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 2iry_1_B DATA FIRST_RESID 9 DATA SEQUENCE EQRVTLTNAD KVLYPATGTT KSDIFDYYAG VAEVMLGHIA GRPATRKRWP DATA SEQUENCE NGVDQPAFFE KQLALSAPPW LSRATVAHRS GTTTYPIIDS ATGLAWIAQQ DATA SEQUENCE AALEVHVPQW RFVAEPGSGE LNPGPATRLV FDLDPGEGVM MAQLAEVARA DATA SEQUENCE VRDLLADIGL VTFPVTSGSK GLHLYTPLDE PVSSRGATVL AKRVAQRLEQ DATA SEQUENCE AMPALVTSTM TKSLRAGKVF VDWSQNSGSK TTIAPYSLRG RTHPTVAAPR DATA SEQUENCE TWAELDDPAL RQLSYDEVLT RIARDGDLLE RLD 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.381 176.600 -0.365 0.000 1.382 9 E CA 0.000 56.294 56.400 -0.177 0.000 0.976 9 E CB 0.000 29.594 29.700 -0.176 0.000 0.812 10 Q N 1.556 120.986 119.800 -0.617 0.000 2.340 10 Q HA 0.508 4.855 4.340 0.012 0.000 0.259 10 Q C -0.930 174.579 176.000 -0.818 0.000 0.964 10 Q CA -0.068 54.912 55.803 -1.372 0.000 0.900 10 Q CB 1.932 29.688 28.738 -1.637 0.000 1.228 10 Q HN 0.104 nan 8.270 nan 0.000 0.449 11 R N 0.971 121.182 120.500 -0.481 0.000 2.795 11 R HA 0.755 5.102 4.340 0.012 0.000 0.275 11 R C -1.182 175.285 176.300 0.279 0.000 0.981 11 R CA -0.776 55.296 56.100 -0.047 0.000 0.917 11 R CB 2.200 32.508 30.300 0.013 0.000 1.202 11 R HN 0.277 nan 8.270 nan 0.000 0.469 12 V N 0.880 120.917 119.914 0.204 0.000 2.777 12 V HA 0.304 4.431 4.120 0.012 0.000 0.306 12 V C -0.590 175.588 176.094 0.141 0.000 1.112 12 V CA -0.935 61.527 62.300 0.271 0.000 0.917 12 V CB 2.341 34.367 31.823 0.339 0.000 1.018 12 V HN 0.787 nan 8.190 nan 0.000 0.426 13 T N 6.294 120.934 114.554 0.144 0.000 2.729 13 T HA 0.510 4.867 4.350 0.012 0.000 0.296 13 T C -0.124 174.627 174.700 0.086 0.000 0.928 13 T CA -0.032 62.122 62.100 0.089 0.000 1.045 13 T CB 0.019 68.941 68.868 0.090 0.000 0.902 13 T HN 0.349 nan 8.240 nan 0.000 0.500 14 L N 4.586 125.820 121.223 0.018 0.000 2.289 14 L HA 0.579 4.926 4.340 0.012 0.000 0.285 14 L C 0.923 177.849 176.870 0.094 0.000 1.049 14 L CA -0.702 54.138 54.840 -0.001 0.000 0.804 14 L CB 1.125 42.972 42.059 -0.352 0.000 1.195 14 L HN 0.698 nan 8.230 nan 0.000 0.428 15 T N -1.426 113.253 114.554 0.209 0.000 2.901 15 T HA 0.375 4.732 4.350 0.012 0.000 0.293 15 T C 0.086 174.907 174.700 0.201 0.000 1.084 15 T CA -0.830 61.369 62.100 0.165 0.000 1.008 15 T CB 1.674 70.613 68.868 0.118 0.000 1.170 15 T HN 0.575 nan 8.240 nan 0.000 0.509 16 N N -0.377 118.403 118.700 0.133 0.000 2.727 16 N HA -0.203 4.544 4.740 0.012 0.000 0.249 16 N C 1.154 176.729 175.510 0.108 0.000 1.048 16 N CA 0.802 53.910 53.050 0.097 0.000 0.714 16 N CB -1.391 37.132 38.487 0.061 0.000 0.959 16 N HN 1.005 nan 8.380 nan 0.000 0.544 17 A N -0.408 122.520 122.820 0.180 0.000 2.024 17 A HA -0.169 4.158 4.320 0.012 0.000 0.220 17 A C 1.727 179.357 177.584 0.077 0.000 1.164 17 A CA 1.735 53.892 52.037 0.200 0.000 0.643 17 A CB -0.019 19.152 19.000 0.284 0.000 0.806 17 A HN 0.295 nan 8.150 nan 0.000 0.451 18 D N -0.591 119.845 120.400 0.059 0.000 2.317 18 D HA 0.020 4.667 4.640 0.012 0.000 0.211 18 D C 0.916 177.222 176.300 0.009 0.000 0.966 18 D CA 0.507 54.527 54.000 0.032 0.000 0.876 18 D CB -0.141 40.679 40.800 0.033 0.000 0.927 18 D HN 0.493 nan 8.370 nan 0.000 0.519 19 K N 1.123 121.523 120.400 0.001 0.000 2.472 19 K HA 0.058 4.385 4.320 0.012 0.000 0.280 19 K C -0.590 175.991 176.600 -0.032 0.000 1.028 19 K CA -0.070 56.208 56.287 -0.016 0.000 1.045 19 K CB 0.575 33.062 32.500 -0.022 0.000 0.902 19 K HN -0.238 nan 8.250 nan 0.000 0.478 20 V N 7.542 127.442 119.914 -0.024 0.000 2.455 20 V HA 0.037 4.164 4.120 0.012 0.000 0.273 20 V C 1.125 177.193 176.094 -0.044 0.000 1.045 20 V CA -0.079 62.207 62.300 -0.023 0.000 0.976 20 V CB 1.008 32.825 31.823 -0.010 0.000 0.993 20 V HN 0.820 nan 8.190 nan 0.000 0.475 21 L N 4.447 125.639 121.223 -0.052 0.000 2.556 21 L HA 0.264 4.611 4.340 0.012 0.000 0.226 21 L C -0.154 176.530 176.870 -0.309 0.000 1.089 21 L CA 0.523 55.263 54.840 -0.166 0.000 0.864 21 L CB 0.163 42.100 42.059 -0.203 0.000 1.067 21 L HN 0.579 nan 8.230 nan 0.000 0.477 22 Y N -0.261 119.953 120.300 -0.142 0.000 2.749 22 Y HA 0.276 4.834 4.550 0.013 0.000 0.343 22 Y C -1.681 174.159 175.900 -0.100 0.000 1.015 22 Y CA -2.010 56.007 58.100 -0.138 0.000 1.270 22 Y CB 0.677 39.037 38.460 -0.167 0.000 1.097 22 Y HN -0.104 nan 8.280 nan 0.000 0.571 23 P HA -0.264 nan 4.420 nan 0.000 0.217 23 P C 1.472 178.782 177.300 0.016 0.000 1.148 23 P CA 1.893 65.000 63.100 0.013 0.000 0.828 23 P CB 0.334 32.034 31.700 -0.000 0.000 0.783 24 A N -0.431 122.408 122.820 0.032 0.000 1.972 24 A HA -0.140 4.187 4.320 0.012 0.000 0.219 24 A C 2.036 179.576 177.584 -0.073 0.000 1.169 24 A CA 2.490 54.538 52.037 0.018 0.000 0.635 24 A CB -1.543 17.524 19.000 0.110 0.000 0.810 24 A HN 0.397 nan 8.150 nan 0.000 0.446 25 T N -6.169 108.320 114.554 -0.108 0.000 3.003 25 T HA 0.440 4.797 4.350 0.012 0.000 0.261 25 T C 1.310 175.958 174.700 -0.085 0.000 1.003 25 T CA 1.024 63.019 62.100 -0.174 0.000 0.917 25 T CB 0.395 69.076 68.868 -0.312 0.000 1.084 25 T HN 1.690 nan 8.240 nan 0.000 0.522 26 G N 1.805 110.585 108.800 -0.034 0.000 2.148 26 G HA2 -0.259 3.708 3.960 0.012 0.000 0.254 26 G HA3 -0.259 3.708 3.960 0.012 0.000 0.254 26 G C 0.122 175.015 174.900 -0.012 0.000 0.981 26 G CA 0.179 45.269 45.100 -0.016 0.000 0.670 26 G HN 0.710 nan 8.290 nan 0.000 0.528 27 T N 2.126 116.672 114.554 -0.013 0.000 2.853 27 T HA 0.464 4.821 4.350 0.012 0.000 0.298 27 T C 1.014 175.708 174.700 -0.010 0.000 0.978 27 T CA 0.835 62.905 62.100 -0.049 0.000 1.152 27 T CB 1.025 69.762 68.868 -0.219 0.000 0.914 27 T HN 0.866 nan 8.240 nan 0.000 0.539 28 T N 0.893 115.412 114.554 -0.058 0.000 2.936 28 T HA 0.431 4.788 4.350 0.012 0.000 0.282 28 T C 1.327 175.945 174.700 -0.138 0.000 1.003 28 T CA -1.145 60.917 62.100 -0.064 0.000 1.005 28 T CB 1.488 70.335 68.868 -0.036 0.000 1.097 28 T HN 0.416 nan 8.240 nan 0.000 0.532 29 K N 0.466 120.759 120.400 -0.178 0.000 2.074 29 K HA -0.168 4.159 4.320 0.012 0.000 0.209 29 K C 2.693 179.023 176.600 -0.450 0.000 1.048 29 K CA 1.860 57.909 56.287 -0.397 0.000 0.926 29 K CB -0.464 31.796 32.500 -0.400 0.000 0.713 29 K HN 0.784 nan 8.250 nan 0.000 0.444 30 S N 1.352 116.988 115.700 -0.107 0.000 2.370 30 S HA -0.202 4.275 4.470 0.012 0.000 0.226 30 S C 1.543 176.177 174.600 0.057 0.000 1.033 30 S CA 1.600 59.865 58.200 0.109 0.000 1.011 30 S CB -0.352 62.926 63.200 0.129 0.000 0.852 30 S HN 0.191 nan 8.310 nan 0.000 0.457 31 D N 1.746 122.118 120.400 -0.046 0.000 2.117 31 D HA 0.006 4.653 4.640 0.012 0.000 0.197 31 D C 1.946 178.146 176.300 -0.165 0.000 0.987 31 D CA 1.253 55.202 54.000 -0.087 0.000 0.829 31 D CB -0.357 40.319 40.800 -0.206 0.000 0.961 31 D HN 0.487 nan 8.370 nan 0.000 0.460 32 I N 0.170 120.596 120.570 -0.240 0.000 2.286 32 I HA -0.224 3.952 4.170 0.012 0.000 0.245 32 I C 2.087 178.228 176.117 0.040 0.000 1.104 32 I CA 0.475 61.652 61.300 -0.205 0.000 1.397 32 I CB -0.143 37.720 38.000 -0.229 0.000 1.072 32 I HN -0.144 nan 8.210 nan 0.000 0.417 33 F N 1.253 121.252 119.950 0.082 0.000 2.095 33 F HA -0.287 4.247 4.527 0.011 0.000 0.298 33 F C 2.340 178.198 175.800 0.096 0.000 1.104 33 F CA 1.871 59.938 58.000 0.111 0.000 1.232 33 F CB -1.128 37.918 39.000 0.077 0.000 0.987 33 F HN 0.185 nan 8.300 nan 0.000 0.475 34 D N -1.460 119.099 120.400 0.265 0.000 2.117 34 D HA -0.277 4.370 4.640 0.012 0.000 0.197 34 D C 2.234 178.616 176.300 0.136 0.000 0.987 34 D CA 1.092 55.196 54.000 0.173 0.000 0.829 34 D CB -0.347 40.543 40.800 0.150 0.000 0.961 34 D HN 0.265 nan 8.370 nan 0.000 0.460 35 Y N -0.259 120.044 120.300 0.006 0.000 2.070 35 Y HA -0.273 4.283 4.550 0.010 0.000 0.280 35 Y C 1.699 177.569 175.900 -0.050 0.000 1.148 35 Y CA 1.752 59.811 58.100 -0.068 0.000 1.125 35 Y CB -0.669 37.620 38.460 -0.285 0.000 0.975 35 Y HN 0.067 nan 8.280 nan 0.000 0.492 36 Y N -0.228 120.060 120.300 -0.020 0.000 2.352 36 Y HA -0.065 4.493 4.550 0.012 0.000 0.292 36 Y C 2.584 178.438 175.900 -0.076 0.000 1.136 36 Y CA 0.747 58.801 58.100 -0.077 0.000 1.227 36 Y CB -1.131 37.396 38.460 0.111 0.000 0.991 36 Y HN 0.275 nan 8.280 nan 0.000 0.545 37 A N -0.318 122.578 122.820 0.126 0.000 1.898 37 A HA -0.066 4.261 4.320 0.012 0.000 0.216 37 A C 2.611 180.178 177.584 -0.028 0.000 1.181 37 A CA 1.674 53.745 52.037 0.055 0.000 0.620 37 A CB -1.320 17.721 19.000 0.068 0.000 0.819 37 A HN 0.430 nan 8.150 nan 0.000 0.442 38 G N -0.465 108.288 108.800 -0.080 0.000 2.421 38 G HA2 -0.021 3.946 3.960 0.012 0.000 0.217 38 G HA3 -0.021 3.946 3.960 0.012 0.000 0.217 38 G C 1.411 176.186 174.900 -0.209 0.000 1.143 38 G CA 1.515 46.542 45.100 -0.122 0.000 0.784 38 G HN 1.038 nan 8.290 nan 0.000 0.541 39 V N -2.144 117.564 119.914 -0.343 0.000 3.608 39 V HA 0.541 4.668 4.120 0.012 0.000 0.269 39 V C 2.614 178.545 176.094 -0.272 0.000 1.245 39 V CA 0.847 62.905 62.300 -0.403 0.000 1.138 39 V CB -0.118 31.351 31.823 -0.589 0.000 0.841 39 V HN 0.328 nan 8.190 nan 0.000 0.451 40 A N 1.176 123.911 122.820 -0.142 0.000 1.884 40 A HA -0.319 4.008 4.320 0.012 0.000 0.219 40 A C 2.219 179.739 177.584 -0.107 0.000 1.197 40 A CA 2.513 54.506 52.037 -0.073 0.000 0.637 40 A CB -0.770 18.214 19.000 -0.026 0.000 0.827 40 A HN 0.692 nan 8.150 nan 0.000 0.450 41 E N -0.407 119.720 120.200 -0.121 0.000 2.085 41 E HA -0.181 4.176 4.350 0.012 0.000 0.194 41 E C 1.917 178.426 176.600 -0.152 0.000 0.994 41 E CA 2.145 58.476 56.400 -0.116 0.000 0.801 41 E CB -0.199 29.442 29.700 -0.099 0.000 0.743 41 E HN 0.608 nan 8.360 nan 0.000 0.453 42 V N -1.504 118.269 119.914 -0.234 0.000 2.878 42 V HA -0.029 4.098 4.120 0.012 0.000 0.250 42 V C 2.208 178.166 176.094 -0.227 0.000 1.075 42 V CA 1.426 63.564 62.300 -0.270 0.000 1.096 42 V CB -0.225 31.353 31.823 -0.407 0.000 0.724 42 V HN 0.266 nan 8.190 nan 0.000 0.467 43 M N -0.026 119.424 119.600 -0.249 0.000 2.193 43 M HA 0.082 4.569 4.480 0.012 0.000 0.265 43 M C 2.070 178.387 176.300 0.028 0.000 1.071 43 M CA 1.687 57.000 55.300 0.021 0.000 1.140 43 M CB -0.145 32.487 32.600 0.052 0.000 1.369 43 M HN 0.341 nan 8.290 nan 0.000 0.423 44 L N 0.048 121.239 121.223 -0.054 0.000 2.081 44 L HA -0.176 4.171 4.340 0.012 0.000 0.212 44 L C 2.563 179.358 176.870 -0.124 0.000 1.080 44 L CA 1.422 56.229 54.840 -0.055 0.000 0.754 44 L CB -1.421 40.610 42.059 -0.048 0.000 0.893 44 L HN 0.528 nan 8.230 nan 0.000 0.433 45 G N -0.979 107.657 108.800 -0.274 0.000 2.442 45 G HA2 -0.265 3.702 3.960 0.012 0.000 0.219 45 G HA3 -0.265 3.702 3.960 0.012 0.000 0.219 45 G C 1.080 175.723 174.900 -0.428 0.000 1.141 45 G CA 0.910 45.766 45.100 -0.407 0.000 0.763 45 G HN 0.538 nan 8.290 nan 0.000 0.554 46 H N -0.320 118.737 119.070 -0.022 0.000 2.548 46 H HA 0.269 4.833 4.556 0.013 0.000 0.265 46 H C 2.157 177.456 175.328 -0.048 0.000 0.969 46 H CA 0.736 56.749 56.048 -0.059 0.000 1.155 46 H CB 0.184 29.892 29.762 -0.089 0.000 1.394 46 H HN 0.565 nan 8.280 nan 0.000 0.570 47 I N -3.150 117.437 120.570 0.028 0.000 4.288 47 I HA 0.473 4.650 4.170 0.012 0.000 0.331 47 I C 0.736 176.861 176.117 0.014 0.000 1.322 47 I CA -0.555 60.759 61.300 0.023 0.000 1.149 47 I CB 0.288 38.319 38.000 0.052 0.000 1.112 47 I HN -0.042 nan 8.210 nan 0.000 0.403 48 A N 2.089 124.909 122.820 -0.000 0.000 2.584 48 A HA 0.328 4.655 4.320 0.012 0.000 0.239 48 A C 1.616 179.226 177.584 0.044 0.000 1.043 48 A CA 1.050 53.097 52.037 0.017 0.000 0.756 48 A CB -0.858 18.137 19.000 -0.009 0.000 0.963 48 A HN 1.311 nan 8.150 nan 0.000 0.511 49 G N 2.150 111.006 108.800 0.093 0.000 2.162 49 G HA2 -0.261 3.706 3.960 0.012 0.000 0.260 49 G HA3 -0.261 3.706 3.960 0.012 0.000 0.260 49 G C 0.290 175.314 174.900 0.207 0.000 0.976 49 G CA 0.804 46.007 45.100 0.172 0.000 0.655 49 G HN 1.018 nan 8.290 nan 0.000 0.533 50 R N 0.653 121.203 120.500 0.083 0.000 2.637 50 R HA 0.519 4.866 4.340 0.012 0.000 0.291 50 R C -2.660 173.630 176.300 -0.018 0.000 0.963 50 R CA -2.075 53.945 56.100 -0.133 0.000 0.901 50 R CB 2.070 32.231 30.300 -0.232 0.000 1.160 50 R HN 0.081 nan 8.270 nan 0.000 0.457 51 P HA 0.070 nan 4.420 nan 0.000 0.276 51 P C -1.092 176.173 177.300 -0.059 0.000 1.243 51 P CA -0.169 62.930 63.100 -0.003 0.000 0.768 51 P CB 1.126 32.576 31.700 -0.417 0.000 0.856 52 A N 3.649 126.564 122.820 0.158 0.000 2.252 52 A HA 0.483 4.810 4.320 0.012 0.000 0.309 52 A C 0.306 178.074 177.584 0.306 0.000 1.285 52 A CA -0.284 51.864 52.037 0.185 0.000 0.900 52 A CB -0.016 19.103 19.000 0.198 0.000 1.157 52 A HN 0.441 nan 8.150 nan 0.000 0.536 53 T N 2.981 117.703 114.554 0.280 0.000 2.806 53 T HA 0.441 4.798 4.350 0.012 0.000 0.290 53 T C 0.166 175.051 174.700 0.309 0.000 0.966 53 T CA -0.040 62.257 62.100 0.328 0.000 1.060 53 T CB 0.421 69.450 68.868 0.269 0.000 0.927 53 T HN 0.624 nan 8.240 nan 0.000 0.485 54 R N 2.231 122.881 120.500 0.250 0.000 2.407 54 R HA 0.493 4.840 4.340 0.012 0.000 0.303 54 R C -0.151 176.184 176.300 0.058 0.000 0.981 54 R CA -0.565 55.623 56.100 0.146 0.000 0.905 54 R CB 0.945 31.265 30.300 0.034 0.000 1.099 54 R HN 0.409 nan 8.270 nan 0.000 0.459 55 K N 2.543 122.919 120.400 -0.040 0.000 2.358 55 K HA 0.398 4.725 4.320 0.012 0.000 0.260 55 K C -0.741 175.606 176.600 -0.421 0.000 0.956 55 K CA -0.605 55.398 56.287 -0.473 0.000 0.834 55 K CB 0.943 33.033 32.500 -0.682 0.000 1.102 55 K HN 0.449 nan 8.250 nan 0.000 0.431 56 R N 3.147 123.168 120.500 -0.797 0.000 2.514 56 R HA 0.327 4.674 4.340 0.012 0.000 0.301 56 R C -0.763 175.051 176.300 -0.810 0.000 0.962 56 R CA -0.607 55.082 56.100 -0.684 0.000 0.882 56 R CB 1.399 31.163 30.300 -0.894 0.000 1.143 56 R HN 0.573 nan 8.270 nan 0.000 0.452 57 W N 3.938 124.984 121.300 -0.423 0.000 2.165 57 W HA 0.249 4.917 4.660 0.013 0.000 0.288 57 W C -2.173 174.194 176.519 -0.254 0.000 0.900 57 W CA -1.837 55.311 57.345 -0.328 0.000 1.914 57 W CB 1.466 30.746 29.460 -0.300 0.000 2.091 57 W HN 0.458 nan 8.180 nan 0.000 0.399 58 P HA -0.109 nan 4.420 nan 0.000 0.223 58 P C 0.809 178.111 177.300 0.003 0.000 1.151 58 P CA 1.560 64.644 63.100 -0.026 0.000 0.787 58 P CB 0.391 32.105 31.700 0.023 0.000 0.788 59 N N -0.477 118.236 118.700 0.022 0.000 2.238 59 N HA 0.247 4.994 4.740 0.012 0.000 0.222 59 N C 0.766 176.278 175.510 0.005 0.000 1.133 59 N CA 0.605 53.666 53.050 0.017 0.000 0.854 59 N CB 0.748 39.253 38.487 0.030 0.000 1.041 59 N HN 0.088 nan 8.380 nan 0.000 0.510 60 G N 0.280 109.074 108.800 -0.011 0.000 2.707 60 G HA2 -0.250 3.717 3.960 0.012 0.000 0.686 60 G HA3 -0.250 3.717 3.960 0.012 0.000 0.686 60 G C 0.733 175.580 174.900 -0.087 0.000 1.315 60 G CA -0.320 44.715 45.100 -0.108 0.000 0.832 60 G HN 0.167 nan 8.290 nan 0.000 0.573 61 V N -2.200 117.501 119.914 -0.354 0.000 3.141 61 V HA 0.112 4.239 4.120 0.012 0.000 0.265 61 V C 1.861 177.889 176.094 -0.110 0.000 1.126 61 V CA 2.374 64.389 62.300 -0.476 0.000 1.141 61 V CB -0.241 31.091 31.823 -0.819 0.000 0.743 61 V HN 0.968 nan 8.190 nan 0.000 0.492 62 D N -1.431 118.940 120.400 -0.050 0.000 2.328 62 D HA 0.063 4.710 4.640 0.012 0.000 0.221 62 D C 0.681 177.010 176.300 0.047 0.000 1.072 62 D CA 0.057 54.061 54.000 0.007 0.000 0.850 62 D CB 0.225 41.021 40.800 -0.007 0.000 0.922 62 D HN 0.499 nan 8.370 nan 0.000 0.516 63 Q N 0.512 120.365 119.800 0.088 0.000 2.416 63 Q HA 0.456 4.803 4.340 0.012 0.000 0.279 63 Q C -2.636 173.429 176.000 0.109 0.000 1.101 63 Q CA -1.950 53.902 55.803 0.082 0.000 0.830 63 Q CB 1.772 30.544 28.738 0.056 0.000 1.402 63 Q HN -0.029 nan 8.270 nan 0.000 0.445 64 P HA 0.088 nan 4.420 nan 0.000 0.267 64 P C -1.166 176.029 177.300 -0.176 0.000 1.200 64 P CA 0.280 63.366 63.100 -0.024 0.000 0.772 64 P CB 0.526 32.223 31.700 -0.004 0.000 0.855 65 A N 2.495 125.055 122.820 -0.432 0.000 2.261 65 A HA 0.872 5.199 4.320 0.012 0.000 0.323 65 A C -0.748 176.559 177.584 -0.463 0.000 1.107 65 A CA -0.341 51.139 52.037 -0.928 0.000 0.883 65 A CB 0.413 18.324 19.000 -1.815 0.000 1.251 65 A HN 0.544 nan 8.150 nan 0.000 0.502 66 F N -2.830 116.757 119.950 -0.604 0.000 2.631 66 F HA 0.745 5.279 4.527 0.012 0.000 0.308 66 F C -1.308 174.238 175.800 -0.423 0.000 1.097 66 F CA -1.535 56.231 58.000 -0.389 0.000 0.952 66 F CB 0.716 39.593 39.000 -0.205 0.000 1.307 66 F HN 0.369 nan 8.300 nan 0.000 0.450 67 F N 1.431 121.372 119.950 -0.014 0.000 2.429 67 F HA 0.402 4.936 4.527 0.011 0.000 0.348 67 F C 0.410 176.279 175.800 0.115 0.000 1.109 67 F CA 0.102 58.075 58.000 -0.045 0.000 1.232 67 F CB 0.944 39.905 39.000 -0.065 0.000 1.157 67 F HN 0.504 nan 8.300 nan 0.000 0.564 68 E N 2.998 123.360 120.200 0.270 0.000 2.199 68 E HA 0.254 4.611 4.350 0.012 0.000 0.265 68 E C -0.215 176.490 176.600 0.175 0.000 0.882 68 E CA -0.474 56.057 56.400 0.219 0.000 0.759 68 E CB 1.969 31.788 29.700 0.199 0.000 1.148 68 E HN 0.655 nan 8.360 nan 0.000 0.412 69 K N 1.522 121.970 120.400 0.081 0.000 2.274 69 K HA 0.030 4.357 4.320 0.012 0.000 0.219 69 K C 0.494 176.948 176.600 -0.243 0.000 1.058 69 K CA -0.119 56.156 56.287 -0.021 0.000 0.920 69 K CB 0.132 32.589 32.500 -0.071 0.000 1.124 69 K HN 0.251 nan 8.250 nan 0.000 0.464 70 Q N 2.169 121.814 119.800 -0.258 0.000 2.304 70 Q HA -0.021 4.326 4.340 0.012 0.000 0.301 70 Q C -0.853 175.103 176.000 -0.074 0.000 1.063 70 Q CA 0.074 55.743 55.803 -0.224 0.000 0.947 70 Q CB 0.456 29.115 28.738 -0.131 0.000 1.201 70 Q HN 0.098 nan 8.270 nan 0.000 0.389 71 L N 4.703 125.891 121.223 -0.059 0.000 2.325 71 L HA 0.450 4.797 4.340 0.012 0.000 0.284 71 L C -0.496 176.371 176.870 -0.006 0.000 1.089 71 L CA 0.343 55.188 54.840 0.008 0.000 0.836 71 L CB -0.121 41.920 42.059 -0.030 0.000 1.184 71 L HN 0.780 nan 8.230 nan 0.000 0.444 72 A N 5.337 128.180 122.820 0.038 0.000 2.531 72 A HA 0.128 4.455 4.320 0.012 0.000 0.236 72 A C 1.280 178.855 177.584 -0.015 0.000 1.062 72 A CA -0.085 51.964 52.037 0.020 0.000 0.760 72 A CB 0.033 19.066 19.000 0.055 0.000 0.995 72 A HN 0.937 nan 8.150 nan 0.000 0.501 73 L N 2.225 123.432 121.223 -0.026 0.000 2.353 73 L HA -0.188 4.158 4.340 0.012 0.000 0.220 73 L C 2.625 179.467 176.870 -0.047 0.000 1.133 73 L CA 1.545 56.358 54.840 -0.046 0.000 0.798 73 L CB -0.437 41.601 42.059 -0.036 0.000 0.922 73 L HN 0.978 nan 8.230 nan 0.000 0.445 74 S N -0.242 115.449 115.700 -0.015 0.000 2.474 74 S HA 0.026 4.503 4.470 0.012 0.000 0.235 74 S C 1.207 175.798 174.600 -0.015 0.000 0.997 74 S CA 0.277 58.477 58.200 0.001 0.000 0.949 74 S CB -0.414 62.809 63.200 0.039 0.000 0.766 74 S HN 0.293 nan 8.310 nan 0.000 0.517 75 A N 2.855 125.644 122.820 -0.052 0.000 2.406 75 A HA 0.503 4.830 4.320 0.012 0.000 0.243 75 A C -2.330 175.014 177.584 -0.400 0.000 1.082 75 A CA -1.383 50.545 52.037 -0.183 0.000 0.786 75 A CB -0.637 18.187 19.000 -0.293 0.000 1.029 75 A HN 0.276 nan 8.150 nan 0.000 0.495 76 P HA 0.114 nan 4.420 nan 0.000 0.262 76 P C -2.012 174.785 177.300 -0.839 0.000 1.182 76 P CA -0.743 61.847 63.100 -0.849 0.000 0.761 76 P CB 0.053 30.819 31.700 -1.556 0.000 0.795 77 P HA -0.118 nan 4.420 nan 0.000 0.222 77 P C 1.033 178.195 177.300 -0.230 0.000 1.147 77 P CA 1.152 64.087 63.100 -0.275 0.000 0.790 77 P CB -0.351 31.288 31.700 -0.102 0.000 0.780 78 W N -1.230 119.994 121.300 -0.128 0.000 2.800 78 W HA 0.161 4.827 4.660 0.011 0.000 0.249 78 W C -0.096 176.342 176.519 -0.136 0.000 1.294 78 W CA -0.413 56.865 57.345 -0.111 0.000 1.402 78 W CB -1.276 28.131 29.460 -0.089 0.000 1.126 78 W HN -0.151 nan 8.180 nan 0.000 0.652 79 L N 3.061 123.983 121.223 -0.503 0.000 2.455 79 L HA 0.023 4.370 4.340 0.012 0.000 0.272 79 L C 1.060 177.834 176.870 -0.161 0.000 1.174 79 L CA 0.221 54.832 54.840 -0.381 0.000 0.869 79 L CB 0.481 42.093 42.059 -0.745 0.000 1.130 79 L HN -0.211 nan 8.230 nan 0.000 0.474 80 S N 4.136 119.808 115.700 -0.047 0.000 2.568 80 S HA 0.372 4.849 4.470 0.012 0.000 0.282 80 S C -0.050 174.501 174.600 -0.082 0.000 1.338 80 S CA -0.453 57.719 58.200 -0.045 0.000 1.045 80 S CB 0.584 63.783 63.200 -0.001 0.000 0.873 80 S HN 0.663 nan 8.310 nan 0.000 0.516 81 R N -0.373 120.064 120.500 -0.104 0.000 2.716 81 R HA 0.825 5.172 4.340 0.012 0.000 0.271 81 R C -1.696 174.475 176.300 -0.215 0.000 1.028 81 R CA -1.169 54.863 56.100 -0.114 0.000 0.883 81 R CB 1.209 31.451 30.300 -0.096 0.000 1.250 81 R HN 0.671 nan 8.270 nan 0.000 0.465 82 A N 0.413 123.083 122.820 -0.251 0.000 2.601 82 A HA 0.636 4.963 4.320 0.012 0.000 0.291 82 A C -1.057 176.485 177.584 -0.070 0.000 1.075 82 A CA -0.413 51.379 52.037 -0.409 0.000 0.671 82 A CB 1.747 19.970 19.000 -1.295 0.000 1.277 82 A HN 0.930 nan 8.150 nan 0.000 0.417 83 T N -1.370 113.211 114.554 0.046 0.000 2.888 83 T HA 0.744 5.101 4.350 0.012 0.000 0.284 83 T C -0.686 174.246 174.700 0.388 0.000 1.017 83 T CA -0.660 61.576 62.100 0.226 0.000 1.022 83 T CB 1.355 70.294 68.868 0.117 0.000 1.013 83 T HN 1.123 nan 8.240 nan 0.000 0.465 84 V N 1.649 121.826 119.914 0.438 0.000 2.656 84 V HA 0.764 4.891 4.120 0.012 0.000 0.307 84 V C 0.399 176.682 176.094 0.314 0.000 1.051 84 V CA -1.091 61.455 62.300 0.409 0.000 0.893 84 V CB 1.617 33.751 31.823 0.518 0.000 0.999 84 V HN 1.345 nan 8.190 nan 0.000 0.426 85 A N 3.638 126.575 122.820 0.193 0.000 2.302 85 A HA 0.876 5.203 4.320 0.012 0.000 0.285 85 A C -0.348 177.352 177.584 0.193 0.000 1.105 85 A CA -0.052 52.046 52.037 0.102 0.000 0.816 85 A CB 0.348 19.365 19.000 0.028 0.000 1.067 85 A HN 1.261 nan 8.150 nan 0.000 0.489 86 H N -0.881 118.222 119.070 0.055 0.000 2.947 86 H HA 0.634 5.197 4.556 0.012 0.000 0.290 86 H C -0.490 174.853 175.328 0.026 0.000 1.430 86 H CA -1.208 54.865 56.048 0.041 0.000 1.189 86 H CB 0.519 30.313 29.762 0.054 0.000 1.875 86 H HN 0.568 nan 8.280 nan 0.000 0.568 87 R N 0.706 121.280 120.500 0.124 0.000 2.480 87 R HA 0.064 4.411 4.340 0.012 0.000 0.303 87 R C -0.188 176.109 176.300 -0.005 0.000 0.985 87 R CA 0.952 57.079 56.100 0.046 0.000 1.051 87 R CB 0.118 30.457 30.300 0.064 0.000 0.935 87 R HN 0.777 nan 8.270 nan 0.000 0.410 88 S N 0.729 116.398 115.700 -0.052 0.000 3.641 88 S HA -0.183 4.294 4.470 0.012 0.000 0.346 88 S C -0.011 174.507 174.600 -0.137 0.000 1.074 88 S CA 0.802 58.963 58.200 -0.065 0.000 1.026 88 S CB -0.926 62.263 63.200 -0.018 0.000 0.908 88 S HN 1.129 nan 8.310 nan 0.000 0.479 89 G N -1.195 107.435 108.800 -0.284 0.000 2.315 89 G HA2 0.470 4.437 3.960 0.012 0.000 0.294 89 G HA3 0.470 4.437 3.960 0.012 0.000 0.294 89 G C -0.965 173.606 174.900 -0.548 0.000 1.300 89 G CA 0.310 45.186 45.100 -0.372 0.000 0.843 89 G HN 0.817 nan 8.290 nan 0.000 0.527 90 T N -0.869 113.513 114.554 -0.286 0.000 2.912 90 T HA 0.735 5.092 4.350 0.012 0.000 0.299 90 T C -0.955 173.820 174.700 0.125 0.000 1.052 90 T CA -0.085 61.975 62.100 -0.066 0.000 0.996 90 T CB 1.854 70.717 68.868 -0.009 0.000 1.070 90 T HN 0.767 nan 8.240 nan 0.000 0.465 91 T N 3.624 118.326 114.554 0.247 0.000 2.812 91 T HA 0.505 4.862 4.350 0.012 0.000 0.282 91 T C -0.437 174.315 174.700 0.086 0.000 0.990 91 T CA -0.485 61.686 62.100 0.118 0.000 0.960 91 T CB 1.438 70.334 68.868 0.047 0.000 0.948 91 T HN 0.660 nan 8.240 nan 0.000 0.438 92 T N 3.842 118.382 114.554 -0.023 0.000 2.771 92 T HA 0.462 4.819 4.350 0.012 0.000 0.291 92 T C -0.811 173.851 174.700 -0.064 0.000 0.954 92 T CA -0.203 61.910 62.100 0.023 0.000 1.045 92 T CB 0.099 68.962 68.868 -0.009 0.000 0.917 92 T HN 0.377 nan 8.240 nan 0.000 0.484 93 Y N 3.775 124.140 120.300 0.107 0.000 2.487 93 Y HA 0.445 5.002 4.550 0.012 0.000 0.337 93 Y C -1.995 173.944 175.900 0.064 0.000 1.076 93 Y CA -2.642 55.533 58.100 0.125 0.000 1.115 93 Y CB 1.563 40.153 38.460 0.218 0.000 1.235 93 Y HN 0.429 nan 8.280 nan 0.000 0.468 94 P HA 0.300 nan 4.420 nan 0.000 0.276 94 P C -0.861 176.535 177.300 0.159 0.000 1.244 94 P CA -0.063 63.098 63.100 0.101 0.000 0.801 94 P CB 1.503 33.257 31.700 0.090 0.000 1.006 95 I N 2.374 122.996 120.570 0.086 0.000 2.418 95 I HA 0.282 4.459 4.170 0.012 0.000 0.287 95 I C 0.106 176.279 176.117 0.093 0.000 1.008 95 I CA -0.924 60.443 61.300 0.111 0.000 1.104 95 I CB 1.392 39.447 38.000 0.091 0.000 1.264 95 I HN 0.068 nan 8.210 nan 0.000 0.438 96 I N 6.261 126.900 120.570 0.115 0.000 2.325 96 I HA 0.193 4.370 4.170 0.012 0.000 0.291 96 I C 0.045 176.218 176.117 0.093 0.000 1.019 96 I CA -0.112 61.263 61.300 0.124 0.000 1.302 96 I CB 0.744 38.829 38.000 0.141 0.000 1.401 96 I HN 0.655 nan 8.210 nan 0.000 0.485 97 D N 2.358 122.814 120.400 0.095 0.000 2.672 97 D HA 0.106 4.753 4.640 0.012 0.000 0.287 97 D C -0.087 176.243 176.300 0.049 0.000 1.559 97 D CA -0.276 53.760 54.000 0.060 0.000 0.796 97 D CB 0.183 41.014 40.800 0.053 0.000 1.181 97 D HN 0.366 nan 8.370 nan 0.000 0.458 98 S N -1.727 114.014 115.700 0.069 0.000 2.550 98 S HA 0.671 5.148 4.470 0.012 0.000 0.270 98 S C 0.993 175.621 174.600 0.047 0.000 1.145 98 S CA -0.435 57.786 58.200 0.036 0.000 0.852 98 S CB 1.542 64.753 63.200 0.018 0.000 1.119 98 S HN 0.138 nan 8.310 nan 0.000 0.465 99 A N 1.611 124.438 122.820 0.010 0.000 1.978 99 A HA 0.017 4.344 4.320 0.012 0.000 0.220 99 A C 1.967 179.585 177.584 0.056 0.000 1.170 99 A CA 2.360 54.411 52.037 0.024 0.000 0.636 99 A CB -1.740 17.257 19.000 -0.005 0.000 0.810 99 A HN 0.989 nan 8.150 nan 0.000 0.448 100 T N -0.342 114.219 114.554 0.011 0.000 2.867 100 T HA -0.019 4.338 4.350 0.012 0.000 0.268 100 T C 1.947 176.838 174.700 0.318 0.000 1.057 100 T CA 1.214 63.329 62.100 0.025 0.000 1.136 100 T CB -0.586 68.089 68.868 -0.321 0.000 0.874 100 T HN 0.565 nan 8.240 nan 0.000 0.466 101 G N 1.477 110.505 108.800 0.380 0.000 2.422 101 G HA2 -0.112 3.854 3.960 0.012 0.000 0.218 101 G HA3 -0.112 3.854 3.960 0.012 0.000 0.218 101 G C 1.463 176.591 174.900 0.380 0.000 1.146 101 G CA 0.384 45.780 45.100 0.493 0.000 0.769 101 G HN 0.445 nan 8.290 nan 0.000 0.547 102 L N 0.558 121.905 121.223 0.207 0.000 2.141 102 L HA 0.007 4.354 4.340 0.012 0.000 0.209 102 L C 3.368 180.320 176.870 0.137 0.000 1.094 102 L CA 0.780 55.663 54.840 0.072 0.000 0.763 102 L CB -0.298 41.772 42.059 0.019 0.000 0.908 102 L HN 0.304 nan 8.230 nan 0.000 0.437 103 A N -0.482 122.475 122.820 0.228 0.000 1.933 103 A HA -0.277 4.050 4.320 0.012 0.000 0.218 103 A C 1.993 179.776 177.584 0.330 0.000 1.175 103 A CA 1.564 53.762 52.037 0.270 0.000 0.628 103 A CB -0.978 18.119 19.000 0.163 0.000 0.814 103 A HN 0.640 nan 8.150 nan 0.000 0.444 104 W N 0.903 122.323 121.300 0.201 0.000 2.358 104 W HA -0.182 4.485 4.660 0.011 0.000 0.303 104 W C 1.686 178.276 176.519 0.118 0.000 1.208 104 W CA 1.677 59.127 57.345 0.174 0.000 1.274 104 W CB -0.204 29.352 29.460 0.160 0.000 1.138 104 W HN 0.239 nan 8.180 nan 0.000 0.515 105 I N 1.251 121.780 120.570 -0.069 0.000 2.118 105 I HA -0.330 3.847 4.170 0.012 0.000 0.241 105 I C 2.506 178.509 176.117 -0.189 0.000 1.070 105 I CA 2.041 63.166 61.300 -0.292 0.000 1.327 105 I CB -2.008 35.855 38.000 -0.229 0.000 1.034 105 I HN 0.168 nan 8.210 nan 0.000 0.405 106 A N 0.088 122.917 122.820 0.014 0.000 1.902 106 A HA -0.266 4.061 4.320 0.012 0.000 0.217 106 A C 2.243 179.877 177.584 0.083 0.000 1.181 106 A CA 1.871 53.993 52.037 0.142 0.000 0.623 106 A CB -0.663 18.585 19.000 0.414 0.000 0.818 106 A HN 0.465 nan 8.150 nan 0.000 0.443 107 Q N 0.803 120.753 119.800 0.249 0.000 2.124 107 Q HA -0.214 4.133 4.340 0.012 0.000 0.202 107 Q C 1.946 177.949 176.000 0.004 0.000 0.977 107 Q CA 2.267 58.225 55.803 0.258 0.000 0.850 107 Q CB -0.522 28.372 28.738 0.259 0.000 0.901 107 Q HN 0.847 nan 8.270 nan 0.000 0.429 108 Q N -1.119 118.574 119.800 -0.180 0.000 2.365 108 Q HA 0.345 4.692 4.340 0.012 0.000 0.203 108 Q C 0.293 176.193 176.000 -0.167 0.000 0.929 108 Q CA 0.419 56.096 55.803 -0.211 0.000 0.948 108 Q CB -0.006 28.490 28.738 -0.402 0.000 1.043 108 Q HN 0.346 nan 8.270 nan 0.000 0.505 109 A N 0.210 122.954 122.820 -0.127 0.000 2.822 109 A HA -0.182 4.145 4.320 0.012 0.000 0.287 109 A C 0.754 178.294 177.584 -0.074 0.000 1.479 109 A CA 0.698 52.680 52.037 -0.091 0.000 0.779 109 A CB -2.003 16.948 19.000 -0.081 0.000 1.022 109 A HN 0.889 nan 8.150 nan 0.000 0.532 110 A N -0.038 122.713 122.820 -0.115 0.000 2.990 110 A HA 0.558 4.885 4.320 0.012 0.000 0.282 110 A C 1.278 178.909 177.584 0.078 0.000 1.688 110 A CA 0.327 52.319 52.037 -0.075 0.000 1.391 110 A CB -0.560 18.334 19.000 -0.177 0.000 1.112 110 A HN 0.931 nan 8.150 nan 0.000 0.588 111 L N 0.150 121.487 121.223 0.189 0.000 2.083 111 L HA -0.105 4.242 4.340 0.012 0.000 0.209 111 L C 0.943 177.978 176.870 0.274 0.000 1.083 111 L CA 1.114 56.081 54.840 0.211 0.000 0.752 111 L CB -0.222 41.844 42.059 0.012 0.000 0.899 111 L HN 0.593 nan 8.230 nan 0.000 0.433 112 E N -0.292 120.098 120.200 0.316 0.000 2.179 112 E HA 0.445 4.802 4.350 0.012 0.000 0.275 112 E C -1.104 175.664 176.600 0.279 0.000 0.945 112 E CA -0.481 56.098 56.400 0.297 0.000 0.792 112 E CB 2.809 32.769 29.700 0.432 0.000 1.125 112 E HN -0.171 nan 8.360 nan 0.000 0.397 113 V N 3.874 123.902 119.914 0.190 0.000 2.448 113 V HA 0.247 4.374 4.120 0.012 0.000 0.295 113 V C -0.517 175.651 176.094 0.124 0.000 1.025 113 V CA -0.700 61.715 62.300 0.190 0.000 0.859 113 V CB 1.260 33.149 31.823 0.109 0.000 0.988 113 V HN 0.657 nan 8.190 nan 0.000 0.431 114 H N 3.447 122.604 119.070 0.144 0.000 2.495 114 H HA 0.751 5.314 4.556 0.013 0.000 0.348 114 H C -0.736 174.614 175.328 0.037 0.000 1.113 114 H CA -0.596 55.523 56.048 0.117 0.000 1.195 114 H CB 2.551 32.412 29.762 0.166 0.000 1.521 114 H HN 0.574 nan 8.280 nan 0.000 0.509 115 V N 0.604 120.560 119.914 0.069 0.000 3.007 115 V HA 0.550 4.677 4.120 0.012 0.000 0.311 115 V C -2.829 173.162 176.094 -0.172 0.000 1.120 115 V CA -2.386 59.861 62.300 -0.087 0.000 0.980 115 V CB 2.693 34.462 31.823 -0.090 0.000 1.033 115 V HN 0.537 nan 8.190 nan 0.000 0.429 116 P HA 0.376 nan 4.420 nan 0.000 0.282 116 P C -0.581 176.478 177.300 -0.403 0.000 1.287 116 P CA -0.111 62.718 63.100 -0.452 0.000 0.792 116 P CB 1.094 32.280 31.700 -0.857 0.000 1.163 117 Q N -1.028 118.623 119.800 -0.248 0.000 2.319 117 Q HA 0.129 4.476 4.340 0.012 0.000 0.202 117 Q C 0.201 176.206 176.000 0.010 0.000 0.896 117 Q CA 0.480 56.246 55.803 -0.061 0.000 0.942 117 Q CB -0.111 28.637 28.738 0.018 0.000 1.083 117 Q HN 0.631 nan 8.270 nan 0.000 0.510 118 W N 0.114 121.369 121.300 -0.074 0.000 2.647 118 W HA 0.700 5.367 4.660 0.012 0.000 0.353 118 W C -0.616 175.820 176.519 -0.138 0.000 1.080 118 W CA -1.015 56.271 57.345 -0.098 0.000 1.208 118 W CB 0.724 30.105 29.460 -0.131 0.000 1.396 118 W HN -0.268 nan 8.180 nan 0.000 0.573 119 R N 0.722 121.370 120.500 0.248 0.000 2.778 119 R HA 0.488 4.835 4.340 0.012 0.000 0.277 119 R C -0.752 175.738 176.300 0.317 0.000 0.977 119 R CA -1.051 55.143 56.100 0.157 0.000 0.950 119 R CB 1.899 32.276 30.300 0.128 0.000 1.165 119 R HN 0.258 nan 8.270 nan 0.000 0.474 120 F N 1.188 121.347 119.950 0.348 0.000 2.553 120 F HA 0.132 4.666 4.527 0.012 0.000 0.356 120 F C 0.700 176.593 175.800 0.156 0.000 1.142 120 F CA -0.023 58.145 58.000 0.279 0.000 1.322 120 F CB 0.713 39.842 39.000 0.214 0.000 1.126 120 F HN 0.119 nan 8.300 nan 0.000 0.599 121 V N 0.207 120.313 119.914 0.320 0.000 2.588 121 V HA 0.848 4.975 4.120 0.012 0.000 0.304 121 V C -0.389 175.795 176.094 0.150 0.000 1.042 121 V CA -1.446 60.965 62.300 0.184 0.000 0.877 121 V CB 1.037 32.931 31.823 0.118 0.000 0.996 121 V HN 0.966 nan 8.190 nan 0.000 0.425 122 A N 4.053 126.938 122.820 0.107 0.000 2.396 122 A HA 0.533 4.860 4.320 0.012 0.000 0.279 122 A C 0.518 178.135 177.584 0.056 0.000 1.165 122 A CA -0.230 51.850 52.037 0.072 0.000 0.824 122 A CB -0.309 18.722 19.000 0.051 0.000 1.100 122 A HN 1.174 nan 8.150 nan 0.000 0.516 123 E N 4.461 124.691 120.200 0.049 0.000 2.373 123 E HA 0.220 4.577 4.350 0.012 0.000 0.267 123 E C -1.788 174.827 176.600 0.026 0.000 1.032 123 E CA -1.429 54.993 56.400 0.036 0.000 0.889 123 E CB 0.398 30.117 29.700 0.031 0.000 0.984 123 E HN 0.412 nan 8.360 nan 0.000 0.425 124 P HA -0.274 nan 4.420 nan 0.000 0.216 124 P C 1.340 178.648 177.300 0.014 0.000 1.157 124 P CA 1.899 65.009 63.100 0.017 0.000 0.880 124 P CB -0.243 31.466 31.700 0.015 0.000 0.791 125 G N -0.492 108.316 108.800 0.013 0.000 2.806 125 G HA2 -0.264 3.703 3.960 0.012 0.000 0.214 125 G HA3 -0.264 3.703 3.960 0.012 0.000 0.214 125 G C 1.649 176.555 174.900 0.009 0.000 1.331 125 G CA 1.482 46.587 45.100 0.010 0.000 0.807 125 G HN 0.393 nan 8.290 nan 0.000 0.644 126 S N -0.631 115.075 115.700 0.010 0.000 2.593 126 S HA 0.408 4.885 4.470 0.012 0.000 0.236 126 S C 1.514 176.119 174.600 0.008 0.000 0.991 126 S CA 0.952 59.157 58.200 0.007 0.000 0.963 126 S CB -0.168 63.035 63.200 0.005 0.000 0.865 126 S HN 1.568 nan 8.310 nan 0.000 0.488 127 G N 1.460 110.268 108.800 0.013 0.000 2.189 127 G HA2 -0.275 3.692 3.960 0.012 0.000 0.267 127 G HA3 -0.275 3.692 3.960 0.012 0.000 0.267 127 G C -0.156 174.752 174.900 0.014 0.000 0.975 127 G CA 0.469 45.577 45.100 0.014 0.000 0.644 127 G HN 0.589 nan 8.290 nan 0.000 0.537 128 E N -0.035 120.172 120.200 0.012 0.000 2.452 128 E HA 0.379 4.736 4.350 0.012 0.000 0.261 128 E C 0.777 177.394 176.600 0.029 0.000 0.987 128 E CA -0.116 56.289 56.400 0.009 0.000 0.926 128 E CB 0.484 30.191 29.700 0.012 0.000 0.934 128 E HN 0.393 nan 8.360 nan 0.000 0.452 129 L N 3.844 125.072 121.223 0.008 0.000 2.313 129 L HA 0.232 4.579 4.340 0.012 0.000 0.282 129 L C 0.006 176.981 176.870 0.176 0.000 1.092 129 L CA 0.077 54.951 54.840 0.057 0.000 0.831 129 L CB 0.204 42.187 42.059 -0.128 0.000 1.159 129 L HN 0.523 nan 8.230 nan 0.000 0.442 130 N N 3.802 122.668 118.700 0.277 0.000 2.328 130 N HA 0.459 5.206 4.740 0.012 0.000 0.299 130 N C -2.699 172.970 175.510 0.266 0.000 1.179 130 N CA -1.676 51.542 53.050 0.280 0.000 0.793 130 N CB 1.684 40.231 38.487 0.100 0.000 1.366 130 N HN 0.290 nan 8.380 nan 0.000 0.493 131 P HA 0.041 nan 4.420 nan 0.000 0.261 131 P C -0.229 176.860 177.300 -0.350 0.000 1.183 131 P CA 0.212 62.933 63.100 -0.632 0.000 0.761 131 P CB 0.416 31.369 31.700 -1.245 0.000 0.785 132 G N 4.439 113.131 108.800 -0.179 0.000 2.671 132 G HA2 0.576 4.543 3.960 0.012 0.000 0.275 132 G HA3 0.576 4.543 3.960 0.012 0.000 0.275 132 G C -2.568 172.286 174.900 -0.078 0.000 1.368 132 G CA -1.412 43.654 45.100 -0.057 0.000 1.044 132 G HN 0.296 nan 8.290 nan 0.000 0.543 133 P HA 0.364 nan 4.420 nan 0.000 0.274 133 P C -0.303 177.064 177.300 0.111 0.000 1.256 133 P CA -0.094 63.019 63.100 0.022 0.000 0.795 133 P CB 0.831 32.548 31.700 0.028 0.000 1.038 134 A N 0.851 123.738 122.820 0.111 0.000 2.477 134 A HA 0.295 4.622 4.320 0.012 0.000 0.246 134 A C 1.411 179.062 177.584 0.112 0.000 1.078 134 A CA 0.450 52.574 52.037 0.145 0.000 0.770 134 A CB -0.590 18.476 19.000 0.111 0.000 1.011 134 A HN 0.671 nan 8.150 nan 0.000 0.494 135 T N -0.718 113.904 114.554 0.113 0.000 3.014 135 T HA 0.259 4.616 4.350 0.012 0.000 0.250 135 T C 0.570 175.332 174.700 0.104 0.000 1.060 135 T CA 0.410 62.568 62.100 0.096 0.000 1.040 135 T CB -0.190 68.729 68.868 0.085 0.000 0.971 135 T HN 0.964 nan 8.240 nan 0.000 0.497 136 R N -0.137 120.431 120.500 0.113 0.000 2.734 136 R HA 0.639 4.986 4.340 0.012 0.000 0.271 136 R C -1.812 174.555 176.300 0.113 0.000 1.021 136 R CA -1.089 55.097 56.100 0.143 0.000 0.893 136 R CB 0.871 31.285 30.300 0.189 0.000 1.244 136 R HN 0.129 nan 8.270 nan 0.000 0.464 137 L N 1.452 122.743 121.223 0.113 0.000 2.322 137 L HA 0.633 4.980 4.340 0.012 0.000 0.279 137 L C -0.415 176.417 176.870 -0.063 0.000 1.036 137 L CA -1.275 53.556 54.840 -0.015 0.000 0.807 137 L CB 1.842 43.905 42.059 0.007 0.000 1.226 137 L HN 0.404 nan 8.230 nan 0.000 0.433 138 V N 2.990 122.726 119.914 -0.297 0.000 2.680 138 V HA 0.548 4.675 4.120 0.012 0.000 0.309 138 V C -1.151 174.600 176.094 -0.572 0.000 1.052 138 V CA -0.361 61.666 62.300 -0.456 0.000 0.908 138 V CB 2.004 33.481 31.823 -0.577 0.000 1.001 138 V HN 0.461 nan 8.190 nan 0.000 0.431 139 F N 3.962 123.767 119.950 -0.241 0.000 2.507 139 F HA 0.485 5.020 4.527 0.013 0.000 0.325 139 F C -0.098 175.595 175.800 -0.178 0.000 1.116 139 F CA -0.659 57.247 58.000 -0.157 0.000 0.930 139 F CB 1.795 40.762 39.000 -0.056 0.000 1.146 139 F HN 0.434 nan 8.300 nan 0.000 0.447 140 D N 3.779 124.148 120.400 -0.052 0.000 2.412 140 D HA 0.300 4.947 4.640 0.012 0.000 0.224 140 D C -1.106 175.184 176.300 -0.016 0.000 1.093 140 D CA -0.340 53.676 54.000 0.027 0.000 0.850 140 D CB 0.928 41.659 40.800 -0.115 0.000 1.046 140 D HN 0.245 nan 8.370 nan 0.000 0.507 141 L N 4.069 125.332 121.223 0.066 0.000 2.268 141 L HA 0.282 4.629 4.340 0.012 0.000 0.289 141 L C -0.034 176.850 176.870 0.023 0.000 1.064 141 L CA -0.270 54.581 54.840 0.017 0.000 0.824 141 L CB 0.987 43.066 42.059 0.034 0.000 1.202 141 L HN 0.313 nan 8.230 nan 0.000 0.433 142 D N 5.701 126.120 120.400 0.032 0.000 2.349 142 D HA 0.383 5.030 4.640 0.012 0.000 0.232 142 D C -2.501 173.872 176.300 0.122 0.000 1.071 142 D CA -1.730 52.325 54.000 0.091 0.000 0.832 142 D CB 1.685 42.580 40.800 0.158 0.000 1.086 142 D HN 0.179 nan 8.370 nan 0.000 0.504 143 P HA 0.245 nan 4.420 nan 0.000 0.281 143 P C 0.281 177.626 177.300 0.075 0.000 1.252 143 P CA -0.395 62.747 63.100 0.070 0.000 0.778 143 P CB 1.426 33.149 31.700 0.038 0.000 0.895 144 G N 2.822 111.668 108.800 0.076 0.000 2.588 144 G HA2 0.112 4.078 3.960 0.012 0.000 0.278 144 G HA3 0.112 4.078 3.960 0.012 0.000 0.278 144 G C -0.375 174.548 174.900 0.037 0.000 1.307 144 G CA -0.621 44.513 45.100 0.057 0.000 1.016 144 G HN 0.488 nan 8.290 nan 0.000 0.503 145 E N -0.349 119.868 120.200 0.027 0.000 2.558 145 E HA 0.269 4.626 4.350 0.012 0.000 0.255 145 E C 1.195 177.806 176.600 0.018 0.000 0.968 145 E CA 1.168 57.579 56.400 0.019 0.000 0.939 145 E CB 0.304 30.013 29.700 0.014 0.000 0.921 145 E HN 0.947 nan 8.360 nan 0.000 0.477 146 G N 2.242 111.050 108.800 0.014 0.000 2.159 146 G HA2 -0.282 3.685 3.960 0.012 0.000 0.256 146 G HA3 -0.282 3.685 3.960 0.012 0.000 0.256 146 G C 0.270 175.178 174.900 0.013 0.000 0.977 146 G CA 0.075 45.182 45.100 0.011 0.000 0.652 146 G HN 0.446 nan 8.290 nan 0.000 0.531 147 V N 3.500 123.425 119.914 0.018 0.000 2.455 147 V HA 0.454 4.581 4.120 0.012 0.000 0.273 147 V C 1.157 177.258 176.094 0.013 0.000 1.045 147 V CA -0.450 61.862 62.300 0.020 0.000 0.976 147 V CB 1.120 32.961 31.823 0.031 0.000 0.993 147 V HN 0.336 nan 8.190 nan 0.000 0.475 148 M N 4.546 124.152 119.600 0.010 0.000 2.157 148 M HA 0.274 4.761 4.480 0.012 0.000 0.304 148 M C 1.221 177.524 176.300 0.004 0.000 1.171 148 M CA -0.094 55.209 55.300 0.004 0.000 1.157 148 M CB 0.293 32.895 32.600 0.004 0.000 1.403 148 M HN 0.457 nan 8.290 nan 0.000 0.473 149 M N 0.746 120.344 119.600 -0.003 0.000 2.296 149 M HA -0.071 4.416 4.480 0.012 0.000 0.265 149 M C 1.970 178.271 176.300 0.003 0.000 1.064 149 M CA 1.398 56.694 55.300 -0.006 0.000 1.109 149 M CB -1.114 31.476 32.600 -0.017 0.000 1.396 149 M HN 0.873 nan 8.290 nan 0.000 0.430 150 A N -0.220 122.603 122.820 0.006 0.000 1.902 150 A HA -0.243 4.084 4.320 0.012 0.000 0.217 150 A C 2.055 179.651 177.584 0.020 0.000 1.181 150 A CA 1.926 53.971 52.037 0.013 0.000 0.623 150 A CB -0.788 18.218 19.000 0.011 0.000 0.818 150 A HN 0.606 nan 8.150 nan 0.000 0.443 151 Q N -0.436 119.375 119.800 0.018 0.000 2.084 151 Q HA -0.124 4.223 4.340 0.012 0.000 0.202 151 Q C 2.007 178.024 176.000 0.029 0.000 0.978 151 Q CA 1.432 57.249 55.803 0.024 0.000 0.844 151 Q CB -0.250 28.502 28.738 0.024 0.000 0.898 151 Q HN 0.663 nan 8.270 nan 0.000 0.426 152 L N 0.177 121.415 121.223 0.025 0.000 2.012 152 L HA -0.229 4.118 4.340 0.012 0.000 0.210 152 L C 2.547 179.441 176.870 0.039 0.000 1.073 152 L CA 1.287 56.143 54.840 0.027 0.000 0.748 152 L CB -0.569 41.496 42.059 0.009 0.000 0.891 152 L HN 0.376 nan 8.230 nan 0.000 0.431 153 A N -0.596 122.249 122.820 0.041 0.000 1.898 153 A HA -0.255 4.072 4.320 0.012 0.000 0.216 153 A C 2.224 179.867 177.584 0.099 0.000 1.181 153 A CA 1.733 53.815 52.037 0.076 0.000 0.620 153 A CB -0.495 18.543 19.000 0.063 0.000 0.819 153 A HN 0.509 nan 8.150 nan 0.000 0.442 154 E N -0.042 120.193 120.200 0.059 0.000 2.051 154 E HA -0.150 4.206 4.350 0.012 0.000 0.192 154 E C 1.839 178.461 176.600 0.037 0.000 0.991 154 E CA 1.646 58.071 56.400 0.042 0.000 0.799 154 E CB -0.158 29.557 29.700 0.025 0.000 0.748 154 E HN 0.302 nan 8.360 nan 0.000 0.449 155 V N 1.347 121.285 119.914 0.039 0.000 2.343 155 V HA -0.261 3.866 4.120 0.012 0.000 0.247 155 V C 2.514 178.629 176.094 0.034 0.000 1.051 155 V CA 1.776 64.093 62.300 0.029 0.000 1.036 155 V CB -0.837 31.007 31.823 0.035 0.000 0.654 155 V HN 0.465 nan 8.190 nan 0.000 0.451 156 A N -0.115 122.757 122.820 0.087 0.000 1.908 156 A HA -0.244 4.083 4.320 0.012 0.000 0.218 156 A C 2.393 180.095 177.584 0.196 0.000 1.181 156 A CA 1.900 54.042 52.037 0.174 0.000 0.627 156 A CB -0.514 18.633 19.000 0.245 0.000 0.818 156 A HN 0.497 nan 8.150 nan 0.000 0.445 157 R N -0.730 119.850 120.500 0.134 0.000 2.096 157 R HA -0.071 4.276 4.340 0.012 0.000 0.235 157 R C 2.473 178.683 176.300 -0.150 0.000 1.127 157 R CA 1.105 57.146 56.100 -0.099 0.000 0.968 157 R CB -0.423 29.840 30.300 -0.062 0.000 0.861 157 R HN 0.531 nan 8.270 nan 0.000 0.440 158 A N 0.598 123.373 122.820 -0.076 0.000 1.902 158 A HA -0.114 4.213 4.320 0.012 0.000 0.217 158 A C 2.316 179.827 177.584 -0.121 0.000 1.181 158 A CA 1.359 53.344 52.037 -0.087 0.000 0.623 158 A CB -0.457 18.513 19.000 -0.050 0.000 0.818 158 A HN 0.113 nan 8.150 nan 0.000 0.443 159 V N 0.263 120.097 119.914 -0.134 0.000 2.295 159 V HA -0.251 3.876 4.120 0.012 0.000 0.246 159 V C 2.656 178.620 176.094 -0.217 0.000 1.049 159 V CA 2.181 64.343 62.300 -0.230 0.000 1.024 159 V CB -0.857 30.762 31.823 -0.339 0.000 0.648 159 V HN 0.659 nan 8.190 nan 0.000 0.447 160 R N 0.303 120.689 120.500 -0.189 0.000 2.083 160 R HA -0.224 4.123 4.340 0.012 0.000 0.237 160 R C 2.038 178.189 176.300 -0.247 0.000 1.137 160 R CA 2.341 58.285 56.100 -0.259 0.000 0.951 160 R CB -0.554 29.365 30.300 -0.635 0.000 0.851 160 R HN 0.512 nan 8.270 nan 0.000 0.434 161 D N 0.735 120.991 120.400 -0.240 0.000 2.123 161 D HA -0.175 4.472 4.640 0.012 0.000 0.196 161 D C 2.033 178.257 176.300 -0.128 0.000 0.992 161 D CA 1.094 54.986 54.000 -0.181 0.000 0.833 161 D CB -0.229 40.478 40.800 -0.155 0.000 0.954 161 D HN 0.304 nan 8.370 nan 0.000 0.455 162 L N 0.015 121.167 121.223 -0.120 0.000 2.093 162 L HA -0.087 4.260 4.340 0.012 0.000 0.208 162 L C 2.441 179.273 176.870 -0.064 0.000 1.085 162 L CA 0.534 55.323 54.840 -0.086 0.000 0.755 162 L CB -0.216 41.790 42.059 -0.088 0.000 0.904 162 L HN 0.035 nan 8.230 nan 0.000 0.435 163 L N -0.691 120.487 121.223 -0.075 0.000 2.109 163 L HA -0.102 4.245 4.340 0.012 0.000 0.207 163 L C 2.844 179.699 176.870 -0.024 0.000 1.086 163 L CA 0.887 55.713 54.840 -0.022 0.000 0.760 163 L CB -0.721 41.340 42.059 0.002 0.000 0.910 163 L HN 0.184 nan 8.230 nan 0.000 0.437 164 A N 0.002 122.782 122.820 -0.067 0.000 1.933 164 A HA -0.229 4.098 4.320 0.012 0.000 0.218 164 A C 1.874 179.430 177.584 -0.047 0.000 1.175 164 A CA 1.901 53.897 52.037 -0.069 0.000 0.628 164 A CB -0.492 18.438 19.000 -0.116 0.000 0.814 164 A HN 0.343 nan 8.150 nan 0.000 0.444 165 D N 0.049 120.421 120.400 -0.048 0.000 2.263 165 D HA -0.112 4.535 4.640 0.012 0.000 0.208 165 D C 1.466 177.756 176.300 -0.017 0.000 0.971 165 D CA 1.462 55.441 54.000 -0.034 0.000 0.867 165 D CB -0.254 40.524 40.800 -0.036 0.000 0.929 165 D HN 0.771 nan 8.370 nan 0.000 0.492 166 I N -4.482 116.084 120.570 -0.006 0.000 3.889 166 I HA 0.430 4.607 4.170 0.012 0.000 0.332 166 I C 1.051 177.179 176.117 0.018 0.000 1.493 166 I CA -0.047 61.259 61.300 0.009 0.000 1.158 166 I CB 0.283 38.296 38.000 0.021 0.000 1.117 166 I HN -0.066 nan 8.210 nan 0.000 0.411 167 G N 1.785 110.590 108.800 0.009 0.000 2.143 167 G HA2 -0.221 3.746 3.960 0.012 0.000 0.249 167 G HA3 -0.221 3.746 3.960 0.012 0.000 0.249 167 G C -0.061 174.858 174.900 0.031 0.000 0.981 167 G CA 0.063 45.172 45.100 0.016 0.000 0.665 167 G HN 0.410 nan 8.290 nan 0.000 0.528 168 L N 0.252 121.497 121.223 0.035 0.000 2.343 168 L HA 0.714 5.061 4.340 0.012 0.000 0.275 168 L C 0.583 177.479 176.870 0.045 0.000 1.056 168 L CA -1.275 53.605 54.840 0.066 0.000 0.804 168 L CB 1.821 43.938 42.059 0.097 0.000 1.203 168 L HN -0.063 nan 8.230 nan 0.000 0.440 169 V N 0.856 120.818 119.914 0.080 0.000 2.547 169 V HA 0.507 4.634 4.120 0.012 0.000 0.299 169 V C -0.039 176.086 176.094 0.053 0.000 1.040 169 V CA -0.403 61.904 62.300 0.011 0.000 0.913 169 V CB 1.909 33.743 31.823 0.020 0.000 0.992 169 V HN 0.805 nan 8.190 nan 0.000 0.449 170 T N 4.358 118.881 114.554 -0.051 0.000 2.861 170 T HA 0.680 5.037 4.350 0.012 0.000 0.287 170 T C -0.977 173.783 174.700 0.100 0.000 1.003 170 T CA -0.173 62.028 62.100 0.169 0.000 0.977 170 T CB 1.034 70.055 68.868 0.256 0.000 0.996 170 T HN 0.299 nan 8.240 nan 0.000 0.448 171 F N 4.167 124.312 119.950 0.326 0.000 2.477 171 F HA 0.450 4.985 4.527 0.013 0.000 0.335 171 F C -2.187 173.607 175.800 -0.009 0.000 1.130 171 F CA -2.405 55.680 58.000 0.142 0.000 0.948 171 F CB 2.057 41.120 39.000 0.104 0.000 1.154 171 F HN 0.265 nan 8.300 nan 0.000 0.439 172 P HA 0.370 nan 4.420 nan 0.000 0.286 172 P C -1.043 176.168 177.300 -0.149 0.000 1.261 172 P CA -0.460 62.443 63.100 -0.328 0.000 0.821 172 P CB 2.285 33.468 31.700 -0.861 0.000 1.013 173 V N 1.986 121.862 119.914 -0.065 0.000 2.509 173 V HA 0.196 4.323 4.120 0.012 0.000 0.289 173 V C 0.339 176.369 176.094 -0.108 0.000 1.026 173 V CA -0.660 61.608 62.300 -0.053 0.000 0.872 173 V CB 1.398 33.276 31.823 0.092 0.000 1.017 173 V HN 0.673 nan 8.190 nan 0.000 0.436 174 T N 0.561 115.027 114.554 -0.146 0.000 2.888 174 T HA 0.116 4.473 4.350 0.012 0.000 0.301 174 T C 1.390 175.977 174.700 -0.188 0.000 1.001 174 T CA 0.323 62.324 62.100 -0.165 0.000 1.147 174 T CB 1.199 69.987 68.868 -0.133 0.000 0.931 174 T HN 0.887 nan 8.240 nan 0.000 0.541 175 S N 2.126 117.657 115.700 -0.281 0.000 2.481 175 S HA 0.216 4.693 4.470 0.012 0.000 0.231 175 S C 2.051 176.568 174.600 -0.139 0.000 0.996 175 S CA 0.411 58.421 58.200 -0.317 0.000 0.942 175 S CB -0.880 61.983 63.200 -0.562 0.000 0.768 175 S HN 1.960 nan 8.310 nan 0.000 0.520 176 G N -0.079 108.652 108.800 -0.116 0.000 2.195 176 G HA2 -0.288 3.678 3.960 0.012 0.000 0.246 176 G HA3 -0.288 3.678 3.960 0.012 0.000 0.246 176 G C 0.627 175.490 174.900 -0.062 0.000 0.984 176 G CA 0.579 45.632 45.100 -0.078 0.000 0.633 176 G HN 0.693 nan 8.290 nan 0.000 0.525 177 S N -0.956 114.705 115.700 -0.064 0.000 3.641 177 S HA 0.533 5.010 4.470 0.012 0.000 0.180 177 S C 1.701 176.274 174.600 -0.045 0.000 0.854 177 S CA 0.959 59.138 58.200 -0.035 0.000 1.343 177 S CB 0.395 63.596 63.200 0.001 0.000 0.685 177 S HN 0.260 nan 8.310 nan 0.000 0.724 178 K N -0.232 120.147 120.400 -0.034 0.000 2.313 178 K HA 0.284 4.611 4.320 0.012 0.000 0.197 178 K C 0.944 177.516 176.600 -0.047 0.000 1.061 178 K CA 0.404 56.672 56.287 -0.031 0.000 0.980 178 K CB 0.305 32.803 32.500 -0.002 0.000 0.888 178 K HN 0.461 nan 8.250 nan 0.000 0.502 179 G N 0.411 109.168 108.800 -0.073 0.000 3.008 179 G HA2 0.559 4.526 3.960 0.012 0.000 0.181 179 G HA3 0.559 4.526 3.960 0.012 0.000 0.181 179 G C -1.454 173.338 174.900 -0.180 0.000 1.309 179 G CA -0.543 44.503 45.100 -0.090 0.000 1.009 179 G HN 0.046 nan 8.290 nan 0.000 0.584 180 L N -0.161 120.957 121.223 -0.174 0.000 2.436 180 L HA 0.501 4.848 4.340 0.012 0.000 0.268 180 L C -1.110 175.689 176.870 -0.120 0.000 0.974 180 L CA -0.796 53.939 54.840 -0.175 0.000 0.826 180 L CB 2.138 44.148 42.059 -0.082 0.000 1.291 180 L HN 0.671 nan 8.230 nan 0.000 0.406 181 H N 4.560 123.601 119.070 -0.047 0.000 2.463 181 H HA 0.560 5.124 4.556 0.013 0.000 0.332 181 H C -0.913 174.374 175.328 -0.068 0.000 1.127 181 H CA -0.841 55.152 56.048 -0.091 0.000 1.238 181 H CB 1.936 31.617 29.762 -0.134 0.000 1.478 181 H HN 0.352 nan 8.280 nan 0.000 0.499 182 L N 3.644 124.903 121.223 0.060 0.000 2.333 182 L HA 0.360 4.707 4.340 0.012 0.000 0.280 182 L C -1.160 175.748 176.870 0.063 0.000 1.004 182 L CA -0.724 54.197 54.840 0.136 0.000 0.820 182 L CB 0.929 43.109 42.059 0.202 0.000 1.247 182 L HN 0.555 nan 8.230 nan 0.000 0.416 183 Y N 0.888 121.351 120.300 0.271 0.000 2.377 183 Y HA 0.516 5.071 4.550 0.009 0.000 0.339 183 Y C 0.190 176.309 175.900 0.365 0.000 1.011 183 Y CA -0.550 57.701 58.100 0.251 0.000 1.093 183 Y CB 2.491 41.033 38.460 0.137 0.000 1.201 183 Y HN 0.373 nan 8.280 nan 0.000 0.455 184 T N 5.609 120.434 114.554 0.452 0.000 2.949 184 T HA 0.305 4.662 4.350 0.012 0.000 0.300 184 T C -2.954 171.936 174.700 0.318 0.000 0.988 184 T CA -1.617 60.727 62.100 0.407 0.000 0.993 184 T CB 1.465 70.540 68.868 0.344 0.000 0.984 184 T HN 0.239 nan 8.240 nan 0.000 0.442 185 P HA 0.291 nan 4.420 nan 0.000 0.276 185 P C -0.587 176.818 177.300 0.176 0.000 1.230 185 P CA -0.477 62.750 63.100 0.211 0.000 0.776 185 P CB 0.863 32.679 31.700 0.192 0.000 0.888 186 L N 2.986 124.292 121.223 0.137 0.000 2.350 186 L HA 0.198 4.545 4.340 0.012 0.000 0.275 186 L C 1.607 178.535 176.870 0.097 0.000 1.099 186 L CA -0.398 54.510 54.840 0.112 0.000 0.808 186 L CB 0.464 42.581 42.059 0.096 0.000 1.149 186 L HN 0.315 nan 8.230 nan 0.000 0.442 187 D N 1.183 121.634 120.400 0.085 0.000 2.084 187 D HA -0.073 4.574 4.640 0.012 0.000 0.199 187 D C 0.285 176.621 176.300 0.061 0.000 0.981 187 D CA 1.174 55.218 54.000 0.072 0.000 0.841 187 D CB 0.261 41.099 40.800 0.064 0.000 0.997 187 D HN 0.643 nan 8.370 nan 0.000 0.454 188 E N 2.268 122.501 120.200 0.055 0.000 2.174 188 E HA 0.436 4.792 4.350 0.012 0.000 0.282 188 E C -2.558 174.072 176.600 0.051 0.000 0.992 188 E CA -2.068 54.360 56.400 0.047 0.000 0.803 188 E CB 1.210 30.933 29.700 0.039 0.000 1.090 188 E HN -0.057 nan 8.360 nan 0.000 0.396 189 P HA 0.109 nan 4.420 nan 0.000 0.274 189 P C -0.886 176.439 177.300 0.042 0.000 1.231 189 P CA -0.561 62.571 63.100 0.053 0.000 0.790 189 P CB 1.093 32.827 31.700 0.056 0.000 0.951 190 V N 0.956 120.895 119.914 0.042 0.000 3.040 190 V HA 0.514 4.641 4.120 0.012 0.000 0.312 190 V C -0.126 175.981 176.094 0.022 0.000 1.115 190 V CA -0.682 61.636 62.300 0.029 0.000 0.998 190 V CB 2.160 34.002 31.823 0.033 0.000 1.042 190 V HN 0.810 nan 8.190 nan 0.000 0.433 191 S N 3.347 119.050 115.700 0.004 0.000 2.566 191 S HA 0.070 4.546 4.470 0.012 0.000 0.280 191 S C 1.182 175.781 174.600 -0.001 0.000 1.343 191 S CA 0.581 58.771 58.200 -0.016 0.000 1.036 191 S CB 1.031 64.215 63.200 -0.027 0.000 0.866 191 S HN 0.913 nan 8.310 nan 0.000 0.526 192 S N 1.222 116.912 115.700 -0.017 0.000 2.383 192 S HA -0.123 4.354 4.470 0.012 0.000 0.229 192 S C 1.957 176.571 174.600 0.024 0.000 1.030 192 S CA 1.177 59.391 58.200 0.023 0.000 1.002 192 S CB -0.484 62.727 63.200 0.018 0.000 0.829 192 S HN 0.757 nan 8.310 nan 0.000 0.467 193 R N 0.573 121.075 120.500 0.004 0.000 2.083 193 R HA -0.115 4.232 4.340 0.012 0.000 0.237 193 R C 2.458 178.769 176.300 0.019 0.000 1.137 193 R CA 1.572 57.681 56.100 0.016 0.000 0.951 193 R CB -0.699 29.601 30.300 0.000 0.000 0.851 193 R HN 0.468 nan 8.270 nan 0.000 0.434 194 G N -0.507 108.300 108.800 0.012 0.000 2.421 194 G HA2 -0.177 3.790 3.960 0.012 0.000 0.217 194 G HA3 -0.177 3.790 3.960 0.012 0.000 0.217 194 G C 1.449 176.360 174.900 0.019 0.000 1.143 194 G CA 0.591 45.698 45.100 0.012 0.000 0.784 194 G HN 0.460 nan 8.290 nan 0.000 0.541 195 A N 0.394 123.230 122.820 0.026 0.000 1.933 195 A HA 0.006 4.333 4.320 0.012 0.000 0.218 195 A C 2.500 180.097 177.584 0.021 0.000 1.175 195 A CA 2.361 54.414 52.037 0.027 0.000 0.628 195 A CB -0.744 18.274 19.000 0.031 0.000 0.814 195 A HN 0.275 nan 8.150 nan 0.000 0.444 196 T N -0.485 114.095 114.554 0.044 0.000 2.812 196 T HA -0.069 4.288 4.350 0.012 0.000 0.264 196 T C 1.906 176.634 174.700 0.046 0.000 1.042 196 T CA 1.311 63.470 62.100 0.099 0.000 1.140 196 T CB -0.382 68.583 68.868 0.161 0.000 0.870 196 T HN 0.144 nan 8.240 nan 0.000 0.445 197 V N 1.945 121.860 119.914 0.003 0.000 2.252 197 V HA -0.179 3.948 4.120 0.012 0.000 0.249 197 V C 2.426 178.490 176.094 -0.051 0.000 1.056 197 V CA 1.696 63.965 62.300 -0.051 0.000 1.022 197 V CB -0.747 31.058 31.823 -0.030 0.000 0.641 197 V HN 0.341 nan 8.190 nan 0.000 0.445 198 L N 0.787 122.008 121.223 -0.002 0.000 2.017 198 L HA -0.053 4.294 4.340 0.012 0.000 0.208 198 L C 2.451 179.366 176.870 0.075 0.000 1.073 198 L CA 2.430 57.288 54.840 0.031 0.000 0.745 198 L CB -1.151 40.939 42.059 0.053 0.000 0.894 198 L HN 0.217 nan 8.230 nan 0.000 0.432 199 A N -0.495 122.368 122.820 0.072 0.000 1.908 199 A HA -0.291 4.036 4.320 0.012 0.000 0.218 199 A C 2.475 180.167 177.584 0.179 0.000 1.181 199 A CA 2.106 54.224 52.037 0.134 0.000 0.627 199 A CB -0.698 18.183 19.000 -0.199 0.000 0.818 199 A HN 0.530 nan 8.150 nan 0.000 0.445 200 K N -0.516 119.828 120.400 -0.092 0.000 2.063 200 K HA -0.193 4.134 4.320 0.012 0.000 0.208 200 K C 2.352 178.762 176.600 -0.316 0.000 1.048 200 K CA 1.605 57.531 56.287 -0.602 0.000 0.928 200 K CB -0.195 31.696 32.500 -1.015 0.000 0.713 200 K HN 0.467 nan 8.250 nan 0.000 0.442 201 R N 0.251 120.661 120.500 -0.151 0.000 2.081 201 R HA -0.110 4.237 4.340 0.012 0.000 0.235 201 R C 2.013 178.305 176.300 -0.014 0.000 1.131 201 R CA 1.442 57.494 56.100 -0.079 0.000 0.960 201 R CB -0.146 30.127 30.300 -0.044 0.000 0.856 201 R HN 0.067 nan 8.270 nan 0.000 0.436 202 V N 1.051 121.002 119.914 0.062 0.000 2.307 202 V HA -0.212 3.915 4.120 0.012 0.000 0.245 202 V C 2.502 178.636 176.094 0.066 0.000 1.045 202 V CA 1.910 64.256 62.300 0.077 0.000 1.024 202 V CB -0.683 31.226 31.823 0.145 0.000 0.651 202 V HN 0.559 nan 8.190 nan 0.000 0.449 203 A N -0.927 121.980 122.820 0.146 0.000 1.902 203 A HA -0.298 4.029 4.320 0.012 0.000 0.217 203 A C 2.170 179.810 177.584 0.093 0.000 1.181 203 A CA 2.057 54.199 52.037 0.175 0.000 0.623 203 A CB -0.484 18.730 19.000 0.356 0.000 0.818 203 A HN 0.623 nan 8.150 nan 0.000 0.443 204 Q N -1.256 118.552 119.800 0.014 0.000 2.123 204 Q HA -0.114 4.233 4.340 0.012 0.000 0.199 204 Q C 2.382 178.387 176.000 0.008 0.000 0.966 204 Q CA 1.242 57.045 55.803 0.001 0.000 0.845 204 Q CB -0.146 28.555 28.738 -0.060 0.000 0.907 204 Q HN 0.670 nan 8.270 nan 0.000 0.439 205 R N 0.474 120.974 120.500 -0.001 0.000 2.073 205 R HA -0.181 4.166 4.340 0.012 0.000 0.234 205 R C 2.182 178.483 176.300 0.003 0.000 1.134 205 R CA 1.150 57.248 56.100 -0.004 0.000 0.952 205 R CB -0.222 30.072 30.300 -0.010 0.000 0.850 205 R HN 0.205 nan 8.270 nan 0.000 0.433 206 L N 1.501 122.729 121.223 0.008 0.000 2.056 206 L HA -0.136 4.211 4.340 0.012 0.000 0.207 206 L C 2.201 179.087 176.870 0.027 0.000 1.078 206 L CA 1.975 56.820 54.840 0.008 0.000 0.749 206 L CB -0.612 41.447 42.059 -0.001 0.000 0.901 206 L HN 0.265 nan 8.230 nan 0.000 0.433 207 E N -0.737 119.493 120.200 0.050 0.000 2.085 207 E HA -0.335 4.022 4.350 0.012 0.000 0.194 207 E C 2.103 178.725 176.600 0.038 0.000 0.994 207 E CA 1.581 58.017 56.400 0.060 0.000 0.801 207 E CB -0.217 29.535 29.700 0.086 0.000 0.743 207 E HN 0.793 nan 8.360 nan 0.000 0.453 208 Q N 0.010 119.825 119.800 0.026 0.000 2.124 208 Q HA -0.144 4.203 4.340 0.012 0.000 0.202 208 Q C 2.028 178.035 176.000 0.011 0.000 0.977 208 Q CA 1.581 57.393 55.803 0.016 0.000 0.850 208 Q CB -0.264 28.478 28.738 0.008 0.000 0.901 208 Q HN 0.249 nan 8.270 nan 0.000 0.429 209 A N 1.857 124.682 122.820 0.008 0.000 1.929 209 A HA 0.012 4.339 4.320 0.012 0.000 0.216 209 A C 1.602 179.190 177.584 0.007 0.000 1.176 209 A CA 1.277 53.316 52.037 0.003 0.000 0.628 209 A CB -0.224 18.773 19.000 -0.004 0.000 0.816 209 A HN 0.668 nan 8.150 nan 0.000 0.444 210 M N -2.612 116.997 119.600 0.015 0.000 2.850 210 M HA 0.325 4.812 4.480 0.012 0.000 0.288 210 M C -2.560 173.757 176.300 0.028 0.000 1.450 210 M CA -1.524 53.786 55.300 0.018 0.000 0.555 210 M CB 1.454 34.063 32.600 0.016 0.000 1.507 210 M HN -0.094 nan 8.290 nan 0.000 0.415 211 P HA -0.089 nan 4.420 nan 0.000 0.222 211 P C 1.233 178.553 177.300 0.035 0.000 1.147 211 P CA 1.797 64.918 63.100 0.035 0.000 0.790 211 P CB 0.199 31.916 31.700 0.028 0.000 0.780 212 A N -0.671 122.166 122.820 0.028 0.000 2.119 212 A HA 0.026 4.353 4.320 0.012 0.000 0.216 212 A C 2.134 179.737 177.584 0.032 0.000 1.152 212 A CA 0.887 52.940 52.037 0.027 0.000 0.708 212 A CB -1.008 18.003 19.000 0.020 0.000 0.805 212 A HN 0.198 nan 8.150 nan 0.000 0.460 213 L N -1.643 119.602 121.223 0.037 0.000 2.672 213 L HA 0.253 4.600 4.340 0.012 0.000 0.236 213 L C -0.455 176.451 176.870 0.059 0.000 1.092 213 L CA 0.031 54.896 54.840 0.041 0.000 0.887 213 L CB 0.741 42.819 42.059 0.032 0.000 1.168 213 L HN 0.033 nan 8.230 nan 0.000 0.502 214 V N -0.629 119.326 119.914 0.069 0.000 2.709 214 V HA 0.449 4.576 4.120 0.012 0.000 0.308 214 V C -0.543 175.624 176.094 0.122 0.000 1.062 214 V CA -0.432 61.927 62.300 0.099 0.000 0.901 214 V CB 2.379 34.252 31.823 0.084 0.000 1.003 214 V HN 0.039 nan 8.190 nan 0.000 0.425 215 T N 1.254 115.919 114.554 0.185 0.000 2.893 215 T HA 0.404 4.761 4.350 0.012 0.000 0.291 215 T C 0.738 175.664 174.700 0.377 0.000 1.028 215 T CA 0.236 62.463 62.100 0.212 0.000 0.995 215 T CB 1.742 70.693 68.868 0.138 0.000 1.051 215 T HN 0.891 nan 8.240 nan 0.000 0.470 216 S N 1.887 117.804 115.700 0.361 0.000 2.556 216 S HA 0.223 4.700 4.470 0.012 0.000 0.216 216 S C 0.720 175.744 174.600 0.706 0.000 0.970 216 S CA 0.037 58.574 58.200 0.561 0.000 0.912 216 S CB -0.354 63.072 63.200 0.377 0.000 0.790 216 S HN 0.928 nan 8.310 nan 0.000 0.504 217 T N -1.694 113.059 114.554 0.331 0.000 2.885 217 T HA 0.564 4.921 4.350 0.012 0.000 0.285 217 T C 0.547 174.884 174.700 -0.606 0.000 1.019 217 T CA -0.875 61.258 62.100 0.056 0.000 1.010 217 T CB 1.635 70.534 68.868 0.051 0.000 1.022 217 T HN 0.074 nan 8.240 nan 0.000 0.466 218 M N 1.711 120.889 119.600 -0.703 0.000 2.419 218 M HA 0.050 4.537 4.480 0.012 0.000 0.264 218 M C 1.283 177.255 176.300 -0.547 0.000 1.082 218 M CA 0.613 55.292 55.300 -1.035 0.000 1.119 218 M CB -0.065 32.288 32.600 -0.410 0.000 1.398 218 M HN 0.892 nan 8.290 nan 0.000 0.453 219 T N 1.181 115.548 114.554 -0.313 0.000 2.750 219 T HA -0.107 4.250 4.350 0.012 0.000 0.277 219 T C 0.843 175.451 174.700 -0.154 0.000 0.996 219 T CA 0.566 62.563 62.100 -0.171 0.000 1.195 219 T CB 0.367 69.176 68.868 -0.099 0.000 0.963 219 T HN 0.473 nan 8.240 nan 0.000 0.516 220 K N 3.496 123.831 120.400 -0.109 0.000 2.103 220 K HA -0.118 4.209 4.320 0.012 0.000 0.207 220 K C 2.418 178.989 176.600 -0.049 0.000 1.048 220 K CA 1.944 58.187 56.287 -0.074 0.000 0.930 220 K CB -0.281 32.194 32.500 -0.043 0.000 0.716 220 K HN 0.766 nan 8.250 nan 0.000 0.444 221 S N -0.069 115.607 115.700 -0.041 0.000 2.423 221 S HA -0.047 4.430 4.470 0.012 0.000 0.231 221 S C 1.321 175.908 174.600 -0.022 0.000 1.014 221 S CA 0.583 58.768 58.200 -0.025 0.000 0.965 221 S CB -0.016 63.173 63.200 -0.019 0.000 0.785 221 S HN 0.177 nan 8.310 nan 0.000 0.495 222 L N 0.691 121.894 121.223 -0.033 0.000 2.685 222 L HA 0.431 4.778 4.340 0.012 0.000 0.233 222 L C 1.925 178.783 176.870 -0.020 0.000 1.173 222 L CA 0.421 55.248 54.840 -0.022 0.000 0.961 222 L CB -0.982 41.064 42.059 -0.022 0.000 1.217 222 L HN 0.310 nan 8.230 nan 0.000 0.478 223 R N 0.147 120.631 120.500 -0.026 0.000 2.280 223 R HA 0.268 4.614 4.340 0.012 0.000 0.195 223 R C 1.036 177.348 176.300 0.019 0.000 0.935 223 R CA 0.128 56.223 56.100 -0.008 0.000 1.033 223 R CB 0.405 30.687 30.300 -0.031 0.000 0.964 223 R HN 0.248 nan 8.270 nan 0.000 0.489 224 A N 0.672 123.499 122.820 0.012 0.000 2.566 224 A HA 0.291 4.618 4.320 0.012 0.000 0.245 224 A C 1.218 178.815 177.584 0.023 0.000 1.056 224 A CA 0.997 53.044 52.037 0.016 0.000 0.757 224 A CB -0.493 18.513 19.000 0.010 0.000 0.979 224 A HN 0.555 nan 8.150 nan 0.000 0.508 225 G N 1.959 110.775 108.800 0.025 0.000 2.189 225 G HA2 -0.259 3.708 3.960 0.012 0.000 0.267 225 G HA3 -0.259 3.708 3.960 0.012 0.000 0.267 225 G C 0.210 175.132 174.900 0.037 0.000 0.975 225 G CA 1.069 46.185 45.100 0.027 0.000 0.644 225 G HN 0.901 nan 8.290 nan 0.000 0.537 226 K N -0.276 120.153 120.400 0.049 0.000 2.318 226 K HA 0.626 4.953 4.320 0.012 0.000 0.249 226 K C -0.348 176.309 176.600 0.094 0.000 0.942 226 K CA -0.985 55.343 56.287 0.068 0.000 0.808 226 K CB 2.991 35.535 32.500 0.073 0.000 1.189 226 K HN -0.001 nan 8.250 nan 0.000 0.428 227 V N 3.174 123.150 119.914 0.105 0.000 2.432 227 V HA 0.100 4.227 4.120 0.012 0.000 0.271 227 V C -0.289 175.934 176.094 0.214 0.000 1.046 227 V CA -0.535 61.842 62.300 0.128 0.000 0.945 227 V CB 0.060 31.935 31.823 0.087 0.000 0.992 227 V HN 0.550 nan 8.190 nan 0.000 0.471 228 F N 6.839 126.823 119.950 0.056 0.000 2.462 228 F HA 0.309 4.843 4.527 0.012 0.000 0.360 228 F C 0.313 176.168 175.800 0.093 0.000 1.134 228 F CA -0.713 57.328 58.000 0.069 0.000 1.148 228 F CB 0.652 39.679 39.000 0.045 0.000 1.147 228 F HN 0.252 nan 8.300 nan 0.000 0.550 229 V N 6.642 126.602 119.914 0.077 0.000 2.313 229 V HA 0.037 4.164 4.120 0.012 0.000 0.252 229 V C -0.022 175.932 176.094 -0.232 0.000 1.112 229 V CA -0.479 61.805 62.300 -0.026 0.000 0.984 229 V CB 0.113 32.023 31.823 0.144 0.000 1.157 229 V HN 0.554 nan 8.190 nan 0.000 0.493 230 D N 5.235 125.200 120.400 -0.726 0.000 2.336 230 D HA 0.100 4.747 4.640 0.012 0.000 0.249 230 D C 0.913 176.969 176.300 -0.406 0.000 1.213 230 D CA -0.580 52.816 54.000 -1.006 0.000 0.870 230 D CB 0.616 40.714 40.800 -1.170 0.000 1.076 230 D HN 0.637 nan 8.370 nan 0.000 0.483 231 W N 2.907 124.118 121.300 -0.148 0.000 3.114 231 W HA 0.035 4.701 4.660 0.010 0.000 0.279 231 W C 1.056 177.476 176.519 -0.165 0.000 1.277 231 W CA 0.224 57.469 57.345 -0.166 0.000 1.630 231 W CB -1.146 28.303 29.460 -0.018 0.000 1.087 231 W HN 0.429 nan 8.180 nan 0.000 0.637 232 S N 0.834 116.067 115.700 -0.779 0.000 2.489 232 S HA -0.149 4.328 4.470 0.012 0.000 0.228 232 S C 1.535 175.972 174.600 -0.272 0.000 0.995 232 S CA 0.735 58.529 58.200 -0.676 0.000 0.934 232 S CB -0.542 62.069 63.200 -0.983 0.000 0.771 232 S HN 0.359 nan 8.310 nan 0.000 0.522 233 Q N 0.974 120.615 119.800 -0.265 0.000 2.482 233 Q HA 0.171 4.518 4.340 0.012 0.000 0.209 233 Q C 1.141 177.063 176.000 -0.130 0.000 0.961 233 Q CA 0.350 56.040 55.803 -0.188 0.000 0.945 233 Q CB -0.175 28.425 28.738 -0.229 0.000 1.012 233 Q HN 0.615 nan 8.270 nan 0.000 0.515 234 N N 0.379 119.014 118.700 -0.108 0.000 2.494 234 N HA -0.056 4.691 4.740 0.012 0.000 0.182 234 N C 0.586 176.120 175.510 0.039 0.000 1.076 234 N CA 0.187 53.212 53.050 -0.042 0.000 0.908 234 N CB 0.192 38.642 38.487 -0.062 0.000 0.967 234 N HN 0.062 nan 8.380 nan 0.000 0.449 235 S N 0.073 115.797 115.700 0.039 0.000 2.552 235 S HA 0.085 4.562 4.470 0.012 0.000 0.289 235 S C 1.639 176.300 174.600 0.102 0.000 1.304 235 S CA -0.119 58.119 58.200 0.064 0.000 1.063 235 S CB 1.075 64.300 63.200 0.042 0.000 0.848 235 S HN 0.329 nan 8.310 nan 0.000 0.499 236 G N 2.522 111.387 108.800 0.108 0.000 2.462 236 G HA2 -0.182 3.785 3.960 0.012 0.000 0.220 236 G HA3 -0.182 3.785 3.960 0.012 0.000 0.220 236 G C 1.476 176.533 174.900 0.261 0.000 1.121 236 G CA 0.884 46.093 45.100 0.182 0.000 0.758 236 G HN 1.109 nan 8.290 nan 0.000 0.559 237 S N -0.875 114.898 115.700 0.121 0.000 2.593 237 S HA 0.293 4.770 4.470 0.012 0.000 0.217 237 S C 0.852 175.474 174.600 0.037 0.000 0.966 237 S CA -0.090 58.161 58.200 0.085 0.000 0.914 237 S CB 0.368 63.592 63.200 0.039 0.000 0.776 237 S HN 0.069 nan 8.310 nan 0.000 0.523 238 K N 2.429 122.845 120.400 0.027 0.000 2.123 238 K HA 0.529 4.856 4.320 0.012 0.000 0.248 238 K C 0.050 176.621 176.600 -0.050 0.000 0.969 238 K CA -0.114 56.155 56.287 -0.029 0.000 0.882 238 K CB 1.597 34.066 32.500 -0.051 0.000 1.080 238 K HN 0.440 nan 8.250 nan 0.000 0.441 239 T N -2.249 112.273 114.554 -0.053 0.000 2.906 239 T HA 0.637 4.994 4.350 0.012 0.000 0.295 239 T C -0.398 174.322 174.700 0.033 0.000 1.075 239 T CA -0.651 61.428 62.100 -0.034 0.000 1.005 239 T CB 1.743 70.610 68.868 -0.002 0.000 1.136 239 T HN 0.318 nan 8.240 nan 0.000 0.498 240 T N 1.780 116.363 114.554 0.048 0.000 2.912 240 T HA 0.494 4.851 4.350 0.012 0.000 0.299 240 T C -0.300 174.425 174.700 0.043 0.000 1.052 240 T CA -0.621 61.493 62.100 0.024 0.000 0.996 240 T CB 1.465 70.247 68.868 -0.143 0.000 1.070 240 T HN 0.865 nan 8.240 nan 0.000 0.465 241 I N 3.318 123.873 120.570 -0.026 0.000 2.906 241 I HA 0.238 4.414 4.170 0.012 0.000 0.301 241 I C 0.725 176.848 176.117 0.010 0.000 1.221 241 I CA 0.279 61.459 61.300 -0.199 0.000 1.435 241 I CB -0.200 37.739 38.000 -0.102 0.000 1.345 241 I HN 0.800 nan 8.210 nan 0.000 0.558 242 A N 8.796 131.614 122.820 -0.004 0.000 2.425 242 A HA 0.485 4.812 4.320 0.012 0.000 0.249 242 A C -2.283 175.341 177.584 0.068 0.000 1.084 242 A CA -1.182 50.890 52.037 0.059 0.000 0.781 242 A CB -0.625 18.429 19.000 0.089 0.000 1.019 242 A HN 0.651 nan 8.150 nan 0.000 0.490 243 P HA 0.138 nan 4.420 nan 0.000 0.265 243 P C -0.453 176.890 177.300 0.072 0.000 1.187 243 P CA 0.911 63.929 63.100 -0.137 0.000 0.766 243 P CB -0.080 31.396 31.700 -0.373 0.000 0.820 244 Y N -1.208 119.154 120.300 0.102 0.000 4.897 244 Y HA -0.269 4.288 4.550 0.011 0.000 0.263 244 Y C 1.115 177.202 175.900 0.312 0.000 0.945 244 Y CA 1.157 59.377 58.100 0.199 0.000 1.858 244 Y CB -2.364 36.201 38.460 0.174 0.000 1.296 244 Y HN 0.308 nan 8.280 nan 0.000 0.490 245 S N 1.051 116.961 115.700 0.350 0.000 2.549 245 S HA 0.361 4.838 4.470 0.012 0.000 0.286 245 S C 0.514 175.251 174.600 0.229 0.000 1.314 245 S CA -0.526 57.894 58.200 0.367 0.000 1.062 245 S CB 0.255 63.581 63.200 0.211 0.000 0.865 245 S HN 0.276 nan 8.310 nan 0.000 0.498 246 L N 4.295 125.644 121.223 0.210 0.000 2.479 246 L HA 0.270 4.617 4.340 0.012 0.000 0.270 246 L C 0.773 177.661 176.870 0.031 0.000 1.236 246 L CA -0.218 54.615 54.840 -0.011 0.000 0.823 246 L CB 0.210 42.224 42.059 -0.074 0.000 1.098 246 L HN 0.574 nan 8.230 nan 0.000 0.500 247 R N 0.710 121.189 120.500 -0.034 0.000 2.514 247 R HA 0.316 4.663 4.340 0.012 0.000 0.301 247 R C -0.039 176.124 176.300 -0.227 0.000 0.962 247 R CA -0.878 55.182 56.100 -0.067 0.000 0.882 247 R CB 1.417 31.691 30.300 -0.043 0.000 1.143 247 R HN 0.732 nan 8.270 nan 0.000 0.452 248 G N 3.114 111.532 108.800 -0.636 0.000 2.985 248 G HA2 0.240 4.207 3.960 0.012 0.000 0.282 248 G HA3 0.240 4.207 3.960 0.012 0.000 0.282 248 G C 0.046 174.476 174.900 -0.783 0.000 0.791 248 G CA -0.226 43.940 45.100 -1.556 0.000 1.934 248 G HN 0.289 nan 8.290 nan 0.000 0.563 249 R N 0.366 120.657 120.500 -0.348 0.000 2.905 249 R HA 0.421 4.768 4.340 0.012 0.000 0.260 249 R C 1.122 177.421 176.300 -0.001 0.000 1.086 249 R CA -0.839 55.187 56.100 -0.125 0.000 0.978 249 R CB 0.658 30.935 30.300 -0.038 0.000 1.215 249 R HN 0.155 nan 8.270 nan 0.000 0.480 250 T N 0.439 115.016 114.554 0.038 0.000 2.699 250 T HA -0.134 4.223 4.350 0.012 0.000 0.268 250 T C 0.347 175.270 174.700 0.371 0.000 1.036 250 T CA 1.479 63.665 62.100 0.144 0.000 1.147 250 T CB -0.265 68.660 68.868 0.095 0.000 0.862 250 T HN 0.323 nan 8.240 nan 0.000 0.446 251 H N 0.588 119.682 119.070 0.039 0.000 2.499 251 H HA 0.236 4.798 4.556 0.011 0.000 0.340 251 H C -2.326 172.891 175.328 -0.184 0.000 1.148 251 H CA -2.710 53.307 56.048 -0.052 0.000 1.215 251 H CB 1.702 31.417 29.762 -0.080 0.000 1.529 251 H HN -0.014 nan 8.280 nan 0.000 0.510 252 P HA -0.017 nan 4.420 nan 0.000 0.230 252 P C -0.057 177.068 177.300 -0.291 0.000 1.791 252 P CA -0.216 62.413 63.100 -0.784 0.000 1.020 252 P CB -0.706 30.258 31.700 -1.226 0.000 1.977 253 T N -1.219 113.241 114.554 -0.156 0.000 2.788 253 T HA 0.514 4.871 4.350 0.012 0.000 0.280 253 T C 0.266 174.893 174.700 -0.123 0.000 0.984 253 T CA -0.622 61.411 62.100 -0.112 0.000 0.972 253 T CB 1.120 69.947 68.868 -0.069 0.000 1.039 253 T HN -0.004 nan 8.240 nan 0.000 0.530 254 V N 0.047 119.903 119.914 -0.096 0.000 3.007 254 V HA 0.667 4.794 4.120 0.012 0.000 0.311 254 V C 0.178 176.242 176.094 -0.050 0.000 1.120 254 V CA -1.384 60.878 62.300 -0.064 0.000 0.980 254 V CB 1.964 33.763 31.823 -0.040 0.000 1.033 254 V HN 1.256 nan 8.190 nan 0.000 0.429 255 A N 2.709 125.514 122.820 -0.024 0.000 2.785 255 A HA 0.657 4.984 4.320 0.012 0.000 0.294 255 A C 0.474 177.975 177.584 -0.138 0.000 1.597 255 A CA 0.356 52.361 52.037 -0.052 0.000 1.283 255 A CB -0.598 18.413 19.000 0.018 0.000 1.088 255 A HN 1.277 nan 8.150 nan 0.000 0.568 256 A N 4.962 127.693 122.820 -0.148 0.000 2.260 256 A HA 0.710 5.037 4.320 0.012 0.000 0.314 256 A C -2.711 174.739 177.584 -0.224 0.000 1.257 256 A CA -1.824 50.096 52.037 -0.195 0.000 0.871 256 A CB 0.398 19.338 19.000 -0.100 0.000 1.166 256 A HN 0.514 nan 8.150 nan 0.000 0.522 257 P HA 0.275 nan 4.420 nan 0.000 0.269 257 P C -0.423 176.794 177.300 -0.138 0.000 1.209 257 P CA 0.073 63.037 63.100 -0.227 0.000 0.776 257 P CB 0.576 32.120 31.700 -0.260 0.000 0.876 258 R N 0.384 120.799 120.500 -0.142 0.000 2.888 258 R HA 0.584 4.931 4.340 0.012 0.000 0.264 258 R C -0.076 176.121 176.300 -0.171 0.000 1.045 258 R CA -0.679 55.333 56.100 -0.147 0.000 0.962 258 R CB 0.569 30.755 30.300 -0.189 0.000 1.210 258 R HN 0.437 nan 8.270 nan 0.000 0.479 259 T N -3.108 111.369 114.554 -0.128 0.000 2.918 259 T HA 0.236 4.593 4.350 0.012 0.000 0.283 259 T C 0.925 175.518 174.700 -0.178 0.000 1.001 259 T CA -0.635 61.401 62.100 -0.107 0.000 1.041 259 T CB 0.829 69.700 68.868 0.005 0.000 1.028 259 T HN 0.585 nan 8.240 nan 0.000 0.511 260 W N 1.037 122.330 121.300 -0.011 0.000 2.338 260 W HA 0.002 4.659 4.660 -0.006 0.000 0.304 260 W C 2.829 179.338 176.519 -0.018 0.000 1.212 260 W CA 1.102 58.433 57.345 -0.024 0.000 1.264 260 W CB -0.633 28.801 29.460 -0.044 0.000 1.142 260 W HN 0.937 nan 8.180 nan 0.000 0.512 261 A N 0.339 123.267 122.820 0.181 0.000 1.908 261 A HA -0.270 4.057 4.320 0.012 0.000 0.218 261 A C 1.725 179.341 177.584 0.054 0.000 1.181 261 A CA 2.020 54.118 52.037 0.102 0.000 0.627 261 A CB -0.846 18.198 19.000 0.072 0.000 0.818 261 A HN 0.407 nan 8.150 nan 0.000 0.445 262 E N -0.815 119.396 120.200 0.018 0.000 2.153 262 E HA -0.166 4.191 4.350 0.012 0.000 0.194 262 E C 1.630 178.221 176.600 -0.016 0.000 0.988 262 E CA 1.020 57.413 56.400 -0.013 0.000 0.811 262 E CB -0.197 29.477 29.700 -0.043 0.000 0.746 262 E HN 0.460 nan 8.360 nan 0.000 0.466 263 L N 0.964 122.179 121.223 -0.014 0.000 2.376 263 L HA -0.122 4.225 4.340 0.012 0.000 0.219 263 L C 1.384 178.283 176.870 0.049 0.000 1.133 263 L CA 1.323 56.163 54.840 0.001 0.000 0.816 263 L CB -0.072 41.983 42.059 -0.006 0.000 0.933 263 L HN -0.010 nan 8.230 nan 0.000 0.449 264 D N -0.861 119.578 120.400 0.065 0.000 2.348 264 D HA -0.088 4.559 4.640 0.012 0.000 0.216 264 D C 0.531 176.848 176.300 0.029 0.000 0.970 264 D CA 0.439 54.472 54.000 0.055 0.000 0.889 264 D CB -0.121 40.714 40.800 0.060 0.000 0.912 264 D HN 0.216 nan 8.370 nan 0.000 0.524 265 D N 0.335 120.745 120.400 0.017 0.000 2.317 265 D HA 0.029 4.676 4.640 0.012 0.000 0.252 265 D C -1.376 174.925 176.300 0.002 0.000 1.174 265 D CA -1.855 52.149 54.000 0.006 0.000 0.866 265 D CB 1.698 42.497 40.800 -0.002 0.000 1.127 265 D HN -0.019 nan 8.370 nan 0.000 0.467 266 P HA -0.097 nan 4.420 nan 0.000 0.222 266 P C 0.643 177.940 177.300 -0.006 0.000 1.147 266 P CA 0.605 63.705 63.100 -0.000 0.000 0.790 266 P CB 0.211 31.911 31.700 0.000 0.000 0.780 267 A N -0.525 122.290 122.820 -0.009 0.000 2.238 267 A HA 0.094 4.421 4.320 0.012 0.000 0.208 267 A C 0.919 178.491 177.584 -0.020 0.000 1.177 267 A CA -0.371 51.658 52.037 -0.014 0.000 0.804 267 A CB -1.167 17.824 19.000 -0.014 0.000 0.823 267 A HN 0.169 nan 8.150 nan 0.000 0.482 268 L N 1.523 122.734 121.223 -0.020 0.000 2.720 268 L HA 0.049 4.396 4.340 0.012 0.000 0.289 268 L C 0.562 177.410 176.870 -0.036 0.000 1.232 268 L CA 1.079 55.902 54.840 -0.029 0.000 0.915 268 L CB -0.182 41.860 42.059 -0.028 0.000 1.184 268 L HN 0.640 nan 8.230 nan 0.000 0.491 269 R N 3.149 123.622 120.500 -0.044 0.000 2.831 269 R HA 0.586 4.933 4.340 0.012 0.000 0.266 269 R C -1.142 175.122 176.300 -0.060 0.000 1.051 269 R CA -1.125 54.945 56.100 -0.049 0.000 0.943 269 R CB 0.723 30.996 30.300 -0.045 0.000 1.228 269 R HN 0.496 nan 8.270 nan 0.000 0.467 270 Q N 0.897 120.659 119.800 -0.064 0.000 2.394 270 Q HA 0.277 4.624 4.340 0.012 0.000 0.248 270 Q C -0.325 175.634 176.000 -0.067 0.000 0.992 270 Q CA 0.026 55.786 55.803 -0.071 0.000 0.888 270 Q CB 0.781 29.476 28.738 -0.072 0.000 1.257 270 Q HN 0.461 nan 8.270 nan 0.000 0.462 271 L N 0.585 121.764 121.223 -0.073 0.000 2.325 271 L HA 0.383 4.730 4.340 0.012 0.000 0.278 271 L C 0.556 177.372 176.870 -0.090 0.000 1.023 271 L CA -0.616 54.179 54.840 -0.075 0.000 0.811 271 L CB 1.762 43.782 42.059 -0.065 0.000 1.249 271 L HN 0.531 nan 8.230 nan 0.000 0.431 272 S N 0.260 115.889 115.700 -0.119 0.000 2.632 272 S HA 0.162 4.639 4.470 0.012 0.000 0.271 272 S C 0.914 175.380 174.600 -0.223 0.000 1.260 272 S CA -0.423 57.674 58.200 -0.171 0.000 1.010 272 S CB 0.707 63.776 63.200 -0.218 0.000 0.965 272 S HN 0.518 nan 8.310 nan 0.000 0.534 273 Y N 1.998 122.097 120.300 -0.334 0.000 2.193 273 Y HA -0.153 4.405 4.550 0.014 0.000 0.285 273 Y C 1.905 177.722 175.900 -0.139 0.000 1.166 273 Y CA 1.963 59.793 58.100 -0.450 0.000 1.181 273 Y CB -0.898 37.002 38.460 -0.933 0.000 0.976 273 Y HN 0.728 nan 8.280 nan 0.000 0.520 274 D N 0.615 120.350 120.400 -1.109 0.000 2.144 274 D HA -0.211 4.436 4.640 0.012 0.000 0.199 274 D C 1.379 177.520 176.300 -0.265 0.000 0.984 274 D CA 1.632 55.228 54.000 -0.673 0.000 0.834 274 D CB -0.485 39.860 40.800 -0.758 0.000 0.955 274 D HN 0.696 nan 8.370 nan 0.000 0.465 275 E N 0.603 120.666 120.200 -0.228 0.000 2.107 275 E HA -0.068 4.289 4.350 0.012 0.000 0.191 275 E C 2.519 179.104 176.600 -0.026 0.000 0.982 275 E CA 0.449 56.783 56.400 -0.109 0.000 0.809 275 E CB 0.103 29.741 29.700 -0.104 0.000 0.756 275 E HN 0.118 nan 8.360 nan 0.000 0.459 276 V N 1.709 121.637 119.914 0.022 0.000 2.343 276 V HA -0.261 3.866 4.120 0.012 0.000 0.247 276 V C 2.296 178.484 176.094 0.155 0.000 1.051 276 V CA 1.483 63.869 62.300 0.143 0.000 1.036 276 V CB -0.431 31.555 31.823 0.270 0.000 0.654 276 V HN 0.259 nan 8.190 nan 0.000 0.451 277 L N 0.428 121.738 121.223 0.144 0.000 2.017 277 L HA -0.183 4.164 4.340 0.012 0.000 0.208 277 L C 2.869 179.760 176.870 0.035 0.000 1.073 277 L CA 2.189 57.083 54.840 0.089 0.000 0.745 277 L CB -1.124 40.996 42.059 0.103 0.000 0.894 277 L HN 0.599 nan 8.230 nan 0.000 0.432 278 T N -2.501 112.060 114.554 0.012 0.000 2.788 278 T HA -0.209 4.148 4.350 0.012 0.000 0.268 278 T C 1.978 176.685 174.700 0.012 0.000 1.044 278 T CA 0.990 63.090 62.100 -0.000 0.000 1.139 278 T CB -0.281 68.574 68.868 -0.021 0.000 0.867 278 T HN 0.247 nan 8.240 nan 0.000 0.454 279 R N 0.481 120.997 120.500 0.026 0.000 2.092 279 R HA 0.184 4.531 4.340 0.012 0.000 0.231 279 R C 2.531 178.862 176.300 0.051 0.000 1.119 279 R CA 1.457 57.580 56.100 0.038 0.000 0.970 279 R CB -0.588 29.741 30.300 0.047 0.000 0.864 279 R HN 0.423 nan 8.270 nan 0.000 0.440 280 I N 0.636 121.242 120.570 0.061 0.000 2.163 280 I HA -0.303 3.874 4.170 0.012 0.000 0.243 280 I C 2.596 178.722 176.117 0.015 0.000 1.085 280 I CA 1.361 62.685 61.300 0.039 0.000 1.347 280 I CB -0.436 37.561 38.000 -0.005 0.000 1.044 280 I HN 0.205 nan 8.210 nan 0.000 0.408 281 A N 0.601 123.426 122.820 0.008 0.000 1.903 281 A HA -0.307 4.020 4.320 0.012 0.000 0.219 281 A C 2.461 180.051 177.584 0.009 0.000 1.191 281 A CA 2.313 54.352 52.037 0.003 0.000 0.638 281 A CB -0.723 18.277 19.000 0.001 0.000 0.823 281 A HN 0.401 nan 8.150 nan 0.000 0.451 282 R N -1.261 119.247 120.500 0.014 0.000 2.062 282 R HA -0.074 4.273 4.340 0.012 0.000 0.226 282 R C 0.509 176.822 176.300 0.022 0.000 1.125 282 R CA 1.642 57.751 56.100 0.015 0.000 0.966 282 R CB 0.006 30.314 30.300 0.014 0.000 0.861 282 R HN 0.501 nan 8.270 nan 0.000 0.433 283 D N -1.189 119.230 120.400 0.031 0.000 2.500 283 D HA 0.179 4.826 4.640 0.012 0.000 0.217 283 D C 0.744 177.074 176.300 0.049 0.000 1.159 283 D CA 0.729 54.754 54.000 0.041 0.000 0.828 283 D CB 1.222 42.051 40.800 0.047 0.000 1.039 283 D HN 0.414 nan 8.370 nan 0.000 0.512 284 G N 2.122 110.948 108.800 0.042 0.000 2.569 284 G HA2 -0.275 3.692 3.960 0.012 0.000 0.259 284 G HA3 -0.275 3.692 3.960 0.012 0.000 0.259 284 G C -0.394 174.554 174.900 0.081 0.000 1.263 284 G CA -0.055 45.071 45.100 0.043 0.000 0.928 284 G HN 0.272 nan 8.290 nan 0.000 0.572 285 D N 0.676 121.132 120.400 0.093 0.000 2.347 285 D HA 0.479 5.126 4.640 0.012 0.000 0.235 285 D C 1.808 178.193 176.300 0.143 0.000 1.149 285 D CA -0.384 53.717 54.000 0.169 0.000 0.850 285 D CB 0.465 41.369 40.800 0.173 0.000 1.061 285 D HN 0.409 nan 8.370 nan 0.000 0.487 286 L N 3.171 124.478 121.223 0.140 0.000 2.353 286 L HA -0.060 4.287 4.340 0.012 0.000 0.220 286 L C 1.712 178.636 176.870 0.090 0.000 1.133 286 L CA 0.605 55.516 54.840 0.119 0.000 0.798 286 L CB -0.094 42.019 42.059 0.091 0.000 0.922 286 L HN 0.505 nan 8.230 nan 0.000 0.445 287 L N -0.635 120.568 121.223 -0.033 0.000 2.653 287 L HA 0.018 4.365 4.340 0.012 0.000 0.231 287 L C 2.070 178.856 176.870 -0.141 0.000 1.153 287 L CA -0.012 54.639 54.840 -0.315 0.000 0.933 287 L CB -0.202 41.475 42.059 -0.637 0.000 1.175 287 L HN 0.284 nan 8.230 nan 0.000 0.473 288 E N 1.075 121.296 120.200 0.035 0.000 2.164 288 E HA -0.270 4.087 4.350 0.012 0.000 0.206 288 E C 1.668 178.282 176.600 0.024 0.000 1.032 288 E CA 1.448 57.892 56.400 0.074 0.000 0.832 288 E CB 0.244 29.988 29.700 0.074 0.000 0.742 288 E HN 0.368 nan 8.360 nan 0.000 0.460 289 R N -0.068 120.399 120.500 -0.055 0.000 2.317 289 R HA 0.011 4.358 4.340 0.012 0.000 0.208 289 R C 2.110 178.328 176.300 -0.136 0.000 0.914 289 R CA 0.033 56.122 56.100 -0.018 0.000 1.060 289 R CB -0.236 30.172 30.300 0.179 0.000 1.015 289 R HN 0.254 nan 8.270 nan 0.000 0.498 290 L N 0.469 121.480 121.223 -0.354 0.000 2.056 290 L HA 0.002 4.349 4.340 0.012 0.000 0.207 290 L C 0.322 177.169 176.870 -0.037 0.000 1.078 290 L CA 1.831 56.487 54.840 -0.306 0.000 0.749 290 L CB 0.083 41.845 42.059 -0.495 0.000 0.901 290 L HN -0.012 nan 8.230 nan 0.000 0.433 291 D N 0.000 120.422 120.400 0.036 0.000 6.856 291 D HA 0.000 4.647 4.640 0.012 0.000 0.175 291 D CA 0.000 54.019 54.000 0.032 0.000 0.868 291 D CB 0.000 40.819 40.800 0.032 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683