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 1nen_1_B 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 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 R N 0.923 121.451 120.500 0.047 0.000 2.543 2 R HA 0.845 5.185 4.340 -0.000 0.000 0.268 2 R C -1.791 174.562 176.300 0.089 0.000 1.067 2 R CA -0.304 55.836 56.100 0.066 0.000 1.142 2 R CB 0.847 31.178 30.300 0.053 0.000 1.110 2 R HN 0.596 nan 8.270 nan 0.000 0.549 3 L N 2.548 123.861 121.223 0.149 0.000 2.516 3 L HA 0.310 4.650 4.340 -0.000 0.000 0.267 3 L C -0.992 176.050 176.870 0.287 0.000 0.957 3 L CA -0.782 54.179 54.840 0.202 0.000 0.860 3 L CB 2.234 44.538 42.059 0.409 0.000 1.265 3 L HN 0.570 nan 8.230 nan 0.000 0.403 4 E N 3.232 123.507 120.200 0.125 0.000 2.115 4 E HA 0.441 4.791 4.350 -0.000 0.000 0.282 4 E C -1.131 175.518 176.600 0.082 0.000 0.987 4 E CA -0.245 56.248 56.400 0.155 0.000 0.797 4 E CB 1.699 31.437 29.700 0.063 0.000 1.086 4 E HN 0.153 nan 8.360 nan 0.000 0.397 5 F N 0.635 120.627 119.950 0.069 0.000 2.470 5 F HA 0.297 4.824 4.527 0.000 0.000 0.329 5 F C 0.822 176.666 175.800 0.073 0.000 1.072 5 F CA -0.817 57.212 58.000 0.048 0.000 0.989 5 F CB 1.897 40.912 39.000 0.025 0.000 1.193 5 F HN 0.112 nan 8.300 nan 0.000 0.481 6 S N 3.707 119.513 115.700 0.177 0.000 2.733 6 S HA 0.699 5.169 4.470 -0.000 0.000 0.307 6 S C -1.000 173.661 174.600 0.101 0.000 1.127 6 S CA -0.398 57.882 58.200 0.134 0.000 1.097 6 S CB -0.226 63.017 63.200 0.072 0.000 1.003 6 S HN 0.479 nan 8.310 nan 0.000 0.477 7 I N 4.510 125.130 120.570 0.083 0.000 2.474 7 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 7 I C -0.586 175.588 176.117 0.096 0.000 1.005 7 I CA -1.096 60.212 61.300 0.013 0.000 1.113 7 I CB 1.546 39.392 38.000 -0.257 0.000 1.289 7 I HN 0.609 nan 8.210 nan 0.000 0.436 8 Y N 6.822 127.121 120.300 -0.002 0.000 2.526 8 Y HA 0.242 4.792 4.550 -0.000 0.000 0.330 8 Y C -0.110 175.824 175.900 0.058 0.000 1.156 8 Y CA 0.281 58.398 58.100 0.029 0.000 1.419 8 Y CB 0.305 38.772 38.460 0.012 0.000 1.250 8 Y HN 0.427 nan 8.280 nan 0.000 0.540 9 R N 5.365 125.776 120.500 -0.147 0.000 2.744 9 R HA 0.430 4.770 4.340 -0.000 0.000 0.279 9 R C -2.155 174.133 176.300 -0.019 0.000 0.977 9 R CA -1.196 54.905 56.100 0.003 0.000 0.906 9 R CB 2.217 32.543 30.300 0.042 0.000 1.197 9 R HN 0.797 nan 8.270 nan 0.000 0.463 10 Y N 1.316 121.593 120.300 -0.039 0.000 2.393 10 Y HA 0.254 4.804 4.550 -0.000 0.000 0.320 10 Y C -1.907 174.007 175.900 0.025 0.000 1.241 10 Y CA -0.804 57.279 58.100 -0.030 0.000 1.122 10 Y CB 1.506 39.962 38.460 -0.007 0.000 1.322 10 Y HN 0.644 nan 8.280 nan 0.000 0.441 11 N N 8.231 126.474 118.700 -0.761 0.000 2.558 11 N HA 0.353 5.093 4.740 -0.000 0.000 0.285 11 N C -2.684 172.388 175.510 -0.729 0.000 1.112 11 N CA -2.033 50.645 53.050 -0.620 0.000 0.857 11 N CB 2.739 41.073 38.487 -0.256 0.000 1.376 11 N HN 0.371 nan 8.380 nan 0.000 0.526 12 P HA -0.153 nan 4.420 nan 0.000 0.219 12 P C 0.174 177.376 177.300 -0.163 0.000 1.151 12 P CA 1.460 64.351 63.100 -0.348 0.000 0.850 12 P CB 0.372 31.992 31.700 -0.135 0.000 0.784 13 D N -2.393 117.915 120.400 -0.153 0.000 2.360 13 D HA 0.044 4.684 4.640 -0.000 0.000 0.210 13 D C 1.574 177.830 176.300 -0.074 0.000 1.047 13 D CA 0.487 54.436 54.000 -0.084 0.000 0.854 13 D CB 0.495 41.257 40.800 -0.063 0.000 0.936 13 D HN 0.122 nan 8.370 nan 0.000 0.514 14 V N 0.222 120.075 119.914 -0.102 0.000 2.840 14 V HA 0.045 4.165 4.120 -0.000 0.000 0.234 14 V C 0.672 176.733 176.094 -0.054 0.000 1.159 14 V CA 0.352 62.611 62.300 -0.068 0.000 1.194 14 V CB 0.356 32.138 31.823 -0.068 0.000 0.971 14 V HN -0.049 nan 8.190 nan 0.000 0.494 15 D N 1.894 122.244 120.400 -0.082 0.000 2.312 15 D HA 0.208 4.848 4.640 -0.000 0.000 0.248 15 D C -0.071 176.258 176.300 0.048 0.000 1.086 15 D CA 0.260 54.253 54.000 -0.012 0.000 0.948 15 D CB 1.463 42.273 40.800 0.016 0.000 1.162 15 D HN 0.484 nan 8.370 nan 0.000 0.446 16 D N -1.525 118.944 120.400 0.115 0.000 2.500 16 D HA 0.246 4.886 4.640 -0.000 0.000 0.218 16 D C -0.154 176.256 176.300 0.184 0.000 1.140 16 D CA -0.246 53.842 54.000 0.147 0.000 0.830 16 D CB 0.832 41.675 40.800 0.072 0.000 1.055 16 D HN 0.286 nan 8.370 nan 0.000 0.512 17 A N 0.745 123.672 122.820 0.178 0.000 2.547 17 A HA 0.614 4.934 4.320 -0.000 0.000 0.297 17 A C -2.970 174.657 177.584 0.073 0.000 1.056 17 A CA -1.159 50.922 52.037 0.073 0.000 0.688 17 A CB 1.378 20.390 19.000 0.020 0.000 1.282 17 A HN -0.167 nan 8.150 nan 0.000 0.400 18 P HA 0.471 nan 4.420 nan 0.000 0.271 18 P C -0.621 176.571 177.300 -0.181 0.000 1.233 18 P CA -0.028 62.954 63.100 -0.197 0.000 0.789 18 P CB 0.380 31.821 31.700 -0.432 0.000 0.951 19 R N 0.054 120.400 120.500 -0.258 0.000 2.663 19 R HA 0.616 4.956 4.340 -0.000 0.000 0.267 19 R C -1.320 174.884 176.300 -0.160 0.000 1.038 19 R CA -0.919 55.094 56.100 -0.145 0.000 0.886 19 R CB 0.843 31.109 30.300 -0.057 0.000 1.249 19 R HN 0.145 nan 8.270 nan 0.000 0.463 20 M N 2.290 121.854 119.600 -0.060 0.000 2.157 20 M HA 0.293 4.773 4.480 -0.000 0.000 0.354 20 M C -0.481 175.859 176.300 0.066 0.000 1.170 20 M CA -0.224 55.082 55.300 0.010 0.000 1.060 20 M CB 1.322 33.948 32.600 0.043 0.000 1.615 20 M HN 0.702 nan 8.290 nan 0.000 0.460 21 Q N 1.921 121.805 119.800 0.141 0.000 2.282 21 Q HA 0.252 4.592 4.340 -0.000 0.000 0.260 21 Q C -1.057 175.156 176.000 0.354 0.000 0.964 21 Q CA -0.613 55.326 55.803 0.228 0.000 0.880 21 Q CB 1.667 30.606 28.738 0.336 0.000 1.286 21 Q HN 0.523 nan 8.270 nan 0.000 0.445 22 D N 2.661 123.190 120.400 0.216 0.000 2.351 22 D HA 0.168 4.808 4.640 -0.000 0.000 0.251 22 D C -1.195 175.226 176.300 0.202 0.000 1.137 22 D CA 0.626 54.756 54.000 0.217 0.000 0.879 22 D CB 0.521 41.373 40.800 0.088 0.000 1.181 22 D HN 0.386 nan 8.370 nan 0.000 0.448 23 Y N 0.072 120.427 120.300 0.093 0.000 2.492 23 Y HA 0.264 4.814 4.550 -0.000 0.000 0.346 23 Y C 0.123 176.090 175.900 0.111 0.000 0.997 23 Y CA -0.749 57.389 58.100 0.063 0.000 1.025 23 Y CB 2.302 40.767 38.460 0.008 0.000 1.263 23 Y HN 0.020 nan 8.280 nan 0.000 0.454 24 T N 4.361 119.006 114.554 0.153 0.000 2.864 24 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 24 T C -1.454 173.292 174.700 0.077 0.000 1.011 24 T CA -0.412 61.776 62.100 0.147 0.000 0.975 24 T CB 0.779 69.698 68.868 0.085 0.000 0.962 24 T HN 0.366 nan 8.240 nan 0.000 0.448 25 L N 3.714 124.988 121.223 0.085 0.000 2.324 25 L HA 0.488 4.828 4.340 -0.000 0.000 0.274 25 L C -0.240 176.672 176.870 0.070 0.000 1.012 25 L CA -0.476 54.366 54.840 0.004 0.000 0.859 25 L CB 0.705 42.665 42.059 -0.164 0.000 1.224 25 L HN 0.513 nan 8.230 nan 0.000 0.429 26 E N 3.814 124.044 120.200 0.049 0.000 2.220 26 E HA 0.489 4.839 4.350 -0.000 0.000 0.272 26 E C -0.306 176.319 176.600 0.043 0.000 1.099 26 E CA 0.067 56.498 56.400 0.052 0.000 0.907 26 E CB 0.736 30.457 29.700 0.035 0.000 1.022 26 E HN 0.691 nan 8.360 nan 0.000 0.428 27 A N 3.854 126.708 122.820 0.056 0.000 2.311 27 A HA 0.300 4.620 4.320 -0.000 0.000 0.334 27 A C -0.443 177.163 177.584 0.037 0.000 1.139 27 A CA -0.926 51.139 52.037 0.046 0.000 0.830 27 A CB 0.822 19.859 19.000 0.062 0.000 1.234 27 A HN 0.505 nan 8.150 nan 0.000 0.483 28 D N 0.989 121.406 120.400 0.028 0.000 2.417 28 D HA 0.080 4.720 4.640 -0.000 0.000 0.250 28 D C 0.304 176.618 176.300 0.024 0.000 1.166 28 D CA 0.449 54.463 54.000 0.023 0.000 0.881 28 D CB 1.327 42.138 40.800 0.018 0.000 1.164 28 D HN 0.636 nan 8.370 nan 0.000 0.467 29 E N 1.751 121.964 120.200 0.021 0.000 2.438 29 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 29 E C 1.529 178.138 176.600 0.015 0.000 1.110 29 E CA -0.044 56.367 56.400 0.019 0.000 0.893 29 E CB -0.346 29.364 29.700 0.016 0.000 0.990 29 E HN 0.630 nan 8.360 nan 0.000 0.490 30 G N 0.394 109.203 108.800 0.015 0.000 2.736 30 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 30 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 30 G C 0.681 175.588 174.900 0.012 0.000 1.327 30 G CA 0.512 45.620 45.100 0.012 0.000 0.818 30 G HN 0.283 nan 8.290 nan 0.000 0.611 31 R N -0.679 119.828 120.500 0.013 0.000 3.055 31 R HA 0.479 4.819 4.340 -0.000 0.000 0.231 31 R C -1.392 174.916 176.300 0.015 0.000 1.443 31 R CA -0.916 55.191 56.100 0.012 0.000 1.063 31 R CB 0.465 30.771 30.300 0.011 0.000 1.514 31 R HN 0.148 nan 8.270 nan 0.000 0.510 32 D N 1.140 121.548 120.400 0.013 0.000 2.225 32 D HA 0.340 4.980 4.640 -0.000 0.000 0.249 32 D C -0.030 176.281 176.300 0.017 0.000 1.052 32 D CA -0.164 53.845 54.000 0.014 0.000 0.909 32 D CB 1.263 42.068 40.800 0.009 0.000 1.186 32 D HN 0.339 nan 8.370 nan 0.000 0.431 33 M N -1.149 118.465 119.600 0.023 0.000 2.658 33 M HA 0.575 5.055 4.480 -0.000 0.000 0.295 33 M C -0.762 175.553 176.300 0.025 0.000 1.248 33 M CA -1.076 54.239 55.300 0.025 0.000 0.843 33 M CB 1.996 34.615 32.600 0.031 0.000 1.749 33 M HN -0.081 nan 8.290 nan 0.000 0.464 34 M N 1.756 121.369 119.600 0.021 0.000 2.247 34 M HA 0.199 4.679 4.480 -0.000 0.000 0.326 34 M C 0.836 177.150 176.300 0.022 0.000 1.134 34 M CA -0.509 54.801 55.300 0.016 0.000 1.136 34 M CB 0.649 33.255 32.600 0.010 0.000 1.454 34 M HN 0.965 nan 8.290 nan 0.000 0.467 35 L N 2.243 123.475 121.223 0.016 0.000 2.191 35 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 35 L C 1.750 178.599 176.870 -0.034 0.000 1.103 35 L CA 1.625 56.480 54.840 0.025 0.000 0.769 35 L CB -0.989 41.075 42.059 0.007 0.000 0.908 35 L HN 0.724 nan 8.230 nan 0.000 0.438 36 L N -0.520 120.680 121.223 -0.039 0.000 2.056 36 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 36 L C 2.126 178.971 176.870 -0.041 0.000 1.078 36 L CA 1.755 56.560 54.840 -0.057 0.000 0.749 36 L CB -0.929 41.138 42.059 0.012 0.000 0.901 36 L HN 0.293 nan 8.230 nan 0.000 0.433 37 D N 0.079 120.474 120.400 -0.008 0.000 2.106 37 D HA -0.242 4.398 4.640 -0.000 0.000 0.191 37 D C 2.149 178.431 176.300 -0.030 0.000 0.997 37 D CA 1.734 55.735 54.000 0.001 0.000 0.834 37 D CB -0.353 40.455 40.800 0.014 0.000 0.956 37 D HN 0.491 nan 8.370 nan 0.000 0.448 38 A N 1.242 124.037 122.820 -0.041 0.000 1.842 38 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 38 A C 2.525 179.968 177.584 -0.235 0.000 1.206 38 A CA 1.543 53.505 52.037 -0.126 0.000 0.630 38 A CB -1.155 17.817 19.000 -0.047 0.000 0.839 38 A HN 0.233 nan 8.150 nan 0.000 0.447 39 L N -0.550 120.498 121.223 -0.292 0.000 2.010 39 L HA -0.296 4.044 4.340 -0.000 0.000 0.219 39 L C 2.586 179.364 176.870 -0.154 0.000 1.077 39 L CA 1.958 56.541 54.840 -0.428 0.000 0.773 39 L CB -0.671 40.856 42.059 -0.886 0.000 0.892 39 L HN 0.458 nan 8.230 nan 0.000 0.436 40 I N -0.909 119.664 120.570 0.005 0.000 2.264 40 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 40 I C 2.739 178.902 176.117 0.078 0.000 1.111 40 I CA 1.131 62.532 61.300 0.168 0.000 1.382 40 I CB -0.410 37.667 38.000 0.128 0.000 1.060 40 I HN 0.435 nan 8.210 nan 0.000 0.418 41 Q N 0.745 120.546 119.800 0.002 0.000 1.990 41 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 41 Q C 2.448 178.443 176.000 -0.009 0.000 0.980 41 Q CA 1.375 57.172 55.803 -0.011 0.000 0.832 41 Q CB -0.724 27.988 28.738 -0.044 0.000 0.897 41 Q HN 0.518 nan 8.270 nan 0.000 0.427 42 L N 1.060 122.247 121.223 -0.060 0.000 2.137 42 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 42 L C 2.584 179.508 176.870 0.090 0.000 1.085 42 L CA 1.247 56.082 54.840 -0.008 0.000 0.760 42 L CB -0.509 41.485 42.059 -0.108 0.000 0.893 42 L HN 0.233 nan 8.230 nan 0.000 0.434 43 K N 0.232 120.696 120.400 0.106 0.000 2.365 43 K HA -0.133 4.187 4.320 -0.000 0.000 0.199 43 K C 1.693 178.350 176.600 0.095 0.000 1.045 43 K CA 0.860 57.242 56.287 0.158 0.000 0.962 43 K CB 0.200 32.857 32.500 0.263 0.000 0.759 43 K HN 0.469 nan 8.250 nan 0.000 0.469 44 E N 0.087 120.327 120.200 0.065 0.000 2.076 44 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 44 E C 1.854 178.473 176.600 0.032 0.000 0.979 44 E CA 0.774 57.198 56.400 0.039 0.000 0.807 44 E CB 0.070 29.786 29.700 0.027 0.000 0.761 44 E HN -0.007 nan 8.360 nan 0.000 0.454 45 K N 1.311 121.731 120.400 0.032 0.000 2.026 45 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 45 K C 0.101 176.715 176.600 0.023 0.000 1.048 45 K CA 1.253 57.550 56.287 0.016 0.000 0.929 45 K CB 0.077 32.581 32.500 0.007 0.000 0.713 45 K HN -0.063 nan 8.250 nan 0.000 0.439 46 D N -1.288 119.153 120.400 0.068 0.000 2.462 46 D HA 0.251 4.891 4.640 -0.000 0.000 0.245 46 D C -2.287 174.073 176.300 0.100 0.000 1.122 46 D CA -2.525 51.525 54.000 0.084 0.000 0.864 46 D CB 1.776 42.664 40.800 0.147 0.000 1.098 46 D HN -0.145 nan 8.370 nan 0.000 0.541 47 P HA -0.112 nan 4.420 nan 0.000 0.216 47 P C 1.462 178.792 177.300 0.050 0.000 1.153 47 P CA 1.162 64.290 63.100 0.046 0.000 0.844 47 P CB 0.169 31.882 31.700 0.021 0.000 0.787 48 S N -0.432 115.300 115.700 0.054 0.000 2.420 48 S HA -0.175 4.295 4.470 -0.000 0.000 0.237 48 S C 0.967 175.615 174.600 0.081 0.000 1.023 48 S CA 0.501 58.731 58.200 0.051 0.000 0.991 48 S CB -1.644 61.585 63.200 0.047 0.000 0.792 48 S HN 0.032 nan 8.310 nan 0.000 0.488 49 L N 3.792 125.097 121.223 0.136 0.000 2.597 49 L HA 0.288 4.628 4.340 -0.000 0.000 0.271 49 L C 0.103 177.093 176.870 0.199 0.000 1.157 49 L CA 0.146 55.098 54.840 0.185 0.000 0.928 49 L CB 0.017 42.204 42.059 0.215 0.000 1.216 49 L HN 0.443 nan 8.230 nan 0.000 0.481 50 S N 4.772 120.568 115.700 0.160 0.000 2.537 50 S HA 0.930 5.400 4.470 -0.000 0.000 0.301 50 S C -0.617 174.088 174.600 0.176 0.000 1.092 50 S CA -0.638 57.575 58.200 0.023 0.000 1.048 50 S CB 1.595 64.785 63.200 -0.017 0.000 1.053 50 S HN 0.601 nan 8.310 nan 0.000 0.501 51 F N -1.984 117.970 119.950 0.008 0.000 2.744 51 F HA 0.606 5.133 4.527 -0.000 0.000 0.311 51 F C -0.923 174.879 175.800 0.004 0.000 1.144 51 F CA -1.391 56.612 58.000 0.004 0.000 0.938 51 F CB 0.934 39.930 39.000 -0.007 0.000 1.292 51 F HN 0.573 nan 8.300 nan 0.000 0.444 52 R N 1.365 121.953 120.500 0.146 0.000 2.500 52 R HA 0.852 5.192 4.340 -0.000 0.000 0.275 52 R C -0.904 175.482 176.300 0.145 0.000 1.051 52 R CA -0.992 55.146 56.100 0.063 0.000 1.088 52 R CB 1.633 31.967 30.300 0.057 0.000 1.063 52 R HN 0.906 nan 8.270 nan 0.000 0.511 53 R N -0.879 119.663 120.500 0.070 0.000 2.687 53 R HA 0.434 4.774 4.340 -0.000 0.000 0.265 53 R C -0.986 175.341 176.300 0.045 0.000 1.048 53 R CA -0.759 55.398 56.100 0.095 0.000 0.884 53 R CB 1.067 31.473 30.300 0.176 0.000 1.258 53 R HN 0.619 nan 8.270 nan 0.000 0.469 54 S N -0.224 115.503 115.700 0.045 0.000 5.911 54 S HA 0.022 4.492 4.470 -0.000 0.000 0.134 54 S C 1.145 175.761 174.600 0.026 0.000 1.400 54 S CA 0.210 58.426 58.200 0.028 0.000 1.004 54 S CB -0.745 62.468 63.200 0.021 0.000 1.903 54 S HN 1.227 nan 8.310 nan 0.000 0.620 55 C N 4.619 123.932 119.300 0.022 0.000 2.399 55 C HA 0.053 4.513 4.460 -0.000 0.000 0.282 55 C C 2.075 177.077 174.990 0.020 0.000 1.227 55 C CA 2.001 61.030 59.018 0.018 0.000 1.827 55 C CB -1.956 25.793 27.740 0.015 0.000 2.068 55 C HN 1.025 nan 8.230 nan 0.000 0.500 56 R N 1.478 121.994 120.500 0.026 0.000 3.977 56 R HA -0.269 4.071 4.340 -0.000 0.000 0.428 56 R C 0.696 177.007 176.300 0.019 0.000 1.079 56 R CA 2.159 58.275 56.100 0.027 0.000 1.269 56 R CB -2.091 28.226 30.300 0.029 0.000 1.856 56 R HN 0.949 nan 8.270 nan 0.000 0.551 57 E N -0.716 119.492 120.200 0.014 0.000 2.651 57 E HA 0.273 4.623 4.350 -0.000 0.000 0.208 57 E C 0.650 177.252 176.600 0.003 0.000 0.997 57 E CA 0.131 56.536 56.400 0.008 0.000 1.020 57 E CB 0.800 30.505 29.700 0.008 0.000 1.052 57 E HN 0.470 nan 8.360 nan 0.000 0.465 58 G N 0.778 109.580 108.800 0.003 0.000 2.212 58 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.255 58 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.255 58 G C 0.513 175.408 174.900 -0.008 0.000 1.062 58 G CA 0.357 45.454 45.100 -0.004 0.000 0.815 58 G HN 0.313 nan 8.290 nan 0.000 0.497 59 V N -1.423 118.490 119.914 -0.003 0.000 3.392 59 V HA 0.040 4.160 4.120 -0.000 0.000 0.285 59 V C 2.307 178.401 176.094 0.001 0.000 1.582 59 V CA 1.063 63.359 62.300 -0.005 0.000 1.034 59 V CB -0.101 31.721 31.823 -0.003 0.000 0.846 59 V HN 1.089 nan 8.190 nan 0.000 0.431 60 C N -0.488 118.816 119.300 0.007 0.000 2.558 60 C HA 0.633 5.093 4.460 -0.000 0.000 0.288 60 C C 2.143 177.144 174.990 0.017 0.000 1.338 60 C CA 0.644 59.670 59.018 0.013 0.000 1.760 60 C CB 0.188 27.939 27.740 0.018 0.000 2.159 60 C HN 0.968 nan 8.230 nan 0.000 0.518 61 G N 0.914 109.722 108.800 0.014 0.000 2.175 61 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 61 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 61 G C 0.966 175.877 174.900 0.019 0.000 0.982 61 G CA 0.739 45.846 45.100 0.013 0.000 0.641 61 G HN 0.579 nan 8.290 nan 0.000 0.527 62 S N 1.303 117.021 115.700 0.031 0.000 2.353 62 S HA -0.064 4.406 4.470 -0.000 0.000 0.222 62 S C 1.380 176.004 174.600 0.040 0.000 1.035 62 S CA 1.526 59.750 58.200 0.041 0.000 1.025 62 S CB -0.270 62.959 63.200 0.048 0.000 0.902 62 S HN 0.832 nan 8.310 nan 0.000 0.440 63 D N 2.030 122.457 120.400 0.044 0.000 3.032 63 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 63 D C 0.344 176.648 176.300 0.005 0.000 1.196 63 D CA -0.093 53.936 54.000 0.049 0.000 0.927 63 D CB -0.606 40.231 40.800 0.062 0.000 1.129 63 D HN 0.240 nan 8.370 nan 0.000 0.458 64 G N 0.672 109.462 108.800 -0.017 0.000 2.364 64 G HA2 0.484 4.444 3.960 -0.000 0.000 0.267 64 G HA3 0.484 4.444 3.960 -0.000 0.000 0.267 64 G C -0.447 174.422 174.900 -0.051 0.000 1.233 64 G CA -0.389 44.681 45.100 -0.050 0.000 0.885 64 G HN 0.356 nan 8.290 nan 0.000 0.490 65 L N 1.538 122.728 121.223 -0.054 0.000 2.518 65 L HA 0.362 4.702 4.340 -0.000 0.000 0.257 65 L C -0.408 176.426 176.870 -0.060 0.000 0.980 65 L CA -1.116 53.688 54.840 -0.060 0.000 0.837 65 L CB 2.532 44.559 42.059 -0.054 0.000 1.410 65 L HN 0.467 nan 8.230 nan 0.000 0.410 66 N N 2.780 121.438 118.700 -0.070 0.000 2.437 66 N HA 0.391 5.131 4.740 -0.000 0.000 0.243 66 N C -1.395 174.085 175.510 -0.049 0.000 1.041 66 N CA -0.300 52.716 53.050 -0.056 0.000 0.940 66 N CB 0.778 39.225 38.487 -0.066 0.000 1.133 66 N HN 0.550 nan 8.380 nan 0.000 0.506 67 M N 3.134 122.709 119.600 -0.041 0.000 2.061 67 M HA 0.219 4.699 4.480 -0.000 0.000 0.346 67 M C 0.150 176.426 176.300 -0.039 0.000 1.112 67 M CA -0.494 54.780 55.300 -0.042 0.000 1.021 67 M CB 0.599 33.173 32.600 -0.044 0.000 1.530 67 M HN 0.383 nan 8.290 nan 0.000 0.437 68 N N 2.715 121.392 118.700 -0.039 0.000 2.725 68 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 68 N C 0.743 176.240 175.510 -0.021 0.000 1.031 68 N CA 1.410 54.440 53.050 -0.034 0.000 0.720 68 N CB -1.196 37.264 38.487 -0.045 0.000 0.930 68 N HN 1.225 nan 8.380 nan 0.000 0.543 69 G N -1.098 107.692 108.800 -0.016 0.000 2.179 69 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 69 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 69 G C -0.015 174.887 174.900 0.003 0.000 0.977 69 G CA 0.994 46.092 45.100 -0.003 0.000 0.641 69 G HN 0.747 nan 8.290 nan 0.000 0.533 70 K N 0.420 120.815 120.400 -0.009 0.000 2.427 70 K HA 0.451 4.771 4.320 -0.000 0.000 0.252 70 K C -0.274 176.315 176.600 -0.018 0.000 0.931 70 K CA -0.934 55.349 56.287 -0.007 0.000 0.793 70 K CB 0.783 33.276 32.500 -0.012 0.000 1.211 70 K HN 0.112 nan 8.250 nan 0.000 0.426 71 N N 1.596 120.286 118.700 -0.016 0.000 2.529 71 N HA 0.384 5.123 4.740 -0.000 0.000 0.278 71 N C -0.336 175.152 175.510 -0.035 0.000 1.146 71 N CA 0.086 53.118 53.050 -0.030 0.000 0.980 71 N CB 1.636 40.105 38.487 -0.030 0.000 1.124 71 N HN 0.813 nan 8.380 nan 0.000 0.458 72 G N 0.460 109.235 108.800 -0.041 0.000 2.441 72 G HA2 0.304 4.264 3.960 -0.000 0.000 0.294 72 G HA3 0.304 4.264 3.960 -0.000 0.000 0.294 72 G C -1.481 173.397 174.900 -0.037 0.000 1.393 72 G CA -0.781 44.297 45.100 -0.038 0.000 0.796 72 G HN 0.343 nan 8.290 nan 0.000 0.494 73 L N 1.368 122.573 121.223 -0.030 0.000 2.281 73 L HA 0.452 4.792 4.340 -0.000 0.000 0.285 73 L C 1.796 178.655 176.870 -0.019 0.000 1.074 73 L CA -0.359 54.467 54.840 -0.022 0.000 0.817 73 L CB 1.607 43.656 42.059 -0.017 0.000 1.168 73 L HN 0.817 nan 8.230 nan 0.000 0.434 74 A N 2.502 125.310 122.820 -0.020 0.000 2.019 74 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 74 A C 2.153 179.730 177.584 -0.012 0.000 1.164 74 A CA 1.690 53.711 52.037 -0.027 0.000 0.644 74 A CB -0.766 18.201 19.000 -0.054 0.000 0.805 74 A HN 1.003 nan 8.150 nan 0.000 0.449 75 C N -1.199 118.102 119.300 0.002 0.000 2.472 75 C HA 0.336 4.796 4.460 -0.000 0.000 0.278 75 C C 1.648 176.640 174.990 0.004 0.000 1.447 75 C CA 0.508 59.532 59.018 0.010 0.000 1.773 75 C CB -1.493 26.258 27.740 0.018 0.000 1.793 75 C HN 0.733 nan 8.230 nan 0.000 0.544 76 I N -2.285 118.283 120.570 -0.003 0.000 4.219 76 I HA 0.289 4.459 4.170 -0.000 0.000 0.329 76 I C -0.416 175.695 176.117 -0.009 0.000 1.427 76 I CA -0.060 61.237 61.300 -0.005 0.000 1.151 76 I CB -0.254 37.741 38.000 -0.007 0.000 1.369 76 I HN -0.053 nan 8.210 nan 0.000 0.521 77 T N 4.377 118.924 114.554 -0.011 0.000 2.811 77 T HA 0.392 4.742 4.350 -0.000 0.000 0.309 77 T C -2.498 172.197 174.700 -0.010 0.000 1.005 77 T CA -1.096 60.995 62.100 -0.014 0.000 0.955 77 T CB 0.659 69.514 68.868 -0.021 0.000 0.970 77 T HN 0.034 nan 8.240 nan 0.000 0.496 78 P HA 0.145 nan 4.420 nan 0.000 0.268 78 P C 0.996 178.291 177.300 -0.009 0.000 1.205 78 P CA -0.485 62.613 63.100 -0.004 0.000 0.771 78 P CB 0.463 32.160 31.700 -0.005 0.000 0.858 79 I N 1.049 121.620 120.570 0.001 0.000 2.700 79 I HA -0.165 4.005 4.170 -0.000 0.000 0.261 79 I C 1.728 177.828 176.117 -0.028 0.000 1.219 79 I CA 1.478 62.772 61.300 -0.010 0.000 1.463 79 I CB -1.481 36.534 38.000 0.025 0.000 1.092 79 I HN 0.298 nan 8.210 nan 0.000 0.452 80 S N 1.574 117.263 115.700 -0.018 0.000 2.343 80 S HA -0.135 4.335 4.470 -0.000 0.000 0.219 80 S C 2.312 176.894 174.600 -0.030 0.000 1.033 80 S CA 1.397 59.585 58.200 -0.021 0.000 1.014 80 S CB -0.389 62.803 63.200 -0.013 0.000 0.915 80 S HN 0.556 nan 8.310 nan 0.000 0.435 81 A N 0.572 123.375 122.820 -0.028 0.000 2.032 81 A HA -0.055 4.265 4.320 -0.000 0.000 0.221 81 A C 1.401 178.958 177.584 -0.045 0.000 1.165 81 A CA 1.342 53.360 52.037 -0.032 0.000 0.645 81 A CB -0.391 18.593 19.000 -0.027 0.000 0.807 81 A HN 0.402 nan 8.150 nan 0.000 0.453 82 L N -0.727 120.459 121.223 -0.062 0.000 2.910 82 L HA 0.340 4.680 4.340 -0.000 0.000 0.252 82 L C -0.080 176.718 176.870 -0.121 0.000 1.195 82 L CA -0.042 54.744 54.840 -0.091 0.000 1.003 82 L CB -0.215 41.777 42.059 -0.111 0.000 1.328 82 L HN 0.186 nan 8.230 nan 0.000 0.540 83 N N 1.460 120.104 118.700 -0.093 0.000 2.443 83 N HA 0.356 5.096 4.740 -0.000 0.000 0.269 83 N C -1.151 174.318 175.510 -0.068 0.000 0.985 83 N CA -0.087 52.903 53.050 -0.099 0.000 0.921 83 N CB 1.254 39.690 38.487 -0.084 0.000 1.195 83 N HN 0.139 nan 8.380 nan 0.000 0.492 84 Q N 3.998 123.756 119.800 -0.070 0.000 2.337 84 Q HA 0.437 4.777 4.340 -0.000 0.000 0.260 84 Q C -2.598 173.377 176.000 -0.042 0.000 0.982 84 Q CA -1.868 53.907 55.803 -0.048 0.000 0.734 84 Q CB 1.516 30.227 28.738 -0.044 0.000 1.272 84 Q HN 0.344 nan 8.270 nan 0.000 0.461 85 P HA -0.086 nan 4.420 nan 0.000 0.261 85 P C 0.591 177.880 177.300 -0.018 0.000 1.158 85 P CA 1.995 65.082 63.100 -0.021 0.000 0.758 85 P CB 0.527 32.218 31.700 -0.014 0.000 0.763 86 G N 2.420 111.211 108.800 -0.014 0.000 2.363 86 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.238 86 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.238 86 G C 0.122 175.014 174.900 -0.013 0.000 1.062 86 G CA 0.011 45.105 45.100 -0.009 0.000 0.629 86 G HN 0.562 nan 8.290 nan 0.000 0.514 87 K N 0.932 121.318 120.400 -0.023 0.000 2.098 87 K HA 0.572 4.892 4.320 -0.000 0.000 0.258 87 K C 0.212 176.783 176.600 -0.047 0.000 0.973 87 K CA -0.633 55.636 56.287 -0.029 0.000 0.898 87 K CB 1.360 33.841 32.500 -0.032 0.000 1.057 87 K HN 0.229 nan 8.250 nan 0.000 0.447 88 K N 1.114 121.488 120.400 -0.043 0.000 2.109 88 K HA 0.367 4.687 4.320 -0.000 0.000 0.243 88 K C -0.056 176.471 176.600 -0.122 0.000 1.006 88 K CA -0.537 55.712 56.287 -0.065 0.000 0.917 88 K CB 0.762 33.256 32.500 -0.011 0.000 1.081 88 K HN 0.376 nan 8.250 nan 0.000 0.468 89 I N 2.530 122.968 120.570 -0.221 0.000 2.287 89 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 89 I C -0.627 175.405 176.117 -0.142 0.000 1.069 89 I CA -0.753 60.379 61.300 -0.280 0.000 1.237 89 I CB 0.955 38.572 38.000 -0.639 0.000 1.418 89 I HN 0.187 nan 8.210 nan 0.000 0.481 90 V N 7.928 127.798 119.914 -0.073 0.000 2.427 90 V HA 0.274 4.394 4.120 -0.000 0.000 0.268 90 V C 0.299 176.382 176.094 -0.017 0.000 1.046 90 V CA -0.050 62.240 62.300 -0.018 0.000 0.970 90 V CB 0.713 32.535 31.823 -0.003 0.000 1.001 90 V HN 0.470 nan 8.190 nan 0.000 0.476 91 I N 6.474 127.049 120.570 0.009 0.000 2.436 91 I HA 0.608 4.778 4.170 -0.000 0.000 0.289 91 I C 0.136 176.261 176.117 0.013 0.000 1.010 91 I CA -0.472 60.826 61.300 -0.004 0.000 1.098 91 I CB 1.525 39.524 38.000 -0.002 0.000 1.266 91 I HN 0.628 nan 8.210 nan 0.000 0.434 92 R N 5.381 125.860 120.500 -0.035 0.000 2.855 92 R HA 0.601 4.941 4.340 -0.000 0.000 0.266 92 R C -2.818 173.370 176.300 -0.187 0.000 1.034 92 R CA -1.967 54.069 56.100 -0.108 0.000 0.944 92 R CB 1.301 31.516 30.300 -0.143 0.000 1.219 92 R HN 0.201 nan 8.270 nan 0.000 0.474 93 P HA 0.102 nan 4.420 nan 0.000 0.274 93 P C -0.466 176.701 177.300 -0.222 0.000 1.260 93 P CA -0.437 62.503 63.100 -0.267 0.000 0.793 93 P CB 0.449 31.927 31.700 -0.370 0.000 1.048 94 L N 1.868 122.995 121.223 -0.159 0.000 2.410 94 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 94 L C -1.904 174.885 176.870 -0.135 0.000 1.152 94 L CA -1.670 53.096 54.840 -0.123 0.000 0.855 94 L CB -0.221 41.768 42.059 -0.116 0.000 1.129 94 L HN 0.245 nan 8.230 nan 0.000 0.463 95 P HA 0.031 nan 4.420 nan 0.000 0.269 95 P C 0.821 178.021 177.300 -0.168 0.000 1.217 95 P CA 0.722 63.708 63.100 -0.190 0.000 0.783 95 P CB 0.726 32.333 31.700 -0.156 0.000 0.898 96 G N 0.437 109.012 108.800 -0.375 0.000 2.855 96 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.231 96 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.231 96 G C 0.091 174.921 174.900 -0.117 0.000 1.242 96 G CA 0.203 45.139 45.100 -0.274 0.000 0.789 96 G HN 0.502 nan 8.290 nan 0.000 0.517 97 L N 2.557 123.743 121.223 -0.062 0.000 2.467 97 L HA 0.391 4.731 4.340 -0.000 0.000 0.270 97 L C -1.644 175.185 176.870 -0.069 0.000 1.205 97 L CA -1.699 53.112 54.840 -0.048 0.000 0.828 97 L CB 0.286 42.320 42.059 -0.040 0.000 1.101 97 L HN 0.090 nan 8.230 nan 0.000 0.479 98 P HA 0.062 nan 4.420 nan 0.000 0.271 98 P C -0.928 176.365 177.300 -0.012 0.000 1.216 98 P CA -0.275 62.807 63.100 -0.029 0.000 0.776 98 P CB 0.673 32.370 31.700 -0.005 0.000 0.881 99 V N 5.059 124.975 119.914 0.003 0.000 2.368 99 V HA 0.122 4.242 4.120 -0.000 0.000 0.266 99 V C 1.621 177.822 176.094 0.178 0.000 1.045 99 V CA 0.133 62.476 62.300 0.073 0.000 0.899 99 V CB 0.447 32.328 31.823 0.097 0.000 1.006 99 V HN 0.548 nan 8.190 nan 0.000 0.470 100 I N 3.374 124.031 120.570 0.144 0.000 2.333 100 I HA 0.101 4.271 4.170 -0.000 0.000 0.246 100 I C 1.212 177.433 176.117 0.173 0.000 1.106 100 I CA 0.992 62.379 61.300 0.144 0.000 1.411 100 I CB 0.095 38.147 38.000 0.087 0.000 1.082 100 I HN 0.552 nan 8.210 nan 0.000 0.420 101 R N 0.401 121.015 120.500 0.189 0.000 2.858 101 R HA 0.054 4.394 4.340 -0.000 0.000 0.252 101 R C -1.134 175.284 176.300 0.196 0.000 1.063 101 R CA -0.441 55.760 56.100 0.168 0.000 0.955 101 R CB 0.963 31.298 30.300 0.058 0.000 1.259 101 R HN 0.035 nan 8.270 nan 0.000 0.477 102 D N 1.320 121.862 120.400 0.236 0.000 3.750 102 D HA -0.303 4.337 4.640 -0.000 0.000 0.149 102 D C 0.907 177.375 176.300 0.279 0.000 0.867 102 D CA 2.027 56.180 54.000 0.255 0.000 1.010 102 D CB -0.428 40.482 40.800 0.184 0.000 0.462 102 D HN 0.577 nan 8.370 nan 0.000 0.436 103 L N 0.562 121.904 121.223 0.199 0.000 2.653 103 L HA 0.213 4.553 4.340 -0.000 0.000 0.232 103 L C 0.269 177.189 176.870 0.084 0.000 1.169 103 L CA -0.165 54.746 54.840 0.118 0.000 0.951 103 L CB 0.254 42.374 42.059 0.102 0.000 1.181 103 L HN -0.037 nan 8.230 nan 0.000 0.460 104 V N 1.738 121.712 119.914 0.100 0.000 2.333 104 V HA 0.230 4.350 4.120 -0.000 0.000 0.274 104 V C 0.307 176.430 176.094 0.048 0.000 1.028 104 V CA -0.689 61.652 62.300 0.067 0.000 0.851 104 V CB 1.690 33.554 31.823 0.068 0.000 1.000 104 V HN 0.103 nan 8.190 nan 0.000 0.456 105 V N 1.558 121.475 119.914 0.006 0.000 2.612 105 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 105 V C 0.061 176.147 176.094 -0.013 0.000 1.046 105 V CA -0.778 61.514 62.300 -0.015 0.000 0.946 105 V CB 1.881 33.666 31.823 -0.064 0.000 1.003 105 V HN 0.732 nan 8.190 nan 0.000 0.459 106 D N 4.022 124.420 120.400 -0.003 0.000 2.358 106 D HA 0.174 4.814 4.640 -0.000 0.000 0.258 106 D C 0.710 176.980 176.300 -0.049 0.000 1.223 106 D CA -0.127 53.873 54.000 0.001 0.000 0.886 106 D CB 1.332 42.144 40.800 0.020 0.000 1.120 106 D HN 0.612 nan 8.370 nan 0.000 0.482 107 M N 2.961 122.498 119.600 -0.105 0.000 2.561 107 M HA 0.078 4.558 4.480 -0.000 0.000 0.238 107 M C 1.852 177.949 176.300 -0.339 0.000 1.131 107 M CA -0.079 55.041 55.300 -0.300 0.000 1.046 107 M CB -0.215 32.065 32.600 -0.534 0.000 1.532 107 M HN 0.485 nan 8.290 nan 0.000 0.497 108 G N 1.231 109.978 108.800 -0.089 0.000 2.719 108 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 108 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 108 G C 1.298 176.236 174.900 0.062 0.000 1.234 108 G CA 0.958 46.080 45.100 0.038 0.000 0.788 108 G HN 0.480 nan 8.290 nan 0.000 0.619 109 Q N -0.857 118.982 119.800 0.065 0.000 2.248 109 Q HA -0.144 4.196 4.340 -0.000 0.000 0.208 109 Q C 2.228 178.357 176.000 0.216 0.000 0.984 109 Q CA 1.278 57.142 55.803 0.102 0.000 0.875 109 Q CB -0.247 28.514 28.738 0.038 0.000 0.910 109 Q HN 0.545 nan 8.270 nan 0.000 0.433 110 F N -0.032 119.928 119.950 0.016 0.000 2.060 110 F HA -0.245 4.282 4.527 -0.000 0.000 0.295 110 F C 1.678 177.532 175.800 0.090 0.000 1.120 110 F CA 1.349 59.374 58.000 0.041 0.000 1.205 110 F CB -0.425 38.457 39.000 -0.196 0.000 0.986 110 F HN 0.022 nan 8.300 nan 0.000 0.470 111 Y N 0.679 121.071 120.300 0.153 0.000 2.207 111 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 111 Y C 2.626 178.581 175.900 0.092 0.000 1.156 111 Y CA 0.493 58.631 58.100 0.064 0.000 1.182 111 Y CB -1.861 36.682 38.460 0.139 0.000 0.979 111 Y HN 0.177 nan 8.280 nan 0.000 0.521 112 A N 0.450 123.405 122.820 0.225 0.000 1.842 112 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 112 A C 2.239 179.878 177.584 0.091 0.000 1.206 112 A CA 2.140 54.263 52.037 0.142 0.000 0.630 112 A CB -0.883 18.183 19.000 0.109 0.000 0.839 112 A HN 0.358 nan 8.150 nan 0.000 0.447 113 Q N -1.571 118.274 119.800 0.075 0.000 2.173 113 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 113 Q C 1.882 177.879 176.000 -0.006 0.000 0.989 113 Q CA 2.089 57.909 55.803 0.028 0.000 0.872 113 Q CB -0.878 27.886 28.738 0.043 0.000 0.909 113 Q HN 0.857 nan 8.270 nan 0.000 0.420 114 Y N 1.849 122.057 120.300 -0.152 0.000 2.128 114 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 114 Y C 1.966 177.808 175.900 -0.097 0.000 1.154 114 Y CA 1.980 59.982 58.100 -0.164 0.000 1.149 114 Y CB -0.178 38.174 38.460 -0.180 0.000 0.976 114 Y HN 0.197 nan 8.280 nan 0.000 0.505 115 E N -0.031 120.096 120.200 -0.122 0.000 2.077 115 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 115 E C 2.150 178.650 176.600 -0.166 0.000 0.989 115 E CA 1.272 57.565 56.400 -0.179 0.000 0.800 115 E CB -0.131 29.559 29.700 -0.016 0.000 0.746 115 E HN 0.458 nan 8.360 nan 0.000 0.452 116 K N 0.631 120.975 120.400 -0.094 0.000 2.089 116 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 116 K C 2.125 178.645 176.600 -0.133 0.000 1.048 116 K CA 1.674 57.913 56.287 -0.078 0.000 0.926 116 K CB -0.504 31.974 32.500 -0.037 0.000 0.714 116 K HN 0.289 nan 8.250 nan 0.000 0.448 117 I N -1.086 119.369 120.570 -0.190 0.000 3.646 117 I HA 0.031 4.201 4.170 -0.000 0.000 0.301 117 I C -0.697 175.189 176.117 -0.385 0.000 1.276 117 I CA 0.047 61.214 61.300 -0.221 0.000 1.254 117 I CB -0.166 37.735 38.000 -0.165 0.000 1.020 117 I HN -0.058 nan 8.210 nan 0.000 0.473 118 K N -0.885 119.215 120.400 -0.501 0.000 3.585 118 K HA -0.140 4.180 4.320 -0.000 0.000 0.275 118 K C -1.812 173.944 176.600 -1.405 0.000 1.026 118 K CA 0.372 56.101 56.287 -0.930 0.000 0.800 118 K CB -1.958 30.100 32.500 -0.737 0.000 1.401 118 K HN 0.305 nan 8.250 nan 0.000 0.453 119 P HA -0.115 nan 4.420 nan 0.000 0.296 119 P C -0.646 176.091 177.300 -0.938 0.000 1.447 119 P CA 1.010 63.536 63.100 -0.957 0.000 0.750 119 P CB -0.410 30.724 31.700 -0.943 0.000 1.451 120 Y N -4.477 115.225 120.300 -0.997 0.000 2.588 120 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 120 Y C -0.162 175.386 175.900 -0.586 0.000 1.065 120 Y CA -2.715 55.018 58.100 -0.612 0.000 1.038 120 Y CB 0.130 38.442 38.460 -0.248 0.000 1.297 120 Y HN -0.370 nan 8.280 nan 0.000 0.467 121 L N 2.518 123.853 121.223 0.186 0.000 2.506 121 L HA 0.301 4.641 4.340 -0.000 0.000 0.281 121 L C -0.888 176.057 176.870 0.124 0.000 1.228 121 L CA 0.483 55.470 54.840 0.244 0.000 0.850 121 L CB 0.166 42.374 42.059 0.248 0.000 1.110 121 L HN 0.688 nan 8.230 nan 0.000 0.496 122 L N 4.583 125.853 121.223 0.078 0.000 2.457 122 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 122 L C -0.980 175.910 176.870 0.033 0.000 0.979 122 L CA -0.457 54.414 54.840 0.052 0.000 0.857 122 L CB 1.414 43.480 42.059 0.012 0.000 1.213 122 L HN 0.631 nan 8.230 nan 0.000 0.418 123 N N 1.136 119.857 118.700 0.035 0.000 2.524 123 N HA 0.154 4.894 4.740 -0.000 0.000 0.261 123 N C 0.894 176.424 175.510 0.033 0.000 0.998 123 N CA -0.608 52.454 53.050 0.020 0.000 0.915 123 N CB 0.984 39.482 38.487 0.018 0.000 1.187 123 N HN 0.539 nan 8.380 nan 0.000 0.507 124 N N 3.373 122.088 118.700 0.024 0.000 2.493 124 N HA -0.098 4.642 4.740 -0.000 0.000 0.191 124 N C 1.321 176.849 175.510 0.031 0.000 1.041 124 N CA 1.481 54.545 53.050 0.024 0.000 0.904 124 N CB -0.261 38.236 38.487 0.018 0.000 0.948 124 N HN 0.739 nan 8.380 nan 0.000 0.446 125 G N -1.225 107.602 108.800 0.046 0.000 2.225 125 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.254 125 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.254 125 G C -0.153 174.776 174.900 0.047 0.000 0.988 125 G CA 0.295 45.427 45.100 0.054 0.000 0.625 125 G HN 0.734 nan 8.290 nan 0.000 0.527 126 Q N 0.854 120.676 119.800 0.037 0.000 2.300 126 Q HA 0.338 4.678 4.340 -0.000 0.000 0.280 126 Q C 0.347 176.370 176.000 0.039 0.000 1.033 126 Q CA 0.354 56.175 55.803 0.030 0.000 0.903 126 Q CB 0.012 28.763 28.738 0.022 0.000 1.195 126 Q HN 0.434 nan 8.270 nan 0.000 0.386 127 N N 2.645 121.364 118.700 0.031 0.000 2.765 127 N HA -0.103 4.637 4.740 -0.000 0.000 0.254 127 N C -2.644 172.892 175.510 0.042 0.000 1.094 127 N CA 0.215 53.285 53.050 0.032 0.000 0.680 127 N CB -1.128 37.380 38.487 0.034 0.000 0.902 127 N HN 0.523 nan 8.380 nan 0.000 0.557 128 P HA 0.238 nan 4.420 nan 0.000 0.267 128 P C -1.945 175.342 177.300 -0.021 0.000 1.205 128 P CA -0.364 62.741 63.100 0.007 0.000 0.765 128 P CB 0.369 32.066 31.700 -0.005 0.000 0.828 129 P HA 0.129 nan 4.420 nan 0.000 0.274 129 P C 0.576 177.823 177.300 -0.087 0.000 1.231 129 P CA -0.221 62.827 63.100 -0.087 0.000 0.790 129 P CB 0.705 32.289 31.700 -0.193 0.000 0.951 130 A N 3.197 125.982 122.820 -0.059 0.000 1.851 130 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 130 A C 1.611 179.158 177.584 -0.063 0.000 1.195 130 A CA 1.542 53.550 52.037 -0.049 0.000 0.622 130 A CB -0.397 18.583 19.000 -0.033 0.000 0.831 130 A HN 0.572 nan 8.150 nan 0.000 0.444 131 R N -0.945 119.512 120.500 -0.072 0.000 1.972 131 R HA 0.245 4.585 4.340 -0.000 0.000 0.125 131 R C 0.264 176.493 176.300 -0.118 0.000 1.931 131 R CA -0.061 55.994 56.100 -0.075 0.000 1.656 131 R CB -0.459 29.812 30.300 -0.049 0.000 1.368 131 R HN 0.594 nan 8.270 nan 0.000 0.479 132 E N 2.182 122.326 120.200 -0.094 0.000 2.322 132 E HA 0.133 4.483 4.350 -0.000 0.000 0.257 132 E C -0.743 175.781 176.600 -0.126 0.000 1.155 132 E CA -0.339 55.996 56.400 -0.107 0.000 0.936 132 E CB 0.558 30.236 29.700 -0.036 0.000 1.130 132 E HN 0.277 nan 8.360 nan 0.000 0.465 133 H N -0.467 118.595 119.070 -0.013 0.000 2.629 133 H HA 0.175 4.731 4.556 -0.000 0.000 0.357 133 H C -0.412 174.905 175.328 -0.018 0.000 1.121 133 H CA -0.640 55.400 56.048 -0.014 0.000 1.406 133 H CB 0.947 30.701 29.762 -0.013 0.000 1.456 133 H HN 0.271 nan 8.280 nan 0.000 0.579 134 L N 2.935 124.237 121.223 0.132 0.000 2.485 134 L HA 0.111 4.451 4.340 -0.000 0.000 0.279 134 L C -0.553 176.339 176.870 0.038 0.000 1.124 134 L CA 0.263 55.138 54.840 0.058 0.000 0.888 134 L CB -0.017 42.068 42.059 0.044 0.000 1.217 134 L HN 0.620 nan 8.230 nan 0.000 0.464 135 Q N 5.089 124.899 119.800 0.016 0.000 2.337 135 Q HA 0.429 4.769 4.340 -0.000 0.000 0.260 135 Q C -1.307 174.683 176.000 -0.017 0.000 0.982 135 Q CA -0.494 55.303 55.803 -0.010 0.000 0.734 135 Q CB 1.139 29.864 28.738 -0.022 0.000 1.272 135 Q HN 0.597 nan 8.270 nan 0.000 0.461 136 M N 4.893 124.482 119.600 -0.019 0.000 2.233 136 M HA 0.226 4.706 4.480 -0.000 0.000 0.350 136 M C -1.686 174.599 176.300 -0.024 0.000 1.176 136 M CA -2.241 53.049 55.300 -0.018 0.000 1.150 136 M CB 0.265 32.856 32.600 -0.015 0.000 1.530 136 M HN 0.443 nan 8.290 nan 0.000 0.459 137 P HA -0.228 nan 4.420 nan 0.000 0.218 137 P C 1.198 178.484 177.300 -0.022 0.000 1.152 137 P CA 1.502 64.589 63.100 -0.023 0.000 0.857 137 P CB 0.117 31.808 31.700 -0.015 0.000 0.787 138 E N -0.675 119.514 120.200 -0.018 0.000 2.150 138 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 138 E C 1.910 178.495 176.600 -0.025 0.000 0.985 138 E CA 0.956 57.347 56.400 -0.016 0.000 0.814 138 E CB -0.131 29.562 29.700 -0.012 0.000 0.752 138 E HN 0.336 nan 8.360 nan 0.000 0.466 139 Q N -0.363 119.417 119.800 -0.033 0.000 2.137 139 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 139 Q C 2.283 178.245 176.000 -0.063 0.000 0.960 139 Q CA 0.473 56.248 55.803 -0.047 0.000 0.847 139 Q CB -0.005 28.705 28.738 -0.047 0.000 0.915 139 Q HN 0.007 nan 8.270 nan 0.000 0.448 140 R N 1.537 121.999 120.500 -0.063 0.000 2.148 140 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 140 R C 1.446 177.703 176.300 -0.073 0.000 1.088 140 R CA 1.143 57.191 56.100 -0.086 0.000 0.985 140 R CB 0.026 30.274 30.300 -0.087 0.000 0.880 140 R HN 0.365 nan 8.270 nan 0.000 0.451 141 E N 0.335 120.511 120.200 -0.040 0.000 2.160 141 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 141 E C 1.722 178.320 176.600 -0.002 0.000 0.991 141 E CA 1.203 57.595 56.400 -0.013 0.000 0.810 141 E CB 0.050 29.749 29.700 -0.001 0.000 0.742 141 E HN 0.328 nan 8.360 nan 0.000 0.466 142 K N 0.106 120.492 120.400 -0.024 0.000 2.360 142 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 142 K C 1.628 178.208 176.600 -0.033 0.000 1.046 142 K CA 0.628 56.901 56.287 -0.023 0.000 0.940 142 K CB 0.048 32.512 32.500 -0.061 0.000 0.748 142 K HN 0.053 nan 8.250 nan 0.000 0.465 143 L N 1.108 122.303 121.223 -0.046 0.000 2.341 143 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 143 L C 0.316 177.279 176.870 0.154 0.000 1.115 143 L CA 1.005 55.830 54.840 -0.024 0.000 0.820 143 L CB -0.435 41.545 42.059 -0.132 0.000 0.944 143 L HN 0.051 nan 8.230 nan 0.000 0.452 144 D N 0.770 121.265 120.400 0.158 0.000 2.571 144 D HA 0.165 4.805 4.640 -0.000 0.000 0.231 144 D C 1.407 177.783 176.300 0.127 0.000 1.133 144 D CA 1.390 55.520 54.000 0.217 0.000 0.862 144 D CB 0.516 41.396 40.800 0.134 0.000 1.179 144 D HN 0.328 nan 8.370 nan 0.000 0.474 145 G N 1.656 110.488 108.800 0.053 0.000 2.162 145 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 145 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 145 G C 0.750 175.659 174.900 0.015 0.000 0.976 145 G CA 0.395 45.495 45.100 0.001 0.000 0.655 145 G HN 0.515 nan 8.290 nan 0.000 0.533 146 L N -1.440 119.817 121.223 0.056 0.000 3.174 146 L HA 0.313 4.653 4.340 -0.000 0.000 0.283 146 L C 1.469 178.390 176.870 0.085 0.000 1.187 146 L CA 0.475 55.357 54.840 0.070 0.000 1.018 146 L CB 0.210 42.316 42.059 0.078 0.000 1.433 146 L HN 0.414 nan 8.230 nan 0.000 0.593 147 Y N -2.086 118.193 120.300 -0.035 0.000 2.527 147 Y HA 0.403 4.953 4.550 -0.000 0.000 0.247 147 Y C 1.106 177.001 175.900 -0.008 0.000 1.138 147 Y CA -0.491 57.588 58.100 -0.035 0.000 1.228 147 Y CB -0.130 38.292 38.460 -0.063 0.000 1.252 147 Y HN -0.042 nan 8.280 nan 0.000 0.531 148 E N 0.444 120.312 120.200 -0.552 0.000 2.463 148 E HA 0.131 4.481 4.350 -0.000 0.000 0.193 148 E C 0.071 176.556 176.600 -0.193 0.000 1.041 148 E CA -0.127 55.995 56.400 -0.462 0.000 0.879 148 E CB 0.042 29.446 29.700 -0.493 0.000 0.997 148 E HN 0.422 nan 8.360 nan 0.000 0.478 149 C N 1.361 120.594 119.300 -0.112 0.000 2.642 149 C HA 0.123 4.583 4.460 -0.000 0.000 0.420 149 C C 1.512 176.477 174.990 -0.042 0.000 1.349 149 C CA -0.369 58.616 59.018 -0.055 0.000 1.821 149 C CB -0.679 27.048 27.740 -0.021 0.000 2.637 149 C HN 0.620 nan 8.230 nan 0.000 0.605 150 I N 3.736 124.290 120.570 -0.027 0.000 3.976 150 I HA 0.275 4.445 4.170 -0.000 0.000 0.337 150 I C 0.570 176.700 176.117 0.022 0.000 1.359 150 I CA -0.143 61.151 61.300 -0.011 0.000 1.098 150 I CB -0.413 37.580 38.000 -0.012 0.000 1.027 150 I HN 0.726 nan 8.210 nan 0.000 0.394 151 L N 0.996 122.249 121.223 0.049 0.000 3.634 151 L HA -0.269 4.071 4.340 -0.000 0.000 0.423 151 L C 1.708 178.698 176.870 0.199 0.000 1.253 151 L CA 0.257 55.217 54.840 0.200 0.000 0.885 151 L CB -2.476 39.658 42.059 0.125 0.000 1.789 151 L HN 0.785 nan 8.230 nan 0.000 0.904 152 C N -2.021 117.310 119.300 0.052 0.000 2.464 152 C HA 0.560 5.020 4.460 -0.000 0.000 0.278 152 C C 2.072 176.912 174.990 -0.251 0.000 1.375 152 C CA 0.327 59.311 59.018 -0.057 0.000 1.761 152 C CB -0.046 27.664 27.740 -0.051 0.000 1.944 152 C HN 1.683 nan 8.230 nan 0.000 0.509 153 A N -1.182 121.423 122.820 -0.358 0.000 2.945 153 A HA -0.243 4.077 4.320 -0.000 0.000 0.251 153 A C 1.246 178.589 177.584 -0.401 0.000 1.355 153 A CA 0.878 52.415 52.037 -0.832 0.000 0.905 153 A CB -2.550 15.476 19.000 -1.624 0.000 1.104 153 A HN 0.796 nan 8.150 nan 0.000 0.733 154 C N -0.823 118.353 119.300 -0.207 0.000 2.446 154 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 154 C C 2.952 177.876 174.990 -0.110 0.000 1.275 154 C CA 1.374 60.313 59.018 -0.132 0.000 1.727 154 C CB -1.670 26.019 27.740 -0.086 0.000 2.010 154 C HN 1.185 nan 8.230 nan 0.000 0.486 155 C N 0.316 119.551 119.300 -0.108 0.000 2.440 155 C HA -0.094 4.366 4.460 -0.000 0.000 0.282 155 C C 2.835 177.733 174.990 -0.153 0.000 1.223 155 C CA 1.517 60.471 59.018 -0.106 0.000 1.744 155 C CB -1.626 26.061 27.740 -0.088 0.000 2.061 155 C HN 0.534 nan 8.230 nan 0.000 0.456 156 S N 1.079 116.647 115.700 -0.220 0.000 2.387 156 S HA -0.165 4.305 4.470 -0.000 0.000 0.230 156 S C 1.837 176.337 174.600 -0.166 0.000 1.035 156 S CA 2.148 60.074 58.200 -0.456 0.000 1.014 156 S CB -0.899 61.830 63.200 -0.784 0.000 0.836 156 S HN 0.806 nan 8.310 nan 0.000 0.466 157 T N 1.444 115.965 114.554 -0.055 0.000 3.007 157 T HA 0.028 4.378 4.350 -0.000 0.000 0.270 157 T C 1.560 176.421 174.700 0.268 0.000 1.107 157 T CA 0.932 63.129 62.100 0.162 0.000 1.118 157 T CB -0.137 68.745 68.868 0.023 0.000 0.889 157 T HN 0.323 nan 8.240 nan 0.000 0.506 158 S N -0.119 115.610 115.700 0.048 0.000 2.540 158 S HA 0.187 4.657 4.470 -0.000 0.000 0.218 158 S C 0.663 175.081 174.600 -0.302 0.000 0.977 158 S CA -0.481 57.724 58.200 0.008 0.000 0.918 158 S CB 0.021 63.205 63.200 -0.027 0.000 0.806 158 S HN 0.561 nan 8.310 nan 0.000 0.496 159 C N 3.695 122.713 119.300 -0.470 0.000 2.251 159 C HA 0.463 4.923 4.460 -0.000 0.000 0.323 159 C C -1.637 172.608 174.990 -1.241 0.000 1.241 159 C CA -2.235 56.402 59.018 -0.635 0.000 1.601 159 C CB 0.510 28.105 27.740 -0.242 0.000 2.251 159 C HN 0.253 nan 8.230 nan 0.000 0.488 160 P HA -0.127 nan 4.420 nan 0.000 0.216 160 P C 1.760 178.449 177.300 -1.018 0.000 1.153 160 P CA 1.666 63.891 63.100 -1.458 0.000 0.858 160 P CB 0.159 31.471 31.700 -0.648 0.000 0.789 161 S N -1.665 113.741 115.700 -0.491 0.000 2.400 161 S HA -0.172 4.298 4.470 -0.000 0.000 0.232 161 S C 1.570 176.197 174.600 0.046 0.000 1.025 161 S CA 1.020 59.079 58.200 -0.236 0.000 0.993 161 S CB -1.040 61.879 63.200 -0.468 0.000 0.808 161 S HN 0.135 nan 8.310 nan 0.000 0.478 162 F N 0.622 120.517 119.950 -0.091 0.000 2.367 162 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 162 F C 1.519 177.337 175.800 0.031 0.000 1.094 162 F CA 0.356 58.409 58.000 0.089 0.000 1.409 162 F CB -0.179 38.826 39.000 0.008 0.000 1.064 162 F HN 0.216 nan 8.300 nan 0.000 0.528 163 W N -0.276 120.831 121.300 -0.323 0.000 2.381 163 W HA -0.127 4.533 4.660 -0.000 0.000 0.301 163 W C 2.130 178.517 176.519 -0.221 0.000 1.205 163 W CA 0.669 57.712 57.345 -0.503 0.000 1.285 163 W CB -1.777 27.078 29.460 -1.008 0.000 1.133 163 W HN 0.163 nan 8.180 nan 0.000 0.521 164 W N -0.098 121.347 121.300 0.243 0.000 2.476 164 W HA -0.054 4.606 4.660 -0.000 0.000 0.281 164 W C 0.710 177.285 176.519 0.092 0.000 1.230 164 W CA 0.379 57.813 57.345 0.149 0.000 1.287 164 W CB -0.478 29.070 29.460 0.146 0.000 1.108 164 W HN -0.269 nan 8.180 nan 0.000 0.567 165 N N -0.152 118.714 118.700 0.277 0.000 2.679 165 N HA 0.132 4.872 4.740 -0.000 0.000 0.302 165 N C -2.431 173.102 175.510 0.039 0.000 1.941 165 N CA -0.906 52.253 53.050 0.182 0.000 0.875 165 N CB 0.835 39.507 38.487 0.308 0.000 1.278 165 N HN -0.178 nan 8.380 nan 0.000 0.490 166 P HA -0.186 nan 4.420 nan 0.000 0.216 166 P C 0.955 178.109 177.300 -0.244 0.000 1.154 166 P CA 1.616 64.385 63.100 -0.553 0.000 0.865 166 P CB 0.255 31.707 31.700 -0.414 0.000 0.789 167 D N -2.408 117.940 120.400 -0.087 0.000 2.379 167 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 167 D C 1.323 177.624 176.300 0.002 0.000 1.065 167 D CA 0.456 54.442 54.000 -0.023 0.000 0.848 167 D CB -0.136 40.645 40.800 -0.031 0.000 0.949 167 D HN 0.167 nan 8.370 nan 0.000 0.509 168 K N -0.374 120.035 120.400 0.015 0.000 2.172 168 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 168 K C 0.398 177.146 176.600 0.246 0.000 1.040 168 K CA -0.176 56.112 56.287 0.002 0.000 0.974 168 K CB 0.254 32.567 32.500 -0.312 0.000 0.857 168 K HN 0.053 nan 8.250 nan 0.000 0.464 169 F N 2.819 122.875 119.950 0.177 0.000 2.438 169 F HA 0.092 4.619 4.527 -0.000 0.000 0.356 169 F C 1.171 177.106 175.800 0.225 0.000 1.099 169 F CA -0.971 57.163 58.000 0.223 0.000 1.185 169 F CB 0.428 39.566 39.000 0.230 0.000 1.115 169 F HN -0.117 nan 8.300 nan 0.000 0.526 170 I N 4.351 124.783 120.570 -0.230 0.000 2.226 170 I HA -0.003 4.167 4.170 -0.000 0.000 0.245 170 I C 1.460 177.189 176.117 -0.646 0.000 1.100 170 I CA 1.635 62.739 61.300 -0.327 0.000 1.374 170 I CB -1.963 35.904 38.000 -0.220 0.000 1.057 170 I HN 0.808 nan 8.210 nan 0.000 0.413 171 G N -0.047 107.804 108.800 -1.581 0.000 2.663 171 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 171 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 171 G C -2.062 172.453 174.900 -0.642 0.000 1.246 171 G CA -0.405 43.959 45.100 -1.227 0.000 0.795 171 G HN 0.002 nan 8.290 nan 0.000 0.627 172 P HA -0.162 nan 4.420 nan 0.000 0.212 172 P C 2.432 179.630 177.300 -0.169 0.000 1.174 172 P CA 3.340 66.320 63.100 -0.200 0.000 0.934 172 P CB -0.063 31.544 31.700 -0.155 0.000 0.791 173 A N -0.420 122.303 122.820 -0.161 0.000 1.884 173 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 173 A C 2.555 180.073 177.584 -0.110 0.000 1.197 173 A CA 2.673 54.645 52.037 -0.109 0.000 0.637 173 A CB -2.047 16.901 19.000 -0.087 0.000 0.827 173 A HN 0.330 nan 8.150 nan 0.000 0.450 174 G N -0.717 107.972 108.800 -0.186 0.000 2.422 174 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 174 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 174 G C 1.549 176.416 174.900 -0.055 0.000 1.146 174 G CA 1.048 46.094 45.100 -0.090 0.000 0.769 174 G HN 0.452 nan 8.290 nan 0.000 0.547 175 L N -0.457 120.706 121.223 -0.101 0.000 2.072 175 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 175 L C 2.662 179.545 176.870 0.021 0.000 1.079 175 L CA 0.376 55.186 54.840 -0.050 0.000 0.752 175 L CB -0.444 41.564 42.059 -0.084 0.000 0.906 175 L HN 0.229 nan 8.230 nan 0.000 0.436 176 L N 0.472 121.699 121.223 0.008 0.000 2.042 176 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 176 L C 2.610 179.556 176.870 0.127 0.000 1.076 176 L CA 1.987 56.863 54.840 0.060 0.000 0.749 176 L CB -0.448 41.623 42.059 0.021 0.000 0.893 176 L HN 0.162 nan 8.230 nan 0.000 0.432 177 A N -0.709 122.188 122.820 0.129 0.000 1.930 177 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 177 A C 2.435 180.163 177.584 0.240 0.000 1.175 177 A CA 1.435 53.599 52.037 0.212 0.000 0.627 177 A CB -1.028 18.160 19.000 0.313 0.000 0.815 177 A HN 0.579 nan 8.150 nan 0.000 0.443 178 A N -1.336 121.577 122.820 0.155 0.000 1.877 178 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 178 A C 2.135 179.846 177.584 0.211 0.000 1.186 178 A CA 1.675 53.796 52.037 0.141 0.000 0.620 178 A CB -0.864 18.174 19.000 0.063 0.000 0.822 178 A HN 0.630 nan 8.150 nan 0.000 0.443 179 Y N 0.620 120.950 120.300 0.049 0.000 2.207 179 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 179 Y C 2.479 178.390 175.900 0.018 0.000 1.156 179 Y CA 1.802 59.924 58.100 0.036 0.000 1.182 179 Y CB -0.407 38.065 38.460 0.020 0.000 0.979 179 Y HN 0.357 nan 8.280 nan 0.000 0.521 180 R N -0.818 119.669 120.500 -0.022 0.000 2.139 180 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 180 R C 1.524 177.539 176.300 -0.475 0.000 1.145 180 R CA 1.992 57.938 56.100 -0.257 0.000 0.976 180 R CB -0.585 29.574 30.300 -0.236 0.000 0.866 180 R HN 0.400 nan 8.270 nan 0.000 0.449 181 F N -0.143 119.740 119.950 -0.111 0.000 2.582 181 F HA 0.118 4.645 4.527 -0.000 0.000 0.290 181 F C 2.018 177.740 175.800 -0.130 0.000 1.115 181 F CA 0.148 58.077 58.000 -0.119 0.000 1.445 181 F CB -0.028 38.900 39.000 -0.121 0.000 1.126 181 F HN -0.101 nan 8.300 nan 0.000 0.574 182 L N 0.572 121.806 121.223 0.018 0.000 2.083 182 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 182 L C 1.741 178.532 176.870 -0.133 0.000 1.083 182 L CA 1.294 56.125 54.840 -0.015 0.000 0.752 182 L CB -0.568 41.540 42.059 0.081 0.000 0.899 182 L HN 0.235 nan 8.230 nan 0.000 0.433 183 I N -4.185 116.189 120.570 -0.327 0.000 3.856 183 I HA 0.255 4.425 4.170 -0.000 0.000 0.333 183 I C -0.112 175.859 176.117 -0.244 0.000 1.525 183 I CA -0.399 60.710 61.300 -0.319 0.000 1.173 183 I CB -0.024 37.666 38.000 -0.515 0.000 1.175 183 I HN -0.081 nan 8.210 nan 0.000 0.424 184 D N 1.422 121.699 120.400 -0.204 0.000 2.317 184 D HA 0.211 4.851 4.640 -0.000 0.000 0.234 184 D C 0.972 177.196 176.300 -0.127 0.000 1.112 184 D CA 0.017 53.904 54.000 -0.189 0.000 0.840 184 D CB 1.964 42.627 40.800 -0.229 0.000 1.078 184 D HN 0.129 nan 8.370 nan 0.000 0.486 185 S N 3.354 118.983 115.700 -0.119 0.000 2.420 185 S HA -0.189 4.281 4.470 -0.000 0.000 0.237 185 S C 1.696 176.226 174.600 -0.116 0.000 1.023 185 S CA 1.063 59.206 58.200 -0.096 0.000 0.991 185 S CB 0.074 63.226 63.200 -0.081 0.000 0.792 185 S HN 0.558 nan 8.310 nan 0.000 0.488 186 R N 0.812 121.220 120.500 -0.155 0.000 2.193 186 R HA 0.098 4.438 4.340 -0.000 0.000 0.213 186 R C 0.225 176.419 176.300 -0.178 0.000 1.055 186 R CA 0.538 56.487 56.100 -0.253 0.000 0.995 186 R CB -0.130 29.995 30.300 -0.291 0.000 0.893 186 R HN 0.300 nan 8.270 nan 0.000 0.459 187 D N 0.421 120.773 120.400 -0.079 0.000 2.277 187 D HA 0.008 4.648 4.640 -0.000 0.000 0.249 187 D C 0.591 176.879 176.300 -0.020 0.000 1.134 187 D CA -0.014 53.980 54.000 -0.011 0.000 0.863 187 D CB 1.227 42.070 40.800 0.072 0.000 1.143 187 D HN 0.047 nan 8.370 nan 0.000 0.458 188 T N 0.384 114.930 114.554 -0.013 0.000 3.145 188 T HA 0.169 4.519 4.350 -0.000 0.000 0.255 188 T C 0.338 175.037 174.700 -0.000 0.000 1.039 188 T CA -0.323 61.772 62.100 -0.009 0.000 0.928 188 T CB 0.170 69.034 68.868 -0.006 0.000 1.029 188 T HN 0.271 nan 8.240 nan 0.000 0.554 189 E N 0.767 120.968 120.200 0.002 0.000 2.789 189 E HA 0.188 4.538 4.350 -0.000 0.000 0.208 189 E C 0.931 177.532 176.600 0.002 0.000 0.988 189 E CA -0.068 56.332 56.400 -0.000 0.000 1.092 189 E CB 0.410 30.105 29.700 -0.008 0.000 1.066 189 E HN 0.390 nan 8.360 nan 0.000 0.465 190 T N 1.187 115.745 114.554 0.008 0.000 2.759 190 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 190 T C 1.262 175.974 174.700 0.020 0.000 1.042 190 T CA 1.302 63.411 62.100 0.015 0.000 1.140 190 T CB 0.062 68.938 68.868 0.013 0.000 0.864 190 T HN 0.210 nan 8.240 nan 0.000 0.455 191 D N 0.430 120.840 120.400 0.017 0.000 2.183 191 D HA -0.023 4.617 4.640 -0.000 0.000 0.203 191 D C 2.322 178.634 176.300 0.020 0.000 0.969 191 D CA 0.744 54.757 54.000 0.021 0.000 0.842 191 D CB -0.139 40.672 40.800 0.019 0.000 0.957 191 D HN 0.340 nan 8.370 nan 0.000 0.484 192 S N 0.528 116.235 115.700 0.012 0.000 2.387 192 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 192 S C 1.935 176.538 174.600 0.004 0.000 1.026 192 S CA 0.644 58.849 58.200 0.008 0.000 0.972 192 S CB 0.166 63.366 63.200 0.001 0.000 0.814 192 S HN 0.125 nan 8.310 nan 0.000 0.477 193 R N 0.369 120.869 120.500 -0.000 0.000 2.073 193 R HA 0.044 4.384 4.340 -0.000 0.000 0.234 193 R C 2.350 178.659 176.300 0.015 0.000 1.134 193 R CA 1.648 57.744 56.100 -0.007 0.000 0.952 193 R CB -0.553 29.744 30.300 -0.007 0.000 0.850 193 R HN 0.416 nan 8.270 nan 0.000 0.433 194 L N 0.642 121.883 121.223 0.031 0.000 2.131 194 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 194 L C 1.692 178.594 176.870 0.053 0.000 1.092 194 L CA 1.003 55.871 54.840 0.047 0.000 0.759 194 L CB -0.437 41.655 42.059 0.055 0.000 0.903 194 L HN 0.164 nan 8.230 nan 0.000 0.435 195 D N 0.232 120.658 120.400 0.043 0.000 2.178 195 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 195 D C 2.138 178.467 176.300 0.049 0.000 0.974 195 D CA 1.453 55.482 54.000 0.047 0.000 0.841 195 D CB -0.114 40.707 40.800 0.035 0.000 0.953 195 D HN 0.365 nan 8.370 nan 0.000 0.478 196 G N 0.307 109.129 108.800 0.035 0.000 2.484 196 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 196 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 196 G C 1.470 176.399 174.900 0.049 0.000 1.130 196 G CA 0.120 45.240 45.100 0.032 0.000 0.784 196 G HN 0.260 nan 8.290 nan 0.000 0.543 197 L N 0.634 121.891 121.223 0.057 0.000 2.667 197 L HA 0.218 4.558 4.340 -0.000 0.000 0.232 197 L C 1.989 178.933 176.870 0.124 0.000 1.138 197 L CA -0.097 54.785 54.840 0.070 0.000 0.921 197 L CB 0.666 42.745 42.059 0.034 0.000 1.180 197 L HN -0.007 nan 8.230 nan 0.000 0.487 198 S N -0.319 115.467 115.700 0.142 0.000 2.607 198 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 198 S C 0.809 175.545 174.600 0.227 0.000 0.969 198 S CA 0.004 58.330 58.200 0.210 0.000 0.927 198 S CB -0.579 62.711 63.200 0.151 0.000 0.772 198 S HN 0.557 nan 8.310 nan 0.000 0.533 199 D N 1.597 122.119 120.400 0.203 0.000 2.273 199 D HA 0.097 4.737 4.640 -0.000 0.000 0.247 199 D C 1.246 177.693 176.300 0.246 0.000 1.313 199 D CA 0.213 54.336 54.000 0.205 0.000 0.974 199 D CB 0.545 41.480 40.800 0.225 0.000 1.157 199 D HN 0.098 nan 8.370 nan 0.000 0.533 200 A N -1.234 121.696 122.820 0.182 0.000 2.072 200 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 200 A C 1.704 179.222 177.584 -0.110 0.000 1.156 200 A CA 0.393 52.424 52.037 -0.010 0.000 0.701 200 A CB -0.439 18.429 19.000 -0.220 0.000 0.816 200 A HN 0.469 nan 8.150 nan 0.000 0.458 201 F N -0.975 119.083 119.950 0.179 0.000 2.390 201 F HA 0.082 4.609 4.527 0.000 0.000 0.281 201 F C 2.586 178.542 175.800 0.260 0.000 1.016 201 F CA 0.867 58.979 58.000 0.187 0.000 1.286 201 F CB -0.810 38.291 39.000 0.169 0.000 1.134 201 F HN 0.041 nan 8.300 nan 0.000 0.597 202 S N 0.564 116.516 115.700 0.420 0.000 2.451 202 S HA -0.250 4.220 4.470 -0.000 0.000 0.272 202 S C 1.923 176.697 174.600 0.291 0.000 1.136 202 S CA 2.260 60.631 58.200 0.286 0.000 1.209 202 S CB -0.785 62.517 63.200 0.170 0.000 1.130 202 S HN 0.162 nan 8.310 nan 0.000 0.440 203 V N -1.195 118.810 119.914 0.153 0.000 3.013 203 V HA 0.215 4.335 4.120 -0.000 0.000 0.238 203 V C 1.267 177.266 176.094 -0.158 0.000 1.161 203 V CA 0.494 62.779 62.300 -0.024 0.000 1.170 203 V CB -0.490 31.125 31.823 -0.347 0.000 0.917 203 V HN 0.406 nan 8.190 nan 0.000 0.478 204 F N 0.941 120.914 119.950 0.038 0.000 2.773 204 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 204 F C 2.112 177.782 175.800 -0.216 0.000 1.204 204 F CA 0.489 58.449 58.000 -0.066 0.000 1.454 204 F CB -0.278 38.685 39.000 -0.062 0.000 1.117 204 F HN 0.027 nan 8.300 nan 0.000 0.590 205 R N -0.542 119.774 120.500 -0.307 0.000 2.275 205 R HA 0.028 4.368 4.340 -0.000 0.000 0.199 205 R C 0.526 176.210 176.300 -1.027 0.000 0.989 205 R CA 0.009 55.690 56.100 -0.697 0.000 1.016 205 R CB -1.216 28.566 30.300 -0.863 0.000 0.918 205 R HN 0.248 nan 8.270 nan 0.000 0.473 206 C N 3.014 121.883 119.300 -0.719 0.000 2.624 206 C HA 0.102 4.562 4.460 -0.000 0.000 0.397 206 C C 1.036 175.885 174.990 -0.234 0.000 1.331 206 C CA -0.447 58.312 59.018 -0.432 0.000 1.716 206 C CB -0.611 27.068 27.740 -0.102 0.000 2.452 206 C HN 0.422 nan 8.230 nan 0.000 0.586 207 H N 3.059 122.054 119.070 -0.124 0.000 2.505 207 H HA 0.186 4.742 4.556 -0.000 0.000 0.289 207 H C 1.299 176.596 175.328 -0.052 0.000 1.052 207 H CA 0.444 56.449 56.048 -0.071 0.000 1.156 207 H CB -0.151 29.573 29.762 -0.064 0.000 1.507 207 H HN 0.879 nan 8.280 nan 0.000 0.548 208 S N 0.595 116.320 115.700 0.042 0.000 3.631 208 S HA -0.158 4.312 4.470 -0.000 0.000 0.366 208 S C 1.453 176.057 174.600 0.007 0.000 0.993 208 S CA 0.324 58.531 58.200 0.010 0.000 1.167 208 S CB -1.701 61.505 63.200 0.011 0.000 0.909 208 S HN 0.474 nan 8.310 nan 0.000 0.478 209 I N 0.092 120.661 120.570 -0.002 0.000 2.617 209 I HA -0.004 4.166 4.170 -0.000 0.000 0.256 209 I C 1.647 177.746 176.117 -0.030 0.000 1.167 209 I CA 0.965 62.256 61.300 -0.015 0.000 1.469 209 I CB -0.136 37.840 38.000 -0.039 0.000 1.098 209 I HN 0.544 nan 8.210 nan 0.000 0.436 210 M N 0.104 119.681 119.600 -0.038 0.000 2.653 210 M HA -0.298 4.182 4.480 -0.000 0.000 0.203 210 M C 0.575 176.847 176.300 -0.046 0.000 0.502 210 M CA 0.550 55.825 55.300 -0.041 0.000 0.601 210 M CB -2.092 30.489 32.600 -0.032 0.000 2.228 210 M HN 0.375 nan 8.290 nan 0.000 0.711 211 N N -0.227 118.437 118.700 -0.060 0.000 2.376 211 N HA -0.060 4.680 4.740 -0.000 0.000 0.177 211 N C 1.785 177.258 175.510 -0.062 0.000 1.024 211 N CA 1.285 54.299 53.050 -0.060 0.000 0.893 211 N CB 0.104 38.542 38.487 -0.083 0.000 0.980 211 N HN 0.832 nan 8.380 nan 0.000 0.439 212 C N -0.198 119.058 119.300 -0.072 0.000 2.436 212 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 212 C C 2.590 177.545 174.990 -0.058 0.000 1.241 212 C CA 0.017 58.992 59.018 -0.073 0.000 1.721 212 C CB -1.258 26.434 27.740 -0.079 0.000 2.043 212 C HN 0.081 nan 8.230 nan 0.000 0.472 213 V N 1.850 121.731 119.914 -0.054 0.000 2.332 213 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 213 V C 3.073 179.143 176.094 -0.040 0.000 1.055 213 V CA 2.504 64.776 62.300 -0.047 0.000 1.038 213 V CB -1.358 30.438 31.823 -0.045 0.000 0.651 213 V HN 0.772 nan 8.190 nan 0.000 0.450 214 S N 0.481 116.158 115.700 -0.038 0.000 2.374 214 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 214 S C 1.749 176.331 174.600 -0.030 0.000 1.037 214 S CA 2.151 60.333 58.200 -0.031 0.000 1.024 214 S CB -0.245 62.939 63.200 -0.028 0.000 0.861 214 S HN 0.675 nan 8.310 nan 0.000 0.456 215 V N -0.982 118.911 119.914 -0.036 0.000 3.578 215 V HA 0.420 4.540 4.120 -0.000 0.000 0.290 215 V C 0.941 177.011 176.094 -0.040 0.000 1.376 215 V CA -0.271 62.007 62.300 -0.036 0.000 1.083 215 V CB -1.226 30.575 31.823 -0.036 0.000 0.911 215 V HN 0.570 nan 8.190 nan 0.000 0.433 216 C N 3.528 122.803 119.300 -0.042 0.000 2.663 216 C HA 0.373 4.833 4.460 -0.000 0.000 0.398 216 C C 0.055 175.022 174.990 -0.039 0.000 1.356 216 C CA -0.554 58.439 59.018 -0.043 0.000 1.629 216 C CB 0.365 28.079 27.740 -0.044 0.000 2.402 216 C HN 0.486 nan 8.230 nan 0.000 0.598 217 P HA -0.156 nan 4.420 nan 0.000 0.217 217 P C 0.965 178.243 177.300 -0.036 0.000 1.151 217 P CA 1.659 64.738 63.100 -0.034 0.000 0.849 217 P CB 0.045 31.725 31.700 -0.033 0.000 0.787 218 K N -1.545 118.829 120.400 -0.043 0.000 2.437 218 K HA 0.252 4.572 4.320 -0.000 0.000 0.198 218 K C 1.185 177.755 176.600 -0.050 0.000 1.024 218 K CA 0.569 56.825 56.287 -0.052 0.000 1.148 218 K CB -0.919 31.539 32.500 -0.070 0.000 0.860 218 K HN 0.193 nan 8.250 nan 0.000 0.515 219 G N 2.096 110.871 108.800 -0.041 0.000 2.305 219 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 219 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 219 G C 0.070 174.946 174.900 -0.040 0.000 1.036 219 G CA 0.193 45.271 45.100 -0.037 0.000 0.887 219 G HN 0.267 nan 8.290 nan 0.000 0.505 220 L N -0.698 120.498 121.223 -0.045 0.000 2.456 220 L HA 0.458 4.798 4.340 -0.000 0.000 0.257 220 L C 0.706 177.550 176.870 -0.045 0.000 1.162 220 L CA -0.885 53.928 54.840 -0.045 0.000 0.808 220 L CB 0.842 42.872 42.059 -0.048 0.000 1.136 220 L HN 0.155 nan 8.230 nan 0.000 0.466 221 N N 0.983 119.655 118.700 -0.047 0.000 2.804 221 N HA 0.264 5.004 4.740 -0.000 0.000 0.251 221 N C -2.184 173.275 175.510 -0.085 0.000 1.250 221 N CA -1.867 51.145 53.050 -0.063 0.000 0.820 221 N CB 1.255 39.704 38.487 -0.064 0.000 1.156 221 N HN 0.167 nan 8.380 nan 0.000 0.512 222 P HA -0.125 nan 4.420 nan 0.000 0.216 222 P C 1.417 178.645 177.300 -0.119 0.000 1.150 222 P CA 1.561 64.607 63.100 -0.090 0.000 0.837 222 P CB 0.206 31.861 31.700 -0.076 0.000 0.786 223 T N -1.790 112.701 114.554 -0.104 0.000 2.635 223 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 223 T C 1.959 176.554 174.700 -0.174 0.000 1.040 223 T CA 1.385 63.420 62.100 -0.108 0.000 1.156 223 T CB -0.905 67.916 68.868 -0.078 0.000 0.863 223 T HN 0.024 nan 8.240 nan 0.000 0.430 224 R N 1.298 121.671 120.500 -0.212 0.000 2.105 224 R HA 0.025 4.365 4.340 -0.000 0.000 0.239 224 R C 2.729 178.624 176.300 -0.674 0.000 1.135 224 R CA 1.391 57.277 56.100 -0.357 0.000 0.967 224 R CB -0.726 29.405 30.300 -0.281 0.000 0.861 224 R HN 0.567 nan 8.270 nan 0.000 0.442 225 A N 0.558 123.070 122.820 -0.513 0.000 1.929 225 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 225 A C 2.083 179.321 177.584 -0.576 0.000 1.176 225 A CA 0.963 52.607 52.037 -0.656 0.000 0.628 225 A CB -0.312 18.529 19.000 -0.264 0.000 0.816 225 A HN 0.325 nan 8.150 nan 0.000 0.444 226 I N -0.225 120.150 120.570 -0.325 0.000 2.315 226 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 226 I C 2.598 178.581 176.117 -0.223 0.000 1.117 226 I CA 1.028 62.194 61.300 -0.223 0.000 1.404 226 I CB -0.432 37.490 38.000 -0.130 0.000 1.071 226 I HN 0.405 nan 8.210 nan 0.000 0.419 227 G N -0.435 108.224 108.800 -0.236 0.000 2.422 227 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 227 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 227 G C 1.408 176.295 174.900 -0.021 0.000 1.140 227 G CA 0.610 45.639 45.100 -0.119 0.000 0.775 227 G HN 0.480 nan 8.290 nan 0.000 0.545 228 H N -0.384 118.508 119.070 -0.297 0.000 2.436 228 H HA 0.157 4.713 4.556 -0.000 0.000 0.294 228 H C 2.549 177.753 175.328 -0.207 0.000 1.048 228 H CA 0.271 56.141 56.048 -0.297 0.000 1.353 228 H CB 0.242 29.646 29.762 -0.597 0.000 1.414 228 H HN 0.279 nan 8.280 nan 0.000 0.536 229 I N 1.213 121.696 120.570 -0.144 0.000 2.179 229 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 229 I C 2.221 178.317 176.117 -0.035 0.000 1.088 229 I CA 1.316 62.591 61.300 -0.042 0.000 1.357 229 I CB -0.185 37.765 38.000 -0.082 0.000 1.051 229 I HN 0.194 nan 8.210 nan 0.000 0.409 230 K N 0.547 120.892 120.400 -0.091 0.000 2.074 230 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 230 K C 2.259 178.898 176.600 0.066 0.000 1.048 230 K CA 1.908 58.164 56.287 -0.052 0.000 0.926 230 K CB -0.160 32.314 32.500 -0.044 0.000 0.713 230 K HN 0.256 nan 8.250 nan 0.000 0.444 231 S N 1.106 116.837 115.700 0.052 0.000 2.368 231 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 231 S C 1.945 176.583 174.600 0.064 0.000 1.029 231 S CA 1.233 59.468 58.200 0.060 0.000 0.988 231 S CB -0.142 63.081 63.200 0.039 0.000 0.838 231 S HN 0.248 nan 8.310 nan 0.000 0.462 232 M N 1.056 120.698 119.600 0.069 0.000 2.080 232 M HA -0.099 4.381 4.480 -0.000 0.000 0.260 232 M C 2.062 178.409 176.300 0.078 0.000 1.068 232 M CA 1.407 56.752 55.300 0.076 0.000 1.109 232 M CB -0.849 31.812 32.600 0.101 0.000 1.342 232 M HN 0.260 nan 8.290 nan 0.000 0.405 233 L N 0.117 121.396 121.223 0.093 0.000 2.043 233 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 233 L C 2.403 179.347 176.870 0.123 0.000 1.075 233 L CA 1.293 56.209 54.840 0.128 0.000 0.752 233 L CB -0.781 41.400 42.059 0.204 0.000 0.891 233 L HN 0.362 nan 8.230 nan 0.000 0.432 234 L N -0.878 120.417 121.223 0.119 0.000 2.093 234 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 234 L C 2.658 179.563 176.870 0.058 0.000 1.085 234 L CA 0.877 55.769 54.840 0.086 0.000 0.755 234 L CB -0.408 41.698 42.059 0.080 0.000 0.904 234 L HN 0.285 nan 8.230 nan 0.000 0.435 235 Q N 0.512 120.345 119.800 0.054 0.000 2.079 235 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 235 Q C 2.285 178.308 176.000 0.038 0.000 0.974 235 Q CA 1.617 57.444 55.803 0.039 0.000 0.840 235 Q CB -0.087 28.672 28.738 0.035 0.000 0.898 235 Q HN 0.229 nan 8.270 nan 0.000 0.430 236 R N -0.552 119.976 120.500 0.048 0.000 2.200 236 R HA 0.108 4.448 4.340 -0.000 0.000 0.208 236 R C -0.040 176.286 176.300 0.043 0.000 1.033 236 R CA 0.880 57.006 56.100 0.043 0.000 1.000 236 R CB 0.210 30.539 30.300 0.048 0.000 0.906 236 R HN 0.294 nan 8.270 nan 0.000 0.462 237 N N 0.045 118.775 118.700 0.050 0.000 2.644 237 N HA 0.298 5.038 4.740 -0.000 0.000 0.313 237 N C -1.385 174.142 175.510 0.028 0.000 1.863 237 N CA -0.312 52.762 53.050 0.041 0.000 0.918 237 N CB 1.756 40.276 38.487 0.054 0.000 1.320 237 N HN 0.112 nan 8.380 nan 0.000 0.490 238 A N 0.000 122.834 122.820 0.023 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 0.014 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486