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 2cle_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSXXX XXXXXXXXXX XXHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASRA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.645 176.600 0.075 0.000 1.382 2 E CA 0.000 56.463 56.400 0.106 0.000 0.976 2 E CB 0.000 29.741 29.700 0.068 0.000 0.812 3 R N -0.088 120.417 120.500 0.009 0.000 2.120 3 R HA -0.072 4.267 4.340 -0.001 0.000 0.234 3 R C 1.872 178.092 176.300 -0.134 0.000 1.123 3 R CA 1.626 57.666 56.100 -0.100 0.000 0.975 3 R CB -0.176 30.001 30.300 -0.205 0.000 0.866 3 R HN 0.241 nan 8.270 nan 0.000 0.446 4 Y N 1.153 121.472 120.300 0.032 0.000 2.220 4 Y HA -0.131 4.418 4.550 -0.001 0.000 0.291 4 Y C 2.222 178.186 175.900 0.105 0.000 1.129 4 Y CA 1.178 59.291 58.100 0.022 0.000 1.161 4 Y CB -0.189 38.407 38.460 0.227 0.000 0.997 4 Y HN 0.087 nan 8.280 nan 0.000 0.522 5 E N -0.118 120.275 120.200 0.322 0.000 2.085 5 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 5 E C 1.827 178.531 176.600 0.173 0.000 0.994 5 E CA 1.290 57.851 56.400 0.270 0.000 0.801 5 E CB -0.205 29.609 29.700 0.190 0.000 0.743 5 E HN 0.460 nan 8.360 nan 0.000 0.453 6 N N 0.897 119.650 118.700 0.089 0.000 2.142 6 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 6 N C 1.915 177.428 175.510 0.005 0.000 1.023 6 N CA 0.668 53.742 53.050 0.040 0.000 0.852 6 N CB -0.358 38.134 38.487 0.008 0.000 0.998 6 N HN 0.095 nan 8.380 nan 0.000 0.424 7 L N 0.295 121.473 121.223 -0.075 0.000 1.994 7 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 7 L C 1.811 178.607 176.870 -0.124 0.000 1.071 7 L CA 1.590 56.323 54.840 -0.178 0.000 0.745 7 L CB -0.833 40.997 42.059 -0.382 0.000 0.892 7 L HN -0.072 nan 8.230 nan 0.000 0.431 8 F N 0.113 120.112 119.950 0.082 0.000 2.216 8 F HA -0.088 4.439 4.527 -0.001 0.000 0.300 8 F C 2.514 178.342 175.800 0.045 0.000 1.085 8 F CA 1.023 59.063 58.000 0.067 0.000 1.326 8 F CB -1.431 37.621 39.000 0.087 0.000 1.027 8 F HN 0.224 nan 8.300 nan 0.000 0.497 9 A N -0.304 122.642 122.820 0.210 0.000 1.873 9 A HA -0.222 4.098 4.320 -0.001 0.000 0.215 9 A C 2.158 179.794 177.584 0.087 0.000 1.186 9 A CA 1.608 53.722 52.037 0.128 0.000 0.616 9 A CB -0.789 18.270 19.000 0.099 0.000 0.823 9 A HN 0.425 nan 8.150 nan 0.000 0.442 10 Q N -0.386 119.451 119.800 0.062 0.000 2.084 10 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 10 Q C 2.077 178.102 176.000 0.041 0.000 0.978 10 Q CA 1.414 57.238 55.803 0.035 0.000 0.844 10 Q CB -0.327 28.416 28.738 0.008 0.000 0.898 10 Q HN 0.664 nan 8.270 nan 0.000 0.426 11 L N 0.548 121.805 121.223 0.057 0.000 2.083 11 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 11 L C 2.218 179.133 176.870 0.075 0.000 1.083 11 L CA 1.094 55.975 54.840 0.067 0.000 0.752 11 L CB -0.438 41.683 42.059 0.103 0.000 0.899 11 L HN 0.304 nan 8.230 nan 0.000 0.433 12 N N 0.213 118.969 118.700 0.094 0.000 2.084 12 N HA -0.221 4.518 4.740 -0.001 0.000 0.190 12 N C 1.471 177.008 175.510 0.045 0.000 1.030 12 N CA 1.539 54.630 53.050 0.070 0.000 0.849 12 N CB -0.032 38.499 38.487 0.073 0.000 1.012 12 N HN 0.194 nan 8.380 nan 0.000 0.423 13 D N -0.333 120.092 120.400 0.042 0.000 2.311 13 D HA -0.101 4.538 4.640 -0.001 0.000 0.212 13 D C 1.011 177.325 176.300 0.023 0.000 0.972 13 D CA 0.781 54.799 54.000 0.029 0.000 0.887 13 D CB -0.014 40.802 40.800 0.027 0.000 0.915 13 D HN 0.458 nan 8.370 nan 0.000 0.497 14 R N 0.051 120.567 120.500 0.026 0.000 2.432 14 R HA 0.182 4.521 4.340 -0.001 0.000 0.260 14 R C 0.010 176.321 176.300 0.019 0.000 0.935 14 R CA -0.457 55.654 56.100 0.019 0.000 1.080 14 R CB 0.665 30.976 30.300 0.017 0.000 1.155 14 R HN -0.181 nan 8.270 nan 0.000 0.531 15 R N 1.946 122.461 120.500 0.024 0.000 3.416 15 R HA -0.193 4.146 4.340 -0.001 0.000 0.263 15 R C -0.654 175.660 176.300 0.023 0.000 1.053 15 R CA 1.177 57.290 56.100 0.021 0.000 0.705 15 R CB -1.841 28.467 30.300 0.013 0.000 1.124 15 R HN 0.662 nan 8.270 nan 0.000 0.444 16 E N -1.692 118.528 120.200 0.033 0.000 2.392 16 E HA 0.716 5.066 4.350 -0.001 0.000 0.269 16 E C 0.240 176.874 176.600 0.056 0.000 0.924 16 E CA -0.818 55.602 56.400 0.033 0.000 0.784 16 E CB 1.745 31.460 29.700 0.024 0.000 1.292 16 E HN 0.117 nan 8.360 nan 0.000 0.447 17 G N -0.053 108.780 108.800 0.055 0.000 2.522 17 G HA2 0.567 4.526 3.960 -0.001 0.000 0.304 17 G HA3 0.567 4.526 3.960 -0.001 0.000 0.304 17 G C -0.815 174.142 174.900 0.095 0.000 1.210 17 G CA -0.506 44.644 45.100 0.083 0.000 0.960 17 G HN 0.625 nan 8.290 nan 0.000 0.497 18 A N -0.555 122.339 122.820 0.124 0.000 2.303 18 A HA 0.673 4.993 4.320 -0.001 0.000 0.317 18 A C -1.343 176.310 177.584 0.115 0.000 1.149 18 A CA -0.519 51.571 52.037 0.088 0.000 0.822 18 A CB 0.978 20.014 19.000 0.060 0.000 1.131 18 A HN 0.786 nan 8.150 nan 0.000 0.493 19 F N 2.882 122.802 119.950 -0.050 0.000 2.449 19 F HA 0.587 5.113 4.527 -0.001 0.000 0.342 19 F C -0.932 174.835 175.800 -0.055 0.000 1.127 19 F CA -1.045 56.919 58.000 -0.059 0.000 0.975 19 F CB 1.761 40.715 39.000 -0.076 0.000 1.146 19 F HN 0.245 nan 8.300 nan 0.000 0.444 20 V N 8.697 128.133 119.914 -0.796 0.000 2.349 20 V HA 0.402 4.522 4.120 -0.001 0.000 0.284 20 V C -2.252 173.437 176.094 -0.675 0.000 1.014 20 V CA -1.536 60.403 62.300 -0.601 0.000 0.826 20 V CB 1.286 32.922 31.823 -0.312 0.000 1.009 20 V HN 0.616 nan 8.190 nan 0.000 0.431 21 P HA 0.388 nan 4.420 nan 0.000 0.281 21 P C -1.133 176.153 177.300 -0.023 0.000 1.249 21 P CA -0.417 62.519 63.100 -0.273 0.000 0.810 21 P CB 1.623 33.241 31.700 -0.137 0.000 1.008 22 F N 3.199 123.126 119.950 -0.040 0.000 2.532 22 F HA 0.577 5.103 4.527 -0.001 0.000 0.321 22 F C -1.140 174.668 175.800 0.014 0.000 1.089 22 F CA -0.628 57.375 58.000 0.005 0.000 0.926 22 F CB 1.595 40.622 39.000 0.045 0.000 1.168 22 F HN 0.300 nan 8.300 nan 0.000 0.459 23 V N 0.986 120.245 119.914 -1.092 0.000 3.147 23 V HA 0.619 4.738 4.120 -0.001 0.000 0.306 23 V C -0.824 174.673 176.094 -0.995 0.000 1.209 23 V CA -0.834 61.003 62.300 -0.772 0.000 1.023 23 V CB 1.297 32.931 31.823 -0.315 0.000 1.059 23 V HN 0.792 nan 8.190 nan 0.000 0.435 24 T N 3.682 117.941 114.554 -0.491 0.000 2.771 24 T HA 0.569 4.918 4.350 -0.001 0.000 0.291 24 T C 0.058 174.628 174.700 -0.217 0.000 0.954 24 T CA -0.181 61.747 62.100 -0.287 0.000 1.045 24 T CB 0.682 69.500 68.868 -0.083 0.000 0.917 24 T HN 0.635 nan 8.240 nan 0.000 0.484 25 L N 3.062 124.166 121.223 -0.198 0.000 2.513 25 L HA 0.323 4.662 4.340 -0.001 0.000 0.272 25 L C 1.547 178.338 176.870 -0.131 0.000 1.187 25 L CA 0.588 55.335 54.840 -0.156 0.000 0.895 25 L CB 0.094 42.063 42.059 -0.150 0.000 1.147 25 L HN 1.066 nan 8.230 nan 0.000 0.483 26 G N 2.050 110.788 108.800 -0.104 0.000 2.175 26 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.244 26 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.244 26 G C -0.094 174.759 174.900 -0.078 0.000 0.982 26 G CA 0.105 45.153 45.100 -0.085 0.000 0.641 26 G HN 0.688 nan 8.290 nan 0.000 0.527 27 D N 0.641 120.990 120.400 -0.084 0.000 2.274 27 D HA 0.555 5.195 4.640 -0.001 0.000 0.239 27 D C -0.626 175.646 176.300 -0.046 0.000 1.104 27 D CA -2.022 51.941 54.000 -0.062 0.000 0.840 27 D CB 1.622 42.384 40.800 -0.063 0.000 1.100 27 D HN 0.082 nan 8.370 nan 0.000 0.477 28 P HA 0.242 nan 4.420 nan 0.000 0.255 28 P C 0.083 177.372 177.300 -0.019 0.000 1.248 28 P CA -0.062 63.025 63.100 -0.021 0.000 0.807 28 P CB 0.694 32.387 31.700 -0.012 0.000 1.150 29 G N -0.571 108.215 108.800 -0.024 0.000 2.601 29 G HA2 0.331 4.290 3.960 -0.001 0.000 0.291 29 G HA3 0.331 4.290 3.960 -0.001 0.000 0.291 29 G C 0.320 175.205 174.900 -0.024 0.000 1.456 29 G CA -0.546 44.543 45.100 -0.018 0.000 0.804 29 G HN -0.259 nan 8.290 nan 0.000 0.499 30 I N 0.480 121.038 120.570 -0.019 0.000 2.163 30 I HA -0.110 4.059 4.170 -0.001 0.000 0.243 30 I C 2.551 178.659 176.117 -0.016 0.000 1.085 30 I CA 1.421 62.709 61.300 -0.020 0.000 1.347 30 I CB -0.815 37.179 38.000 -0.010 0.000 1.044 30 I HN 0.548 nan 8.210 nan 0.000 0.408 31 E N 0.432 120.626 120.200 -0.009 0.000 2.017 31 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 31 E C 2.103 178.698 176.600 -0.008 0.000 0.997 31 E CA 1.330 57.727 56.400 -0.006 0.000 0.804 31 E CB -0.486 29.212 29.700 -0.003 0.000 0.757 31 E HN 0.443 nan 8.360 nan 0.000 0.448 32 Q N 0.903 120.697 119.800 -0.010 0.000 2.170 32 Q HA -0.086 4.254 4.340 -0.001 0.000 0.203 32 Q C 2.183 178.173 176.000 -0.017 0.000 0.976 32 Q CA 1.638 57.435 55.803 -0.010 0.000 0.858 32 Q CB -0.370 28.362 28.738 -0.010 0.000 0.907 32 Q HN 0.126 nan 8.270 nan 0.000 0.433 33 S N -0.996 114.688 115.700 -0.026 0.000 2.368 33 S HA -0.058 4.412 4.470 -0.001 0.000 0.224 33 S C 1.741 176.320 174.600 -0.034 0.000 1.029 33 S CA 1.023 59.199 58.200 -0.041 0.000 0.988 33 S CB -0.238 62.928 63.200 -0.057 0.000 0.838 33 S HN 0.509 nan 8.310 nan 0.000 0.462 34 L N 0.780 121.990 121.223 -0.021 0.000 2.083 34 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 34 L C 2.633 179.506 176.870 0.005 0.000 1.083 34 L CA 1.336 56.171 54.840 -0.007 0.000 0.752 34 L CB -0.395 41.664 42.059 -0.001 0.000 0.899 34 L HN 0.285 nan 8.230 nan 0.000 0.433 35 K N 0.121 120.523 120.400 0.002 0.000 2.057 35 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 35 K C 2.080 178.684 176.600 0.006 0.000 1.050 35 K CA 1.157 57.450 56.287 0.009 0.000 0.935 35 K CB -0.132 32.371 32.500 0.006 0.000 0.715 35 K HN 0.222 nan 8.250 nan 0.000 0.439 36 I N 1.186 121.753 120.570 -0.005 0.000 2.163 36 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 36 I C 2.257 178.366 176.117 -0.015 0.000 1.085 36 I CA 1.402 62.698 61.300 -0.008 0.000 1.347 36 I CB -0.265 37.723 38.000 -0.021 0.000 1.044 36 I HN 0.126 nan 8.210 nan 0.000 0.408 37 I N 0.463 121.016 120.570 -0.029 0.000 2.226 37 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 37 I C 2.002 178.088 176.117 -0.051 0.000 1.100 37 I CA 1.328 62.597 61.300 -0.050 0.000 1.374 37 I CB -0.473 37.492 38.000 -0.057 0.000 1.057 37 I HN 0.228 nan 8.210 nan 0.000 0.413 38 D N 0.311 120.713 120.400 0.003 0.000 2.178 38 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 38 D C 2.211 178.516 176.300 0.008 0.000 0.980 38 D CA 1.364 55.388 54.000 0.040 0.000 0.842 38 D CB -0.241 40.624 40.800 0.108 0.000 0.948 38 D HN 0.270 nan 8.370 nan 0.000 0.472 39 T N 0.933 115.493 114.554 0.010 0.000 2.777 39 T HA -0.085 4.264 4.350 -0.001 0.000 0.266 39 T C 1.905 176.613 174.700 0.013 0.000 1.040 39 T CA 0.317 62.427 62.100 0.017 0.000 1.141 39 T CB -0.122 68.761 68.868 0.025 0.000 0.868 39 T HN 0.003 nan 8.240 nan 0.000 0.444 40 L N 0.803 122.028 121.223 0.003 0.000 2.042 40 L HA 0.005 4.345 4.340 -0.001 0.000 0.210 40 L C 2.255 179.114 176.870 -0.019 0.000 1.076 40 L CA 1.448 56.297 54.840 0.015 0.000 0.749 40 L CB -0.810 41.245 42.059 -0.006 0.000 0.893 40 L HN 0.316 nan 8.230 nan 0.000 0.432 41 I N -0.950 119.565 120.570 -0.091 0.000 2.202 41 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 41 I C 2.101 178.178 176.117 -0.066 0.000 1.091 41 I CA 1.487 62.699 61.300 -0.145 0.000 1.368 41 I CB -0.306 37.465 38.000 -0.383 0.000 1.058 41 I HN 0.246 nan 8.210 nan 0.000 0.410 42 D N 0.881 121.265 120.400 -0.028 0.000 2.219 42 D HA -0.119 4.520 4.640 -0.001 0.000 0.205 42 D C 2.036 178.340 176.300 0.008 0.000 0.970 42 D CA 1.110 55.114 54.000 0.007 0.000 0.851 42 D CB 0.161 40.976 40.800 0.025 0.000 0.943 42 D HN 0.306 nan 8.370 nan 0.000 0.488 43 A N -1.039 121.789 122.820 0.012 0.000 2.119 43 A HA 0.424 4.743 4.320 -0.001 0.000 0.216 43 A C 1.827 179.420 177.584 0.016 0.000 1.152 43 A CA 1.141 53.189 52.037 0.018 0.000 0.708 43 A CB -0.056 18.966 19.000 0.037 0.000 0.805 43 A HN 0.400 nan 8.150 nan 0.000 0.460 44 G N -2.626 106.187 108.800 0.022 0.000 2.370 44 G HA2 0.261 4.220 3.960 -0.001 0.000 0.174 44 G HA3 0.261 4.220 3.960 -0.001 0.000 0.174 44 G C 0.308 175.250 174.900 0.070 0.000 1.002 44 G CA -0.049 45.070 45.100 0.031 0.000 0.730 44 G HN 1.323 nan 8.290 nan 0.000 0.497 45 A N 0.646 123.505 122.820 0.065 0.000 2.546 45 A HA 0.477 4.796 4.320 -0.001 0.000 0.243 45 A C 1.148 178.709 177.584 -0.038 0.000 1.063 45 A CA 1.022 53.078 52.037 0.032 0.000 0.757 45 A CB 0.248 19.220 19.000 -0.047 0.000 0.991 45 A HN 0.212 nan 8.150 nan 0.000 0.503 46 D N 0.947 121.317 120.400 -0.051 0.000 2.271 46 D HA 0.295 4.934 4.640 -0.001 0.000 0.206 46 D C 0.763 176.976 176.300 -0.145 0.000 0.967 46 D CA 1.696 55.642 54.000 -0.090 0.000 0.867 46 D CB 0.349 41.100 40.800 -0.080 0.000 0.960 46 D HN 0.739 nan 8.370 nan 0.000 0.509 47 A N -0.149 122.582 122.820 -0.148 0.000 2.581 47 A HA 0.683 5.002 4.320 -0.001 0.000 0.290 47 A C -1.735 175.781 177.584 -0.113 0.000 1.119 47 A CA -0.607 51.349 52.037 -0.136 0.000 0.670 47 A CB 1.024 19.972 19.000 -0.087 0.000 1.280 47 A HN 0.031 nan 8.150 nan 0.000 0.425 48 L N 0.246 121.433 121.223 -0.059 0.000 2.388 48 L HA 0.660 5.000 4.340 -0.001 0.000 0.264 48 L C -0.317 176.588 176.870 0.058 0.000 0.998 48 L CA -0.430 54.383 54.840 -0.045 0.000 0.817 48 L CB 2.264 44.276 42.059 -0.079 0.000 1.338 48 L HN 0.879 nan 8.230 nan 0.000 0.414 49 E N 3.113 123.361 120.200 0.081 0.000 2.191 49 E HA 0.611 4.960 4.350 -0.001 0.000 0.263 49 E C -1.783 174.852 176.600 0.058 0.000 0.881 49 E CA -0.554 55.975 56.400 0.215 0.000 0.757 49 E CB 1.532 31.481 29.700 0.414 0.000 1.147 49 E HN 0.467 nan 8.360 nan 0.000 0.414 50 L N 3.338 124.569 121.223 0.013 0.000 2.362 50 L HA 0.614 4.953 4.340 -0.001 0.000 0.275 50 L C 0.406 177.238 176.870 -0.062 0.000 0.998 50 L CA -1.027 53.700 54.840 -0.188 0.000 0.820 50 L CB 2.067 44.035 42.059 -0.153 0.000 1.270 50 L HN 0.591 nan 8.230 nan 0.000 0.415 51 G N 1.786 110.488 108.800 -0.163 0.000 2.389 51 G HA2 0.571 4.530 3.960 -0.001 0.000 0.317 51 G HA3 0.571 4.530 3.960 -0.001 0.000 0.317 51 G C -0.862 174.042 174.900 0.007 0.000 1.137 51 G CA -0.401 44.768 45.100 0.115 0.000 0.870 51 G HN 0.281 nan 8.290 nan 0.000 0.496 52 V N 3.354 123.303 119.914 0.059 0.000 2.347 52 V HA 0.260 4.379 4.120 -0.001 0.000 0.280 52 V C -1.960 174.181 176.094 0.079 0.000 1.021 52 V CA -1.454 60.856 62.300 0.016 0.000 0.847 52 V CB 1.777 33.614 31.823 0.023 0.000 0.990 52 V HN 0.591 nan 8.190 nan 0.000 0.444 53 P HA 0.014 nan 4.420 nan 0.000 0.260 53 P C -1.003 176.401 177.300 0.173 0.000 1.172 53 P CA 0.482 63.453 63.100 -0.215 0.000 0.760 53 P CB 0.010 31.192 31.700 -0.864 0.000 0.773 54 F N 2.465 122.532 119.950 0.194 0.000 2.551 54 F HA 0.333 4.859 4.527 -0.001 0.000 0.316 54 F C 1.385 177.387 175.800 0.336 0.000 1.089 54 F CA -0.795 57.384 58.000 0.297 0.000 0.915 54 F CB 1.572 40.638 39.000 0.110 0.000 1.186 54 F HN 0.283 nan 8.300 nan 0.000 0.456 55 S N 1.289 116.658 115.700 -0.552 0.000 2.368 55 S HA -0.061 4.409 4.470 -0.001 0.000 0.224 55 S C 0.072 174.267 174.600 -0.676 0.000 1.029 55 S CA 1.336 59.165 58.200 -0.618 0.000 0.988 55 S CB -0.406 62.409 63.200 -0.641 0.000 0.838 55 S HN 0.643 nan 8.310 nan 0.000 0.462 56 D N 2.646 122.331 120.400 -1.191 0.000 2.517 56 D HA 0.339 4.978 4.640 -0.001 0.000 0.301 56 D C -2.784 173.298 176.300 -0.363 0.000 1.202 56 D CA -1.165 52.472 54.000 -0.606 0.000 0.910 56 D CB 1.373 41.925 40.800 -0.413 0.000 1.021 56 D HN 0.328 nan 8.370 nan 0.000 0.499 57 P HA 0.130 nan 4.420 nan 0.000 0.245 57 P C 0.391 177.561 177.300 -0.218 0.000 1.740 57 P CA -0.603 62.079 63.100 -0.696 0.000 1.125 57 P CB 0.598 31.936 31.700 -0.604 0.000 1.747 58 L N 0.136 121.323 121.223 -0.059 0.000 2.737 58 L HA 0.360 4.700 4.340 -0.001 0.000 0.246 58 L C 1.342 178.288 176.870 0.126 0.000 1.153 58 L CA 0.959 55.829 54.840 0.049 0.000 0.920 58 L CB -0.967 41.128 42.059 0.061 0.000 1.090 58 L HN 0.190 nan 8.230 nan 0.000 0.430 59 A N -2.384 120.568 122.820 0.221 0.000 2.340 59 A HA 0.263 4.582 4.320 -0.001 0.000 0.213 59 A C 0.508 178.164 177.584 0.119 0.000 1.299 59 A CA -0.248 51.909 52.037 0.199 0.000 0.994 59 A CB 0.164 19.310 19.000 0.244 0.000 1.132 59 A HN 0.353 nan 8.150 nan 0.000 0.519 60 D N 0.449 120.928 120.400 0.131 0.000 2.225 60 D HA 0.454 5.093 4.640 -0.001 0.000 0.249 60 D C 0.507 176.803 176.300 -0.006 0.000 1.052 60 D CA 0.374 54.394 54.000 0.034 0.000 0.909 60 D CB 1.723 42.574 40.800 0.084 0.000 1.186 60 D HN 0.215 nan 8.370 nan 0.000 0.431 61 G N 1.124 109.891 108.800 -0.055 0.000 2.563 61 G HA2 0.223 4.182 3.960 -0.001 0.000 0.283 61 G HA3 0.223 4.182 3.960 -0.001 0.000 0.283 61 G C -1.707 173.182 174.900 -0.019 0.000 1.309 61 G CA -0.761 44.313 45.100 -0.043 0.000 1.022 61 G HN 0.216 nan 8.290 nan 0.000 0.501 62 P HA -0.116 nan 4.420 nan 0.000 0.213 62 P C 2.169 179.471 177.300 0.004 0.000 1.170 62 P CA 2.370 65.468 63.100 -0.004 0.000 0.902 62 P CB -0.094 31.602 31.700 -0.007 0.000 0.789 63 T N -0.244 114.309 114.554 -0.002 0.000 2.653 63 T HA -0.192 4.158 4.350 -0.001 0.000 0.268 63 T C 1.754 176.474 174.700 0.033 0.000 1.035 63 T CA 1.453 63.558 62.100 0.008 0.000 1.154 63 T CB -1.026 67.842 68.868 0.000 0.000 0.862 63 T HN 0.102 nan 8.240 nan 0.000 0.441 64 I N 0.669 121.261 120.570 0.037 0.000 2.406 64 I HA -0.125 4.044 4.170 -0.001 0.000 0.249 64 I C 2.762 178.927 176.117 0.080 0.000 1.122 64 I CA 1.034 62.385 61.300 0.086 0.000 1.431 64 I CB -0.481 37.558 38.000 0.064 0.000 1.087 64 I HN 0.289 nan 8.210 nan 0.000 0.424 65 Q N 0.854 120.685 119.800 0.051 0.000 2.135 65 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 65 Q C 1.946 177.978 176.000 0.053 0.000 0.981 65 Q CA 1.431 57.264 55.803 0.050 0.000 0.856 65 Q CB -0.164 28.589 28.738 0.026 0.000 0.902 65 Q HN 0.531 nan 8.270 nan 0.000 0.425 66 N N 0.531 119.255 118.700 0.040 0.000 2.188 66 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 66 N C 1.652 177.184 175.510 0.038 0.000 1.018 66 N CA 1.231 54.303 53.050 0.036 0.000 0.858 66 N CB -0.303 38.197 38.487 0.023 0.000 0.989 66 N HN 0.226 nan 8.380 nan 0.000 0.426 67 A N 1.509 124.354 122.820 0.042 0.000 1.908 67 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 67 A C 2.086 179.670 177.584 0.000 0.000 1.181 67 A CA 1.490 53.544 52.037 0.028 0.000 0.627 67 A CB -0.851 18.184 19.000 0.059 0.000 0.818 67 A HN 0.398 nan 8.150 nan 0.000 0.445 68 N N -0.646 118.066 118.700 0.020 0.000 2.120 68 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 68 N C 1.497 177.029 175.510 0.038 0.000 1.024 68 N CA 1.198 54.224 53.050 -0.041 0.000 0.852 68 N CB -0.211 38.319 38.487 0.071 0.000 1.003 68 N HN 0.277 nan 8.380 nan 0.000 0.424 69 L N 1.533 122.835 121.223 0.131 0.000 2.012 69 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 69 L C 2.286 179.226 176.870 0.117 0.000 1.073 69 L CA 1.500 56.443 54.840 0.171 0.000 0.748 69 L CB -0.584 41.534 42.059 0.098 0.000 0.891 69 L HN 0.105 nan 8.230 nan 0.000 0.431 70 R N -0.932 119.598 120.500 0.050 0.000 2.081 70 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 70 R C 2.258 178.562 176.300 0.006 0.000 1.131 70 R CA 1.327 57.443 56.100 0.026 0.000 0.960 70 R CB -0.626 29.678 30.300 0.006 0.000 0.856 70 R HN 0.396 nan 8.270 nan 0.000 0.436 71 A N 0.754 123.541 122.820 -0.056 0.000 1.902 71 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 71 A C 1.863 179.394 177.584 -0.088 0.000 1.181 71 A CA 1.205 53.166 52.037 -0.128 0.000 0.623 71 A CB -0.553 18.290 19.000 -0.261 0.000 0.818 71 A HN 0.179 nan 8.150 nan 0.000 0.443 72 F N 0.156 120.113 119.950 0.012 0.000 2.234 72 F HA -0.018 4.509 4.527 -0.001 0.000 0.299 72 F C 2.702 178.504 175.800 0.004 0.000 1.087 72 F CA 0.494 58.499 58.000 0.008 0.000 1.340 72 F CB -0.627 38.372 39.000 -0.002 0.000 1.031 72 F HN 0.256 nan 8.300 nan 0.000 0.500 73 A N -0.446 122.482 122.820 0.180 0.000 2.067 73 A HA 0.115 4.435 4.320 -0.001 0.000 0.219 73 A C 2.211 179.839 177.584 0.072 0.000 1.158 73 A CA 1.331 53.429 52.037 0.102 0.000 0.661 73 A CB -0.957 18.084 19.000 0.069 0.000 0.801 73 A HN 0.233 nan 8.150 nan 0.000 0.452 74 A N -1.780 121.077 122.820 0.062 0.000 2.275 74 A HA 0.437 4.756 4.320 -0.001 0.000 0.212 74 A C 1.665 179.279 177.584 0.050 0.000 1.201 74 A CA 1.030 53.090 52.037 0.038 0.000 0.843 74 A CB -0.798 18.210 19.000 0.012 0.000 0.873 74 A HN 1.787 nan 8.150 nan 0.000 0.492 75 G N -0.869 107.984 108.800 0.089 0.000 2.147 75 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.244 75 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.244 75 G C 0.175 175.135 174.900 0.099 0.000 1.005 75 G CA 0.147 45.309 45.100 0.103 0.000 0.713 75 G HN 0.760 nan 8.290 nan 0.000 0.515 76 V N 1.691 121.645 119.914 0.068 0.000 2.585 76 V HA 0.533 4.652 4.120 -0.001 0.000 0.296 76 V C 1.138 177.272 176.094 0.067 0.000 1.035 76 V CA 0.886 63.196 62.300 0.016 0.000 1.084 76 V CB 0.956 32.726 31.823 -0.087 0.000 0.953 76 V HN 0.875 nan 8.190 nan 0.000 0.483 77 T N 2.614 117.216 114.554 0.079 0.000 2.916 77 T HA 0.502 4.851 4.350 -0.001 0.000 0.292 77 T C -2.177 172.593 174.700 0.116 0.000 1.064 77 T CA -2.114 60.067 62.100 0.135 0.000 1.011 77 T CB 2.211 71.161 68.868 0.137 0.000 1.152 77 T HN 0.303 nan 8.240 nan 0.000 0.510 78 P HA 0.006 nan 4.420 nan 0.000 0.216 78 P C 1.643 179.098 177.300 0.258 0.000 1.150 78 P CA 1.455 64.674 63.100 0.198 0.000 0.837 78 P CB -0.241 31.627 31.700 0.280 0.000 0.786 79 A N -0.211 122.742 122.820 0.222 0.000 1.902 79 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 79 A C 2.199 179.882 177.584 0.165 0.000 1.181 79 A CA 1.614 53.774 52.037 0.204 0.000 0.623 79 A CB -1.277 17.797 19.000 0.124 0.000 0.818 79 A HN 0.215 nan 8.150 nan 0.000 0.443 80 Q N -1.204 118.660 119.800 0.107 0.000 2.167 80 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 80 Q C 2.246 178.268 176.000 0.037 0.000 0.970 80 Q CA 1.361 57.203 55.803 0.064 0.000 0.855 80 Q CB -0.415 28.348 28.738 0.042 0.000 0.911 80 Q HN 0.755 nan 8.270 nan 0.000 0.438 81 C N -0.141 119.166 119.300 0.012 0.000 2.425 81 C HA -0.108 4.351 4.460 -0.001 0.000 0.277 81 C C 2.244 177.152 174.990 -0.136 0.000 1.280 81 C CA 0.435 59.396 59.018 -0.095 0.000 1.744 81 C CB -0.953 26.686 27.740 -0.170 0.000 1.989 81 C HN 0.432 nan 8.230 nan 0.000 0.491 82 F N 1.230 121.172 119.950 -0.012 0.000 2.259 82 F HA -0.067 4.459 4.527 -0.001 0.000 0.298 82 F C 2.336 178.118 175.800 -0.031 0.000 1.088 82 F CA 1.393 59.371 58.000 -0.037 0.000 1.358 82 F CB -0.555 38.412 39.000 -0.055 0.000 1.040 82 F HN 0.351 nan 8.300 nan 0.000 0.505 83 E N -0.375 119.912 120.200 0.144 0.000 2.106 83 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 83 E C 2.229 178.853 176.600 0.040 0.000 0.984 83 E CA 1.260 57.707 56.400 0.078 0.000 0.806 83 E CB -0.193 29.542 29.700 0.057 0.000 0.750 83 E HN 0.405 nan 8.360 nan 0.000 0.458 84 M N 0.380 119.989 119.600 0.015 0.000 2.117 84 M HA -0.161 4.318 4.480 -0.001 0.000 0.262 84 M C 2.292 178.585 176.300 -0.012 0.000 1.065 84 M CA 1.304 56.598 55.300 -0.010 0.000 1.114 84 M CB -0.248 32.330 32.600 -0.038 0.000 1.361 84 M HN 0.126 nan 8.290 nan 0.000 0.408 85 L N -0.135 121.072 121.223 -0.026 0.000 2.042 85 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 85 L C 2.855 179.737 176.870 0.020 0.000 1.076 85 L CA 1.238 56.065 54.840 -0.022 0.000 0.749 85 L CB -0.921 41.102 42.059 -0.061 0.000 0.893 85 L HN 0.311 nan 8.230 nan 0.000 0.432 86 A N 0.150 122.996 122.820 0.044 0.000 1.902 86 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 86 A C 2.252 179.847 177.584 0.018 0.000 1.181 86 A CA 1.500 53.559 52.037 0.037 0.000 0.623 86 A CB -0.703 18.322 19.000 0.041 0.000 0.818 86 A HN 0.359 nan 8.150 nan 0.000 0.443 87 L N -0.647 120.584 121.223 0.014 0.000 2.017 87 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 87 L C 2.511 179.385 176.870 0.007 0.000 1.073 87 L CA 1.313 56.154 54.840 0.003 0.000 0.745 87 L CB -0.591 41.470 42.059 0.002 0.000 0.894 87 L HN 0.374 nan 8.230 nan 0.000 0.432 88 I N -0.325 120.263 120.570 0.029 0.000 2.163 88 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 88 I C 2.818 178.991 176.117 0.094 0.000 1.085 88 I CA 1.092 62.443 61.300 0.085 0.000 1.347 88 I CB -0.294 37.743 38.000 0.061 0.000 1.044 88 I HN 0.227 nan 8.210 nan 0.000 0.408 89 R N 1.571 122.098 120.500 0.044 0.000 2.092 89 R HA -0.156 4.183 4.340 -0.001 0.000 0.231 89 R C 1.938 178.239 176.300 0.001 0.000 1.119 89 R CA 1.586 57.705 56.100 0.032 0.000 0.970 89 R CB -0.469 29.842 30.300 0.019 0.000 0.864 89 R HN 0.400 nan 8.270 nan 0.000 0.440 90 E N -0.152 120.038 120.200 -0.017 0.000 2.204 90 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 90 E C 1.689 178.232 176.600 -0.094 0.000 0.990 90 E CA 1.221 57.596 56.400 -0.042 0.000 0.821 90 E CB 0.034 29.714 29.700 -0.034 0.000 0.750 90 E HN 0.341 nan 8.360 nan 0.000 0.477 91 K N -0.356 119.948 120.400 -0.160 0.000 2.211 91 K HA 0.042 4.361 4.320 -0.001 0.000 0.201 91 K C 0.310 176.563 176.600 -0.579 0.000 1.052 91 K CA 0.578 56.636 56.287 -0.381 0.000 0.973 91 K CB 0.451 32.651 32.500 -0.500 0.000 0.766 91 K HN 0.096 nan 8.250 nan 0.000 0.466 92 H N 0.324 119.379 119.070 -0.026 0.000 2.866 92 H HA 0.128 4.684 4.556 -0.001 0.000 0.287 92 H C -2.129 173.177 175.328 -0.037 0.000 1.106 92 H CA -1.903 54.125 56.048 -0.033 0.000 1.396 92 H CB 1.405 31.144 29.762 -0.038 0.000 1.469 92 H HN 0.024 nan 8.280 nan 0.000 0.500 93 P HA -0.104 nan 4.420 nan 0.000 0.222 93 P C 1.255 178.554 177.300 -0.002 0.000 1.153 93 P CA 1.070 64.175 63.100 0.009 0.000 0.798 93 P CB 0.379 32.075 31.700 -0.006 0.000 0.796 94 T N -3.992 110.561 114.554 -0.003 0.000 2.990 94 T HA 0.173 4.522 4.350 -0.001 0.000 0.249 94 T C 1.001 175.652 174.700 -0.081 0.000 1.039 94 T CA -0.350 61.727 62.100 -0.039 0.000 1.036 94 T CB -0.653 68.195 68.868 -0.034 0.000 0.994 94 T HN -0.014 nan 8.240 nan 0.000 0.489 95 I N 3.862 124.391 120.570 -0.069 0.000 2.668 95 I HA 0.223 4.393 4.170 -0.001 0.000 0.285 95 I C -2.571 173.434 176.117 -0.185 0.000 1.168 95 I CA -2.397 58.826 61.300 -0.128 0.000 1.424 95 I CB 1.027 38.954 38.000 -0.122 0.000 1.377 95 I HN 0.015 nan 8.210 nan 0.000 0.560 96 P HA 0.241 nan 4.420 nan 0.000 0.271 96 P C -1.008 176.130 177.300 -0.269 0.000 1.216 96 P CA 0.217 63.019 63.100 -0.497 0.000 0.771 96 P CB 0.508 31.574 31.700 -1.057 0.000 0.864 97 I N 2.758 123.232 120.570 -0.160 0.000 2.389 97 I HA 0.500 4.669 4.170 -0.001 0.000 0.288 97 I C 0.648 176.827 176.117 0.102 0.000 0.999 97 I CA -0.309 60.980 61.300 -0.019 0.000 1.129 97 I CB 1.990 39.976 38.000 -0.023 0.000 1.288 97 I HN 0.342 nan 8.210 nan 0.000 0.444 98 G N 6.863 115.777 108.800 0.191 0.000 2.452 98 G HA2 0.748 4.708 3.960 -0.001 0.000 0.324 98 G HA3 0.748 4.708 3.960 -0.001 0.000 0.324 98 G C -0.951 174.050 174.900 0.169 0.000 1.214 98 G CA -0.545 44.708 45.100 0.255 0.000 0.947 98 G HN 0.389 nan 8.290 nan 0.000 0.478 99 L N 1.141 122.448 121.223 0.139 0.000 2.334 99 L HA 0.529 4.868 4.340 -0.001 0.000 0.275 99 L C -0.676 176.266 176.870 0.120 0.000 1.036 99 L CA -1.054 53.850 54.840 0.106 0.000 0.807 99 L CB 2.006 44.113 42.059 0.080 0.000 1.231 99 L HN 0.332 nan 8.230 nan 0.000 0.438 100 L N 3.949 125.253 121.223 0.135 0.000 2.294 100 L HA 0.547 4.886 4.340 -0.001 0.000 0.283 100 L C -0.578 176.284 176.870 -0.012 0.000 1.015 100 L CA 0.002 54.889 54.840 0.077 0.000 0.831 100 L CB 0.886 43.067 42.059 0.203 0.000 1.217 100 L HN 0.463 nan 8.230 nan 0.000 0.420 101 M N 3.923 123.438 119.600 -0.142 0.000 2.716 101 M HA 0.418 4.897 4.480 -0.001 0.000 0.307 101 M C -1.170 174.861 176.300 -0.448 0.000 1.223 101 M CA -0.412 54.767 55.300 -0.201 0.000 0.871 101 M CB 1.834 34.319 32.600 -0.192 0.000 1.739 101 M HN 0.362 nan 8.290 nan 0.000 0.475 102 Y N -0.576 119.551 120.300 -0.289 0.000 2.387 102 Y HA 0.493 5.042 4.550 -0.001 0.000 0.336 102 Y C 1.264 176.893 175.900 -0.452 0.000 1.067 102 Y CA -0.105 57.758 58.100 -0.394 0.000 1.114 102 Y CB 1.701 39.783 38.460 -0.630 0.000 1.208 102 Y HN 0.889 nan 8.280 nan 0.000 0.458 103 A N 2.354 125.045 122.820 -0.215 0.000 1.940 103 A HA -0.343 3.976 4.320 -0.001 0.000 0.221 103 A C 1.999 179.546 177.584 -0.062 0.000 1.190 103 A CA 2.626 54.572 52.037 -0.151 0.000 0.647 103 A CB -0.691 18.227 19.000 -0.137 0.000 0.821 103 A HN 0.915 nan 8.150 nan 0.000 0.457 104 N N -0.281 118.332 118.700 -0.144 0.000 2.223 104 N HA -0.067 4.673 4.740 -0.001 0.000 0.185 104 N C 1.455 176.954 175.510 -0.019 0.000 1.016 104 N CA 1.357 54.405 53.050 -0.003 0.000 0.863 104 N CB -0.355 38.182 38.487 0.084 0.000 0.983 104 N HN 0.530 nan 8.380 nan 0.000 0.429 105 L N -0.854 120.237 121.223 -0.220 0.000 2.291 105 L HA -0.033 4.307 4.340 -0.001 0.000 0.214 105 L C 1.738 178.444 176.870 -0.274 0.000 1.120 105 L CA 0.380 55.139 54.840 -0.134 0.000 0.799 105 L CB -0.080 41.905 42.059 -0.124 0.000 0.925 105 L HN 0.087 nan 8.230 nan 0.000 0.446 106 V N -1.151 118.499 119.914 -0.440 0.000 2.599 106 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 106 V C 2.024 178.048 176.094 -0.117 0.000 1.046 106 V CA 1.210 63.076 62.300 -0.724 0.000 1.065 106 V CB -0.307 31.186 31.823 -0.549 0.000 0.703 106 V HN 0.305 nan 8.190 nan 0.000 0.464 107 F N 1.741 121.651 119.950 -0.068 0.000 2.293 107 F HA -0.034 4.493 4.527 -0.001 0.000 0.297 107 F C 2.138 177.938 175.800 0.001 0.000 1.089 107 F CA 1.313 59.309 58.000 -0.008 0.000 1.377 107 F CB -0.347 38.691 39.000 0.063 0.000 1.051 107 F HN 0.212 nan 8.300 nan 0.000 0.511 108 N N 1.432 120.173 118.700 0.068 0.000 2.096 108 N HA -0.354 4.385 4.740 -0.001 0.000 0.198 108 N C 1.257 176.700 175.510 -0.112 0.000 1.017 108 N CA 2.942 56.002 53.050 0.016 0.000 0.889 108 N CB -1.169 37.368 38.487 0.084 0.000 1.081 108 N HN 0.426 nan 8.380 nan 0.000 0.549 109 N N -0.957 117.701 118.700 -0.070 0.000 2.295 109 N HA 0.441 5.181 4.740 -0.001 0.000 0.221 109 N C 0.403 175.837 175.510 -0.127 0.000 1.129 109 N CA 0.570 53.571 53.050 -0.082 0.000 0.836 109 N CB -0.189 38.284 38.487 -0.023 0.000 1.040 109 N HN 0.796 nan 8.380 nan 0.000 0.494 110 G N -0.422 108.241 108.800 -0.230 0.000 3.233 110 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.686 110 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.686 110 G C 0.539 175.378 174.900 -0.101 0.000 1.153 110 G CA -0.230 44.738 45.100 -0.220 0.000 0.853 110 G HN 0.302 nan 8.290 nan 0.000 0.582 111 I N 0.938 121.448 120.570 -0.101 0.000 2.179 111 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 111 I C 2.473 178.700 176.117 0.184 0.000 1.088 111 I CA 1.889 63.212 61.300 0.038 0.000 1.357 111 I CB -0.179 37.766 38.000 -0.092 0.000 1.051 111 I HN 0.685 nan 8.210 nan 0.000 0.409 112 D N 0.860 121.317 120.400 0.094 0.000 2.104 112 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 112 D C 2.201 178.483 176.300 -0.029 0.000 0.994 112 D CA 1.577 55.644 54.000 0.111 0.000 0.830 112 D CB 0.004 40.871 40.800 0.112 0.000 0.959 112 D HN 0.310 nan 8.370 nan 0.000 0.452 113 A N -0.453 122.350 122.820 -0.028 0.000 1.940 113 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 113 A C 2.134 179.632 177.584 -0.144 0.000 1.176 113 A CA 1.181 53.164 52.037 -0.090 0.000 0.631 113 A CB -1.071 17.888 19.000 -0.068 0.000 0.814 113 A HN 0.396 nan 8.150 nan 0.000 0.446 114 F N -0.671 119.162 119.950 -0.195 0.000 2.075 114 F HA -0.183 4.343 4.527 -0.001 0.000 0.297 114 F C 2.100 177.711 175.800 -0.315 0.000 1.113 114 F CA 1.832 59.679 58.000 -0.255 0.000 1.218 114 F CB -0.456 38.392 39.000 -0.252 0.000 0.984 114 F HN 0.298 nan 8.300 nan 0.000 0.472 115 Y N 0.095 120.318 120.300 -0.127 0.000 2.293 115 Y HA -0.071 4.479 4.550 -0.001 0.000 0.291 115 Y C 2.531 178.116 175.900 -0.524 0.000 1.137 115 Y CA 1.071 59.017 58.100 -0.257 0.000 1.202 115 Y CB -1.159 37.238 38.460 -0.104 0.000 0.990 115 Y HN 0.169 nan 8.280 nan 0.000 0.537 116 A N 0.015 122.451 122.820 -0.640 0.000 1.930 116 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 116 A C 2.195 179.619 177.584 -0.267 0.000 1.175 116 A CA 1.761 53.532 52.037 -0.442 0.000 0.627 116 A CB -0.489 18.345 19.000 -0.277 0.000 0.815 116 A HN 0.308 nan 8.150 nan 0.000 0.443 117 R N -0.161 120.091 120.500 -0.412 0.000 2.092 117 R HA -0.079 4.261 4.340 -0.001 0.000 0.231 117 R C 1.951 178.011 176.300 -0.400 0.000 1.119 117 R CA 2.061 57.840 56.100 -0.536 0.000 0.970 117 R CB -1.540 28.173 30.300 -0.977 0.000 0.864 117 R HN 0.518 nan 8.270 nan 0.000 0.440 118 C N 0.395 119.489 119.300 -0.343 0.000 2.432 118 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 118 C C 2.509 177.502 174.990 0.004 0.000 1.249 118 C CA 1.218 60.197 59.018 -0.064 0.000 1.725 118 C CB -0.830 26.849 27.740 -0.102 0.000 2.028 118 C HN 0.671 nan 8.230 nan 0.000 0.477 119 E N 0.889 121.091 120.200 0.002 0.000 2.077 119 E HA -0.288 4.061 4.350 -0.001 0.000 0.193 119 E C 2.266 178.881 176.600 0.026 0.000 0.989 119 E CA 1.593 58.027 56.400 0.056 0.000 0.800 119 E CB -0.221 29.551 29.700 0.121 0.000 0.746 119 E HN 0.850 nan 8.360 nan 0.000 0.452 120 Q N 0.241 120.031 119.800 -0.016 0.000 2.224 120 Q HA -0.106 4.234 4.340 -0.001 0.000 0.203 120 Q C 2.096 178.093 176.000 -0.003 0.000 0.970 120 Q CA 1.690 57.482 55.803 -0.018 0.000 0.865 120 Q CB -0.265 28.441 28.738 -0.053 0.000 0.922 120 Q HN 0.345 nan 8.270 nan 0.000 0.445 121 V N -3.329 116.594 119.914 0.015 0.000 3.406 121 V HA 0.439 4.558 4.120 -0.001 0.000 0.263 121 V C 1.283 177.403 176.094 0.044 0.000 1.172 121 V CA 0.640 62.971 62.300 0.051 0.000 1.140 121 V CB -0.056 31.850 31.823 0.138 0.000 0.784 121 V HN 0.512 nan 8.190 nan 0.000 0.467 122 G N -0.173 108.651 108.800 0.040 0.000 2.138 122 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.193 122 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.193 122 G C -0.029 174.891 174.900 0.034 0.000 0.998 122 G CA -0.082 45.037 45.100 0.032 0.000 0.668 122 G HN 0.654 nan 8.290 nan 0.000 0.516 123 V N 0.938 120.883 119.914 0.053 0.000 2.811 123 V HA 0.267 4.387 4.120 -0.001 0.000 0.302 123 V C 1.130 177.276 176.094 0.087 0.000 1.063 123 V CA 0.741 63.077 62.300 0.060 0.000 1.088 123 V CB 1.395 33.259 31.823 0.068 0.000 0.982 123 V HN 0.331 nan 8.190 nan 0.000 0.485 124 D N 1.155 121.617 120.400 0.103 0.000 2.380 124 D HA 0.108 4.747 4.640 -0.001 0.000 0.212 124 D C 0.632 177.113 176.300 0.301 0.000 1.021 124 D CA 0.757 54.854 54.000 0.162 0.000 0.884 124 D CB 0.922 41.734 40.800 0.020 0.000 1.001 124 D HN 0.669 nan 8.370 nan 0.000 0.506 125 S N -0.436 115.443 115.700 0.298 0.000 2.596 125 S HA 0.620 5.090 4.470 -0.001 0.000 0.270 125 S C -1.044 173.658 174.600 0.170 0.000 1.155 125 S CA -0.758 57.574 58.200 0.220 0.000 0.827 125 S CB 2.657 65.943 63.200 0.142 0.000 1.130 125 S HN -0.162 nan 8.310 nan 0.000 0.467 126 V N 1.704 121.694 119.914 0.128 0.000 2.668 126 V HA 0.540 4.659 4.120 -0.001 0.000 0.304 126 V C -1.056 175.032 176.094 -0.011 0.000 1.071 126 V CA -0.611 61.771 62.300 0.136 0.000 0.894 126 V CB 1.641 33.654 31.823 0.317 0.000 1.008 126 V HN 0.935 nan 8.190 nan 0.000 0.425 127 L N 5.784 126.974 121.223 -0.054 0.000 2.298 127 L HA 0.663 5.002 4.340 -0.001 0.000 0.284 127 L C -0.892 175.867 176.870 -0.186 0.000 1.013 127 L CA -0.541 54.201 54.840 -0.163 0.000 0.824 127 L CB 1.576 43.570 42.059 -0.109 0.000 1.221 127 L HN 0.502 nan 8.230 nan 0.000 0.418 128 V N 5.994 125.761 119.914 -0.245 0.000 2.334 128 V HA 0.238 4.358 4.120 -0.001 0.000 0.267 128 V C 1.253 177.146 176.094 -0.335 0.000 1.040 128 V CA 0.199 62.312 62.300 -0.313 0.000 0.866 128 V CB 0.718 32.308 31.823 -0.388 0.000 1.019 128 V HN 1.014 nan 8.190 nan 0.000 0.468 129 A N 4.429 126.993 122.820 -0.428 0.000 1.927 129 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 129 A C 1.516 178.960 177.584 -0.232 0.000 1.185 129 A CA 2.180 53.981 52.037 -0.393 0.000 0.639 129 A CB -0.284 18.305 19.000 -0.686 0.000 0.820 129 A HN 0.923 nan 8.150 nan 0.000 0.451 130 D N -1.063 119.213 120.400 -0.207 0.000 2.587 130 D HA 0.273 4.912 4.640 -0.001 0.000 0.233 130 D C -0.458 175.753 176.300 -0.149 0.000 1.213 130 D CA -0.192 53.752 54.000 -0.092 0.000 0.827 130 D CB -0.175 40.646 40.800 0.036 0.000 1.006 130 D HN 0.066 nan 8.370 nan 0.000 0.490 131 V N 2.673 122.461 119.914 -0.211 0.000 2.305 131 V HA 0.306 4.425 4.120 -0.001 0.000 0.275 131 V C -2.053 173.993 176.094 -0.079 0.000 1.020 131 V CA -1.340 60.815 62.300 -0.242 0.000 0.811 131 V CB 1.628 33.115 31.823 -0.559 0.000 1.031 131 V HN 0.129 nan 8.190 nan 0.000 0.439 132 P HA 0.151 nan 4.420 nan 0.000 0.274 132 P C 1.309 178.610 177.300 0.001 0.000 1.246 132 P CA -0.117 62.982 63.100 -0.001 0.000 0.795 132 P CB 1.510 33.198 31.700 -0.019 0.000 1.006 133 V N -1.047 118.834 119.914 -0.055 0.000 2.453 133 V HA -0.261 3.858 4.120 -0.001 0.000 0.252 133 V C 1.953 177.996 176.094 -0.084 0.000 1.068 133 V CA 1.985 64.177 62.300 -0.181 0.000 1.070 133 V CB -1.800 29.896 31.823 -0.211 0.000 0.664 133 V HN 0.373 nan 8.190 nan 0.000 0.461 134 E N 0.604 120.781 120.200 -0.038 0.000 2.204 134 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 134 E C 2.027 178.622 176.600 -0.009 0.000 0.990 134 E CA 1.408 57.797 56.400 -0.018 0.000 0.821 134 E CB -0.169 29.524 29.700 -0.012 0.000 0.750 134 E HN 0.708 nan 8.360 nan 0.000 0.477 135 E N -0.767 119.434 120.200 0.001 0.000 2.538 135 E HA 0.081 4.430 4.350 -0.001 0.000 0.207 135 E C 1.253 177.925 176.600 0.120 0.000 1.002 135 E CA 0.295 56.721 56.400 0.044 0.000 0.952 135 E CB 0.733 30.448 29.700 0.026 0.000 1.031 135 E HN 0.218 nan 8.360 nan 0.000 0.476 136 S N 0.328 116.074 115.700 0.078 0.000 2.489 136 S HA 0.030 4.499 4.470 -0.001 0.000 0.228 136 S C 2.145 176.861 174.600 0.192 0.000 0.995 136 S CA 0.624 58.940 58.200 0.193 0.000 0.934 136 S CB 0.052 63.367 63.200 0.192 0.000 0.771 136 S HN 0.188 nan 8.310 nan 0.000 0.522 137 A N 3.558 126.393 122.820 0.025 0.000 1.870 137 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 137 A C 0.186 177.779 177.584 0.016 0.000 1.224 137 A CA 2.122 54.134 52.037 -0.042 0.000 0.650 137 A CB -2.090 16.875 19.000 -0.059 0.000 0.836 137 A HN 0.568 nan 8.150 nan 0.000 0.454 138 P HA -0.106 nan 4.420 nan 0.000 0.218 138 P C 1.011 178.221 177.300 -0.150 0.000 1.148 138 P CA 1.144 64.189 63.100 -0.092 0.000 0.822 138 P CB -0.165 31.426 31.700 -0.182 0.000 0.784 139 F N 0.431 120.407 119.950 0.044 0.000 2.098 139 F HA -0.073 4.453 4.527 -0.001 0.000 0.294 139 F C 2.578 178.284 175.800 -0.156 0.000 1.107 139 F CA 1.133 59.161 58.000 0.047 0.000 1.234 139 F CB -1.037 38.049 39.000 0.144 0.000 1.002 139 F HN -0.165 nan 8.300 nan 0.000 0.472 140 R N 0.616 121.201 120.500 0.142 0.000 2.115 140 R HA -0.145 4.195 4.340 -0.001 0.000 0.230 140 R C 1.773 178.031 176.300 -0.070 0.000 1.111 140 R CA 1.523 57.646 56.100 0.038 0.000 0.976 140 R CB -0.993 29.410 30.300 0.171 0.000 0.870 140 R HN 0.337 nan 8.270 nan 0.000 0.445 141 Q N 1.030 120.788 119.800 -0.070 0.000 2.079 141 Q HA -0.028 4.311 4.340 -0.001 0.000 0.200 141 Q C 2.379 178.316 176.000 -0.105 0.000 0.974 141 Q CA 1.774 57.533 55.803 -0.074 0.000 0.840 141 Q CB -0.144 28.560 28.738 -0.058 0.000 0.898 141 Q HN 0.528 nan 8.270 nan 0.000 0.430 142 A N 0.961 123.683 122.820 -0.163 0.000 1.930 142 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 142 A C 2.263 179.696 177.584 -0.252 0.000 1.175 142 A CA 1.485 53.447 52.037 -0.125 0.000 0.627 142 A CB -0.800 18.143 19.000 -0.095 0.000 0.815 142 A HN 0.393 nan 8.150 nan 0.000 0.443 143 A N 0.038 122.437 122.820 -0.702 0.000 1.858 143 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 143 A C 2.153 179.683 177.584 -0.090 0.000 1.190 143 A CA 1.580 53.289 52.037 -0.548 0.000 0.617 143 A CB -0.721 18.013 19.000 -0.443 0.000 0.827 143 A HN 0.472 nan 8.150 nan 0.000 0.443 144 L N -1.098 120.079 121.223 -0.076 0.000 2.131 144 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 144 L C 2.786 179.639 176.870 -0.028 0.000 1.092 144 L CA 1.254 56.085 54.840 -0.016 0.000 0.759 144 L CB -0.493 41.561 42.059 -0.008 0.000 0.903 144 L HN 0.360 nan 8.230 nan 0.000 0.435 145 R N -0.657 119.803 120.500 -0.067 0.000 2.152 145 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 145 R C 0.923 177.028 176.300 -0.325 0.000 1.117 145 R CA 1.004 56.991 56.100 -0.189 0.000 0.981 145 R CB -0.203 29.948 30.300 -0.248 0.000 0.870 145 R HN 0.492 nan 8.270 nan 0.000 0.451 146 H N -0.156 118.921 119.070 0.011 0.000 2.486 146 H HA 0.236 4.791 4.556 -0.001 0.000 0.284 146 H C -0.298 175.064 175.328 0.056 0.000 1.103 146 H CA -0.430 55.646 56.048 0.046 0.000 1.089 146 H CB 0.184 30.002 29.762 0.092 0.000 1.603 146 H HN 0.095 nan 8.280 nan 0.000 0.557 147 N N 0.945 119.705 118.700 0.099 0.000 2.735 147 N HA -0.158 4.581 4.740 -0.001 0.000 0.248 147 N C -0.876 174.713 175.510 0.131 0.000 1.083 147 N CA 0.587 53.693 53.050 0.095 0.000 0.703 147 N CB -0.963 37.570 38.487 0.078 0.000 1.005 147 N HN 0.346 nan 8.380 nan 0.000 0.550 148 I N 0.285 120.946 120.570 0.152 0.000 2.441 148 I HA 0.431 4.601 4.170 -0.001 0.000 0.295 148 I C 0.847 177.043 176.117 0.132 0.000 0.994 148 I CA -1.185 60.226 61.300 0.186 0.000 1.144 148 I CB 1.530 39.713 38.000 0.305 0.000 1.314 148 I HN 0.075 nan 8.210 nan 0.000 0.445 149 A N 9.201 132.102 122.820 0.136 0.000 2.354 149 A HA 0.586 4.905 4.320 -0.001 0.000 0.281 149 A C -2.329 175.243 177.584 -0.020 0.000 1.174 149 A CA -1.176 50.895 52.037 0.057 0.000 0.828 149 A CB -0.197 18.830 19.000 0.044 0.000 1.099 149 A HN 0.424 nan 8.150 nan 0.000 0.516 150 P HA 0.299 nan 4.420 nan 0.000 0.287 150 P C -0.732 176.289 177.300 -0.464 0.000 1.294 150 P CA -0.099 62.864 63.100 -0.229 0.000 0.776 150 P CB 1.050 32.660 31.700 -0.151 0.000 0.889 151 I N 4.665 124.895 120.570 -0.568 0.000 2.385 151 I HA 0.382 4.552 4.170 -0.001 0.000 0.294 151 I C 0.332 176.019 176.117 -0.717 0.000 0.988 151 I CA -0.582 60.386 61.300 -0.554 0.000 1.265 151 I CB 0.036 37.756 38.000 -0.466 0.000 1.388 151 I HN 0.226 nan 8.210 nan 0.000 0.480 152 F N 5.206 125.133 119.950 -0.038 0.000 2.532 152 F HA 0.526 5.052 4.527 -0.001 0.000 0.321 152 F C 0.408 176.211 175.800 0.007 0.000 1.089 152 F CA -0.738 57.252 58.000 -0.017 0.000 0.926 152 F CB 1.538 40.548 39.000 0.015 0.000 1.168 152 F HN 0.174 nan 8.300 nan 0.000 0.459 153 I N 2.438 123.096 120.570 0.148 0.000 2.395 153 I HA 0.172 4.341 4.170 -0.001 0.000 0.289 153 I C -0.477 175.670 176.117 0.051 0.000 1.023 153 I CA -0.350 60.967 61.300 0.029 0.000 1.350 153 I CB 0.976 38.875 38.000 -0.168 0.000 1.409 153 I HN 0.537 nan 8.210 nan 0.000 0.507 154 C N 10.009 129.340 119.300 0.053 0.000 2.264 154 C HA 0.510 4.969 4.460 -0.001 0.000 0.322 154 C C -2.007 172.969 174.990 -0.024 0.000 1.210 154 C CA -2.061 56.973 59.018 0.026 0.000 1.539 154 C CB 0.173 27.943 27.740 0.051 0.000 2.167 154 C HN 0.522 nan 8.230 nan 0.000 0.463 155 P HA 0.221 nan 4.420 nan 0.000 0.272 155 P C -2.093 175.177 177.300 -0.050 0.000 1.230 155 P CA -0.901 62.157 63.100 -0.070 0.000 0.788 155 P CB 0.583 32.249 31.700 -0.057 0.000 0.949 156 P HA -0.143 nan 4.420 nan 0.000 0.222 156 P C 0.727 178.008 177.300 -0.032 0.000 1.147 156 P CA 1.454 64.512 63.100 -0.070 0.000 0.790 156 P CB -0.128 31.520 31.700 -0.086 0.000 0.780 157 N N -0.186 118.505 118.700 -0.016 0.000 2.280 157 N HA 0.088 4.828 4.740 -0.001 0.000 0.192 157 N C 0.465 175.982 175.510 0.013 0.000 1.109 157 N CA -0.248 52.806 53.050 0.006 0.000 0.855 157 N CB -0.754 37.735 38.487 0.002 0.000 0.974 157 N HN -0.068 nan 8.380 nan 0.000 0.482 158 A N 1.478 124.302 122.820 0.007 0.000 2.580 158 A HA 0.082 4.401 4.320 -0.001 0.000 0.244 158 A C 0.072 177.671 177.584 0.025 0.000 1.045 158 A CA 0.040 52.083 52.037 0.009 0.000 0.761 158 A CB -0.454 18.550 19.000 0.008 0.000 0.962 158 A HN 0.617 nan 8.150 nan 0.000 0.512 159 D N 1.614 122.022 120.400 0.014 0.000 2.398 159 D HA 0.207 4.847 4.640 -0.001 0.000 0.247 159 D C 0.713 177.025 176.300 0.020 0.000 1.227 159 D CA 0.013 54.025 54.000 0.020 0.000 0.980 159 D CB 0.315 41.119 40.800 0.006 0.000 1.106 159 D HN 0.495 nan 8.370 nan 0.000 0.493 160 D N -1.025 119.392 120.400 0.029 0.000 2.133 160 D HA -0.209 4.430 4.640 -0.001 0.000 0.195 160 D C 1.110 177.374 176.300 -0.059 0.000 0.997 160 D CA 1.420 55.437 54.000 0.029 0.000 0.840 160 D CB -0.030 40.796 40.800 0.042 0.000 0.947 160 D HN 0.351 nan 8.370 nan 0.000 0.452 161 D N -0.330 120.028 120.400 -0.070 0.000 2.117 161 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 161 D C 2.081 178.300 176.300 -0.136 0.000 0.987 161 D CA 0.499 54.429 54.000 -0.115 0.000 0.829 161 D CB -0.376 40.375 40.800 -0.081 0.000 0.961 161 D HN 0.251 nan 8.370 nan 0.000 0.460 162 L N 0.781 121.950 121.223 -0.090 0.000 2.056 162 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 162 L C 2.212 179.021 176.870 -0.101 0.000 1.078 162 L CA 1.243 56.028 54.840 -0.091 0.000 0.749 162 L CB -0.605 41.424 42.059 -0.050 0.000 0.901 162 L HN -0.005 nan 8.230 nan 0.000 0.433 163 L N -0.849 120.339 121.223 -0.059 0.000 2.042 163 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 163 L C 2.765 179.567 176.870 -0.113 0.000 1.076 163 L CA 1.469 56.306 54.840 -0.006 0.000 0.749 163 L CB -0.479 41.660 42.059 0.133 0.000 0.893 163 L HN 0.249 nan 8.230 nan 0.000 0.432 164 R N -0.569 119.743 120.500 -0.314 0.000 2.075 164 R HA -0.159 4.181 4.340 -0.001 0.000 0.232 164 R C 2.341 178.394 176.300 -0.413 0.000 1.126 164 R CA 1.238 57.032 56.100 -0.510 0.000 0.963 164 R CB -0.250 29.701 30.300 -0.583 0.000 0.858 164 R HN 0.482 nan 8.270 nan 0.000 0.435 165 Q N 0.045 119.604 119.800 -0.401 0.000 2.046 165 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 165 Q C 2.248 177.912 176.000 -0.560 0.000 0.975 165 Q CA 1.509 56.943 55.803 -0.614 0.000 0.836 165 Q CB -0.052 28.439 28.738 -0.411 0.000 0.896 165 Q HN 0.160 nan 8.270 nan 0.000 0.428 166 V N 1.117 120.864 119.914 -0.278 0.000 2.332 166 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 166 V C 2.274 178.341 176.094 -0.046 0.000 1.055 166 V CA 1.864 64.091 62.300 -0.121 0.000 1.038 166 V CB -0.965 30.851 31.823 -0.012 0.000 0.651 166 V HN 0.402 nan 8.190 nan 0.000 0.450 167 A N -0.868 121.909 122.820 -0.071 0.000 1.933 167 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 167 A C 2.548 180.111 177.584 -0.035 0.000 1.175 167 A CA 2.238 54.275 52.037 -0.001 0.000 0.628 167 A CB -0.615 18.421 19.000 0.060 0.000 0.814 167 A HN 0.499 nan 8.150 nan 0.000 0.444 168 S N -1.958 113.630 115.700 -0.186 0.000 2.377 168 S HA -0.054 4.416 4.470 -0.001 0.000 0.223 168 S C 1.885 176.482 174.600 -0.005 0.000 1.030 168 S CA 1.142 59.233 58.200 -0.182 0.000 0.970 168 S CB -0.403 62.560 63.200 -0.395 0.000 0.830 168 S HN 0.568 nan 8.310 nan 0.000 0.473 169 Y N 1.755 122.041 120.300 -0.023 0.000 2.365 169 Y HA 0.364 4.914 4.550 -0.001 0.000 0.293 169 Y C 1.784 177.851 175.900 0.278 0.000 1.119 169 Y CA -0.499 57.627 58.100 0.044 0.000 1.203 169 Y CB -1.284 37.046 38.460 -0.216 0.000 1.026 169 Y HN 0.277 nan 8.280 nan 0.000 0.549 170 G N 0.353 109.423 108.800 0.450 0.000 2.539 170 G HA2 0.469 4.429 3.960 -0.001 0.000 0.258 170 G HA3 0.469 4.429 3.960 -0.001 0.000 0.258 170 G C -0.639 174.362 174.900 0.169 0.000 1.202 170 G CA -0.184 45.149 45.100 0.388 0.000 0.851 170 G HN 0.072 nan 8.290 nan 0.000 0.556 171 R N -1.471 119.064 120.500 0.057 0.000 2.764 171 R HA 0.636 4.975 4.340 -0.001 0.000 0.270 171 R C 0.863 177.112 176.300 -0.085 0.000 1.014 171 R CA 0.693 56.810 56.100 0.027 0.000 0.904 171 R CB 1.439 31.773 30.300 0.056 0.000 1.236 171 R HN 1.407 nan 8.270 nan 0.000 0.466 172 G N 0.360 109.142 108.800 -0.029 0.000 5.452 172 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.310 172 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.310 172 G C -0.851 174.015 174.900 -0.057 0.000 1.392 172 G CA 1.054 46.048 45.100 -0.177 0.000 0.942 172 G HN 1.060 nan 8.290 nan 0.000 0.776 173 Y N -1.414 118.750 120.300 -0.226 0.000 2.624 173 Y HA 0.724 5.273 4.550 -0.001 0.000 0.334 173 Y C -0.460 175.396 175.900 -0.073 0.000 1.155 173 Y CA -0.666 57.349 58.100 -0.143 0.000 1.046 173 Y CB 0.661 39.077 38.460 -0.073 0.000 1.316 173 Y HN 0.323 nan 8.280 nan 0.000 0.457 174 T N 2.814 117.484 114.554 0.194 0.000 2.767 174 T HA 0.188 4.537 4.350 -0.001 0.000 0.288 174 T C -1.439 173.431 174.700 0.285 0.000 0.963 174 T CA -0.232 61.971 62.100 0.171 0.000 1.019 174 T CB 0.132 69.060 68.868 0.101 0.000 0.923 174 T HN 0.560 nan 8.240 nan 0.000 0.468 175 Y N 4.483 124.885 120.300 0.170 0.000 2.556 175 Y HA 0.430 4.979 4.550 -0.001 0.000 0.352 175 Y C -0.466 175.453 175.900 0.033 0.000 1.006 175 Y CA -1.559 56.641 58.100 0.166 0.000 1.277 175 Y CB 0.032 38.571 38.460 0.132 0.000 1.136 175 Y HN 0.459 nan 8.280 nan 0.000 0.523 176 L N 7.196 128.518 121.223 0.165 0.000 2.260 176 L HA 0.398 4.737 4.340 -0.001 0.000 0.289 176 L C -1.045 175.867 176.870 0.069 0.000 1.057 176 L CA -0.219 54.673 54.840 0.087 0.000 0.811 176 L CB 0.405 42.471 42.059 0.011 0.000 1.184 176 L HN 0.529 nan 8.230 nan 0.000 0.429 177 L N 4.743 125.953 121.223 -0.021 0.000 2.367 177 L HA 0.293 4.632 4.340 -0.001 0.000 0.275 177 L C 1.083 177.902 176.870 -0.085 0.000 1.129 177 L CA -0.318 54.414 54.840 -0.180 0.000 0.839 177 L CB 0.892 42.720 42.059 -0.386 0.000 1.133 177 L HN 0.876 nan 8.230 nan 0.000 0.453 195 H N 1.368 120.503 119.070 0.107 0.000 2.520 195 H HA 0.410 4.965 4.556 -0.002 0.000 0.279 195 H C 1.933 177.301 175.328 0.067 0.000 0.990 195 H CA 1.136 57.108 56.048 -0.127 0.000 1.288 195 H CB 0.214 29.774 29.762 -0.337 0.000 1.446 195 H HN 0.252 nan 8.280 nan 0.000 0.538 196 L N -0.116 121.275 121.223 0.281 0.000 2.093 196 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 196 L C 2.117 178.996 176.870 0.014 0.000 1.085 196 L CA 1.103 56.007 54.840 0.106 0.000 0.755 196 L CB -0.300 41.835 42.059 0.126 0.000 0.904 196 L HN 0.325 nan 8.230 nan 0.000 0.435 197 I N -0.225 120.375 120.570 0.051 0.000 2.286 197 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 197 I C 2.607 178.677 176.117 -0.077 0.000 1.115 197 I CA 1.429 62.725 61.300 -0.007 0.000 1.392 197 I CB -0.231 37.780 38.000 0.019 0.000 1.065 197 I HN 0.355 nan 8.210 nan 0.000 0.418 198 E N 1.211 121.338 120.200 -0.121 0.000 2.072 198 E HA -0.198 4.151 4.350 -0.001 0.000 0.190 198 E C 2.151 178.577 176.600 -0.290 0.000 0.982 198 E CA 0.895 57.176 56.400 -0.198 0.000 0.803 198 E CB 0.205 29.771 29.700 -0.223 0.000 0.755 198 E HN 0.273 nan 8.360 nan 0.000 0.453 199 K N 0.450 120.636 120.400 -0.358 0.000 2.097 199 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 199 K C 2.307 178.689 176.600 -0.363 0.000 1.050 199 K CA 0.734 56.760 56.287 -0.435 0.000 0.938 199 K CB -0.228 32.087 32.500 -0.307 0.000 0.718 199 K HN 0.281 nan 8.250 nan 0.000 0.442 200 L N 1.067 122.207 121.223 -0.138 0.000 2.083 200 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 200 L C 2.362 179.194 176.870 -0.064 0.000 1.083 200 L CA 1.402 56.230 54.840 -0.021 0.000 0.752 200 L CB -0.279 41.780 42.059 -0.000 0.000 0.899 200 L HN 0.150 nan 8.230 nan 0.000 0.433 201 K N -0.329 119.990 120.400 -0.135 0.000 2.097 201 K HA -0.211 4.109 4.320 -0.001 0.000 0.205 201 K C 1.992 178.469 176.600 -0.204 0.000 1.050 201 K CA 1.102 57.294 56.287 -0.159 0.000 0.938 201 K CB -0.088 32.316 32.500 -0.161 0.000 0.718 201 K HN 0.297 nan 8.250 nan 0.000 0.442 202 E N 0.206 120.244 120.200 -0.269 0.000 2.153 202 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 202 E C 0.608 177.145 176.600 -0.105 0.000 0.988 202 E CA 1.055 57.276 56.400 -0.298 0.000 0.811 202 E CB 0.147 29.526 29.700 -0.534 0.000 0.746 202 E HN 0.325 nan 8.360 nan 0.000 0.466 203 Y N -0.383 119.960 120.300 0.071 0.000 2.532 203 Y HA 0.149 4.699 4.550 -0.001 0.000 0.283 203 Y C -0.276 175.753 175.900 0.214 0.000 1.181 203 Y CA 0.108 58.279 58.100 0.118 0.000 1.256 203 Y CB -0.415 38.051 38.460 0.010 0.000 1.112 203 Y HN 0.116 nan 8.280 nan 0.000 0.521 204 H N -1.508 117.600 119.070 0.063 0.000 2.791 204 H HA -0.116 4.440 4.556 -0.001 0.000 0.302 204 H C 0.716 176.064 175.328 0.033 0.000 1.198 204 H CA -0.205 55.862 56.048 0.032 0.000 1.145 204 H CB -1.481 28.302 29.762 0.035 0.000 1.385 204 H HN 0.396 nan 8.280 nan 0.000 0.409 205 A N 0.090 122.978 122.820 0.114 0.000 2.313 205 A HA 0.729 5.048 4.320 -0.001 0.000 0.261 205 A C 1.024 178.625 177.584 0.028 0.000 1.090 205 A CA -0.041 52.042 52.037 0.077 0.000 0.807 205 A CB 0.397 19.439 19.000 0.070 0.000 1.055 205 A HN 0.830 nan 8.150 nan 0.000 0.492 206 A N 1.477 124.315 122.820 0.030 0.000 2.466 206 A HA 0.510 4.829 4.320 -0.001 0.000 0.238 206 A C -2.254 175.279 177.584 -0.085 0.000 1.074 206 A CA -0.966 51.066 52.037 -0.010 0.000 0.774 206 A CB -0.863 18.145 19.000 0.014 0.000 1.015 206 A HN 0.617 nan 8.150 nan 0.000 0.498 207 P HA 0.150 nan 4.420 nan 0.000 0.263 207 P C -0.396 176.746 177.300 -0.264 0.000 1.175 207 P CA 0.804 63.657 63.100 -0.412 0.000 0.761 207 P CB 0.415 31.479 31.700 -1.060 0.000 0.794 208 A N 4.466 127.176 122.820 -0.182 0.000 2.363 208 A HA 0.484 4.803 4.320 -0.001 0.000 0.270 208 A C -0.419 177.092 177.584 -0.121 0.000 1.121 208 A CA -0.347 51.637 52.037 -0.089 0.000 0.800 208 A CB -0.123 18.845 19.000 -0.054 0.000 1.052 208 A HN 0.516 nan 8.150 nan 0.000 0.493 209 L N 2.532 123.678 121.223 -0.128 0.000 2.349 209 L HA 0.369 4.708 4.340 -0.001 0.000 0.278 209 L C 0.198 176.917 176.870 -0.251 0.000 0.996 209 L CA -0.344 54.353 54.840 -0.237 0.000 0.825 209 L CB 1.763 43.516 42.059 -0.509 0.000 1.243 209 L HN 0.881 nan 8.230 nan 0.000 0.412 210 Q N 1.820 121.525 119.800 -0.159 0.000 2.286 210 Q HA 0.560 4.900 4.340 -0.001 0.000 0.257 210 Q C -0.336 175.594 176.000 -0.117 0.000 0.941 210 Q CA -0.254 55.485 55.803 -0.106 0.000 0.912 210 Q CB 1.676 30.398 28.738 -0.026 0.000 1.192 210 Q HN 0.804 nan 8.270 nan 0.000 0.410 211 G N 1.919 110.698 108.800 -0.035 0.000 2.680 211 G HA2 0.696 4.655 3.960 -0.001 0.000 0.290 211 G HA3 0.696 4.655 3.960 -0.001 0.000 0.290 211 G C -1.548 173.675 174.900 0.538 0.000 1.355 211 G CA -0.561 44.660 45.100 0.201 0.000 0.903 211 G HN 0.618 nan 8.290 nan 0.000 0.474 212 F N -0.930 119.114 119.950 0.157 0.000 2.159 212 F HA 0.089 4.616 4.527 -0.001 0.000 0.522 212 F C 1.249 177.097 175.800 0.081 0.000 1.290 212 F CA 0.924 58.990 58.000 0.110 0.000 1.674 212 F CB -0.999 38.064 39.000 0.105 0.000 2.679 212 F HN 2.052 nan 8.300 nan 0.000 0.723 213 G N 1.758 110.654 108.800 0.160 0.000 2.179 213 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 213 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 213 G C 0.099 175.079 174.900 0.133 0.000 0.977 213 G CA -0.103 45.072 45.100 0.124 0.000 0.641 213 G HN 0.802 nan 8.290 nan 0.000 0.533 214 I N 2.626 123.293 120.570 0.163 0.000 2.406 214 I HA 0.326 4.496 4.170 -0.001 0.000 0.293 214 I C 1.352 177.604 176.117 0.226 0.000 1.101 214 I CA 1.189 62.594 61.300 0.175 0.000 1.334 214 I CB 0.345 38.456 38.000 0.187 0.000 1.421 214 I HN 0.417 nan 8.210 nan 0.000 0.513 215 S N 2.614 118.441 115.700 0.211 0.000 2.787 215 S HA 0.198 4.667 4.470 -0.001 0.000 0.255 215 S C 0.332 175.119 174.600 0.312 0.000 1.051 215 S CA -0.355 58.024 58.200 0.299 0.000 1.124 215 S CB 0.272 63.575 63.200 0.172 0.000 1.104 215 S HN 0.579 nan 8.310 nan 0.000 0.623 216 S N 0.316 116.120 115.700 0.173 0.000 2.569 216 S HA 0.694 5.163 4.470 -0.001 0.000 0.280 216 S C -2.761 171.838 174.600 -0.003 0.000 1.111 216 S CA -1.293 56.967 58.200 0.100 0.000 0.887 216 S CB 1.688 64.935 63.200 0.077 0.000 1.095 216 S HN -0.120 nan 8.310 nan 0.000 0.476 217 P HA -0.183 nan 4.420 nan 0.000 0.216 217 P C 1.432 178.694 177.300 -0.063 0.000 1.150 217 P CA 1.699 64.726 63.100 -0.122 0.000 0.843 217 P CB -0.039 31.587 31.700 -0.123 0.000 0.787 218 E N 0.037 120.222 120.200 -0.025 0.000 2.204 218 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 218 E C 1.822 178.425 176.600 0.004 0.000 0.990 218 E CA 0.991 57.385 56.400 -0.009 0.000 0.821 218 E CB -0.843 28.859 29.700 0.003 0.000 0.750 218 E HN 0.339 nan 8.360 nan 0.000 0.477 219 Q N 0.627 120.437 119.800 0.016 0.000 2.172 219 Q HA -0.062 4.278 4.340 -0.001 0.000 0.200 219 Q C 2.358 178.377 176.000 0.032 0.000 0.964 219 Q CA 1.325 57.148 55.803 0.035 0.000 0.855 219 Q CB 0.217 28.991 28.738 0.061 0.000 0.918 219 Q HN 0.215 nan 8.270 nan 0.000 0.444 220 V N 0.861 120.782 119.914 0.012 0.000 2.323 220 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 220 V C 2.419 178.517 176.094 0.007 0.000 1.041 220 V CA 1.984 64.294 62.300 0.016 0.000 1.025 220 V CB -0.698 31.103 31.823 -0.036 0.000 0.656 220 V HN 0.456 nan 8.190 nan 0.000 0.451 221 S N 1.310 117.003 115.700 -0.011 0.000 2.382 221 S HA -0.145 4.324 4.470 -0.001 0.000 0.228 221 S C 2.111 176.714 174.600 0.006 0.000 1.027 221 S CA 1.329 59.525 58.200 -0.007 0.000 0.991 221 S CB -0.593 62.598 63.200 -0.015 0.000 0.823 221 S HN 0.559 nan 8.310 nan 0.000 0.469 222 A N 2.218 125.045 122.820 0.011 0.000 1.902 222 A HA 0.292 4.611 4.320 -0.001 0.000 0.217 222 A C 2.550 180.148 177.584 0.022 0.000 1.181 222 A CA 1.762 53.810 52.037 0.018 0.000 0.623 222 A CB -1.484 17.530 19.000 0.024 0.000 0.818 222 A HN 0.859 nan 8.150 nan 0.000 0.443 223 A N -0.528 122.307 122.820 0.024 0.000 1.902 223 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 223 A C 2.221 179.814 177.584 0.015 0.000 1.181 223 A CA 1.840 53.890 52.037 0.021 0.000 0.623 223 A CB -0.943 18.071 19.000 0.024 0.000 0.818 223 A HN 0.408 nan 8.150 nan 0.000 0.443 224 V N -0.048 119.875 119.914 0.016 0.000 2.358 224 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 224 V C 2.610 178.710 176.094 0.009 0.000 1.047 224 V CA 2.084 64.391 62.300 0.013 0.000 1.035 224 V CB -0.815 31.017 31.823 0.016 0.000 0.658 224 V HN 0.493 nan 8.190 nan 0.000 0.452 225 R N 0.055 120.562 120.500 0.011 0.000 2.120 225 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 225 R C 2.310 178.618 176.300 0.014 0.000 1.123 225 R CA 1.359 57.465 56.100 0.010 0.000 0.975 225 R CB -0.484 29.823 30.300 0.011 0.000 0.866 225 R HN 0.531 nan 8.270 nan 0.000 0.446 226 A N -0.281 122.552 122.820 0.022 0.000 2.121 226 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 226 A C 1.493 179.090 177.584 0.023 0.000 1.154 226 A CA 1.429 53.487 52.037 0.035 0.000 0.679 226 A CB -0.087 18.945 19.000 0.053 0.000 0.795 226 A HN 0.506 nan 8.150 nan 0.000 0.458 227 G N -2.864 105.940 108.800 0.006 0.000 2.192 227 G HA2 0.201 4.160 3.960 -0.001 0.000 0.193 227 G HA3 0.201 4.160 3.960 -0.001 0.000 0.193 227 G C 0.399 175.283 174.900 -0.026 0.000 0.999 227 G CA 0.137 45.230 45.100 -0.012 0.000 0.659 227 G HN 1.450 nan 8.290 nan 0.000 0.503 228 A N 0.368 123.176 122.820 -0.019 0.000 2.366 228 A HA 0.802 5.122 4.320 -0.001 0.000 0.249 228 A C 1.625 179.184 177.584 -0.041 0.000 1.084 228 A CA 1.027 53.040 52.037 -0.039 0.000 0.794 228 A CB 0.719 19.701 19.000 -0.029 0.000 1.034 228 A HN 1.673 nan 8.150 nan 0.000 0.491 229 A N 0.647 123.421 122.820 -0.078 0.000 2.208 229 A HA 0.506 4.826 4.320 -0.001 0.000 0.209 229 A C 1.115 178.745 177.584 0.077 0.000 1.161 229 A CA 1.400 53.411 52.037 -0.043 0.000 0.782 229 A CB -0.584 18.252 19.000 -0.273 0.000 0.816 229 A HN 2.292 nan 8.150 nan 0.000 0.477 230 G N -2.786 106.032 108.800 0.029 0.000 2.325 230 G HA2 0.615 4.575 3.960 -0.001 0.000 0.295 230 G HA3 0.615 4.575 3.960 -0.001 0.000 0.295 230 G C -1.333 173.563 174.900 -0.007 0.000 1.274 230 G CA 0.059 45.187 45.100 0.047 0.000 0.857 230 G HN 1.234 nan 8.290 nan 0.000 0.499 231 A N -0.864 121.962 122.820 0.010 0.000 2.515 231 A HA 0.839 5.159 4.320 -0.001 0.000 0.298 231 A C -1.143 176.403 177.584 -0.063 0.000 1.059 231 A CA -0.555 51.481 52.037 -0.002 0.000 0.698 231 A CB 1.319 20.379 19.000 0.100 0.000 1.289 231 A HN 0.941 nan 8.150 nan 0.000 0.404 232 I N 1.158 121.667 120.570 -0.101 0.000 2.404 232 I HA 0.549 4.718 4.170 -0.001 0.000 0.293 232 I C 0.211 176.355 176.117 0.045 0.000 0.992 232 I CA -0.412 60.816 61.300 -0.121 0.000 1.149 232 I CB 2.109 40.009 38.000 -0.167 0.000 1.315 232 I HN 0.523 nan 8.210 nan 0.000 0.446 233 S N 3.395 119.124 115.700 0.049 0.000 2.647 233 S HA 0.717 5.186 4.470 -0.001 0.000 0.300 233 S C 0.166 174.906 174.600 0.233 0.000 1.129 233 S CA -0.266 58.069 58.200 0.224 0.000 1.029 233 S CB 1.436 64.921 63.200 0.475 0.000 1.007 233 S HN 0.851 nan 8.310 nan 0.000 0.484 234 G N 2.226 111.154 108.800 0.214 0.000 2.639 234 G HA2 0.100 4.059 3.960 -0.001 0.000 0.201 234 G HA3 0.100 4.059 3.960 -0.001 0.000 0.201 234 G C 1.287 176.309 174.900 0.203 0.000 1.260 234 G CA 0.444 45.716 45.100 0.286 0.000 0.749 234 G HN 0.642 nan 8.290 nan 0.000 0.611 235 S N 1.545 117.296 115.700 0.084 0.000 2.380 235 S HA -0.183 4.286 4.470 -0.001 0.000 0.229 235 S C 2.696 177.306 174.600 0.016 0.000 1.043 235 S CA 1.769 59.991 58.200 0.036 0.000 1.038 235 S CB -0.458 62.730 63.200 -0.019 0.000 0.872 235 S HN 0.631 nan 8.310 nan 0.000 0.456 236 A N 1.446 124.279 122.820 0.021 0.000 1.940 236 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 236 A C 2.016 179.455 177.584 -0.241 0.000 1.176 236 A CA 1.226 53.187 52.037 -0.127 0.000 0.631 236 A CB -0.547 18.423 19.000 -0.051 0.000 0.814 236 A HN 0.434 nan 8.150 nan 0.000 0.446 237 I N -0.223 120.341 120.570 -0.010 0.000 2.193 237 I HA -0.148 4.021 4.170 -0.001 0.000 0.240 237 I C 2.485 178.601 176.117 -0.001 0.000 1.084 237 I CA 1.168 62.490 61.300 0.037 0.000 1.365 237 I CB -1.394 36.719 38.000 0.188 0.000 1.064 237 I HN 0.141 nan 8.210 nan 0.000 0.410 238 V N 1.260 121.200 119.914 0.042 0.000 2.490 238 V HA -0.268 3.851 4.120 -0.001 0.000 0.250 238 V C 2.584 178.673 176.094 -0.008 0.000 1.061 238 V CA 1.712 64.031 62.300 0.032 0.000 1.064 238 V CB -0.868 31.005 31.823 0.084 0.000 0.670 238 V HN 0.427 nan 8.190 nan 0.000 0.461 239 K N 0.121 120.499 120.400 -0.037 0.000 2.097 239 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 239 K C 2.036 178.595 176.600 -0.068 0.000 1.049 239 K CA 1.500 57.755 56.287 -0.055 0.000 0.933 239 K CB -0.193 32.260 32.500 -0.079 0.000 0.717 239 K HN 0.445 nan 8.250 nan 0.000 0.442 240 I N 0.803 121.315 120.570 -0.097 0.000 2.394 240 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 240 I C 2.075 178.167 176.117 -0.041 0.000 1.136 240 I CA 0.957 62.206 61.300 -0.085 0.000 1.425 240 I CB -0.139 37.796 38.000 -0.108 0.000 1.079 240 I HN 0.186 nan 8.210 nan 0.000 0.425 241 I N 0.980 121.533 120.570 -0.029 0.000 2.202 241 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 241 I C 2.648 178.756 176.117 -0.014 0.000 1.091 241 I CA 1.581 62.871 61.300 -0.016 0.000 1.368 241 I CB -0.414 37.579 38.000 -0.013 0.000 1.058 241 I HN 0.329 nan 8.210 nan 0.000 0.410 242 E N 2.631 122.822 120.200 -0.015 0.000 2.347 242 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 242 E C 1.876 178.468 176.600 -0.013 0.000 1.008 242 E CA 0.937 57.330 56.400 -0.010 0.000 0.852 242 E CB -0.152 29.544 29.700 -0.007 0.000 0.783 242 E HN 0.601 nan 8.360 nan 0.000 0.505 243 K N -0.206 120.182 120.400 -0.019 0.000 2.400 243 K HA 0.097 4.417 4.320 -0.001 0.000 0.194 243 K C 0.826 177.417 176.600 -0.014 0.000 1.033 243 K CA 0.338 56.614 56.287 -0.019 0.000 1.021 243 K CB 0.220 32.703 32.500 -0.027 0.000 0.808 243 K HN -0.046 nan 8.250 nan 0.000 0.505 244 N N 0.930 119.623 118.700 -0.013 0.000 2.351 244 N HA 0.071 4.811 4.740 -0.001 0.000 0.254 244 N C 0.504 176.010 175.510 -0.005 0.000 1.241 244 N CA -0.062 52.983 53.050 -0.008 0.000 0.883 244 N CB 0.765 39.247 38.487 -0.007 0.000 1.202 244 N HN 0.039 nan 8.380 nan 0.000 0.512 245 L N 1.459 122.679 121.223 -0.005 0.000 2.043 245 L HA -0.101 4.239 4.340 -0.001 0.000 0.212 245 L C 2.165 179.034 176.870 -0.002 0.000 1.075 245 L CA 1.620 56.458 54.840 -0.004 0.000 0.752 245 L CB -0.534 41.523 42.059 -0.003 0.000 0.891 245 L HN 0.202 nan 8.230 nan 0.000 0.432 246 A N -2.033 120.786 122.820 -0.002 0.000 2.238 246 A HA 0.118 4.438 4.320 -0.001 0.000 0.208 246 A C 1.024 178.608 177.584 -0.000 0.000 1.177 246 A CA 0.748 52.785 52.037 -0.000 0.000 0.804 246 A CB -0.467 18.533 19.000 -0.000 0.000 0.823 246 A HN 0.426 nan 8.150 nan 0.000 0.482 247 S N -1.496 114.204 115.700 -0.000 0.000 2.279 247 S HA 0.463 4.932 4.470 -0.001 0.000 0.176 247 S C -2.293 172.308 174.600 0.001 0.000 1.554 247 S CA -1.067 57.133 58.200 0.001 0.000 1.242 247 S CB 1.302 64.503 63.200 0.001 0.000 1.163 247 S HN -0.000 nan 8.310 nan 0.000 0.449 248 P HA -0.149 nan 4.420 nan 0.000 0.216 248 P C 1.356 178.658 177.300 0.004 0.000 1.157 248 P CA 1.321 64.422 63.100 0.002 0.000 0.880 248 P CB 0.161 31.862 31.700 0.002 0.000 0.791 249 K N -0.634 119.769 120.400 0.005 0.000 2.026 249 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 249 K C 2.372 178.977 176.600 0.008 0.000 1.048 249 K CA 1.462 57.753 56.287 0.007 0.000 0.929 249 K CB -0.393 32.111 32.500 0.006 0.000 0.713 249 K HN 0.074 nan 8.250 nan 0.000 0.439 250 Q N 0.438 120.242 119.800 0.007 0.000 2.226 250 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 250 Q C 2.033 178.039 176.000 0.009 0.000 0.975 250 Q CA 1.319 57.127 55.803 0.008 0.000 0.866 250 Q CB 0.017 28.758 28.738 0.005 0.000 0.915 250 Q HN 0.317 nan 8.270 nan 0.000 0.440 251 M N -0.178 119.426 119.600 0.007 0.000 2.086 251 M HA -0.187 4.293 4.480 -0.001 0.000 0.261 251 M C 1.685 177.994 176.300 0.016 0.000 1.067 251 M CA 1.498 56.802 55.300 0.006 0.000 1.116 251 M CB -0.014 32.587 32.600 0.002 0.000 1.348 251 M HN 0.355 nan 8.290 nan 0.000 0.407 252 L N -0.054 121.179 121.223 0.016 0.000 2.093 252 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 252 L C 2.775 179.663 176.870 0.030 0.000 1.085 252 L CA 1.024 55.878 54.840 0.023 0.000 0.755 252 L CB -1.086 40.984 42.059 0.018 0.000 0.904 252 L HN 0.395 nan 8.230 nan 0.000 0.435 253 A N -0.012 122.823 122.820 0.025 0.000 1.877 253 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 253 A C 2.220 179.827 177.584 0.039 0.000 1.186 253 A CA 1.581 53.634 52.037 0.027 0.000 0.620 253 A CB -0.418 18.594 19.000 0.020 0.000 0.822 253 A HN 0.409 nan 8.150 nan 0.000 0.443 254 E N -0.260 119.963 120.200 0.037 0.000 2.077 254 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 254 E C 2.039 178.694 176.600 0.090 0.000 0.989 254 E CA 1.139 57.568 56.400 0.049 0.000 0.800 254 E CB -0.302 29.411 29.700 0.021 0.000 0.746 254 E HN 0.642 nan 8.360 nan 0.000 0.452 255 L N 0.493 121.767 121.223 0.084 0.000 2.046 255 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 255 L C 2.816 179.776 176.870 0.151 0.000 1.077 255 L CA 1.098 56.019 54.840 0.135 0.000 0.747 255 L CB -0.405 41.710 42.059 0.093 0.000 0.896 255 L HN 0.079 nan 8.230 nan 0.000 0.432 256 R N -0.119 120.437 120.500 0.092 0.000 2.073 256 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 256 R C 2.386 178.723 176.300 0.062 0.000 1.134 256 R CA 1.903 58.043 56.100 0.067 0.000 0.952 256 R CB -0.115 30.210 30.300 0.042 0.000 0.850 256 R HN 0.209 nan 8.270 nan 0.000 0.433 257 S N 0.268 116.012 115.700 0.073 0.000 2.368 257 S HA -0.134 4.336 4.470 -0.001 0.000 0.225 257 S C 1.404 176.051 174.600 0.078 0.000 1.030 257 S CA 1.238 59.474 58.200 0.060 0.000 0.999 257 S CB -0.386 62.853 63.200 0.065 0.000 0.844 257 S HN 0.376 nan 8.310 nan 0.000 0.459 258 F N 2.497 122.438 119.950 -0.014 0.000 2.084 258 F HA -0.078 4.449 4.527 -0.001 0.000 0.296 258 F C 2.169 177.930 175.800 -0.066 0.000 1.111 258 F CA 0.953 58.938 58.000 -0.025 0.000 1.224 258 F CB -0.698 38.311 39.000 0.015 0.000 0.991 258 F HN -0.048 nan 8.300 nan 0.000 0.471 259 V N 0.514 120.394 119.914 -0.057 0.000 2.343 259 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 259 V C 2.659 178.597 176.094 -0.260 0.000 1.051 259 V CA 2.045 64.265 62.300 -0.133 0.000 1.036 259 V CB -1.256 30.658 31.823 0.152 0.000 0.654 259 V HN 0.577 nan 8.190 nan 0.000 0.451 260 S N 1.123 116.737 115.700 -0.144 0.000 2.382 260 S HA -0.156 4.314 4.470 -0.001 0.000 0.228 260 S C 2.106 176.577 174.600 -0.215 0.000 1.027 260 S CA 1.333 59.452 58.200 -0.135 0.000 0.991 260 S CB -0.576 62.584 63.200 -0.066 0.000 0.823 260 S HN 0.576 nan 8.310 nan 0.000 0.469 261 A N 2.257 124.922 122.820 -0.259 0.000 1.898 261 A HA 0.088 4.408 4.320 -0.001 0.000 0.216 261 A C 2.369 179.701 177.584 -0.419 0.000 1.181 261 A CA 1.662 53.536 52.037 -0.273 0.000 0.620 261 A CB -0.622 18.248 19.000 -0.216 0.000 0.819 261 A HN 0.483 nan 8.150 nan 0.000 0.442 262 M N -0.627 118.532 119.600 -0.734 0.000 2.132 262 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 262 M C 2.062 177.870 176.300 -0.820 0.000 1.065 262 M CA 1.822 56.516 55.300 -1.010 0.000 1.122 262 M CB -1.009 30.413 32.600 -1.964 0.000 1.365 262 M HN 0.416 nan 8.290 nan 0.000 0.411 263 K N 1.085 121.087 120.400 -0.664 0.000 2.097 263 K HA 0.035 4.354 4.320 -0.001 0.000 0.205 263 K C 1.881 178.377 176.600 -0.173 0.000 1.050 263 K CA 1.691 57.814 56.287 -0.274 0.000 0.938 263 K CB -0.589 31.847 32.500 -0.106 0.000 0.718 263 K HN 0.184 nan 8.250 nan 0.000 0.442 264 A N 0.680 123.389 122.820 -0.185 0.000 1.940 264 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 264 A C 2.340 179.859 177.584 -0.108 0.000 1.176 264 A CA 2.050 54.015 52.037 -0.120 0.000 0.631 264 A CB -1.054 17.878 19.000 -0.114 0.000 0.814 264 A HN 0.428 nan 8.150 nan 0.000 0.446 265 A N 0.084 122.816 122.820 -0.148 0.000 2.125 265 A HA -0.003 4.316 4.320 -0.001 0.000 0.219 265 A C 2.302 179.844 177.584 -0.071 0.000 1.156 265 A CA 1.947 53.917 52.037 -0.110 0.000 0.671 265 A CB -0.685 18.231 19.000 -0.140 0.000 0.794 265 A HN 1.003 nan 8.150 nan 0.000 0.459 266 S N -1.020 114.641 115.700 -0.065 0.000 2.528 266 S HA 0.055 4.524 4.470 -0.001 0.000 0.219 266 S C 1.789 176.385 174.600 -0.006 0.000 0.985 266 S CA 0.294 58.485 58.200 -0.015 0.000 0.914 266 S CB -0.170 63.043 63.200 0.021 0.000 0.776 266 S HN 0.624 nan 8.310 nan 0.000 0.526 267 R N 1.386 121.874 120.500 -0.020 0.000 2.066 267 R HA 0.512 4.851 4.340 -0.001 0.000 0.224 267 R C 0.891 177.185 176.300 -0.010 0.000 1.122 267 R CA 1.034 57.127 56.100 -0.012 0.000 0.974 267 R CB -0.121 30.168 30.300 -0.018 0.000 0.871 267 R HN 0.518 nan 8.270 nan 0.000 0.435 268 A N 0.000 122.810 122.820 -0.016 0.000 2.254 268 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 268 A CA 0.000 nan 52.037 nan 0.000 0.836 268 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486