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 2ws3_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 R N 1.712 122.201 120.500 -0.018 0.000 2.346 2 R HA 0.858 5.198 4.340 -0.000 0.000 0.311 2 R C -1.756 174.505 176.300 -0.066 0.000 0.983 2 R CA -0.518 55.568 56.100 -0.024 0.000 0.880 2 R CB 1.276 31.565 30.300 -0.019 0.000 1.100 2 R HN 0.810 nan 8.270 nan 0.000 0.453 3 L N 3.264 124.432 121.223 -0.092 0.000 2.346 3 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 3 L C -0.437 176.228 176.870 -0.340 0.000 1.006 3 L CA -0.669 54.015 54.840 -0.259 0.000 0.817 3 L CB 2.109 43.984 42.059 -0.308 0.000 1.272 3 L HN 0.573 nan 8.230 nan 0.000 0.421 4 E N 2.488 122.430 120.200 -0.430 0.000 2.183 4 E HA 0.597 4.947 4.350 -0.000 0.000 0.271 4 E C -1.549 174.747 176.600 -0.508 0.000 0.919 4 E CA -0.510 55.701 56.400 -0.315 0.000 0.781 4 E CB 2.109 31.732 29.700 -0.128 0.000 1.140 4 E HN 0.223 nan 8.360 nan 0.000 0.402 5 F N 0.664 120.662 119.950 0.079 0.000 2.520 5 F HA 0.344 4.871 4.527 -0.000 0.000 0.322 5 F C 0.289 176.161 175.800 0.121 0.000 1.103 5 F CA -0.909 57.137 58.000 0.077 0.000 0.926 5 F CB 2.195 41.224 39.000 0.047 0.000 1.154 5 F HN 0.224 nan 8.300 nan 0.000 0.453 6 S N 4.049 119.907 115.700 0.264 0.000 2.461 6 S HA 0.707 5.177 4.470 -0.000 0.000 0.322 6 S C -0.806 173.921 174.600 0.212 0.000 1.063 6 S CA -0.356 57.968 58.200 0.206 0.000 1.120 6 S CB -0.225 63.048 63.200 0.122 0.000 0.968 6 S HN 0.501 nan 8.310 nan 0.000 0.467 7 I N 4.875 125.593 120.570 0.246 0.000 2.406 7 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 7 I C -0.493 175.751 176.117 0.212 0.000 0.999 7 I CA -1.017 60.398 61.300 0.191 0.000 1.124 7 I CB 1.381 39.425 38.000 0.072 0.000 1.289 7 I HN 0.617 nan 8.210 nan 0.000 0.441 8 Y N 7.057 127.398 120.300 0.068 0.000 2.729 8 Y HA 0.060 4.611 4.550 0.000 0.000 0.331 8 Y C 0.079 176.037 175.900 0.097 0.000 1.208 8 Y CA 0.394 58.536 58.100 0.069 0.000 1.521 8 Y CB 0.148 38.630 38.460 0.038 0.000 1.233 8 Y HN 0.435 nan 8.280 nan 0.000 0.539 9 R N 5.474 125.980 120.500 0.010 0.000 2.740 9 R HA 0.450 4.790 4.340 -0.000 0.000 0.282 9 R C -2.015 174.350 176.300 0.107 0.000 0.969 9 R CA -1.268 54.899 56.100 0.111 0.000 0.918 9 R CB 1.846 32.197 30.300 0.085 0.000 1.175 9 R HN 0.794 nan 8.270 nan 0.000 0.464 10 Y N 1.113 121.447 120.300 0.056 0.000 2.337 10 Y HA 0.256 4.806 4.550 -0.000 0.000 0.318 10 Y C -1.822 174.117 175.900 0.065 0.000 1.258 10 Y CA -0.778 57.350 58.100 0.046 0.000 1.132 10 Y CB 1.516 40.038 38.460 0.104 0.000 1.307 10 Y HN 0.635 nan 8.280 nan 0.000 0.428 11 N N 7.951 126.262 118.700 -0.649 0.000 2.410 11 N HA 0.486 5.226 4.740 -0.000 0.000 0.287 11 N C -2.551 172.483 175.510 -0.794 0.000 1.044 11 N CA -2.552 50.172 53.050 -0.544 0.000 0.881 11 N CB 2.864 41.217 38.487 -0.224 0.000 1.405 11 N HN 0.354 nan 8.380 nan 0.000 0.490 12 P HA 0.010 nan 4.420 nan 0.000 0.223 12 P C 0.049 177.248 177.300 -0.168 0.000 1.151 12 P CA 0.851 63.738 63.100 -0.355 0.000 0.787 12 P CB 0.560 32.243 31.700 -0.028 0.000 0.788 13 D N -0.996 119.318 120.400 -0.143 0.000 2.347 13 D HA -0.014 4.626 4.640 -0.000 0.000 0.215 13 D C 1.686 177.934 176.300 -0.087 0.000 0.976 13 D CA 0.612 54.561 54.000 -0.084 0.000 0.884 13 D CB 0.331 41.096 40.800 -0.058 0.000 0.915 13 D HN 0.100 nan 8.370 nan 0.000 0.526 14 V N -0.274 119.560 119.914 -0.132 0.000 3.161 14 V HA 0.031 4.150 4.120 -0.000 0.000 0.221 14 V C 0.313 176.343 176.094 -0.106 0.000 1.296 14 V CA -0.013 62.226 62.300 -0.102 0.000 1.306 14 V CB 0.513 32.281 31.823 -0.091 0.000 1.171 14 V HN -0.058 nan 8.190 nan 0.000 0.513 15 D N 1.583 121.878 120.400 -0.175 0.000 2.389 15 D HA 0.071 4.711 4.640 -0.000 0.000 0.247 15 D C 0.450 176.729 176.300 -0.035 0.000 1.128 15 D CA 0.186 54.116 54.000 -0.116 0.000 0.884 15 D CB 1.767 42.479 40.800 -0.147 0.000 1.194 15 D HN 0.179 nan 8.370 nan 0.000 0.441 16 D N 1.031 121.448 120.400 0.029 0.000 2.120 16 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 16 D C 0.169 176.553 176.300 0.140 0.000 0.972 16 D CA 0.739 54.778 54.000 0.065 0.000 0.837 16 D CB 0.591 41.413 40.800 0.036 0.000 0.989 16 D HN 0.467 nan 8.370 nan 0.000 0.469 17 A N -0.454 122.453 122.820 0.144 0.000 2.524 17 A HA 0.671 4.991 4.320 -0.000 0.000 0.286 17 A C -2.649 175.055 177.584 0.199 0.000 1.203 17 A CA -1.060 51.075 52.037 0.163 0.000 0.736 17 A CB 1.007 20.040 19.000 0.055 0.000 1.322 17 A HN -0.100 nan 8.150 nan 0.000 0.424 18 P HA 0.535 nan 4.420 nan 0.000 0.274 18 P C -0.997 176.193 177.300 -0.184 0.000 1.237 18 P CA -0.157 62.890 63.100 -0.088 0.000 0.793 18 P CB 0.514 31.989 31.700 -0.375 0.000 0.977 19 R N 0.462 120.804 120.500 -0.263 0.000 2.707 19 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 19 R C -1.014 175.178 176.300 -0.180 0.000 1.011 19 R CA -0.978 55.020 56.100 -0.170 0.000 0.893 19 R CB 0.871 31.126 30.300 -0.076 0.000 1.233 19 R HN 0.138 nan 8.270 nan 0.000 0.464 20 M N 2.143 121.688 119.600 -0.092 0.000 2.144 20 M HA 0.291 4.771 4.480 -0.000 0.000 0.356 20 M C -0.354 175.953 176.300 0.012 0.000 1.217 20 M CA -0.077 55.212 55.300 -0.018 0.000 1.087 20 M CB 1.176 33.785 32.600 0.014 0.000 1.609 20 M HN 0.703 nan 8.290 nan 0.000 0.467 21 Q N 1.500 121.339 119.800 0.065 0.000 2.306 21 Q HA 0.352 4.692 4.340 -0.000 0.000 0.265 21 Q C -1.300 174.736 176.000 0.061 0.000 1.022 21 Q CA -0.714 55.104 55.803 0.025 0.000 0.853 21 Q CB 1.854 30.605 28.738 0.022 0.000 1.327 21 Q HN 0.523 nan 8.270 nan 0.000 0.449 22 D N 1.655 122.011 120.400 -0.073 0.000 2.193 22 D HA 0.371 5.011 4.640 -0.000 0.000 0.249 22 D C -1.273 174.923 176.300 -0.173 0.000 1.034 22 D CA 0.226 54.218 54.000 -0.013 0.000 0.902 22 D CB 0.856 41.644 40.800 -0.019 0.000 1.182 22 D HN 0.373 nan 8.370 nan 0.000 0.436 23 Y N -0.433 119.938 120.300 0.118 0.000 2.504 23 Y HA 0.353 4.903 4.550 -0.000 0.000 0.344 23 Y C 0.137 176.145 175.900 0.180 0.000 1.023 23 Y CA -0.660 57.532 58.100 0.154 0.000 1.020 23 Y CB 2.548 41.126 38.460 0.196 0.000 1.282 23 Y HN 0.084 nan 8.280 nan 0.000 0.454 24 T N 3.676 118.405 114.554 0.292 0.000 2.887 24 T HA 0.678 5.028 4.350 -0.000 0.000 0.288 24 T C -1.907 172.933 174.700 0.233 0.000 1.021 24 T CA -0.538 61.680 62.100 0.197 0.000 1.000 24 T CB 1.223 70.144 68.868 0.088 0.000 1.034 24 T HN 0.406 nan 8.240 nan 0.000 0.467 25 L N 2.973 124.318 121.223 0.204 0.000 2.470 25 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 25 L C -0.858 176.077 176.870 0.108 0.000 0.964 25 L CA -0.505 54.448 54.840 0.188 0.000 0.839 25 L CB 1.920 44.158 42.059 0.298 0.000 1.276 25 L HN 0.433 nan 8.230 nan 0.000 0.403 26 E N 3.969 124.216 120.200 0.078 0.000 2.217 26 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 26 E C -0.512 176.119 176.600 0.051 0.000 1.068 26 E CA -0.002 56.428 56.400 0.050 0.000 0.882 26 E CB 1.333 31.057 29.700 0.039 0.000 1.039 26 E HN 0.658 nan 8.360 nan 0.000 0.418 27 A N 3.158 126.004 122.820 0.042 0.000 2.354 27 A HA 0.319 4.639 4.320 -0.000 0.000 0.321 27 A C -0.329 177.270 177.584 0.025 0.000 1.125 27 A CA -0.844 51.217 52.037 0.040 0.000 0.799 27 A CB 1.060 20.089 19.000 0.048 0.000 1.293 27 A HN 0.472 nan 8.150 nan 0.000 0.452 28 D N 0.477 120.891 120.400 0.023 0.000 2.417 28 D HA 0.058 4.698 4.640 -0.000 0.000 0.250 28 D C 1.032 177.340 176.300 0.013 0.000 1.166 28 D CA 0.429 54.439 54.000 0.017 0.000 0.881 28 D CB 0.754 41.564 40.800 0.016 0.000 1.164 28 D HN 0.599 nan 8.370 nan 0.000 0.467 29 E N 2.420 122.625 120.200 0.009 0.000 2.031 29 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 29 E C 1.761 178.364 176.600 0.005 0.000 0.994 29 E CA 1.120 57.523 56.400 0.005 0.000 0.800 29 E CB -0.180 29.521 29.700 0.003 0.000 0.752 29 E HN 0.696 nan 8.360 nan 0.000 0.447 30 G N 0.829 109.632 108.800 0.006 0.000 2.679 30 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.212 30 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.212 30 G C 0.839 175.743 174.900 0.007 0.000 1.137 30 G CA -0.145 44.958 45.100 0.005 0.000 0.787 30 G HN 0.069 nan 8.290 nan 0.000 0.534 31 R N 0.416 120.921 120.500 0.009 0.000 2.460 31 R HA 0.375 4.715 4.340 -0.000 0.000 0.303 31 R C -1.741 174.566 176.300 0.012 0.000 0.968 31 R CA -0.680 55.426 56.100 0.010 0.000 0.889 31 R CB 1.027 31.334 30.300 0.012 0.000 1.123 31 R HN -0.028 nan 8.270 nan 0.000 0.455 32 D N 4.447 124.854 120.400 0.011 0.000 2.233 32 D HA 0.247 4.887 4.640 -0.000 0.000 0.240 32 D C -0.129 176.181 176.300 0.016 0.000 1.074 32 D CA -0.411 53.597 54.000 0.014 0.000 0.838 32 D CB 1.075 41.882 40.800 0.010 0.000 1.124 32 D HN 0.494 nan 8.370 nan 0.000 0.475 33 M N 0.933 120.546 119.600 0.022 0.000 2.811 33 M HA 0.564 5.044 4.480 -0.000 0.000 0.303 33 M C -0.531 175.782 176.300 0.021 0.000 1.227 33 M CA -0.999 54.313 55.300 0.021 0.000 0.874 33 M CB 1.625 34.240 32.600 0.026 0.000 1.681 33 M HN -0.002 nan 8.290 nan 0.000 0.500 34 M N 1.442 121.049 119.600 0.012 0.000 2.291 34 M HA 0.231 4.711 4.480 -0.000 0.000 0.324 34 M C 0.836 177.134 176.300 -0.003 0.000 1.148 34 M CA -0.517 54.785 55.300 0.005 0.000 1.104 34 M CB 0.926 33.525 32.600 -0.003 0.000 1.483 34 M HN 0.981 nan 8.290 nan 0.000 0.467 35 L N 2.213 123.429 121.223 -0.012 0.000 2.043 35 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 35 L C 1.929 178.723 176.870 -0.127 0.000 1.075 35 L CA 1.749 56.560 54.840 -0.049 0.000 0.752 35 L CB -0.695 41.334 42.059 -0.050 0.000 0.891 35 L HN 0.716 nan 8.230 nan 0.000 0.432 36 L N -0.535 120.634 121.223 -0.091 0.000 2.127 36 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 36 L C 2.081 178.912 176.870 -0.066 0.000 1.089 36 L CA 1.842 56.631 54.840 -0.085 0.000 0.757 36 L CB -0.940 41.112 42.059 -0.011 0.000 0.899 36 L HN 0.376 nan 8.230 nan 0.000 0.434 37 D N -0.303 120.072 120.400 -0.042 0.000 2.117 37 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 37 D C 2.100 178.366 176.300 -0.057 0.000 0.987 37 D CA 1.518 55.504 54.000 -0.024 0.000 0.829 37 D CB 0.025 40.823 40.800 -0.003 0.000 0.961 37 D HN 0.527 nan 8.370 nan 0.000 0.460 38 A N 0.845 123.604 122.820 -0.103 0.000 1.897 38 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 38 A C 2.430 179.801 177.584 -0.354 0.000 1.181 38 A CA 0.668 52.599 52.037 -0.176 0.000 0.620 38 A CB -0.681 18.224 19.000 -0.158 0.000 0.821 38 A HN 0.151 nan 8.150 nan 0.000 0.443 39 L N -0.600 120.355 121.223 -0.448 0.000 2.046 39 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 39 L C 2.470 179.144 176.870 -0.326 0.000 1.077 39 L CA 1.115 55.563 54.840 -0.652 0.000 0.747 39 L CB -0.522 40.910 42.059 -1.045 0.000 0.896 39 L HN 0.353 nan 8.230 nan 0.000 0.432 40 I N -0.466 120.069 120.570 -0.060 0.000 2.208 40 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 40 I C 2.652 178.805 176.117 0.060 0.000 1.097 40 I CA 1.460 62.846 61.300 0.144 0.000 1.363 40 I CB -0.158 37.908 38.000 0.110 0.000 1.051 40 I HN 0.363 nan 8.210 nan 0.000 0.413 41 Q N 0.182 119.975 119.800 -0.011 0.000 2.119 41 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 41 Q C 2.335 178.329 176.000 -0.010 0.000 0.972 41 Q CA 1.185 56.986 55.803 -0.002 0.000 0.847 41 Q CB -0.042 28.695 28.738 -0.002 0.000 0.903 41 Q HN 0.510 nan 8.270 nan 0.000 0.433 42 L N 0.645 121.814 121.223 -0.089 0.000 2.191 42 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 42 L C 2.357 179.217 176.870 -0.017 0.000 1.103 42 L CA 1.024 55.800 54.840 -0.108 0.000 0.769 42 L CB -0.231 41.593 42.059 -0.391 0.000 0.908 42 L HN 0.124 nan 8.230 nan 0.000 0.438 43 K N 0.156 120.577 120.400 0.036 0.000 2.366 43 K HA -0.105 4.215 4.320 -0.000 0.000 0.198 43 K C 1.698 178.343 176.600 0.075 0.000 1.044 43 K CA 0.599 56.950 56.287 0.106 0.000 0.973 43 K CB 0.246 32.872 32.500 0.210 0.000 0.767 43 K HN 0.379 nan 8.250 nan 0.000 0.475 44 E N 0.411 120.646 120.200 0.059 0.000 2.072 44 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 44 E C 1.852 178.485 176.600 0.055 0.000 0.982 44 E CA 1.042 57.471 56.400 0.048 0.000 0.803 44 E CB 0.115 29.839 29.700 0.040 0.000 0.755 44 E HN 0.194 nan 8.360 nan 0.000 0.453 45 K N 1.008 121.450 120.400 0.070 0.000 2.031 45 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 45 K C 0.346 177.008 176.600 0.103 0.000 1.049 45 K CA 1.444 57.784 56.287 0.087 0.000 0.939 45 K CB 0.306 32.874 32.500 0.114 0.000 0.717 45 K HN -0.104 nan 8.250 nan 0.000 0.438 46 D N -0.002 120.479 120.400 0.136 0.000 2.446 46 D HA 0.231 4.871 4.640 -0.000 0.000 0.251 46 D C -2.232 174.137 176.300 0.115 0.000 1.137 46 D CA -2.682 51.407 54.000 0.149 0.000 0.890 46 D CB 1.745 42.711 40.800 0.276 0.000 1.071 46 D HN -0.045 nan 8.370 nan 0.000 0.528 47 P HA -0.092 nan 4.420 nan 0.000 0.225 47 P C 1.199 178.534 177.300 0.058 0.000 1.148 47 P CA 0.704 63.839 63.100 0.058 0.000 0.779 47 P CB 0.188 31.910 31.700 0.037 0.000 0.780 48 S N -1.301 114.442 115.700 0.071 0.000 2.522 48 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 48 S C 0.799 175.453 174.600 0.090 0.000 0.986 48 S CA -0.169 58.070 58.200 0.064 0.000 0.929 48 S CB -1.147 62.087 63.200 0.056 0.000 0.769 48 S HN 0.000 nan 8.310 nan 0.000 0.529 49 L N 3.110 124.410 121.223 0.128 0.000 2.477 49 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 49 L C -0.498 176.502 176.870 0.217 0.000 1.157 49 L CA 0.411 55.352 54.840 0.168 0.000 0.889 49 L CB 0.555 42.691 42.059 0.128 0.000 1.158 49 L HN 0.120 nan 8.230 nan 0.000 0.473 50 S N 5.925 121.749 115.700 0.205 0.000 2.454 50 S HA 0.841 5.311 4.470 -0.000 0.000 0.306 50 S C -0.940 173.807 174.600 0.245 0.000 1.100 50 S CA -0.353 57.917 58.200 0.116 0.000 1.087 50 S CB 0.864 64.093 63.200 0.049 0.000 1.019 50 S HN 0.505 nan 8.310 nan 0.000 0.480 51 F N -0.262 119.676 119.950 -0.020 0.000 2.703 51 F HA 0.602 5.129 4.527 -0.000 0.000 0.308 51 F C -0.867 174.916 175.800 -0.028 0.000 1.126 51 F CA -1.396 56.586 58.000 -0.031 0.000 0.959 51 F CB 1.034 40.000 39.000 -0.056 0.000 1.297 51 F HN 0.248 nan 8.300 nan 0.000 0.441 52 R N 2.433 122.987 120.500 0.090 0.000 2.404 52 R HA 0.726 5.066 4.340 -0.000 0.000 0.291 52 R C -0.606 175.734 176.300 0.067 0.000 1.025 52 R CA -0.938 55.168 56.100 0.011 0.000 0.991 52 R CB 1.403 31.716 30.300 0.022 0.000 1.053 52 R HN 0.864 nan 8.270 nan 0.000 0.479 53 R N 0.373 120.877 120.500 0.006 0.000 2.687 53 R HA 0.255 4.595 4.340 -0.000 0.000 0.265 53 R C -1.315 174.985 176.300 0.000 0.000 1.048 53 R CA -0.568 55.554 56.100 0.036 0.000 0.884 53 R CB 1.197 31.559 30.300 0.103 0.000 1.258 53 R HN 0.679 nan 8.270 nan 0.000 0.469 54 S N 0.251 115.956 115.700 0.009 0.000 4.948 54 S HA -0.011 4.459 4.470 -0.000 0.000 0.154 54 S C 1.549 176.152 174.600 0.004 0.000 1.026 54 S CA 0.625 58.825 58.200 -0.000 0.000 1.308 54 S CB -0.771 62.428 63.200 -0.002 0.000 1.915 54 S HN 0.902 nan 8.310 nan 0.000 0.680 55 C N 4.154 123.457 119.300 0.005 0.000 2.432 55 C HA 0.308 4.768 4.460 -0.000 0.000 0.282 55 C C 1.723 176.717 174.990 0.006 0.000 1.388 55 C CA 1.223 60.244 59.018 0.004 0.000 1.777 55 C CB -1.802 25.940 27.740 0.003 0.000 1.882 55 C HN 1.010 nan 8.230 nan 0.000 0.520 56 R N 1.942 122.448 120.500 0.010 0.000 3.913 56 R HA -0.278 4.062 4.340 -0.000 0.000 0.308 56 R C 0.274 176.577 176.300 0.006 0.000 1.225 56 R CA 2.203 58.310 56.100 0.012 0.000 0.869 56 R CB -3.303 27.006 30.300 0.016 0.000 1.266 56 R HN 0.880 nan 8.270 nan 0.000 0.534 57 E N -1.520 118.681 120.200 0.002 0.000 2.759 57 E HA 0.271 4.621 4.350 -0.000 0.000 0.220 57 E C 0.834 177.430 176.600 -0.006 0.000 0.974 57 E CA -0.369 56.031 56.400 -0.001 0.000 1.148 57 E CB 0.532 30.232 29.700 -0.000 0.000 1.059 57 E HN 0.687 nan 8.360 nan 0.000 0.493 58 G N 0.997 109.793 108.800 -0.007 0.000 2.225 58 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 58 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 58 G C 0.585 175.475 174.900 -0.017 0.000 1.060 58 G CA 0.454 45.546 45.100 -0.014 0.000 0.833 58 G HN 0.261 nan 8.290 nan 0.000 0.498 59 V N -0.899 119.007 119.914 -0.013 0.000 3.250 59 V HA -0.014 4.106 4.120 -0.000 0.000 0.240 59 V C 2.799 178.886 176.094 -0.010 0.000 1.275 59 V CA 1.604 63.895 62.300 -0.014 0.000 1.206 59 V CB 0.057 31.875 31.823 -0.009 0.000 0.976 59 V HN 1.101 nan 8.190 nan 0.000 0.467 60 C N 0.899 120.196 119.300 -0.005 0.000 2.495 60 C HA 0.479 4.939 4.460 -0.000 0.000 0.275 60 C C 2.115 177.106 174.990 0.001 0.000 1.392 60 C CA 0.366 59.384 59.018 0.001 0.000 1.766 60 C CB -0.469 27.274 27.740 0.004 0.000 1.933 60 C HN 1.024 nan 8.230 nan 0.000 0.519 61 G N 0.824 109.620 108.800 -0.007 0.000 2.143 61 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.249 61 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.249 61 G C 0.931 175.823 174.900 -0.014 0.000 0.981 61 G CA 0.743 45.834 45.100 -0.015 0.000 0.665 61 G HN 0.604 nan 8.290 nan 0.000 0.528 62 S N 0.813 116.513 115.700 -0.000 0.000 2.368 62 S HA -0.007 4.463 4.470 -0.000 0.000 0.224 62 S C 1.337 175.939 174.600 0.003 0.000 1.029 62 S CA 1.508 59.713 58.200 0.008 0.000 0.988 62 S CB -0.099 63.110 63.200 0.015 0.000 0.838 62 S HN 0.861 nan 8.310 nan 0.000 0.462 63 D N 1.173 121.576 120.400 0.004 0.000 3.133 63 D HA 0.287 4.927 4.640 -0.000 0.000 0.288 63 D C 0.162 176.448 176.300 -0.023 0.000 1.346 63 D CA -0.397 53.611 54.000 0.014 0.000 0.934 63 D CB -0.396 40.432 40.800 0.047 0.000 1.042 63 D HN 0.146 nan 8.370 nan 0.000 0.506 64 G N 0.683 109.452 108.800 -0.051 0.000 2.364 64 G HA2 0.490 4.450 3.960 -0.000 0.000 0.267 64 G HA3 0.490 4.450 3.960 -0.000 0.000 0.267 64 G C -0.358 174.496 174.900 -0.076 0.000 1.233 64 G CA -0.343 44.710 45.100 -0.077 0.000 0.885 64 G HN 0.387 nan 8.290 nan 0.000 0.490 65 L N 1.617 122.798 121.223 -0.069 0.000 2.415 65 L HA 0.393 4.733 4.340 -0.000 0.000 0.256 65 L C -0.184 176.651 176.870 -0.058 0.000 1.010 65 L CA -1.117 53.681 54.840 -0.071 0.000 0.826 65 L CB 2.544 44.560 42.059 -0.071 0.000 1.405 65 L HN 0.484 nan 8.230 nan 0.000 0.410 66 N N 2.628 121.291 118.700 -0.061 0.000 2.437 66 N HA 0.384 5.124 4.740 -0.000 0.000 0.243 66 N C -1.446 174.054 175.510 -0.017 0.000 1.041 66 N CA -0.289 52.739 53.050 -0.036 0.000 0.940 66 N CB 0.640 39.100 38.487 -0.044 0.000 1.133 66 N HN 0.511 nan 8.380 nan 0.000 0.506 67 M N 2.721 122.318 119.600 -0.005 0.000 2.167 67 M HA 0.217 4.697 4.480 -0.000 0.000 0.333 67 M C 0.131 176.444 176.300 0.022 0.000 1.030 67 M CA -0.626 54.680 55.300 0.010 0.000 0.963 67 M CB 1.065 33.668 32.600 0.004 0.000 1.589 67 M HN 0.359 nan 8.290 nan 0.000 0.431 68 N N 2.583 121.303 118.700 0.034 0.000 2.716 68 N HA -0.196 4.543 4.740 -0.000 0.000 0.250 68 N C 0.748 176.275 175.510 0.028 0.000 1.033 68 N CA 1.676 54.745 53.050 0.032 0.000 0.727 68 N CB -1.029 37.474 38.487 0.027 0.000 0.950 68 N HN 1.199 nan 8.380 nan 0.000 0.541 69 G N -1.681 107.137 108.800 0.030 0.000 2.217 69 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.246 69 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.246 69 G C 0.032 174.954 174.900 0.036 0.000 0.990 69 G CA 0.675 45.796 45.100 0.034 0.000 0.627 69 G HN 0.680 nan 8.290 nan 0.000 0.522 70 K N 0.467 120.882 120.400 0.026 0.000 2.371 70 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 70 K C -0.576 176.029 176.600 0.009 0.000 0.934 70 K CA -0.926 55.375 56.287 0.023 0.000 0.798 70 K CB 0.705 33.216 32.500 0.018 0.000 1.204 70 K HN 0.047 nan 8.250 nan 0.000 0.427 71 N N 0.790 119.494 118.700 0.006 0.000 2.492 71 N HA 0.360 5.100 4.740 -0.000 0.000 0.260 71 N C -0.184 175.311 175.510 -0.024 0.000 1.215 71 N CA 0.370 53.411 53.050 -0.015 0.000 0.923 71 N CB 1.515 39.990 38.487 -0.020 0.000 1.092 71 N HN 0.815 nan 8.380 nan 0.000 0.448 72 G N -0.189 108.590 108.800 -0.035 0.000 2.488 72 G HA2 0.442 4.402 3.960 -0.000 0.000 0.301 72 G HA3 0.442 4.402 3.960 -0.000 0.000 0.301 72 G C -1.663 173.213 174.900 -0.041 0.000 1.339 72 G CA -0.750 44.330 45.100 -0.034 0.000 0.803 72 G HN 0.368 nan 8.290 nan 0.000 0.482 73 L N 0.998 122.200 121.223 -0.035 0.000 2.295 73 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 73 L C 1.714 178.567 176.870 -0.029 0.000 1.035 73 L CA -0.497 54.323 54.840 -0.033 0.000 0.806 73 L CB 1.802 43.844 42.059 -0.029 0.000 1.214 73 L HN 0.798 nan 8.230 nan 0.000 0.426 74 A N 2.087 124.886 122.820 -0.034 0.000 1.933 74 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 74 A C 2.222 179.789 177.584 -0.029 0.000 1.175 74 A CA 1.866 53.876 52.037 -0.044 0.000 0.628 74 A CB -0.886 18.069 19.000 -0.075 0.000 0.814 74 A HN 1.019 nan 8.150 nan 0.000 0.444 75 C N -0.680 118.611 119.300 -0.015 0.000 2.419 75 C HA 0.162 4.622 4.460 -0.000 0.000 0.283 75 C C 1.995 176.981 174.990 -0.007 0.000 1.373 75 C CA 0.675 59.690 59.018 -0.006 0.000 1.781 75 C CB -1.618 26.123 27.740 0.002 0.000 1.886 75 C HN 0.717 nan 8.230 nan 0.000 0.520 76 I N -1.861 118.703 120.570 -0.011 0.000 4.240 76 I HA 0.298 4.468 4.170 -0.000 0.000 0.331 76 I C -0.168 175.945 176.117 -0.008 0.000 1.381 76 I CA -0.037 61.258 61.300 -0.009 0.000 1.136 76 I CB -0.163 37.831 38.000 -0.011 0.000 1.137 76 I HN -0.027 nan 8.210 nan 0.000 0.411 77 T N 5.127 119.676 114.554 -0.009 0.000 2.727 77 T HA 0.403 4.753 4.350 -0.000 0.000 0.298 77 T C -2.500 172.202 174.700 0.004 0.000 0.942 77 T CA -1.066 61.032 62.100 -0.004 0.000 0.997 77 T CB 0.814 69.679 68.868 -0.005 0.000 0.917 77 T HN 0.064 nan 8.240 nan 0.000 0.487 78 P HA 0.213 nan 4.420 nan 0.000 0.271 78 P C 1.105 178.418 177.300 0.023 0.000 1.218 78 P CA -0.618 62.489 63.100 0.013 0.000 0.780 78 P CB 0.549 32.254 31.700 0.009 0.000 0.901 79 I N 1.747 122.338 120.570 0.034 0.000 2.194 79 I HA -0.264 3.906 4.170 -0.000 0.000 0.246 79 I C 2.170 178.301 176.117 0.024 0.000 1.093 79 I CA 2.432 63.761 61.300 0.049 0.000 1.355 79 I CB -1.638 36.401 38.000 0.065 0.000 1.046 79 I HN 0.418 nan 8.210 nan 0.000 0.413 80 S N 1.206 116.914 115.700 0.014 0.000 2.399 80 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 80 S C 2.143 176.744 174.600 0.003 0.000 1.022 80 S CA 1.013 59.216 58.200 0.004 0.000 0.983 80 S CB -0.475 62.727 63.200 0.004 0.000 0.803 80 S HN 0.409 nan 8.310 nan 0.000 0.480 81 A N 1.045 123.869 122.820 0.007 0.000 2.066 81 A HA 0.354 4.674 4.320 -0.000 0.000 0.218 81 A C 2.164 179.752 177.584 0.007 0.000 1.157 81 A CA 0.857 52.897 52.037 0.006 0.000 0.670 81 A CB -0.462 18.541 19.000 0.006 0.000 0.804 81 A HN 0.578 nan 8.150 nan 0.000 0.453 82 L N -1.216 120.014 121.223 0.012 0.000 2.286 82 L HA 0.105 4.445 4.340 -0.000 0.000 0.203 82 L C 0.757 177.624 176.870 -0.005 0.000 1.068 82 L CA -0.130 54.718 54.840 0.013 0.000 0.811 82 L CB -0.443 41.638 42.059 0.037 0.000 0.989 82 L HN 0.241 nan 8.230 nan 0.000 0.467 83 N N 1.710 120.400 118.700 -0.017 0.000 2.440 83 N HA 0.038 4.778 4.740 -0.000 0.000 0.265 83 N C -0.794 174.695 175.510 -0.036 0.000 1.239 83 N CA 0.588 53.610 53.050 -0.046 0.000 0.909 83 N CB 0.409 38.862 38.487 -0.055 0.000 1.066 83 N HN 0.169 nan 8.380 nan 0.000 0.474 84 Q N 2.717 122.492 119.800 -0.041 0.000 2.387 84 Q HA 0.508 4.848 4.340 -0.000 0.000 0.273 84 Q C -2.274 173.705 176.000 -0.036 0.000 1.089 84 Q CA -1.921 53.864 55.803 -0.030 0.000 0.824 84 Q CB 1.749 30.474 28.738 -0.020 0.000 1.367 84 Q HN 0.521 nan 8.270 nan 0.000 0.443 85 P HA -0.039 nan 4.420 nan 0.000 0.263 85 P C 0.430 177.714 177.300 -0.027 0.000 1.195 85 P CA 0.847 63.931 63.100 -0.026 0.000 0.762 85 P CB 0.273 31.962 31.700 -0.018 0.000 0.799 86 G N 2.457 111.238 108.800 -0.031 0.000 2.212 86 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 86 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 86 G C 0.024 174.907 174.900 -0.028 0.000 1.002 86 G CA 0.485 45.568 45.100 -0.028 0.000 0.729 86 G HN 0.596 nan 8.290 nan 0.000 0.517 87 K N -0.142 120.237 120.400 -0.035 0.000 2.378 87 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 87 K C 0.324 176.894 176.600 -0.050 0.000 0.931 87 K CA -0.894 55.375 56.287 -0.031 0.000 0.794 87 K CB 1.526 34.015 32.500 -0.019 0.000 1.181 87 K HN 0.216 nan 8.250 nan 0.000 0.425 88 K N 1.676 122.052 120.400 -0.040 0.000 2.276 88 K HA 0.230 4.550 4.320 -0.000 0.000 0.259 88 K C -0.115 176.458 176.600 -0.045 0.000 1.001 88 K CA -0.097 56.156 56.287 -0.057 0.000 0.927 88 K CB 0.447 32.943 32.500 -0.007 0.000 0.969 88 K HN 0.385 nan 8.250 nan 0.000 0.490 89 I N 2.168 122.693 120.570 -0.073 0.000 2.301 89 I HA 0.063 4.232 4.170 -0.000 0.000 0.292 89 I C -0.661 175.547 176.117 0.152 0.000 1.046 89 I CA -0.758 60.563 61.300 0.034 0.000 1.282 89 I CB 1.003 39.027 38.000 0.039 0.000 1.409 89 I HN 0.194 nan 8.210 nan 0.000 0.484 90 V N 8.300 128.278 119.914 0.106 0.000 2.334 90 V HA 0.326 4.446 4.120 -0.000 0.000 0.267 90 V C 0.173 176.323 176.094 0.094 0.000 1.040 90 V CA -0.280 62.084 62.300 0.106 0.000 0.866 90 V CB 0.546 32.413 31.823 0.075 0.000 1.019 90 V HN 0.472 nan 8.190 nan 0.000 0.468 91 I N 6.272 126.903 120.570 0.102 0.000 2.330 91 I HA 0.570 4.740 4.170 -0.000 0.000 0.289 91 I C 0.340 176.493 176.117 0.060 0.000 1.001 91 I CA -0.140 61.186 61.300 0.043 0.000 1.193 91 I CB 0.981 38.965 38.000 -0.027 0.000 1.345 91 I HN 0.535 nan 8.210 nan 0.000 0.461 92 R N 5.852 126.358 120.500 0.010 0.000 2.837 92 R HA 0.570 4.910 4.340 -0.000 0.000 0.271 92 R C -2.730 173.457 176.300 -0.188 0.000 0.993 92 R CA -1.925 54.142 56.100 -0.054 0.000 0.931 92 R CB 1.547 31.839 30.300 -0.013 0.000 1.206 92 R HN 0.207 nan 8.270 nan 0.000 0.474 93 P HA 0.022 nan 4.420 nan 0.000 0.271 93 P C -0.408 176.755 177.300 -0.228 0.000 1.244 93 P CA -0.283 62.626 63.100 -0.318 0.000 0.793 93 P CB 0.457 31.871 31.700 -0.476 0.000 0.984 94 L N 2.132 123.253 121.223 -0.169 0.000 2.490 94 L HA 0.106 4.446 4.340 -0.000 0.000 0.274 94 L C -1.880 174.912 176.870 -0.129 0.000 1.201 94 L CA -1.446 53.319 54.840 -0.126 0.000 0.869 94 L CB -0.485 41.498 42.059 -0.128 0.000 1.123 94 L HN 0.239 nan 8.230 nan 0.000 0.484 95 P HA 0.094 nan 4.420 nan 0.000 0.271 95 P C 0.704 177.912 177.300 -0.153 0.000 1.216 95 P CA 0.421 63.415 63.100 -0.177 0.000 0.776 95 P CB 0.949 32.554 31.700 -0.158 0.000 0.881 96 G N 1.312 109.930 108.800 -0.304 0.000 2.205 96 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.261 96 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.261 96 G C -0.156 174.720 174.900 -0.040 0.000 0.980 96 G CA -0.251 44.723 45.100 -0.211 0.000 0.632 96 G HN 0.447 nan 8.290 nan 0.000 0.533 97 L N 1.036 122.234 121.223 -0.042 0.000 2.331 97 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 97 L C -1.946 174.889 176.870 -0.058 0.000 1.022 97 L CA -2.372 52.456 54.840 -0.020 0.000 0.812 97 L CB 1.510 43.562 42.059 -0.011 0.000 1.257 97 L HN -0.160 nan 8.230 nan 0.000 0.435 98 P HA 0.020 nan 4.420 nan 0.000 0.263 98 P C -0.687 176.587 177.300 -0.043 0.000 1.195 98 P CA -0.158 62.919 63.100 -0.039 0.000 0.762 98 P CB 0.399 32.094 31.700 -0.008 0.000 0.799 99 V N 5.695 125.568 119.914 -0.068 0.000 2.455 99 V HA 0.063 4.183 4.120 -0.000 0.000 0.273 99 V C 1.841 177.967 176.094 0.054 0.000 1.045 99 V CA 0.249 62.527 62.300 -0.038 0.000 0.976 99 V CB 0.439 32.220 31.823 -0.070 0.000 0.993 99 V HN 0.544 nan 8.190 nan 0.000 0.475 100 I N 3.281 123.904 120.570 0.090 0.000 2.277 100 I HA 0.073 4.243 4.170 -0.000 0.000 0.243 100 I C 1.131 177.380 176.117 0.219 0.000 1.094 100 I CA 0.847 62.227 61.300 0.133 0.000 1.393 100 I CB 0.171 38.224 38.000 0.087 0.000 1.078 100 I HN 0.667 nan 8.210 nan 0.000 0.417 101 R N 0.414 121.044 120.500 0.216 0.000 2.633 101 R HA 0.142 4.482 4.340 -0.000 0.000 0.256 101 R C -0.614 175.822 176.300 0.228 0.000 1.131 101 R CA -0.329 55.913 56.100 0.237 0.000 0.994 101 R CB 0.610 30.985 30.300 0.124 0.000 1.261 101 R HN 0.072 nan 8.270 nan 0.000 0.446 102 D N 2.311 122.890 120.400 0.299 0.000 4.049 102 D HA -0.325 4.315 4.640 -0.000 0.000 0.154 102 D C 0.614 177.064 176.300 0.250 0.000 0.764 102 D CA 2.453 56.630 54.000 0.296 0.000 1.058 102 D CB -0.536 40.389 40.800 0.209 0.000 0.472 102 D HN 0.557 nan 8.370 nan 0.000 0.449 103 L N 0.713 122.031 121.223 0.158 0.000 2.741 103 L HA 0.232 4.572 4.340 -0.000 0.000 0.237 103 L C -0.005 176.885 176.870 0.034 0.000 1.178 103 L CA -0.193 54.683 54.840 0.059 0.000 0.973 103 L CB 0.635 42.727 42.059 0.054 0.000 1.255 103 L HN -0.041 nan 8.230 nan 0.000 0.498 104 V N 1.238 121.186 119.914 0.056 0.000 2.370 104 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 104 V C 0.221 176.320 176.094 0.007 0.000 1.029 104 V CA -0.764 61.557 62.300 0.036 0.000 0.870 104 V CB 1.670 33.526 31.823 0.055 0.000 0.984 104 V HN 0.042 nan 8.190 nan 0.000 0.451 105 V N 1.086 120.984 119.914 -0.028 0.000 2.630 105 V HA 0.584 4.704 4.120 -0.000 0.000 0.305 105 V C -0.036 176.043 176.094 -0.026 0.000 1.046 105 V CA -0.839 61.435 62.300 -0.044 0.000 0.934 105 V CB 1.873 33.643 31.823 -0.089 0.000 1.003 105 V HN 0.730 nan 8.190 nan 0.000 0.451 106 D N 4.138 124.532 120.400 -0.011 0.000 2.342 106 D HA 0.158 4.798 4.640 -0.000 0.000 0.260 106 D C 0.867 177.146 176.300 -0.034 0.000 1.278 106 D CA -0.046 53.958 54.000 0.007 0.000 0.910 106 D CB 1.120 41.936 40.800 0.027 0.000 1.079 106 D HN 0.577 nan 8.370 nan 0.000 0.496 107 M N 2.756 122.302 119.600 -0.090 0.000 2.618 107 M HA 0.054 4.534 4.480 -0.000 0.000 0.240 107 M C 1.947 178.055 176.300 -0.320 0.000 1.123 107 M CA 0.069 55.184 55.300 -0.308 0.000 1.060 107 M CB -0.527 31.710 32.600 -0.606 0.000 1.535 107 M HN 0.484 nan 8.290 nan 0.000 0.507 108 G N 1.276 110.051 108.800 -0.043 0.000 2.808 108 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.225 108 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.225 108 G C 1.359 176.322 174.900 0.105 0.000 1.210 108 G CA 1.260 46.420 45.100 0.100 0.000 0.777 108 G HN 0.482 nan 8.290 nan 0.000 0.640 109 Q N -0.901 118.959 119.800 0.101 0.000 2.170 109 Q HA -0.034 4.306 4.340 -0.000 0.000 0.203 109 Q C 2.238 178.385 176.000 0.246 0.000 0.976 109 Q CA 1.137 57.030 55.803 0.151 0.000 0.858 109 Q CB -0.210 28.605 28.738 0.130 0.000 0.907 109 Q HN 0.582 nan 8.270 nan 0.000 0.433 110 F N -0.451 119.521 119.950 0.037 0.000 2.146 110 F HA -0.221 4.306 4.527 0.000 0.000 0.298 110 F C 1.353 177.172 175.800 0.031 0.000 1.096 110 F CA 1.174 59.161 58.000 -0.021 0.000 1.275 110 F CB -0.061 38.788 39.000 -0.252 0.000 1.008 110 F HN 0.034 nan 8.300 nan 0.000 0.480 111 Y N 0.302 120.666 120.300 0.107 0.000 2.263 111 Y HA 0.040 4.590 4.550 -0.000 0.000 0.292 111 Y C 2.616 178.556 175.900 0.067 0.000 1.130 111 Y CA 0.542 58.672 58.100 0.050 0.000 1.179 111 Y CB -1.633 36.909 38.460 0.137 0.000 0.998 111 Y HN 0.146 nan 8.280 nan 0.000 0.532 112 A N -0.126 122.823 122.820 0.216 0.000 1.969 112 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 112 A C 2.097 179.728 177.584 0.079 0.000 1.169 112 A CA 1.272 53.392 52.037 0.139 0.000 0.635 112 A CB -0.356 18.715 19.000 0.118 0.000 0.810 112 A HN 0.319 nan 8.150 nan 0.000 0.445 113 Q N -1.681 118.157 119.800 0.063 0.000 2.172 113 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 113 Q C 1.869 177.856 176.000 -0.020 0.000 0.964 113 Q CA 1.428 57.240 55.803 0.016 0.000 0.855 113 Q CB -0.633 28.125 28.738 0.034 0.000 0.918 113 Q HN 0.841 nan 8.270 nan 0.000 0.444 114 Y N 2.333 122.525 120.300 -0.180 0.000 2.145 114 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 114 Y C 1.929 177.771 175.900 -0.096 0.000 1.145 114 Y CA 1.676 59.672 58.100 -0.174 0.000 1.148 114 Y CB -0.008 38.326 38.460 -0.209 0.000 0.981 114 Y HN 0.133 nan 8.280 nan 0.000 0.507 115 E N 0.041 120.187 120.200 -0.089 0.000 2.110 115 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 115 E C 2.111 178.620 176.600 -0.152 0.000 0.988 115 E CA 1.280 57.597 56.400 -0.137 0.000 0.804 115 E CB -0.158 29.549 29.700 0.010 0.000 0.745 115 E HN 0.475 nan 8.360 nan 0.000 0.458 116 K N 0.616 120.958 120.400 -0.097 0.000 2.211 116 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 116 K C 1.924 178.443 176.600 -0.135 0.000 1.047 116 K CA 1.113 57.351 56.287 -0.083 0.000 0.935 116 K CB -0.167 32.311 32.500 -0.037 0.000 0.728 116 K HN 0.204 nan 8.250 nan 0.000 0.452 117 I N -1.561 118.890 120.570 -0.199 0.000 3.812 117 I HA 0.092 4.262 4.170 -0.000 0.000 0.320 117 I C -0.686 175.203 176.117 -0.379 0.000 1.276 117 I CA -0.014 61.156 61.300 -0.218 0.000 1.164 117 I CB -0.269 37.642 38.000 -0.148 0.000 1.009 117 I HN -0.088 nan 8.210 nan 0.000 0.431 118 K N 0.974 121.060 120.400 -0.524 0.000 3.939 118 K HA -0.098 4.222 4.320 -0.000 0.000 0.281 118 K C -2.142 173.619 176.600 -1.397 0.000 0.981 118 K CA 0.507 56.207 56.287 -0.980 0.000 0.833 118 K CB -1.063 31.021 32.500 -0.693 0.000 1.501 118 K HN 0.376 nan 8.250 nan 0.000 0.445 119 P HA 0.015 nan 4.420 nan 0.000 0.218 119 P C -1.253 175.402 177.300 -1.074 0.000 1.793 119 P CA 0.203 62.669 63.100 -1.057 0.000 0.941 119 P CB -0.467 30.728 31.700 -0.841 0.000 1.919 120 Y N -1.842 117.747 120.300 -1.185 0.000 2.571 120 Y HA 0.493 5.043 4.550 -0.000 0.000 0.341 120 Y C -0.258 175.244 175.900 -0.663 0.000 1.076 120 Y CA -2.285 55.398 58.100 -0.695 0.000 1.029 120 Y CB 0.453 38.730 38.460 -0.305 0.000 1.308 120 Y HN -0.229 nan 8.280 nan 0.000 0.461 121 L N 3.066 124.329 121.223 0.066 0.000 2.499 121 L HA 0.262 4.602 4.340 -0.000 0.000 0.273 121 L C -0.868 176.048 176.870 0.077 0.000 1.195 121 L CA 0.453 55.388 54.840 0.157 0.000 0.882 121 L CB 0.143 42.321 42.059 0.199 0.000 1.133 121 L HN 0.694 nan 8.230 nan 0.000 0.483 122 L N 6.343 127.590 121.223 0.041 0.000 2.366 122 L HA 0.416 4.756 4.340 -0.000 0.000 0.266 122 L C -0.359 176.526 176.870 0.025 0.000 1.010 122 L CA -0.240 54.621 54.840 0.036 0.000 0.879 122 L CB 0.657 42.720 42.059 0.006 0.000 1.228 122 L HN 0.634 nan 8.230 nan 0.000 0.439 123 N N 2.178 120.899 118.700 0.035 0.000 2.446 123 N HA 0.060 4.800 4.740 -0.000 0.000 0.265 123 N C 0.650 176.186 175.510 0.043 0.000 0.975 123 N CA -0.409 52.660 53.050 0.031 0.000 0.928 123 N CB 1.450 39.969 38.487 0.052 0.000 1.160 123 N HN 0.559 nan 8.380 nan 0.000 0.495 124 N N 3.600 122.319 118.700 0.032 0.000 2.513 124 N HA -0.062 4.678 4.740 -0.000 0.000 0.187 124 N C 1.223 176.754 175.510 0.034 0.000 1.056 124 N CA 1.392 54.459 53.050 0.028 0.000 0.907 124 N CB -0.291 38.208 38.487 0.020 0.000 0.954 124 N HN 0.795 nan 8.380 nan 0.000 0.445 125 G N -1.374 107.458 108.800 0.053 0.000 2.199 125 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 125 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 125 G C -0.259 174.664 174.900 0.039 0.000 0.982 125 G CA 0.298 45.428 45.100 0.049 0.000 0.632 125 G HN 0.549 nan 8.290 nan 0.000 0.529 126 Q N 0.365 120.187 119.800 0.037 0.000 2.340 126 Q HA 0.444 4.784 4.340 -0.000 0.000 0.249 126 Q C 0.580 176.602 176.000 0.036 0.000 0.957 126 Q CA -0.207 55.612 55.803 0.028 0.000 0.882 126 Q CB 0.324 29.076 28.738 0.023 0.000 1.235 126 Q HN 0.341 nan 8.270 nan 0.000 0.439 127 N N 1.456 120.171 118.700 0.025 0.000 2.688 127 N HA -0.120 4.620 4.740 -0.000 0.000 0.258 127 N C -2.475 173.054 175.510 0.032 0.000 1.016 127 N CA 0.270 53.335 53.050 0.025 0.000 0.747 127 N CB -0.981 37.523 38.487 0.027 0.000 0.895 127 N HN 0.471 nan 8.380 nan 0.000 0.543 128 P HA 0.294 nan 4.420 nan 0.000 0.272 128 P C -2.134 175.137 177.300 -0.048 0.000 1.223 128 P CA -0.744 62.347 63.100 -0.015 0.000 0.784 128 P CB 0.172 31.855 31.700 -0.029 0.000 0.923 129 P HA 0.214 nan 4.420 nan 0.000 0.281 129 P C 0.465 177.709 177.300 -0.094 0.000 1.249 129 P CA -0.471 62.564 63.100 -0.107 0.000 0.810 129 P CB 0.869 32.456 31.700 -0.189 0.000 1.008 130 A N 2.901 125.685 122.820 -0.060 0.000 1.908 130 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 130 A C 1.753 179.302 177.584 -0.058 0.000 1.181 130 A CA 1.398 53.406 52.037 -0.048 0.000 0.627 130 A CB -0.413 18.567 19.000 -0.032 0.000 0.818 130 A HN 0.622 nan 8.150 nan 0.000 0.445 131 R N -1.266 119.194 120.500 -0.066 0.000 2.548 131 R HA 0.235 4.575 4.340 -0.000 0.000 0.107 131 R C -0.238 176.005 176.300 -0.095 0.000 1.296 131 R CA -0.191 55.870 56.100 -0.065 0.000 1.097 131 R CB -0.150 30.125 30.300 -0.041 0.000 0.937 131 R HN 0.497 nan 8.270 nan 0.000 0.400 132 E N 2.927 123.087 120.200 -0.067 0.000 2.408 132 E HA 0.023 4.373 4.350 -0.000 0.000 0.259 132 E C -0.641 175.915 176.600 -0.073 0.000 1.110 132 E CA -0.024 56.339 56.400 -0.063 0.000 0.929 132 E CB 0.389 30.080 29.700 -0.014 0.000 0.971 132 E HN 0.310 nan 8.360 nan 0.000 0.438 133 H N 1.166 120.227 119.070 -0.014 0.000 2.928 133 H HA 0.077 4.633 4.556 -0.000 0.000 0.338 133 H C -0.050 175.266 175.328 -0.020 0.000 1.047 133 H CA 0.248 56.287 56.048 -0.015 0.000 1.435 133 H CB 0.389 30.142 29.762 -0.014 0.000 1.428 133 H HN 0.309 nan 8.280 nan 0.000 0.590 134 L N 3.719 125.007 121.223 0.108 0.000 2.278 134 L HA 0.204 4.544 4.340 -0.000 0.000 0.287 134 L C 0.583 177.471 176.870 0.030 0.000 1.072 134 L CA 0.096 54.964 54.840 0.047 0.000 0.819 134 L CB 0.573 42.648 42.059 0.027 0.000 1.176 134 L HN 0.429 nan 8.230 nan 0.000 0.435 135 Q N 4.024 123.829 119.800 0.008 0.000 2.320 135 Q HA 0.376 4.716 4.340 -0.000 0.000 0.268 135 Q C -0.797 175.189 176.000 -0.024 0.000 1.023 135 Q CA -0.923 54.870 55.803 -0.018 0.000 0.744 135 Q CB 1.429 30.145 28.738 -0.037 0.000 1.246 135 Q HN 0.471 nan 8.270 nan 0.000 0.462 136 M N 4.351 123.937 119.600 -0.023 0.000 2.249 136 M HA 0.100 4.580 4.480 -0.000 0.000 0.340 136 M C -1.753 174.529 176.300 -0.030 0.000 1.166 136 M CA -1.988 53.298 55.300 -0.022 0.000 1.115 136 M CB -0.219 32.370 32.600 -0.019 0.000 1.606 136 M HN 0.412 nan 8.290 nan 0.000 0.448 137 P HA -0.202 nan 4.420 nan 0.000 0.218 137 P C 1.217 178.499 177.300 -0.029 0.000 1.146 137 P CA 1.307 64.391 63.100 -0.028 0.000 0.813 137 P CB 0.060 31.748 31.700 -0.019 0.000 0.778 138 E N 0.363 120.548 120.200 -0.026 0.000 2.049 138 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 138 E C 1.933 178.509 176.600 -0.040 0.000 1.007 138 E CA 1.717 58.101 56.400 -0.027 0.000 0.809 138 E CB -0.551 29.136 29.700 -0.023 0.000 0.749 138 E HN 0.271 nan 8.360 nan 0.000 0.450 139 Q N -0.720 119.051 119.800 -0.047 0.000 2.187 139 Q HA -0.073 4.267 4.340 -0.000 0.000 0.199 139 Q C 2.226 178.177 176.000 -0.083 0.000 0.957 139 Q CA 1.097 56.861 55.803 -0.065 0.000 0.857 139 Q CB -0.030 28.670 28.738 -0.064 0.000 0.929 139 Q HN 0.061 nan 8.270 nan 0.000 0.453 140 R N 1.600 122.055 120.500 -0.076 0.000 2.115 140 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 140 R C 1.474 177.728 176.300 -0.077 0.000 1.111 140 R CA 1.528 57.572 56.100 -0.094 0.000 0.976 140 R CB -0.167 30.080 30.300 -0.088 0.000 0.870 140 R HN 0.211 nan 8.270 nan 0.000 0.445 141 E N 0.244 120.413 120.200 -0.051 0.000 2.171 141 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 141 E C 1.511 178.093 176.600 -0.032 0.000 0.997 141 E CA 1.710 58.093 56.400 -0.028 0.000 0.810 141 E CB 0.061 29.749 29.700 -0.019 0.000 0.738 141 E HN 0.329 nan 8.360 nan 0.000 0.467 142 K N -0.049 120.312 120.400 -0.066 0.000 2.283 142 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 142 K C 1.851 178.384 176.600 -0.112 0.000 1.048 142 K CA 0.689 56.918 56.287 -0.097 0.000 0.948 142 K CB 0.037 32.451 32.500 -0.144 0.000 0.742 142 K HN 0.255 nan 8.250 nan 0.000 0.458 143 L N 0.846 122.013 121.223 -0.094 0.000 2.418 143 L HA -0.002 4.338 4.340 -0.000 0.000 0.218 143 L C 0.241 177.185 176.870 0.124 0.000 1.125 143 L CA 0.210 55.013 54.840 -0.062 0.000 0.835 143 L CB -0.268 41.703 42.059 -0.146 0.000 0.953 143 L HN 0.059 nan 8.230 nan 0.000 0.454 144 D N 1.094 121.566 120.400 0.120 0.000 2.458 144 D HA 0.222 4.862 4.640 -0.000 0.000 0.243 144 D C 1.199 177.548 176.300 0.081 0.000 1.146 144 D CA 1.295 55.396 54.000 0.169 0.000 0.877 144 D CB 1.282 42.148 40.800 0.110 0.000 1.176 144 D HN 0.279 nan 8.370 nan 0.000 0.461 145 G N 1.552 110.367 108.800 0.025 0.000 2.175 145 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 145 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 145 G C 0.781 175.684 174.900 0.006 0.000 0.982 145 G CA 0.356 45.456 45.100 0.001 0.000 0.641 145 G HN 0.498 nan 8.290 nan 0.000 0.527 146 L N -1.665 119.567 121.223 0.014 0.000 2.713 146 L HA 0.240 4.580 4.340 -0.000 0.000 0.223 146 L C 2.199 179.072 176.870 0.005 0.000 1.040 146 L CA 0.659 55.512 54.840 0.021 0.000 0.894 146 L CB -0.466 41.605 42.059 0.021 0.000 1.361 146 L HN 0.303 nan 8.230 nan 0.000 0.490 147 Y N 0.506 120.764 120.300 -0.069 0.000 2.561 147 Y HA 0.117 4.667 4.550 0.000 0.000 0.291 147 Y C 1.679 177.562 175.900 -0.027 0.000 1.141 147 Y CA 0.395 58.455 58.100 -0.067 0.000 1.303 147 Y CB -0.505 37.899 38.460 -0.093 0.000 1.015 147 Y HN 0.064 nan 8.280 nan 0.000 0.547 148 E N 0.439 120.270 120.200 -0.615 0.000 2.482 148 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 148 E C 0.607 177.078 176.600 -0.216 0.000 1.047 148 E CA 0.251 56.336 56.400 -0.524 0.000 0.869 148 E CB -0.256 29.159 29.700 -0.476 0.000 0.836 148 E HN 0.460 nan 8.360 nan 0.000 0.520 149 C N 1.439 120.663 119.300 -0.126 0.000 2.596 149 C HA 0.034 4.494 4.460 -0.000 0.000 0.414 149 C C 1.699 176.663 174.990 -0.042 0.000 1.396 149 C CA -0.331 58.651 59.018 -0.059 0.000 1.698 149 C CB -0.825 26.903 27.740 -0.019 0.000 2.572 149 C HN 0.604 nan 8.230 nan 0.000 0.604 150 I N 4.201 124.751 120.570 -0.033 0.000 3.875 150 I HA 0.280 4.450 4.170 -0.000 0.000 0.329 150 I C 0.624 176.744 176.117 0.004 0.000 1.295 150 I CA -0.109 61.178 61.300 -0.021 0.000 1.129 150 I CB -0.392 37.592 38.000 -0.027 0.000 1.008 150 I HN 0.754 nan 8.210 nan 0.000 0.413 151 L N 1.526 122.766 121.223 0.029 0.000 3.677 151 L HA -0.261 4.079 4.340 -0.000 0.000 0.464 151 L C 1.464 178.393 176.870 0.098 0.000 1.278 151 L CA 0.268 55.205 54.840 0.161 0.000 0.806 151 L CB -2.017 40.105 42.059 0.104 0.000 1.610 151 L HN 0.821 nan 8.230 nan 0.000 0.867 152 C N -2.250 117.026 119.300 -0.040 0.000 2.634 152 C HA 0.682 5.142 4.460 -0.000 0.000 0.268 152 C C 2.103 176.880 174.990 -0.356 0.000 1.322 152 C CA 0.411 59.343 59.018 -0.144 0.000 1.737 152 C CB 0.420 28.101 27.740 -0.097 0.000 1.976 152 C HN 1.537 nan 8.230 nan 0.000 0.547 153 A N -0.813 121.665 122.820 -0.570 0.000 3.383 153 A HA -0.282 4.038 4.320 -0.000 0.000 0.264 153 A C 1.545 178.860 177.584 -0.449 0.000 1.154 153 A CA 1.169 52.611 52.037 -0.991 0.000 1.179 153 A CB -2.699 15.498 19.000 -1.338 0.000 1.133 153 A HN 0.795 nan 8.150 nan 0.000 0.933 154 C N -0.178 118.968 119.300 -0.257 0.000 2.393 154 C HA -0.282 4.178 4.460 -0.000 0.000 0.276 154 C C 3.017 177.935 174.990 -0.120 0.000 1.215 154 C CA 1.911 60.839 59.018 -0.151 0.000 1.743 154 C CB -1.955 25.725 27.740 -0.100 0.000 2.044 154 C HN 1.275 nan 8.230 nan 0.000 0.464 155 C N 0.031 119.263 119.300 -0.114 0.000 2.436 155 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 155 C C 2.834 177.740 174.990 -0.140 0.000 1.241 155 C CA 1.458 60.418 59.018 -0.097 0.000 1.721 155 C CB -1.610 26.088 27.740 -0.071 0.000 2.043 155 C HN 0.565 nan 8.230 nan 0.000 0.472 156 S N 1.597 117.174 115.700 -0.205 0.000 2.368 156 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 156 S C 1.938 176.375 174.600 -0.273 0.000 1.030 156 S CA 2.171 60.124 58.200 -0.411 0.000 0.999 156 S CB -0.829 61.954 63.200 -0.696 0.000 0.844 156 S HN 0.921 nan 8.310 nan 0.000 0.459 157 T N 0.031 114.511 114.554 -0.123 0.000 3.215 157 T HA 0.088 4.438 4.350 -0.000 0.000 0.254 157 T C 1.247 176.152 174.700 0.343 0.000 1.149 157 T CA 0.801 63.015 62.100 0.189 0.000 1.042 157 T CB -0.220 68.685 68.868 0.061 0.000 0.966 157 T HN 0.389 nan 8.240 nan 0.000 0.534 158 S N -0.864 114.881 115.700 0.075 0.000 2.603 158 S HA 0.234 4.704 4.470 -0.000 0.000 0.232 158 S C 0.581 174.957 174.600 -0.374 0.000 1.016 158 S CA -0.608 57.606 58.200 0.023 0.000 0.976 158 S CB -0.505 62.699 63.200 0.007 0.000 0.921 158 S HN 0.567 nan 8.310 nan 0.000 0.516 159 C N 3.554 122.557 119.300 -0.494 0.000 2.246 159 C HA 0.630 5.090 4.460 -0.000 0.000 0.329 159 C C -1.280 173.039 174.990 -1.119 0.000 1.221 159 C CA -1.877 56.803 59.018 -0.563 0.000 1.697 159 C CB 0.672 28.325 27.740 -0.144 0.000 2.312 159 C HN 0.285 nan 8.230 nan 0.000 0.509 160 P HA -0.135 nan 4.420 nan 0.000 0.216 160 P C 1.913 178.650 177.300 -0.939 0.000 1.157 160 P CA 1.725 64.054 63.100 -1.284 0.000 0.880 160 P CB 0.139 31.548 31.700 -0.486 0.000 0.791 161 S N -2.029 113.455 115.700 -0.359 0.000 2.400 161 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 161 S C 1.609 176.275 174.600 0.110 0.000 1.025 161 S CA 0.915 59.051 58.200 -0.106 0.000 0.993 161 S CB -1.028 61.982 63.200 -0.318 0.000 0.808 161 S HN 0.085 nan 8.310 nan 0.000 0.478 162 F N 0.900 120.877 119.950 0.045 0.000 2.206 162 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 162 F C 1.671 177.520 175.800 0.082 0.000 1.090 162 F CA 1.010 59.111 58.000 0.168 0.000 1.323 162 F CB -0.253 38.789 39.000 0.070 0.000 1.028 162 F HN 0.267 nan 8.300 nan 0.000 0.492 163 W N 0.057 121.202 121.300 -0.258 0.000 2.333 163 W HA -0.210 4.450 4.660 -0.000 0.000 0.316 163 W C 2.299 178.649 176.519 -0.282 0.000 1.215 163 W CA 1.120 58.184 57.345 -0.468 0.000 1.278 163 W CB -1.882 27.001 29.460 -0.962 0.000 1.154 163 W HN 0.193 nan 8.180 nan 0.000 0.486 164 W N -0.418 121.039 121.300 0.263 0.000 2.436 164 W HA -0.072 4.588 4.660 -0.000 0.000 0.284 164 W C 0.724 177.293 176.519 0.085 0.000 1.225 164 W CA 0.473 57.913 57.345 0.160 0.000 1.271 164 W CB -0.570 28.982 29.460 0.153 0.000 1.114 164 W HN -0.248 nan 8.180 nan 0.000 0.559 165 N N 0.123 118.956 118.700 0.222 0.000 2.703 165 N HA 0.096 4.836 4.740 -0.000 0.000 0.283 165 N C -2.278 173.199 175.510 -0.055 0.000 1.851 165 N CA -0.717 52.404 53.050 0.119 0.000 0.826 165 N CB 0.872 39.505 38.487 0.244 0.000 1.239 165 N HN -0.064 nan 8.380 nan 0.000 0.495 166 P HA -0.057 nan 4.420 nan 0.000 0.226 166 P C 0.355 177.451 177.300 -0.341 0.000 1.153 166 P CA 1.211 63.846 63.100 -0.775 0.000 0.777 166 P CB 0.344 31.619 31.700 -0.707 0.000 0.794 167 D N -1.592 118.722 120.400 -0.143 0.000 2.433 167 D HA 0.062 4.702 4.640 -0.000 0.000 0.211 167 D C 1.371 177.648 176.300 -0.039 0.000 1.114 167 D CA 0.115 54.080 54.000 -0.058 0.000 0.837 167 D CB 0.012 40.780 40.800 -0.053 0.000 0.984 167 D HN 0.143 nan 8.370 nan 0.000 0.505 168 K N -1.008 119.377 120.400 -0.025 0.000 2.443 168 K HA 0.149 4.469 4.320 -0.000 0.000 0.200 168 K C -0.208 176.526 176.600 0.225 0.000 1.278 168 K CA -0.348 55.925 56.287 -0.024 0.000 0.925 168 K CB 0.954 33.230 32.500 -0.373 0.000 1.225 168 K HN -0.003 nan 8.250 nan 0.000 0.514 169 F N 2.356 122.388 119.950 0.136 0.000 2.420 169 F HA 0.163 4.690 4.527 -0.000 0.000 0.352 169 F C 1.109 177.039 175.800 0.217 0.000 1.108 169 F CA -1.083 57.042 58.000 0.208 0.000 1.162 169 F CB 0.519 39.655 39.000 0.227 0.000 1.118 169 F HN -0.146 nan 8.300 nan 0.000 0.510 170 I N 4.135 124.540 120.570 -0.275 0.000 2.226 170 I HA -0.009 4.161 4.170 -0.000 0.000 0.245 170 I C 1.422 177.229 176.117 -0.517 0.000 1.100 170 I CA 1.711 62.825 61.300 -0.310 0.000 1.374 170 I CB -1.845 36.035 38.000 -0.201 0.000 1.057 170 I HN 0.801 nan 8.210 nan 0.000 0.413 171 G N 0.399 108.418 108.800 -1.301 0.000 2.662 171 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 171 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 171 G C -1.912 172.689 174.900 -0.498 0.000 1.271 171 G CA -0.228 44.330 45.100 -0.903 0.000 0.816 171 G HN 0.020 nan 8.290 nan 0.000 0.608 172 P HA -0.126 nan 4.420 nan 0.000 0.215 172 P C 2.152 179.391 177.300 -0.103 0.000 1.157 172 P CA 2.911 65.939 63.100 -0.121 0.000 0.868 172 P CB -0.154 31.500 31.700 -0.077 0.000 0.788 173 A N 0.424 123.182 122.820 -0.102 0.000 1.865 173 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 173 A C 2.671 180.210 177.584 -0.077 0.000 1.191 173 A CA 2.406 54.416 52.037 -0.046 0.000 0.623 173 A CB -1.993 17.054 19.000 0.079 0.000 0.826 173 A HN 0.298 nan 8.150 nan 0.000 0.444 174 G N -0.346 108.356 108.800 -0.164 0.000 2.446 174 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 174 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 174 G C 1.561 176.440 174.900 -0.035 0.000 1.168 174 G CA 1.078 46.125 45.100 -0.089 0.000 0.771 174 G HN 0.430 nan 8.290 nan 0.000 0.551 175 L N -0.389 120.785 121.223 -0.083 0.000 2.141 175 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 175 L C 2.710 179.603 176.870 0.039 0.000 1.094 175 L CA 0.208 55.026 54.840 -0.036 0.000 0.763 175 L CB -0.346 41.671 42.059 -0.070 0.000 0.908 175 L HN 0.209 nan 8.230 nan 0.000 0.437 176 L N 0.259 121.505 121.223 0.039 0.000 1.989 176 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 176 L C 2.725 179.671 176.870 0.126 0.000 1.071 176 L CA 2.061 56.955 54.840 0.089 0.000 0.749 176 L CB -0.538 41.553 42.059 0.053 0.000 0.890 176 L HN 0.181 nan 8.230 nan 0.000 0.431 177 A N -0.614 122.287 122.820 0.135 0.000 1.883 177 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 177 A C 2.453 180.171 177.584 0.224 0.000 1.186 177 A CA 2.165 54.327 52.037 0.209 0.000 0.624 177 A CB -1.312 17.895 19.000 0.344 0.000 0.822 177 A HN 0.607 nan 8.150 nan 0.000 0.444 178 A N -1.487 121.427 122.820 0.157 0.000 1.873 178 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 178 A C 2.185 179.890 177.584 0.201 0.000 1.193 178 A CA 1.908 54.032 52.037 0.145 0.000 0.629 178 A CB -0.966 18.075 19.000 0.068 0.000 0.826 178 A HN 0.714 nan 8.150 nan 0.000 0.447 179 Y N 1.081 121.403 120.300 0.037 0.000 2.274 179 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 179 Y C 2.440 178.330 175.900 -0.017 0.000 1.145 179 Y CA 1.919 60.031 58.100 0.020 0.000 1.203 179 Y CB -0.475 38.002 38.460 0.027 0.000 0.984 179 Y HN 0.462 nan 8.280 nan 0.000 0.533 180 R N -0.706 119.740 120.500 -0.090 0.000 2.159 180 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 180 R C 1.189 177.166 176.300 -0.537 0.000 1.131 180 R CA 2.197 58.099 56.100 -0.331 0.000 0.982 180 R CB -1.032 29.084 30.300 -0.306 0.000 0.868 180 R HN 0.304 nan 8.270 nan 0.000 0.453 181 F N -0.628 119.258 119.950 -0.105 0.000 2.717 181 F HA 0.277 4.803 4.527 -0.000 0.000 0.295 181 F C 1.643 177.373 175.800 -0.117 0.000 1.117 181 F CA -0.063 57.869 58.000 -0.113 0.000 1.361 181 F CB 0.103 39.034 39.000 -0.115 0.000 1.112 181 F HN -0.094 nan 8.300 nan 0.000 0.594 182 L N 0.148 121.392 121.223 0.036 0.000 2.093 182 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 182 L C 1.723 178.538 176.870 -0.092 0.000 1.085 182 L CA 1.190 56.043 54.840 0.020 0.000 0.755 182 L CB -0.350 41.799 42.059 0.150 0.000 0.904 182 L HN 0.178 nan 8.230 nan 0.000 0.435 183 I N -4.423 115.969 120.570 -0.297 0.000 3.928 183 I HA 0.182 4.351 4.170 -0.000 0.000 0.335 183 I C 0.443 176.416 176.117 -0.239 0.000 1.325 183 I CA -0.455 60.663 61.300 -0.303 0.000 1.107 183 I CB -0.555 37.145 38.000 -0.502 0.000 1.014 183 I HN -0.102 nan 8.210 nan 0.000 0.400 184 D N 1.953 122.227 120.400 -0.210 0.000 2.401 184 D HA 0.015 4.655 4.640 -0.000 0.000 0.254 184 D C 1.437 177.663 176.300 -0.124 0.000 1.192 184 D CA 0.646 54.539 54.000 -0.177 0.000 0.885 184 D CB 1.310 42.005 40.800 -0.174 0.000 1.147 184 D HN 0.340 nan 8.370 nan 0.000 0.478 185 S N 3.815 119.441 115.700 -0.124 0.000 2.555 185 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 185 S C 1.410 175.935 174.600 -0.125 0.000 0.978 185 S CA 0.422 58.561 58.200 -0.101 0.000 0.934 185 S CB 0.054 63.204 63.200 -0.084 0.000 0.766 185 S HN 0.502 nan 8.310 nan 0.000 0.533 186 R N 0.607 121.005 120.500 -0.170 0.000 2.280 186 R HA 0.266 4.606 4.340 -0.000 0.000 0.195 186 R C -0.184 175.993 176.300 -0.206 0.000 0.935 186 R CA 0.441 56.360 56.100 -0.302 0.000 1.033 186 R CB -0.072 29.992 30.300 -0.394 0.000 0.964 186 R HN 0.473 nan 8.270 nan 0.000 0.489 187 D N 0.159 120.505 120.400 -0.091 0.000 2.249 187 D HA 0.024 4.664 4.640 -0.000 0.000 0.246 187 D C 0.865 177.149 176.300 -0.027 0.000 1.114 187 D CA -0.145 53.842 54.000 -0.022 0.000 0.854 187 D CB 1.325 42.161 40.800 0.059 0.000 1.132 187 D HN 0.028 nan 8.370 nan 0.000 0.461 188 T N 0.248 114.792 114.554 -0.018 0.000 3.060 188 T HA 0.079 4.429 4.350 -0.000 0.000 0.249 188 T C 0.802 175.502 174.700 -0.001 0.000 1.079 188 T CA -0.134 61.959 62.100 -0.011 0.000 1.013 188 T CB 0.193 69.058 68.868 -0.004 0.000 0.975 188 T HN 0.228 nan 8.240 nan 0.000 0.518 189 E N 1.777 121.978 120.200 0.000 0.000 2.311 189 E HA 0.196 4.546 4.350 -0.000 0.000 0.198 189 E C 1.210 177.811 176.600 0.002 0.000 1.115 189 E CA -0.071 56.329 56.400 -0.001 0.000 1.140 189 E CB -0.274 29.421 29.700 -0.008 0.000 1.204 189 E HN 0.471 nan 8.360 nan 0.000 0.446 190 T N 0.977 115.536 114.554 0.008 0.000 2.684 190 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 190 T C 1.178 175.890 174.700 0.020 0.000 1.036 190 T CA 1.397 63.507 62.100 0.017 0.000 1.148 190 T CB 0.040 68.919 68.868 0.019 0.000 0.863 190 T HN 0.188 nan 8.240 nan 0.000 0.436 191 D N 0.652 121.063 120.400 0.018 0.000 2.084 191 D HA -0.071 4.569 4.640 -0.000 0.000 0.194 191 D C 2.396 178.706 176.300 0.017 0.000 0.990 191 D CA 1.144 55.156 54.000 0.020 0.000 0.826 191 D CB -0.698 40.113 40.800 0.018 0.000 0.971 191 D HN 0.255 nan 8.370 nan 0.000 0.453 192 S N 0.010 115.716 115.700 0.010 0.000 2.372 192 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 192 S C 1.926 176.527 174.600 0.001 0.000 1.044 192 S CA 1.270 59.473 58.200 0.005 0.000 1.050 192 S CB 0.024 63.224 63.200 -0.000 0.000 0.901 192 S HN 0.179 nan 8.310 nan 0.000 0.447 193 R N 0.213 120.710 120.500 -0.005 0.000 2.070 193 R HA -0.012 4.328 4.340 -0.000 0.000 0.233 193 R C 2.475 178.780 176.300 0.008 0.000 1.137 193 R CA 1.688 57.780 56.100 -0.012 0.000 0.945 193 R CB -0.732 29.561 30.300 -0.011 0.000 0.845 193 R HN 0.415 nan 8.270 nan 0.000 0.430 194 L N 0.965 122.203 121.223 0.024 0.000 2.043 194 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 194 L C 1.744 178.639 176.870 0.041 0.000 1.075 194 L CA 1.232 56.093 54.840 0.036 0.000 0.752 194 L CB -0.545 41.541 42.059 0.045 0.000 0.891 194 L HN 0.176 nan 8.230 nan 0.000 0.432 195 D N -0.046 120.375 120.400 0.034 0.000 2.263 195 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 195 D C 1.902 178.225 176.300 0.039 0.000 0.971 195 D CA 1.307 55.330 54.000 0.038 0.000 0.867 195 D CB -0.186 40.632 40.800 0.029 0.000 0.929 195 D HN 0.379 nan 8.370 nan 0.000 0.492 196 G N -0.578 108.239 108.800 0.029 0.000 3.141 196 G HA2 0.150 4.110 3.960 -0.000 0.000 0.218 196 G HA3 0.150 4.110 3.960 -0.000 0.000 0.218 196 G C 0.964 175.888 174.900 0.040 0.000 1.170 196 G CA -0.161 44.956 45.100 0.028 0.000 0.769 196 G HN 0.238 nan 8.290 nan 0.000 0.546 197 L N 0.045 121.298 121.223 0.051 0.000 3.122 197 L HA 0.256 4.596 4.340 -0.000 0.000 0.274 197 L C 1.697 178.633 176.870 0.111 0.000 1.222 197 L CA -0.046 54.831 54.840 0.061 0.000 1.028 197 L CB 0.936 43.008 42.059 0.022 0.000 1.386 197 L HN 0.017 nan 8.230 nan 0.000 0.578 198 S N -0.568 115.209 115.700 0.129 0.000 2.548 198 S HA 0.002 4.472 4.470 -0.000 0.000 0.215 198 S C 0.734 175.447 174.600 0.189 0.000 0.976 198 S CA -0.162 58.142 58.200 0.174 0.000 0.908 198 S CB -0.165 63.105 63.200 0.116 0.000 0.781 198 S HN 0.529 nan 8.310 nan 0.000 0.519 199 D N 1.183 121.690 120.400 0.180 0.000 2.414 199 D HA 0.228 4.868 4.640 -0.000 0.000 0.259 199 D C 1.201 177.626 176.300 0.208 0.000 1.269 199 D CA -0.023 54.083 54.000 0.176 0.000 1.028 199 D CB 0.801 41.720 40.800 0.199 0.000 1.093 199 D HN 0.053 nan 8.370 nan 0.000 0.545 200 A N -0.920 121.981 122.820 0.134 0.000 2.066 200 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 200 A C 1.643 179.142 177.584 -0.142 0.000 1.157 200 A CA 0.675 52.673 52.037 -0.065 0.000 0.670 200 A CB -0.560 18.280 19.000 -0.266 0.000 0.804 200 A HN 0.496 nan 8.150 nan 0.000 0.453 201 F N -1.443 118.607 119.950 0.166 0.000 2.490 201 F HA 0.084 4.611 4.527 -0.000 0.000 0.280 201 F C 2.613 178.569 175.800 0.260 0.000 1.030 201 F CA 0.808 58.916 58.000 0.180 0.000 1.367 201 F CB -0.492 38.605 39.000 0.162 0.000 1.131 201 F HN 0.043 nan 8.300 nan 0.000 0.632 202 S N 0.493 116.434 115.700 0.402 0.000 2.389 202 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 202 S C 2.005 176.774 174.600 0.281 0.000 1.048 202 S CA 2.148 60.516 58.200 0.281 0.000 1.117 202 S CB -0.580 62.718 63.200 0.163 0.000 1.020 202 S HN 0.119 nan 8.310 nan 0.000 0.430 203 V N -0.694 119.299 119.914 0.130 0.000 2.690 203 V HA 0.179 4.299 4.120 -0.000 0.000 0.240 203 V C 1.428 177.447 176.094 -0.126 0.000 1.078 203 V CA 0.727 62.998 62.300 -0.048 0.000 1.102 203 V CB -0.622 30.971 31.823 -0.383 0.000 0.800 203 V HN 0.383 nan 8.190 nan 0.000 0.479 204 F N 0.572 120.519 119.950 -0.005 0.000 2.771 204 F HA 0.076 4.603 4.527 -0.000 0.000 0.299 204 F C 2.202 177.771 175.800 -0.385 0.000 1.177 204 F CA 0.513 58.416 58.000 -0.161 0.000 1.450 204 F CB -0.294 38.625 39.000 -0.135 0.000 1.114 204 F HN -0.027 nan 8.300 nan 0.000 0.587 205 R N -0.571 119.730 120.500 -0.332 0.000 2.275 205 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 205 R C 0.488 176.141 176.300 -1.078 0.000 0.989 205 R CA 0.091 55.756 56.100 -0.725 0.000 1.016 205 R CB -0.859 28.984 30.300 -0.761 0.000 0.918 205 R HN 0.246 nan 8.270 nan 0.000 0.473 206 C N 2.031 120.866 119.300 -0.774 0.000 2.629 206 C HA 0.129 4.589 4.460 -0.000 0.000 0.410 206 C C 1.157 175.875 174.990 -0.453 0.000 1.339 206 C CA -0.351 58.406 59.018 -0.435 0.000 1.810 206 C CB -0.394 27.315 27.740 -0.053 0.000 2.549 206 C HN 0.437 nan 8.230 nan 0.000 0.589 207 H N 3.080 122.089 119.070 -0.101 0.000 2.581 207 H HA 0.163 4.719 4.556 0.000 0.000 0.275 207 H C 1.169 176.472 175.328 -0.041 0.000 1.126 207 H CA 0.590 56.603 56.048 -0.059 0.000 1.097 207 H CB 0.207 29.933 29.762 -0.060 0.000 1.626 207 H HN 0.907 nan 8.280 nan 0.000 0.565 208 S N 0.531 116.251 115.700 0.033 0.000 3.635 208 S HA -0.168 4.302 4.470 -0.000 0.000 0.328 208 S C 1.561 176.168 174.600 0.012 0.000 1.135 208 S CA 0.553 58.759 58.200 0.010 0.000 0.942 208 S CB -2.040 61.163 63.200 0.005 0.000 0.930 208 S HN 0.443 nan 8.310 nan 0.000 0.512 209 I N -0.101 120.477 120.570 0.014 0.000 2.286 209 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 209 I C 1.918 178.023 176.117 -0.019 0.000 1.115 209 I CA 1.807 63.104 61.300 -0.005 0.000 1.392 209 I CB -0.167 37.816 38.000 -0.028 0.000 1.065 209 I HN 0.526 nan 8.210 nan 0.000 0.418 210 M N -0.628 118.957 119.600 -0.025 0.000 2.939 210 M HA -0.266 4.214 4.480 -0.000 0.000 0.202 210 M C 0.905 177.186 176.300 -0.033 0.000 0.592 210 M CA 0.126 55.411 55.300 -0.026 0.000 0.749 210 M CB -1.340 31.248 32.600 -0.018 0.000 2.692 210 M HN 0.257 nan 8.290 nan 0.000 0.382 211 N N 0.300 118.969 118.700 -0.051 0.000 2.149 211 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 211 N C 1.599 177.079 175.510 -0.050 0.000 1.019 211 N CA 2.094 55.111 53.050 -0.056 0.000 0.857 211 N CB -0.228 38.199 38.487 -0.101 0.000 0.997 211 N HN 0.873 nan 8.380 nan 0.000 0.426 212 C N -0.189 119.078 119.300 -0.056 0.000 2.393 212 C HA -0.069 4.391 4.460 -0.000 0.000 0.276 212 C C 2.753 177.720 174.990 -0.038 0.000 1.215 212 C CA 0.434 59.421 59.018 -0.050 0.000 1.743 212 C CB -1.382 26.332 27.740 -0.043 0.000 2.044 212 C HN 0.149 nan 8.230 nan 0.000 0.464 213 V N 3.080 122.976 119.914 -0.030 0.000 2.295 213 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 213 V C 3.002 179.083 176.094 -0.021 0.000 1.049 213 V CA 2.646 64.932 62.300 -0.024 0.000 1.024 213 V CB -1.341 30.470 31.823 -0.020 0.000 0.648 213 V HN 0.826 nan 8.190 nan 0.000 0.447 214 S N 1.011 116.699 115.700 -0.020 0.000 2.442 214 S HA -0.116 4.354 4.470 -0.000 0.000 0.236 214 S C 1.776 176.366 174.600 -0.016 0.000 1.007 214 S CA 1.469 59.660 58.200 -0.015 0.000 0.965 214 S CB -0.394 62.800 63.200 -0.010 0.000 0.773 214 S HN 0.716 nan 8.310 nan 0.000 0.504 215 V N -1.892 118.009 119.914 -0.022 0.000 3.661 215 V HA 0.364 4.484 4.120 -0.000 0.000 0.271 215 V C 1.145 177.220 176.094 -0.031 0.000 1.315 215 V CA -0.303 61.982 62.300 -0.024 0.000 1.072 215 V CB -1.020 30.787 31.823 -0.026 0.000 0.830 215 V HN 0.576 nan 8.190 nan 0.000 0.443 216 C N 5.221 124.502 119.300 -0.032 0.000 2.662 216 C HA 0.324 4.784 4.460 -0.000 0.000 0.402 216 C C 0.256 175.226 174.990 -0.034 0.000 1.397 216 C CA -0.395 58.602 59.018 -0.036 0.000 1.575 216 C CB 0.309 28.029 27.740 -0.032 0.000 2.406 216 C HN 0.589 nan 8.230 nan 0.000 0.609 217 P HA -0.053 nan 4.420 nan 0.000 0.230 217 P C 0.535 177.814 177.300 -0.035 0.000 1.158 217 P CA 1.346 64.425 63.100 -0.034 0.000 0.769 217 P CB 0.040 31.717 31.700 -0.037 0.000 0.807 218 K N -0.758 119.618 120.400 -0.041 0.000 2.455 218 K HA 0.267 4.587 4.320 -0.000 0.000 0.206 218 K C 1.178 177.752 176.600 -0.044 0.000 1.027 218 K CA 0.092 56.350 56.287 -0.048 0.000 1.113 218 K CB -0.398 32.062 32.500 -0.065 0.000 0.850 218 K HN 0.136 nan 8.250 nan 0.000 0.503 219 G N 2.258 111.038 108.800 -0.033 0.000 2.321 219 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.287 219 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.287 219 G C 0.236 175.121 174.900 -0.024 0.000 1.018 219 G CA 0.468 45.553 45.100 -0.026 0.000 0.855 219 G HN 0.257 nan 8.290 nan 0.000 0.507 220 L N -0.992 120.214 121.223 -0.028 0.000 2.482 220 L HA 0.496 4.836 4.340 -0.000 0.000 0.242 220 L C 0.809 177.674 176.870 -0.009 0.000 1.210 220 L CA -0.834 53.995 54.840 -0.019 0.000 0.819 220 L CB 0.478 42.523 42.059 -0.025 0.000 1.203 220 L HN 0.171 nan 8.230 nan 0.000 0.495 221 N N -0.314 118.388 118.700 0.004 0.000 2.648 221 N HA 0.283 5.023 4.740 -0.000 0.000 0.261 221 N C -2.302 173.209 175.510 0.001 0.000 1.138 221 N CA -1.849 51.201 53.050 -0.001 0.000 0.804 221 N CB 1.439 39.928 38.487 0.003 0.000 1.237 221 N HN 0.097 nan 8.380 nan 0.000 0.532 222 P HA -0.042 nan 4.420 nan 0.000 0.218 222 P C 1.054 178.333 177.300 -0.035 0.000 1.149 222 P CA 1.171 64.264 63.100 -0.012 0.000 0.817 222 P CB 0.375 32.063 31.700 -0.020 0.000 0.785 223 T N -0.398 114.132 114.554 -0.040 0.000 2.635 223 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 223 T C 1.902 176.534 174.700 -0.113 0.000 1.040 223 T CA 1.379 63.441 62.100 -0.063 0.000 1.156 223 T CB -0.563 68.274 68.868 -0.051 0.000 0.863 223 T HN 0.129 nan 8.240 nan 0.000 0.430 224 R N 0.757 121.192 120.500 -0.108 0.000 2.096 224 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 224 R C 2.645 178.782 176.300 -0.270 0.000 1.127 224 R CA 1.295 57.281 56.100 -0.190 0.000 0.968 224 R CB -0.446 29.802 30.300 -0.086 0.000 0.861 224 R HN 0.411 nan 8.270 nan 0.000 0.440 225 A N 1.168 123.922 122.820 -0.111 0.000 1.877 225 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 225 A C 2.136 179.522 177.584 -0.329 0.000 1.186 225 A CA 1.388 53.340 52.037 -0.142 0.000 0.620 225 A CB -0.508 18.530 19.000 0.062 0.000 0.822 225 A HN 0.319 nan 8.150 nan 0.000 0.443 226 I N -0.226 120.221 120.570 -0.205 0.000 2.226 226 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 226 I C 2.713 178.674 176.117 -0.260 0.000 1.100 226 I CA 0.993 62.173 61.300 -0.199 0.000 1.374 226 I CB -0.747 37.183 38.000 -0.116 0.000 1.057 226 I HN 0.412 nan 8.210 nan 0.000 0.413 227 G N 0.578 109.204 108.800 -0.289 0.000 2.529 227 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 227 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 227 G C 1.496 176.190 174.900 -0.343 0.000 1.177 227 G CA 0.991 45.900 45.100 -0.318 0.000 0.773 227 G HN 0.389 nan 8.290 nan 0.000 0.573 228 H N 0.355 119.218 119.070 -0.346 0.000 2.423 228 H HA 0.063 4.619 4.556 -0.000 0.000 0.297 228 H C 2.734 177.849 175.328 -0.355 0.000 1.075 228 H CA 0.964 56.768 56.048 -0.405 0.000 1.342 228 H CB -0.158 29.152 29.762 -0.754 0.000 1.395 228 H HN 0.364 nan 8.280 nan 0.000 0.530 229 I N 0.902 121.292 120.570 -0.301 0.000 2.142 229 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 229 I C 2.440 178.481 176.117 -0.127 0.000 1.078 229 I CA 1.226 62.429 61.300 -0.162 0.000 1.343 229 I CB -0.194 37.709 38.000 -0.163 0.000 1.046 229 I HN 0.128 nan 8.210 nan 0.000 0.405 230 K N 0.462 120.750 120.400 -0.186 0.000 2.020 230 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 230 K C 2.369 178.973 176.600 0.007 0.000 1.050 230 K CA 1.812 58.019 56.287 -0.133 0.000 0.929 230 K CB -0.326 32.107 32.500 -0.113 0.000 0.714 230 K HN 0.114 nan 8.250 nan 0.000 0.443 231 S N 0.926 116.621 115.700 -0.008 0.000 2.378 231 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 231 S C 1.919 176.551 174.600 0.053 0.000 1.052 231 S CA 1.772 59.992 58.200 0.034 0.000 1.084 231 S CB -0.190 63.040 63.200 0.049 0.000 0.950 231 S HN 0.247 nan 8.310 nan 0.000 0.440 232 M N 0.201 119.831 119.600 0.051 0.000 2.213 232 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 232 M C 2.008 178.348 176.300 0.065 0.000 1.062 232 M CA 1.191 56.529 55.300 0.064 0.000 1.105 232 M CB -0.474 32.173 32.600 0.080 0.000 1.385 232 M HN 0.273 nan 8.290 nan 0.000 0.417 233 L N -0.106 121.159 121.223 0.070 0.000 2.093 233 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 233 L C 2.274 179.219 176.870 0.124 0.000 1.085 233 L CA 0.926 55.832 54.840 0.110 0.000 0.755 233 L CB -0.424 41.729 42.059 0.157 0.000 0.904 233 L HN 0.311 nan 8.230 nan 0.000 0.435 234 L N -1.083 120.212 121.223 0.120 0.000 2.044 234 L HA -0.201 4.139 4.340 -0.000 0.000 0.205 234 L C 2.643 179.549 176.870 0.060 0.000 1.075 234 L CA 0.795 55.689 54.840 0.089 0.000 0.747 234 L CB -0.465 41.642 42.059 0.080 0.000 0.903 234 L HN 0.231 nan 8.230 nan 0.000 0.435 235 Q N 0.511 120.346 119.800 0.057 0.000 2.112 235 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 235 Q C 2.229 178.255 176.000 0.042 0.000 0.987 235 Q CA 1.973 57.804 55.803 0.046 0.000 0.858 235 Q CB -0.116 28.650 28.738 0.048 0.000 0.905 235 Q HN 0.297 nan 8.270 nan 0.000 0.420 236 R N -1.157 119.373 120.500 0.049 0.000 2.075 236 R HA 0.103 4.443 4.340 -0.000 0.000 0.220 236 R C 0.845 177.169 176.300 0.041 0.000 1.118 236 R CA 1.410 57.536 56.100 0.044 0.000 0.986 236 R CB 0.100 30.429 30.300 0.048 0.000 0.884 236 R HN 0.307 nan 8.270 nan 0.000 0.439 237 N N -0.493 118.237 118.700 0.050 0.000 2.230 237 N HA 0.204 4.944 4.740 -0.000 0.000 0.202 237 N C -0.718 174.808 175.510 0.027 0.000 1.119 237 N CA -0.140 52.935 53.050 0.041 0.000 0.851 237 N CB 1.540 40.060 38.487 0.055 0.000 0.990 237 N HN 0.167 nan 8.380 nan 0.000 0.497 238 A N 0.000 122.836 122.820 0.026 0.000 2.254 238 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 238 A CA 0.000 52.045 52.037 0.014 0.000 0.836 238 A CB 0.000 19.009 19.000 0.015 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486