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 3ae1_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.309 177.300 0.015 0.000 1.155 9 P CA 0.000 63.109 63.100 0.015 0.000 0.800 9 P CB 0.000 31.707 31.700 0.012 0.000 0.726 10 R N 2.458 122.969 120.500 0.019 0.000 3.009 10 R HA 0.439 4.778 4.340 -0.001 0.000 0.278 10 R C -1.254 175.061 176.300 0.024 0.000 1.515 10 R CA -0.400 55.710 56.100 0.017 0.000 1.055 10 R CB 0.636 30.946 30.300 0.016 0.000 1.345 10 R HN 0.444 nan 8.270 nan 0.000 0.421 11 I N 3.319 123.901 120.570 0.019 0.000 2.385 11 I HA 0.331 4.501 4.170 -0.001 0.000 0.294 11 I C -0.139 175.981 176.117 0.004 0.000 0.988 11 I CA -0.584 60.732 61.300 0.027 0.000 1.265 11 I CB 1.601 39.617 38.000 0.026 0.000 1.388 11 I HN 0.321 nan 8.210 nan 0.000 0.480 12 K N 6.350 126.756 120.400 0.011 0.000 2.324 12 K HA 0.446 4.766 4.320 -0.001 0.000 0.253 12 K C -1.155 175.365 176.600 -0.134 0.000 0.932 12 K CA -0.647 55.581 56.287 -0.099 0.000 0.799 12 K CB 1.380 33.795 32.500 -0.141 0.000 1.154 12 K HN 0.333 nan 8.250 nan 0.000 0.425 13 K N 3.353 123.615 120.400 -0.230 0.000 2.172 13 K HA 0.360 4.679 4.320 -0.001 0.000 0.276 13 K C -1.011 175.378 176.600 -0.351 0.000 1.013 13 K CA -0.484 55.712 56.287 -0.152 0.000 0.913 13 K CB 0.718 33.166 32.500 -0.085 0.000 1.055 13 K HN 0.418 nan 8.250 nan 0.000 0.461 14 F N 1.269 121.253 119.950 0.057 0.000 2.460 14 F HA 0.340 4.866 4.527 -0.001 0.000 0.341 14 F C 0.134 175.970 175.800 0.060 0.000 1.130 14 F CA -0.847 57.191 58.000 0.064 0.000 0.962 14 F CB 1.794 40.848 39.000 0.090 0.000 1.171 14 F HN 0.450 nan 8.300 nan 0.000 0.436 15 A N 5.887 128.797 122.820 0.150 0.000 2.252 15 A HA 0.788 5.107 4.320 -0.001 0.000 0.309 15 A C -0.560 177.043 177.584 0.031 0.000 1.285 15 A CA -0.369 51.700 52.037 0.054 0.000 0.900 15 A CB -0.030 18.974 19.000 0.006 0.000 1.157 15 A HN 0.747 nan 8.150 nan 0.000 0.536 16 I N 2.106 122.690 120.570 0.024 0.000 2.465 16 I HA 0.196 4.365 4.170 -0.001 0.000 0.291 16 I C -0.593 175.469 176.117 -0.090 0.000 1.014 16 I CA -0.800 60.502 61.300 0.004 0.000 1.093 16 I CB 1.792 39.883 38.000 0.152 0.000 1.267 16 I HN 0.736 nan 8.210 nan 0.000 0.431 17 Y N 6.893 127.006 120.300 -0.311 0.000 2.544 17 Y HA 0.231 4.781 4.550 -0.001 0.000 0.330 17 Y C -0.218 175.611 175.900 -0.118 0.000 1.136 17 Y CA 0.261 58.195 58.100 -0.278 0.000 1.417 17 Y CB 0.268 38.546 38.460 -0.302 0.000 1.229 17 Y HN 0.425 nan 8.280 nan 0.000 0.532 18 R N 5.556 125.727 120.500 -0.549 0.000 2.628 18 R HA 0.293 4.633 4.340 -0.001 0.000 0.288 18 R C -2.103 174.038 176.300 -0.265 0.000 0.980 18 R CA -0.898 54.990 56.100 -0.352 0.000 0.891 18 R CB 1.831 31.885 30.300 -0.410 0.000 1.188 18 R HN 0.902 nan 8.270 nan 0.000 0.450 19 W N 2.549 123.732 121.300 -0.196 0.000 3.439 19 W HA 0.250 4.909 4.660 -0.001 0.000 0.323 19 W C -1.558 174.972 176.519 0.019 0.000 1.174 19 W CA -0.481 56.825 57.345 -0.066 0.000 1.224 19 W CB 1.442 30.870 29.460 -0.053 0.000 1.348 19 W HN 0.375 nan 8.180 nan 0.000 0.498 20 D N 6.701 126.707 120.400 -0.657 0.000 2.381 20 D HA 0.375 5.015 4.640 -0.001 0.000 0.235 20 D C -1.756 173.841 176.300 -1.171 0.000 1.068 20 D CA -2.099 51.507 54.000 -0.656 0.000 0.832 20 D CB 2.885 43.493 40.800 -0.320 0.000 1.101 20 D HN 0.089 nan 8.370 nan 0.000 0.515 21 P HA 0.060 nan 4.420 nan 0.000 0.227 21 P C 0.505 177.566 177.300 -0.398 0.000 1.161 21 P CA 0.492 63.042 63.100 -0.916 0.000 0.788 21 P CB 0.644 32.061 31.700 -0.470 0.000 0.822 22 D N -0.744 119.474 120.400 -0.304 0.000 2.333 22 D HA -0.016 4.623 4.640 -0.001 0.000 0.208 22 D C 0.801 177.013 176.300 -0.148 0.000 0.984 22 D CA 0.508 54.406 54.000 -0.169 0.000 0.873 22 D CB 0.244 40.969 40.800 -0.124 0.000 0.935 22 D HN 0.218 nan 8.370 nan 0.000 0.521 23 K N 1.596 121.879 120.400 -0.194 0.000 2.249 23 K HA 0.118 4.438 4.320 -0.001 0.000 0.280 23 K C -0.480 176.055 176.600 -0.109 0.000 1.033 23 K CA -0.101 56.103 56.287 -0.138 0.000 0.946 23 K CB 0.828 33.241 32.500 -0.144 0.000 1.005 23 K HN -0.221 nan 8.250 nan 0.000 0.469 24 T N 2.569 117.087 114.554 -0.061 0.000 2.769 24 T HA 0.153 4.503 4.350 -0.001 0.000 0.293 24 T C 0.872 175.567 174.700 -0.009 0.000 0.931 24 T CA 0.555 62.638 62.100 -0.028 0.000 1.139 24 T CB 0.536 69.393 68.868 -0.018 0.000 0.881 24 T HN 0.864 nan 8.240 nan 0.000 0.532 25 G N 3.319 112.133 108.800 0.024 0.000 2.198 25 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 25 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 25 G C -0.159 174.785 174.900 0.072 0.000 1.025 25 G CA 0.068 45.203 45.100 0.058 0.000 0.769 25 G HN 0.847 nan 8.290 nan 0.000 0.507 26 D N 0.512 120.950 120.400 0.063 0.000 2.308 26 D HA 0.523 5.163 4.640 -0.001 0.000 0.251 26 D C 0.668 177.165 176.300 0.330 0.000 1.127 26 D CA -0.128 53.920 54.000 0.079 0.000 0.876 26 D CB 0.463 41.229 40.800 -0.056 0.000 1.176 26 D HN 0.642 nan 8.370 nan 0.000 0.446 27 K N 2.507 123.079 120.400 0.287 0.000 2.281 27 K HA 0.688 5.007 4.320 -0.001 0.000 0.242 27 K C -2.730 174.076 176.600 0.343 0.000 0.971 27 K CA -1.960 54.528 56.287 0.336 0.000 0.834 27 K CB 1.359 33.950 32.500 0.152 0.000 1.181 27 K HN 0.085 nan 8.250 nan 0.000 0.435 28 P HA -0.056 nan 4.420 nan 0.000 0.264 28 P C -1.259 176.088 177.300 0.079 0.000 1.183 28 P CA 0.521 63.616 63.100 -0.008 0.000 0.763 28 P CB 0.182 31.808 31.700 -0.124 0.000 0.807 29 H N 1.306 120.260 119.070 -0.194 0.000 3.037 29 H HA 0.442 4.998 4.556 -0.001 0.000 0.355 29 H C -1.269 173.974 175.328 -0.143 0.000 1.263 29 H CA -1.072 54.911 56.048 -0.107 0.000 1.129 29 H CB 0.580 30.312 29.762 -0.050 0.000 1.861 29 H HN 0.105 nan 8.280 nan 0.000 0.546 30 M N 1.893 121.419 119.600 -0.122 0.000 2.209 30 M HA 0.315 4.795 4.480 -0.001 0.000 0.355 30 M C -0.064 176.138 176.300 -0.165 0.000 1.171 30 M CA -0.178 55.017 55.300 -0.175 0.000 1.069 30 M CB 1.286 33.845 32.600 -0.069 0.000 1.622 30 M HN 0.694 nan 8.290 nan 0.000 0.459 31 Q N 1.426 121.094 119.800 -0.220 0.000 2.340 31 Q HA 0.490 4.830 4.340 -0.001 0.000 0.268 31 Q C -1.181 174.599 176.000 -0.366 0.000 1.031 31 Q CA -0.355 55.286 55.803 -0.269 0.000 0.804 31 Q CB 1.857 30.415 28.738 -0.301 0.000 1.286 31 Q HN 0.731 nan 8.270 nan 0.000 0.448 32 T N 3.103 117.425 114.554 -0.386 0.000 2.875 32 T HA 0.486 4.835 4.350 -0.001 0.000 0.284 32 T C -1.093 173.325 174.700 -0.471 0.000 0.995 32 T CA -0.176 61.759 62.100 -0.275 0.000 1.060 32 T CB 0.382 69.180 68.868 -0.117 0.000 0.967 32 T HN 0.361 nan 8.240 nan 0.000 0.476 33 Y N 0.743 121.101 120.300 0.097 0.000 2.477 33 Y HA 0.431 4.980 4.550 -0.001 0.000 0.347 33 Y C 0.345 176.339 175.900 0.157 0.000 0.981 33 Y CA -1.307 56.857 58.100 0.107 0.000 1.033 33 Y CB 1.746 40.260 38.460 0.089 0.000 1.245 33 Y HN 0.649 nan 8.280 nan 0.000 0.455 34 E N 3.030 123.390 120.200 0.267 0.000 2.183 34 E HA 0.672 5.022 4.350 -0.001 0.000 0.271 34 E C -1.410 175.308 176.600 0.197 0.000 0.919 34 E CA -0.779 55.740 56.400 0.199 0.000 0.781 34 E CB 2.151 31.915 29.700 0.107 0.000 1.140 34 E HN 0.345 nan 8.360 nan 0.000 0.402 35 I N 2.440 123.136 120.570 0.211 0.000 2.533 35 I HA 0.152 4.321 4.170 -0.001 0.000 0.290 35 I C -0.869 175.325 176.117 0.127 0.000 1.056 35 I CA -0.908 60.497 61.300 0.175 0.000 1.057 35 I CB 1.797 39.939 38.000 0.236 0.000 1.240 35 I HN 0.708 nan 8.210 nan 0.000 0.423 36 D N 6.335 126.785 120.400 0.083 0.000 2.374 36 D HA 0.198 4.837 4.640 -0.001 0.000 0.240 36 D C 1.155 177.491 176.300 0.059 0.000 1.229 36 D CA -0.013 54.023 54.000 0.060 0.000 0.895 36 D CB 0.742 41.568 40.800 0.042 0.000 1.046 36 D HN 0.417 nan 8.370 nan 0.000 0.498 37 L N 3.129 124.391 121.223 0.065 0.000 2.353 37 L HA -0.132 4.207 4.340 -0.001 0.000 0.220 37 L C 1.573 178.467 176.870 0.041 0.000 1.133 37 L CA 0.686 55.564 54.840 0.064 0.000 0.798 37 L CB -0.359 41.739 42.059 0.065 0.000 0.922 37 L HN 0.412 nan 8.230 nan 0.000 0.445 38 N N 0.340 119.059 118.700 0.032 0.000 2.309 38 N HA -0.137 4.603 4.740 -0.001 0.000 0.182 38 N C 0.563 176.085 175.510 0.020 0.000 1.018 38 N CA 0.912 53.976 53.050 0.023 0.000 0.876 38 N CB -0.088 38.410 38.487 0.019 0.000 0.972 38 N HN 0.451 nan 8.380 nan 0.000 0.434 39 N N -0.331 118.382 118.700 0.022 0.000 2.451 39 N HA 0.233 4.972 4.740 -0.001 0.000 0.264 39 N C -1.316 174.202 175.510 0.013 0.000 1.167 39 N CA -0.234 52.825 53.050 0.016 0.000 0.898 39 N CB 0.602 39.098 38.487 0.016 0.000 1.176 39 N HN 0.109 nan 8.380 nan 0.000 0.507 40 C N -0.548 118.761 119.300 0.015 0.000 3.086 40 C HA 0.702 5.161 4.460 -0.001 0.000 0.311 40 C C 0.723 175.718 174.990 0.009 0.000 1.260 40 C CA -0.570 58.454 59.018 0.009 0.000 1.426 40 C CB 0.502 28.253 27.740 0.019 0.000 1.826 40 C HN 0.473 nan 8.230 nan 0.000 0.474 41 G N 3.240 112.039 108.800 -0.001 0.000 2.634 41 G HA2 0.431 4.390 3.960 -0.001 0.000 0.255 41 G HA3 0.431 4.390 3.960 -0.001 0.000 0.255 41 G C -1.754 173.150 174.900 0.008 0.000 1.205 41 G CA -0.461 44.639 45.100 -0.000 0.000 0.884 41 G HN 0.620 nan 8.290 nan 0.000 0.549 42 P HA 0.016 nan 4.420 nan 0.000 0.222 42 P C 0.715 178.028 177.300 0.021 0.000 1.153 42 P CA 0.805 63.917 63.100 0.019 0.000 0.798 42 P CB 0.188 31.896 31.700 0.013 0.000 0.796 43 M N -1.262 118.341 119.600 0.004 0.000 2.283 43 M HA 0.088 4.567 4.480 -0.001 0.000 0.314 43 M C 1.592 177.878 176.300 -0.024 0.000 1.153 43 M CA -0.684 54.613 55.300 -0.005 0.000 1.084 43 M CB 0.257 32.846 32.600 -0.019 0.000 1.468 43 M HN -0.320 nan 8.290 nan 0.000 0.474 44 V N 1.198 121.094 119.914 -0.029 0.000 2.358 44 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 44 V C 2.141 178.110 176.094 -0.208 0.000 1.047 44 V CA 1.289 63.544 62.300 -0.077 0.000 1.035 44 V CB -0.824 30.980 31.823 -0.032 0.000 0.658 44 V HN 0.766 nan 8.190 nan 0.000 0.452 45 L N 0.532 121.650 121.223 -0.175 0.000 2.042 45 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 45 L C 2.185 178.935 176.870 -0.200 0.000 1.076 45 L CA 2.025 56.729 54.840 -0.227 0.000 0.749 45 L CB -0.877 41.105 42.059 -0.127 0.000 0.893 45 L HN 0.327 nan 8.230 nan 0.000 0.432 46 D N -0.126 120.197 120.400 -0.129 0.000 2.133 46 D HA -0.229 4.411 4.640 -0.001 0.000 0.195 46 D C 2.124 178.334 176.300 -0.150 0.000 0.997 46 D CA 1.678 55.619 54.000 -0.098 0.000 0.840 46 D CB -0.153 40.613 40.800 -0.057 0.000 0.947 46 D HN 0.533 nan 8.370 nan 0.000 0.452 47 A N 0.776 123.455 122.820 -0.234 0.000 1.898 47 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 47 A C 2.461 179.774 177.584 -0.451 0.000 1.181 47 A CA 0.689 52.500 52.037 -0.376 0.000 0.620 47 A CB -0.735 17.867 19.000 -0.664 0.000 0.819 47 A HN 0.165 nan 8.150 nan 0.000 0.442 48 L N -0.450 120.475 121.223 -0.497 0.000 2.012 48 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 48 L C 2.437 179.132 176.870 -0.291 0.000 1.073 48 L CA 1.542 56.039 54.840 -0.572 0.000 0.748 48 L CB -0.509 40.983 42.059 -0.946 0.000 0.891 48 L HN 0.405 nan 8.230 nan 0.000 0.431 49 I N -0.646 119.852 120.570 -0.119 0.000 2.439 49 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 49 I C 2.599 178.715 176.117 -0.001 0.000 1.139 49 I CA 0.992 62.362 61.300 0.117 0.000 1.438 49 I CB -0.340 37.730 38.000 0.116 0.000 1.085 49 I HN 0.225 nan 8.210 nan 0.000 0.427 50 K N 1.722 122.073 120.400 -0.081 0.000 2.026 50 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 50 K C 2.221 178.763 176.600 -0.097 0.000 1.048 50 K CA 1.913 58.152 56.287 -0.079 0.000 0.929 50 K CB -0.161 32.286 32.500 -0.089 0.000 0.713 50 K HN 0.405 nan 8.250 nan 0.000 0.439 51 I N -0.417 120.049 120.570 -0.174 0.000 2.439 51 I HA -0.117 4.053 4.170 -0.001 0.000 0.251 51 I C 2.019 178.024 176.117 -0.187 0.000 1.139 51 I CA 1.412 62.570 61.300 -0.236 0.000 1.438 51 I CB -0.288 37.416 38.000 -0.493 0.000 1.085 51 I HN -0.043 nan 8.210 nan 0.000 0.427 52 K N 1.455 121.795 120.400 -0.100 0.000 2.097 52 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 52 K C 1.738 178.319 176.600 -0.032 0.000 1.049 52 K CA 1.974 58.248 56.287 -0.020 0.000 0.933 52 K CB -0.354 32.225 32.500 0.132 0.000 0.717 52 K HN 0.405 nan 8.250 nan 0.000 0.442 53 N N 0.068 118.753 118.700 -0.025 0.000 2.368 53 N HA -0.014 4.725 4.740 -0.001 0.000 0.176 53 N C 0.793 176.291 175.510 -0.021 0.000 1.021 53 N CA 1.122 54.160 53.050 -0.021 0.000 0.888 53 N CB 0.368 38.847 38.487 -0.013 0.000 0.995 53 N HN 0.427 nan 8.380 nan 0.000 0.437 54 E N -1.075 119.110 120.200 -0.026 0.000 2.441 54 E HA 0.202 4.552 4.350 -0.001 0.000 0.212 54 E C 0.949 177.548 176.600 -0.002 0.000 0.840 54 E CA 0.027 56.419 56.400 -0.012 0.000 1.143 54 E CB 0.933 30.628 29.700 -0.009 0.000 1.153 54 E HN 0.103 nan 8.360 nan 0.000 0.539 55 I N 0.501 121.063 120.570 -0.014 0.000 3.341 55 I HA 0.133 4.303 4.170 -0.001 0.000 0.243 55 I C 0.277 176.414 176.117 0.033 0.000 1.094 55 I CA 0.632 61.947 61.300 0.025 0.000 1.507 55 I CB -0.281 37.751 38.000 0.053 0.000 1.441 55 I HN -0.088 nan 8.210 nan 0.000 0.465 56 D N 0.494 120.881 120.400 -0.021 0.000 2.575 56 D HA 0.223 4.862 4.640 -0.001 0.000 0.250 56 D C 0.341 176.620 176.300 -0.035 0.000 1.279 56 D CA -0.123 53.884 54.000 0.012 0.000 0.925 56 D CB 1.213 42.083 40.800 0.117 0.000 1.261 56 D HN 0.062 nan 8.370 nan 0.000 0.567 57 S N 1.206 116.896 115.700 -0.017 0.000 2.671 57 S HA 0.026 4.496 4.470 -0.001 0.000 0.220 57 S C 1.101 175.683 174.600 -0.031 0.000 0.951 57 S CA -0.227 57.954 58.200 -0.032 0.000 0.932 57 S CB 0.061 63.242 63.200 -0.032 0.000 0.777 57 S HN 0.406 nan 8.310 nan 0.000 0.508 58 T N 1.703 116.253 114.554 -0.007 0.000 3.065 58 T HA 0.250 4.600 4.350 -0.001 0.000 0.252 58 T C 0.387 175.091 174.700 0.007 0.000 1.099 58 T CA -0.244 61.856 62.100 -0.001 0.000 1.063 58 T CB -0.231 68.650 68.868 0.022 0.000 0.948 58 T HN 0.340 nan 8.240 nan 0.000 0.506 59 L N 3.303 124.534 121.223 0.013 0.000 2.477 59 L HA 0.204 4.543 4.340 -0.001 0.000 0.272 59 L C -0.315 176.578 176.870 0.039 0.000 1.157 59 L CA 0.811 55.687 54.840 0.060 0.000 0.889 59 L CB 0.193 42.280 42.059 0.048 0.000 1.158 59 L HN -0.028 nan 8.230 nan 0.000 0.473 60 T N 6.674 121.275 114.554 0.078 0.000 2.792 60 T HA 0.676 5.026 4.350 -0.001 0.000 0.280 60 T C -0.751 174.020 174.700 0.119 0.000 0.990 60 T CA -0.189 61.895 62.100 -0.026 0.000 0.960 60 T CB 0.552 69.418 68.868 -0.003 0.000 0.939 60 T HN 0.420 nan 8.240 nan 0.000 0.439 61 F N -0.430 119.522 119.950 0.003 0.000 2.711 61 F HA 0.710 5.236 4.527 -0.001 0.000 0.313 61 F C -0.722 175.083 175.800 0.008 0.000 1.141 61 F CA -1.667 56.337 58.000 0.008 0.000 0.941 61 F CB 1.329 40.322 39.000 -0.012 0.000 1.349 61 F HN 0.169 nan 8.300 nan 0.000 0.464 62 R N 2.094 122.737 120.500 0.237 0.000 2.368 62 R HA 0.677 5.016 4.340 -0.001 0.000 0.302 62 R C -0.600 175.832 176.300 0.220 0.000 1.002 62 R CA -0.924 55.261 56.100 0.143 0.000 0.929 62 R CB 1.565 31.932 30.300 0.112 0.000 1.073 62 R HN 0.871 nan 8.270 nan 0.000 0.464 63 R N 0.377 120.964 120.500 0.145 0.000 2.690 63 R HA 0.388 4.727 4.340 -0.001 0.000 0.269 63 R C -1.179 175.166 176.300 0.076 0.000 1.037 63 R CA -0.611 55.576 56.100 0.146 0.000 0.877 63 R CB 1.548 32.000 30.300 0.253 0.000 1.255 63 R HN 0.635 nan 8.270 nan 0.000 0.467 64 S N -0.388 115.349 115.700 0.062 0.000 5.436 64 S HA -0.005 4.464 4.470 -0.001 0.000 0.141 64 S C 1.353 175.973 174.600 0.033 0.000 1.082 64 S CA 0.564 58.788 58.200 0.039 0.000 1.393 64 S CB -0.823 62.397 63.200 0.033 0.000 2.010 64 S HN 0.830 nan 8.310 nan 0.000 0.610 65 C N 4.283 123.601 119.300 0.030 0.000 2.468 65 C HA 0.416 4.875 4.460 -0.001 0.000 0.277 65 C C 1.396 176.397 174.990 0.019 0.000 1.400 65 C CA 0.897 59.929 59.018 0.022 0.000 1.770 65 C CB -1.842 25.910 27.740 0.020 0.000 1.905 65 C HN 0.907 nan 8.230 nan 0.000 0.519 66 R N 0.940 121.453 120.500 0.022 0.000 3.484 66 R HA -0.282 4.057 4.340 -0.001 0.000 0.260 66 R C 0.311 176.616 176.300 0.008 0.000 1.053 66 R CA 1.788 57.897 56.100 0.014 0.000 0.703 66 R CB -2.730 27.579 30.300 0.014 0.000 1.089 66 R HN 0.803 nan 8.270 nan 0.000 0.459 67 E N -1.522 118.682 120.200 0.008 0.000 2.576 67 E HA 0.157 4.506 4.350 -0.001 0.000 0.214 67 E C 1.099 177.700 176.600 0.002 0.000 0.859 67 E CA 0.345 56.749 56.400 0.006 0.000 1.399 67 E CB 0.667 30.372 29.700 0.009 0.000 1.374 67 E HN 0.583 nan 8.360 nan 0.000 0.718 68 G N 1.197 109.998 108.800 0.002 0.000 2.144 68 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 68 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 68 G C 0.527 175.425 174.900 -0.003 0.000 0.988 68 G CA 0.601 45.699 45.100 -0.003 0.000 0.659 68 G HN 0.239 nan 8.290 nan 0.000 0.522 69 I N -0.413 120.159 120.570 0.004 0.000 4.056 69 I HA 0.172 4.341 4.170 -0.001 0.000 0.232 69 I C 3.065 179.191 176.117 0.014 0.000 1.031 69 I CA 0.836 62.140 61.300 0.006 0.000 1.571 69 I CB -1.771 36.236 38.000 0.012 0.000 1.470 69 I HN 0.611 nan 8.210 nan 0.000 0.463 70 C N 2.268 121.581 119.300 0.021 0.000 2.343 70 C HA -0.167 4.292 4.460 -0.001 0.000 0.264 70 C C 2.251 177.262 174.990 0.035 0.000 1.103 70 C CA 0.980 60.016 59.018 0.030 0.000 1.836 70 C CB -2.072 25.688 27.740 0.032 0.000 2.112 70 C HN 1.439 nan 8.230 nan 0.000 0.437 71 G N -0.691 108.126 108.800 0.028 0.000 2.130 71 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 71 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 71 G C 0.763 175.684 174.900 0.036 0.000 0.999 71 G CA 0.869 45.983 45.100 0.024 0.000 0.686 71 G HN 0.833 nan 8.290 nan 0.000 0.515 72 S N -0.544 115.184 115.700 0.047 0.000 2.371 72 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 72 S C 2.468 177.105 174.600 0.062 0.000 1.029 72 S CA 1.591 59.830 58.200 0.065 0.000 0.978 72 S CB -0.318 62.925 63.200 0.071 0.000 0.833 72 S HN 1.517 nan 8.310 nan 0.000 0.466 73 C N 2.585 121.915 119.300 0.050 0.000 2.449 73 C HA 0.738 5.197 4.460 -0.001 0.000 0.322 73 C C 1.003 175.998 174.990 0.008 0.000 1.309 73 C CA -1.632 57.413 59.018 0.045 0.000 1.657 73 C CB -2.379 25.377 27.740 0.027 0.000 1.718 73 C HN 0.382 nan 8.230 nan 0.000 0.596 74 A N 2.340 125.159 122.820 -0.003 0.000 2.522 74 A HA 0.554 4.873 4.320 -0.001 0.000 0.256 74 A C 0.088 177.656 177.584 -0.027 0.000 1.086 74 A CA 0.679 52.697 52.037 -0.031 0.000 0.763 74 A CB -0.253 18.708 19.000 -0.066 0.000 1.024 74 A HN 1.018 nan 8.150 nan 0.000 0.502 75 M N 1.645 121.230 119.600 -0.024 0.000 2.773 75 M HA 0.410 4.890 4.480 -0.001 0.000 0.270 75 M C -0.956 175.344 176.300 0.001 0.000 1.238 75 M CA -0.883 54.410 55.300 -0.012 0.000 0.832 75 M CB 1.598 34.195 32.600 -0.004 0.000 1.672 75 M HN 0.428 nan 8.290 nan 0.000 0.480 76 N N 2.414 121.128 118.700 0.023 0.000 2.439 76 N HA 0.289 5.028 4.740 -0.001 0.000 0.243 76 N C -1.494 174.067 175.510 0.085 0.000 1.088 76 N CA -0.124 52.954 53.050 0.045 0.000 0.940 76 N CB 0.400 38.909 38.487 0.037 0.000 1.180 76 N HN 0.604 nan 8.380 nan 0.000 0.505 77 I N 3.149 123.755 120.570 0.060 0.000 2.336 77 I HA 0.158 4.327 4.170 -0.001 0.000 0.292 77 I C 0.822 176.983 176.117 0.073 0.000 0.991 77 I CA -0.368 60.976 61.300 0.073 0.000 1.227 77 I CB 0.796 38.826 38.000 0.051 0.000 1.366 77 I HN 0.498 nan 8.210 nan 0.000 0.466 78 N N 5.075 123.831 118.700 0.094 0.000 2.678 78 N HA -0.235 4.504 4.740 -0.001 0.000 0.250 78 N C 1.070 176.613 175.510 0.055 0.000 1.136 78 N CA 1.333 54.426 53.050 0.073 0.000 0.757 78 N CB -0.833 37.682 38.487 0.047 0.000 1.135 78 N HN 1.145 nan 8.380 nan 0.000 0.565 79 G N -2.298 106.534 108.800 0.055 0.000 2.231 79 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.206 79 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.206 79 G C 0.199 175.114 174.900 0.026 0.000 0.996 79 G CA 0.301 45.416 45.100 0.025 0.000 0.645 79 G HN 0.860 nan 8.290 nan 0.000 0.498 80 G N 0.089 108.906 108.800 0.029 0.000 2.470 80 G HA2 0.524 4.484 3.960 -0.001 0.000 0.320 80 G HA3 0.524 4.484 3.960 -0.001 0.000 0.320 80 G C -0.647 174.263 174.900 0.018 0.000 1.245 80 G CA -0.600 44.514 45.100 0.023 0.000 0.935 80 G HN 0.169 nan 8.290 nan 0.000 0.476 81 N N 1.693 120.400 118.700 0.012 0.000 2.416 81 N HA 0.314 5.053 4.740 -0.001 0.000 0.265 81 N C 0.687 176.188 175.510 -0.015 0.000 1.195 81 N CA 0.149 53.196 53.050 -0.004 0.000 0.943 81 N CB 1.271 39.751 38.487 -0.011 0.000 1.115 81 N HN 0.723 nan 8.380 nan 0.000 0.481 82 T N -1.499 113.046 114.554 -0.014 0.000 2.590 82 T HA 0.592 4.942 4.350 -0.001 0.000 0.282 82 T C -0.303 174.383 174.700 -0.022 0.000 0.989 82 T CA -0.837 61.252 62.100 -0.019 0.000 1.091 82 T CB 0.728 69.589 68.868 -0.011 0.000 1.460 82 T HN 0.130 nan 8.240 nan 0.000 0.499 83 L N 1.307 122.517 121.223 -0.020 0.000 2.313 83 L HA 0.650 4.989 4.340 -0.001 0.000 0.283 83 L C 1.583 178.439 176.870 -0.024 0.000 1.013 83 L CA -1.096 53.731 54.840 -0.021 0.000 0.816 83 L CB 1.570 43.618 42.059 -0.018 0.000 1.236 83 L HN 0.993 nan 8.230 nan 0.000 0.419 84 A N 1.852 124.649 122.820 -0.038 0.000 2.019 84 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 84 A C 2.036 179.588 177.584 -0.053 0.000 1.164 84 A CA 1.809 53.809 52.037 -0.060 0.000 0.644 84 A CB -0.746 18.182 19.000 -0.120 0.000 0.805 84 A HN 0.977 nan 8.150 nan 0.000 0.449 85 C N -3.467 115.812 119.300 -0.036 0.000 2.594 85 C HA 0.236 4.696 4.460 -0.001 0.000 0.265 85 C C 2.168 177.148 174.990 -0.016 0.000 1.351 85 C CA 0.996 59.999 59.018 -0.025 0.000 1.744 85 C CB -1.193 26.541 27.740 -0.011 0.000 1.890 85 C HN 0.409 nan 8.230 nan 0.000 0.551 86 T N -0.078 114.467 114.554 -0.014 0.000 3.038 86 T HA 0.143 4.492 4.350 -0.001 0.000 0.244 86 T C 0.744 175.440 174.700 -0.006 0.000 1.016 86 T CA 0.188 62.282 62.100 -0.009 0.000 1.098 86 T CB -0.125 68.736 68.868 -0.011 0.000 0.954 86 T HN 0.427 nan 8.240 nan 0.000 0.469 87 R N 3.682 124.179 120.500 -0.006 0.000 2.316 87 R HA 0.207 4.547 4.340 -0.001 0.000 0.314 87 R C -0.056 176.250 176.300 0.011 0.000 1.069 87 R CA -0.344 55.758 56.100 0.003 0.000 0.959 87 R CB 0.160 30.464 30.300 0.007 0.000 0.987 87 R HN 0.322 nan 8.270 nan 0.000 0.446 88 R N 4.443 124.953 120.500 0.016 0.000 2.500 88 R HA 0.337 4.677 4.340 -0.001 0.000 0.275 88 R C -0.173 176.153 176.300 0.045 0.000 1.051 88 R CA -0.723 55.393 56.100 0.026 0.000 1.088 88 R CB 0.568 30.879 30.300 0.019 0.000 1.063 88 R HN 0.459 nan 8.270 nan 0.000 0.511 89 I N 1.549 122.161 120.570 0.071 0.000 2.556 89 I HA -0.069 4.101 4.170 -0.001 0.000 0.284 89 I C 0.341 176.485 176.117 0.045 0.000 1.114 89 I CA -0.079 61.282 61.300 0.101 0.000 1.418 89 I CB 0.371 38.486 38.000 0.190 0.000 1.394 89 I HN 0.610 nan 8.210 nan 0.000 0.552 90 D N 4.744 125.154 120.400 0.017 0.000 2.349 90 D HA -0.032 4.607 4.640 -0.001 0.000 0.266 90 D C 1.450 177.736 176.300 -0.024 0.000 1.293 90 D CA -0.024 53.971 54.000 -0.008 0.000 0.926 90 D CB 0.854 41.642 40.800 -0.020 0.000 1.090 90 D HN 0.678 nan 8.370 nan 0.000 0.502 91 T N 0.940 115.489 114.554 -0.009 0.000 3.025 91 T HA -0.181 4.169 4.350 -0.001 0.000 0.270 91 T C 0.936 175.621 174.700 -0.025 0.000 1.126 91 T CA 0.105 62.199 62.100 -0.010 0.000 1.105 91 T CB -0.564 68.305 68.868 0.001 0.000 0.884 91 T HN 0.417 nan 8.240 nan 0.000 0.522 92 N N 0.774 119.456 118.700 -0.031 0.000 2.423 92 N HA 0.162 4.902 4.740 -0.001 0.000 0.275 92 N C 0.711 176.189 175.510 -0.053 0.000 1.283 92 N CA -0.414 52.615 53.050 -0.034 0.000 0.932 92 N CB 0.255 38.724 38.487 -0.030 0.000 1.185 92 N HN 0.131 nan 8.380 nan 0.000 0.483 93 L N 2.775 123.972 121.223 -0.044 0.000 2.131 93 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 93 L C 1.712 178.549 176.870 -0.056 0.000 1.092 93 L CA 1.213 56.021 54.840 -0.053 0.000 0.759 93 L CB -0.280 41.760 42.059 -0.032 0.000 0.903 93 L HN 0.609 nan 8.230 nan 0.000 0.435 94 D N 0.054 120.429 120.400 -0.042 0.000 2.218 94 D HA -0.093 4.547 4.640 -0.001 0.000 0.204 94 D C 0.865 177.138 176.300 -0.044 0.000 0.976 94 D CA 0.913 54.892 54.000 -0.036 0.000 0.853 94 D CB 0.022 40.808 40.800 -0.025 0.000 0.939 94 D HN 0.352 nan 8.370 nan 0.000 0.481 95 K N 0.436 120.802 120.400 -0.055 0.000 2.118 95 K HA 0.369 4.689 4.320 -0.001 0.000 0.264 95 K C -0.530 176.009 176.600 -0.101 0.000 1.000 95 K CA -0.435 55.814 56.287 -0.062 0.000 0.929 95 K CB 2.754 35.221 32.500 -0.054 0.000 1.021 95 K HN -0.216 nan 8.250 nan 0.000 0.463 96 V N 2.203 122.062 119.914 -0.092 0.000 2.378 96 V HA 0.184 4.303 4.120 -0.001 0.000 0.288 96 V C -0.754 175.271 176.094 -0.116 0.000 1.016 96 V CA -0.421 61.802 62.300 -0.128 0.000 0.840 96 V CB 1.521 33.297 31.823 -0.077 0.000 0.994 96 V HN 0.742 nan 8.190 nan 0.000 0.431 97 S N 6.790 122.360 115.700 -0.217 0.000 2.498 97 S HA 0.269 4.738 4.470 -0.001 0.000 0.281 97 S C -0.092 174.526 174.600 0.031 0.000 1.265 97 S CA -0.004 58.134 58.200 -0.103 0.000 1.071 97 S CB 0.039 63.142 63.200 -0.162 0.000 0.894 97 S HN 0.725 nan 8.310 nan 0.000 0.491 98 K N 3.299 123.745 120.400 0.075 0.000 2.264 98 K HA 0.375 4.695 4.320 -0.001 0.000 0.277 98 K C -0.966 175.714 176.600 0.134 0.000 1.067 98 K CA -0.342 56.011 56.287 0.111 0.000 0.900 98 K CB 0.816 33.429 32.500 0.189 0.000 1.124 98 K HN 0.392 nan 8.250 nan 0.000 0.469 99 I N 3.802 124.402 120.570 0.050 0.000 2.339 99 I HA 0.258 4.427 4.170 -0.001 0.000 0.290 99 I C -0.751 175.309 176.117 -0.096 0.000 0.994 99 I CA -0.378 60.944 61.300 0.037 0.000 1.191 99 I CB 0.496 38.518 38.000 0.036 0.000 1.343 99 I HN 0.448 nan 8.210 nan 0.000 0.458 100 Y N 7.063 127.370 120.300 0.012 0.000 2.536 100 Y HA 0.572 5.121 4.550 -0.001 0.000 0.347 100 Y C -2.236 173.598 175.900 -0.110 0.000 1.000 100 Y CA -2.149 55.913 58.100 -0.063 0.000 1.051 100 Y CB 2.136 40.526 38.460 -0.117 0.000 1.259 100 Y HN 0.373 nan 8.280 nan 0.000 0.468 101 P HA 0.141 nan 4.420 nan 0.000 0.274 101 P C -0.736 176.509 177.300 -0.092 0.000 1.246 101 P CA -0.317 62.742 63.100 -0.069 0.000 0.795 101 P CB 1.042 32.661 31.700 -0.135 0.000 1.006 102 L N 2.282 123.460 121.223 -0.074 0.000 2.578 102 L HA 0.020 4.359 4.340 -0.001 0.000 0.279 102 L C -1.754 175.043 176.870 -0.122 0.000 1.227 102 L CA -1.181 53.614 54.840 -0.076 0.000 0.900 102 L CB -0.998 41.016 42.059 -0.075 0.000 1.144 102 L HN 0.261 nan 8.230 nan 0.000 0.496 103 P HA -0.110 nan 4.420 nan 0.000 0.266 103 P C 0.100 177.212 177.300 -0.313 0.000 1.193 103 P CA 0.258 63.173 63.100 -0.309 0.000 0.770 103 P CB 0.211 31.725 31.700 -0.311 0.000 0.836 104 H N 0.873 119.572 119.070 -0.618 0.000 2.713 104 H HA -0.172 4.384 4.556 -0.001 0.000 0.311 104 H C -0.918 174.212 175.328 -0.331 0.000 1.175 104 H CA 0.676 56.401 56.048 -0.539 0.000 1.143 104 H CB -0.802 28.540 29.762 -0.700 0.000 1.434 104 H HN 0.292 nan 8.280 nan 0.000 0.418 105 M N 0.762 120.201 119.600 -0.268 0.000 2.465 105 M HA 0.178 4.657 4.480 -0.001 0.000 0.316 105 M C -0.031 176.116 176.300 -0.255 0.000 1.121 105 M CA -0.784 54.411 55.300 -0.174 0.000 0.934 105 M CB 1.282 33.843 32.600 -0.064 0.000 1.692 105 M HN 0.063 nan 8.290 nan 0.000 0.444 106 Y N 1.349 121.614 120.300 -0.059 0.000 2.587 106 Y HA 0.156 4.706 4.550 -0.001 0.000 0.344 106 Y C 0.564 176.447 175.900 -0.029 0.000 1.061 106 Y CA -0.164 57.897 58.100 -0.065 0.000 1.370 106 Y CB 0.158 38.602 38.460 -0.026 0.000 1.163 106 Y HN 0.252 nan 8.280 nan 0.000 0.527 107 V N 6.759 126.714 119.914 0.069 0.000 2.439 107 V HA -0.044 4.075 4.120 -0.001 0.000 0.271 107 V C 1.246 177.487 176.094 0.246 0.000 1.040 107 V CA 0.143 62.517 62.300 0.122 0.000 1.002 107 V CB 0.194 32.096 31.823 0.131 0.000 1.000 107 V HN 0.827 nan 8.190 nan 0.000 0.477 108 I N 3.163 123.895 120.570 0.270 0.000 2.163 108 I HA -0.018 4.151 4.170 -0.001 0.000 0.240 108 I C 1.151 177.525 176.117 0.429 0.000 1.081 108 I CA 1.322 62.809 61.300 0.311 0.000 1.353 108 I CB 0.008 38.127 38.000 0.199 0.000 1.054 108 I HN 0.545 nan 8.210 nan 0.000 0.407 109 K N 0.360 120.978 120.400 0.364 0.000 2.583 109 K HA 0.122 4.442 4.320 -0.001 0.000 0.260 109 K C -1.114 175.667 176.600 0.302 0.000 0.931 109 K CA -0.539 55.949 56.287 0.334 0.000 0.849 109 K CB 1.356 33.938 32.500 0.136 0.000 1.347 109 K HN -0.013 nan 8.250 nan 0.000 0.425 110 D N 1.161 121.765 120.400 0.340 0.000 3.584 110 D HA -0.299 4.340 4.640 -0.001 0.000 0.153 110 D C 0.783 177.292 176.300 0.350 0.000 0.949 110 D CA 2.124 56.305 54.000 0.302 0.000 1.011 110 D CB -0.436 40.480 40.800 0.192 0.000 0.476 110 D HN 0.596 nan 8.370 nan 0.000 0.460 111 L N 0.544 121.921 121.223 0.257 0.000 2.672 111 L HA 0.215 4.554 4.340 -0.001 0.000 0.236 111 L C 0.159 177.121 176.870 0.154 0.000 1.186 111 L CA -0.166 54.790 54.840 0.193 0.000 0.977 111 L CB 0.167 42.327 42.059 0.167 0.000 1.203 111 L HN -0.024 nan 8.230 nan 0.000 0.448 112 V N 1.968 121.982 119.914 0.166 0.000 2.294 112 V HA 0.339 4.459 4.120 -0.001 0.000 0.272 112 V C -2.074 174.096 176.094 0.126 0.000 1.027 112 V CA -1.436 60.944 62.300 0.134 0.000 0.823 112 V CB 1.071 32.971 31.823 0.127 0.000 1.030 112 V HN 0.043 nan 8.190 nan 0.000 0.457 113 P HA 0.270 nan 4.420 nan 0.000 0.284 113 P C -0.855 176.496 177.300 0.084 0.000 1.258 113 P CA -0.548 62.594 63.100 0.069 0.000 0.824 113 P CB 1.237 32.943 31.700 0.009 0.000 1.038 114 D N 1.863 122.331 120.400 0.113 0.000 2.374 114 D HA 0.109 4.748 4.640 -0.001 0.000 0.240 114 D C 0.595 176.947 176.300 0.087 0.000 1.229 114 D CA -0.003 54.071 54.000 0.123 0.000 0.895 114 D CB -0.130 40.764 40.800 0.156 0.000 1.046 114 D HN 0.231 nan 8.370 nan 0.000 0.498 115 L N 2.578 123.816 121.223 0.025 0.000 2.653 115 L HA 0.054 4.393 4.340 -0.001 0.000 0.231 115 L C 2.135 178.925 176.870 -0.134 0.000 1.153 115 L CA -0.159 54.588 54.840 -0.155 0.000 0.933 115 L CB 0.046 41.830 42.059 -0.458 0.000 1.175 115 L HN 0.214 nan 8.230 nan 0.000 0.473 116 S N 0.674 116.443 115.700 0.114 0.000 2.359 116 S HA -0.227 4.242 4.470 -0.001 0.000 0.224 116 S C 1.783 176.504 174.600 0.202 0.000 1.035 116 S CA 2.056 60.395 58.200 0.232 0.000 1.018 116 S CB -0.280 63.031 63.200 0.185 0.000 0.876 116 S HN 0.559 nan 8.310 nan 0.000 0.448 117 N N 0.893 119.694 118.700 0.167 0.000 2.120 117 N HA -0.103 4.636 4.740 -0.001 0.000 0.188 117 N C 1.485 177.115 175.510 0.200 0.000 1.024 117 N CA 1.244 54.395 53.050 0.169 0.000 0.852 117 N CB -0.479 38.108 38.487 0.165 0.000 1.003 117 N HN 0.337 nan 8.380 nan 0.000 0.424 118 F N 0.296 120.276 119.950 0.050 0.000 2.065 118 F HA -0.249 4.277 4.527 -0.001 0.000 0.298 118 F C 1.608 177.449 175.800 0.068 0.000 1.112 118 F CA 1.636 59.646 58.000 0.017 0.000 1.212 118 F CB -0.767 38.128 39.000 -0.175 0.000 0.975 118 F HN 0.085 nan 8.300 nan 0.000 0.476 119 Y N 0.510 120.882 120.300 0.120 0.000 2.181 119 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 119 Y C 2.685 178.613 175.900 0.047 0.000 1.146 119 Y CA 0.903 59.032 58.100 0.047 0.000 1.164 119 Y CB -1.685 36.866 38.460 0.150 0.000 0.982 119 Y HN 0.185 nan 8.280 nan 0.000 0.515 120 A N -0.108 122.843 122.820 0.219 0.000 1.933 120 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 120 A C 2.150 179.774 177.584 0.067 0.000 1.175 120 A CA 1.743 53.858 52.037 0.130 0.000 0.628 120 A CB -0.711 18.358 19.000 0.115 0.000 0.814 120 A HN 0.557 nan 8.150 nan 0.000 0.444 121 Q N -2.088 117.740 119.800 0.047 0.000 2.124 121 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 121 Q C 1.978 177.971 176.000 -0.012 0.000 0.977 121 Q CA 1.683 57.492 55.803 0.010 0.000 0.850 121 Q CB -0.343 28.405 28.738 0.017 0.000 0.901 121 Q HN 0.834 nan 8.270 nan 0.000 0.429 122 Y N 1.665 121.859 120.300 -0.178 0.000 2.274 122 Y HA -0.207 4.343 4.550 -0.001 0.000 0.290 122 Y C 2.116 177.972 175.900 -0.075 0.000 1.145 122 Y CA 1.455 59.460 58.100 -0.159 0.000 1.203 122 Y CB 0.039 38.374 38.460 -0.209 0.000 0.984 122 Y HN -0.117 nan 8.280 nan 0.000 0.533 123 K N -0.220 120.121 120.400 -0.099 0.000 2.211 123 K HA -0.123 4.196 4.320 -0.001 0.000 0.203 123 K C 2.184 178.697 176.600 -0.145 0.000 1.050 123 K CA 1.282 57.484 56.287 -0.143 0.000 0.945 123 K CB -0.207 32.280 32.500 -0.022 0.000 0.732 123 K HN 0.445 nan 8.250 nan 0.000 0.451 124 S N 0.609 116.246 115.700 -0.104 0.000 2.481 124 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 124 S C 1.823 176.346 174.600 -0.129 0.000 0.996 124 S CA 0.734 58.883 58.200 -0.085 0.000 0.942 124 S CB -0.571 62.606 63.200 -0.039 0.000 0.768 124 S HN 0.518 nan 8.310 nan 0.000 0.520 125 I N -1.537 118.919 120.570 -0.190 0.000 3.728 125 I HA 0.350 4.520 4.170 -0.001 0.000 0.307 125 I C -0.281 175.611 176.117 -0.375 0.000 1.276 125 I CA -0.154 61.017 61.300 -0.215 0.000 1.285 125 I CB -0.696 37.214 38.000 -0.151 0.000 1.038 125 I HN 0.062 nan 8.210 nan 0.000 0.445 126 E N 1.833 121.744 120.200 -0.481 0.000 2.442 126 E HA -0.114 4.235 4.350 -0.001 0.000 0.177 126 E C -2.198 173.668 176.600 -1.223 0.000 1.505 126 E CA 0.113 56.003 56.400 -0.850 0.000 0.662 126 E CB -0.977 28.162 29.700 -0.934 0.000 1.117 126 E HN 0.445 nan 8.360 nan 0.000 0.375 127 P HA 0.046 nan 4.420 nan 0.000 0.220 127 P C -1.209 175.399 177.300 -1.154 0.000 1.806 127 P CA 0.345 62.836 63.100 -1.014 0.000 0.976 127 P CB -0.705 30.724 31.700 -0.453 0.000 1.952 128 Y N -1.766 117.606 120.300 -1.547 0.000 2.571 128 Y HA 0.438 4.988 4.550 -0.001 0.000 0.341 128 Y C -0.581 174.630 175.900 -1.148 0.000 1.076 128 Y CA -2.195 55.174 58.100 -1.218 0.000 1.029 128 Y CB 0.658 38.799 38.460 -0.532 0.000 1.308 128 Y HN -0.230 nan 8.280 nan 0.000 0.461 129 L N 3.592 124.610 121.223 -0.343 0.000 2.499 129 L HA 0.250 4.589 4.340 -0.001 0.000 0.273 129 L C -0.688 176.178 176.870 -0.007 0.000 1.195 129 L CA 0.615 55.489 54.840 0.057 0.000 0.882 129 L CB 0.444 42.700 42.059 0.329 0.000 1.133 129 L HN 0.840 nan 8.230 nan 0.000 0.483 130 K N 5.562 125.926 120.400 -0.062 0.000 2.502 130 K HA 0.392 4.712 4.320 -0.001 0.000 0.254 130 K C -0.773 175.851 176.600 0.040 0.000 0.947 130 K CA -0.877 55.315 56.287 -0.157 0.000 0.834 130 K CB 2.325 34.447 32.500 -0.630 0.000 1.112 130 K HN 0.438 nan 8.250 nan 0.000 0.427 131 K N 2.051 122.496 120.400 0.075 0.000 2.156 131 K HA 0.307 4.626 4.320 -0.001 0.000 0.250 131 K C 0.772 177.515 176.600 0.240 0.000 0.955 131 K CA -0.771 55.595 56.287 0.132 0.000 0.855 131 K CB 1.581 34.108 32.500 0.045 0.000 1.101 131 K HN 0.263 nan 8.250 nan 0.000 0.434 132 K N 0.980 121.503 120.400 0.204 0.000 2.148 132 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 132 K C 0.380 177.050 176.600 0.118 0.000 1.050 132 K CA 1.333 57.723 56.287 0.171 0.000 0.942 132 K CB 0.007 32.535 32.500 0.046 0.000 0.724 132 K HN 0.696 nan 8.250 nan 0.000 0.446 133 D N -0.147 120.304 120.400 0.085 0.000 2.389 133 D HA 0.111 4.751 4.640 -0.001 0.000 0.256 133 D C -0.771 175.574 176.300 0.075 0.000 1.239 133 D CA -0.277 53.764 54.000 0.069 0.000 0.925 133 D CB 0.815 41.645 40.800 0.049 0.000 1.145 133 D HN -0.119 nan 8.370 nan 0.000 0.542 134 E N 0.478 120.722 120.200 0.073 0.000 2.303 134 E HA 0.013 4.362 4.350 -0.001 0.000 0.211 134 E C 0.873 177.508 176.600 0.058 0.000 1.223 134 E CA -0.110 56.336 56.400 0.077 0.000 1.344 134 E CB 0.273 30.008 29.700 0.058 0.000 1.299 134 E HN 0.512 nan 8.360 nan 0.000 0.441 135 S N -0.431 115.302 115.700 0.055 0.000 2.556 135 S HA 0.065 4.534 4.470 -0.001 0.000 0.216 135 S C 1.274 175.900 174.600 0.043 0.000 0.970 135 S CA -0.220 58.004 58.200 0.040 0.000 0.912 135 S CB 0.404 63.623 63.200 0.033 0.000 0.790 135 S HN 0.117 nan 8.310 nan 0.000 0.504 136 Q N 1.356 121.195 119.800 0.064 0.000 2.139 136 Q HA 0.213 4.552 4.340 -0.001 0.000 0.219 136 Q C -0.253 175.787 176.000 0.067 0.000 0.805 136 Q CA 0.059 55.901 55.803 0.065 0.000 1.024 136 Q CB 0.793 29.580 28.738 0.081 0.000 1.163 136 Q HN 0.935 nan 8.270 nan 0.000 0.485 137 E N -0.727 119.514 120.200 0.068 0.000 2.349 137 E HA 0.442 4.792 4.350 -0.001 0.000 0.265 137 E C 0.551 177.135 176.600 -0.026 0.000 1.064 137 E CA 0.104 56.525 56.400 0.035 0.000 0.886 137 E CB 0.611 30.359 29.700 0.080 0.000 1.036 137 E HN 0.128 nan 8.360 nan 0.000 0.413 138 G N 2.346 111.095 108.800 -0.084 0.000 2.149 138 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.235 138 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.235 138 G C 0.382 175.243 174.900 -0.066 0.000 1.018 138 G CA 0.670 45.725 45.100 -0.076 0.000 0.728 138 G HN 0.728 nan 8.290 nan 0.000 0.508 139 K N -2.645 117.708 120.400 -0.078 0.000 2.620 139 K HA 0.288 4.607 4.320 -0.001 0.000 0.208 139 K C 0.272 176.835 176.600 -0.062 0.000 1.582 139 K CA -0.338 55.917 56.287 -0.054 0.000 1.083 139 K CB 0.505 32.989 32.500 -0.027 0.000 1.420 139 K HN 0.226 nan 8.250 nan 0.000 0.582 140 Q N 2.305 122.050 119.800 -0.091 0.000 2.375 140 Q HA 0.197 4.537 4.340 -0.001 0.000 0.271 140 Q C -1.176 174.715 176.000 -0.182 0.000 1.074 140 Q CA -0.496 55.257 55.803 -0.084 0.000 0.808 140 Q CB 2.426 31.155 28.738 -0.015 0.000 1.327 140 Q HN 0.324 nan 8.270 nan 0.000 0.441 141 Q N 1.387 121.114 119.800 -0.123 0.000 2.296 141 Q HA 0.303 4.643 4.340 -0.001 0.000 0.262 141 Q C -0.797 175.180 176.000 -0.039 0.000 0.981 141 Q CA -0.164 55.554 55.803 -0.142 0.000 0.905 141 Q CB 0.278 28.975 28.738 -0.069 0.000 1.186 141 Q HN 0.473 nan 8.270 nan 0.000 0.399 142 Y N 2.123 122.428 120.300 0.008 0.000 2.497 142 Y HA 0.071 4.621 4.550 -0.001 0.000 0.334 142 Y C 0.344 176.245 175.900 0.002 0.000 1.199 142 Y CA -0.795 57.311 58.100 0.010 0.000 1.425 142 Y CB 0.600 39.072 38.460 0.019 0.000 1.291 142 Y HN 0.462 nan 8.280 nan 0.000 0.562 143 L N 3.806 125.135 121.223 0.177 0.000 2.292 143 L HA 0.344 4.684 4.340 -0.001 0.000 0.284 143 L C -0.278 176.627 176.870 0.060 0.000 1.065 143 L CA -0.233 54.658 54.840 0.086 0.000 0.806 143 L CB 1.121 43.215 42.059 0.058 0.000 1.175 143 L HN 0.611 nan 8.230 nan 0.000 0.431 144 Q N 2.560 122.381 119.800 0.036 0.000 2.275 144 Q HA 0.285 4.624 4.340 -0.001 0.000 0.258 144 Q C -0.812 175.188 176.000 0.000 0.000 0.960 144 Q CA -0.520 55.291 55.803 0.013 0.000 0.801 144 Q CB 2.108 30.852 28.738 0.009 0.000 1.302 144 Q HN 0.786 nan 8.270 nan 0.000 0.433 145 S N 2.713 118.411 115.700 -0.003 0.000 2.593 145 S HA 0.153 4.623 4.470 -0.001 0.000 0.269 145 S C 1.544 176.137 174.600 -0.012 0.000 1.334 145 S CA -0.211 57.986 58.200 -0.005 0.000 1.015 145 S CB 0.325 63.523 63.200 -0.004 0.000 0.912 145 S HN 0.763 nan 8.310 nan 0.000 0.541 146 I N -1.520 119.044 120.570 -0.010 0.000 2.315 146 I HA -0.186 3.983 4.170 -0.001 0.000 0.251 146 I C 2.266 178.376 176.117 -0.012 0.000 1.125 146 I CA 1.989 63.282 61.300 -0.012 0.000 1.392 146 I CB -0.482 37.513 38.000 -0.008 0.000 1.065 146 I HN 0.848 nan 8.210 nan 0.000 0.424 147 E N 1.364 121.559 120.200 -0.009 0.000 2.076 147 E HA -0.195 4.155 4.350 -0.001 0.000 0.190 147 E C 2.118 178.710 176.600 -0.013 0.000 0.979 147 E CA 0.954 57.350 56.400 -0.007 0.000 0.807 147 E CB -0.001 29.697 29.700 -0.003 0.000 0.761 147 E HN 0.606 nan 8.360 nan 0.000 0.454 148 E N 0.048 120.237 120.200 -0.018 0.000 2.204 148 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 148 E C 2.082 178.657 176.600 -0.042 0.000 0.990 148 E CA 0.775 57.158 56.400 -0.028 0.000 0.821 148 E CB 0.038 29.722 29.700 -0.025 0.000 0.750 148 E HN -0.019 nan 8.360 nan 0.000 0.477 149 R N 1.410 121.885 120.500 -0.040 0.000 2.127 149 R HA -0.042 4.297 4.340 -0.001 0.000 0.217 149 R C 1.531 177.803 176.300 -0.047 0.000 1.074 149 R CA 1.209 57.273 56.100 -0.059 0.000 0.991 149 R CB 0.006 30.270 30.300 -0.061 0.000 0.895 149 R HN 0.080 nan 8.270 nan 0.000 0.450 150 E N 0.151 120.339 120.200 -0.021 0.000 2.338 150 E HA -0.128 4.221 4.350 -0.001 0.000 0.197 150 E C 1.365 177.972 176.600 0.012 0.000 1.007 150 E CA 0.730 57.132 56.400 0.004 0.000 0.849 150 E CB 0.110 29.815 29.700 0.008 0.000 0.774 150 E HN 0.328 nan 8.360 nan 0.000 0.506 151 K N 0.210 120.605 120.400 -0.009 0.000 2.283 151 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 151 K C 1.796 178.387 176.600 -0.014 0.000 1.048 151 K CA 0.648 56.928 56.287 -0.012 0.000 0.948 151 K CB 0.122 32.595 32.500 -0.045 0.000 0.742 151 K HN 0.145 nan 8.250 nan 0.000 0.458 152 L N 0.595 121.808 121.223 -0.017 0.000 2.446 152 L HA 0.010 4.349 4.340 -0.001 0.000 0.219 152 L C 0.154 177.130 176.870 0.176 0.000 1.116 152 L CA 0.007 54.854 54.840 0.011 0.000 0.844 152 L CB -0.150 41.866 42.059 -0.071 0.000 0.970 152 L HN 0.057 nan 8.230 nan 0.000 0.457 153 D N 0.905 121.404 120.400 0.165 0.000 2.455 153 D HA 0.201 4.840 4.640 -0.001 0.000 0.241 153 D C 1.251 177.599 176.300 0.079 0.000 1.138 153 D CA 1.407 55.523 54.000 0.194 0.000 0.877 153 D CB 1.204 42.083 40.800 0.131 0.000 1.187 153 D HN 0.269 nan 8.370 nan 0.000 0.451 154 G N 1.498 110.293 108.800 -0.009 0.000 2.225 154 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 154 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 154 G C 0.949 175.823 174.900 -0.042 0.000 0.988 154 G CA 0.504 45.580 45.100 -0.041 0.000 0.625 154 G HN 0.488 nan 8.290 nan 0.000 0.527 155 L N -1.172 120.044 121.223 -0.012 0.000 2.515 155 L HA 0.228 4.567 4.340 -0.001 0.000 0.202 155 L C 2.446 179.301 176.870 -0.025 0.000 1.056 155 L CA 0.854 55.699 54.840 0.009 0.000 0.847 155 L CB -0.661 41.426 42.059 0.046 0.000 1.131 155 L HN 0.348 nan 8.230 nan 0.000 0.484 156 Y N 0.964 121.222 120.300 -0.071 0.000 2.352 156 Y HA -0.079 4.470 4.550 -0.001 0.000 0.292 156 Y C 1.896 177.776 175.900 -0.032 0.000 1.136 156 Y CA 0.875 58.927 58.100 -0.079 0.000 1.227 156 Y CB -0.736 37.661 38.460 -0.105 0.000 0.991 156 Y HN 0.088 nan 8.280 nan 0.000 0.545 157 E N 0.585 120.317 120.200 -0.779 0.000 2.333 157 E HA -0.073 4.276 4.350 -0.001 0.000 0.198 157 E C 0.955 177.416 176.600 -0.232 0.000 1.007 157 E CA 0.665 56.699 56.400 -0.611 0.000 0.845 157 E CB -0.449 28.905 29.700 -0.577 0.000 0.766 157 E HN 0.465 nan 8.360 nan 0.000 0.507 158 C N 0.624 119.837 119.300 -0.145 0.000 2.597 158 C HA -0.061 4.398 4.460 -0.001 0.000 0.412 158 C C 1.366 176.334 174.990 -0.037 0.000 1.348 158 C CA -0.101 58.877 59.018 -0.066 0.000 1.769 158 C CB -0.349 27.374 27.740 -0.028 0.000 2.641 158 C HN 0.391 nan 8.230 nan 0.000 0.612 159 I N 5.222 125.777 120.570 -0.025 0.000 4.154 159 I HA 0.244 4.413 4.170 -0.001 0.000 0.334 159 I C 1.162 177.290 176.117 0.018 0.000 1.371 159 I CA 0.282 61.579 61.300 -0.005 0.000 1.110 159 I CB -0.598 37.396 38.000 -0.011 0.000 1.085 159 I HN 0.882 nan 8.210 nan 0.000 0.398 160 L N 0.631 121.869 121.223 0.025 0.000 3.634 160 L HA -0.294 4.046 4.340 -0.001 0.000 0.423 160 L C 1.796 178.732 176.870 0.111 0.000 1.253 160 L CA 0.363 55.274 54.840 0.119 0.000 0.885 160 L CB -2.227 39.882 42.059 0.082 0.000 1.789 160 L HN 0.469 nan 8.230 nan 0.000 0.904 161 C N -1.999 117.299 119.300 -0.003 0.000 2.468 161 C HA 0.555 5.015 4.460 -0.001 0.000 0.277 161 C C 2.082 176.923 174.990 -0.248 0.000 1.400 161 C CA 0.283 59.256 59.018 -0.076 0.000 1.770 161 C CB -0.146 27.558 27.740 -0.060 0.000 1.905 161 C HN 1.648 nan 8.230 nan 0.000 0.519 162 A N -1.128 121.479 122.820 -0.354 0.000 2.945 162 A HA -0.253 4.066 4.320 -0.001 0.000 0.251 162 A C 1.301 178.659 177.584 -0.377 0.000 1.355 162 A CA 0.928 52.557 52.037 -0.679 0.000 0.905 162 A CB -2.589 15.547 19.000 -1.440 0.000 1.104 162 A HN 0.820 nan 8.150 nan 0.000 0.733 163 C N -0.980 118.192 119.300 -0.212 0.000 2.446 163 C HA -0.162 4.297 4.460 -0.001 0.000 0.277 163 C C 2.956 177.874 174.990 -0.120 0.000 1.275 163 C CA 1.489 60.427 59.018 -0.134 0.000 1.727 163 C CB -1.619 26.069 27.740 -0.086 0.000 2.010 163 C HN 1.227 nan 8.230 nan 0.000 0.486 164 C N -0.316 118.907 119.300 -0.128 0.000 2.489 164 C HA -0.035 4.425 4.460 -0.001 0.000 0.279 164 C C 2.820 177.710 174.990 -0.168 0.000 1.266 164 C CA 1.229 60.176 59.018 -0.118 0.000 1.707 164 C CB -1.567 26.116 27.740 -0.094 0.000 2.059 164 C HN 0.515 nan 8.230 nan 0.000 0.481 165 S N 1.318 116.869 115.700 -0.248 0.000 2.419 165 S HA -0.125 4.344 4.470 -0.001 0.000 0.235 165 S C 1.772 176.159 174.600 -0.355 0.000 1.019 165 S CA 2.058 59.992 58.200 -0.443 0.000 0.982 165 S CB -0.665 62.116 63.200 -0.698 0.000 0.789 165 S HN 0.843 nan 8.310 nan 0.000 0.490 166 T N 0.971 115.420 114.554 -0.175 0.000 3.100 166 T HA 0.057 4.407 4.350 -0.001 0.000 0.253 166 T C 1.859 176.715 174.700 0.259 0.000 1.118 166 T CA 0.785 62.945 62.100 0.100 0.000 1.058 166 T CB -0.015 68.865 68.868 0.021 0.000 0.953 166 T HN 0.558 nan 8.240 nan 0.000 0.515 167 S N -0.402 115.304 115.700 0.010 0.000 2.517 167 S HA 0.116 4.586 4.470 -0.001 0.000 0.214 167 S C 0.949 175.307 174.600 -0.403 0.000 0.991 167 S CA -0.573 57.607 58.200 -0.032 0.000 0.906 167 S CB -0.562 62.613 63.200 -0.042 0.000 0.789 167 S HN 0.470 nan 8.310 nan 0.000 0.513 168 C N 4.081 123.099 119.300 -0.469 0.000 2.464 168 C HA 0.525 4.985 4.460 -0.001 0.000 0.370 168 C C -1.288 173.027 174.990 -1.126 0.000 1.267 168 C CA -1.751 56.936 59.018 -0.552 0.000 1.781 168 C CB 0.576 28.201 27.740 -0.192 0.000 2.431 168 C HN 0.350 nan 8.230 nan 0.000 0.556 169 P HA -0.079 nan 4.420 nan 0.000 0.220 169 P C 1.657 178.524 177.300 -0.721 0.000 1.148 169 P CA 1.331 63.674 63.100 -1.262 0.000 0.803 169 P CB 0.121 31.523 31.700 -0.498 0.000 0.782 170 S N -1.813 113.693 115.700 -0.324 0.000 2.399 170 S HA -0.174 4.296 4.470 -0.001 0.000 0.231 170 S C 1.707 176.286 174.600 -0.036 0.000 1.022 170 S CA 0.860 58.972 58.200 -0.147 0.000 0.983 170 S CB -1.035 61.947 63.200 -0.364 0.000 0.803 170 S HN 0.202 nan 8.310 nan 0.000 0.480 171 Y N 0.402 120.639 120.300 -0.104 0.000 2.516 171 Y HA -0.042 4.508 4.550 -0.001 0.000 0.291 171 Y C 1.566 177.408 175.900 -0.097 0.000 1.131 171 Y CA 0.584 58.718 58.100 0.057 0.000 1.281 171 Y CB -0.027 38.462 38.460 0.048 0.000 1.013 171 Y HN 0.263 nan 8.280 nan 0.000 0.554 172 W N -0.883 120.129 121.300 -0.479 0.000 2.413 172 W HA -0.111 4.548 4.660 -0.001 0.000 0.315 172 W C 1.905 177.823 176.519 -1.001 0.000 1.186 172 W CA 0.674 57.353 57.345 -1.109 0.000 1.326 172 W CB -1.673 26.939 29.460 -1.413 0.000 1.153 172 W HN 0.160 nan 8.180 nan 0.000 0.489 173 W N -0.084 121.188 121.300 -0.046 0.000 2.467 173 W HA -0.076 4.583 4.660 -0.001 0.000 0.275 173 W C 0.597 177.113 176.519 -0.005 0.000 1.239 173 W CA 0.580 57.919 57.345 -0.009 0.000 1.266 173 W CB -0.743 28.750 29.460 0.055 0.000 1.112 173 W HN -0.124 nan 8.180 nan 0.000 0.576 174 N N -0.878 117.904 118.700 0.136 0.000 2.588 174 N HA 0.145 4.884 4.740 -0.001 0.000 0.298 174 N C 1.235 176.744 175.510 -0.001 0.000 1.718 174 N CA 0.065 53.187 53.050 0.120 0.000 0.888 174 N CB 0.722 39.358 38.487 0.248 0.000 1.389 174 N HN 0.020 nan 8.380 nan 0.000 0.491 175 G N 0.846 109.518 108.800 -0.213 0.000 2.470 175 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.220 175 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.220 175 G C 1.341 176.057 174.900 -0.307 0.000 1.121 175 G CA 1.092 45.839 45.100 -0.589 0.000 0.766 175 G HN 0.453 nan 8.290 nan 0.000 0.553 176 D N 0.671 121.003 120.400 -0.113 0.000 2.149 176 D HA -0.035 4.604 4.640 -0.001 0.000 0.201 176 D C 1.892 178.168 176.300 -0.041 0.000 0.972 176 D CA 1.003 54.972 54.000 -0.053 0.000 0.835 176 D CB -0.251 40.528 40.800 -0.034 0.000 0.966 176 D HN 0.346 nan 8.370 nan 0.000 0.476 177 K N -1.922 118.457 120.400 -0.034 0.000 2.412 177 K HA 0.093 4.413 4.320 -0.001 0.000 0.202 177 K C -0.419 176.299 176.600 0.197 0.000 1.102 177 K CA -0.405 55.882 56.287 -0.000 0.000 1.027 177 K CB 0.785 33.130 32.500 -0.259 0.000 0.931 177 K HN 0.038 nan 8.250 nan 0.000 0.557 178 Y N 1.449 121.796 120.300 0.078 0.000 2.326 178 Y HA 0.187 4.736 4.550 -0.001 0.000 0.337 178 Y C 0.725 176.747 175.900 0.203 0.000 1.023 178 Y CA -1.001 57.188 58.100 0.148 0.000 1.143 178 Y CB 0.618 39.171 38.460 0.155 0.000 1.183 178 Y HN -0.115 nan 8.280 nan 0.000 0.485 179 L N 5.113 126.171 121.223 -0.274 0.000 2.217 179 L HA 0.124 4.463 4.340 -0.001 0.000 0.211 179 L C 1.233 177.919 176.870 -0.306 0.000 1.107 179 L CA 0.889 55.608 54.840 -0.201 0.000 0.783 179 L CB -0.935 41.033 42.059 -0.153 0.000 0.919 179 L HN 1.013 nan 8.230 nan 0.000 0.442 180 G N -0.493 107.752 108.800 -0.925 0.000 2.733 180 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.686 180 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.686 180 G C -2.059 172.625 174.900 -0.361 0.000 1.373 180 G CA -0.387 44.327 45.100 -0.644 0.000 0.838 180 G HN -0.013 nan 8.290 nan 0.000 0.588 181 P HA -0.178 nan 4.420 nan 0.000 0.214 181 P C 2.217 179.474 177.300 -0.072 0.000 1.163 181 P CA 3.053 66.089 63.100 -0.106 0.000 0.889 181 P CB -0.247 31.404 31.700 -0.082 0.000 0.790 182 A N 0.025 122.815 122.820 -0.050 0.000 1.869 182 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 182 A C 2.557 180.145 177.584 0.007 0.000 1.203 182 A CA 2.981 55.031 52.037 0.022 0.000 0.638 182 A CB -1.828 17.286 19.000 0.189 0.000 0.831 182 A HN 0.096 nan 8.150 nan 0.000 0.450 183 V N -0.150 119.738 119.914 -0.043 0.000 2.343 183 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 183 V C 2.565 178.678 176.094 0.032 0.000 1.051 183 V CA 1.898 64.200 62.300 0.004 0.000 1.036 183 V CB -0.805 30.976 31.823 -0.070 0.000 0.654 183 V HN 0.543 nan 8.190 nan 0.000 0.451 184 L N -1.065 120.139 121.223 -0.031 0.000 2.046 184 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 184 L C 2.523 179.427 176.870 0.055 0.000 1.077 184 L CA 1.885 56.716 54.840 -0.015 0.000 0.747 184 L CB -0.417 41.600 42.059 -0.069 0.000 0.896 184 L HN 0.334 nan 8.230 nan 0.000 0.432 185 M N -0.887 118.745 119.600 0.053 0.000 2.159 185 M HA -0.254 4.226 4.480 -0.001 0.000 0.263 185 M C 2.201 178.597 176.300 0.159 0.000 1.063 185 M CA 1.663 57.023 55.300 0.100 0.000 1.110 185 M CB 0.073 32.704 32.600 0.053 0.000 1.374 185 M HN 0.188 nan 8.290 nan 0.000 0.411 186 Q N -0.064 119.835 119.800 0.166 0.000 2.172 186 Q HA 0.053 4.392 4.340 -0.001 0.000 0.200 186 Q C 1.958 178.140 176.000 0.304 0.000 0.964 186 Q CA 1.772 57.723 55.803 0.247 0.000 0.855 186 Q CB -0.480 28.499 28.738 0.401 0.000 0.918 186 Q HN 0.625 nan 8.270 nan 0.000 0.444 187 A N -0.798 122.154 122.820 0.219 0.000 1.930 187 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 187 A C 1.892 179.589 177.584 0.188 0.000 1.175 187 A CA 1.314 53.459 52.037 0.180 0.000 0.627 187 A CB -0.776 18.274 19.000 0.083 0.000 0.815 187 A HN 0.479 nan 8.150 nan 0.000 0.443 188 Y N 0.266 120.595 120.300 0.049 0.000 2.293 188 Y HA -0.124 4.425 4.550 -0.001 0.000 0.291 188 Y C 2.473 178.375 175.900 0.003 0.000 1.137 188 Y CA 1.693 59.803 58.100 0.018 0.000 1.202 188 Y CB -0.287 38.171 38.460 -0.002 0.000 0.990 188 Y HN 0.270 nan 8.280 nan 0.000 0.537 189 R N -0.544 119.924 120.500 -0.054 0.000 2.091 189 R HA -0.237 4.102 4.340 -0.001 0.000 0.238 189 R C 1.650 177.728 176.300 -0.370 0.000 1.136 189 R CA 2.357 58.302 56.100 -0.258 0.000 0.959 189 R CB -0.882 29.254 30.300 -0.274 0.000 0.856 189 R HN 0.515 nan 8.270 nan 0.000 0.437 190 W N -0.248 120.995 121.300 -0.096 0.000 2.770 190 W HA 0.129 4.788 4.660 -0.001 0.000 0.256 190 W C 2.171 178.616 176.519 -0.124 0.000 1.291 190 W CA -0.009 57.275 57.345 -0.101 0.000 1.396 190 W CB -0.007 29.387 29.460 -0.109 0.000 1.114 190 W HN 0.056 nan 8.180 nan 0.000 0.637 191 M N 0.368 119.971 119.600 0.006 0.000 2.098 191 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 191 M C 2.000 178.215 176.300 -0.141 0.000 1.072 191 M CA 1.329 56.590 55.300 -0.064 0.000 1.133 191 M CB -0.554 32.000 32.600 -0.076 0.000 1.344 191 M HN -0.067 nan 8.290 nan 0.000 0.414 192 I N -1.464 118.921 120.570 -0.308 0.000 3.810 192 I HA 0.098 4.267 4.170 -0.001 0.000 0.322 192 I C -0.025 175.984 176.117 -0.179 0.000 1.288 192 I CA 0.471 61.614 61.300 -0.262 0.000 1.143 192 I CB -1.393 36.382 38.000 -0.376 0.000 1.012 192 I HN 0.010 nan 8.210 nan 0.000 0.423 193 D N 2.220 122.531 120.400 -0.148 0.000 2.338 193 D HA 0.031 4.670 4.640 -0.001 0.000 0.255 193 D C 1.529 177.803 176.300 -0.044 0.000 1.237 193 D CA 0.503 54.438 54.000 -0.108 0.000 0.883 193 D CB 1.457 42.188 40.800 -0.116 0.000 1.087 193 D HN 0.402 nan 8.370 nan 0.000 0.485 194 S N 4.224 119.895 115.700 -0.049 0.000 2.419 194 S HA -0.209 4.261 4.470 -0.001 0.000 0.235 194 S C 1.547 176.127 174.600 -0.034 0.000 1.019 194 S CA 0.759 58.938 58.200 -0.036 0.000 0.982 194 S CB -0.057 63.123 63.200 -0.034 0.000 0.789 194 S HN 0.548 nan 8.310 nan 0.000 0.490 195 R N 1.054 121.538 120.500 -0.027 0.000 2.236 195 R HA 0.216 4.555 4.340 -0.001 0.000 0.208 195 R C 0.018 176.294 176.300 -0.040 0.000 1.036 195 R CA 0.731 56.789 56.100 -0.070 0.000 1.001 195 R CB -0.362 29.925 30.300 -0.021 0.000 0.896 195 R HN 0.441 nan 8.270 nan 0.000 0.464 196 D N 0.584 121.012 120.400 0.046 0.000 2.312 196 D HA 0.019 4.658 4.640 -0.001 0.000 0.252 196 D C -0.082 176.272 176.300 0.090 0.000 1.150 196 D CA -0.044 54.019 54.000 0.106 0.000 0.870 196 D CB 1.009 41.916 40.800 0.179 0.000 1.153 196 D HN -0.091 nan 8.370 nan 0.000 0.457 197 D N 2.819 123.312 120.400 0.155 0.000 2.369 197 D HA 0.028 4.668 4.640 -0.001 0.000 0.211 197 D C 0.235 176.595 176.300 0.100 0.000 1.077 197 D CA 0.113 54.181 54.000 0.113 0.000 0.842 197 D CB 0.125 40.982 40.800 0.096 0.000 0.947 197 D HN 0.387 nan 8.370 nan 0.000 0.509 198 F N 0.541 120.468 119.950 -0.038 0.000 2.750 198 F HA 0.136 4.662 4.527 -0.001 0.000 0.297 198 F C 1.850 177.615 175.800 -0.059 0.000 1.138 198 F CA -0.075 57.895 58.000 -0.051 0.000 1.346 198 F CB 0.135 39.091 39.000 -0.073 0.000 0.965 198 F HN -0.216 nan 8.300 nan 0.000 0.514 199 T N -0.881 113.701 114.554 0.048 0.000 2.720 199 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 199 T C 1.989 176.641 174.700 -0.079 0.000 1.037 199 T CA 1.907 64.003 62.100 -0.007 0.000 1.144 199 T CB -0.066 68.792 68.868 -0.017 0.000 0.864 199 T HN 0.458 nan 8.240 nan 0.000 0.444 200 E N 0.931 121.074 120.200 -0.094 0.000 2.046 200 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 200 E C 2.327 178.839 176.600 -0.147 0.000 0.982 200 E CA 1.052 57.364 56.400 -0.146 0.000 0.800 200 E CB 0.036 29.716 29.700 -0.032 0.000 0.756 200 E HN 0.567 nan 8.360 nan 0.000 0.449 201 E N 0.681 120.837 120.200 -0.072 0.000 2.268 201 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 201 E C 2.052 178.654 176.600 0.002 0.000 0.995 201 E CA 0.598 56.990 56.400 -0.013 0.000 0.836 201 E CB -0.280 29.435 29.700 0.024 0.000 0.763 201 E HN 0.273 nan 8.360 nan 0.000 0.491 202 R N 0.482 120.979 120.500 -0.006 0.000 2.075 202 R HA 0.050 4.389 4.340 -0.001 0.000 0.232 202 R C 2.653 178.912 176.300 -0.069 0.000 1.126 202 R CA 0.950 57.034 56.100 -0.027 0.000 0.963 202 R CB -0.310 29.983 30.300 -0.013 0.000 0.858 202 R HN 0.157 nan 8.270 nan 0.000 0.435 203 L N 0.069 121.202 121.223 -0.151 0.000 2.083 203 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 203 L C 2.584 179.375 176.870 -0.131 0.000 1.083 203 L CA 1.133 55.840 54.840 -0.221 0.000 0.752 203 L CB -0.463 41.261 42.059 -0.558 0.000 0.899 203 L HN 0.233 nan 8.230 nan 0.000 0.433 204 A N -0.202 122.563 122.820 -0.093 0.000 2.019 204 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 204 A C 2.250 179.860 177.584 0.044 0.000 1.164 204 A CA 1.599 53.655 52.037 0.031 0.000 0.644 204 A CB -0.322 18.710 19.000 0.054 0.000 0.805 204 A HN 0.231 nan 8.150 nan 0.000 0.449 205 K N -0.361 120.048 120.400 0.014 0.000 2.209 205 K HA 0.046 4.365 4.320 -0.001 0.000 0.204 205 K C 1.297 177.917 176.600 0.033 0.000 1.048 205 K CA 0.886 57.185 56.287 0.020 0.000 0.940 205 K CB -0.243 32.253 32.500 -0.007 0.000 0.729 205 K HN 0.532 nan 8.250 nan 0.000 0.451 206 L N 0.698 121.935 121.223 0.023 0.000 2.591 206 L HA 0.045 4.384 4.340 -0.001 0.000 0.228 206 L C 0.314 177.240 176.870 0.093 0.000 1.133 206 L CA -0.036 54.816 54.840 0.021 0.000 0.880 206 L CB 0.019 42.045 42.059 -0.054 0.000 1.033 206 L HN 0.064 nan 8.230 nan 0.000 0.450 207 Q N 2.565 122.444 119.800 0.132 0.000 3.004 207 Q HA 0.096 4.435 4.340 -0.001 0.000 0.256 207 Q C -0.904 175.203 176.000 0.178 0.000 1.387 207 Q CA 0.400 56.319 55.803 0.192 0.000 0.962 207 Q CB -0.180 28.661 28.738 0.172 0.000 1.676 207 Q HN 0.557 nan 8.270 nan 0.000 0.568 208 D N -1.942 118.591 120.400 0.223 0.000 2.671 208 D HA 0.239 4.878 4.640 -0.001 0.000 0.273 208 D C -2.421 174.022 176.300 0.238 0.000 1.264 208 D CA -1.301 52.820 54.000 0.203 0.000 0.788 208 D CB 0.670 41.588 40.800 0.197 0.000 1.324 208 D HN -0.202 nan 8.370 nan 0.000 0.424 209 P HA 0.060 nan 4.420 nan 0.000 0.217 209 P C 0.524 177.779 177.300 -0.076 0.000 1.151 209 P CA 0.935 64.012 63.100 -0.037 0.000 0.828 209 P CB 0.047 31.580 31.700 -0.278 0.000 0.788 210 F N -0.993 119.052 119.950 0.159 0.000 2.317 210 F HA 0.045 4.572 4.527 -0.001 0.000 0.290 210 F C 2.482 178.412 175.800 0.216 0.000 1.075 210 F CA 0.758 58.852 58.000 0.156 0.000 1.380 210 F CB -1.027 38.052 39.000 0.131 0.000 1.093 210 F HN -0.251 nan 8.300 nan 0.000 0.524 211 S N 0.572 116.479 115.700 0.345 0.000 2.365 211 S HA -0.200 4.269 4.470 -0.001 0.000 0.225 211 S C 1.815 176.530 174.600 0.192 0.000 1.039 211 S CA 1.988 60.326 58.200 0.230 0.000 1.033 211 S CB -0.436 62.839 63.200 0.125 0.000 0.887 211 S HN 0.317 nan 8.310 nan 0.000 0.447 212 L N -1.186 120.079 121.223 0.069 0.000 2.515 212 L HA 0.377 4.716 4.340 -0.001 0.000 0.202 212 L C 1.198 178.026 176.870 -0.069 0.000 1.056 212 L CA 0.918 55.715 54.840 -0.072 0.000 0.847 212 L CB -0.466 41.348 42.059 -0.409 0.000 1.131 212 L HN 0.135 nan 8.230 nan 0.000 0.484 213 Y N -0.063 120.272 120.300 0.058 0.000 2.632 213 Y HA 0.052 4.602 4.550 -0.001 0.000 0.301 213 Y C 1.854 177.608 175.900 -0.243 0.000 1.172 213 Y CA 0.256 58.315 58.100 -0.068 0.000 1.328 213 Y CB -0.490 37.935 38.460 -0.059 0.000 1.016 213 Y HN 0.135 nan 8.280 nan 0.000 0.529 214 R N -0.570 119.791 120.500 -0.233 0.000 2.299 214 R HA 0.033 4.373 4.340 -0.001 0.000 0.197 214 R C 0.253 175.924 176.300 -1.048 0.000 0.971 214 R CA -0.277 55.427 56.100 -0.661 0.000 1.030 214 R CB -0.805 29.039 30.300 -0.761 0.000 0.932 214 R HN 0.241 nan 8.270 nan 0.000 0.477 215 C N 1.277 120.209 119.300 -0.613 0.000 2.576 215 C HA 0.134 4.594 4.460 -0.001 0.000 0.401 215 C C 0.755 175.456 174.990 -0.481 0.000 1.314 215 C CA -0.417 58.360 59.018 -0.401 0.000 1.855 215 C CB -0.238 27.470 27.740 -0.054 0.000 2.537 215 C HN 0.555 nan 8.230 nan 0.000 0.578 216 H N 2.771 121.809 119.070 -0.053 0.000 2.785 216 H HA 0.145 4.701 4.556 -0.001 0.000 0.268 216 H C 0.774 176.089 175.328 -0.022 0.000 1.153 216 H CA 0.644 56.673 56.048 -0.032 0.000 1.111 216 H CB -0.184 29.553 29.762 -0.042 0.000 1.633 216 H HN 0.884 nan 8.280 nan 0.000 0.576 217 T N 1.166 115.745 114.554 0.042 0.000 3.655 217 T HA -0.151 4.198 4.350 -0.001 0.000 0.396 217 T C 1.266 175.978 174.700 0.019 0.000 0.764 217 T CA 0.505 62.617 62.100 0.020 0.000 2.058 217 T CB -2.058 66.821 68.868 0.018 0.000 1.737 217 T HN 0.387 nan 8.240 nan 0.000 0.746 218 I N 0.055 120.629 120.570 0.006 0.000 2.852 218 I HA 0.061 4.231 4.170 -0.001 0.000 0.264 218 I C 1.735 177.835 176.117 -0.027 0.000 1.179 218 I CA 0.347 61.640 61.300 -0.011 0.000 1.480 218 I CB -0.033 37.946 38.000 -0.034 0.000 1.111 218 I HN 0.494 nan 8.210 nan 0.000 0.441 219 M N -0.133 119.447 119.600 -0.033 0.000 2.939 219 M HA -0.287 4.192 4.480 -0.001 0.000 0.202 219 M C 0.810 177.084 176.300 -0.044 0.000 0.592 219 M CA 0.618 55.897 55.300 -0.035 0.000 0.749 219 M CB -2.665 29.921 32.600 -0.023 0.000 2.692 219 M HN 0.422 nan 8.290 nan 0.000 0.382 220 N N -0.193 118.469 118.700 -0.064 0.000 2.331 220 N HA -0.100 4.640 4.740 -0.001 0.000 0.180 220 N C 1.662 177.130 175.510 -0.069 0.000 1.019 220 N CA 1.584 54.591 53.050 -0.071 0.000 0.881 220 N CB 0.211 38.629 38.487 -0.115 0.000 0.972 220 N HN 0.841 nan 8.380 nan 0.000 0.435 221 C N -0.241 119.013 119.300 -0.076 0.000 2.442 221 C HA -0.026 4.433 4.460 -0.001 0.000 0.279 221 C C 2.677 177.634 174.990 -0.055 0.000 1.237 221 C CA 0.673 59.648 59.018 -0.072 0.000 1.722 221 C CB -1.316 26.382 27.740 -0.070 0.000 2.056 221 C HN 0.245 nan 8.230 nan 0.000 0.469 222 T N 1.139 115.665 114.554 -0.047 0.000 2.759 222 T HA 0.029 4.378 4.350 -0.001 0.000 0.269 222 T C 2.038 176.717 174.700 -0.033 0.000 1.042 222 T CA 2.039 64.116 62.100 -0.039 0.000 1.140 222 T CB -0.916 67.931 68.868 -0.035 0.000 0.864 222 T HN 0.806 nan 8.240 nan 0.000 0.455 223 G N -0.058 108.723 108.800 -0.032 0.000 2.443 223 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.219 223 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.219 223 G C 1.595 176.481 174.900 -0.023 0.000 1.131 223 G CA 1.346 46.432 45.100 -0.024 0.000 0.775 223 G HN 0.499 nan 8.290 nan 0.000 0.547 224 T N -0.905 113.631 114.554 -0.029 0.000 3.022 224 T HA 0.070 4.419 4.350 -0.001 0.000 0.250 224 T C 1.177 175.858 174.700 -0.032 0.000 1.060 224 T CA -0.118 61.966 62.100 -0.026 0.000 1.013 224 T CB -0.550 68.303 68.868 -0.025 0.000 0.982 224 T HN 0.230 nan 8.240 nan 0.000 0.508 225 C N 5.347 124.625 119.300 -0.037 0.000 2.601 225 C HA 0.204 4.663 4.460 -0.001 0.000 0.405 225 C C -0.427 174.542 174.990 -0.035 0.000 1.441 225 C CA -1.522 57.471 59.018 -0.041 0.000 1.555 225 C CB 0.487 28.201 27.740 -0.043 0.000 2.450 225 C HN 0.383 nan 8.230 nan 0.000 0.614 226 P HA -0.045 nan 4.420 nan 0.000 0.230 226 P C 0.769 178.050 177.300 -0.032 0.000 1.158 226 P CA 1.280 64.362 63.100 -0.030 0.000 0.769 226 P CB 0.011 31.694 31.700 -0.029 0.000 0.807 227 K N -1.064 119.312 120.400 -0.040 0.000 2.358 227 K HA 0.226 4.546 4.320 -0.001 0.000 0.197 227 K C 1.288 177.859 176.600 -0.049 0.000 1.025 227 K CA 0.523 56.781 56.287 -0.047 0.000 1.104 227 K CB -0.039 32.424 32.500 -0.061 0.000 0.855 227 K HN 0.189 nan 8.250 nan 0.000 0.531 228 G N 1.906 110.681 108.800 -0.040 0.000 2.162 228 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 228 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 228 G C 0.233 175.109 174.900 -0.040 0.000 0.976 228 G CA 0.243 45.321 45.100 -0.036 0.000 0.655 228 G HN 0.205 nan 8.290 nan 0.000 0.533 229 L N -0.514 120.680 121.223 -0.047 0.000 2.475 229 L HA 0.382 4.721 4.340 -0.001 0.000 0.253 229 L C 1.011 177.858 176.870 -0.037 0.000 1.198 229 L CA -0.277 54.535 54.840 -0.047 0.000 0.814 229 L CB 0.663 42.688 42.059 -0.057 0.000 1.134 229 L HN 0.233 nan 8.230 nan 0.000 0.478 230 N N 0.213 118.894 118.700 -0.032 0.000 2.904 230 N HA 0.250 4.989 4.740 -0.001 0.000 0.257 230 N C -2.100 173.387 175.510 -0.038 0.000 1.363 230 N CA -1.333 51.697 53.050 -0.033 0.000 0.856 230 N CB 1.004 39.475 38.487 -0.028 0.000 1.166 230 N HN 0.314 nan 8.380 nan 0.000 0.499 231 P HA -0.016 nan 4.420 nan 0.000 0.217 231 P C 1.432 178.695 177.300 -0.062 0.000 1.150 231 P CA 0.836 63.910 63.100 -0.043 0.000 0.832 231 P CB 0.214 31.888 31.700 -0.042 0.000 0.787 232 G N 0.621 109.387 108.800 -0.057 0.000 2.418 232 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 232 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 232 G C 1.654 176.506 174.900 -0.081 0.000 1.158 232 G CA 1.226 46.291 45.100 -0.058 0.000 0.771 232 G HN 0.248 nan 8.290 nan 0.000 0.545 233 K N 1.238 121.589 120.400 -0.081 0.000 2.074 233 K HA 0.037 4.356 4.320 -0.001 0.000 0.209 233 K C 2.559 179.045 176.600 -0.189 0.000 1.048 233 K CA 1.835 58.062 56.287 -0.099 0.000 0.926 233 K CB -0.626 31.834 32.500 -0.067 0.000 0.713 233 K HN 0.193 nan 8.250 nan 0.000 0.444 234 A N 0.690 123.373 122.820 -0.228 0.000 1.898 234 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 234 A C 2.255 179.549 177.584 -0.483 0.000 1.181 234 A CA 1.640 53.389 52.037 -0.480 0.000 0.620 234 A CB -0.627 18.220 19.000 -0.255 0.000 0.819 234 A HN 0.371 nan 8.150 nan 0.000 0.442 235 I N -0.118 120.310 120.570 -0.237 0.000 2.163 235 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 235 I C 2.939 178.963 176.117 -0.155 0.000 1.085 235 I CA 1.194 62.397 61.300 -0.162 0.000 1.347 235 I CB -0.344 37.608 38.000 -0.080 0.000 1.044 235 I HN 0.354 nan 8.210 nan 0.000 0.408 236 A N -0.029 122.710 122.820 -0.136 0.000 2.019 236 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 236 A C 2.165 179.681 177.584 -0.113 0.000 1.164 236 A CA 1.803 53.786 52.037 -0.090 0.000 0.644 236 A CB -0.446 18.515 19.000 -0.065 0.000 0.805 236 A HN 0.371 nan 8.150 nan 0.000 0.449 237 E N -0.144 119.918 120.200 -0.231 0.000 2.158 237 E HA 0.004 4.353 4.350 -0.001 0.000 0.191 237 E C 1.688 178.187 176.600 -0.169 0.000 0.982 237 E CA 0.658 56.911 56.400 -0.244 0.000 0.823 237 E CB -0.256 29.160 29.700 -0.475 0.000 0.766 237 E HN 0.684 nan 8.360 nan 0.000 0.468 238 I N 0.433 120.866 120.570 -0.228 0.000 2.202 238 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 238 I C 2.111 178.231 176.117 0.005 0.000 1.091 238 I CA 1.150 62.424 61.300 -0.043 0.000 1.368 238 I CB -0.219 37.745 38.000 -0.059 0.000 1.058 238 I HN 0.010 nan 8.210 nan 0.000 0.410 239 K N 0.951 121.342 120.400 -0.014 0.000 2.113 239 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 239 K C 2.117 178.783 176.600 0.110 0.000 1.047 239 K CA 1.431 57.759 56.287 0.067 0.000 0.928 239 K CB -0.139 32.410 32.500 0.081 0.000 0.716 239 K HN 0.295 nan 8.250 nan 0.000 0.446 240 K N 0.327 120.769 120.400 0.070 0.000 2.057 240 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 240 K C 2.164 178.835 176.600 0.118 0.000 1.050 240 K CA 1.356 57.692 56.287 0.082 0.000 0.935 240 K CB -0.075 32.457 32.500 0.054 0.000 0.715 240 K HN 0.173 nan 8.250 nan 0.000 0.439 241 M N 0.103 119.779 119.600 0.128 0.000 2.132 241 M HA -0.100 4.380 4.480 -0.001 0.000 0.263 241 M C 2.204 178.663 176.300 0.266 0.000 1.065 241 M CA 1.214 56.613 55.300 0.164 0.000 1.122 241 M CB -0.171 32.508 32.600 0.132 0.000 1.365 241 M HN 0.103 nan 8.290 nan 0.000 0.411 242 M N -0.223 119.517 119.600 0.234 0.000 2.267 242 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 242 M C 2.069 178.608 176.300 0.397 0.000 1.063 242 M CA 1.374 56.892 55.300 0.363 0.000 1.090 242 M CB -0.957 31.806 32.600 0.271 0.000 1.392 242 M HN 0.327 nan 8.290 nan 0.000 0.422 243 A N -0.851 122.116 122.820 0.246 0.000 2.220 243 A HA 0.057 4.377 4.320 -0.001 0.000 0.211 243 A C 1.886 179.515 177.584 0.075 0.000 1.176 243 A CA 1.187 53.304 52.037 0.134 0.000 0.834 243 A CB -0.351 18.712 19.000 0.103 0.000 0.868 243 A HN 0.532 nan 8.150 nan 0.000 0.488 244 T N -3.763 110.867 114.554 0.126 0.000 2.954 244 T HA 0.195 4.545 4.350 -0.001 0.000 0.252 244 T C 0.566 175.313 174.700 0.080 0.000 0.983 244 T CA 0.101 62.247 62.100 0.077 0.000 0.941 244 T CB -0.743 68.177 68.868 0.087 0.000 1.141 244 T HN 0.469 nan 8.240 nan 0.000 0.500 245 Y N 2.765 123.086 120.300 0.035 0.000 2.526 245 Y HA 0.559 5.108 4.550 -0.001 0.000 0.330 245 Y C -0.036 175.876 175.900 0.020 0.000 1.156 245 Y CA -1.275 56.841 58.100 0.028 0.000 1.419 245 Y CB 0.427 38.906 38.460 0.032 0.000 1.250 245 Y HN -0.121 nan 8.280 nan 0.000 0.540 246 K N 4.051 124.424 120.400 -0.045 0.000 2.098 246 K HA 0.235 4.555 4.320 -0.001 0.000 0.258 246 K C -0.451 176.113 176.600 -0.059 0.000 0.973 246 K CA -0.678 55.539 56.287 -0.117 0.000 0.898 246 K CB 1.312 33.783 32.500 -0.048 0.000 1.057 246 K HN 0.995 nan 8.250 nan 0.000 0.447 247 E N 0.000 120.149 120.200 -0.086 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 247 E CB 0.000 29.704 29.700 0.006 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440