 W C 2.537 179.211 176.519 0.259 0.000 1.212 212 W CA 1.431 58.952 57.345 0.295 0.000 1.271 212 W CB -0.838 28.776 29.460 0.256 0.000 1.126 212 W HN 0.683 nan 8.180 nan 0.000 0.535 213 S N 0.519 116.312 115.700 0.155 0.000 2.370 213 S HA -0.219 4.205 4.470 -0.078 0.000 0.226 213 S C 1.350 175.880 174.600 -0.118 0.000 1.033 213 S CA 1.741 59.903 58.200 -0.063 0.000 1.011 213 S CB -0.545 62.698 63.200 0.070 0.000 0.852 213 S HN 0.285 nan 8.310 nan 0.000 0.457 214 D N 0.229 120.621 120.400 -0.013 0.000 2.117 214 D HA -0.126 4.467 4.640 -0.078 0.000 0.197 214 D C 1.782 178.038 176.300 -0.074 0.000 0.987 214 D CA 1.323 55.304 54.000 -0.032 0.000 0.829 214 D CB -0.500 40.306 40.800 0.010 0.000 0.961 214 D HN 0.538 nan 8.370 nan 0.000 0.460 215 H N 0.992 119.973 119.070 -0.147 0.000 2.321 215 H HA -0.086 4.422 4.556 -0.080 0.000 0.300 215 H C 1.994 177.177 175.328 -0.243 0.000 1.087 215 H CA 1.272 57.216 56.048 -0.174 0.000 1.319 215 H CB -0.271 29.436 29.762 -0.090 0.000 1.379 215 H HN -0.024 nan 8.280 nan 0.000 0.501 216 I N 0.908 121.092 120.570 -0.644 0.000 2.226 216 I HA -0.211 3.913 4.170 -0.078 0.000 0.245 216 I C 2.451 178.323 176.117 -0.408 0.000 1.100 216 I CA 1.304 62.195 61.300 -0.681 0.000 1.374 216 I CB -0.981 36.542 38.000 -0.794 0.000 1.057 216 I HN 0.374 nan 8.210 nan 0.000 0.413 217 R N 0.684 121.012 120.500 -0.288 0.000 2.081 217 R HA -0.159 4.135 4.340 -0.078 0.000 0.235 217 R C 2.315 178.518 176.300 -0.162 0.000 1.131 217 R CA 1.465 57.456 56.100 -0.182 0.000 0.960 217 R CB -0.358 29.869 30.300 -0.121 0.000 0.856 217 R HN 0.496 nan 8.270 nan 0.000 0.436 218 R N -0.149 120.249 120.500 -0.171 0.000 2.193 218 R HA 0.053 4.346 4.340 -0.078 0.000 0.213 218 R C 1.250 177.461 176.300 -0.149 0.000 1.055 218 R CA 1.397 57.420 56.100 -0.129 0.000 0.995 218 R CB -0.121 30.124 30.300 -0.093 0.000 0.893 218 R HN -0.049 nan 8.270 nan 0.000 0.459 219 T N 0.940 115.347 114.554 -0.246 0.000 3.010 219 T HA 0.083 4.387 4.350 -0.078 0.000 0.252 219 T C 1.438 176.035 174.700 -0.171 0.000 1.047 219 T CA 0.384 62.347 62.100 -0.229 0.000 1.140 219 T CB 0.029 68.659 68.868 -0.397 0.000 0.885 219 T HN 0.060 nan 8.240 nan 0.000 0.464 220 I N 2.243 122.700 120.570 -0.188 0.000 3.444 220 I HA 0.103 4.226 4.170 -0.078 0.000 0.287 220 I C 1.380 177.440 176.117 -0.095 0.000 1.302 220 I CA 0.178 61.399 61.300 -0.132 0.000 1.368 220 I CB -0.282 37.636 38.000 -0.136 0.000 1.048 220 I HN 0.266 nan 8.210 nan 0.000 0.487 221 I N -2.559 117.956 120.570 -0.092 0.000 3.728 221 I HA 0.154 4.278 4.170 -0.078 0.000 0.307 221 I C 0.852 176.936 176.117 -0.056 0.000 1.276 221 I CA 0.130 61.390 61.300 -0.066 0.000 1.285 221 I CB -0.836 37.127 38.000 -0.061 0.000 1.038 221 I HN -0.174 nan 8.210 nan 0.000 0.445 222 K N 2.145 122.509 120.400 -0.061 0.000 2.202 222 K HA 0.286 4.559 4.320 -0.078 0.000 0.264 222 K C -0.180 176.389 176.600 -0.050 0.000 1.010 222 K CA -0.085 56.172 56.287 -0.049 0.000 0.940 222 K CB 0.625 33.097 32.500 -0.047 0.000 0.983 222 K HN 0.230 nan 8.250 nan 0.000 0.475 223 E N 1.225 121.398 120.200 -0.045 0.000 2.989 223 E HA 0.104 4.407 4.350 -0.078 0.000 0.224 223 E C -1.078 175.479 176.600 -0.072 0.000 1.175 223 E CA -0.259 56.108 56.400 -0.055 0.000 1.300 223 E CB 1.032 30.707 29.700 -0.042 0.000 1.422 223 E HN 0.383 nan 8.360 nan 0.000 0.439 224 S N 1.155 116.808 115.700 -0.080 0.000 2.537 224 S HA 0.058 4.481 4.470 -0.078 0.000 0.286 224 S C 0.463 174.940 174.600 -0.205 0.000 1.299 224 S CA -0.247 57.895 58.200 -0.097 0.000 1.067 224 S CB 0.341 63.501 63.200 -0.066 0.000 0.864 224 S HN 0.518 nan 8.310 nan 0.000 0.494 225 R N 0.890 121.216 120.500 -0.290 0.000 3.188 225 R HA -0.133 4.160 4.340 -0.078 0.000 0.247 225 R C -2.025 173.725 176.300 -0.916 0.000 0.918 225 R CA 0.500 56.099 56.100 -0.836 0.000 0.629 225 R CB -1.457 28.443 30.300 -0.667 0.000 1.087 225 R HN 0.559 nan 8.270 nan 0.000 0.462 226 P HA -0.171 nan 4.420 nan 0.000 0.234 226 P C 0.678 177.843 177.300 -0.225 0.000 1.167 226 P CA 1.061 63.993 63.100 -0.281 0.000 0.763 226 P CB -0.057 31.583 31.700 -0.100 0.000 0.835 227 F N -2.547 117.400 119.950 -0.004 0.000 2.789 227 F HA 0.160 4.640 4.527 -0.079 0.000 0.300 227 F C 1.920 177.735 175.800 0.025 0.000 1.132 227 F CA -0.431 57.575 58.000 0.010 0.000 1.404 227 F CB -1.419 37.587 39.000 0.009 0.000 1.114 227 F HN -0.296 nan 8.300 nan 0.000 0.584 228 I N 1.054 121.515 120.570 -0.180 0.000 2.194 228 I HA -0.291 3.833 4.170 -0.078 0.000 0.246 228 I C 2.590 178.736 176.117 0.049 0.000 1.093 228 I CA 1.267 62.571 61.300 0.006 0.000 1.355 228 I CB -0.946 36.968 38.000 -0.143 0.000 1.046 228 I HN 0.349 nan 8.210 nan 0.000 0.413 229 L N 0.586 121.771 121.223 -0.064 0.000 1.989 229 L HA -0.297 3.997 4.340 -0.078 0.000 0.211 229 L C 2.301 178.954 176.870 -0.361 0.000 1.071 229 L CA 2.453 57.171 54.840 -0.204 0.000 0.749 229 L CB -0.491 41.483 42.059 -0.141 0.000 0.890 229 L HN 0.283 nan 8.230 nan 0.000 0.431 230 D N -1.513 118.826 120.400 -0.101 0.000 2.117 230 D HA -0.312 4.282 4.640 -0.078 0.000 0.197 230 D C 2.077 178.404 176.300 0.044 0.000 0.987 230 D CA 1.385 55.379 54.000 -0.011 0.000 0.829 230 D CB -0.207 40.654 40.800 0.100 0.000 0.961 230 D HN 0.403 nan 8.370 nan 0.000 0.460 231 Y N 0.804 121.120 120.300 0.026 0.000 2.145 231 Y HA -0.143 4.358 4.550 -0.082 0.000 0.286 231 Y C 1.925 177.869 175.900 0.074 0.000 1.145 231 Y CA 1.517 59.661 58.100 0.073 0.000 1.148 231 Y CB -0.404 38.136 38.460 0.135 0.000 0.981 231 Y HN 0.026 nan 8.280 nan 0.000 0.507 232 L N -0.564 120.657 121.223 -0.003 0.000 2.013 232 L HA -0.322 3.971 4.340 -0.078 0.000 0.212 232 L C 2.589 179.520 176.870 0.101 0.000 1.073 232 L CA 1.635 56.483 54.840 0.013 0.000 0.753 232 L CB -0.867 41.221 42.059 0.048 0.000 0.890 232 L HN 0.349 nan 8.230 nan 0.000 0.432 233 H N 0.338 119.434 119.070 0.044 0.000 2.353 233 H HA -0.125 4.384 4.556 -0.078 0.000 0.300 233 H C 2.196 177.494 175.328 -0.050 0.000 1.090 233 H CA 1.107 57.163 56.048 0.013 0.000 1.327 233 H CB -0.280 29.494 29.762 0.020 0.000 1.383 233 H HN 0.305 nan 8.280 nan 0.000 0.508 234 K N 0.391 120.811 120.400 0.033 0.000 2.209 234 K HA -0.089 4.184 4.320 -0.078 0.000 0.204 234 K C 1.629 178.143 176.600 -0.144 0.000 1.048 234 K CA 0.675 56.929 56.287 -0.054 0.000 0.940 234 K CB 0.200 32.667 32.500 -0.055 0.000 0.729 234 K HN 0.229 nan 8.250 nan 0.000 0.451 235 Q N -0.506 119.178 119.800 -0.193 0.000 2.360 235 Q HA 0.041 4.334 4.340 -0.078 0.000 0.202 235 Q C 0.739 176.607 176.000 -0.219 0.000 0.915 235 Q CA 0.521 56.227 55.803 -0.161 0.000 0.943 235 Q CB 1.145 29.822 28.738 -0.102 0.000 1.064 235 Q HN 0.545 nan 8.270 nan 0.000 0.511 236 G N 0.334 109.024 108.800 -0.183 0.000 2.132 236 G HA2 -0.209 3.704 3.960 -0.078 0.000 0.228 236 G HA3 -0.209 3.704 3.960 -0.078 0.000 0.228 236 G C -0.684 174.035 174.900 -0.302 0.000 1.000 236 G CA -0.127 44.803 45.100 -0.283 0.000 0.693 236 G HN 0.201 nan 8.290 nan 0.000 0.515 237 W N -0.493 120.805 121.300 -0.002 0.000 2.520 237 W HA 0.646 5.268 4.660 -0.063 0.000 0.323 237 W C 0.877 177.454 176.519 0.096 0.000 1.062 237 W CA -0.120 57.241 57.345 0.026 0.000 1.215 237 W CB 1.626 31.099 29.460 0.022 0.000 1.340 237 W HN 1.232 nan 8.180 nan 0.000 0.516 238 A N 1.262 124.244 122.820 0.270 0.000 2.640 238 A HA -0.284 3.989 4.320 -0.078 0.000 0.300 238 A C 1.290 178.952 177.584 0.130 0.000 1.499 238 A CA 1.683 53.837 52.037 0.194 0.000 0.759 238 A CB -2.013 17.129 19.000 0.236 0.000 1.048 238 A HN 0.926 nan 8.150 nan 0.000 0.450 239 T N -2.758 111.799 114.554 0.005 0.000 3.107 239 T HA 0.390 4.694 4.350 -0.078 0.000 0.249 239 T C 0.641 175.260 174.700 -0.134 0.000 1.096 239 T CA 0.731 62.729 62.100 -0.170 0.000 1.012 239 T CB -0.207 68.576 68.868 -0.142 0.000 0.977 239 T HN 1.362 nan 8.240 nan 0.000 0.527 240 R N 0.000 120.458 120.500 -0.069 0.000 2.786 240 R HA 0.000 4.293 4.340 -0.078 0.000 0.208 240 R CA 0.000 56.066 56.100 -0.058 0.000 0.921 240 R CB 0.000 30.262 30.300 -0.064 0.000 0.687 240 R HN 0.000 nan 8.270 nan 0.000 0.535