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 2e69_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDXXXXX XGHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQPT LAH 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 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1 M CB 0.000 32.676 32.600 0.127 0.000 1.302 2 R N 4.704 125.297 120.500 0.156 0.000 2.255 2 R HA 0.813 5.153 4.340 -0.000 0.000 0.326 2 R C -0.973 175.446 176.300 0.198 0.000 0.986 2 R CA -0.467 55.781 56.100 0.245 0.000 0.847 2 R CB 1.282 31.741 30.300 0.265 0.000 1.111 2 R HN 0.697 nan 8.270 nan 0.000 0.452 3 I N 4.322 125.008 120.570 0.192 0.000 2.389 3 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 3 I C -0.760 175.424 176.117 0.112 0.000 0.999 3 I CA -1.087 60.279 61.300 0.111 0.000 1.129 3 I CB 1.684 39.709 38.000 0.042 0.000 1.288 3 I HN 0.297 nan 8.210 nan 0.000 0.444 4 L N 8.621 129.901 121.223 0.096 0.000 2.264 4 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 4 L C -0.686 176.181 176.870 -0.006 0.000 1.044 4 L CA -0.100 54.784 54.840 0.073 0.000 0.807 4 L CB 1.314 43.443 42.059 0.117 0.000 1.192 4 L HN 0.333 nan 8.230 nan 0.000 0.425 5 V N 5.092 124.953 119.914 -0.088 0.000 2.459 5 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 5 V C 0.200 176.200 176.094 -0.157 0.000 1.029 5 V CA -0.249 61.954 62.300 -0.163 0.000 0.874 5 V CB 1.502 33.136 31.823 -0.314 0.000 0.985 5 V HN 0.946 nan 8.190 nan 0.000 0.438 6 T N 3.660 118.136 114.554 -0.130 0.000 2.696 6 T HA 0.676 5.026 4.350 -0.000 0.000 0.291 6 T C -1.345 173.278 174.700 -0.129 0.000 1.095 6 T CA -0.475 61.555 62.100 -0.116 0.000 1.026 6 T CB 1.920 70.769 68.868 -0.033 0.000 1.390 6 T HN 0.950 nan 8.240 nan 0.000 0.513 7 N N 0.075 118.711 118.700 -0.106 0.000 3.378 7 N HA 0.310 5.050 4.740 -0.000 0.000 0.294 7 N C -0.605 174.875 175.510 -0.050 0.000 1.544 7 N CA -0.390 52.608 53.050 -0.087 0.000 0.872 7 N CB 0.912 39.317 38.487 -0.136 0.000 1.670 7 N HN 0.600 nan 8.380 nan 0.000 0.551 8 D N -1.847 118.536 120.400 -0.029 0.000 2.454 8 D HA 0.210 4.850 4.640 -0.000 0.000 0.219 8 D C 0.023 176.338 176.300 0.026 0.000 1.081 8 D CA 0.225 54.227 54.000 0.003 0.000 0.867 8 D CB 0.267 41.069 40.800 0.003 0.000 1.054 8 D HN 0.423 nan 8.370 nan 0.000 0.500 9 D N 0.219 120.628 120.400 0.016 0.000 2.347 9 D HA 0.207 4.847 4.640 -0.000 0.000 0.215 9 D C 1.115 177.441 176.300 0.044 0.000 0.976 9 D CA 1.169 55.194 54.000 0.041 0.000 0.884 9 D CB 0.458 41.286 40.800 0.047 0.000 0.915 9 D HN 0.357 nan 8.370 nan 0.000 0.526 10 G N 0.549 109.350 108.800 0.003 0.000 2.612 10 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 10 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 10 G C 0.415 175.278 174.900 -0.062 0.000 1.274 10 G CA -0.376 44.724 45.100 -0.001 0.000 0.849 10 G HN 0.113 nan 8.290 nan 0.000 0.595 11 I N -0.129 120.359 120.570 -0.138 0.000 2.657 11 I HA 0.019 4.189 4.170 -0.000 0.000 0.261 11 I C 1.838 177.891 176.117 -0.107 0.000 1.212 11 I CA 1.634 62.780 61.300 -0.258 0.000 1.453 11 I CB -0.192 37.469 38.000 -0.566 0.000 1.092 11 I HN 0.518 nan 8.210 nan 0.000 0.452 12 Y N -1.203 119.224 120.300 0.211 0.000 2.458 12 Y HA 0.285 4.835 4.550 -0.000 0.000 0.256 12 Y C 1.488 177.549 175.900 0.268 0.000 1.159 12 Y CA -0.174 58.104 58.100 0.296 0.000 1.261 12 Y CB 0.008 38.583 38.460 0.192 0.000 1.119 12 Y HN -0.017 nan 8.280 nan 0.000 0.524 13 S N 3.080 118.932 115.700 0.254 0.000 2.516 13 S HA 0.037 4.507 4.470 -0.000 0.000 0.282 13 S C -1.168 173.528 174.600 0.160 0.000 1.286 13 S CA -1.339 56.959 58.200 0.164 0.000 1.066 13 S CB 0.755 63.979 63.200 0.041 0.000 0.884 13 S HN 0.132 nan 8.310 nan 0.000 0.491 14 P HA -0.027 nan 4.420 nan 0.000 0.220 14 P C 1.486 178.608 177.300 -0.297 0.000 1.148 14 P CA 1.247 64.441 63.100 0.157 0.000 0.803 14 P CB -0.328 31.552 31.700 0.300 0.000 0.782 15 G N 0.546 109.137 108.800 -0.347 0.000 2.422 15 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 15 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 15 G C 1.508 176.074 174.900 -0.557 0.000 1.140 15 G CA 0.468 45.141 45.100 -0.713 0.000 0.775 15 G HN 0.252 nan 8.290 nan 0.000 0.545 16 L N -0.551 120.392 121.223 -0.466 0.000 2.017 16 L HA 0.073 4.412 4.340 -0.000 0.000 0.208 16 L C 2.511 178.921 176.870 -0.766 0.000 1.073 16 L CA 1.616 56.063 54.840 -0.654 0.000 0.745 16 L CB -0.564 40.979 42.059 -0.860 0.000 0.894 16 L HN 0.414 nan 8.230 nan 0.000 0.432 17 W N -0.721 120.443 121.300 -0.228 0.000 2.467 17 W HA 0.032 4.692 4.660 -0.000 0.000 0.275 17 W C 2.486 178.876 176.519 -0.216 0.000 1.239 17 W CA 0.801 58.038 57.345 -0.179 0.000 1.266 17 W CB -0.556 28.872 29.460 -0.052 0.000 1.112 17 W HN 0.250 nan 8.180 nan 0.000 0.576 18 A N 0.121 122.804 122.820 -0.228 0.000 1.930 18 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 18 A C 1.913 179.354 177.584 -0.238 0.000 1.175 18 A CA 1.423 53.312 52.037 -0.247 0.000 0.627 18 A CB -0.756 17.877 19.000 -0.612 0.000 0.815 18 A HN 0.279 nan 8.150 nan 0.000 0.443 19 L N -0.564 120.444 121.223 -0.358 0.000 2.131 19 L HA 0.119 4.458 4.340 -0.000 0.000 0.206 19 L C 2.604 179.258 176.870 -0.360 0.000 1.087 19 L CA 1.837 56.448 54.840 -0.382 0.000 0.767 19 L CB -0.681 41.110 42.059 -0.448 0.000 0.917 19 L HN 0.306 nan 8.230 nan 0.000 0.441 20 A N -0.804 121.754 122.820 -0.438 0.000 1.902 20 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 20 A C 2.321 179.612 177.584 -0.488 0.000 1.181 20 A CA 1.756 53.405 52.037 -0.647 0.000 0.623 20 A CB -0.675 17.749 19.000 -0.960 0.000 0.818 20 A HN 0.525 nan 8.150 nan 0.000 0.443 21 E N 0.320 120.432 120.200 -0.146 0.000 2.072 21 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 21 E C 2.246 178.900 176.600 0.091 0.000 0.985 21 E CA 1.249 57.745 56.400 0.160 0.000 0.801 21 E CB -0.349 29.477 29.700 0.210 0.000 0.750 21 E HN 0.446 nan 8.360 nan 0.000 0.452 22 A N 1.366 124.197 122.820 0.018 0.000 1.877 22 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 22 A C 2.439 180.123 177.584 0.166 0.000 1.186 22 A CA 2.293 54.373 52.037 0.072 0.000 0.620 22 A CB -0.759 18.241 19.000 0.001 0.000 0.822 22 A HN 0.350 nan 8.150 nan 0.000 0.443 23 A N 0.292 123.136 122.820 0.041 0.000 2.015 23 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 23 A C 2.389 180.083 177.584 0.184 0.000 1.163 23 A CA 2.046 54.146 52.037 0.105 0.000 0.646 23 A CB -0.916 18.034 19.000 -0.083 0.000 0.806 23 A HN 1.044 nan 8.150 nan 0.000 0.448 24 S N -0.612 115.157 115.700 0.114 0.000 2.469 24 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 24 S C 1.479 176.127 174.600 0.079 0.000 0.998 24 S CA 1.114 59.401 58.200 0.145 0.000 0.957 24 S CB -0.318 63.070 63.200 0.313 0.000 0.764 24 S HN 0.568 nan 8.310 nan 0.000 0.514 25 Q N -0.046 119.774 119.800 0.033 0.000 2.472 25 Q HA 0.189 4.529 4.340 -0.000 0.000 0.208 25 Q C 0.479 176.194 176.000 -0.475 0.000 0.958 25 Q CA 0.692 56.353 55.803 -0.236 0.000 0.932 25 Q CB -0.418 28.093 28.738 -0.379 0.000 1.007 25 Q HN 0.785 nan 8.270 nan 0.000 0.508 26 F N -1.118 118.842 119.950 0.017 0.000 2.728 26 F HA 0.447 4.974 4.527 -0.000 0.000 0.314 26 F C 1.167 176.985 175.800 0.030 0.000 1.094 26 F CA 0.177 58.193 58.000 0.026 0.000 1.217 26 F CB 1.133 40.155 39.000 0.036 0.000 1.056 26 F HN -0.018 nan 8.300 nan 0.000 0.577 27 G N -0.120 108.774 108.800 0.157 0.000 2.321 27 G HA2 0.244 4.203 3.960 -0.000 0.000 0.296 27 G HA3 0.244 4.203 3.960 -0.000 0.000 0.296 27 G C -1.613 173.315 174.900 0.047 0.000 1.287 27 G CA -1.057 44.106 45.100 0.104 0.000 0.846 27 G HN -0.049 nan 8.290 nan 0.000 0.508 28 E N -0.393 119.820 120.200 0.021 0.000 2.290 28 E HA 0.430 4.780 4.350 -0.000 0.000 0.277 28 E C -0.365 176.050 176.600 -0.309 0.000 1.035 28 E CA -0.304 56.016 56.400 -0.134 0.000 0.873 28 E CB 2.046 31.700 29.700 -0.077 0.000 1.029 28 E HN 0.257 nan 8.360 nan 0.000 0.419 29 V N 4.672 124.321 119.914 -0.442 0.000 2.435 29 V HA 0.386 4.506 4.120 -0.000 0.000 0.290 29 V C -0.650 174.937 176.094 -0.845 0.000 1.030 29 V CA -0.561 61.463 62.300 -0.460 0.000 0.881 29 V CB 0.425 32.060 31.823 -0.314 0.000 0.983 29 V HN 0.493 nan 8.190 nan 0.000 0.445 30 F N 2.908 122.662 119.950 -0.326 0.000 2.551 30 F HA 0.703 5.230 4.527 -0.000 0.000 0.316 30 F C -0.126 175.386 175.800 -0.480 0.000 1.089 30 F CA -0.972 56.623 58.000 -0.675 0.000 0.915 30 F CB 2.044 40.100 39.000 -1.573 0.000 1.186 30 F HN 0.140 nan 8.300 nan 0.000 0.456 31 V N 2.206 122.030 119.914 -0.150 0.000 2.513 31 V HA 0.861 4.981 4.120 -0.000 0.000 0.299 31 V C -0.581 175.638 176.094 0.208 0.000 1.035 31 V CA -0.792 61.483 62.300 -0.041 0.000 0.889 31 V CB 1.579 33.340 31.823 -0.103 0.000 0.988 31 V HN 0.899 nan 8.190 nan 0.000 0.440 32 A N 3.797 126.706 122.820 0.149 0.000 2.446 32 A HA 0.919 5.238 4.320 -0.000 0.000 0.282 32 A C -0.439 177.177 177.584 0.053 0.000 1.102 32 A CA -0.080 52.082 52.037 0.208 0.000 0.737 32 A CB 1.289 20.442 19.000 0.255 0.000 1.212 32 A HN 1.364 nan 8.150 nan 0.000 0.434 33 A N 3.870 126.700 122.820 0.015 0.000 2.413 33 A HA 1.004 5.324 4.320 -0.000 0.000 0.307 33 A C -3.052 174.522 177.584 -0.017 0.000 1.087 33 A CA -1.967 50.039 52.037 -0.052 0.000 0.750 33 A CB 1.403 20.307 19.000 -0.160 0.000 1.296 33 A HN 0.523 nan 8.150 nan 0.000 0.423 34 P HA 0.085 nan 4.420 nan 0.000 0.272 34 P C -0.661 176.655 177.300 0.028 0.000 1.223 34 P CA 0.035 63.150 63.100 0.026 0.000 0.784 34 P CB 0.713 32.437 31.700 0.039 0.000 0.923 43 H N -0.685 118.406 119.070 0.034 0.000 3.170 43 H HA 0.531 5.087 4.556 -0.000 0.000 0.264 43 H C 1.355 176.688 175.328 0.009 0.000 1.113 43 H CA 0.200 56.264 56.048 0.027 0.000 1.194 43 H CB 1.309 31.094 29.762 0.038 0.000 1.553 43 H HN 0.691 nan 8.280 nan 0.000 0.538 44 A N 1.121 124.005 122.820 0.107 0.000 2.246 44 A HA 0.418 4.738 4.320 -0.000 0.000 0.291 44 A C 0.029 177.628 177.584 0.024 0.000 1.103 44 A CA -0.530 51.535 52.037 0.046 0.000 0.844 44 A CB 0.341 19.354 19.000 0.022 0.000 1.136 44 A HN 0.217 nan 8.150 nan 0.000 0.500 45 I N 1.083 121.653 120.570 0.001 0.000 2.533 45 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 45 I C 0.291 176.388 176.117 -0.033 0.000 1.109 45 I CA 0.243 61.541 61.300 -0.003 0.000 1.412 45 I CB 0.850 38.855 38.000 0.009 0.000 1.396 45 I HN 0.545 nan 8.210 nan 0.000 0.543 46 T N 7.695 122.213 114.554 -0.059 0.000 2.769 46 T HA 0.194 4.544 4.350 -0.000 0.000 0.293 46 T C 1.213 175.818 174.700 -0.159 0.000 0.931 46 T CA -0.040 61.975 62.100 -0.141 0.000 1.139 46 T CB 0.267 69.017 68.868 -0.197 0.000 0.881 46 T HN 0.574 nan 8.240 nan 0.000 0.532 47 I N 0.625 121.104 120.570 -0.152 0.000 4.312 47 I HA 0.407 4.577 4.170 -0.000 0.000 0.324 47 I C 2.084 178.130 176.117 -0.117 0.000 1.298 47 I CA -0.234 60.998 61.300 -0.113 0.000 1.231 47 I CB -0.116 37.848 38.000 -0.060 0.000 1.152 47 I HN 0.539 nan 8.210 nan 0.000 0.421 48 A N 1.389 124.120 122.820 -0.148 0.000 2.121 48 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 48 A C 0.736 178.326 177.584 0.010 0.000 1.154 48 A CA 1.732 53.732 52.037 -0.062 0.000 0.679 48 A CB -0.922 18.073 19.000 -0.008 0.000 0.795 48 A HN 0.890 nan 8.150 nan 0.000 0.458 49 H N -3.837 115.230 119.070 -0.006 0.000 2.967 49 H HA 0.589 5.145 4.556 -0.000 0.000 0.318 49 H C -3.290 172.029 175.328 -0.015 0.000 1.375 49 H CA -1.859 54.184 56.048 -0.008 0.000 1.132 49 H CB -0.235 29.526 29.762 -0.002 0.000 1.848 49 H HN -0.052 nan 8.280 nan 0.000 0.524 50 P HA 0.198 nan 4.420 nan 0.000 0.269 50 P C -0.691 176.720 177.300 0.185 0.000 1.209 50 P CA -0.324 62.850 63.100 0.125 0.000 0.776 50 P CB 1.208 32.951 31.700 0.072 0.000 0.876 51 V N 4.002 123.947 119.914 0.052 0.000 2.555 51 V HA 0.360 4.480 4.120 -0.000 0.000 0.302 51 V C 0.602 176.671 176.094 -0.042 0.000 1.038 51 V CA -0.866 61.454 62.300 0.034 0.000 0.887 51 V CB 1.841 33.656 31.823 -0.012 0.000 0.991 51 V HN 0.520 nan 8.190 nan 0.000 0.434 52 R N 2.787 123.249 120.500 -0.064 0.000 2.404 52 R HA 0.837 5.177 4.340 -0.000 0.000 0.291 52 R C -0.341 175.751 176.300 -0.346 0.000 1.025 52 R CA -0.330 55.628 56.100 -0.236 0.000 0.991 52 R CB 1.469 31.657 30.300 -0.185 0.000 1.053 52 R HN 0.835 nan 8.270 nan 0.000 0.479 53 A N 3.000 125.491 122.820 -0.549 0.000 2.459 53 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 53 A C -1.724 175.659 177.584 -0.335 0.000 1.039 53 A CA -0.723 51.121 52.037 -0.321 0.000 0.698 53 A CB 1.115 20.049 19.000 -0.111 0.000 1.261 53 A HN 0.627 nan 8.150 nan 0.000 0.405 54 Y N 1.030 121.509 120.300 0.299 0.000 2.499 54 Y HA 0.576 5.126 4.550 -0.000 0.000 0.347 54 Y C -2.496 173.478 175.900 0.123 0.000 0.987 54 Y CA -2.672 55.575 58.100 0.245 0.000 1.044 54 Y CB 1.649 40.199 38.460 0.150 0.000 1.245 54 Y HN 0.437 nan 8.280 nan 0.000 0.461 55 P HA -0.012 nan 4.420 nan 0.000 0.266 55 P C -0.845 176.433 177.300 -0.036 0.000 1.195 55 P CA 0.575 63.398 63.100 -0.461 0.000 0.768 55 P CB 0.368 31.902 31.700 -0.277 0.000 0.838 56 H N 3.841 122.841 119.070 -0.116 0.000 2.759 56 H HA 0.316 4.871 4.556 -0.000 0.000 0.354 56 H C -2.614 172.721 175.328 0.013 0.000 1.074 56 H CA -2.296 53.756 56.048 0.007 0.000 1.226 56 H CB 2.185 31.987 29.762 0.067 0.000 1.648 56 H HN 0.267 nan 8.280 nan 0.000 0.529 57 P HA 0.033 nan 4.420 nan 0.000 0.276 57 P C -0.147 177.018 177.300 -0.224 0.000 1.253 57 P CA -0.303 62.665 63.100 -0.220 0.000 0.766 57 P CB 0.914 32.476 31.700 -0.231 0.000 0.845 58 S N 5.122 120.733 115.700 -0.149 0.000 2.576 58 S HA 0.249 4.719 4.470 -0.000 0.000 0.272 58 S C -1.819 172.505 174.600 -0.459 0.000 1.352 58 S CA -1.010 56.945 58.200 -0.408 0.000 1.021 58 S CB -0.985 61.990 63.200 -0.374 0.000 0.887 58 S HN 0.422 nan 8.310 nan 0.000 0.542 59 P HA 0.094 nan 4.420 nan 0.000 0.268 59 P C 0.904 178.032 177.300 -0.286 0.000 1.208 59 P CA -0.424 62.421 63.100 -0.425 0.000 0.777 59 P CB 0.451 31.848 31.700 -0.505 0.000 0.875 60 L N 0.863 121.956 121.223 -0.217 0.000 2.079 60 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 60 L C 1.482 178.122 176.870 -0.383 0.000 1.081 60 L CA 1.466 56.131 54.840 -0.292 0.000 0.752 60 L CB -0.764 41.100 42.059 -0.325 0.000 0.896 60 L HN 0.494 nan 8.230 nan 0.000 0.433 61 H N -0.087 118.937 119.070 -0.077 0.000 2.540 61 H HA 0.591 5.147 4.556 -0.000 0.000 0.264 61 H C -0.358 174.950 175.328 -0.033 0.000 1.427 61 H CA 0.164 56.187 56.048 -0.042 0.000 1.103 61 H CB 0.192 29.948 29.762 -0.010 0.000 1.572 61 H HN 0.217 nan 8.280 nan 0.000 0.511 62 A N 1.177 123.998 122.820 0.003 0.000 2.612 62 A HA 0.567 4.887 4.320 -0.000 0.000 0.293 62 A C -2.699 174.862 177.584 -0.037 0.000 1.075 62 A CA -1.413 50.648 52.037 0.040 0.000 0.680 62 A CB 1.291 20.301 19.000 0.017 0.000 1.279 62 A HN 0.067 nan 8.150 nan 0.000 0.411 63 P HA 0.163 nan 4.420 nan 0.000 0.272 63 P C -0.521 176.498 177.300 -0.468 0.000 1.254 63 P CA -0.119 62.830 63.100 -0.252 0.000 0.795 63 P CB 0.230 31.733 31.700 -0.329 0.000 1.022 64 H N 1.036 119.771 119.070 -0.558 0.000 2.582 64 H HA 0.290 4.846 4.556 -0.000 0.000 0.345 64 H C -1.195 173.659 175.328 -0.790 0.000 1.104 64 H CA 0.236 55.995 56.048 -0.482 0.000 1.390 64 H CB 0.103 29.696 29.762 -0.282 0.000 1.461 64 H HN 0.157 nan 8.280 nan 0.000 0.551 65 F N 3.859 123.313 119.950 -0.827 0.000 2.574 65 F HA 0.290 4.817 4.527 -0.000 0.000 0.313 65 F C -2.197 173.271 175.800 -0.554 0.000 1.130 65 F CA -2.341 55.359 58.000 -0.500 0.000 0.936 65 F CB 1.774 40.721 39.000 -0.088 0.000 1.219 65 F HN 0.459 nan 8.300 nan 0.000 0.445 66 P HA 0.397 nan 4.420 nan 0.000 0.265 66 P C -1.081 176.375 177.300 0.260 0.000 1.193 66 P CA 0.093 63.312 63.100 0.198 0.000 0.765 66 P CB 0.796 32.758 31.700 0.437 0.000 0.823 67 A N 2.821 125.831 122.820 0.317 0.000 2.604 67 A HA 0.707 5.027 4.320 -0.000 0.000 0.295 67 A C -1.974 175.781 177.584 0.286 0.000 1.067 67 A CA -0.399 51.874 52.037 0.394 0.000 0.683 67 A CB 1.049 20.301 19.000 0.420 0.000 1.281 67 A HN 0.407 nan 8.150 nan 0.000 0.407 68 Y N 0.102 120.609 120.300 0.345 0.000 2.477 68 Y HA 0.642 5.191 4.550 -0.000 0.000 0.347 68 Y C 0.347 176.338 175.900 0.152 0.000 0.981 68 Y CA -0.448 57.806 58.100 0.256 0.000 1.033 68 Y CB 2.222 40.800 38.460 0.196 0.000 1.245 68 Y HN 0.795 nan 8.280 nan 0.000 0.455 69 R N 2.585 123.251 120.500 0.276 0.000 2.229 69 R HA 0.695 5.035 4.340 -0.000 0.000 0.328 69 R C -1.877 174.529 176.300 0.175 0.000 1.009 69 R CA -0.457 55.721 56.100 0.129 0.000 0.864 69 R CB 0.718 31.079 30.300 0.102 0.000 1.085 69 R HN 0.537 nan 8.270 nan 0.000 0.453 70 V N 5.729 125.707 119.914 0.106 0.000 2.417 70 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 70 V C 0.433 176.568 176.094 0.067 0.000 1.024 70 V CA -0.866 61.474 62.300 0.067 0.000 0.861 70 V CB 1.626 33.478 31.823 0.048 0.000 0.985 70 V HN 0.740 nan 8.190 nan 0.000 0.436 71 R N 3.831 124.365 120.500 0.057 0.000 4.138 71 R HA 0.507 4.847 4.340 -0.000 0.000 0.206 71 R C 0.379 176.722 176.300 0.071 0.000 1.667 71 R CA 0.086 56.237 56.100 0.085 0.000 1.481 71 R CB 0.439 30.803 30.300 0.106 0.000 1.388 71 R HN 0.942 nan 8.270 nan 0.000 0.776 72 G N -0.376 108.463 108.800 0.064 0.000 2.561 72 G HA2 0.167 4.127 3.960 -0.000 0.000 0.310 72 G HA3 0.167 4.127 3.960 -0.000 0.000 0.310 72 G C -0.556 174.381 174.900 0.061 0.000 1.292 72 G CA -0.500 44.635 45.100 0.057 0.000 0.811 72 G HN 0.176 nan 8.290 nan 0.000 0.482 73 T N -1.347 113.243 114.554 0.060 0.000 2.816 73 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 73 T C -1.626 173.113 174.700 0.065 0.000 0.993 73 T CA -1.005 61.144 62.100 0.082 0.000 0.994 73 T CB 1.914 70.840 68.868 0.097 0.000 1.025 73 T HN 0.102 nan 8.240 nan 0.000 0.529 74 P HA -0.014 nan 4.420 nan 0.000 0.216 74 P C 1.620 178.940 177.300 0.032 0.000 1.150 74 P CA 1.484 64.600 63.100 0.027 0.000 0.837 74 P CB -0.298 31.394 31.700 -0.012 0.000 0.786 75 A N -0.281 122.562 122.820 0.038 0.000 1.933 75 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 75 A C 1.979 179.603 177.584 0.066 0.000 1.175 75 A CA 1.892 53.955 52.037 0.044 0.000 0.628 75 A CB -1.356 17.660 19.000 0.027 0.000 0.814 75 A HN 0.083 nan 8.150 nan 0.000 0.444 76 D N -0.348 120.082 120.400 0.050 0.000 2.144 76 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 76 D C 1.983 178.306 176.300 0.039 0.000 0.984 76 D CA 1.350 55.373 54.000 0.037 0.000 0.834 76 D CB -0.577 40.234 40.800 0.019 0.000 0.955 76 D HN 0.458 nan 8.370 nan 0.000 0.465 77 C N 0.136 119.463 119.300 0.045 0.000 2.425 77 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 77 C C 2.910 177.942 174.990 0.070 0.000 1.280 77 C CA 0.135 59.183 59.018 0.050 0.000 1.744 77 C CB -0.785 26.982 27.740 0.046 0.000 1.989 77 C HN 0.171 nan 8.230 nan 0.000 0.491 78 V N 1.344 121.313 119.914 0.091 0.000 2.270 78 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 78 V C 2.749 178.922 176.094 0.131 0.000 1.043 78 V CA 2.186 64.565 62.300 0.133 0.000 1.014 78 V CB -1.327 30.604 31.823 0.180 0.000 0.645 78 V HN 0.568 nan 8.190 nan 0.000 0.447 79 A N -0.394 122.526 122.820 0.167 0.000 1.908 79 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 79 A C 2.303 179.862 177.584 -0.042 0.000 1.181 79 A CA 2.053 54.142 52.037 0.088 0.000 0.627 79 A CB -0.590 18.493 19.000 0.139 0.000 0.818 79 A HN 0.447 nan 8.150 nan 0.000 0.445 80 L N -0.714 120.488 121.223 -0.036 0.000 2.027 80 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 80 L C 2.573 179.371 176.870 -0.120 0.000 1.074 80 L CA 1.854 56.635 54.840 -0.099 0.000 0.745 80 L CB -1.094 40.894 42.059 -0.119 0.000 0.898 80 L HN 0.463 nan 8.230 nan 0.000 0.433 81 G N 0.086 108.870 108.800 -0.027 0.000 2.440 81 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 81 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 81 G C 1.460 176.378 174.900 0.029 0.000 1.154 81 G CA 0.597 45.751 45.100 0.090 0.000 0.767 81 G HN 0.284 nan 8.290 nan 0.000 0.552 82 L N 0.028 121.230 121.223 -0.034 0.000 2.191 82 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 82 L C 2.373 179.159 176.870 -0.140 0.000 1.103 82 L CA 1.472 56.249 54.840 -0.105 0.000 0.769 82 L CB -0.686 41.228 42.059 -0.240 0.000 0.908 82 L HN 0.445 nan 8.230 nan 0.000 0.438 83 H N -0.855 118.065 119.070 -0.250 0.000 2.329 83 H HA -0.005 4.551 4.556 -0.000 0.000 0.306 83 H C 2.197 177.326 175.328 -0.332 0.000 1.062 83 H CA 1.305 57.194 56.048 -0.267 0.000 1.364 83 H CB 0.253 29.862 29.762 -0.256 0.000 1.409 83 H HN 0.236 nan 8.280 nan 0.000 0.519 84 L N -0.180 120.703 121.223 -0.566 0.000 2.093 84 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 84 L C 1.440 177.806 176.870 -0.840 0.000 1.085 84 L CA 1.120 55.446 54.840 -0.857 0.000 0.755 84 L CB -0.244 41.051 42.059 -1.273 0.000 0.904 84 L HN 0.198 nan 8.230 nan 0.000 0.435 85 F N -0.426 119.312 119.950 -0.353 0.000 2.654 85 F HA 0.309 4.835 4.527 -0.000 0.000 0.303 85 F C 1.544 177.066 175.800 -0.464 0.000 1.099 85 F CA -0.721 56.945 58.000 -0.556 0.000 1.270 85 F CB -0.212 38.315 39.000 -0.788 0.000 1.024 85 F HN -0.101 nan 8.300 nan 0.000 0.548 86 G N 2.697 111.373 108.800 -0.206 0.000 2.484 86 G HA2 0.262 4.222 3.960 -0.000 0.000 0.235 86 G HA3 0.262 4.222 3.960 -0.000 0.000 0.235 86 G C -2.165 172.658 174.900 -0.129 0.000 1.282 86 G CA -0.631 44.377 45.100 -0.155 0.000 0.857 86 G HN -0.009 nan 8.290 nan 0.000 0.571 87 P HA 0.421 nan 4.420 nan 0.000 0.286 87 P C -0.811 176.473 177.300 -0.027 0.000 1.261 87 P CA -0.466 62.599 63.100 -0.058 0.000 0.821 87 P CB 1.937 33.615 31.700 -0.036 0.000 1.013 88 V N 2.499 122.402 119.914 -0.018 0.000 2.513 88 V HA 0.198 4.318 4.120 -0.000 0.000 0.299 88 V C 0.787 176.896 176.094 0.024 0.000 1.035 88 V CA -0.189 62.127 62.300 0.026 0.000 0.889 88 V CB 1.759 33.603 31.823 0.035 0.000 0.988 88 V HN 0.574 nan 8.190 nan 0.000 0.440 89 D N 2.163 122.590 120.400 0.045 0.000 2.379 89 D HA 0.182 4.822 4.640 -0.000 0.000 0.218 89 D C 0.000 176.302 176.300 0.003 0.000 1.006 89 D CA 0.598 54.614 54.000 0.026 0.000 0.893 89 D CB 1.363 42.191 40.800 0.047 0.000 1.019 89 D HN 0.290 nan 8.370 nan 0.000 0.503 90 L N 0.879 122.118 121.223 0.026 0.000 2.422 90 L HA 0.410 4.750 4.340 -0.000 0.000 0.264 90 L C -1.580 175.311 176.870 0.036 0.000 0.984 90 L CA -0.753 54.090 54.840 0.005 0.000 0.819 90 L CB 2.574 44.656 42.059 0.037 0.000 1.330 90 L HN -0.349 nan 8.230 nan 0.000 0.410 91 V N 5.850 125.783 119.914 0.031 0.000 2.409 91 V HA 0.521 4.640 4.120 -0.000 0.000 0.291 91 V C -0.392 175.752 176.094 0.084 0.000 1.020 91 V CA -0.435 61.899 62.300 0.057 0.000 0.848 91 V CB 1.523 33.387 31.823 0.068 0.000 0.990 91 V HN 0.602 nan 8.190 nan 0.000 0.430 92 L N 3.817 125.088 121.223 0.080 0.000 2.341 92 L HA 0.683 5.023 4.340 -0.000 0.000 0.278 92 L C -0.067 176.852 176.870 0.082 0.000 1.005 92 L CA -0.246 54.679 54.840 0.143 0.000 0.818 92 L CB 2.068 44.165 42.059 0.062 0.000 1.259 92 L HN 0.631 nan 8.230 nan 0.000 0.418 93 S N 1.675 117.473 115.700 0.164 0.000 2.561 93 S HA 0.932 5.402 4.470 -0.000 0.000 0.303 93 S C -0.179 174.497 174.600 0.127 0.000 1.110 93 S CA 0.297 58.543 58.200 0.076 0.000 1.034 93 S CB 1.498 64.723 63.200 0.041 0.000 1.010 93 S HN 1.029 nan 8.310 nan 0.000 0.482 94 G N 2.171 110.976 108.800 0.009 0.000 2.270 94 G HA2 0.040 4.000 3.960 -0.000 0.000 0.268 94 G HA3 0.040 4.000 3.960 -0.000 0.000 0.268 94 G C -1.403 173.416 174.900 -0.135 0.000 1.312 94 G CA -0.310 44.796 45.100 0.010 0.000 1.050 94 G HN 1.081 nan 8.290 nan 0.000 0.474 95 V N 1.571 121.397 119.914 -0.147 0.000 2.455 95 V HA 0.363 4.483 4.120 -0.000 0.000 0.273 95 V C 0.855 176.993 176.094 0.074 0.000 1.045 95 V CA -0.128 62.192 62.300 0.032 0.000 0.976 95 V CB 0.816 32.693 31.823 0.090 0.000 0.993 95 V HN 0.754 nan 8.190 nan 0.000 0.475 96 N N 4.428 123.188 118.700 0.101 0.000 2.492 96 N HA 0.138 4.878 4.740 -0.000 0.000 0.262 96 N C -0.298 175.289 175.510 0.129 0.000 1.202 96 N CA -0.161 52.942 53.050 0.088 0.000 0.926 96 N CB 0.490 39.016 38.487 0.065 0.000 1.078 96 N HN 0.625 nan 8.380 nan 0.000 0.454 97 L N 3.242 124.540 121.223 0.125 0.000 2.375 97 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 97 L C 0.764 177.687 176.870 0.088 0.000 1.162 97 L CA -0.494 54.425 54.840 0.133 0.000 0.991 97 L CB -0.635 41.506 42.059 0.138 0.000 1.315 97 L HN 0.750 nan 8.230 nan 0.000 0.431 98 G N 0.693 109.537 108.800 0.074 0.000 2.351 98 G HA2 0.034 3.994 3.960 -0.000 0.000 0.472 98 G HA3 0.034 3.994 3.960 -0.000 0.000 0.472 98 G C -0.518 174.408 174.900 0.044 0.000 1.570 98 G CA -0.461 44.671 45.100 0.054 0.000 0.921 98 G HN 0.471 nan 8.290 nan 0.000 0.674 99 S N 0.765 116.483 115.700 0.029 0.000 2.584 99 S HA 0.555 5.025 4.470 -0.000 0.000 0.270 99 S C 0.193 174.796 174.600 0.004 0.000 1.346 99 S CA -0.241 57.967 58.200 0.013 0.000 1.018 99 S CB 1.236 64.439 63.200 0.005 0.000 0.899 99 S HN 0.692 nan 8.310 nan 0.000 0.542 100 N N 1.511 120.203 118.700 -0.014 0.000 2.725 100 N HA 0.379 5.119 4.740 -0.000 0.000 0.248 100 N C -1.552 173.929 175.510 -0.048 0.000 1.402 100 N CA -0.149 52.882 53.050 -0.032 0.000 0.766 100 N CB 0.746 39.216 38.487 -0.029 0.000 1.223 100 N HN 0.571 nan 8.380 nan 0.000 0.515 101 L N -0.487 120.701 121.223 -0.057 0.000 2.333 101 L HA 0.660 5.000 4.340 -0.000 0.000 0.269 101 L C 1.506 178.344 176.870 -0.053 0.000 1.010 101 L CA -0.554 54.262 54.840 -0.040 0.000 0.818 101 L CB 1.695 43.749 42.059 -0.009 0.000 1.306 101 L HN 0.456 nan 8.230 nan 0.000 0.430 102 G N 1.277 110.084 108.800 0.011 0.000 2.685 102 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.329 102 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.329 102 G C 0.817 175.765 174.900 0.080 0.000 1.271 102 G CA 1.338 46.483 45.100 0.075 0.000 1.003 102 G HN 1.136 nan 8.290 nan 0.000 0.549 103 H N 0.396 119.559 119.070 0.154 0.000 2.489 103 H HA 0.186 4.742 4.556 0.000 0.000 0.293 103 H C 2.157 177.580 175.328 0.158 0.000 1.066 103 H CA 1.895 58.032 56.048 0.149 0.000 1.305 103 H CB -0.342 29.445 29.762 0.041 0.000 1.386 103 H HN 0.690 nan 8.280 nan 0.000 0.551 104 E N 0.639 120.520 120.200 -0.531 0.000 2.204 104 E HA -0.081 4.268 4.350 -0.000 0.000 0.195 104 E C 1.913 178.496 176.600 -0.028 0.000 0.990 104 E CA 1.094 57.336 56.400 -0.262 0.000 0.821 104 E CB -0.065 29.476 29.700 -0.265 0.000 0.750 104 E HN 0.607 nan 8.360 nan 0.000 0.477 105 I N -0.177 120.380 120.570 -0.021 0.000 2.264 105 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 105 I C 1.806 177.891 176.117 -0.053 0.000 1.111 105 I CA 1.178 62.450 61.300 -0.047 0.000 1.382 105 I CB -0.326 37.620 38.000 -0.090 0.000 1.060 105 I HN 0.252 nan 8.210 nan 0.000 0.418 106 W N 0.516 121.689 121.300 -0.212 0.000 2.338 106 W HA -0.195 4.466 4.660 0.000 0.000 0.304 106 W C 2.368 178.710 176.519 -0.294 0.000 1.212 106 W CA 1.243 58.398 57.345 -0.315 0.000 1.264 106 W CB -0.465 28.674 29.460 -0.536 0.000 1.142 106 W HN 0.218 nan 8.180 nan 0.000 0.512 107 H N -1.582 117.664 119.070 0.294 0.000 2.520 107 H HA 0.208 4.763 4.556 -0.001 0.000 0.284 107 H C 0.547 176.020 175.328 0.241 0.000 1.037 107 H CA 0.332 56.536 56.048 0.259 0.000 1.168 107 H CB -0.194 29.688 29.762 0.201 0.000 1.497 107 H HN -0.141 nan 8.280 nan 0.000 0.547 108 S N 0.808 116.600 115.700 0.153 0.000 2.481 108 S HA 0.230 4.700 4.470 -0.000 0.000 0.276 108 S C 1.593 176.027 174.600 -0.276 0.000 1.247 108 S CA -0.214 57.992 58.200 0.011 0.000 1.053 108 S CB 0.879 64.062 63.200 -0.029 0.000 0.925 108 S HN 0.478 nan 8.310 nan 0.000 0.491 109 G N 3.690 112.222 108.800 -0.446 0.000 2.422 109 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 109 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 109 G C 1.282 175.988 174.900 -0.324 0.000 1.140 109 G CA 1.078 45.682 45.100 -0.826 0.000 0.775 109 G HN 0.716 nan 8.290 nan 0.000 0.545 110 T N 0.908 115.367 114.554 -0.159 0.000 2.746 110 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 110 T C 2.527 177.173 174.700 -0.090 0.000 1.039 110 T CA 1.277 63.328 62.100 -0.081 0.000 1.142 110 T CB -0.205 68.646 68.868 -0.028 0.000 0.866 110 T HN 0.071 nan 8.240 nan 0.000 0.444 111 V N 1.588 121.433 119.914 -0.115 0.000 2.453 111 V HA -0.085 4.035 4.120 -0.000 0.000 0.247 111 V C 2.881 178.901 176.094 -0.124 0.000 1.048 111 V CA 1.403 63.635 62.300 -0.113 0.000 1.049 111 V CB -1.171 30.579 31.823 -0.121 0.000 0.672 111 V HN 0.511 nan 8.190 nan 0.000 0.457 112 A N 0.199 122.915 122.820 -0.173 0.000 1.940 112 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 112 A C 2.414 179.942 177.584 -0.093 0.000 1.176 112 A CA 2.227 54.175 52.037 -0.149 0.000 0.631 112 A CB -0.693 18.161 19.000 -0.243 0.000 0.814 112 A HN 0.570 nan 8.150 nan 0.000 0.446 113 A N -0.253 122.516 122.820 -0.085 0.000 1.873 113 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 113 A C 2.530 180.110 177.584 -0.006 0.000 1.186 113 A CA 2.026 54.045 52.037 -0.030 0.000 0.616 113 A CB -1.055 17.932 19.000 -0.021 0.000 0.823 113 A HN 1.053 nan 8.150 nan 0.000 0.442 114 A N -0.036 122.774 122.820 -0.016 0.000 1.877 114 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 114 A C 2.131 179.717 177.584 0.003 0.000 1.186 114 A CA 2.123 54.161 52.037 0.003 0.000 0.620 114 A CB -0.517 18.473 19.000 -0.015 0.000 0.822 114 A HN 0.565 nan 8.150 nan 0.000 0.443 115 K N -0.820 119.558 120.400 -0.038 0.000 2.103 115 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 115 K C 2.243 178.835 176.600 -0.013 0.000 1.048 115 K CA 1.898 58.165 56.287 -0.032 0.000 0.930 115 K CB -0.157 32.294 32.500 -0.082 0.000 0.716 115 K HN 0.423 nan 8.250 nan 0.000 0.444 116 Q N 0.092 119.862 119.800 -0.050 0.000 2.124 116 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 116 Q C 1.866 177.824 176.000 -0.069 0.000 0.977 116 Q CA 2.122 57.847 55.803 -0.129 0.000 0.850 116 Q CB -0.686 28.002 28.738 -0.083 0.000 0.901 116 Q HN 0.448 nan 8.270 nan 0.000 0.429 117 G N -0.882 107.965 108.800 0.079 0.000 2.418 117 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 117 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 117 G C 1.328 176.311 174.900 0.138 0.000 1.158 117 G CA 0.879 46.078 45.100 0.166 0.000 0.771 117 G HN 0.517 nan 8.290 nan 0.000 0.545 118 Y N 0.747 121.021 120.300 -0.044 0.000 2.242 118 Y HA 0.037 4.587 4.550 0.000 0.000 0.291 118 Y C 2.605 178.461 175.900 -0.073 0.000 1.137 118 Y CA 0.974 59.036 58.100 -0.063 0.000 1.181 118 Y CB -0.044 38.372 38.460 -0.075 0.000 0.989 118 Y HN 0.090 nan 8.280 nan 0.000 0.527 119 L N -1.163 120.019 121.223 -0.068 0.000 2.265 119 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 119 L C 1.141 177.876 176.870 -0.225 0.000 1.117 119 L CA 0.823 55.534 54.840 -0.215 0.000 0.782 119 L CB -0.380 41.487 42.059 -0.320 0.000 0.914 119 L HN 0.206 nan 8.230 nan 0.000 0.441 120 F N -0.191 119.709 119.950 -0.083 0.000 2.692 120 F HA 0.249 4.776 4.527 0.000 0.000 0.303 120 F C 1.716 177.443 175.800 -0.122 0.000 1.114 120 F CA 0.225 58.175 58.000 -0.084 0.000 1.361 120 F CB -0.410 38.559 39.000 -0.051 0.000 1.063 120 F HN 0.115 nan 8.300 nan 0.000 0.550 121 G N 0.601 109.366 108.800 -0.058 0.000 2.136 121 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 121 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 121 G C 0.083 174.910 174.900 -0.122 0.000 0.989 121 G CA 0.103 45.112 45.100 -0.151 0.000 0.682 121 G HN 0.298 nan 8.290 nan 0.000 0.522 122 L N -0.011 121.169 121.223 -0.072 0.000 2.304 122 L HA 0.712 5.052 4.340 -0.000 0.000 0.268 122 L C 0.806 177.627 176.870 -0.081 0.000 1.010 122 L CA -1.042 53.764 54.840 -0.057 0.000 0.813 122 L CB 1.686 43.745 42.059 -0.000 0.000 1.315 122 L HN 0.093 nan 8.230 nan 0.000 0.445 123 S N 0.170 115.742 115.700 -0.213 0.000 2.601 123 S HA 0.734 5.204 4.470 -0.000 0.000 0.271 123 S C -0.214 174.144 174.600 -0.402 0.000 1.305 123 S CA -0.469 57.397 58.200 -0.556 0.000 1.022 123 S CB 1.504 64.007 63.200 -1.162 0.000 0.940 123 S HN 0.688 nan 8.310 nan 0.000 0.525 124 A N 0.830 123.418 122.820 -0.387 0.000 2.604 124 A HA 0.848 5.168 4.320 -0.000 0.000 0.295 124 A C -1.380 176.292 177.584 0.146 0.000 1.067 124 A CA -0.507 51.505 52.037 -0.042 0.000 0.683 124 A CB 1.177 20.192 19.000 0.026 0.000 1.281 124 A HN 1.196 nan 8.150 nan 0.000 0.407 125 A N -0.007 122.916 122.820 0.172 0.000 2.520 125 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 125 A C -0.319 177.249 177.584 -0.025 0.000 1.051 125 A CA 0.107 52.176 52.037 0.054 0.000 0.690 125 A CB 1.257 20.277 19.000 0.032 0.000 1.281 125 A HN 2.529 nan 8.150 nan 0.000 0.402 126 A N 0.946 123.644 122.820 -0.204 0.000 2.325 126 A HA 0.894 5.214 4.320 -0.000 0.000 0.333 126 A C -1.208 176.190 177.584 -0.309 0.000 1.155 126 A CA -0.324 51.655 52.037 -0.097 0.000 0.814 126 A CB 0.368 19.316 19.000 -0.086 0.000 1.206 126 A HN 0.832 nan 8.150 nan 0.000 0.482 127 F N 0.727 120.669 119.950 -0.015 0.000 2.529 127 F HA 0.628 5.155 4.527 -0.000 0.000 0.320 127 F C 0.417 176.222 175.800 0.008 0.000 1.118 127 F CA -0.108 57.891 58.000 -0.000 0.000 0.915 127 F CB 2.677 41.681 39.000 0.006 0.000 1.161 127 F HN 0.471 nan 8.300 nan 0.000 0.445 128 S N 1.365 117.162 115.700 0.161 0.000 2.564 128 S HA 0.796 5.266 4.470 -0.000 0.000 0.274 128 S C -1.379 173.283 174.600 0.105 0.000 1.124 128 S CA -0.821 57.447 58.200 0.113 0.000 0.869 128 S CB 2.444 65.672 63.200 0.048 0.000 1.105 128 S HN 0.278 nan 8.310 nan 0.000 0.472 129 V N 3.805 123.779 119.914 0.099 0.000 2.483 129 V HA 0.481 4.601 4.120 -0.000 0.000 0.297 129 V C -2.372 173.737 176.094 0.025 0.000 1.027 129 V CA -2.064 60.270 62.300 0.057 0.000 0.855 129 V CB 1.990 33.849 31.823 0.059 0.000 0.995 129 V HN 0.690 nan 8.190 nan 0.000 0.424 130 P HA 0.230 nan 4.420 nan 0.000 0.271 130 P C 0.266 177.557 177.300 -0.015 0.000 1.226 130 P CA 0.069 63.164 63.100 -0.008 0.000 0.765 130 P CB 1.568 33.252 31.700 -0.026 0.000 0.835 131 L N 3.000 124.222 121.223 -0.001 0.000 2.276 131 L HA 0.041 4.381 4.340 -0.000 0.000 0.194 131 L C 0.901 177.765 176.870 -0.009 0.000 1.099 131 L CA 0.448 55.285 54.840 -0.005 0.000 0.800 131 L CB -0.853 41.214 42.059 0.014 0.000 0.994 131 L HN 0.491 nan 8.230 nan 0.000 0.475 132 N N 0.948 119.650 118.700 0.003 0.000 2.667 132 N HA -0.199 4.541 4.740 -0.000 0.000 0.263 132 N C 0.571 176.080 175.510 -0.002 0.000 1.038 132 N CA 0.698 53.749 53.050 0.002 0.000 0.749 132 N CB -2.150 36.333 38.487 -0.007 0.000 0.892 132 N HN 0.561 nan 8.380 nan 0.000 0.546 133 G N -0.143 108.661 108.800 0.006 0.000 2.351 133 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.297 133 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.297 133 G C -0.378 174.520 174.900 -0.003 0.000 1.054 133 G CA 0.889 45.992 45.100 0.005 0.000 1.123 133 G HN 1.160 nan 8.290 nan 0.000 0.512 134 E N -0.978 119.218 120.200 -0.006 0.000 3.349 134 E HA 0.248 4.598 4.350 -0.000 0.000 0.381 134 E C 0.404 176.986 176.600 -0.029 0.000 1.019 134 E CA -0.300 56.090 56.400 -0.017 0.000 0.717 134 E CB 0.370 30.054 29.700 -0.028 0.000 1.362 134 E HN 1.283 nan 8.360 nan 0.000 0.458 135 V N 2.131 122.032 119.914 -0.021 0.000 3.367 135 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 135 V C -1.958 174.064 176.094 -0.120 0.000 1.131 135 V CA -0.579 61.697 62.300 -0.039 0.000 1.233 135 V CB -0.180 31.645 31.823 0.003 0.000 1.021 135 V HN 0.552 nan 8.190 nan 0.000 0.497 136 P HA 0.308 nan 4.420 nan 0.000 0.281 136 P C -1.310 175.690 177.300 -0.500 0.000 1.264 136 P CA -0.202 62.639 63.100 -0.431 0.000 0.824 136 P CB 1.065 32.363 31.700 -0.669 0.000 1.092 137 D N 0.511 120.679 120.400 -0.387 0.000 2.473 137 D HA 0.169 4.809 4.640 -0.000 0.000 0.226 137 D C 0.209 176.387 176.300 -0.203 0.000 1.089 137 D CA -0.644 53.228 54.000 -0.214 0.000 0.883 137 D CB -0.443 40.305 40.800 -0.087 0.000 1.029 137 D HN 0.018 nan 8.370 nan 0.000 0.517 138 F N 2.151 122.138 119.950 0.062 0.000 2.546 138 F HA 0.058 4.585 4.527 0.000 0.000 0.298 138 F C 2.325 178.168 175.800 0.072 0.000 1.120 138 F CA 0.658 58.699 58.000 0.070 0.000 1.456 138 F CB -0.346 38.697 39.000 0.072 0.000 1.088 138 F HN 0.513 nan 8.300 nan 0.000 0.572 139 A N -0.028 122.903 122.820 0.185 0.000 1.898 139 A HA 0.113 4.433 4.320 -0.000 0.000 0.214 139 A C 2.582 180.233 177.584 0.112 0.000 1.183 139 A CA 1.328 53.447 52.037 0.136 0.000 0.622 139 A CB -1.327 17.729 19.000 0.093 0.000 0.824 139 A HN 0.353 nan 8.150 nan 0.000 0.444 140 G N -0.387 108.469 108.800 0.094 0.000 2.421 140 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.217 140 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.217 140 G C 1.452 176.460 174.900 0.180 0.000 1.143 140 G CA 0.812 45.975 45.100 0.105 0.000 0.784 140 G HN 0.401 nan 8.290 nan 0.000 0.541 141 L N -0.245 121.089 121.223 0.185 0.000 2.395 141 L HA 0.132 4.472 4.340 -0.000 0.000 0.218 141 L C 2.789 179.830 176.870 0.284 0.000 1.130 141 L CA 0.202 55.205 54.840 0.272 0.000 0.826 141 L CB -0.214 41.969 42.059 0.207 0.000 0.941 141 L HN 0.189 nan 8.230 nan 0.000 0.451 142 R N 0.837 121.462 120.500 0.209 0.000 2.096 142 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 142 R C -0.474 175.890 176.300 0.106 0.000 1.139 142 R CA 1.996 58.189 56.100 0.155 0.000 0.952 142 R CB -1.092 29.278 30.300 0.118 0.000 0.854 142 R HN 0.220 nan 8.270 nan 0.000 0.436 143 P HA -0.161 nan 4.420 nan 0.000 0.215 143 P C 0.335 177.554 177.300 -0.135 0.000 1.153 143 P CA 1.462 64.490 63.100 -0.121 0.000 0.853 143 P CB -0.210 31.326 31.700 -0.274 0.000 0.788 144 W N -1.071 120.272 121.300 0.071 0.000 2.436 144 W HA 0.028 4.688 4.660 0.001 0.000 0.284 144 W C 2.220 178.796 176.519 0.095 0.000 1.225 144 W CA 0.186 57.580 57.345 0.082 0.000 1.271 144 W CB -0.837 28.677 29.460 0.090 0.000 1.114 144 W HN -0.133 nan 8.180 nan 0.000 0.559 145 L N -0.235 121.171 121.223 0.305 0.000 2.056 145 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 145 L C 2.270 179.228 176.870 0.145 0.000 1.078 145 L CA 1.194 56.153 54.840 0.197 0.000 0.749 145 L CB -0.784 41.340 42.059 0.108 0.000 0.901 145 L HN 0.050 nan 8.230 nan 0.000 0.433 146 L N -0.714 120.600 121.223 0.151 0.000 2.017 146 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 146 L C 2.802 179.773 176.870 0.168 0.000 1.073 146 L CA 1.315 56.284 54.840 0.215 0.000 0.745 146 L CB -0.576 41.581 42.059 0.163 0.000 0.894 146 L HN 0.263 nan 8.230 nan 0.000 0.432 147 R N -0.246 120.300 120.500 0.077 0.000 2.091 147 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 147 R C 2.196 178.467 176.300 -0.049 0.000 1.136 147 R CA 2.126 58.227 56.100 0.002 0.000 0.959 147 R CB -0.324 29.947 30.300 -0.048 0.000 0.856 147 R HN 0.272 nan 8.270 nan 0.000 0.437 148 T N 1.515 116.092 114.554 0.039 0.000 2.708 148 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 148 T C 1.825 176.497 174.700 -0.046 0.000 1.037 148 T CA 1.412 63.512 62.100 -0.000 0.000 1.146 148 T CB -0.138 68.885 68.868 0.258 0.000 0.865 148 T HN 0.180 nan 8.240 nan 0.000 0.435 149 L N 0.582 121.770 121.223 -0.058 0.000 2.083 149 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 149 L C 2.766 179.375 176.870 -0.435 0.000 1.083 149 L CA 1.298 55.958 54.840 -0.300 0.000 0.752 149 L CB -0.441 41.238 42.059 -0.635 0.000 0.899 149 L HN 0.255 nan 8.230 nan 0.000 0.433 150 E N -0.031 120.025 120.200 -0.240 0.000 2.058 150 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 150 E C 2.009 178.569 176.600 -0.066 0.000 0.997 150 E CA 2.142 58.531 56.400 -0.019 0.000 0.801 150 E CB -0.104 29.676 29.700 0.133 0.000 0.746 150 E HN 0.288 nan 8.360 nan 0.000 0.450 151 T N 0.925 115.398 114.554 -0.134 0.000 2.708 151 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 151 T C 1.845 176.505 174.700 -0.067 0.000 1.037 151 T CA 1.399 63.421 62.100 -0.130 0.000 1.146 151 T CB -0.312 68.344 68.868 -0.355 0.000 0.865 151 T HN 0.127 nan 8.240 nan 0.000 0.435 152 L N 0.264 121.405 121.223 -0.138 0.000 2.042 152 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 152 L C 2.168 178.890 176.870 -0.246 0.000 1.076 152 L CA 0.785 55.463 54.840 -0.270 0.000 0.749 152 L CB -0.512 41.393 42.059 -0.257 0.000 0.893 152 L HN 0.228 nan 8.230 nan 0.000 0.432 153 L N -0.477 120.700 121.223 -0.077 0.000 2.551 153 L HA -0.090 4.250 4.340 -0.000 0.000 0.228 153 L C 2.356 179.274 176.870 0.080 0.000 1.153 153 L CA 1.379 56.256 54.840 0.061 0.000 0.851 153 L CB -0.748 41.338 42.059 0.044 0.000 0.959 153 L HN 0.148 nan 8.230 nan 0.000 0.451 154 R N -1.495 119.025 120.500 0.034 0.000 2.280 154 R HA 0.173 4.513 4.340 -0.000 0.000 0.195 154 R C 0.456 176.780 176.300 0.041 0.000 0.935 154 R CA -0.200 55.929 56.100 0.048 0.000 1.033 154 R CB 0.126 30.450 30.300 0.040 0.000 0.964 154 R HN 0.230 nan 8.270 nan 0.000 0.489 155 L N 1.721 122.948 121.223 0.008 0.000 2.467 155 L HA 0.035 4.375 4.340 -0.000 0.000 0.270 155 L C 0.821 177.757 176.870 0.111 0.000 1.205 155 L CA 0.007 54.845 54.840 -0.004 0.000 0.828 155 L CB 0.309 42.269 42.059 -0.166 0.000 1.101 155 L HN 0.141 nan 8.230 nan 0.000 0.479 156 E N 2.378 122.632 120.200 0.090 0.000 2.360 156 E HA 0.125 4.475 4.350 -0.000 0.000 0.269 156 E C -0.730 176.002 176.600 0.220 0.000 1.022 156 E CA -0.408 56.062 56.400 0.117 0.000 0.887 156 E CB 0.694 30.432 29.700 0.062 0.000 0.990 156 E HN 0.403 nan 8.360 nan 0.000 0.426 157 R N 3.999 124.617 120.500 0.197 0.000 2.598 157 R HA 0.438 4.778 4.340 -0.000 0.000 0.279 157 R C -1.933 174.430 176.300 0.105 0.000 0.984 157 R CA -1.726 54.489 56.100 0.191 0.000 0.999 157 R CB 0.820 31.198 30.300 0.129 0.000 1.114 157 R HN 0.556 nan 8.270 nan 0.000 0.493 158 P HA 0.248 nan 4.420 nan 0.000 0.279 158 P C -1.221 176.254 177.300 0.292 0.000 1.252 158 P CA -0.326 62.821 63.100 0.078 0.000 0.811 158 P CB 0.653 32.344 31.700 -0.015 0.000 1.035 159 F N 0.138 120.240 119.950 0.254 0.000 2.620 159 F HA 0.722 5.249 4.527 -0.000 0.000 0.320 159 F C -1.609 174.187 175.800 -0.007 0.000 1.069 159 F CA -1.739 56.338 58.000 0.128 0.000 0.953 159 F CB 1.179 40.227 39.000 0.079 0.000 1.322 159 F HN 0.142 nan 8.300 nan 0.000 0.479 160 L N 2.995 124.255 121.223 0.062 0.000 2.457 160 L HA 0.772 5.112 4.340 -0.000 0.000 0.266 160 L C -1.847 175.019 176.870 -0.007 0.000 0.979 160 L CA -0.545 54.194 54.840 -0.168 0.000 0.857 160 L CB 1.511 43.098 42.059 -0.787 0.000 1.213 160 L HN 0.634 nan 8.230 nan 0.000 0.418 161 V N 3.920 123.892 119.914 0.097 0.000 2.656 161 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 161 V C -0.589 175.436 176.094 -0.116 0.000 1.051 161 V CA -0.739 61.575 62.300 0.022 0.000 0.893 161 V CB 2.157 34.022 31.823 0.071 0.000 0.999 161 V HN 0.773 nan 8.190 nan 0.000 0.426 162 N N 3.004 121.622 118.700 -0.137 0.000 2.444 162 N HA 0.539 5.279 4.740 -0.000 0.000 0.262 162 N C -1.141 174.228 175.510 -0.236 0.000 0.974 162 N CA -0.194 52.743 53.050 -0.189 0.000 0.933 162 N CB 1.591 39.996 38.487 -0.136 0.000 1.137 162 N HN 0.419 nan 8.380 nan 0.000 0.498 163 V N 3.565 123.269 119.914 -0.351 0.000 2.435 163 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 163 V C -0.450 175.543 176.094 -0.168 0.000 1.030 163 V CA -0.831 61.271 62.300 -0.330 0.000 0.881 163 V CB 1.314 32.797 31.823 -0.566 0.000 0.983 163 V HN 0.692 nan 8.190 nan 0.000 0.445 164 N N 3.930 122.559 118.700 -0.118 0.000 2.399 164 N HA 0.702 5.442 4.740 -0.000 0.000 0.280 164 N C -1.400 174.082 175.510 -0.048 0.000 1.008 164 N CA -0.439 52.578 53.050 -0.055 0.000 0.894 164 N CB 1.841 40.291 38.487 -0.062 0.000 1.273 164 N HN 0.498 nan 8.380 nan 0.000 0.486 165 L N 3.757 124.980 121.223 0.001 0.000 2.313 165 L HA 0.599 4.939 4.340 -0.000 0.000 0.283 165 L C -2.044 174.782 176.870 -0.073 0.000 1.013 165 L CA -1.690 53.133 54.840 -0.029 0.000 0.816 165 L CB 1.315 43.409 42.059 0.059 0.000 1.236 165 L HN 0.386 nan 8.230 nan 0.000 0.419 166 P HA 0.084 nan 4.420 nan 0.000 0.274 166 P C 0.652 177.864 177.300 -0.148 0.000 1.246 166 P CA -0.580 62.428 63.100 -0.152 0.000 0.795 166 P CB 1.064 32.638 31.700 -0.209 0.000 1.006 167 L N 0.619 121.766 121.223 -0.128 0.000 2.021 167 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 167 L C 1.375 178.177 176.870 -0.114 0.000 1.074 167 L CA 2.151 56.919 54.840 -0.120 0.000 0.760 167 L CB -1.396 40.599 42.059 -0.108 0.000 0.889 167 L HN 0.509 nan 8.230 nan 0.000 0.433 168 R N -0.506 119.911 120.500 -0.139 0.000 2.443 168 R HA 0.328 4.667 4.340 -0.000 0.000 0.287 168 R C -2.320 173.836 176.300 -0.240 0.000 1.425 168 R CA -1.628 54.398 56.100 -0.123 0.000 1.300 168 R CB 0.803 31.055 30.300 -0.079 0.000 1.129 168 R HN 0.051 nan 8.270 nan 0.000 0.577 169 P HA 0.010 nan 4.420 nan 0.000 0.271 169 P C -0.112 176.803 177.300 -0.641 0.000 1.216 169 P CA -0.201 62.399 63.100 -0.833 0.000 0.776 169 P CB 0.788 31.465 31.700 -1.705 0.000 0.881 170 K N 0.907 120.990 120.400 -0.528 0.000 2.477 170 K HA 0.544 4.864 4.320 -0.000 0.000 0.208 170 K C 0.520 177.140 176.600 0.033 0.000 1.117 170 K CA -0.500 55.688 56.287 -0.165 0.000 1.039 170 K CB 0.668 33.018 32.500 -0.249 0.000 0.937 170 K HN 0.509 nan 8.250 nan 0.000 0.570 171 G N 0.671 109.415 108.800 -0.093 0.000 2.342 171 G HA2 0.395 4.355 3.960 -0.000 0.000 0.297 171 G HA3 0.395 4.355 3.960 -0.000 0.000 0.297 171 G C -2.349 172.732 174.900 0.302 0.000 1.313 171 G CA -0.917 44.428 45.100 0.409 0.000 0.830 171 G HN 0.091 nan 8.290 nan 0.000 0.506 172 F N -0.022 120.024 119.950 0.160 0.000 2.556 172 F HA 0.868 5.395 4.527 0.000 0.000 0.314 172 F C -1.239 174.479 175.800 -0.137 0.000 1.106 172 F CA -0.946 57.053 58.000 -0.002 0.000 0.911 172 F CB 1.834 40.859 39.000 0.042 0.000 1.190 172 F HN 0.439 nan 8.300 nan 0.000 0.448 173 L N 4.823 125.525 121.223 -0.869 0.000 2.455 173 L HA 0.326 4.666 4.340 -0.000 0.000 0.264 173 L C -1.547 174.855 176.870 -0.780 0.000 0.968 173 L CA -0.633 53.838 54.840 -0.615 0.000 0.827 173 L CB 2.202 44.033 42.059 -0.381 0.000 1.317 173 L HN 0.692 nan 8.230 nan 0.000 0.407 174 W N 2.163 123.249 121.300 -0.356 0.000 2.287 174 W HA 0.485 5.145 4.660 -0.001 0.000 0.313 174 W C 0.571 176.981 176.519 -0.181 0.000 1.267 174 W CA 0.084 57.284 57.345 -0.242 0.000 1.201 174 W CB 1.678 31.088 29.460 -0.083 0.000 1.196 174 W HN 0.428 nan 8.180 nan 0.000 0.536 175 T N 0.440 115.037 114.554 0.072 0.000 2.887 175 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 175 T C -0.494 174.229 174.700 0.040 0.000 1.087 175 T CA -1.408 60.710 62.100 0.029 0.000 1.009 175 T CB 1.877 70.738 68.868 -0.011 0.000 1.203 175 T HN 0.541 nan 8.240 nan 0.000 0.518 176 R N 0.268 120.779 120.500 0.018 0.000 2.758 176 R HA 0.590 4.930 4.340 -0.000 0.000 0.265 176 R C -0.172 176.138 176.300 0.016 0.000 1.016 176 R CA -1.075 55.032 56.100 0.011 0.000 1.040 176 R CB 0.985 31.284 30.300 -0.002 0.000 1.152 176 R HN 0.778 nan 8.270 nan 0.000 0.503 177 Q N 1.455 121.265 119.800 0.016 0.000 2.313 177 Q HA 0.054 4.394 4.340 -0.000 0.000 0.266 177 Q C -0.634 175.400 176.000 0.056 0.000 0.989 177 Q CA -0.102 55.720 55.803 0.032 0.000 0.890 177 Q CB 1.069 29.826 28.738 0.032 0.000 1.200 177 Q HN 0.647 nan 8.270 nan 0.000 0.396 178 S N 2.966 118.712 115.700 0.075 0.000 2.531 178 S HA 0.227 4.697 4.470 -0.000 0.000 0.279 178 S C -0.635 174.041 174.600 0.126 0.000 1.305 178 S CA -0.550 57.707 58.200 0.095 0.000 1.058 178 S CB 0.413 63.683 63.200 0.116 0.000 0.899 178 S HN 0.492 nan 8.310 nan 0.000 0.493 179 V N 7.490 127.471 119.914 0.113 0.000 2.380 179 V HA 0.392 4.512 4.120 -0.000 0.000 0.268 179 V C 0.093 176.259 176.094 0.119 0.000 1.008 179 V CA -0.578 61.804 62.300 0.135 0.000 0.823 179 V CB 0.586 32.474 31.823 0.108 0.000 1.053 179 V HN 0.823 nan 8.190 nan 0.000 0.446 180 R N 2.046 122.642 120.500 0.159 0.000 2.598 180 R HA 0.833 5.172 4.340 -0.000 0.000 0.279 180 R C 0.207 176.589 176.300 0.135 0.000 0.984 180 R CA -0.401 55.752 56.100 0.089 0.000 0.999 180 R CB 2.023 32.319 30.300 -0.006 0.000 1.114 180 R HN 0.667 nan 8.270 nan 0.000 0.493 181 A N 2.054 124.903 122.820 0.049 0.000 2.322 181 A HA 0.388 4.708 4.320 -0.000 0.000 0.269 181 A C -1.099 176.499 177.584 0.024 0.000 1.094 181 A CA -0.030 52.054 52.037 0.080 0.000 0.807 181 A CB 0.330 19.345 19.000 0.024 0.000 1.047 181 A HN 0.660 nan 8.150 nan 0.000 0.487 182 Y N -0.584 119.687 120.300 -0.047 0.000 2.524 182 Y HA 0.468 5.019 4.550 0.001 0.000 0.344 182 Y C 0.356 176.229 175.900 -0.045 0.000 1.012 182 Y CA -0.480 57.588 58.100 -0.053 0.000 1.068 182 Y CB 1.879 40.284 38.460 -0.091 0.000 1.249 182 Y HN 0.790 nan 8.280 nan 0.000 0.468 183 E N 1.177 121.428 120.200 0.084 0.000 2.166 183 E HA 0.471 4.821 4.350 -0.000 0.000 0.275 183 E C -0.428 176.216 176.600 0.073 0.000 0.941 183 E CA -0.877 55.553 56.400 0.049 0.000 0.784 183 E CB 1.185 30.893 29.700 0.013 0.000 1.115 183 E HN 0.851 nan 8.360 nan 0.000 0.399 184 G N 2.512 111.335 108.800 0.038 0.000 2.364 184 G HA2 0.382 4.342 3.960 -0.000 0.000 0.267 184 G HA3 0.382 4.342 3.960 -0.000 0.000 0.267 184 G C -0.692 174.238 174.900 0.050 0.000 1.233 184 G CA -0.365 44.747 45.100 0.020 0.000 0.885 184 G HN 0.355 nan 8.290 nan 0.000 0.490 185 V N 3.581 123.545 119.914 0.085 0.000 2.447 185 V HA 0.337 4.457 4.120 -0.000 0.000 0.292 185 V C -0.396 175.828 176.094 0.216 0.000 1.021 185 V CA -0.622 61.755 62.300 0.127 0.000 0.850 185 V CB 1.691 33.586 31.823 0.121 0.000 1.005 185 V HN 0.541 nan 8.190 nan 0.000 0.426 186 V N 6.527 126.584 119.914 0.238 0.000 2.444 186 V HA 0.548 4.668 4.120 -0.000 0.000 0.294 186 V C -0.328 175.955 176.094 0.316 0.000 1.022 186 V CA -0.394 62.133 62.300 0.378 0.000 0.850 186 V CB 2.104 34.151 31.823 0.373 0.000 0.992 186 V HN 0.699 nan 8.190 nan 0.000 0.426 187 I N 7.052 127.839 120.570 0.362 0.000 2.382 187 I HA 0.382 4.551 4.170 -0.000 0.000 0.285 187 I C -2.461 173.830 176.117 0.289 0.000 1.007 187 I CA -1.956 59.520 61.300 0.293 0.000 1.142 187 I CB 2.364 40.523 38.000 0.265 0.000 1.289 187 I HN 0.408 nan 8.210 nan 0.000 0.453 188 P HA 0.286 nan 4.420 nan 0.000 0.272 188 P C -0.064 177.113 177.300 -0.205 0.000 1.230 188 P CA -0.111 62.934 63.100 -0.092 0.000 0.788 188 P CB 0.901 32.545 31.700 -0.093 0.000 0.949 189 G N 0.147 108.561 108.800 -0.643 0.000 2.600 189 G HA2 0.612 4.572 3.960 -0.000 0.000 0.293 189 G HA3 0.612 4.572 3.960 -0.000 0.000 0.293 189 G C -1.950 172.116 174.900 -1.389 0.000 1.408 189 G CA -0.737 43.834 45.100 -0.882 0.000 0.782 189 G HN 0.555 nan 8.290 nan 0.000 0.482 190 E N -0.276 119.319 120.200 -1.007 0.000 2.331 190 E HA 0.541 4.891 4.350 -0.000 0.000 0.275 190 E C -1.280 175.263 176.600 -0.095 0.000 0.895 190 E CA -0.951 55.094 56.400 -0.592 0.000 0.753 190 E CB 2.297 31.826 29.700 -0.285 0.000 1.216 190 E HN 0.497 nan 8.360 nan 0.000 0.434 191 D N 1.527 122.045 120.400 0.197 0.000 2.447 191 D HA 0.134 4.774 4.640 -0.000 0.000 0.265 191 D C -1.198 175.170 176.300 0.112 0.000 1.250 191 D CA -1.813 52.358 54.000 0.285 0.000 1.046 191 D CB -0.120 40.807 40.800 0.213 0.000 1.095 191 D HN 0.269 nan 8.370 nan 0.000 0.555 192 P HA -0.122 nan 4.420 nan 0.000 0.223 192 P C 1.001 178.318 177.300 0.028 0.000 1.144 192 P CA 1.164 64.293 63.100 0.049 0.000 0.783 192 P CB 0.056 31.781 31.700 0.041 0.000 0.771 193 M N -1.798 117.818 119.600 0.027 0.000 2.495 193 M HA 0.242 4.722 4.480 -0.000 0.000 0.237 193 M C 1.252 177.552 176.300 0.000 0.000 1.131 193 M CA 0.762 56.069 55.300 0.011 0.000 1.032 193 M CB -0.054 32.551 32.600 0.010 0.000 1.513 193 M HN 0.047 nan 8.290 nan 0.000 0.488 194 G N 1.212 110.009 108.800 -0.005 0.000 2.176 194 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 194 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 194 G C 0.095 174.965 174.900 -0.049 0.000 0.979 194 G CA -0.261 44.821 45.100 -0.030 0.000 0.641 194 G HN 0.437 nan 8.290 nan 0.000 0.530 195 R N 1.777 122.261 120.500 -0.027 0.000 2.442 195 R HA 0.400 4.740 4.340 -0.000 0.000 0.291 195 R C -2.121 174.128 176.300 -0.085 0.000 1.069 195 R CA -1.061 55.019 56.100 -0.034 0.000 1.022 195 R CB 0.756 31.059 30.300 0.004 0.000 0.976 195 R HN 0.245 nan 8.270 nan 0.000 0.443 196 P HA 0.160 nan 4.420 nan 0.000 0.277 196 P C -1.092 176.038 177.300 -0.283 0.000 1.240 196 P CA -0.102 62.800 63.100 -0.331 0.000 0.798 196 P CB 0.730 32.245 31.700 -0.308 0.000 0.979 197 F N -0.440 119.219 119.950 -0.485 0.000 2.779 197 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 197 F C -2.005 173.347 175.800 -0.747 0.000 1.164 197 F CA -1.625 56.062 58.000 -0.521 0.000 0.924 197 F CB 0.687 39.438 39.000 -0.416 0.000 1.348 197 F HN 0.124 nan 8.300 nan 0.000 0.467 198 Y N 0.013 120.321 120.300 0.014 0.000 2.406 198 Y HA 0.469 5.018 4.550 -0.001 0.000 0.340 198 Y C -1.392 174.329 175.900 -0.299 0.000 0.975 198 Y CA -1.237 56.787 58.100 -0.127 0.000 1.056 198 Y CB 1.621 39.962 38.460 -0.198 0.000 1.210 198 Y HN 0.664 nan 8.280 nan 0.000 0.448 199 W N 3.746 125.120 121.300 0.124 0.000 2.316 199 W HA 0.519 5.179 4.660 0.001 0.000 0.311 199 W C -0.887 175.698 176.519 0.110 0.000 1.217 199 W CA -0.411 56.965 57.345 0.053 0.000 1.199 199 W CB 0.646 30.192 29.460 0.143 0.000 1.202 199 W HN 0.386 nan 8.180 nan 0.000 0.528 200 F N 2.934 123.111 119.950 0.380 0.000 2.404 200 F HA 0.533 5.059 4.527 -0.001 0.000 0.354 200 F C 0.654 176.583 175.800 0.216 0.000 1.122 200 F CA -1.066 57.071 58.000 0.228 0.000 1.080 200 F CB 1.349 40.430 39.000 0.135 0.000 1.131 200 F HN 0.438 nan 8.300 nan 0.000 0.471 201 A N 5.148 128.183 122.820 0.359 0.000 3.365 201 A HA 0.357 4.676 4.320 -0.000 0.000 0.258 201 A C -2.718 174.974 177.584 0.181 0.000 0.964 201 A CA -1.259 50.916 52.037 0.229 0.000 0.988 201 A CB -0.359 18.740 19.000 0.165 0.000 1.193 201 A HN 0.367 nan 8.150 nan 0.000 0.508 202 P HA 0.200 nan 4.420 nan 0.000 0.265 202 P C -0.502 176.963 177.300 0.276 0.000 1.193 202 P CA 0.348 63.559 63.100 0.185 0.000 0.765 202 P CB 0.592 32.352 31.700 0.100 0.000 0.823 203 R N 3.584 124.201 120.500 0.196 0.000 2.670 203 R HA 0.651 4.991 4.340 -0.000 0.000 0.289 203 R C -2.730 173.397 176.300 -0.287 0.000 0.965 203 R CA -2.590 53.533 56.100 0.038 0.000 0.899 203 R CB 1.376 31.679 30.300 0.006 0.000 1.173 203 R HN 0.226 nan 8.270 nan 0.000 0.456 204 P HA 0.011 nan 4.420 nan 0.000 0.269 204 P C 0.457 177.532 177.300 -0.375 0.000 1.215 204 P CA -0.296 62.265 63.100 -0.899 0.000 0.780 204 P CB 0.955 32.251 31.700 -0.674 0.000 0.898 205 L N 0.594 121.647 121.223 -0.282 0.000 2.240 205 L HA 0.000 4.340 4.340 -0.000 0.000 0.211 205 L C 1.421 178.233 176.870 -0.096 0.000 1.106 205 L CA 1.321 56.078 54.840 -0.138 0.000 0.793 205 L CB -0.616 41.389 42.059 -0.090 0.000 0.927 205 L HN 0.532 nan 8.230 nan 0.000 0.446 206 K N -0.688 119.653 120.400 -0.099 0.000 2.399 206 K HA 0.446 4.766 4.320 -0.000 0.000 0.260 206 K C -0.785 175.791 176.600 -0.040 0.000 1.049 206 K CA -0.907 55.348 56.287 -0.053 0.000 0.890 206 K CB 1.520 33.999 32.500 -0.034 0.000 1.430 206 K HN -0.222 nan 8.250 nan 0.000 0.459 207 E N 0.209 120.407 120.200 -0.004 0.000 2.374 207 E HA 0.240 4.590 4.350 -0.000 0.000 0.260 207 E C -0.388 176.245 176.600 0.055 0.000 1.101 207 E CA -0.533 55.885 56.400 0.030 0.000 0.907 207 E CB 1.148 30.883 29.700 0.058 0.000 1.014 207 E HN 0.596 nan 8.360 nan 0.000 0.427 208 A N 2.906 125.785 122.820 0.099 0.000 2.511 208 A HA -0.013 4.307 4.320 -0.000 0.000 0.242 208 A C 0.064 177.735 177.584 0.145 0.000 1.069 208 A CA 0.141 52.258 52.037 0.132 0.000 0.763 208 A CB 0.089 19.200 19.000 0.184 0.000 1.001 208 A HN 0.553 nan 8.150 nan 0.000 0.498 209 E N 1.269 121.497 120.200 0.047 0.000 2.366 209 E HA 0.122 4.472 4.350 -0.000 0.000 0.266 209 E C 0.027 176.455 176.600 -0.287 0.000 1.051 209 E CA -0.346 56.003 56.400 -0.085 0.000 0.884 209 E CB 0.788 30.434 29.700 -0.090 0.000 1.006 209 E HN 0.775 nan 8.360 nan 0.000 0.417 210 E N 0.299 120.076 120.200 -0.704 0.000 2.414 210 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 210 E C 0.624 176.755 176.600 -0.781 0.000 1.000 210 E CA 0.878 56.364 56.400 -1.524 0.000 0.914 210 E CB 0.218 29.129 29.700 -1.314 0.000 0.948 210 E HN 0.722 nan 8.360 nan 0.000 0.444 211 G N 2.951 111.354 108.800 -0.661 0.000 2.194 211 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.236 211 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.236 211 G C 0.338 175.208 174.900 -0.051 0.000 0.987 211 G CA 0.350 45.305 45.100 -0.242 0.000 0.635 211 G HN 0.798 nan 8.290 nan 0.000 0.520 212 T N -0.877 113.689 114.554 0.020 0.000 2.902 212 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 212 T C 1.413 176.198 174.700 0.143 0.000 0.992 212 T CA 0.591 62.738 62.100 0.079 0.000 1.015 212 T CB 1.601 70.519 68.868 0.083 0.000 1.044 212 T HN 0.216 nan 8.240 nan 0.000 0.520 213 D N 1.014 121.462 120.400 0.080 0.000 2.104 213 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 213 D C 1.998 178.344 176.300 0.077 0.000 0.994 213 D CA 1.117 55.146 54.000 0.047 0.000 0.830 213 D CB -0.455 40.346 40.800 0.002 0.000 0.959 213 D HN 0.591 nan 8.370 nan 0.000 0.452 214 R N -0.670 119.890 120.500 0.099 0.000 2.083 214 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 214 R C 2.227 178.606 176.300 0.132 0.000 1.137 214 R CA 1.886 58.045 56.100 0.099 0.000 0.951 214 R CB -0.772 29.598 30.300 0.118 0.000 0.851 214 R HN 0.409 nan 8.270 nan 0.000 0.434 215 W N 0.346 121.649 121.300 0.006 0.000 2.358 215 W HA -0.124 4.535 4.660 -0.002 0.000 0.303 215 W C 2.025 178.565 176.519 0.036 0.000 1.208 215 W CA 1.907 59.262 57.345 0.016 0.000 1.274 215 W CB -0.431 29.038 29.460 0.016 0.000 1.138 215 W HN 0.196 nan 8.180 nan 0.000 0.515 216 A N 0.299 123.301 122.820 0.303 0.000 1.908 216 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 216 A C 2.084 179.647 177.584 -0.035 0.000 1.181 216 A CA 3.010 55.145 52.037 0.163 0.000 0.627 216 A CB -1.630 17.488 19.000 0.196 0.000 0.818 216 A HN 0.604 nan 8.150 nan 0.000 0.445 217 V N -2.634 117.241 119.914 -0.064 0.000 2.515 217 V HA 0.029 4.149 4.120 -0.000 0.000 0.250 217 V C 2.445 178.418 176.094 -0.201 0.000 1.058 217 V CA 1.744 63.968 62.300 -0.126 0.000 1.064 217 V CB -1.339 30.429 31.823 -0.091 0.000 0.675 217 V HN 0.516 nan 8.190 nan 0.000 0.461 218 A N -0.399 122.289 122.820 -0.220 0.000 2.067 218 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 218 A C 2.075 179.425 177.584 -0.390 0.000 1.158 218 A CA 1.449 53.328 52.037 -0.263 0.000 0.661 218 A CB -0.423 18.434 19.000 -0.237 0.000 0.801 218 A HN 0.596 nan 8.150 nan 0.000 0.452 219 Q N -1.398 118.086 119.800 -0.525 0.000 2.360 219 Q HA 0.201 4.540 4.340 -0.000 0.000 0.202 219 Q C 1.134 176.682 176.000 -0.753 0.000 0.915 219 Q CA 0.692 56.109 55.803 -0.643 0.000 0.943 219 Q CB 0.140 28.427 28.738 -0.752 0.000 1.064 219 Q HN 0.951 nan 8.270 nan 0.000 0.511 220 G N 0.614 109.075 108.800 -0.566 0.000 2.141 220 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 220 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 220 G C -0.275 174.243 174.900 -0.637 0.000 0.982 220 G CA -0.213 44.545 45.100 -0.570 0.000 0.662 220 G HN 0.230 nan 8.290 nan 0.000 0.527 221 F N 0.009 119.786 119.950 -0.289 0.000 2.425 221 F HA 0.633 5.159 4.527 -0.001 0.000 0.331 221 F C 0.931 176.546 175.800 -0.308 0.000 1.085 221 F CA -1.203 56.623 58.000 -0.291 0.000 1.028 221 F CB 1.659 40.532 39.000 -0.212 0.000 1.177 221 F HN -0.042 nan 8.300 nan 0.000 0.487 222 V N 2.044 121.879 119.914 -0.132 0.000 2.572 222 V HA 0.146 4.266 4.120 -0.000 0.000 0.291 222 V C 0.204 176.107 176.094 -0.319 0.000 1.039 222 V CA -0.064 62.131 62.300 -0.175 0.000 1.055 222 V CB 1.125 32.940 31.823 -0.014 0.000 0.969 222 V HN 0.779 nan 8.190 nan 0.000 0.482 223 S N 4.481 120.013 115.700 -0.282 0.000 2.437 223 S HA 0.763 5.233 4.470 -0.000 0.000 0.305 223 S C -0.285 174.067 174.600 -0.413 0.000 1.109 223 S CA -0.216 57.781 58.200 -0.340 0.000 1.099 223 S CB 1.130 64.232 63.200 -0.164 0.000 1.004 223 S HN 1.105 nan 8.310 nan 0.000 0.475 224 A N 4.334 126.806 122.820 -0.580 0.000 2.310 224 A HA 0.655 4.975 4.320 -0.000 0.000 0.304 224 A C -0.264 177.230 177.584 -0.149 0.000 1.231 224 A CA -0.644 51.091 52.037 -0.504 0.000 0.799 224 A CB 0.932 19.316 19.000 -1.026 0.000 1.162 224 A HN 0.715 nan 8.150 nan 0.000 0.486 225 T N 5.870 120.393 114.554 -0.053 0.000 2.772 225 T HA 0.554 4.904 4.350 -0.000 0.000 0.288 225 T C -2.765 171.977 174.700 0.071 0.000 0.994 225 T CA -1.131 60.996 62.100 0.044 0.000 0.951 225 T CB 1.375 70.231 68.868 -0.020 0.000 0.933 225 T HN 0.538 nan 8.240 nan 0.000 0.447 226 P HA 0.356 nan 4.420 nan 0.000 0.280 226 P C -0.883 176.391 177.300 -0.043 0.000 1.244 226 P CA -0.456 62.673 63.100 0.048 0.000 0.784 226 P CB 0.985 32.688 31.700 0.004 0.000 0.913 227 L N 3.560 124.719 121.223 -0.107 0.000 2.330 227 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 227 L C 1.131 177.888 176.870 -0.188 0.000 1.013 227 L CA -1.114 53.635 54.840 -0.152 0.000 0.816 227 L CB 1.759 43.705 42.059 -0.187 0.000 1.287 227 L HN 0.374 nan 8.230 nan 0.000 0.435 228 R N 1.522 121.928 120.500 -0.157 0.000 2.758 228 R HA 0.571 4.911 4.340 -0.000 0.000 0.265 228 R C 0.060 176.275 176.300 -0.141 0.000 1.016 228 R CA -0.893 55.130 56.100 -0.128 0.000 1.040 228 R CB 1.363 31.619 30.300 -0.075 0.000 1.152 228 R HN 0.530 nan 8.270 nan 0.000 0.503 229 L N -0.608 120.572 121.223 -0.073 0.000 2.354 229 L HA 0.115 4.455 4.340 -0.000 0.000 0.212 229 L C 0.492 177.317 176.870 -0.075 0.000 1.091 229 L CA 0.314 55.116 54.840 -0.063 0.000 0.828 229 L CB -0.042 42.040 42.059 0.039 0.000 0.973 229 L HN 0.680 nan 8.230 nan 0.000 0.461 230 D N 0.784 121.156 120.400 -0.048 0.000 2.343 230 D HA 0.123 4.763 4.640 -0.000 0.000 0.255 230 D C 0.634 176.907 176.300 -0.045 0.000 1.187 230 D CA 0.202 54.181 54.000 -0.034 0.000 0.875 230 D CB 1.493 42.285 40.800 -0.012 0.000 1.136 230 D HN 0.061 nan 8.370 nan 0.000 0.469 231 L N 2.616 123.821 121.223 -0.030 0.000 2.607 231 L HA 0.087 4.427 4.340 -0.000 0.000 0.228 231 L C 0.906 177.805 176.870 0.048 0.000 1.123 231 L CA 0.023 54.867 54.840 0.006 0.000 0.890 231 L CB 0.047 42.132 42.059 0.043 0.000 1.103 231 L HN 0.235 nan 8.230 nan 0.000 0.468 232 T N 0.661 115.231 114.554 0.027 0.000 2.902 232 T HA -0.052 4.298 4.350 -0.000 0.000 0.301 232 T C 0.187 174.906 174.700 0.030 0.000 1.012 232 T CA 0.047 62.164 62.100 0.029 0.000 1.151 232 T CB 0.717 69.595 68.868 0.017 0.000 0.946 232 T HN 0.029 nan 8.240 nan 0.000 0.542 233 D N 2.843 123.264 120.400 0.034 0.000 2.422 233 D HA 0.074 4.714 4.640 -0.000 0.000 0.227 233 D C 0.877 177.189 176.300 0.019 0.000 1.190 233 D CA -0.366 53.652 54.000 0.030 0.000 0.905 233 D CB 0.528 41.346 40.800 0.032 0.000 1.034 233 D HN 0.538 nan 8.370 nan 0.000 0.507 234 E N 1.053 121.262 120.200 0.015 0.000 2.472 234 E HA -0.098 4.252 4.350 -0.000 0.000 0.200 234 E C 1.446 178.050 176.600 0.007 0.000 1.046 234 E CA 0.842 57.248 56.400 0.009 0.000 0.871 234 E CB 0.186 29.890 29.700 0.006 0.000 0.806 234 E HN 0.552 nan 8.360 nan 0.000 0.533 235 T N -2.141 112.418 114.554 0.009 0.000 3.107 235 T HA 0.136 4.486 4.350 -0.000 0.000 0.249 235 T C 1.254 175.958 174.700 0.007 0.000 1.096 235 T CA -0.242 61.862 62.100 0.007 0.000 1.012 235 T CB 0.208 69.080 68.868 0.006 0.000 0.977 235 T HN -0.009 nan 8.240 nan 0.000 0.527 236 R N 0.258 120.763 120.500 0.008 0.000 2.659 236 R HA 0.442 4.782 4.340 -0.000 0.000 0.418 236 R C 0.879 177.183 176.300 0.007 0.000 1.076 236 R CA -0.153 55.951 56.100 0.007 0.000 1.093 236 R CB 0.122 30.427 30.300 0.008 0.000 1.400 236 R HN 0.307 nan 8.270 nan 0.000 0.583 237 L N 0.355 121.582 121.223 0.006 0.000 2.395 237 L HA -0.032 4.307 4.340 -0.000 0.000 0.218 237 L C 0.651 177.523 176.870 0.004 0.000 1.130 237 L CA 1.350 56.193 54.840 0.006 0.000 0.826 237 L CB 0.081 42.143 42.059 0.005 0.000 0.941 237 L HN 0.163 nan 8.230 nan 0.000 0.451 238 Q N 0.810 120.613 119.800 0.004 0.000 3.230 238 Q HA 0.262 4.602 4.340 -0.000 0.000 0.303 238 Q C -2.214 173.788 176.000 0.004 0.000 0.884 238 Q CA -1.359 54.446 55.803 0.004 0.000 0.859 238 Q CB 1.023 29.763 28.738 0.004 0.000 1.432 238 Q HN 0.102 nan 8.270 nan 0.000 0.403 239 P HA 0.022 nan 4.420 nan 0.000 0.268 239 P C -0.329 176.973 177.300 0.005 0.000 1.205 239 P CA 0.022 63.124 63.100 0.004 0.000 0.771 239 P CB 1.077 32.778 31.700 0.002 0.000 0.858 240 T N 3.646 118.203 114.554 0.006 0.000 2.814 240 T HA 0.255 4.605 4.350 -0.000 0.000 0.297 240 T C 0.149 174.855 174.700 0.009 0.000 0.956 240 T CA 0.014 62.119 62.100 0.009 0.000 1.123 240 T CB -0.016 68.858 68.868 0.009 0.000 0.902 240 T HN 0.161 nan 8.240 nan 0.000 0.528 241 L N 3.301 124.532 121.223 0.013 0.000 2.307 241 L HA 0.651 4.991 4.340 -0.000 0.000 0.284 241 L C 0.646 177.533 176.870 0.030 0.000 1.023 241 L CA -0.675 54.172 54.840 0.011 0.000 0.810 241 L CB 0.866 42.926 42.059 0.001 0.000 1.231 241 L HN 0.767 nan 8.230 nan 0.000 0.423 242 A N 3.105 125.940 122.820 0.027 0.000 2.292 242 A HA 0.638 4.958 4.320 -0.000 0.000 0.265 242 A C -0.171 177.484 177.584 0.119 0.000 1.133 242 A CA 0.352 52.422 52.037 0.054 0.000 0.807 242 A CB 0.321 19.342 19.000 0.035 0.000 1.102 242 A HN 0.902 nan 8.150 nan 0.000 0.502 243 H N 0.000 119.069 119.070 -0.002 0.000 2.539 243 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 243 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 243 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 243 H HN 0.000 nan 8.280 nan 0.000 0.496