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 2wp9_1_F 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 FSVFRCTSIM 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 R N 2.435 122.935 120.500 0.000 0.000 2.357 2 R HA 0.787 5.128 4.340 0.000 0.000 0.296 2 R C -1.697 174.588 176.300 -0.025 0.000 1.052 2 R CA -0.444 55.658 56.100 0.004 0.000 0.988 2 R CB 0.886 31.188 30.300 0.003 0.000 1.025 2 R HN 0.883 nan 8.270 nan 0.000 0.469 3 L N 3.643 124.854 121.223 -0.019 0.000 2.329 3 L HA 0.437 4.778 4.340 0.000 0.000 0.279 3 L C -0.416 176.333 176.870 -0.202 0.000 1.014 3 L CA -0.589 54.163 54.840 -0.147 0.000 0.814 3 L CB 2.071 44.053 42.059 -0.129 0.000 1.257 3 L HN 0.627 nan 8.230 nan 0.000 0.424 4 E N 2.565 122.544 120.200 -0.367 0.000 2.210 4 E HA 0.546 4.897 4.350 0.000 0.000 0.266 4 E C -1.555 174.798 176.600 -0.411 0.000 0.883 4 E CA -0.481 55.779 56.400 -0.233 0.000 0.761 4 E CB 2.206 31.852 29.700 -0.090 0.000 1.156 4 E HN 0.225 nan 8.360 nan 0.000 0.412 5 F N 0.660 120.664 119.950 0.090 0.000 2.522 5 F HA 0.405 4.932 4.527 0.001 0.000 0.324 5 F C 0.390 176.271 175.800 0.134 0.000 1.077 5 F CA -0.889 57.166 58.000 0.091 0.000 0.944 5 F CB 2.192 41.237 39.000 0.074 0.000 1.175 5 F HN 0.216 nan 8.300 nan 0.000 0.468 6 S N 3.558 119.431 115.700 0.289 0.000 2.594 6 S HA 0.691 5.161 4.470 0.000 0.000 0.322 6 S C -0.886 173.857 174.600 0.240 0.000 1.085 6 S CA -0.422 57.918 58.200 0.233 0.000 1.116 6 S CB -0.194 63.090 63.200 0.141 0.000 0.979 6 S HN 0.475 nan 8.310 nan 0.000 0.465 7 I N 4.377 125.116 120.570 0.281 0.000 2.441 7 I HA 0.339 4.509 4.170 0.000 0.000 0.295 7 I C -0.529 175.739 176.117 0.252 0.000 0.994 7 I CA -1.121 60.314 61.300 0.225 0.000 1.144 7 I CB 1.470 39.535 38.000 0.108 0.000 1.314 7 I HN 0.597 nan 8.210 nan 0.000 0.445 8 Y N 6.380 126.738 120.300 0.096 0.000 2.465 8 Y HA 0.209 4.759 4.550 0.000 0.000 0.331 8 Y C -0.062 175.911 175.900 0.121 0.000 1.102 8 Y CA 0.037 58.194 58.100 0.094 0.000 1.358 8 Y CB 0.264 38.761 38.460 0.061 0.000 1.213 8 Y HN 0.435 nan 8.280 nan 0.000 0.525 9 R N 5.677 126.173 120.500 -0.005 0.000 2.670 9 R HA 0.406 4.747 4.340 0.000 0.000 0.289 9 R C -2.055 174.282 176.300 0.063 0.000 0.965 9 R CA -1.206 54.946 56.100 0.088 0.000 0.899 9 R CB 1.798 32.143 30.300 0.075 0.000 1.173 9 R HN 0.822 nan 8.270 nan 0.000 0.456 10 Y N 1.513 121.830 120.300 0.029 0.000 2.314 10 Y HA 0.246 4.796 4.550 0.000 0.000 0.317 10 Y C -1.753 174.177 175.900 0.049 0.000 1.234 10 Y CA -0.820 57.292 58.100 0.019 0.000 1.111 10 Y CB 1.436 39.940 38.460 0.073 0.000 1.283 10 Y HN 0.636 nan 8.280 nan 0.000 0.418 11 N N 8.366 126.680 118.700 -0.643 0.000 2.461 11 N HA 0.455 5.195 4.740 0.000 0.000 0.284 11 N C -2.534 172.538 175.510 -0.731 0.000 1.049 11 N CA -2.570 50.164 53.050 -0.527 0.000 0.889 11 N CB 2.739 41.093 38.487 -0.222 0.000 1.365 11 N HN 0.374 nan 8.380 nan 0.000 0.499 12 P HA -0.006 nan 4.420 nan 0.000 0.225 12 P C -0.212 176.978 177.300 -0.182 0.000 1.148 12 P CA 0.926 63.789 63.100 -0.395 0.000 0.779 12 P CB 0.491 32.160 31.700 -0.052 0.000 0.780 13 D N -1.054 119.253 120.400 -0.155 0.000 2.340 13 D HA 0.040 4.681 4.640 0.000 0.000 0.220 13 D C 1.569 177.816 176.300 -0.087 0.000 1.039 13 D CA 0.275 54.223 54.000 -0.088 0.000 0.866 13 D CB 0.536 41.300 40.800 -0.061 0.000 0.913 13 D HN 0.128 nan 8.370 nan 0.000 0.523 14 V N -0.254 119.584 119.914 -0.127 0.000 3.103 14 V HA 0.039 4.160 4.120 0.000 0.000 0.229 14 V C 0.195 176.233 176.094 -0.093 0.000 1.304 14 V CA 0.189 62.431 62.300 -0.097 0.000 1.298 14 V CB 0.936 32.700 31.823 -0.098 0.000 1.093 14 V HN -0.040 nan 8.190 nan 0.000 0.489 15 D N 1.048 121.359 120.400 -0.149 0.000 2.210 15 D HA 0.188 4.828 4.640 0.000 0.000 0.249 15 D C 0.213 176.510 176.300 -0.006 0.000 1.078 15 D CA -0.154 53.794 54.000 -0.087 0.000 0.875 15 D CB 2.153 42.886 40.800 -0.110 0.000 1.175 15 D HN 0.059 nan 8.370 nan 0.000 0.440 16 D N 0.735 121.158 120.400 0.038 0.000 2.123 16 D HA 0.014 4.655 4.640 0.000 0.000 0.200 16 D C 0.241 176.625 176.300 0.140 0.000 0.976 16 D CA 0.830 54.871 54.000 0.069 0.000 0.831 16 D CB 0.547 41.370 40.800 0.038 0.000 0.974 16 D HN 0.501 nan 8.370 nan 0.000 0.469 17 A N -0.669 122.238 122.820 0.145 0.000 2.583 17 A HA 0.630 4.951 4.320 0.000 0.000 0.289 17 A C -2.650 175.037 177.584 0.172 0.000 1.151 17 A CA -1.060 51.068 52.037 0.151 0.000 0.695 17 A CB 0.846 19.874 19.000 0.046 0.000 1.290 17 A HN -0.158 nan 8.150 nan 0.000 0.419 18 P HA 0.462 nan 4.420 nan 0.000 0.271 18 P C -0.814 176.373 177.300 -0.188 0.000 1.233 18 P CA -0.059 62.961 63.100 -0.134 0.000 0.789 18 P CB 0.357 31.804 31.700 -0.421 0.000 0.951 19 R N -0.096 120.235 120.500 -0.282 0.000 2.692 19 R HA 0.642 4.983 4.340 0.000 0.000 0.269 19 R C -1.194 175.000 176.300 -0.176 0.000 1.030 19 R CA -0.968 55.030 56.100 -0.171 0.000 0.882 19 R CB 0.761 31.015 30.300 -0.077 0.000 1.250 19 R HN 0.136 nan 8.270 nan 0.000 0.465 20 M N 1.901 121.457 119.600 -0.072 0.000 2.264 20 M HA 0.319 4.800 4.480 0.000 0.000 0.352 20 M C -0.425 175.897 176.300 0.036 0.000 1.173 20 M CA -0.217 55.089 55.300 0.010 0.000 1.075 20 M CB 1.269 33.897 32.600 0.046 0.000 1.621 20 M HN 0.721 nan 8.290 nan 0.000 0.457 21 Q N 1.540 121.401 119.800 0.100 0.000 2.353 21 Q HA 0.335 4.675 4.340 0.000 0.000 0.268 21 Q C -1.406 174.654 176.000 0.099 0.000 1.045 21 Q CA -0.701 55.135 55.803 0.055 0.000 0.811 21 Q CB 1.974 30.730 28.738 0.030 0.000 1.305 21 Q HN 0.532 nan 8.270 nan 0.000 0.447 22 D N 2.392 122.778 120.400 -0.022 0.000 2.345 22 D HA 0.261 4.901 4.640 0.000 0.000 0.247 22 D C -1.167 175.095 176.300 -0.063 0.000 1.108 22 D CA 0.649 54.673 54.000 0.039 0.000 0.894 22 D CB 0.555 41.358 40.800 0.004 0.000 1.203 22 D HN 0.387 nan 8.370 nan 0.000 0.430 23 Y N -0.323 120.066 120.300 0.147 0.000 2.534 23 Y HA 0.325 4.876 4.550 0.000 0.000 0.345 23 Y C 0.273 176.314 175.900 0.235 0.000 1.031 23 Y CA -0.696 57.505 58.100 0.169 0.000 1.022 23 Y CB 2.391 40.946 38.460 0.158 0.000 1.292 23 Y HN 0.077 nan 8.280 nan 0.000 0.459 24 T N 3.511 118.269 114.554 0.340 0.000 2.887 24 T HA 0.669 5.020 4.350 0.000 0.000 0.288 24 T C -1.871 172.989 174.700 0.266 0.000 1.021 24 T CA -0.575 61.676 62.100 0.251 0.000 1.000 24 T CB 1.391 70.337 68.868 0.130 0.000 1.034 24 T HN 0.384 nan 8.240 nan 0.000 0.467 25 L N 2.885 124.255 121.223 0.245 0.000 2.541 25 L HA 0.416 4.756 4.340 0.000 0.000 0.266 25 L C -0.857 176.092 176.870 0.131 0.000 0.966 25 L CA -0.511 54.452 54.840 0.204 0.000 0.871 25 L CB 1.729 43.964 42.059 0.294 0.000 1.232 25 L HN 0.441 nan 8.230 nan 0.000 0.408 26 E N 3.466 123.719 120.200 0.088 0.000 2.417 26 E HA 0.468 4.819 4.350 0.000 0.000 0.261 26 E C -0.330 176.304 176.600 0.058 0.000 1.000 26 E CA 0.165 56.601 56.400 0.059 0.000 0.919 26 E CB 1.221 30.947 29.700 0.044 0.000 0.955 26 E HN 0.635 nan 8.360 nan 0.000 0.455 27 A N 3.226 126.074 122.820 0.047 0.000 2.356 27 A HA 0.292 4.613 4.320 0.000 0.000 0.323 27 A C -0.342 177.258 177.584 0.027 0.000 1.119 27 A CA -0.817 51.246 52.037 0.042 0.000 0.790 27 A CB 1.158 20.185 19.000 0.045 0.000 1.273 27 A HN 0.456 nan 8.150 nan 0.000 0.452 28 D N 0.618 121.032 120.400 0.024 0.000 2.383 28 D HA 0.095 4.735 4.640 0.000 0.000 0.252 28 D C 1.008 177.316 176.300 0.013 0.000 1.166 28 D CA 0.287 54.297 54.000 0.017 0.000 0.879 28 D CB 1.115 41.924 40.800 0.015 0.000 1.164 28 D HN 0.635 nan 8.370 nan 0.000 0.462 29 E N 2.259 122.465 120.200 0.009 0.000 2.017 29 E HA -0.118 4.232 4.350 0.000 0.000 0.193 29 E C 1.763 178.366 176.600 0.004 0.000 0.997 29 E CA 1.362 57.766 56.400 0.005 0.000 0.804 29 E CB -0.246 29.456 29.700 0.003 0.000 0.757 29 E HN 0.651 nan 8.360 nan 0.000 0.448 30 G N 0.336 109.139 108.800 0.004 0.000 2.807 30 G HA2 -0.163 3.797 3.960 0.000 0.000 0.207 30 G HA3 -0.163 3.797 3.960 0.000 0.000 0.207 30 G C 0.509 175.412 174.900 0.004 0.000 1.151 30 G CA -0.019 45.083 45.100 0.004 0.000 0.800 30 G HN -0.009 nan 8.290 nan 0.000 0.523 31 R N 0.282 120.786 120.500 0.006 0.000 2.604 31 R HA 0.275 4.616 4.340 0.000 0.000 0.281 31 R C -2.422 173.883 176.300 0.008 0.000 1.020 31 R CA -0.630 55.474 56.100 0.006 0.000 0.899 31 R CB 1.784 32.089 30.300 0.007 0.000 1.205 31 R HN -0.010 nan 8.270 nan 0.000 0.450 32 D N 5.498 125.902 120.400 0.006 0.000 2.349 32 D HA 0.285 4.925 4.640 0.000 0.000 0.232 32 D C 0.228 176.533 176.300 0.008 0.000 1.071 32 D CA -0.407 53.597 54.000 0.007 0.000 0.832 32 D CB 0.868 41.670 40.800 0.003 0.000 1.086 32 D HN 0.524 nan 8.370 nan 0.000 0.504 33 M N 0.904 120.512 119.600 0.014 0.000 2.513 33 M HA 0.526 5.006 4.480 0.000 0.000 0.291 33 M C -0.104 176.202 176.300 0.010 0.000 1.190 33 M CA -0.919 54.388 55.300 0.012 0.000 0.960 33 M CB 1.256 33.866 32.600 0.017 0.000 1.517 33 M HN -0.018 nan 8.290 nan 0.000 0.499 34 M N 1.471 121.070 119.600 -0.001 0.000 2.342 34 M HA 0.209 4.689 4.480 0.000 0.000 0.332 34 M C 0.769 177.057 176.300 -0.020 0.000 1.166 34 M CA -0.598 54.696 55.300 -0.011 0.000 1.086 34 M CB 1.085 33.672 32.600 -0.022 0.000 1.541 34 M HN 0.950 nan 8.290 nan 0.000 0.462 35 L N 2.718 123.926 121.223 -0.025 0.000 2.081 35 L HA -0.205 4.135 4.340 0.000 0.000 0.212 35 L C 1.850 178.632 176.870 -0.148 0.000 1.080 35 L CA 1.833 56.644 54.840 -0.048 0.000 0.754 35 L CB -0.765 41.267 42.059 -0.045 0.000 0.893 35 L HN 0.738 nan 8.230 nan 0.000 0.433 36 L N -0.468 120.669 121.223 -0.143 0.000 2.079 36 L HA -0.225 4.115 4.340 0.000 0.000 0.210 36 L C 2.098 178.878 176.870 -0.150 0.000 1.081 36 L CA 1.909 56.636 54.840 -0.187 0.000 0.752 36 L CB -0.993 41.003 42.059 -0.106 0.000 0.896 36 L HN 0.366 nan 8.230 nan 0.000 0.433 37 D N -0.165 120.184 120.400 -0.085 0.000 2.149 37 D HA -0.196 4.444 4.640 0.000 0.000 0.198 37 D C 2.124 178.375 176.300 -0.081 0.000 0.990 37 D CA 1.546 55.514 54.000 -0.054 0.000 0.839 37 D CB -0.076 40.710 40.800 -0.023 0.000 0.948 37 D HN 0.533 nan 8.370 nan 0.000 0.460 38 A N 0.900 123.650 122.820 -0.118 0.000 1.873 38 A HA -0.087 4.233 4.320 0.000 0.000 0.215 38 A C 2.451 179.835 177.584 -0.333 0.000 1.186 38 A CA 0.705 52.635 52.037 -0.178 0.000 0.616 38 A CB -0.755 18.155 19.000 -0.150 0.000 0.823 38 A HN 0.153 nan 8.150 nan 0.000 0.442 39 L N -0.608 120.354 121.223 -0.435 0.000 2.012 39 L HA -0.213 4.128 4.340 0.000 0.000 0.210 39 L C 2.531 179.251 176.870 -0.250 0.000 1.073 39 L CA 1.505 55.989 54.840 -0.594 0.000 0.748 39 L CB -0.576 40.820 42.059 -1.105 0.000 0.891 39 L HN 0.371 nan 8.230 nan 0.000 0.431 40 I N -0.629 119.886 120.570 -0.092 0.000 2.208 40 I HA -0.350 3.821 4.170 0.000 0.000 0.245 40 I C 2.712 178.858 176.117 0.049 0.000 1.097 40 I CA 1.424 62.796 61.300 0.120 0.000 1.363 40 I CB -0.257 37.797 38.000 0.089 0.000 1.051 40 I HN 0.359 nan 8.210 nan 0.000 0.413 41 Q N 0.211 119.997 119.800 -0.023 0.000 2.079 41 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 41 Q C 2.432 178.421 176.000 -0.019 0.000 0.974 41 Q CA 1.287 57.081 55.803 -0.014 0.000 0.840 41 Q CB -0.145 28.582 28.738 -0.017 0.000 0.898 41 Q HN 0.534 nan 8.270 nan 0.000 0.430 42 L N 0.801 121.966 121.223 -0.096 0.000 2.081 42 L HA -0.243 4.097 4.340 0.000 0.000 0.212 42 L C 2.539 179.410 176.870 0.002 0.000 1.080 42 L CA 1.332 56.109 54.840 -0.105 0.000 0.754 42 L CB -0.420 41.404 42.059 -0.390 0.000 0.893 42 L HN 0.211 nan 8.230 nan 0.000 0.433 43 K N 0.378 120.805 120.400 0.044 0.000 2.148 43 K HA -0.183 4.137 4.320 0.000 0.000 0.204 43 K C 1.866 178.497 176.600 0.053 0.000 1.050 43 K CA 1.166 57.501 56.287 0.079 0.000 0.942 43 K CB 0.088 32.657 32.500 0.115 0.000 0.724 43 K HN 0.342 nan 8.250 nan 0.000 0.446 44 E N 0.292 120.519 120.200 0.045 0.000 2.160 44 E HA -0.244 4.106 4.350 0.000 0.000 0.195 44 E C 1.861 178.488 176.600 0.044 0.000 0.991 44 E CA 1.487 57.909 56.400 0.036 0.000 0.810 44 E CB 0.059 29.777 29.700 0.031 0.000 0.742 44 E HN 0.286 nan 8.360 nan 0.000 0.466 45 K N 0.659 121.096 120.400 0.061 0.000 2.242 45 K HA -0.056 4.264 4.320 0.000 0.000 0.200 45 K C 0.181 176.839 176.600 0.097 0.000 1.050 45 K CA 0.841 57.174 56.287 0.076 0.000 0.981 45 K CB 0.610 33.163 32.500 0.088 0.000 0.795 45 K HN -0.131 nan 8.250 nan 0.000 0.477 46 D N 0.615 121.094 120.400 0.132 0.000 2.438 46 D HA 0.257 4.897 4.640 0.000 0.000 0.257 46 D C -2.219 174.138 176.300 0.096 0.000 1.148 46 D CA -2.669 51.415 54.000 0.141 0.000 0.902 46 D CB 1.820 42.785 40.800 0.275 0.000 1.062 46 D HN -0.090 nan 8.370 nan 0.000 0.518 47 P HA -0.110 nan 4.420 nan 0.000 0.222 47 P C 1.179 178.485 177.300 0.009 0.000 1.147 47 P CA 0.837 63.950 63.100 0.022 0.000 0.790 47 P CB 0.180 31.887 31.700 0.011 0.000 0.780 48 S N -1.516 114.203 115.700 0.031 0.000 2.561 48 S HA -0.018 4.452 4.470 0.000 0.000 0.225 48 S C 0.747 175.365 174.600 0.030 0.000 0.977 48 S CA -0.146 58.067 58.200 0.021 0.000 0.926 48 S CB -1.062 62.155 63.200 0.029 0.000 0.769 48 S HN -0.011 nan 8.310 nan 0.000 0.533 49 L N 3.238 124.492 121.223 0.052 0.000 2.385 49 L HA 0.422 4.762 4.340 0.000 0.000 0.281 49 L C -0.548 176.316 176.870 -0.011 0.000 1.106 49 L CA 0.209 55.098 54.840 0.081 0.000 0.856 49 L CB 0.493 42.623 42.059 0.118 0.000 1.186 49 L HN 0.096 nan 8.230 nan 0.000 0.453 50 S N 6.161 121.861 115.700 0.001 0.000 2.462 50 S HA 0.802 5.272 4.470 0.000 0.000 0.294 50 S C -0.763 173.831 174.600 -0.010 0.000 1.144 50 S CA -0.347 57.776 58.200 -0.129 0.000 1.088 50 S CB 0.643 63.806 63.200 -0.062 0.000 1.009 50 S HN 0.492 nan 8.310 nan 0.000 0.484 51 F N -0.432 119.506 119.950 -0.020 0.000 2.693 51 F HA 0.641 5.169 4.527 0.001 0.000 0.309 51 F C -0.684 175.101 175.800 -0.025 0.000 1.129 51 F CA -1.491 56.493 58.000 -0.027 0.000 0.948 51 F CB 1.021 39.990 39.000 -0.052 0.000 1.315 51 F HN 0.240 nan 8.300 nan 0.000 0.447 52 R N 1.943 122.558 120.500 0.192 0.000 2.457 52 R HA 0.769 5.109 4.340 0.000 0.000 0.284 52 R C -0.562 175.853 176.300 0.192 0.000 1.024 52 R CA -0.975 55.191 56.100 0.109 0.000 1.025 52 R CB 1.453 31.791 30.300 0.065 0.000 1.063 52 R HN 0.863 nan 8.270 nan 0.000 0.493 53 R N 0.163 120.737 120.500 0.124 0.000 2.687 53 R HA 0.274 4.615 4.340 0.000 0.000 0.265 53 R C -1.336 175.002 176.300 0.063 0.000 1.048 53 R CA -0.576 55.594 56.100 0.116 0.000 0.884 53 R CB 1.156 31.575 30.300 0.198 0.000 1.258 53 R HN 0.675 nan 8.270 nan 0.000 0.469 54 S N -0.092 115.634 115.700 0.044 0.000 5.084 54 S HA -0.004 4.466 4.470 0.000 0.000 0.156 54 S C 1.447 176.060 174.600 0.021 0.000 1.073 54 S CA 0.609 58.825 58.200 0.028 0.000 1.336 54 S CB -0.804 62.409 63.200 0.021 0.000 1.919 54 S HN 0.886 nan 8.310 nan 0.000 0.624 55 C N 5.061 124.370 119.300 0.015 0.000 2.448 55 C HA 0.388 4.848 4.460 0.000 0.000 0.280 55 C C 1.693 176.688 174.990 0.008 0.000 1.398 55 C CA 1.143 60.167 59.018 0.010 0.000 1.774 55 C CB -1.256 26.487 27.740 0.006 0.000 1.888 55 C HN 0.906 nan 8.230 nan 0.000 0.519 56 R N 2.574 123.080 120.500 0.009 0.000 3.741 56 R HA -0.267 4.073 4.340 0.000 0.000 0.292 56 R C 0.140 176.439 176.300 -0.003 0.000 1.176 56 R CA 2.257 58.359 56.100 0.004 0.000 0.794 56 R CB -2.940 27.366 30.300 0.009 0.000 1.213 56 R HN 0.948 nan 8.270 nan 0.000 0.494 57 E N -1.979 118.218 120.200 -0.004 0.000 2.862 57 E HA 0.306 4.657 4.350 0.000 0.000 0.204 57 E C 0.713 177.305 176.600 -0.013 0.000 0.966 57 E CA -0.193 56.203 56.400 -0.008 0.000 1.257 57 E CB 0.179 29.877 29.700 -0.004 0.000 1.053 57 E HN 0.552 nan 8.360 nan 0.000 0.487 58 G N 0.745 109.535 108.800 -0.016 0.000 2.160 58 G HA2 -0.275 3.686 3.960 0.000 0.000 0.244 58 G HA3 -0.275 3.686 3.960 0.000 0.000 0.244 58 G C 0.638 175.523 174.900 -0.025 0.000 1.022 58 G CA 0.474 45.560 45.100 -0.023 0.000 0.741 58 G HN 0.284 nan 8.290 nan 0.000 0.508 59 V N -0.798 119.104 119.914 -0.019 0.000 3.359 59 V HA 0.004 4.124 4.120 0.000 0.000 0.245 59 V C 2.725 178.810 176.094 -0.015 0.000 1.247 59 V CA 1.567 63.855 62.300 -0.020 0.000 1.145 59 V CB 0.211 32.027 31.823 -0.012 0.000 0.906 59 V HN 1.087 nan 8.190 nan 0.000 0.464 60 C N 0.707 120.003 119.300 -0.008 0.000 2.533 60 C HA 0.508 4.968 4.460 0.000 0.000 0.272 60 C C 2.051 177.040 174.990 -0.001 0.000 1.371 60 C CA 0.312 59.330 59.018 0.000 0.000 1.758 60 C CB -0.444 27.300 27.740 0.007 0.000 1.972 60 C HN 0.985 nan 8.230 nan 0.000 0.522 61 G N 0.997 109.790 108.800 -0.012 0.000 2.143 61 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 61 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 61 G C 0.916 175.804 174.900 -0.020 0.000 0.991 61 G CA 0.738 45.824 45.100 -0.023 0.000 0.689 61 G HN 0.583 nan 8.290 nan 0.000 0.522 62 S N 0.636 116.335 115.700 -0.003 0.000 2.357 62 S HA 0.003 4.474 4.470 0.000 0.000 0.221 62 S C 1.454 176.055 174.600 0.001 0.000 1.031 62 S CA 1.464 59.670 58.200 0.011 0.000 0.982 62 S CB -0.076 63.142 63.200 0.029 0.000 0.853 62 S HN 0.832 nan 8.310 nan 0.000 0.458 63 D N 1.090 121.486 120.400 -0.006 0.000 3.163 63 D HA 0.251 4.891 4.640 0.000 0.000 0.284 63 D C 0.270 176.543 176.300 -0.045 0.000 1.368 63 D CA -0.346 53.650 54.000 -0.007 0.000 0.895 63 D CB -0.455 40.346 40.800 0.003 0.000 1.061 63 D HN 0.160 nan 8.370 nan 0.000 0.496 64 G N 0.571 109.332 108.800 -0.065 0.000 2.378 64 G HA2 0.478 4.438 3.960 0.000 0.000 0.255 64 G HA3 0.478 4.438 3.960 0.000 0.000 0.255 64 G C -0.321 174.529 174.900 -0.083 0.000 1.270 64 G CA -0.229 44.819 45.100 -0.088 0.000 0.876 64 G HN 0.379 nan 8.290 nan 0.000 0.521 65 L N 1.257 122.433 121.223 -0.077 0.000 2.479 65 L HA 0.399 4.740 4.340 0.000 0.000 0.255 65 L C -0.252 176.580 176.870 -0.063 0.000 1.026 65 L CA -1.143 53.652 54.840 -0.075 0.000 0.842 65 L CB 2.383 44.398 42.059 -0.074 0.000 1.444 65 L HN 0.472 nan 8.230 nan 0.000 0.409 66 N N 2.076 120.738 118.700 -0.062 0.000 2.420 66 N HA 0.453 5.193 4.740 0.000 0.000 0.249 66 N C -1.534 173.963 175.510 -0.022 0.000 1.033 66 N CA -0.277 52.749 53.050 -0.039 0.000 0.944 66 N CB 0.795 39.255 38.487 -0.046 0.000 1.113 66 N HN 0.520 nan 8.380 nan 0.000 0.502 67 M N 2.819 122.412 119.600 -0.011 0.000 2.181 67 M HA 0.219 4.699 4.480 0.000 0.000 0.323 67 M C 0.073 176.379 176.300 0.011 0.000 1.004 67 M CA -0.620 54.682 55.300 0.003 0.000 0.941 67 M CB 1.107 33.705 32.600 -0.003 0.000 1.579 67 M HN 0.404 nan 8.290 nan 0.000 0.427 68 N N 2.493 121.206 118.700 0.022 0.000 2.710 68 N HA -0.192 4.548 4.740 0.000 0.000 0.249 68 N C 0.736 176.257 175.510 0.018 0.000 1.059 68 N CA 1.655 54.717 53.050 0.020 0.000 0.720 68 N CB -1.065 37.428 38.487 0.011 0.000 0.983 68 N HN 1.212 nan 8.380 nan 0.000 0.544 69 G N -1.548 107.264 108.800 0.020 0.000 2.199 69 G HA2 -0.344 3.617 3.960 0.000 0.000 0.254 69 G HA3 -0.344 3.617 3.960 0.000 0.000 0.254 69 G C 0.002 174.918 174.900 0.026 0.000 0.982 69 G CA 0.713 45.828 45.100 0.025 0.000 0.632 69 G HN 0.635 nan 8.290 nan 0.000 0.529 70 K N 0.486 120.895 120.400 0.015 0.000 2.378 70 K HA 0.471 4.791 4.320 0.000 0.000 0.252 70 K C -0.402 176.196 176.600 -0.003 0.000 0.931 70 K CA -0.900 55.394 56.287 0.011 0.000 0.794 70 K CB 0.665 33.169 32.500 0.006 0.000 1.181 70 K HN 0.079 nan 8.250 nan 0.000 0.425 71 N N 0.736 119.432 118.700 -0.006 0.000 2.444 71 N HA 0.431 5.172 4.740 0.000 0.000 0.255 71 N C 0.028 175.517 175.510 -0.036 0.000 1.255 71 N CA 0.314 53.347 53.050 -0.027 0.000 0.933 71 N CB 1.402 39.868 38.487 -0.034 0.000 1.143 71 N HN 0.842 nan 8.380 nan 0.000 0.453 72 G N -0.866 107.905 108.800 -0.048 0.000 2.320 72 G HA2 0.351 4.311 3.960 0.000 0.000 0.296 72 G HA3 0.351 4.311 3.960 0.000 0.000 0.296 72 G C -1.851 173.016 174.900 -0.055 0.000 1.306 72 G CA -0.827 44.244 45.100 -0.048 0.000 0.836 72 G HN 0.357 nan 8.290 nan 0.000 0.517 73 L N 0.815 122.008 121.223 -0.051 0.000 2.295 73 L HA 0.593 4.933 4.340 0.000 0.000 0.285 73 L C 1.732 178.571 176.870 -0.053 0.000 1.035 73 L CA -0.361 54.447 54.840 -0.052 0.000 0.806 73 L CB 1.769 43.800 42.059 -0.046 0.000 1.214 73 L HN 0.853 nan 8.230 nan 0.000 0.426 74 A N 1.846 124.626 122.820 -0.067 0.000 1.940 74 A HA -0.201 4.119 4.320 0.000 0.000 0.219 74 A C 2.165 179.709 177.584 -0.067 0.000 1.176 74 A CA 1.985 53.971 52.037 -0.085 0.000 0.631 74 A CB -0.895 18.019 19.000 -0.143 0.000 0.814 74 A HN 1.021 nan 8.150 nan 0.000 0.446 75 C N -0.963 118.306 119.300 -0.053 0.000 2.456 75 C HA 0.289 4.750 4.460 0.000 0.000 0.279 75 C C 1.846 176.818 174.990 -0.029 0.000 1.427 75 C CA 0.502 59.497 59.018 -0.038 0.000 1.778 75 C CB -1.495 26.230 27.740 -0.024 0.000 1.842 75 C HN 0.702 nan 8.230 nan 0.000 0.531 76 I N -1.660 118.892 120.570 -0.030 0.000 4.050 76 I HA 0.290 4.460 4.170 0.000 0.000 0.327 76 I C -0.347 175.756 176.117 -0.022 0.000 1.473 76 I CA -0.041 61.244 61.300 -0.024 0.000 1.124 76 I CB -0.257 37.729 38.000 -0.023 0.000 1.129 76 I HN -0.033 nan 8.210 nan 0.000 0.428 77 T N 5.267 119.806 114.554 -0.025 0.000 2.738 77 T HA 0.407 4.758 4.350 0.000 0.000 0.298 77 T C -2.518 172.175 174.700 -0.012 0.000 0.962 77 T CA -1.090 60.999 62.100 -0.019 0.000 0.972 77 T CB 0.942 69.798 68.868 -0.021 0.000 0.928 77 T HN 0.105 nan 8.240 nan 0.000 0.474 78 P HA 0.256 nan 4.420 nan 0.000 0.275 78 P C 1.041 178.345 177.300 0.006 0.000 1.228 78 P CA -0.668 62.431 63.100 -0.002 0.000 0.786 78 P CB 0.629 32.327 31.700 -0.003 0.000 0.927 79 I N 1.714 122.294 120.570 0.017 0.000 2.194 79 I HA -0.249 3.921 4.170 0.000 0.000 0.246 79 I C 2.155 178.272 176.117 0.001 0.000 1.093 79 I CA 2.358 63.673 61.300 0.025 0.000 1.355 79 I CB -1.788 36.237 38.000 0.041 0.000 1.046 79 I HN 0.413 nan 8.210 nan 0.000 0.413 80 S N 1.021 116.720 115.700 -0.003 0.000 2.469 80 S HA -0.052 4.418 4.470 0.000 0.000 0.238 80 S C 1.897 176.490 174.600 -0.012 0.000 0.998 80 S CA 0.893 59.087 58.200 -0.010 0.000 0.957 80 S CB -0.393 62.803 63.200 -0.007 0.000 0.764 80 S HN 0.412 nan 8.310 nan 0.000 0.514 81 A N 0.329 123.144 122.820 -0.009 0.000 2.275 81 A HA 0.556 4.876 4.320 0.000 0.000 0.212 81 A C 1.793 179.371 177.584 -0.011 0.000 1.201 81 A CA 0.080 52.111 52.037 -0.009 0.000 0.843 81 A CB -0.240 18.756 19.000 -0.008 0.000 0.873 81 A HN 0.565 nan 8.150 nan 0.000 0.492 82 L N -1.500 119.715 121.223 -0.013 0.000 2.749 82 L HA 0.221 4.561 4.340 0.000 0.000 0.242 82 L C 0.350 177.197 176.870 -0.038 0.000 1.103 82 L CA -0.274 54.556 54.840 -0.017 0.000 0.906 82 L CB 0.038 42.096 42.059 -0.002 0.000 1.228 82 L HN 0.171 nan 8.230 nan 0.000 0.517 83 N N 1.730 120.403 118.700 -0.046 0.000 2.458 83 N HA 0.203 4.944 4.740 0.000 0.000 0.270 83 N C -0.905 174.575 175.510 -0.051 0.000 1.102 83 N CA 0.333 53.343 53.050 -0.068 0.000 0.967 83 N CB 0.618 39.063 38.487 -0.069 0.000 1.078 83 N HN 0.095 nan 8.380 nan 0.000 0.471 84 Q N 3.051 122.818 119.800 -0.055 0.000 2.304 84 Q HA 0.434 4.774 4.340 0.000 0.000 0.270 84 Q C -2.345 173.631 176.000 -0.041 0.000 1.035 84 Q CA -1.869 53.910 55.803 -0.039 0.000 0.781 84 Q CB 1.988 30.708 28.738 -0.029 0.000 1.261 84 Q HN 0.471 nan 8.270 nan 0.000 0.444 85 P HA -0.145 nan 4.420 nan 0.000 0.259 85 P C 0.768 178.050 177.300 -0.029 0.000 1.155 85 P CA 1.556 64.638 63.100 -0.029 0.000 0.759 85 P CB 0.247 31.935 31.700 -0.021 0.000 0.753 86 G N 1.250 110.031 108.800 -0.031 0.000 2.200 86 G HA2 -0.319 3.641 3.960 0.000 0.000 0.268 86 G HA3 -0.319 3.641 3.960 0.000 0.000 0.268 86 G C 0.289 175.172 174.900 -0.028 0.000 0.986 86 G CA 0.736 45.820 45.100 -0.027 0.000 0.677 86 G HN 0.564 nan 8.290 nan 0.000 0.532 87 K N 0.116 120.494 120.400 -0.037 0.000 2.166 87 K HA 0.685 5.005 4.320 0.000 0.000 0.245 87 K C 0.444 177.010 176.600 -0.057 0.000 0.967 87 K CA -0.592 55.674 56.287 -0.035 0.000 0.863 87 K CB 0.938 33.421 32.500 -0.028 0.000 1.107 87 K HN 0.217 nan 8.250 nan 0.000 0.436 88 K N 1.322 121.695 120.400 -0.044 0.000 2.098 88 K HA 0.395 4.715 4.320 0.000 0.000 0.261 88 K C -0.277 176.282 176.600 -0.068 0.000 0.987 88 K CA -0.448 55.799 56.287 -0.065 0.000 0.916 88 K CB 0.873 33.368 32.500 -0.010 0.000 1.039 88 K HN 0.395 nan 8.250 nan 0.000 0.455 89 I N 2.622 123.111 120.570 -0.136 0.000 2.379 89 I HA 0.031 4.202 4.170 0.000 0.000 0.290 89 I C -0.530 175.638 176.117 0.084 0.000 1.063 89 I CA -0.501 60.764 61.300 -0.059 0.000 1.351 89 I CB 0.661 38.573 38.000 -0.147 0.000 1.410 89 I HN 0.159 nan 8.210 nan 0.000 0.505 90 V N 8.405 128.363 119.914 0.073 0.000 2.383 90 V HA 0.387 4.507 4.120 0.000 0.000 0.275 90 V C 0.107 176.256 176.094 0.092 0.000 1.036 90 V CA -0.349 62.008 62.300 0.096 0.000 0.889 90 V CB 1.119 32.983 31.823 0.069 0.000 0.985 90 V HN 0.461 nan 8.190 nan 0.000 0.459 91 I N 6.132 126.768 120.570 0.110 0.000 2.410 91 I HA 0.607 4.777 4.170 0.000 0.000 0.286 91 I C 0.095 176.255 176.117 0.072 0.000 1.009 91 I CA -0.327 61.011 61.300 0.063 0.000 1.111 91 I CB 1.511 39.531 38.000 0.032 0.000 1.262 91 I HN 0.547 nan 8.210 nan 0.000 0.443 92 R N 5.629 126.134 120.500 0.008 0.000 2.836 92 R HA 0.593 4.933 4.340 0.000 0.000 0.269 92 R C -2.783 173.402 176.300 -0.192 0.000 1.010 92 R CA -1.900 54.154 56.100 -0.076 0.000 0.930 92 R CB 1.800 32.065 30.300 -0.058 0.000 1.218 92 R HN 0.205 nan 8.270 nan 0.000 0.473 93 P HA 0.072 nan 4.420 nan 0.000 0.272 93 P C -0.385 176.783 177.300 -0.220 0.000 1.230 93 P CA -0.329 62.593 63.100 -0.296 0.000 0.788 93 P CB 0.442 31.893 31.700 -0.414 0.000 0.949 94 L N 2.917 124.049 121.223 -0.152 0.000 2.593 94 L HA -0.002 4.338 4.340 0.000 0.000 0.287 94 L C -1.846 174.956 176.870 -0.114 0.000 1.243 94 L CA -1.063 53.710 54.840 -0.112 0.000 0.890 94 L CB -0.718 41.271 42.059 -0.118 0.000 1.134 94 L HN 0.257 nan 8.230 nan 0.000 0.502 95 P HA 0.129 nan 4.420 nan 0.000 0.275 95 P C 0.727 177.948 177.300 -0.131 0.000 1.228 95 P CA 0.354 63.361 63.100 -0.156 0.000 0.786 95 P CB 1.082 32.697 31.700 -0.141 0.000 0.927 96 G N 0.898 109.522 108.800 -0.293 0.000 2.205 96 G HA2 -0.227 3.733 3.960 0.000 0.000 0.261 96 G HA3 -0.227 3.733 3.960 0.000 0.000 0.261 96 G C -0.120 174.763 174.900 -0.027 0.000 0.980 96 G CA -0.195 44.773 45.100 -0.220 0.000 0.632 96 G HN 0.439 nan 8.290 nan 0.000 0.533 97 L N 1.222 122.433 121.223 -0.020 0.000 2.360 97 L HA 0.510 4.851 4.340 0.000 0.000 0.271 97 L C -1.794 175.052 176.870 -0.039 0.000 1.057 97 L CA -2.282 52.559 54.840 0.002 0.000 0.803 97 L CB 1.185 43.248 42.059 0.005 0.000 1.207 97 L HN -0.127 nan 8.230 nan 0.000 0.445 98 P HA 0.050 nan 4.420 nan 0.000 0.268 98 P C -0.845 176.436 177.300 -0.031 0.000 1.205 98 P CA -0.230 62.853 63.100 -0.027 0.000 0.771 98 P CB 0.591 32.292 31.700 0.001 0.000 0.858 99 V N 4.856 124.741 119.914 -0.048 0.000 2.364 99 V HA 0.129 4.249 4.120 0.000 0.000 0.272 99 V C 1.673 177.812 176.094 0.075 0.000 1.036 99 V CA 0.042 62.334 62.300 -0.014 0.000 0.880 99 V CB 0.551 32.353 31.823 -0.036 0.000 0.991 99 V HN 0.521 nan 8.190 nan 0.000 0.460 100 I N 3.249 123.881 120.570 0.103 0.000 2.277 100 I HA 0.066 4.237 4.170 0.000 0.000 0.243 100 I C 1.140 177.394 176.117 0.229 0.000 1.094 100 I CA 0.920 62.307 61.300 0.145 0.000 1.393 100 I CB 0.099 38.156 38.000 0.095 0.000 1.078 100 I HN 0.631 nan 8.210 nan 0.000 0.417 101 R N 0.394 121.023 120.500 0.215 0.000 2.633 101 R HA 0.158 4.498 4.340 0.000 0.000 0.255 101 R C -0.615 175.817 176.300 0.220 0.000 1.106 101 R CA -0.353 55.881 56.100 0.224 0.000 0.959 101 R CB 0.740 31.103 30.300 0.105 0.000 1.259 101 R HN 0.058 nan 8.270 nan 0.000 0.453 102 D N 2.194 122.762 120.400 0.280 0.000 4.056 102 D HA -0.325 4.315 4.640 0.000 0.000 0.169 102 D C 0.672 177.132 176.300 0.266 0.000 0.744 102 D CA 2.504 56.677 54.000 0.289 0.000 1.006 102 D CB -0.529 40.387 40.800 0.194 0.000 0.448 102 D HN 0.563 nan 8.370 nan 0.000 0.412 103 L N 0.574 121.903 121.223 0.177 0.000 2.685 103 L HA 0.224 4.564 4.340 0.000 0.000 0.233 103 L C 0.076 176.978 176.870 0.052 0.000 1.173 103 L CA -0.181 54.714 54.840 0.090 0.000 0.961 103 L CB 0.516 42.637 42.059 0.102 0.000 1.217 103 L HN -0.044 nan 8.230 nan 0.000 0.478 104 V N 1.373 121.328 119.914 0.068 0.000 2.328 104 V HA 0.273 4.394 4.120 0.000 0.000 0.278 104 V C 0.245 176.355 176.094 0.026 0.000 1.021 104 V CA -0.758 61.569 62.300 0.046 0.000 0.838 104 V CB 1.636 33.491 31.823 0.054 0.000 0.999 104 V HN 0.059 nan 8.190 nan 0.000 0.447 105 V N 1.273 121.181 119.914 -0.010 0.000 2.713 105 V HA 0.634 4.754 4.120 0.000 0.000 0.307 105 V C -0.117 175.971 176.094 -0.010 0.000 1.052 105 V CA -0.783 61.501 62.300 -0.026 0.000 0.967 105 V CB 1.937 33.717 31.823 -0.071 0.000 1.019 105 V HN 0.727 nan 8.190 nan 0.000 0.459 106 D N 3.598 123.999 120.400 0.002 0.000 2.352 106 D HA 0.261 4.902 4.640 0.000 0.000 0.245 106 D C 0.657 176.949 176.300 -0.013 0.000 1.224 106 D CA -0.205 53.808 54.000 0.022 0.000 0.879 106 D CB 1.119 41.943 40.800 0.040 0.000 1.057 106 D HN 0.567 nan 8.370 nan 0.000 0.491 107 M N 2.758 122.322 119.600 -0.060 0.000 2.561 107 M HA 0.125 4.605 4.480 0.000 0.000 0.238 107 M C 1.894 178.037 176.300 -0.260 0.000 1.131 107 M CA -0.016 55.113 55.300 -0.286 0.000 1.046 107 M CB -0.099 32.107 32.600 -0.657 0.000 1.532 107 M HN 0.522 nan 8.290 nan 0.000 0.497 108 G N 1.215 110.034 108.800 0.031 0.000 2.703 108 G HA2 -0.350 3.610 3.960 0.000 0.000 0.222 108 G HA3 -0.350 3.610 3.960 0.000 0.000 0.222 108 G C 1.350 176.334 174.900 0.141 0.000 1.183 108 G CA 1.616 46.810 45.100 0.157 0.000 0.775 108 G HN 0.416 nan 8.290 nan 0.000 0.615 109 Q N -0.386 119.485 119.800 0.117 0.000 2.167 109 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 109 Q C 2.091 178.232 176.000 0.234 0.000 0.970 109 Q CA 1.248 57.139 55.803 0.146 0.000 0.855 109 Q CB -0.518 28.279 28.738 0.098 0.000 0.911 109 Q HN 0.498 nan 8.270 nan 0.000 0.438 110 F N -0.591 119.390 119.950 0.051 0.000 2.102 110 F HA -0.232 4.296 4.527 0.000 0.000 0.298 110 F C 1.203 177.022 175.800 0.031 0.000 1.105 110 F CA 1.496 59.498 58.000 0.003 0.000 1.239 110 F CB -0.273 38.580 39.000 -0.245 0.000 0.991 110 F HN 0.127 nan 8.300 nan 0.000 0.474 111 Y N 0.285 120.701 120.300 0.193 0.000 2.263 111 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 111 Y C 2.594 178.559 175.900 0.109 0.000 1.130 111 Y CA 0.523 58.693 58.100 0.116 0.000 1.179 111 Y CB -1.646 36.916 38.460 0.170 0.000 0.998 111 Y HN 0.152 nan 8.280 nan 0.000 0.532 112 A N 0.140 123.108 122.820 0.246 0.000 1.883 112 A HA -0.237 4.083 4.320 0.000 0.000 0.217 112 A C 2.177 179.818 177.584 0.095 0.000 1.186 112 A CA 1.773 53.901 52.037 0.152 0.000 0.624 112 A CB -0.598 18.473 19.000 0.119 0.000 0.822 112 A HN 0.314 nan 8.150 nan 0.000 0.444 113 Q N -1.576 118.267 119.800 0.071 0.000 2.135 113 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 113 Q C 1.893 177.894 176.000 0.001 0.000 0.981 113 Q CA 1.822 57.638 55.803 0.022 0.000 0.856 113 Q CB -0.787 27.972 28.738 0.035 0.000 0.902 113 Q HN 0.843 nan 8.270 nan 0.000 0.425 114 Y N 2.044 122.244 120.300 -0.165 0.000 2.145 114 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 114 Y C 1.876 177.737 175.900 -0.064 0.000 1.145 114 Y CA 1.851 59.866 58.100 -0.142 0.000 1.148 114 Y CB -0.040 38.339 38.460 -0.135 0.000 0.981 114 Y HN 0.209 nan 8.280 nan 0.000 0.507 115 E N -0.178 120.011 120.200 -0.018 0.000 2.150 115 E HA -0.197 4.154 4.350 0.000 0.000 0.193 115 E C 2.088 178.619 176.600 -0.116 0.000 0.985 115 E CA 1.080 57.421 56.400 -0.098 0.000 0.814 115 E CB -0.148 29.572 29.700 0.035 0.000 0.752 115 E HN 0.452 nan 8.360 nan 0.000 0.466 116 K N 0.721 121.082 120.400 -0.065 0.000 2.152 116 K HA -0.159 4.161 4.320 0.000 0.000 0.206 116 K C 1.859 178.394 176.600 -0.108 0.000 1.048 116 K CA 1.216 57.468 56.287 -0.059 0.000 0.933 116 K CB -0.161 32.325 32.500 -0.022 0.000 0.721 116 K HN 0.208 nan 8.250 nan 0.000 0.447 117 I N -1.352 119.121 120.570 -0.161 0.000 3.812 117 I HA 0.091 4.261 4.170 0.000 0.000 0.320 117 I C -0.800 175.121 176.117 -0.326 0.000 1.276 117 I CA -0.102 61.091 61.300 -0.179 0.000 1.164 117 I CB -0.361 37.569 38.000 -0.116 0.000 1.009 117 I HN -0.068 nan 8.210 nan 0.000 0.431 118 K N 0.957 121.082 120.400 -0.458 0.000 4.361 118 K HA -0.102 4.218 4.320 0.000 0.000 0.294 118 K C -2.234 173.572 176.600 -1.324 0.000 0.970 118 K CA 0.460 56.216 56.287 -0.885 0.000 0.913 118 K CB -1.222 30.886 32.500 -0.652 0.000 1.583 118 K HN 0.352 nan 8.250 nan 0.000 0.438 119 P HA 0.074 nan 4.420 nan 0.000 0.231 119 P C -1.276 175.454 177.300 -0.950 0.000 1.811 119 P CA 0.184 62.761 63.100 -0.871 0.000 1.051 119 P CB -0.426 30.838 31.700 -0.727 0.000 1.951 120 Y N -0.917 118.566 120.300 -1.363 0.000 2.604 120 Y HA 0.396 4.947 4.550 0.000 0.000 0.331 120 Y C -0.815 174.604 175.900 -0.801 0.000 1.158 120 Y CA -2.080 55.555 58.100 -0.776 0.000 1.056 120 Y CB 0.186 38.458 38.460 -0.315 0.000 1.330 120 Y HN -0.142 nan 8.280 nan 0.000 0.457 121 L N 3.094 124.286 121.223 -0.051 0.000 2.513 121 L HA 0.297 4.638 4.340 0.000 0.000 0.272 121 L C -0.845 176.026 176.870 0.002 0.000 1.187 121 L CA 0.421 55.287 54.840 0.043 0.000 0.895 121 L CB 0.013 42.158 42.059 0.145 0.000 1.147 121 L HN 0.654 nan 8.230 nan 0.000 0.483 122 L N 6.284 127.487 121.223 -0.035 0.000 2.294 122 L HA 0.467 4.808 4.340 0.000 0.000 0.283 122 L C -0.250 176.616 176.870 -0.007 0.000 1.015 122 L CA -0.320 54.515 54.840 -0.008 0.000 0.831 122 L CB 1.038 43.078 42.059 -0.032 0.000 1.217 122 L HN 0.636 nan 8.230 nan 0.000 0.420 123 N N 2.278 120.983 118.700 0.008 0.000 2.399 123 N HA 0.101 4.841 4.740 0.000 0.000 0.284 123 N C 0.257 175.780 175.510 0.022 0.000 1.025 123 N CA -0.445 52.609 53.050 0.006 0.000 0.885 123 N CB 1.668 40.166 38.487 0.018 0.000 1.339 123 N HN 0.627 nan 8.380 nan 0.000 0.487 124 N N 3.149 121.858 118.700 0.015 0.000 2.550 124 N HA 0.054 4.794 4.740 0.000 0.000 0.186 124 N C 1.199 176.723 175.510 0.024 0.000 1.110 124 N CA 1.165 54.225 53.050 0.016 0.000 0.912 124 N CB -0.036 38.457 38.487 0.009 0.000 0.968 124 N HN 0.793 nan 8.380 nan 0.000 0.448 125 G N -1.180 107.645 108.800 0.042 0.000 2.217 125 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 125 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 125 G C -0.262 174.661 174.900 0.039 0.000 0.990 125 G CA 0.168 45.295 45.100 0.044 0.000 0.627 125 G HN 0.510 nan 8.290 nan 0.000 0.522 126 Q N 0.620 120.439 119.800 0.033 0.000 2.352 126 Q HA 0.408 4.748 4.340 0.000 0.000 0.260 126 Q C 0.449 176.470 176.000 0.035 0.000 0.976 126 Q CA 0.041 55.860 55.803 0.026 0.000 0.881 126 Q CB 0.296 29.045 28.738 0.018 0.000 1.235 126 Q HN 0.418 nan 8.270 nan 0.000 0.419 127 N N 0.322 119.038 118.700 0.027 0.000 2.746 127 N HA -0.101 4.639 4.740 0.000 0.000 0.250 127 N C -2.500 173.036 175.510 0.042 0.000 1.055 127 N CA 0.302 53.370 53.050 0.029 0.000 0.699 127 N CB -1.399 37.106 38.487 0.031 0.000 0.919 127 N HN 0.510 nan 8.380 nan 0.000 0.548 128 P HA 0.236 nan 4.420 nan 0.000 0.269 128 P C -2.022 175.270 177.300 -0.013 0.000 1.209 128 P CA -0.548 62.560 63.100 0.013 0.000 0.776 128 P CB 0.135 31.829 31.700 -0.010 0.000 0.876 129 P HA 0.186 nan 4.420 nan 0.000 0.276 129 P C 0.489 177.747 177.300 -0.071 0.000 1.252 129 P CA -0.442 62.620 63.100 -0.063 0.000 0.802 129 P CB 0.601 32.228 31.700 -0.121 0.000 1.035 130 A N 1.852 124.644 122.820 -0.047 0.000 1.969 130 A HA -0.109 4.211 4.320 0.000 0.000 0.218 130 A C 1.583 179.135 177.584 -0.054 0.000 1.169 130 A CA 1.317 53.329 52.037 -0.042 0.000 0.635 130 A CB -0.384 18.600 19.000 -0.027 0.000 0.810 130 A HN 0.618 nan 8.150 nan 0.000 0.445 131 R N -1.453 119.006 120.500 -0.068 0.000 2.820 131 R HA 0.202 4.543 4.340 0.000 0.000 0.096 131 R C -0.533 175.702 176.300 -0.107 0.000 0.813 131 R CA -0.218 55.839 56.100 -0.071 0.000 0.636 131 R CB -0.009 30.265 30.300 -0.044 0.000 0.540 131 R HN 0.391 nan 8.270 nan 0.000 0.343 132 E N 3.451 123.603 120.200 -0.078 0.000 2.383 132 E HA 0.039 4.389 4.350 0.000 0.000 0.264 132 E C -0.731 175.819 176.600 -0.084 0.000 1.050 132 E CA -0.087 56.261 56.400 -0.087 0.000 0.896 132 E CB 0.382 30.067 29.700 -0.026 0.000 0.982 132 E HN 0.306 nan 8.360 nan 0.000 0.424 133 H N 1.995 121.059 119.070 -0.010 0.000 3.140 133 H HA -0.018 4.538 4.556 0.000 0.000 0.316 133 H C 0.082 175.400 175.328 -0.016 0.000 0.986 133 H CA 0.452 56.494 56.048 -0.011 0.000 1.397 133 H CB 0.099 29.855 29.762 -0.010 0.000 1.377 133 H HN 0.327 nan 8.280 nan 0.000 0.585 134 L N 3.965 125.250 121.223 0.103 0.000 2.313 134 L HA 0.149 4.490 4.340 0.000 0.000 0.282 134 L C 0.742 177.634 176.870 0.037 0.000 1.092 134 L CA 0.241 55.110 54.840 0.048 0.000 0.831 134 L CB 0.404 42.479 42.059 0.028 0.000 1.159 134 L HN 0.476 nan 8.230 nan 0.000 0.442 135 Q N 4.145 123.954 119.800 0.016 0.000 2.320 135 Q HA 0.375 4.716 4.340 0.000 0.000 0.268 135 Q C -0.710 175.279 176.000 -0.017 0.000 1.023 135 Q CA -0.904 54.894 55.803 -0.009 0.000 0.744 135 Q CB 1.427 30.151 28.738 -0.023 0.000 1.246 135 Q HN 0.479 nan 8.270 nan 0.000 0.462 136 M N 4.000 123.589 119.600 -0.018 0.000 2.232 136 M HA 0.123 4.604 4.480 0.000 0.000 0.321 136 M C -1.715 174.570 176.300 -0.025 0.000 1.101 136 M CA -1.927 53.362 55.300 -0.018 0.000 1.181 136 M CB -0.436 32.155 32.600 -0.015 0.000 1.432 136 M HN 0.446 nan 8.290 nan 0.000 0.457 137 P HA -0.207 nan 4.420 nan 0.000 0.216 137 P C 1.265 178.550 177.300 -0.025 0.000 1.153 137 P CA 1.531 64.617 63.100 -0.024 0.000 0.858 137 P CB 0.014 31.705 31.700 -0.016 0.000 0.789 138 E N -0.057 120.130 120.200 -0.022 0.000 2.085 138 E HA -0.263 4.087 4.350 0.000 0.000 0.194 138 E C 1.935 178.515 176.600 -0.034 0.000 0.994 138 E CA 1.356 57.742 56.400 -0.023 0.000 0.801 138 E CB -0.395 29.294 29.700 -0.018 0.000 0.743 138 E HN 0.288 nan 8.360 nan 0.000 0.453 139 Q N -0.422 119.354 119.800 -0.040 0.000 2.123 139 Q HA -0.118 4.222 4.340 0.000 0.000 0.199 139 Q C 2.231 178.189 176.000 -0.069 0.000 0.966 139 Q CA 1.210 56.980 55.803 -0.055 0.000 0.845 139 Q CB -0.072 28.634 28.738 -0.053 0.000 0.907 139 Q HN 0.043 nan 8.270 nan 0.000 0.439 140 R N 1.652 122.114 120.500 -0.064 0.000 2.092 140 R HA -0.120 4.220 4.340 0.000 0.000 0.231 140 R C 1.479 177.735 176.300 -0.073 0.000 1.119 140 R CA 1.575 57.626 56.100 -0.081 0.000 0.970 140 R CB -0.158 30.096 30.300 -0.077 0.000 0.864 140 R HN 0.265 nan 8.270 nan 0.000 0.440 141 E N 0.370 120.542 120.200 -0.046 0.000 2.118 141 E HA -0.186 4.164 4.350 0.000 0.000 0.195 141 E C 1.566 178.151 176.600 -0.024 0.000 0.992 141 E CA 1.406 57.792 56.400 -0.023 0.000 0.804 141 E CB -0.016 29.677 29.700 -0.012 0.000 0.741 141 E HN 0.329 nan 8.360 nan 0.000 0.458 142 K N 0.242 120.610 120.400 -0.052 0.000 2.442 142 K HA -0.139 4.182 4.320 0.000 0.000 0.200 142 K C 1.756 178.305 176.600 -0.085 0.000 1.045 142 K CA 0.710 56.952 56.287 -0.075 0.000 0.937 142 K CB -0.003 32.426 32.500 -0.118 0.000 0.757 142 K HN 0.259 nan 8.250 nan 0.000 0.474 143 L N 0.453 121.634 121.223 -0.070 0.000 2.477 143 L HA 0.044 4.384 4.340 0.000 0.000 0.220 143 L C 0.157 177.095 176.870 0.113 0.000 1.106 143 L CA -0.038 54.774 54.840 -0.046 0.000 0.851 143 L CB -0.027 41.957 42.059 -0.125 0.000 0.994 143 L HN 0.016 nan 8.230 nan 0.000 0.462 144 D N 1.056 121.521 120.400 0.108 0.000 2.425 144 D HA 0.245 4.886 4.640 0.000 0.000 0.247 144 D C 1.193 177.556 176.300 0.106 0.000 1.147 144 D CA 1.343 55.444 54.000 0.169 0.000 0.879 144 D CB 1.313 42.178 40.800 0.107 0.000 1.179 144 D HN 0.287 nan 8.370 nan 0.000 0.456 145 G N 1.730 110.571 108.800 0.068 0.000 2.195 145 G HA2 -0.269 3.692 3.960 0.000 0.000 0.246 145 G HA3 -0.269 3.692 3.960 0.000 0.000 0.246 145 G C 0.898 175.814 174.900 0.027 0.000 0.984 145 G CA 0.395 45.511 45.100 0.027 0.000 0.633 145 G HN 0.492 nan 8.290 nan 0.000 0.525 146 L N -1.264 119.991 121.223 0.053 0.000 2.515 146 L HA 0.257 4.597 4.340 0.000 0.000 0.202 146 L C 2.322 179.200 176.870 0.014 0.000 1.056 146 L CA 0.808 55.674 54.840 0.044 0.000 0.847 146 L CB -0.545 41.538 42.059 0.040 0.000 1.131 146 L HN 0.338 nan 8.230 nan 0.000 0.484 147 Y N 0.464 120.725 120.300 -0.066 0.000 2.544 147 Y HA 0.110 4.660 4.550 0.000 0.000 0.286 147 Y C 1.607 177.489 175.900 -0.029 0.000 1.141 147 Y CA 0.276 58.334 58.100 -0.070 0.000 1.299 147 Y CB -0.525 37.881 38.460 -0.090 0.000 1.030 147 Y HN 0.066 nan 8.280 nan 0.000 0.543 148 E N 0.487 120.266 120.200 -0.703 0.000 2.511 148 E HA 0.005 4.355 4.350 0.000 0.000 0.196 148 E C 0.419 176.866 176.600 -0.255 0.000 1.066 148 E CA 0.142 56.178 56.400 -0.608 0.000 0.871 148 E CB -0.337 29.067 29.700 -0.493 0.000 0.863 148 E HN 0.458 nan 8.360 nan 0.000 0.520 149 C N 1.406 120.614 119.300 -0.152 0.000 2.648 149 C HA 0.119 4.579 4.460 0.000 0.000 0.419 149 C C 1.641 176.598 174.990 -0.055 0.000 1.352 149 C CA -0.557 58.416 59.018 -0.075 0.000 1.816 149 C CB -0.834 26.889 27.740 -0.028 0.000 2.598 149 C HN 0.619 nan 8.230 nan 0.000 0.598 150 I N 4.253 124.796 120.570 -0.045 0.000 3.861 150 I HA 0.266 4.437 4.170 0.000 0.000 0.329 150 I C 0.596 176.711 176.117 -0.004 0.000 1.321 150 I CA -0.070 61.212 61.300 -0.029 0.000 1.126 150 I CB -0.437 37.541 38.000 -0.036 0.000 1.018 150 I HN 0.782 nan 8.210 nan 0.000 0.407 151 L N 1.250 122.484 121.223 0.018 0.000 3.660 151 L HA -0.261 4.079 4.340 0.000 0.000 0.440 151 L C 1.533 178.419 176.870 0.027 0.000 1.262 151 L CA 0.296 55.211 54.840 0.125 0.000 0.837 151 L CB -2.232 39.901 42.059 0.124 0.000 1.689 151 L HN 0.812 nan 8.230 nan 0.000 0.890 152 C N -2.467 116.780 119.300 -0.089 0.000 2.594 152 C HA 0.653 5.113 4.460 0.000 0.000 0.265 152 C C 2.118 176.865 174.990 -0.405 0.000 1.351 152 C CA 0.293 59.199 59.018 -0.187 0.000 1.744 152 C CB 0.228 27.894 27.740 -0.123 0.000 1.890 152 C HN 1.499 nan 8.230 nan 0.000 0.551 153 A N -0.851 121.611 122.820 -0.596 0.000 3.153 153 A HA -0.294 4.026 4.320 0.000 0.000 0.265 153 A C 1.485 178.816 177.584 -0.422 0.000 1.212 153 A CA 1.151 52.627 52.037 -0.934 0.000 1.018 153 A CB -2.683 15.389 19.000 -1.547 0.000 1.130 153 A HN 0.822 nan 8.150 nan 0.000 0.873 154 C N -0.599 118.547 119.300 -0.256 0.000 2.401 154 C HA -0.269 4.192 4.460 0.000 0.000 0.276 154 C C 2.984 177.896 174.990 -0.131 0.000 1.233 154 C CA 1.737 60.661 59.018 -0.158 0.000 1.753 154 C CB -1.917 25.756 27.740 -0.111 0.000 2.029 154 C HN 1.209 nan 8.230 nan 0.000 0.478 155 C N -0.043 119.181 119.300 -0.127 0.000 2.473 155 C HA -0.040 4.421 4.460 0.000 0.000 0.279 155 C C 2.842 177.736 174.990 -0.160 0.000 1.250 155 C CA 1.341 60.292 59.018 -0.111 0.000 1.713 155 C CB -1.545 26.147 27.740 -0.080 0.000 2.066 155 C HN 0.544 nan 8.230 nan 0.000 0.474 156 S N 1.828 117.397 115.700 -0.218 0.000 2.370 156 S HA -0.150 4.320 4.470 0.000 0.000 0.226 156 S C 1.936 176.346 174.600 -0.315 0.000 1.033 156 S CA 2.189 60.120 58.200 -0.448 0.000 1.011 156 S CB -0.966 61.737 63.200 -0.829 0.000 0.852 156 S HN 0.919 nan 8.310 nan 0.000 0.457 157 T N 0.011 114.479 114.554 -0.143 0.000 3.160 157 T HA 0.075 4.425 4.350 0.000 0.000 0.257 157 T C 1.371 176.257 174.700 0.311 0.000 1.147 157 T CA 0.877 63.081 62.100 0.174 0.000 1.064 157 T CB -0.216 68.696 68.868 0.074 0.000 0.949 157 T HN 0.408 nan 8.240 nan 0.000 0.526 158 S N -0.732 114.980 115.700 0.020 0.000 2.559 158 S HA 0.239 4.710 4.470 0.000 0.000 0.226 158 S C 0.563 174.900 174.600 -0.438 0.000 1.000 158 S CA -0.650 57.535 58.200 -0.025 0.000 0.948 158 S CB -0.567 62.627 63.200 -0.010 0.000 0.870 158 S HN 0.569 nan 8.310 nan 0.000 0.497 159 C N 3.306 122.257 119.300 -0.582 0.000 2.265 159 C HA 0.653 5.113 4.460 0.000 0.000 0.332 159 C C -1.349 172.948 174.990 -1.155 0.000 1.248 159 C CA -1.920 56.721 59.018 -0.628 0.000 1.727 159 C CB 0.816 28.429 27.740 -0.212 0.000 2.348 159 C HN 0.307 nan 8.230 nan 0.000 0.519 160 P HA -0.106 nan 4.420 nan 0.000 0.215 160 P C 1.813 178.563 177.300 -0.917 0.000 1.153 160 P CA 1.600 63.966 63.100 -1.223 0.000 0.853 160 P CB 0.135 31.525 31.700 -0.516 0.000 0.788 161 S N -1.281 114.155 115.700 -0.440 0.000 2.370 161 S HA -0.191 4.279 4.470 0.000 0.000 0.226 161 S C 1.645 176.253 174.600 0.012 0.000 1.033 161 S CA 1.144 59.201 58.200 -0.237 0.000 1.011 161 S CB -1.227 61.661 63.200 -0.520 0.000 0.852 161 S HN 0.106 nan 8.310 nan 0.000 0.457 162 F N 1.271 121.225 119.950 0.005 0.000 2.171 162 F HA -0.125 4.402 4.527 0.000 0.000 0.300 162 F C 1.814 177.658 175.800 0.073 0.000 1.090 162 F CA 1.232 59.325 58.000 0.155 0.000 1.293 162 F CB -0.271 38.770 39.000 0.068 0.000 1.013 162 F HN 0.262 nan 8.300 nan 0.000 0.486 163 W N -0.384 120.785 121.300 -0.218 0.000 2.358 163 W HA -0.175 4.485 4.660 0.000 0.000 0.303 163 W C 2.212 178.606 176.519 -0.208 0.000 1.208 163 W CA 0.783 57.885 57.345 -0.405 0.000 1.274 163 W CB -1.853 27.090 29.460 -0.863 0.000 1.138 163 W HN 0.208 nan 8.180 nan 0.000 0.515 164 W N -0.613 120.833 121.300 0.242 0.000 2.518 164 W HA -0.010 4.650 4.660 0.000 0.000 0.273 164 W C 0.764 177.328 176.519 0.075 0.000 1.247 164 W CA 0.297 57.727 57.345 0.140 0.000 1.288 164 W CB -0.393 29.142 29.460 0.125 0.000 1.107 164 W HN -0.280 nan 8.180 nan 0.000 0.586 165 N N 0.138 118.972 118.700 0.223 0.000 2.687 165 N HA 0.090 4.830 4.740 0.000 0.000 0.275 165 N C -2.326 173.158 175.510 -0.042 0.000 1.789 165 N CA -0.626 52.495 53.050 0.117 0.000 0.806 165 N CB 0.903 39.527 38.487 0.228 0.000 1.256 165 N HN -0.092 nan 8.380 nan 0.000 0.500 166 P HA -0.061 nan 4.420 nan 0.000 0.230 166 P C 0.498 177.617 177.300 -0.302 0.000 1.158 166 P CA 1.145 63.838 63.100 -0.679 0.000 0.769 166 P CB 0.311 31.590 31.700 -0.703 0.000 0.807 167 D N -1.214 119.106 120.400 -0.133 0.000 2.369 167 D HA 0.029 4.670 4.640 0.000 0.000 0.211 167 D C 1.352 177.629 176.300 -0.039 0.000 1.077 167 D CA 0.270 54.231 54.000 -0.064 0.000 0.842 167 D CB 0.070 40.835 40.800 -0.058 0.000 0.947 167 D HN 0.167 nan 8.370 nan 0.000 0.509 168 K N -0.966 119.425 120.400 -0.015 0.000 2.424 168 K HA 0.132 4.452 4.320 0.000 0.000 0.200 168 K C 0.025 176.771 176.600 0.243 0.000 1.279 168 K CA -0.448 55.846 56.287 0.013 0.000 0.918 168 K CB 0.767 33.098 32.500 -0.281 0.000 1.287 168 K HN -0.039 nan 8.250 nan 0.000 0.502 169 F N 2.701 122.732 119.950 0.136 0.000 2.456 169 F HA 0.079 4.607 4.527 0.000 0.000 0.358 169 F C 1.171 177.088 175.800 0.195 0.000 1.095 169 F CA -0.904 57.214 58.000 0.196 0.000 1.216 169 F CB 0.481 39.607 39.000 0.210 0.000 1.125 169 F HN -0.099 nan 8.300 nan 0.000 0.549 170 I N 4.250 124.618 120.570 -0.336 0.000 2.361 170 I HA 0.005 4.175 4.170 0.000 0.000 0.251 170 I C 1.455 177.257 176.117 -0.525 0.000 1.133 170 I CA 1.505 62.603 61.300 -0.336 0.000 1.413 170 I CB -1.963 35.894 38.000 -0.237 0.000 1.073 170 I HN 0.784 nan 8.210 nan 0.000 0.424 171 G N 0.850 108.807 108.800 -1.405 0.000 2.730 171 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 171 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 171 G C -1.849 172.743 174.900 -0.513 0.000 1.343 171 G CA -0.255 44.313 45.100 -0.886 0.000 0.826 171 G HN 0.032 nan 8.290 nan 0.000 0.582 172 P HA -0.117 nan 4.420 nan 0.000 0.214 172 P C 2.232 179.459 177.300 -0.123 0.000 1.163 172 P CA 3.014 66.033 63.100 -0.134 0.000 0.883 172 P CB -0.219 31.431 31.700 -0.083 0.000 0.788 173 A N 0.310 123.061 122.820 -0.115 0.000 1.873 173 A HA -0.145 4.175 4.320 0.000 0.000 0.218 173 A C 2.658 180.185 177.584 -0.095 0.000 1.193 173 A CA 2.546 54.548 52.037 -0.059 0.000 0.629 173 A CB -2.024 17.020 19.000 0.073 0.000 0.826 173 A HN 0.305 nan 8.150 nan 0.000 0.447 174 G N -0.409 108.276 108.800 -0.191 0.000 2.440 174 G HA2 -0.177 3.784 3.960 0.000 0.000 0.218 174 G HA3 -0.177 3.784 3.960 0.000 0.000 0.218 174 G C 1.562 176.437 174.900 -0.041 0.000 1.154 174 G CA 1.097 46.142 45.100 -0.091 0.000 0.767 174 G HN 0.444 nan 8.290 nan 0.000 0.552 175 L N -0.351 120.815 121.223 -0.095 0.000 2.093 175 L HA 0.047 4.387 4.340 0.000 0.000 0.208 175 L C 2.692 179.580 176.870 0.030 0.000 1.085 175 L CA 0.349 55.161 54.840 -0.047 0.000 0.755 175 L CB -0.393 41.614 42.059 -0.087 0.000 0.904 175 L HN 0.228 nan 8.230 nan 0.000 0.435 176 L N 0.267 121.505 121.223 0.024 0.000 2.012 176 L HA -0.231 4.109 4.340 0.000 0.000 0.210 176 L C 2.685 179.621 176.870 0.110 0.000 1.073 176 L CA 1.978 56.863 54.840 0.075 0.000 0.748 176 L CB -0.454 41.630 42.059 0.041 0.000 0.891 176 L HN 0.175 nan 8.230 nan 0.000 0.431 177 A N -0.474 122.412 122.820 0.109 0.000 1.877 177 A HA -0.159 4.162 4.320 0.000 0.000 0.216 177 A C 2.477 180.152 177.584 0.152 0.000 1.186 177 A CA 1.925 54.053 52.037 0.152 0.000 0.620 177 A CB -1.295 17.893 19.000 0.313 0.000 0.822 177 A HN 0.602 nan 8.150 nan 0.000 0.443 178 A N -1.483 121.417 122.820 0.134 0.000 1.892 178 A HA -0.207 4.113 4.320 0.000 0.000 0.218 178 A C 2.179 179.867 177.584 0.173 0.000 1.188 178 A CA 1.941 54.059 52.037 0.135 0.000 0.631 178 A CB -0.913 18.129 19.000 0.070 0.000 0.822 178 A HN 0.712 nan 8.150 nan 0.000 0.447 179 Y N 1.028 121.341 120.300 0.021 0.000 2.224 179 Y HA -0.231 4.320 4.550 0.000 0.000 0.289 179 Y C 2.467 178.348 175.900 -0.032 0.000 1.146 179 Y CA 2.004 60.108 58.100 0.007 0.000 1.182 179 Y CB -0.466 38.004 38.460 0.017 0.000 0.983 179 Y HN 0.461 nan 8.280 nan 0.000 0.524 180 R N -0.727 119.696 120.500 -0.128 0.000 2.170 180 R HA -0.197 4.144 4.340 0.000 0.000 0.242 180 R C 1.283 177.289 176.300 -0.490 0.000 1.145 180 R CA 2.229 58.124 56.100 -0.341 0.000 0.984 180 R CB -1.072 29.021 30.300 -0.345 0.000 0.869 180 R HN 0.305 nan 8.270 nan 0.000 0.455 181 F N -0.298 119.580 119.950 -0.120 0.000 2.505 181 F HA 0.251 4.779 4.527 0.001 0.000 0.289 181 F C 1.819 177.534 175.800 -0.143 0.000 1.101 181 F CA 0.163 58.089 58.000 -0.125 0.000 1.446 181 F CB -0.151 38.776 39.000 -0.122 0.000 1.123 181 F HN -0.105 nan 8.300 nan 0.000 0.564 182 L N 0.241 121.473 121.223 0.015 0.000 2.079 182 L HA -0.192 4.148 4.340 0.000 0.000 0.210 182 L C 1.733 178.518 176.870 -0.142 0.000 1.081 182 L CA 1.281 56.108 54.840 -0.022 0.000 0.752 182 L CB -0.521 41.586 42.059 0.080 0.000 0.896 182 L HN 0.204 nan 8.230 nan 0.000 0.433 183 I N -4.456 115.899 120.570 -0.358 0.000 3.928 183 I HA 0.180 4.350 4.170 0.000 0.000 0.335 183 I C 0.407 176.380 176.117 -0.240 0.000 1.325 183 I CA -0.416 60.682 61.300 -0.338 0.000 1.107 183 I CB -0.477 37.205 38.000 -0.531 0.000 1.014 183 I HN -0.099 nan 8.210 nan 0.000 0.400 184 D N 1.863 122.149 120.400 -0.191 0.000 2.346 184 D HA 0.021 4.661 4.640 0.000 0.000 0.260 184 D C 1.560 177.797 176.300 -0.105 0.000 1.252 184 D CA 0.720 54.634 54.000 -0.144 0.000 0.895 184 D CB 1.257 41.990 40.800 -0.112 0.000 1.097 184 D HN 0.362 nan 8.370 nan 0.000 0.489 185 S N 4.228 119.864 115.700 -0.106 0.000 2.423 185 S HA -0.252 4.219 4.470 0.000 0.000 0.238 185 S C 1.520 176.053 174.600 -0.111 0.000 1.028 185 S CA 0.923 59.068 58.200 -0.091 0.000 1.000 185 S CB -0.115 63.039 63.200 -0.076 0.000 0.797 185 S HN 0.576 nan 8.310 nan 0.000 0.487 186 R N 1.092 121.506 120.500 -0.143 0.000 2.297 186 R HA 0.250 4.590 4.340 0.000 0.000 0.197 186 R C 0.278 176.461 176.300 -0.195 0.000 0.943 186 R CA 0.457 56.400 56.100 -0.262 0.000 1.038 186 R CB -0.081 30.005 30.300 -0.356 0.000 0.957 186 R HN 0.493 nan 8.270 nan 0.000 0.484 187 D N 0.882 121.232 120.400 -0.085 0.000 2.280 187 D HA 0.013 4.654 4.640 0.000 0.000 0.243 187 D C 0.379 176.656 176.300 -0.037 0.000 1.129 187 D CA 0.169 54.151 54.000 -0.030 0.000 0.848 187 D CB 1.489 42.317 40.800 0.047 0.000 1.107 187 D HN 0.092 nan 8.370 nan 0.000 0.471 188 T N 0.426 114.959 114.554 -0.034 0.000 3.092 188 T HA 0.135 4.485 4.350 0.000 0.000 0.258 188 T C 0.519 175.210 174.700 -0.015 0.000 1.031 188 T CA -0.299 61.785 62.100 -0.025 0.000 0.925 188 T CB 0.379 69.235 68.868 -0.020 0.000 1.036 188 T HN 0.227 nan 8.240 nan 0.000 0.544 189 E N 1.447 121.638 120.200 -0.016 0.000 2.496 189 E HA 0.202 4.552 4.350 0.000 0.000 0.202 189 E C 1.091 177.685 176.600 -0.009 0.000 1.021 189 E CA -0.084 56.307 56.400 -0.014 0.000 1.015 189 E CB 0.093 29.778 29.700 -0.025 0.000 1.102 189 E HN 0.468 nan 8.360 nan 0.000 0.452 190 T N 0.851 115.403 114.554 -0.003 0.000 2.684 190 T HA -0.166 4.184 4.350 0.000 0.000 0.267 190 T C 1.216 175.925 174.700 0.015 0.000 1.036 190 T CA 1.477 63.581 62.100 0.008 0.000 1.148 190 T CB 0.024 68.897 68.868 0.007 0.000 0.863 190 T HN 0.142 nan 8.240 nan 0.000 0.436 191 D N 0.681 121.088 120.400 0.013 0.000 2.097 191 D HA -0.054 4.586 4.640 0.000 0.000 0.195 191 D C 2.412 178.722 176.300 0.016 0.000 0.989 191 D CA 1.086 55.097 54.000 0.018 0.000 0.827 191 D CB -0.601 40.209 40.800 0.016 0.000 0.966 191 D HN 0.291 nan 8.370 nan 0.000 0.456 192 S N -0.043 115.662 115.700 0.008 0.000 2.368 192 S HA -0.151 4.320 4.470 0.000 0.000 0.225 192 S C 1.921 176.522 174.600 0.001 0.000 1.030 192 S CA 0.980 59.182 58.200 0.005 0.000 0.999 192 S CB 0.063 63.262 63.200 -0.003 0.000 0.844 192 S HN 0.147 nan 8.310 nan 0.000 0.459 193 R N 0.331 120.828 120.500 -0.005 0.000 2.073 193 R HA 0.000 4.340 4.340 0.000 0.000 0.234 193 R C 2.346 178.654 176.300 0.013 0.000 1.134 193 R CA 1.640 57.734 56.100 -0.010 0.000 0.952 193 R CB -0.533 29.759 30.300 -0.014 0.000 0.850 193 R HN 0.412 nan 8.270 nan 0.000 0.433 194 L N 0.666 121.906 121.223 0.028 0.000 2.131 194 L HA -0.193 4.147 4.340 0.000 0.000 0.210 194 L C 1.519 178.418 176.870 0.050 0.000 1.092 194 L CA 1.011 55.878 54.840 0.044 0.000 0.759 194 L CB -0.418 41.672 42.059 0.052 0.000 0.903 194 L HN 0.158 nan 8.230 nan 0.000 0.435 195 D N 0.131 120.555 120.400 0.039 0.000 2.219 195 D HA -0.103 4.538 4.640 0.000 0.000 0.205 195 D C 2.057 178.385 176.300 0.046 0.000 0.970 195 D CA 1.296 55.322 54.000 0.043 0.000 0.851 195 D CB -0.177 40.642 40.800 0.032 0.000 0.943 195 D HN 0.309 nan 8.370 nan 0.000 0.488 196 G N -0.340 108.481 108.800 0.035 0.000 2.920 196 G HA2 0.035 3.995 3.960 0.000 0.000 0.208 196 G HA3 0.035 3.995 3.960 0.000 0.000 0.208 196 G C 1.022 175.953 174.900 0.052 0.000 1.159 196 G CA -0.039 45.083 45.100 0.036 0.000 0.784 196 G HN 0.250 nan 8.290 nan 0.000 0.535 197 L N 0.144 121.405 121.223 0.063 0.000 3.014 197 L HA 0.254 4.594 4.340 0.000 0.000 0.263 197 L C 1.586 178.535 176.870 0.132 0.000 1.207 197 L CA -0.078 54.807 54.840 0.075 0.000 1.017 197 L CB 0.898 42.980 42.059 0.038 0.000 1.360 197 L HN 0.031 nan 8.230 nan 0.000 0.560 198 S N -1.012 114.778 115.700 0.151 0.000 2.517 198 S HA 0.014 4.484 4.470 0.000 0.000 0.214 198 S C 0.652 175.379 174.600 0.213 0.000 0.991 198 S CA -0.357 57.967 58.200 0.206 0.000 0.906 198 S CB -0.084 63.199 63.200 0.139 0.000 0.789 198 S HN 0.526 nan 8.310 nan 0.000 0.513 199 D N 1.637 122.153 120.400 0.194 0.000 2.352 199 D HA 0.131 4.772 4.640 0.000 0.000 0.238 199 D C 1.240 177.672 176.300 0.220 0.000 1.286 199 D CA 0.204 54.317 54.000 0.189 0.000 0.923 199 D CB 0.801 41.727 40.800 0.211 0.000 1.146 199 D HN 0.062 nan 8.370 nan 0.000 0.471 200 A N -0.032 122.868 122.820 0.134 0.000 2.070 200 A HA -0.080 4.240 4.320 0.000 0.000 0.220 200 A C 1.751 179.262 177.584 -0.122 0.000 1.159 200 A CA 0.886 52.887 52.037 -0.061 0.000 0.656 200 A CB -0.647 18.191 19.000 -0.270 0.000 0.800 200 A HN 0.535 nan 8.150 nan 0.000 0.453 201 F N -0.963 119.099 119.950 0.186 0.000 2.453 201 F HA 0.041 4.569 4.527 0.001 0.000 0.284 201 F C 2.647 178.621 175.800 0.290 0.000 1.065 201 F CA 0.908 59.031 58.000 0.204 0.000 1.411 201 F CB -0.401 38.698 39.000 0.166 0.000 1.131 201 F HN 0.060 nan 8.300 nan 0.000 0.582 202 S N 0.403 116.349 115.700 0.411 0.000 2.359 202 S HA -0.162 4.308 4.470 0.000 0.000 0.223 202 S C 1.999 176.769 174.600 0.284 0.000 1.039 202 S CA 1.927 60.300 58.200 0.289 0.000 1.042 202 S CB -0.544 62.755 63.200 0.164 0.000 0.915 202 S HN 0.146 nan 8.310 nan 0.000 0.439 203 V N -0.578 119.439 119.914 0.171 0.000 2.908 203 V HA 0.197 4.317 4.120 0.000 0.000 0.240 203 V C 1.543 177.628 176.094 -0.015 0.000 1.117 203 V CA 0.613 62.921 62.300 0.014 0.000 1.133 203 V CB -0.673 30.942 31.823 -0.346 0.000 0.857 203 V HN 0.346 nan 8.190 nan 0.000 0.478 204 F N 0.580 120.598 119.950 0.113 0.000 2.546 204 F HA 0.038 4.565 4.527 0.000 0.000 0.298 204 F C 2.368 178.095 175.800 -0.121 0.000 1.120 204 F CA 0.585 58.578 58.000 -0.011 0.000 1.456 204 F CB -0.317 38.653 39.000 -0.050 0.000 1.088 204 F HN -0.023 nan 8.300 nan 0.000 0.572 205 R N -0.175 120.286 120.500 -0.065 0.000 2.241 205 R HA -0.106 4.235 4.340 0.000 0.000 0.224 205 R C 0.628 176.549 176.300 -0.631 0.000 1.101 205 R CA 0.247 56.102 56.100 -0.408 0.000 0.995 205 R CB -1.323 28.625 30.300 -0.586 0.000 0.870 205 R HN 0.270 nan 8.270 nan 0.000 0.463 206 C N 2.379 121.406 119.300 -0.456 0.000 2.555 206 C HA 0.224 4.684 4.460 0.000 0.000 0.385 206 C C 1.445 176.373 174.990 -0.103 0.000 1.296 206 C CA 0.033 58.921 59.018 -0.217 0.000 1.757 206 C CB -0.356 27.448 27.740 0.107 0.000 2.445 206 C HN 0.558 nan 8.230 nan 0.000 0.571 207 T N 1.455 115.948 114.554 -0.103 0.000 3.331 207 T HA 0.262 4.612 4.350 0.000 0.000 0.282 207 T C 0.484 175.158 174.700 -0.044 0.000 1.010 207 T CA 0.262 62.329 62.100 -0.055 0.000 0.928 207 T CB -0.319 68.516 68.868 -0.055 0.000 1.154 207 T HN 1.107 nan 8.240 nan 0.000 0.516 208 S N 0.302 115.975 115.700 -0.045 0.000 3.490 208 S HA -0.180 4.290 4.470 0.000 0.000 0.301 208 S C 1.207 175.782 174.600 -0.042 0.000 1.233 208 S CA 0.699 58.874 58.200 -0.041 0.000 0.914 208 S CB -2.349 60.830 63.200 -0.036 0.000 1.047 208 S HN 0.757 nan 8.310 nan 0.000 0.602 209 I N 0.495 121.033 120.570 -0.052 0.000 2.236 209 I HA -0.256 3.914 4.170 0.000 0.000 0.249 209 I C 1.615 177.700 176.117 -0.053 0.000 1.102 209 I CA 1.860 63.126 61.300 -0.056 0.000 1.365 209 I CB -0.334 37.615 38.000 -0.086 0.000 1.051 209 I HN 0.548 nan 8.210 nan 0.000 0.420 210 M N -0.096 119.471 119.600 -0.055 0.000 2.427 210 M HA -0.244 4.236 4.480 0.000 0.000 0.204 210 M C 0.368 176.636 176.300 -0.053 0.000 0.413 210 M CA 0.168 55.438 55.300 -0.049 0.000 0.507 210 M CB -1.803 30.774 32.600 -0.039 0.000 1.823 210 M HN 0.296 nan 8.290 nan 0.000 0.859 211 N N 0.337 118.993 118.700 -0.074 0.000 2.376 211 N HA 0.044 4.784 4.740 0.000 0.000 0.177 211 N C 1.538 177.006 175.510 -0.071 0.000 1.024 211 N CA 1.495 54.499 53.050 -0.077 0.000 0.893 211 N CB -0.046 38.369 38.487 -0.120 0.000 0.980 211 N HN 0.816 nan 8.380 nan 0.000 0.439 212 C N -0.761 118.495 119.300 -0.074 0.000 2.413 212 C HA -0.024 4.436 4.460 0.000 0.000 0.276 212 C C 2.577 177.536 174.990 -0.052 0.000 1.236 212 C CA 0.215 59.194 59.018 -0.067 0.000 1.735 212 C CB -1.319 26.386 27.740 -0.058 0.000 2.031 212 C HN 0.125 nan 8.230 nan 0.000 0.474 213 V N 3.150 123.037 119.914 -0.045 0.000 2.261 213 V HA -0.215 3.906 4.120 0.000 0.000 0.246 213 V C 2.898 178.972 176.094 -0.034 0.000 1.047 213 V CA 2.716 64.995 62.300 -0.037 0.000 1.015 213 V CB -1.370 30.433 31.823 -0.033 0.000 0.642 213 V HN 0.773 nan 8.190 nan 0.000 0.446 214 S N 1.172 116.853 115.700 -0.032 0.000 2.440 214 S HA -0.138 4.333 4.470 0.000 0.000 0.238 214 S C 1.808 176.391 174.600 -0.028 0.000 1.010 214 S CA 1.532 59.716 58.200 -0.027 0.000 0.972 214 S CB -0.624 62.563 63.200 -0.022 0.000 0.774 214 S HN 0.698 nan 8.310 nan 0.000 0.501 215 V N -1.772 118.121 119.914 -0.035 0.000 3.471 215 V HA 0.312 4.432 4.120 0.000 0.000 0.258 215 V C 1.274 177.342 176.094 -0.044 0.000 1.192 215 V CA -0.373 61.904 62.300 -0.037 0.000 1.116 215 V CB -1.222 30.577 31.823 -0.041 0.000 0.792 215 V HN 0.592 nan 8.190 nan 0.000 0.459 216 C N 5.088 124.361 119.300 -0.044 0.000 2.648 216 C HA 0.312 4.773 4.460 0.000 0.000 0.406 216 C C 0.325 175.288 174.990 -0.044 0.000 1.406 216 C CA -0.423 58.567 59.018 -0.047 0.000 1.610 216 C CB 0.395 28.109 27.740 -0.043 0.000 2.451 216 C HN 0.562 nan 8.230 nan 0.000 0.608 217 P HA -0.070 nan 4.420 nan 0.000 0.223 217 P C 0.719 177.993 177.300 -0.043 0.000 1.151 217 P CA 1.389 64.463 63.100 -0.044 0.000 0.787 217 P CB 0.002 31.674 31.700 -0.047 0.000 0.788 218 K N -0.699 119.672 120.400 -0.049 0.000 2.387 218 K HA 0.243 4.564 4.320 0.000 0.000 0.198 218 K C 1.303 177.874 176.600 -0.048 0.000 1.022 218 K CA 0.314 56.569 56.287 -0.054 0.000 1.128 218 K CB -0.776 31.680 32.500 -0.073 0.000 0.853 218 K HN 0.200 nan 8.250 nan 0.000 0.523 219 G N 2.006 110.783 108.800 -0.038 0.000 2.225 219 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 219 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 219 G C 0.123 175.006 174.900 -0.028 0.000 1.024 219 G CA 0.278 45.360 45.100 -0.030 0.000 0.784 219 G HN 0.246 nan 8.290 nan 0.000 0.507 220 L N -0.813 120.391 121.223 -0.032 0.000 2.454 220 L HA 0.525 4.865 4.340 0.000 0.000 0.256 220 L C 0.660 177.519 176.870 -0.018 0.000 1.136 220 L CA -0.981 53.845 54.840 -0.023 0.000 0.804 220 L CB 0.799 42.841 42.059 -0.029 0.000 1.181 220 L HN 0.143 nan 8.230 nan 0.000 0.469 221 N N 0.336 119.031 118.700 -0.007 0.000 2.716 221 N HA 0.263 5.003 4.740 0.000 0.000 0.253 221 N C -2.243 173.258 175.510 -0.016 0.000 1.170 221 N CA -1.738 51.303 53.050 -0.014 0.000 0.807 221 N CB 1.490 39.970 38.487 -0.012 0.000 1.183 221 N HN 0.147 nan 8.380 nan 0.000 0.524 222 P HA -0.058 nan 4.420 nan 0.000 0.216 222 P C 1.133 178.404 177.300 -0.048 0.000 1.150 222 P CA 1.312 64.396 63.100 -0.027 0.000 0.837 222 P CB 0.373 32.053 31.700 -0.032 0.000 0.786 223 T N -0.564 113.959 114.554 -0.052 0.000 2.699 223 T HA -0.227 4.124 4.350 0.000 0.000 0.268 223 T C 1.889 176.519 174.700 -0.116 0.000 1.036 223 T CA 1.441 63.499 62.100 -0.070 0.000 1.147 223 T CB -0.480 68.350 68.868 -0.063 0.000 0.862 223 T HN 0.166 nan 8.240 nan 0.000 0.446 224 R N 0.693 121.124 120.500 -0.116 0.000 2.090 224 R HA 0.037 4.377 4.340 0.000 0.000 0.228 224 R C 2.646 178.791 176.300 -0.259 0.000 1.110 224 R CA 1.200 57.185 56.100 -0.191 0.000 0.973 224 R CB -0.396 29.838 30.300 -0.110 0.000 0.869 224 R HN 0.387 nan 8.270 nan 0.000 0.440 225 A N 1.245 123.979 122.820 -0.143 0.000 1.877 225 A HA -0.140 4.180 4.320 0.000 0.000 0.216 225 A C 2.133 179.507 177.584 -0.351 0.000 1.186 225 A CA 1.355 53.253 52.037 -0.231 0.000 0.620 225 A CB -0.503 18.489 19.000 -0.014 0.000 0.822 225 A HN 0.335 nan 8.150 nan 0.000 0.443 226 I N -0.145 120.303 120.570 -0.203 0.000 2.208 226 I HA -0.231 3.940 4.170 0.000 0.000 0.245 226 I C 2.709 178.690 176.117 -0.226 0.000 1.097 226 I CA 1.114 62.306 61.300 -0.179 0.000 1.363 226 I CB -0.691 37.251 38.000 -0.097 0.000 1.051 226 I HN 0.402 nan 8.210 nan 0.000 0.413 227 G N 0.161 108.808 108.800 -0.256 0.000 2.469 227 G HA2 -0.279 3.682 3.960 0.000 0.000 0.219 227 G HA3 -0.279 3.682 3.960 0.000 0.000 0.219 227 G C 1.530 176.257 174.900 -0.288 0.000 1.150 227 G CA 0.934 45.870 45.100 -0.273 0.000 0.763 227 G HN 0.380 nan 8.290 nan 0.000 0.561 228 H N 0.301 119.179 119.070 -0.320 0.000 2.395 228 H HA 0.090 4.646 4.556 0.000 0.000 0.299 228 H C 2.766 177.936 175.328 -0.263 0.000 1.070 228 H CA 0.919 56.754 56.048 -0.355 0.000 1.356 228 H CB -0.146 29.173 29.762 -0.737 0.000 1.401 228 H HN 0.350 nan 8.280 nan 0.000 0.524 229 I N 0.783 121.234 120.570 -0.198 0.000 2.226 229 I HA -0.264 3.906 4.170 0.000 0.000 0.245 229 I C 2.375 178.450 176.117 -0.070 0.000 1.100 229 I CA 1.212 62.464 61.300 -0.080 0.000 1.374 229 I CB -0.178 37.764 38.000 -0.097 0.000 1.057 229 I HN 0.125 nan 8.210 nan 0.000 0.413 230 K N 0.624 120.946 120.400 -0.129 0.000 2.032 230 K HA -0.157 4.164 4.320 0.000 0.000 0.209 230 K C 2.312 178.935 176.600 0.039 0.000 1.048 230 K CA 1.846 58.086 56.287 -0.079 0.000 0.927 230 K CB -0.210 32.246 32.500 -0.075 0.000 0.712 230 K HN 0.162 nan 8.250 nan 0.000 0.441 231 S N 1.025 116.740 115.700 0.026 0.000 2.359 231 S HA -0.177 4.294 4.470 0.000 0.000 0.224 231 S C 1.939 176.583 174.600 0.074 0.000 1.035 231 S CA 1.572 59.807 58.200 0.059 0.000 1.018 231 S CB -0.202 63.042 63.200 0.072 0.000 0.876 231 S HN 0.253 nan 8.310 nan 0.000 0.448 232 M N 0.697 120.344 119.600 0.077 0.000 2.117 232 M HA -0.087 4.394 4.480 0.000 0.000 0.262 232 M C 2.081 178.430 176.300 0.081 0.000 1.065 232 M CA 1.354 56.703 55.300 0.083 0.000 1.114 232 M CB -0.742 31.919 32.600 0.103 0.000 1.361 232 M HN 0.242 nan 8.290 nan 0.000 0.408 233 L N 0.154 121.430 121.223 0.089 0.000 2.042 233 L HA -0.237 4.103 4.340 0.000 0.000 0.210 233 L C 2.399 179.347 176.870 0.130 0.000 1.076 233 L CA 1.243 56.159 54.840 0.126 0.000 0.749 233 L CB -0.594 41.579 42.059 0.190 0.000 0.893 233 L HN 0.343 nan 8.230 nan 0.000 0.432 234 L N -1.179 120.119 121.223 0.125 0.000 2.044 234 L HA -0.203 4.137 4.340 0.000 0.000 0.205 234 L C 2.656 179.565 176.870 0.064 0.000 1.075 234 L CA 0.829 55.725 54.840 0.093 0.000 0.747 234 L CB -0.464 41.646 42.059 0.086 0.000 0.903 234 L HN 0.246 nan 8.230 nan 0.000 0.435 235 Q N 0.650 120.487 119.800 0.062 0.000 2.112 235 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 235 Q C 2.221 178.248 176.000 0.045 0.000 0.987 235 Q CA 1.977 57.809 55.803 0.049 0.000 0.858 235 Q CB -0.157 28.610 28.738 0.050 0.000 0.905 235 Q HN 0.290 nan 8.270 nan 0.000 0.420 236 R N -1.127 119.404 120.500 0.052 0.000 2.140 236 R HA 0.069 4.409 4.340 0.000 0.000 0.213 236 R C 0.551 176.877 176.300 0.043 0.000 1.059 236 R CA 1.197 57.325 56.100 0.046 0.000 1.000 236 R CB 0.248 30.578 30.300 0.050 0.000 0.910 236 R HN 0.193 nan 8.270 nan 0.000 0.455 237 N N -0.395 118.335 118.700 0.050 0.000 2.204 237 N HA 0.226 4.966 4.740 0.000 0.000 0.219 237 N C -0.955 174.571 175.510 0.027 0.000 1.151 237 N CA 0.345 53.420 53.050 0.041 0.000 0.867 237 N CB 1.753 40.272 38.487 0.054 0.000 1.043 237 N HN 0.212 nan 8.380 nan 0.000 0.516 238 A N 0.000 122.835 122.820 0.025 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 0.016 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486