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 2ovl_1_D DATA FIRST_RESID 3 DATA SEQUENCE LIERVRTDLY RIPLXXXXXX XXXXXXXDFE LITVRIEDSD GATGLGYTYT DATA SEQUENCE VNHGGAAVAT XVDKDLRGCL LGADAEQIEK IWQSXWWRLH YAGRGGHATS DATA SEQUENCE AISAVDIALW DLKGIRARTP LWKLFGGYDP VVPVYAGGID LELPVADLKT DATA SEQUENCE QADRFLAGGF RAIKXKVGRP DLKEDVDRVS ALREHLGDSF PLXVDANXKW DATA SEQUENCE TVDGAIRAAR ALAPFDLHWI EEPTIPDDLV GNARIVRESG HTIAGGENLH DATA SEQUENCE TLYDFHNAVR AGSLTLPEPD VSNIGGYTTF RKVAALAEAN NXLLTSHGVH DATA SEQUENCE DLTVHALASV PHRTYXEAHX XXXXXXXXXX XAVTDGCVSA PDRPGHGVVL DATA SEQUENCE DFERLGRL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 4 I N 1.239 121.811 120.570 0.003 0.000 2.395 4 I HA 0.161 4.331 4.170 -0.000 0.000 0.289 4 I C 0.695 176.817 176.117 0.007 0.000 1.023 4 I CA 0.216 61.520 61.300 0.007 0.000 1.350 4 I CB 1.245 39.252 38.000 0.011 0.000 1.409 4 I HN 0.736 nan 8.210 nan 0.000 0.507 5 E N 5.048 125.252 120.200 0.007 0.000 2.421 5 E HA 0.233 4.582 4.350 -0.000 0.000 0.209 5 E C 0.046 176.650 176.600 0.007 0.000 0.871 5 E CA 0.056 56.459 56.400 0.006 0.000 1.064 5 E CB 0.860 30.562 29.700 0.003 0.000 1.075 5 E HN 0.519 nan 8.360 nan 0.000 0.513 6 R N 0.873 121.378 120.500 0.009 0.000 2.621 6 R HA 0.511 4.851 4.340 -0.000 0.000 0.284 6 R C -1.335 174.974 176.300 0.016 0.000 0.998 6 R CA -0.524 55.581 56.100 0.009 0.000 0.895 6 R CB 2.907 33.209 30.300 0.004 0.000 1.195 6 R HN -0.169 nan 8.270 nan 0.000 0.450 7 V N 3.691 123.615 119.914 0.017 0.000 2.398 7 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 7 V C -0.339 175.770 176.094 0.023 0.000 1.014 7 V CA -0.719 61.597 62.300 0.027 0.000 0.838 7 V CB 1.463 33.303 31.823 0.029 0.000 1.018 7 V HN 0.599 nan 8.190 nan 0.000 0.432 8 R N 2.511 123.026 120.500 0.026 0.000 2.229 8 R HA 0.610 4.949 4.340 -0.000 0.000 0.332 8 R C -0.434 175.894 176.300 0.047 0.000 0.989 8 R CA -0.314 55.796 56.100 0.016 0.000 0.842 8 R CB 1.584 31.873 30.300 -0.019 0.000 1.119 8 R HN 0.575 nan 8.270 nan 0.000 0.456 9 T N 2.667 117.246 114.554 0.040 0.000 2.770 9 T HA 0.286 4.636 4.350 -0.000 0.000 0.283 9 T C -0.627 174.096 174.700 0.038 0.000 0.988 9 T CA -0.704 61.433 62.100 0.061 0.000 0.957 9 T CB 1.199 70.093 68.868 0.044 0.000 0.930 9 T HN 0.373 nan 8.240 nan 0.000 0.443 10 D N 2.242 122.689 120.400 0.077 0.000 2.619 10 D HA 0.447 5.087 4.640 -0.000 0.000 0.241 10 D C -1.078 175.163 176.300 -0.100 0.000 1.087 10 D CA -0.579 53.394 54.000 -0.046 0.000 0.851 10 D CB 2.866 43.684 40.800 0.030 0.000 1.474 10 D HN 0.278 nan 8.370 nan 0.000 0.478 11 L N 2.615 123.653 121.223 -0.309 0.000 2.343 11 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 11 L C -1.875 174.786 176.870 -0.349 0.000 0.996 11 L CA -0.508 54.219 54.840 -0.188 0.000 0.831 11 L CB 0.737 42.744 42.059 -0.087 0.000 1.232 11 L HN 0.222 nan 8.230 nan 0.000 0.413 12 Y N 4.331 124.684 120.300 0.088 0.000 2.328 12 Y HA 0.531 5.081 4.550 -0.000 0.000 0.333 12 Y C 0.234 176.181 175.900 0.078 0.000 0.958 12 Y CA -0.701 57.447 58.100 0.079 0.000 1.167 12 Y CB 1.278 39.785 38.460 0.078 0.000 1.151 12 Y HN 0.356 nan 8.280 nan 0.000 0.470 13 R N 4.624 125.225 120.500 0.168 0.000 2.235 13 R HA 0.399 4.739 4.340 -0.000 0.000 0.338 13 R C -0.960 175.422 176.300 0.138 0.000 1.087 13 R CA -0.229 55.946 56.100 0.124 0.000 0.948 13 R CB 0.283 30.620 30.300 0.062 0.000 1.099 13 R HN 0.692 nan 8.270 nan 0.000 0.483 14 I N 6.028 126.701 120.570 0.171 0.000 2.306 14 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 14 I C -1.797 174.394 176.117 0.123 0.000 1.036 14 I CA -2.284 59.098 61.300 0.137 0.000 1.221 14 I CB 1.392 39.470 38.000 0.130 0.000 1.385 14 I HN 0.215 nan 8.210 nan 0.000 0.472 15 P HA 0.067 nan 4.420 nan 0.000 0.267 15 P C 0.060 177.395 177.300 0.057 0.000 1.205 15 P CA -0.375 62.763 63.100 0.064 0.000 0.765 15 P CB 0.802 32.528 31.700 0.043 0.000 0.828 31 F N 0.623 120.587 119.950 0.022 0.000 2.404 31 F HA 0.371 4.898 4.527 -0.000 0.000 0.354 31 F C 0.078 175.923 175.800 0.075 0.000 1.122 31 F CA -0.316 57.711 58.000 0.044 0.000 1.080 31 F CB 1.359 40.365 39.000 0.010 0.000 1.131 31 F HN 0.216 nan 8.300 nan 0.000 0.471 32 E N 6.580 126.696 120.200 -0.139 0.000 2.028 32 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 32 E C -1.112 175.497 176.600 0.015 0.000 0.962 32 E CA -0.739 55.651 56.400 -0.016 0.000 0.784 32 E CB 1.352 31.033 29.700 -0.032 0.000 1.114 32 E HN 0.409 nan 8.360 nan 0.000 0.414 33 L N 3.979 125.316 121.223 0.191 0.000 2.312 33 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 33 L C -1.141 175.900 176.870 0.284 0.000 1.070 33 L CA -0.332 54.680 54.840 0.286 0.000 0.805 33 L CB 0.665 42.927 42.059 0.338 0.000 1.174 33 L HN 0.330 nan 8.230 nan 0.000 0.434 34 I N 3.954 124.688 120.570 0.274 0.000 2.410 34 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 34 I C -0.008 176.303 176.117 0.324 0.000 1.009 34 I CA -0.121 61.324 61.300 0.242 0.000 1.111 34 I CB 1.838 39.930 38.000 0.153 0.000 1.262 34 I HN 0.723 nan 8.210 nan 0.000 0.443 35 T N 3.362 118.138 114.554 0.370 0.000 2.895 35 T HA 0.871 5.221 4.350 -0.000 0.000 0.283 35 T C -0.472 174.427 174.700 0.331 0.000 1.014 35 T CA -0.764 61.593 62.100 0.429 0.000 1.037 35 T CB 1.686 70.903 68.868 0.583 0.000 1.006 35 T HN 0.190 nan 8.240 nan 0.000 0.468 36 V N 2.806 122.908 119.914 0.313 0.000 2.577 36 V HA 0.568 4.688 4.120 -0.000 0.000 0.303 36 V C -0.248 175.977 176.094 0.218 0.000 1.042 36 V CA -0.971 61.459 62.300 0.217 0.000 0.872 36 V CB 1.748 33.675 31.823 0.172 0.000 0.998 36 V HN 0.889 nan 8.190 nan 0.000 0.423 37 R N 4.793 125.384 120.500 0.152 0.000 2.409 37 R HA 0.698 5.038 4.340 -0.000 0.000 0.313 37 R C -1.232 175.116 176.300 0.080 0.000 0.953 37 R CA -0.493 55.681 56.100 0.124 0.000 0.849 37 R CB 2.124 32.464 30.300 0.067 0.000 1.171 37 R HN 0.615 nan 8.270 nan 0.000 0.458 38 I N 1.980 122.600 120.570 0.083 0.000 2.378 38 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 38 I C -0.122 176.019 176.117 0.041 0.000 0.992 38 I CA -0.504 60.830 61.300 0.057 0.000 1.154 38 I CB 1.908 39.944 38.000 0.061 0.000 1.315 38 I HN 0.527 nan 8.210 nan 0.000 0.448 39 E N 5.651 125.867 120.200 0.026 0.000 2.187 39 E HA 0.279 4.629 4.350 -0.000 0.000 0.268 39 E C -1.345 175.261 176.600 0.010 0.000 0.896 39 E CA -0.735 55.675 56.400 0.016 0.000 0.766 39 E CB 1.681 31.387 29.700 0.010 0.000 1.142 39 E HN 0.663 nan 8.360 nan 0.000 0.408 40 D N 1.541 121.945 120.400 0.005 0.000 2.466 40 D HA 0.036 4.676 4.640 -0.000 0.000 0.262 40 D C 0.836 177.136 176.300 -0.000 0.000 1.177 40 D CA -0.397 53.603 54.000 0.001 0.000 1.035 40 D CB 0.838 41.635 40.800 -0.005 0.000 1.105 40 D HN 0.292 nan 8.370 nan 0.000 0.551 41 S N -1.559 114.140 115.700 -0.002 0.000 2.584 41 S HA -0.126 4.344 4.470 -0.000 0.000 0.240 41 S C 0.157 174.756 174.600 -0.003 0.000 0.975 41 S CA 0.583 58.782 58.200 -0.002 0.000 0.949 41 S CB -0.469 62.729 63.200 -0.002 0.000 0.761 41 S HN 0.464 nan 8.310 nan 0.000 0.536 42 D N 0.022 120.420 120.400 -0.003 0.000 2.469 42 D HA 0.387 5.027 4.640 -0.000 0.000 0.215 42 D C 1.325 177.623 176.300 -0.003 0.000 1.154 42 D CA 0.591 54.589 54.000 -0.004 0.000 0.832 42 D CB 0.532 41.328 40.800 -0.007 0.000 1.008 42 D HN 0.421 nan 8.370 nan 0.000 0.506 43 G N 0.398 109.197 108.800 -0.001 0.000 2.199 43 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.254 43 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.254 43 G C 0.634 175.536 174.900 0.003 0.000 0.982 43 G CA 0.024 45.124 45.100 0.001 0.000 0.632 43 G HN 0.593 nan 8.290 nan 0.000 0.529 44 A N 0.328 123.148 122.820 0.000 0.000 2.440 44 A HA 0.660 4.980 4.320 -0.000 0.000 0.251 44 A C 0.533 178.122 177.584 0.007 0.000 1.089 44 A CA 1.317 53.354 52.037 0.000 0.000 0.779 44 A CB 0.428 19.423 19.000 -0.008 0.000 1.022 44 A HN 0.814 nan 8.150 nan 0.000 0.492 45 T N 1.542 116.105 114.554 0.015 0.000 2.841 45 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 45 T C 0.218 174.943 174.700 0.041 0.000 1.000 45 T CA 0.061 62.179 62.100 0.031 0.000 0.977 45 T CB 1.852 70.743 68.868 0.038 0.000 0.979 45 T HN 1.021 nan 8.240 nan 0.000 0.446 46 G N 1.672 110.509 108.800 0.062 0.000 2.415 46 G HA2 0.636 4.596 3.960 -0.000 0.000 0.327 46 G HA3 0.636 4.596 3.960 -0.000 0.000 0.327 46 G C -1.365 173.633 174.900 0.164 0.000 1.182 46 G CA -0.541 44.609 45.100 0.083 0.000 0.924 46 G HN 0.632 nan 8.290 nan 0.000 0.470 47 L N 1.976 123.344 121.223 0.242 0.000 2.317 47 L HA 0.934 5.273 4.340 -0.000 0.000 0.281 47 L C 0.219 177.367 176.870 0.464 0.000 1.024 47 L CA -0.357 54.715 54.840 0.388 0.000 0.810 47 L CB 1.891 44.243 42.059 0.489 0.000 1.240 47 L HN 0.744 nan 8.230 nan 0.000 0.427 48 G N 3.211 112.234 108.800 0.371 0.000 2.718 48 G HA2 0.620 4.580 3.960 -0.000 0.000 0.295 48 G HA3 0.620 4.580 3.960 -0.000 0.000 0.295 48 G C -2.184 172.889 174.900 0.288 0.000 1.421 48 G CA -0.308 44.929 45.100 0.229 0.000 0.902 48 G HN 0.879 nan 8.290 nan 0.000 0.501 49 Y N -1.837 118.551 120.300 0.146 0.000 2.624 49 Y HA 0.862 5.412 4.550 -0.000 0.000 0.334 49 Y C -0.408 175.578 175.900 0.144 0.000 1.155 49 Y CA -1.012 57.182 58.100 0.156 0.000 1.046 49 Y CB 1.520 40.082 38.460 0.171 0.000 1.316 49 Y HN 0.811 nan 8.280 nan 0.000 0.457 50 T N 0.391 115.160 114.554 0.358 0.000 2.696 50 T HA 0.802 5.152 4.350 -0.000 0.000 0.291 50 T C -2.104 172.757 174.700 0.268 0.000 1.095 50 T CA -0.334 61.875 62.100 0.182 0.000 1.026 50 T CB 1.405 70.254 68.868 -0.032 0.000 1.390 50 T HN 1.238 nan 8.240 nan 0.000 0.513 51 Y N -1.598 118.727 120.300 0.042 0.000 2.741 51 Y HA 0.694 5.244 4.550 -0.000 0.000 0.339 51 Y C -0.781 174.988 175.900 -0.217 0.000 1.226 51 Y CA -0.741 57.276 58.100 -0.138 0.000 1.072 51 Y CB 0.708 38.984 38.460 -0.308 0.000 1.331 51 Y HN 0.849 nan 8.280 nan 0.000 0.453 52 T N -0.937 113.516 114.554 -0.168 0.000 2.841 52 T HA 0.716 5.066 4.350 -0.000 0.000 0.296 52 T C -1.232 173.362 174.700 -0.176 0.000 1.166 52 T CA -0.418 61.607 62.100 -0.126 0.000 1.007 52 T CB 1.284 70.131 68.868 -0.035 0.000 1.253 52 T HN 1.712 nan 8.240 nan 0.000 0.511 53 V N 0.160 120.044 119.914 -0.050 0.000 2.417 53 V HA 0.621 4.741 4.120 -0.000 0.000 0.291 53 V C 0.617 176.710 176.094 -0.001 0.000 1.024 53 V CA -0.258 62.028 62.300 -0.023 0.000 0.861 53 V CB -0.139 31.732 31.823 0.080 0.000 0.985 53 V HN 1.178 nan 8.190 nan 0.000 0.436 54 N N 1.903 120.554 118.700 -0.080 0.000 1.904 54 N HA -0.244 4.496 4.740 -0.000 0.000 0.217 54 N C -0.026 175.098 175.510 -0.642 0.000 1.020 54 N CA 2.317 55.186 53.050 -0.302 0.000 3.606 54 N CB -0.950 37.437 38.487 -0.167 0.000 0.733 54 N HN 0.973 nan 8.380 nan 0.000 0.351 55 H N -2.754 116.332 119.070 0.028 0.000 2.960 55 H HA 0.548 5.104 4.556 -0.000 0.000 0.338 55 H C 0.973 176.325 175.328 0.039 0.000 1.261 55 H CA 0.041 56.103 56.048 0.023 0.000 1.136 55 H CB 1.548 31.321 29.762 0.019 0.000 1.875 55 H HN 0.297 nan 8.280 nan 0.000 0.550 56 G N -0.718 108.165 108.800 0.139 0.000 2.205 56 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.261 56 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.261 56 G C 1.425 176.351 174.900 0.044 0.000 0.980 56 G CA 0.845 45.964 45.100 0.031 0.000 0.632 56 G HN 1.044 nan 8.290 nan 0.000 0.533 57 G N 0.820 109.644 108.800 0.040 0.000 2.446 57 G HA2 0.148 4.108 3.960 -0.000 0.000 0.217 57 G HA3 0.148 4.108 3.960 -0.000 0.000 0.217 57 G C 2.023 176.932 174.900 0.014 0.000 1.168 57 G CA 2.827 47.942 45.100 0.026 0.000 0.771 57 G HN 1.632 nan 8.290 nan 0.000 0.551 58 A N 1.087 123.906 122.820 -0.002 0.000 1.933 58 A HA 0.285 4.605 4.320 -0.000 0.000 0.218 58 A C 2.824 180.395 177.584 -0.023 0.000 1.175 58 A CA 2.228 54.257 52.037 -0.012 0.000 0.628 58 A CB -0.776 18.215 19.000 -0.015 0.000 0.814 58 A HN 0.819 nan 8.150 nan 0.000 0.444 59 A N -0.475 122.317 122.820 -0.048 0.000 1.902 59 A HA -0.022 4.297 4.320 -0.000 0.000 0.217 59 A C 2.244 179.805 177.584 -0.038 0.000 1.181 59 A CA 1.866 53.857 52.037 -0.076 0.000 0.623 59 A CB -0.972 17.919 19.000 -0.181 0.000 0.818 59 A HN 0.385 nan 8.150 nan 0.000 0.443 60 V N -0.108 119.806 119.914 -0.000 0.000 2.261 60 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 60 V C 3.088 179.193 176.094 0.018 0.000 1.047 60 V CA 2.029 64.347 62.300 0.030 0.000 1.015 60 V CB -1.366 30.490 31.823 0.055 0.000 0.642 60 V HN 0.626 nan 8.190 nan 0.000 0.446 61 A N -0.648 122.184 122.820 0.019 0.000 1.917 61 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 61 A C 1.690 179.277 177.584 0.006 0.000 1.182 61 A CA 2.067 54.115 52.037 0.019 0.000 0.633 61 A CB -0.872 18.133 19.000 0.009 0.000 0.819 61 A HN 0.548 nan 8.150 nan 0.000 0.448 65 D N 0.677 121.085 120.400 0.012 0.000 2.117 65 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 65 D C 1.958 178.261 176.300 0.005 0.000 0.982 65 D CA 1.509 55.514 54.000 0.009 0.000 0.828 65 D CB 0.253 41.056 40.800 0.004 0.000 0.967 65 D HN 0.222 nan 8.370 nan 0.000 0.464 66 K N -0.156 120.245 120.400 0.001 0.000 2.276 66 K HA 0.071 4.391 4.320 -0.000 0.000 0.198 66 K C 1.160 177.761 176.600 0.001 0.000 1.052 66 K CA 0.615 56.902 56.287 -0.000 0.000 0.984 66 K CB 0.298 32.795 32.500 -0.004 0.000 0.836 66 K HN 0.262 nan 8.250 nan 0.000 0.490 67 D N 0.339 120.739 120.400 -0.001 0.000 2.490 67 D HA 0.072 4.712 4.640 -0.000 0.000 0.244 67 D C 1.985 178.287 176.300 0.003 0.000 0.979 67 D CA 0.408 54.409 54.000 0.000 0.000 0.924 67 D CB 0.332 41.128 40.800 -0.007 0.000 1.075 67 D HN 0.016 nan 8.370 nan 0.000 0.488 68 L N 1.051 122.275 121.223 0.001 0.000 2.240 68 L HA 0.073 4.412 4.340 -0.000 0.000 0.211 68 L C 2.591 179.469 176.870 0.013 0.000 1.106 68 L CA 0.279 55.121 54.840 0.003 0.000 0.793 68 L CB -0.266 41.790 42.059 -0.004 0.000 0.927 68 L HN -0.065 nan 8.230 nan 0.000 0.446 69 R N 1.274 121.782 120.500 0.013 0.000 2.113 69 R HA -0.195 4.145 4.340 -0.000 0.000 0.244 69 R C 2.195 178.505 176.300 0.017 0.000 1.142 69 R CA 1.977 58.086 56.100 0.016 0.000 0.953 69 R CB -0.732 29.575 30.300 0.012 0.000 0.860 69 R HN 0.316 nan 8.270 nan 0.000 0.438 70 G N -0.299 108.511 108.800 0.016 0.000 2.479 70 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 70 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 70 G C 1.309 176.223 174.900 0.023 0.000 1.115 70 G CA 0.936 46.047 45.100 0.018 0.000 0.757 70 G HN 0.495 nan 8.290 nan 0.000 0.560 71 C N -0.292 119.025 119.300 0.027 0.000 2.563 71 C HA 0.376 4.836 4.460 -0.000 0.000 0.268 71 C C 2.574 177.584 174.990 0.033 0.000 1.365 71 C CA -0.063 58.977 59.018 0.036 0.000 1.754 71 C CB -0.748 27.016 27.740 0.040 0.000 1.932 71 C HN 0.403 nan 8.230 nan 0.000 0.536 72 L N -0.257 120.983 121.223 0.027 0.000 2.262 72 L HA 0.197 4.537 4.340 -0.000 0.000 0.197 72 L C 0.714 177.596 176.870 0.021 0.000 1.073 72 L CA 0.370 55.225 54.840 0.026 0.000 0.800 72 L CB -0.511 41.564 42.059 0.028 0.000 0.987 72 L HN 0.128 nan 8.230 nan 0.000 0.470 73 L N 1.680 122.914 121.223 0.018 0.000 2.615 73 L HA 0.030 4.370 4.340 -0.000 0.000 0.271 73 L C 1.181 178.059 176.870 0.013 0.000 1.183 73 L CA 0.846 55.694 54.840 0.014 0.000 0.933 73 L CB -0.227 41.839 42.059 0.012 0.000 1.199 73 L HN 0.544 nan 8.230 nan 0.000 0.487 74 G N 2.251 111.057 108.800 0.011 0.000 2.175 74 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 74 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 74 G C 0.232 175.139 174.900 0.010 0.000 0.982 74 G CA -0.051 45.055 45.100 0.009 0.000 0.641 74 G HN 0.935 nan 8.290 nan 0.000 0.527 75 A N -0.158 122.670 122.820 0.013 0.000 2.295 75 A HA 0.626 4.945 4.320 -0.000 0.000 0.318 75 A C -0.059 177.529 177.584 0.007 0.000 1.134 75 A CA 0.071 52.116 52.037 0.014 0.000 0.827 75 A CB 0.852 19.866 19.000 0.022 0.000 1.136 75 A HN 0.283 nan 8.150 nan 0.000 0.493 76 D N 1.774 122.176 120.400 0.003 0.000 2.339 76 D HA 0.346 4.986 4.640 -0.000 0.000 0.256 76 D C 1.142 177.432 176.300 -0.016 0.000 1.214 76 D CA 0.564 54.560 54.000 -0.007 0.000 0.877 76 D CB 1.386 42.181 40.800 -0.008 0.000 1.111 76 D HN 0.481 nan 8.370 nan 0.000 0.478 77 A N 4.674 127.479 122.820 -0.024 0.000 2.172 77 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 77 A C 1.764 179.299 177.584 -0.081 0.000 1.154 77 A CA 0.761 52.774 52.037 -0.041 0.000 0.701 77 A CB -0.107 18.874 19.000 -0.033 0.000 0.789 77 A HN 0.564 nan 8.150 nan 0.000 0.465 78 E N 0.238 120.394 120.200 -0.073 0.000 2.274 78 E HA -0.090 4.259 4.350 -0.000 0.000 0.194 78 E C 0.495 177.026 176.600 -0.113 0.000 0.996 78 E CA 0.585 56.925 56.400 -0.100 0.000 0.840 78 E CB -0.096 29.565 29.700 -0.066 0.000 0.772 78 E HN 0.753 nan 8.360 nan 0.000 0.491 79 Q N 0.785 120.542 119.800 -0.072 0.000 3.006 79 Q HA 0.225 4.564 4.340 -0.000 0.000 0.260 79 Q C 1.227 177.199 176.000 -0.045 0.000 1.356 79 Q CA -0.268 55.507 55.803 -0.047 0.000 1.070 79 Q CB 0.276 29.010 28.738 -0.006 0.000 1.507 79 Q HN 0.216 nan 8.270 nan 0.000 0.568 80 I N 0.022 120.513 120.570 -0.132 0.000 2.226 80 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 80 I C 2.208 178.366 176.117 0.069 0.000 1.100 80 I CA 1.089 62.317 61.300 -0.120 0.000 1.374 80 I CB 0.021 37.748 38.000 -0.456 0.000 1.057 80 I HN 0.458 nan 8.210 nan 0.000 0.413 81 E N 1.633 121.873 120.200 0.065 0.000 2.077 81 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 81 E C 2.013 178.734 176.600 0.202 0.000 0.989 81 E CA 1.561 58.047 56.400 0.142 0.000 0.800 81 E CB -0.081 29.667 29.700 0.081 0.000 0.746 81 E HN 0.285 nan 8.360 nan 0.000 0.452 82 K N 0.017 120.500 120.400 0.139 0.000 2.057 82 K HA -0.094 4.225 4.320 -0.000 0.000 0.207 82 K C 1.883 178.593 176.600 0.183 0.000 1.049 82 K CA 1.545 57.921 56.287 0.148 0.000 0.931 82 K CB -0.239 32.316 32.500 0.090 0.000 0.714 82 K HN 0.117 nan 8.250 nan 0.000 0.440 83 I N -0.063 120.601 120.570 0.156 0.000 2.179 83 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 83 I C 2.191 178.432 176.117 0.207 0.000 1.088 83 I CA 1.216 62.604 61.300 0.145 0.000 1.357 83 I CB -1.432 36.627 38.000 0.098 0.000 1.051 83 I HN 0.398 nan 8.210 nan 0.000 0.409 84 W N 2.282 123.645 121.300 0.104 0.000 2.317 84 W HA -0.270 4.390 4.660 -0.000 0.000 0.318 84 W C 2.801 179.437 176.519 0.194 0.000 1.227 84 W CA 1.740 59.166 57.345 0.135 0.000 1.269 84 W CB -0.102 29.426 29.460 0.113 0.000 1.155 84 W HN 0.145 nan 8.180 nan 0.000 0.484 85 Q N 0.330 120.498 119.800 0.612 0.000 2.084 85 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 85 Q C 1.615 177.923 176.000 0.514 0.000 0.978 85 Q CA 1.529 57.700 55.803 0.614 0.000 0.844 85 Q CB -1.458 27.593 28.738 0.521 0.000 0.898 85 Q HN 0.364 nan 8.270 nan 0.000 0.426 89 W N 2.563 123.923 121.300 0.101 0.000 2.467 89 W HA 0.073 4.733 4.660 -0.000 0.000 0.275 89 W C 2.547 179.059 176.519 -0.012 0.000 1.239 89 W CA 1.759 59.109 57.345 0.008 0.000 1.266 89 W CB -0.468 29.043 29.460 0.086 0.000 1.112 89 W HN -0.141 nan 8.180 nan 0.000 0.576 90 R N 0.699 121.292 120.500 0.155 0.000 2.092 90 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 90 R C 1.320 177.635 176.300 0.025 0.000 1.119 90 R CA 1.269 57.425 56.100 0.093 0.000 0.970 90 R CB -0.482 29.854 30.300 0.059 0.000 0.864 90 R HN 0.201 nan 8.270 nan 0.000 0.440 91 L N 0.528 121.705 121.223 -0.076 0.000 2.741 91 L HA 0.102 4.442 4.340 -0.000 0.000 0.237 91 L C 1.671 178.392 176.870 -0.248 0.000 1.178 91 L CA -0.317 54.445 54.840 -0.131 0.000 0.973 91 L CB -0.067 41.897 42.059 -0.158 0.000 1.255 91 L HN 0.332 nan 8.230 nan 0.000 0.498 92 H N 0.387 119.255 119.070 -0.337 0.000 2.326 92 H HA -0.149 4.407 4.556 -0.000 0.000 0.301 92 H C 0.182 175.370 175.328 -0.232 0.000 1.081 92 H CA 0.941 56.704 56.048 -0.475 0.000 1.334 92 H CB 0.185 29.651 29.762 -0.494 0.000 1.385 92 H HN 0.214 nan 8.280 nan 0.000 0.504 93 Y N 0.709 121.020 120.300 0.018 0.000 2.650 93 Y HA 0.221 4.771 4.550 -0.000 0.000 0.331 93 Y C 1.030 176.883 175.900 -0.079 0.000 1.165 93 Y CA 0.944 59.050 58.100 0.011 0.000 1.473 93 Y CB -0.023 38.464 38.460 0.045 0.000 1.224 93 Y HN 0.441 nan 8.280 nan 0.000 0.533 94 A N 3.075 125.482 122.820 -0.688 0.000 3.396 94 A HA -0.268 4.051 4.320 -0.000 0.000 0.267 94 A C 1.294 178.700 177.584 -0.298 0.000 1.139 94 A CA 1.601 53.373 52.037 -0.441 0.000 1.115 94 A CB -2.230 16.633 19.000 -0.229 0.000 1.133 94 A HN 1.216 nan 8.150 nan 0.000 0.920 95 G N -1.984 106.603 108.800 -0.355 0.000 2.968 95 G HA2 0.443 4.403 3.960 -0.000 0.000 0.206 95 G HA3 0.443 4.403 3.960 -0.000 0.000 0.206 95 G C 0.521 175.140 174.900 -0.468 0.000 2.051 95 G CA 0.522 45.407 45.100 -0.358 0.000 0.773 95 G HN 1.440 nan 8.290 nan 0.000 0.741 96 R N 0.335 120.369 120.500 -0.776 0.000 3.188 96 R HA -0.054 4.286 4.340 -0.000 0.000 0.247 96 R C 0.301 176.482 176.300 -0.199 0.000 0.918 96 R CA 0.792 56.411 56.100 -0.801 0.000 0.629 96 R CB -1.646 28.136 30.300 -0.863 0.000 1.087 96 R HN 2.106 nan 8.270 nan 0.000 0.462 97 G N -1.597 107.160 108.800 -0.073 0.000 2.331 97 G HA2 0.405 4.365 3.960 -0.000 0.000 0.402 97 G HA3 0.405 4.365 3.960 -0.000 0.000 0.402 97 G C 0.310 175.219 174.900 0.015 0.000 1.275 97 G CA 0.009 45.167 45.100 0.096 0.000 1.003 97 G HN 1.361 nan 8.290 nan 0.000 0.500 98 G N -1.312 107.524 108.800 0.059 0.000 2.645 98 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.246 98 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.246 98 G C 0.663 175.446 174.900 -0.195 0.000 1.322 98 G CA 1.132 46.209 45.100 -0.039 0.000 0.898 98 G HN 2.053 nan 8.290 nan 0.000 0.573 99 H N 0.009 118.984 119.070 -0.158 0.000 2.390 99 H HA 0.049 4.605 4.556 -0.000 0.000 0.298 99 H C 3.007 178.252 175.328 -0.137 0.000 1.106 99 H CA 3.245 59.198 56.048 -0.160 0.000 1.297 99 H CB -0.488 29.209 29.762 -0.109 0.000 1.375 99 H HN 0.921 nan 8.280 nan 0.000 0.509 100 A N 0.245 123.058 122.820 -0.012 0.000 1.986 100 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 100 A C 2.518 180.064 177.584 -0.063 0.000 1.171 100 A CA 2.245 54.248 52.037 -0.057 0.000 0.640 100 A CB -1.131 17.801 19.000 -0.114 0.000 0.811 100 A HN 0.646 nan 8.150 nan 0.000 0.451 101 T N -3.733 110.788 114.554 -0.055 0.000 2.951 101 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 101 T C 1.890 176.567 174.700 -0.038 0.000 1.073 101 T CA 1.746 63.849 62.100 0.005 0.000 1.134 101 T CB -0.342 68.576 68.868 0.083 0.000 0.884 101 T HN 0.267 nan 8.240 nan 0.000 0.479 102 S N 1.268 116.899 115.700 -0.116 0.000 2.395 102 S HA 0.320 4.790 4.470 -0.000 0.000 0.225 102 S C 2.569 177.140 174.600 -0.048 0.000 1.027 102 S CA 0.637 58.769 58.200 -0.114 0.000 0.965 102 S CB -0.598 62.484 63.200 -0.196 0.000 0.812 102 S HN 0.757 nan 8.310 nan 0.000 0.482 103 A N 1.462 124.261 122.820 -0.035 0.000 1.933 103 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 103 A C 1.992 179.569 177.584 -0.013 0.000 1.175 103 A CA 1.032 53.063 52.037 -0.010 0.000 0.628 103 A CB -0.605 18.386 19.000 -0.015 0.000 0.814 103 A HN 0.485 nan 8.150 nan 0.000 0.444 104 I N -0.413 120.132 120.570 -0.043 0.000 2.353 104 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 104 I C 2.576 178.707 176.117 0.022 0.000 1.119 104 I CA 1.224 62.476 61.300 -0.080 0.000 1.417 104 I CB -0.242 37.623 38.000 -0.226 0.000 1.078 104 I HN 0.222 nan 8.210 nan 0.000 0.421 105 S N 0.998 116.734 115.700 0.061 0.000 2.368 105 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 105 S C 2.285 176.930 174.600 0.076 0.000 1.030 105 S CA 1.357 59.617 58.200 0.101 0.000 0.999 105 S CB -0.383 62.845 63.200 0.048 0.000 0.844 105 S HN 0.539 nan 8.310 nan 0.000 0.459 106 A N 1.286 124.138 122.820 0.055 0.000 1.883 106 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 106 A C 2.374 180.029 177.584 0.118 0.000 1.186 106 A CA 1.748 53.833 52.037 0.079 0.000 0.624 106 A CB -1.019 18.042 19.000 0.100 0.000 0.822 106 A HN 0.344 nan 8.150 nan 0.000 0.444 107 V N 0.385 120.363 119.914 0.107 0.000 2.295 107 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 107 V C 2.335 178.531 176.094 0.170 0.000 1.049 107 V CA 2.521 64.891 62.300 0.117 0.000 1.024 107 V CB -0.917 30.949 31.823 0.071 0.000 0.648 107 V HN 0.734 nan 8.190 nan 0.000 0.447 108 D N -0.107 120.424 120.400 0.217 0.000 2.123 108 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 108 D C 1.997 178.576 176.300 0.466 0.000 0.992 108 D CA 1.380 55.601 54.000 0.369 0.000 0.833 108 D CB -0.074 41.029 40.800 0.506 0.000 0.954 108 D HN 0.275 nan 8.370 nan 0.000 0.455 109 I N 0.839 121.612 120.570 0.338 0.000 2.226 109 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 109 I C 2.514 178.886 176.117 0.426 0.000 1.100 109 I CA 1.206 62.726 61.300 0.366 0.000 1.374 109 I CB -1.542 36.496 38.000 0.064 0.000 1.057 109 I HN 0.078 nan 8.210 nan 0.000 0.413 110 A N 1.229 124.225 122.820 0.294 0.000 1.877 110 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 110 A C 2.416 180.118 177.584 0.197 0.000 1.186 110 A CA 1.374 53.560 52.037 0.248 0.000 0.620 110 A CB -0.898 18.216 19.000 0.191 0.000 0.822 110 A HN 0.394 nan 8.150 nan 0.000 0.443 111 L N -2.701 118.621 121.223 0.165 0.000 2.042 111 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 111 L C 2.638 179.513 176.870 0.007 0.000 1.076 111 L CA 1.512 56.376 54.840 0.039 0.000 0.749 111 L CB -0.551 41.484 42.059 -0.040 0.000 0.893 111 L HN 0.611 nan 8.230 nan 0.000 0.432 112 W N 0.453 121.859 121.300 0.177 0.000 2.388 112 W HA -0.204 4.456 4.660 -0.000 0.000 0.294 112 W C 2.426 178.939 176.519 -0.010 0.000 1.212 112 W CA 1.217 58.636 57.345 0.124 0.000 1.271 112 W CB -0.263 29.358 29.460 0.269 0.000 1.126 112 W HN 0.223 nan 8.180 nan 0.000 0.535 113 D N 0.311 120.860 120.400 0.250 0.000 2.097 113 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 113 D C 2.089 178.357 176.300 -0.053 0.000 0.989 113 D CA 1.479 55.462 54.000 -0.028 0.000 0.827 113 D CB -0.466 40.260 40.800 -0.123 0.000 0.966 113 D HN 0.123 nan 8.370 nan 0.000 0.456 114 L N 0.243 121.470 121.223 0.006 0.000 2.012 114 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 114 L C 2.425 179.271 176.870 -0.040 0.000 1.073 114 L CA 1.724 56.554 54.840 -0.017 0.000 0.748 114 L CB -0.395 41.664 42.059 -0.001 0.000 0.891 114 L HN 0.036 nan 8.230 nan 0.000 0.431 115 K N -0.476 119.896 120.400 -0.046 0.000 2.063 115 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 115 K C 1.867 178.436 176.600 -0.052 0.000 1.048 115 K CA 1.575 57.822 56.287 -0.067 0.000 0.928 115 K CB -0.416 32.010 32.500 -0.124 0.000 0.713 115 K HN 0.522 nan 8.250 nan 0.000 0.442 116 G N 1.359 110.125 108.800 -0.056 0.000 2.408 116 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 116 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 116 G C 1.432 176.268 174.900 -0.106 0.000 1.150 116 G CA 0.483 45.513 45.100 -0.116 0.000 0.776 116 G HN 0.173 nan 8.290 nan 0.000 0.542 117 I N 1.003 121.518 120.570 -0.091 0.000 2.142 117 I HA -0.121 4.048 4.170 -0.000 0.000 0.240 117 I C 2.830 178.914 176.117 -0.055 0.000 1.078 117 I CA 1.166 62.423 61.300 -0.071 0.000 1.343 117 I CB -1.073 36.893 38.000 -0.056 0.000 1.046 117 I HN 0.188 nan 8.210 nan 0.000 0.405 118 R N 0.789 121.259 120.500 -0.049 0.000 2.091 118 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 118 R C 2.150 178.423 176.300 -0.045 0.000 1.136 118 R CA 1.561 57.636 56.100 -0.042 0.000 0.959 118 R CB -0.432 29.844 30.300 -0.040 0.000 0.856 118 R HN 0.370 nan 8.270 nan 0.000 0.437 119 A N 0.838 123.625 122.820 -0.055 0.000 2.235 119 A HA -0.024 4.296 4.320 -0.000 0.000 0.208 119 A C 0.257 177.802 177.584 -0.065 0.000 1.172 119 A CA 0.093 52.095 52.037 -0.058 0.000 0.786 119 A CB -0.218 18.743 19.000 -0.066 0.000 0.804 119 A HN 0.316 nan 8.150 nan 0.000 0.479 120 R N -0.798 119.664 120.500 -0.063 0.000 3.264 120 R HA -0.140 4.200 4.340 -0.000 0.000 0.251 120 R C -0.194 176.061 176.300 -0.075 0.000 0.971 120 R CA 0.942 57.007 56.100 -0.059 0.000 0.658 120 R CB -2.696 27.578 30.300 -0.043 0.000 1.095 120 R HN 0.459 nan 8.270 nan 0.000 0.443 121 T N -0.454 114.037 114.554 -0.105 0.000 2.932 121 T HA 0.446 4.796 4.350 -0.000 0.000 0.318 121 T C -2.756 171.833 174.700 -0.185 0.000 1.265 121 T CA -1.755 60.260 62.100 -0.141 0.000 1.036 121 T CB 1.898 70.662 68.868 -0.172 0.000 1.209 121 T HN -0.035 nan 8.240 nan 0.000 0.484 122 P HA 0.191 nan 4.420 nan 0.000 0.271 122 P C 1.271 178.347 177.300 -0.373 0.000 1.218 122 P CA -0.306 62.702 63.100 -0.155 0.000 0.780 122 P CB 0.759 32.544 31.700 0.143 0.000 0.901 123 L N 1.987 122.847 121.223 -0.604 0.000 2.079 123 L HA -0.156 4.183 4.340 -0.000 0.000 0.210 123 L C 2.603 179.021 176.870 -0.754 0.000 1.081 123 L CA 1.635 55.910 54.840 -0.942 0.000 0.752 123 L CB -0.961 40.349 42.059 -1.248 0.000 0.896 123 L HN 0.604 nan 8.230 nan 0.000 0.433 124 W N 1.125 122.353 121.300 -0.119 0.000 2.374 124 W HA -0.176 4.484 4.660 -0.000 0.000 0.288 124 W C 1.752 178.269 176.519 -0.003 0.000 1.218 124 W CA 0.822 58.211 57.345 0.074 0.000 1.245 124 W CB -0.754 28.818 29.460 0.186 0.000 1.126 124 W HN 0.128 nan 8.180 nan 0.000 0.545 125 K N 0.444 120.288 120.400 -0.926 0.000 2.098 125 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 125 K C 2.200 178.538 176.600 -0.437 0.000 1.051 125 K CA 0.982 56.729 56.287 -0.899 0.000 0.957 125 K CB -0.513 31.391 32.500 -0.995 0.000 0.738 125 K HN -0.015 nan 8.250 nan 0.000 0.447 126 L N 0.698 121.655 121.223 -0.444 0.000 2.042 126 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 126 L C 1.705 178.490 176.870 -0.142 0.000 1.076 126 L CA 1.762 56.416 54.840 -0.309 0.000 0.749 126 L CB -0.341 41.474 42.059 -0.407 0.000 0.893 126 L HN 0.035 nan 8.230 nan 0.000 0.432 127 F N 0.521 120.375 119.950 -0.160 0.000 2.502 127 F HA 0.329 4.855 4.527 -0.000 0.000 0.298 127 F C 1.630 177.388 175.800 -0.069 0.000 1.111 127 F CA 0.328 58.238 58.000 -0.150 0.000 1.445 127 F CB -0.940 37.945 39.000 -0.191 0.000 1.081 127 F HN 0.170 nan 8.300 nan 0.000 0.558 128 G N 0.210 109.067 108.800 0.095 0.000 2.740 128 G HA2 0.133 4.093 3.960 -0.000 0.000 0.267 128 G HA3 0.133 4.093 3.960 -0.000 0.000 0.267 128 G C 0.330 175.306 174.900 0.126 0.000 0.971 128 G CA -0.643 44.497 45.100 0.067 0.000 1.288 128 G HN 0.596 nan 8.290 nan 0.000 0.615 129 G N -0.013 108.804 108.800 0.029 0.000 2.368 129 G HA2 0.376 4.336 3.960 -0.000 0.000 0.233 129 G HA3 0.376 4.336 3.960 -0.000 0.000 0.233 129 G C 0.499 175.643 174.900 0.406 0.000 1.267 129 G CA 0.935 46.180 45.100 0.241 0.000 0.873 129 G HN 1.185 nan 8.290 nan 0.000 0.539 130 Y N 0.888 121.434 120.300 0.409 0.000 2.624 130 Y HA 0.301 4.851 4.550 -0.000 0.000 0.260 130 Y C 0.139 176.175 175.900 0.226 0.000 1.090 130 Y CA 0.624 58.870 58.100 0.244 0.000 1.347 130 Y CB 1.056 39.617 38.460 0.169 0.000 1.349 130 Y HN 0.472 nan 8.280 nan 0.000 0.502 131 D N 0.201 120.594 120.400 -0.012 0.000 2.688 131 D HA 0.203 4.843 4.640 -0.000 0.000 0.210 131 D C -2.450 173.635 176.300 -0.358 0.000 1.333 131 D CA -1.669 52.175 54.000 -0.260 0.000 0.920 131 D CB 2.106 42.669 40.800 -0.395 0.000 1.554 131 D HN 0.089 nan 8.370 nan 0.000 0.579 132 P HA -0.054 nan 4.420 nan 0.000 0.222 132 P C 0.536 177.538 177.300 -0.496 0.000 1.147 132 P CA 0.243 62.738 63.100 -1.008 0.000 0.790 132 P CB 0.458 31.340 31.700 -1.364 0.000 0.780 133 V N 2.167 121.886 119.914 -0.324 0.000 2.387 133 V HA 0.083 4.203 4.120 -0.000 0.000 0.260 133 V C 0.460 176.475 176.094 -0.131 0.000 1.054 133 V CA -0.174 62.006 62.300 -0.199 0.000 0.967 133 V CB 0.973 32.706 31.823 -0.150 0.000 1.036 133 V HN -0.186 nan 8.190 nan 0.000 0.481 134 V N 8.665 128.512 119.914 -0.111 0.000 2.398 134 V HA 0.404 4.523 4.120 -0.000 0.000 0.286 134 V C -1.907 174.174 176.094 -0.022 0.000 1.026 134 V CA -1.898 60.371 62.300 -0.052 0.000 0.868 134 V CB 2.011 33.809 31.823 -0.041 0.000 0.982 134 V HN 0.669 nan 8.190 nan 0.000 0.443 135 P HA 0.272 nan 4.420 nan 0.000 0.272 135 P C -0.736 176.653 177.300 0.148 0.000 1.223 135 P CA 0.182 63.300 63.100 0.030 0.000 0.784 135 P CB 1.559 33.181 31.700 -0.130 0.000 0.923 136 V N -0.136 119.929 119.914 0.250 0.000 3.181 136 V HA 0.808 4.928 4.120 -0.000 0.000 0.308 136 V C -1.335 174.993 176.094 0.391 0.000 1.214 136 V CA -1.136 61.326 62.300 0.270 0.000 1.053 136 V CB 1.838 33.750 31.823 0.148 0.000 1.069 136 V HN 0.686 nan 8.190 nan 0.000 0.441 137 Y N -0.076 120.314 120.300 0.151 0.000 2.562 137 Y HA 0.961 5.511 4.550 -0.000 0.000 0.345 137 Y C -0.444 175.190 175.900 -0.443 0.000 1.045 137 Y CA -1.034 56.990 58.100 -0.127 0.000 1.028 137 Y CB 1.465 39.736 38.460 -0.315 0.000 1.297 137 Y HN 1.157 nan 8.280 nan 0.000 0.463 138 A N 1.815 124.119 122.820 -0.860 0.000 2.276 138 A HA 0.776 5.096 4.320 -0.000 0.000 0.316 138 A C -0.021 177.044 177.584 -0.865 0.000 1.229 138 A CA -0.210 50.903 52.037 -1.540 0.000 0.851 138 A CB 0.009 17.251 19.000 -2.931 0.000 1.165 138 A HN 1.434 nan 8.150 nan 0.000 0.513 139 G N 1.225 109.689 108.800 -0.560 0.000 2.544 139 G HA2 0.575 4.535 3.960 -0.000 0.000 0.313 139 G HA3 0.575 4.535 3.960 -0.000 0.000 0.313 139 G C -0.049 174.815 174.900 -0.060 0.000 1.316 139 G CA 0.024 45.037 45.100 -0.146 0.000 0.944 139 G HN 1.078 nan 8.290 nan 0.000 0.489 140 G N 0.393 109.233 108.800 0.068 0.000 2.441 140 G HA2 0.538 4.498 3.960 -0.000 0.000 0.334 140 G HA3 0.538 4.498 3.960 -0.000 0.000 0.334 140 G C -0.200 174.786 174.900 0.143 0.000 1.161 140 G CA -0.832 44.367 45.100 0.165 0.000 0.935 140 G HN 0.639 nan 8.290 nan 0.000 0.488 141 I N 1.595 122.253 120.570 0.146 0.000 2.325 141 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 141 I C -0.294 175.870 176.117 0.078 0.000 1.128 141 I CA -0.382 60.989 61.300 0.118 0.000 1.261 141 I CB 0.545 38.630 38.000 0.142 0.000 1.529 141 I HN 0.532 nan 8.210 nan 0.000 0.557 142 D N 2.475 122.913 120.400 0.063 0.000 2.593 142 D HA 0.017 4.657 4.640 -0.000 0.000 0.241 142 D C 1.405 177.718 176.300 0.022 0.000 1.257 142 D CA -0.437 53.585 54.000 0.037 0.000 0.828 142 D CB 0.519 41.341 40.800 0.037 0.000 1.049 142 D HN 0.218 nan 8.370 nan 0.000 0.490 143 L N 0.823 122.059 121.223 0.022 0.000 1.989 143 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 143 L C 1.168 178.043 176.870 0.008 0.000 1.071 143 L CA 1.881 56.727 54.840 0.010 0.000 0.749 143 L CB -0.355 41.705 42.059 0.002 0.000 0.890 143 L HN 0.069 nan 8.230 nan 0.000 0.431 144 E N -0.267 119.939 120.200 0.010 0.000 2.304 144 E HA 0.112 4.462 4.350 -0.000 0.000 0.212 144 E C -0.652 175.948 176.600 0.000 0.000 1.185 144 E CA -0.285 56.119 56.400 0.007 0.000 1.326 144 E CB -0.015 29.691 29.700 0.010 0.000 1.283 144 E HN 0.154 nan 8.360 nan 0.000 0.440 145 L N 0.915 122.136 121.223 -0.004 0.000 2.307 145 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 145 L C -2.631 174.225 176.870 -0.023 0.000 1.023 145 L CA -2.310 52.521 54.840 -0.015 0.000 0.810 145 L CB 1.032 43.081 42.059 -0.017 0.000 1.231 145 L HN -0.178 nan 8.230 nan 0.000 0.423 146 P HA 0.040 nan 4.420 nan 0.000 0.266 146 P C 0.869 178.138 177.300 -0.052 0.000 1.195 146 P CA -0.257 62.821 63.100 -0.037 0.000 0.768 146 P CB 0.685 32.362 31.700 -0.039 0.000 0.838 147 V N 2.729 122.610 119.914 -0.055 0.000 2.380 147 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 147 V C 2.256 178.290 176.094 -0.101 0.000 1.063 147 V CA 2.579 64.835 62.300 -0.074 0.000 1.055 147 V CB -1.544 30.235 31.823 -0.073 0.000 0.657 147 V HN 0.700 nan 8.190 nan 0.000 0.455 148 A N 0.244 123.008 122.820 -0.094 0.000 1.865 148 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 148 A C 2.034 179.546 177.584 -0.119 0.000 1.191 148 A CA 2.156 54.127 52.037 -0.110 0.000 0.623 148 A CB -0.651 18.298 19.000 -0.084 0.000 0.826 148 A HN 0.563 nan 8.150 nan 0.000 0.444 149 D N -0.500 119.843 120.400 -0.096 0.000 2.178 149 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 149 D C 1.824 178.057 176.300 -0.113 0.000 0.974 149 D CA 1.069 55.009 54.000 -0.099 0.000 0.841 149 D CB -0.435 40.317 40.800 -0.079 0.000 0.953 149 D HN 0.331 nan 8.370 nan 0.000 0.478 150 L N 1.498 122.663 121.223 -0.096 0.000 2.079 150 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 150 L C 1.809 178.620 176.870 -0.099 0.000 1.081 150 L CA 1.776 56.567 54.840 -0.082 0.000 0.752 150 L CB -0.262 41.762 42.059 -0.058 0.000 0.896 150 L HN -0.126 nan 8.230 nan 0.000 0.433 151 K N -1.753 118.558 120.400 -0.149 0.000 2.228 151 K HA -0.022 4.297 4.320 -0.000 0.000 0.202 151 K C 1.821 178.337 176.600 -0.140 0.000 1.051 151 K CA 1.334 57.495 56.287 -0.210 0.000 0.960 151 K CB -0.184 32.007 32.500 -0.515 0.000 0.743 151 K HN 0.370 nan 8.250 nan 0.000 0.458 152 T N 1.576 116.040 114.554 -0.149 0.000 2.770 152 T HA -0.177 4.172 4.350 -0.000 0.000 0.263 152 T C 1.917 176.504 174.700 -0.187 0.000 1.039 152 T CA 1.077 63.097 62.100 -0.134 0.000 1.142 152 T CB -0.088 68.703 68.868 -0.128 0.000 0.868 152 T HN 0.290 nan 8.240 nan 0.000 0.435 153 Q N 0.747 120.395 119.800 -0.253 0.000 2.096 153 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 153 Q C 2.484 178.108 176.000 -0.627 0.000 0.982 153 Q CA 1.648 57.156 55.803 -0.492 0.000 0.850 153 Q CB -0.323 28.157 28.738 -0.430 0.000 0.901 153 Q HN 0.536 nan 8.270 nan 0.000 0.422 154 A N 1.129 123.801 122.820 -0.246 0.000 1.908 154 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 154 A C 1.717 179.285 177.584 -0.025 0.000 1.181 154 A CA 1.860 53.883 52.037 -0.023 0.000 0.627 154 A CB -0.663 18.381 19.000 0.073 0.000 0.818 154 A HN 0.495 nan 8.150 nan 0.000 0.445 155 D N -0.556 119.822 120.400 -0.036 0.000 2.117 155 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 155 D C 2.200 178.480 176.300 -0.032 0.000 0.987 155 D CA 1.111 55.101 54.000 -0.016 0.000 0.829 155 D CB -0.338 40.463 40.800 0.001 0.000 0.961 155 D HN 0.447 nan 8.370 nan 0.000 0.460 156 R N -0.118 120.307 120.500 -0.124 0.000 2.073 156 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 156 R C 2.423 178.759 176.300 0.060 0.000 1.134 156 R CA 0.826 56.864 56.100 -0.103 0.000 0.952 156 R CB -0.423 29.733 30.300 -0.240 0.000 0.850 156 R HN 0.176 nan 8.270 nan 0.000 0.433 157 F N 1.238 121.230 119.950 0.070 0.000 2.126 157 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 157 F C 2.277 178.237 175.800 0.267 0.000 1.096 157 F CA 1.005 59.114 58.000 0.183 0.000 1.255 157 F CB -0.844 38.165 39.000 0.016 0.000 0.997 157 F HN -0.032 nan 8.300 nan 0.000 0.479 158 L N -0.700 120.713 121.223 0.317 0.000 2.083 158 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 158 L C 2.661 179.619 176.870 0.147 0.000 1.083 158 L CA 1.137 56.101 54.840 0.205 0.000 0.752 158 L CB -1.091 41.002 42.059 0.057 0.000 0.899 158 L HN 0.125 nan 8.230 nan 0.000 0.433 159 A N 0.417 123.306 122.820 0.114 0.000 1.930 159 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 159 A C 2.324 179.950 177.584 0.070 0.000 1.175 159 A CA 1.487 53.564 52.037 0.067 0.000 0.627 159 A CB -1.108 17.915 19.000 0.039 0.000 0.815 159 A HN 0.426 nan 8.150 nan 0.000 0.443 160 G N -1.921 106.959 108.800 0.133 0.000 2.625 160 G HA2 0.296 4.256 3.960 -0.000 0.000 0.214 160 G HA3 0.296 4.256 3.960 -0.000 0.000 0.214 160 G C 1.184 176.033 174.900 -0.085 0.000 1.132 160 G CA 0.803 45.947 45.100 0.072 0.000 0.782 160 G HN 1.691 nan 8.290 nan 0.000 0.538 161 G N -1.319 107.470 108.800 -0.019 0.000 2.195 161 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.224 161 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.224 161 G C 0.232 175.086 174.900 -0.076 0.000 0.990 161 G CA -0.265 44.783 45.100 -0.087 0.000 0.639 161 G HN 0.252 nan 8.290 nan 0.000 0.514 162 F N 1.330 121.326 119.950 0.077 0.000 2.538 162 F HA 0.486 5.013 4.527 -0.000 0.000 0.371 162 F C 1.797 177.682 175.800 0.140 0.000 1.087 162 F CA 0.316 58.356 58.000 0.067 0.000 1.250 162 F CB 0.705 39.729 39.000 0.041 0.000 1.110 162 F HN -0.020 nan 8.300 nan 0.000 0.570 163 R N 2.044 122.681 120.500 0.229 0.000 2.629 163 R HA 0.602 4.942 4.340 -0.000 0.000 0.386 163 R C -0.798 175.171 176.300 -0.552 0.000 1.071 163 R CA -0.280 55.843 56.100 0.039 0.000 1.104 163 R CB 0.645 30.956 30.300 0.018 0.000 1.370 163 R HN 0.556 nan 8.270 nan 0.000 0.574 164 A N 1.044 123.655 122.820 -0.348 0.000 2.513 164 A HA 0.572 4.891 4.320 -0.000 0.000 0.296 164 A C -1.382 176.047 177.584 -0.259 0.000 1.052 164 A CA -0.619 51.017 52.037 -0.668 0.000 0.714 164 A CB 1.444 19.868 19.000 -0.960 0.000 1.279 164 A HN 0.032 nan 8.150 nan 0.000 0.397 165 I N 1.388 121.843 120.570 -0.191 0.000 2.686 165 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 165 I C -0.003 175.981 176.117 -0.223 0.000 1.114 165 I CA -0.470 60.755 61.300 -0.124 0.000 1.038 165 I CB 2.016 40.094 38.000 0.129 0.000 1.238 165 I HN 0.898 nan 8.210 nan 0.000 0.420 169 V N -3.798 116.079 119.914 -0.062 0.000 3.112 169 V HA 0.944 5.064 4.120 -0.000 0.000 0.310 169 V C 0.437 176.419 176.094 -0.187 0.000 1.364 169 V CA -0.070 62.203 62.300 -0.046 0.000 1.058 169 V CB 1.587 33.438 31.823 0.047 0.000 1.079 169 V HN 1.166 nan 8.190 nan 0.000 0.463 170 G N 0.414 109.142 108.800 -0.119 0.000 2.151 170 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.156 170 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.156 170 G C 0.067 174.970 174.900 0.005 0.000 1.017 170 G CA -0.157 44.789 45.100 -0.257 0.000 0.686 170 G HN 0.812 nan 8.290 nan 0.000 0.503 171 R N -0.184 120.379 120.500 0.106 0.000 2.694 171 R HA 0.245 4.584 4.340 -0.000 0.000 0.268 171 R C -1.307 175.070 176.300 0.128 0.000 1.061 171 R CA -0.989 55.166 56.100 0.091 0.000 1.133 171 R CB 0.305 30.656 30.300 0.086 0.000 1.020 171 R HN 0.017 nan 8.270 nan 0.000 0.475 172 P HA -0.128 nan 4.420 nan 0.000 0.218 172 P C 0.002 177.358 177.300 0.094 0.000 1.146 172 P CA 1.416 64.569 63.100 0.089 0.000 0.813 172 P CB 0.234 31.968 31.700 0.057 0.000 0.778 173 D N -0.557 119.895 120.400 0.086 0.000 2.453 173 D HA 0.052 4.692 4.640 -0.000 0.000 0.238 173 D C 0.941 177.294 176.300 0.088 0.000 1.088 173 D CA -0.539 53.504 54.000 0.072 0.000 0.854 173 D CB 1.141 41.971 40.800 0.049 0.000 1.076 173 D HN -0.222 nan 8.370 nan 0.000 0.533 174 L N 5.529 126.801 121.223 0.083 0.000 2.089 174 L HA -0.203 4.136 4.340 -0.000 0.000 0.213 174 L C 2.108 179.019 176.870 0.069 0.000 1.079 174 L CA 1.941 56.828 54.840 0.079 0.000 0.758 174 L CB -0.507 41.551 42.059 -0.001 0.000 0.891 174 L HN 0.312 nan 8.230 nan 0.000 0.433 175 K N 0.301 120.730 120.400 0.049 0.000 2.113 175 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 175 K C 1.895 178.522 176.600 0.046 0.000 1.047 175 K CA 2.086 58.400 56.287 0.046 0.000 0.928 175 K CB -0.296 32.224 32.500 0.034 0.000 0.716 175 K HN 0.628 nan 8.250 nan 0.000 0.446 176 E N -0.013 120.215 120.200 0.047 0.000 2.077 176 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 176 E C 1.702 178.323 176.600 0.036 0.000 0.989 176 E CA 1.273 57.695 56.400 0.036 0.000 0.800 176 E CB -0.159 29.563 29.700 0.038 0.000 0.746 176 E HN 0.389 nan 8.360 nan 0.000 0.452 177 D N 0.552 120.995 120.400 0.071 0.000 2.117 177 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 177 D C 2.155 178.475 176.300 0.033 0.000 0.987 177 D CA 0.781 54.829 54.000 0.081 0.000 0.829 177 D CB -0.202 40.707 40.800 0.182 0.000 0.961 177 D HN 0.001 nan 8.370 nan 0.000 0.460 178 V N 1.868 121.818 119.914 0.059 0.000 2.287 178 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 178 V C 1.966 178.013 176.094 -0.077 0.000 1.053 178 V CA 1.836 64.174 62.300 0.063 0.000 1.027 178 V CB -0.387 31.526 31.823 0.150 0.000 0.646 178 V HN 0.110 nan 8.190 nan 0.000 0.447 179 D N -0.248 120.131 120.400 -0.036 0.000 2.097 179 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 179 D C 2.398 178.625 176.300 -0.122 0.000 0.984 179 D CA 1.216 55.177 54.000 -0.065 0.000 0.826 179 D CB -0.271 40.516 40.800 -0.023 0.000 0.973 179 D HN 0.403 nan 8.370 nan 0.000 0.460 180 R N 0.481 120.925 120.500 -0.093 0.000 2.091 180 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 180 R C 2.460 178.668 176.300 -0.153 0.000 1.136 180 R CA 0.748 56.791 56.100 -0.095 0.000 0.959 180 R CB -0.406 29.865 30.300 -0.049 0.000 0.856 180 R HN 0.074 nan 8.270 nan 0.000 0.437 181 V N 0.076 119.854 119.914 -0.225 0.000 2.379 181 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 181 V C 2.371 178.117 176.094 -0.581 0.000 1.044 181 V CA 1.926 64.028 62.300 -0.330 0.000 1.036 181 V CB -0.313 31.316 31.823 -0.324 0.000 0.664 181 V HN 0.358 nan 8.190 nan 0.000 0.453 182 S N -0.011 115.193 115.700 -0.827 0.000 2.370 182 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 182 S C 2.149 176.592 174.600 -0.263 0.000 1.033 182 S CA 1.782 59.529 58.200 -0.754 0.000 1.011 182 S CB -0.320 62.635 63.200 -0.409 0.000 0.852 182 S HN 0.612 nan 8.310 nan 0.000 0.457 183 A N 1.177 123.886 122.820 -0.185 0.000 1.877 183 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 183 A C 2.136 179.689 177.584 -0.052 0.000 1.186 183 A CA 1.616 53.597 52.037 -0.093 0.000 0.620 183 A CB -0.971 17.973 19.000 -0.094 0.000 0.822 183 A HN 0.535 nan 8.150 nan 0.000 0.443 184 L N -0.334 120.847 121.223 -0.071 0.000 2.131 184 L HA -0.092 4.247 4.340 -0.000 0.000 0.210 184 L C 2.412 179.286 176.870 0.007 0.000 1.092 184 L CA 2.192 57.028 54.840 -0.006 0.000 0.759 184 L CB -0.676 41.369 42.059 -0.023 0.000 0.903 184 L HN 0.484 nan 8.230 nan 0.000 0.435 185 R N 0.088 120.571 120.500 -0.029 0.000 2.066 185 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 185 R C 2.227 178.554 176.300 0.046 0.000 1.131 185 R CA 2.036 58.154 56.100 0.031 0.000 0.955 185 R CB -0.649 29.695 30.300 0.074 0.000 0.851 185 R HN 0.554 nan 8.270 nan 0.000 0.432 186 E N -1.111 119.115 120.200 0.044 0.000 2.110 186 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 186 E C 1.659 178.291 176.600 0.053 0.000 0.988 186 E CA 1.337 57.769 56.400 0.055 0.000 0.804 186 E CB -0.232 29.499 29.700 0.051 0.000 0.745 186 E HN 0.573 nan 8.360 nan 0.000 0.458 187 H N 0.395 119.430 119.070 -0.058 0.000 2.326 187 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 187 H C 1.962 177.215 175.328 -0.125 0.000 1.081 187 H CA 1.749 57.747 56.048 -0.084 0.000 1.334 187 H CB -0.204 29.500 29.762 -0.096 0.000 1.385 187 H HN 0.150 nan 8.280 nan 0.000 0.504 188 L N -0.625 120.446 121.223 -0.253 0.000 2.313 188 L HA 0.160 4.499 4.340 -0.000 0.000 0.214 188 L C 0.858 177.571 176.870 -0.261 0.000 1.119 188 L CA 0.411 54.978 54.840 -0.454 0.000 0.809 188 L CB -0.282 41.481 42.059 -0.494 0.000 0.933 188 L HN 0.621 nan 8.230 nan 0.000 0.449 189 G N -0.330 108.418 108.800 -0.087 0.000 2.617 189 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.686 189 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.686 189 G C -0.175 174.772 174.900 0.079 0.000 1.214 189 G CA -0.182 44.919 45.100 0.001 0.000 0.796 189 G HN 0.109 nan 8.290 nan 0.000 0.654 190 D N -0.162 120.283 120.400 0.076 0.000 2.106 190 D HA -0.132 4.508 4.640 -0.000 0.000 0.191 190 D C 2.528 178.892 176.300 0.107 0.000 0.997 190 D CA 2.775 56.828 54.000 0.088 0.000 0.834 190 D CB 0.027 40.866 40.800 0.065 0.000 0.956 190 D HN 0.993 nan 8.370 nan 0.000 0.448 191 S N -1.202 114.563 115.700 0.109 0.000 2.602 191 S HA 0.148 4.618 4.470 -0.000 0.000 0.246 191 S C 0.055 174.728 174.600 0.122 0.000 1.009 191 S CA -0.836 57.426 58.200 0.103 0.000 1.052 191 S CB -0.619 62.626 63.200 0.076 0.000 0.778 191 S HN 0.192 nan 8.310 nan 0.000 0.455 192 F N 3.207 123.156 119.950 -0.002 0.000 2.411 192 F HA 0.492 5.019 4.527 -0.000 0.000 0.350 192 F C -2.680 173.079 175.800 -0.069 0.000 1.114 192 F CA -2.443 55.536 58.000 -0.036 0.000 1.135 192 F CB 0.827 39.799 39.000 -0.046 0.000 1.120 192 F HN 0.030 nan 8.300 nan 0.000 0.495 193 P HA 0.066 nan 4.420 nan 0.000 0.260 193 P C -0.999 176.063 177.300 -0.396 0.000 1.207 193 P CA 0.244 63.034 63.100 -0.517 0.000 0.780 193 P CB 0.563 31.695 31.700 -0.948 0.000 0.789 197 D N 2.085 122.509 120.400 0.040 0.000 2.481 197 D HA 0.812 5.452 4.640 -0.000 0.000 0.246 197 D C 0.546 176.777 176.300 -0.115 0.000 1.109 197 D CA 0.176 54.196 54.000 0.034 0.000 0.845 197 D CB 2.224 43.078 40.800 0.090 0.000 1.160 197 D HN 1.071 nan 8.370 nan 0.000 0.534 198 A N 3.968 126.643 122.820 -0.241 0.000 2.195 198 A HA 0.137 4.456 4.320 -0.000 0.000 0.210 198 A C 0.954 178.318 177.584 -0.366 0.000 1.165 198 A CA 0.042 51.746 52.037 -0.554 0.000 0.806 198 A CB -0.328 18.044 19.000 -1.046 0.000 0.847 198 A HN 0.733 nan 8.150 nan 0.000 0.482 202 W N 3.368 124.669 121.300 0.003 0.000 2.237 202 W HA 0.382 5.042 4.660 -0.000 0.000 0.335 202 W C 0.877 177.393 176.519 -0.004 0.000 1.230 202 W CA -0.054 57.291 57.345 -0.000 0.000 1.253 202 W CB 0.157 29.616 29.460 -0.002 0.000 1.129 202 W HN 0.176 nan 8.180 nan 0.000 0.590 203 T N -2.012 112.684 114.554 0.237 0.000 2.732 203 T HA 0.211 4.561 4.350 -0.000 0.000 0.287 203 T C 1.077 175.843 174.700 0.110 0.000 0.993 203 T CA -0.678 61.494 62.100 0.121 0.000 0.966 203 T CB 0.583 69.494 68.868 0.072 0.000 1.047 203 T HN 0.143 nan 8.240 nan 0.000 0.527 204 V N 1.142 121.093 119.914 0.061 0.000 2.261 204 V HA -0.139 3.980 4.120 -0.000 0.000 0.246 204 V C 2.550 178.652 176.094 0.013 0.000 1.047 204 V CA 2.109 64.434 62.300 0.042 0.000 1.015 204 V CB -0.841 30.996 31.823 0.022 0.000 0.642 204 V HN 0.845 nan 8.190 nan 0.000 0.446 205 D N 0.633 121.032 120.400 -0.002 0.000 2.144 205 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 205 D C 2.185 178.439 176.300 -0.077 0.000 0.984 205 D CA 1.623 55.604 54.000 -0.032 0.000 0.834 205 D CB -0.582 40.203 40.800 -0.025 0.000 0.955 205 D HN 0.486 nan 8.370 nan 0.000 0.465 206 G N 0.749 109.507 108.800 -0.070 0.000 2.408 206 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 206 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 206 G C 1.720 176.372 174.900 -0.414 0.000 1.150 206 G CA 1.059 46.048 45.100 -0.185 0.000 0.776 206 G HN 0.389 nan 8.290 nan 0.000 0.542 207 A N 0.917 123.621 122.820 -0.193 0.000 1.877 207 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 207 A C 2.384 179.797 177.584 -0.285 0.000 1.186 207 A CA 1.261 53.176 52.037 -0.204 0.000 0.620 207 A CB -0.356 18.743 19.000 0.166 0.000 0.822 207 A HN 0.366 nan 8.150 nan 0.000 0.443 208 I N -0.913 119.563 120.570 -0.156 0.000 2.226 208 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 208 I C 2.706 178.721 176.117 -0.169 0.000 1.100 208 I CA 1.722 62.951 61.300 -0.119 0.000 1.374 208 I CB -0.352 37.610 38.000 -0.063 0.000 1.057 208 I HN 0.400 nan 8.210 nan 0.000 0.413 209 R N 1.465 121.836 120.500 -0.214 0.000 2.073 209 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 209 R C 2.380 178.511 176.300 -0.282 0.000 1.134 209 R CA 1.701 57.675 56.100 -0.209 0.000 0.952 209 R CB -0.271 29.908 30.300 -0.201 0.000 0.850 209 R HN 0.338 nan 8.270 nan 0.000 0.433 210 A N 0.779 123.289 122.820 -0.516 0.000 1.902 210 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 210 A C 2.386 179.757 177.584 -0.355 0.000 1.181 210 A CA 1.604 53.275 52.037 -0.609 0.000 0.623 210 A CB -0.783 17.305 19.000 -1.520 0.000 0.818 210 A HN 0.564 nan 8.150 nan 0.000 0.443 211 A N -0.314 122.307 122.820 -0.331 0.000 1.908 211 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 211 A C 2.267 179.836 177.584 -0.026 0.000 1.181 211 A CA 1.611 53.511 52.037 -0.228 0.000 0.627 211 A CB -0.510 18.400 19.000 -0.150 0.000 0.818 211 A HN 0.524 nan 8.150 nan 0.000 0.445 212 R N -0.832 119.640 120.500 -0.046 0.000 2.081 212 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 212 R C 2.452 178.742 176.300 -0.018 0.000 1.131 212 R CA 1.294 57.385 56.100 -0.015 0.000 0.960 212 R CB -0.419 29.855 30.300 -0.043 0.000 0.856 212 R HN 0.534 nan 8.270 nan 0.000 0.436 213 A N 0.592 123.391 122.820 -0.035 0.000 1.969 213 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 213 A C 1.949 179.581 177.584 0.079 0.000 1.169 213 A CA 0.996 53.036 52.037 0.005 0.000 0.635 213 A CB -0.180 18.819 19.000 -0.002 0.000 0.810 213 A HN 0.201 nan 8.150 nan 0.000 0.445 214 L N -1.041 120.250 121.223 0.114 0.000 2.592 214 L HA 0.122 4.462 4.340 -0.000 0.000 0.227 214 L C 2.668 179.660 176.870 0.203 0.000 1.127 214 L CA 0.393 55.408 54.840 0.292 0.000 0.884 214 L CB -0.233 41.986 42.059 0.267 0.000 1.065 214 L HN 0.377 nan 8.230 nan 0.000 0.457 215 A N 1.327 124.215 122.820 0.114 0.000 1.948 215 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 215 A C -0.085 177.415 177.584 -0.140 0.000 1.177 215 A CA 1.586 53.665 52.037 0.070 0.000 0.636 215 A CB -1.552 17.467 19.000 0.032 0.000 0.815 215 A HN 0.290 nan 8.150 nan 0.000 0.449 216 P HA -0.051 nan 4.420 nan 0.000 0.226 216 P C 0.341 177.343 177.300 -0.497 0.000 1.153 216 P CA 0.652 63.443 63.100 -0.516 0.000 0.777 216 P CB -0.107 31.170 31.700 -0.705 0.000 0.794 217 F N -1.319 118.670 119.950 0.066 0.000 2.732 217 F HA 0.157 4.684 4.527 -0.000 0.000 0.303 217 F C 0.598 176.439 175.800 0.068 0.000 1.110 217 F CA -0.680 57.360 58.000 0.067 0.000 1.355 217 F CB -1.293 37.752 39.000 0.075 0.000 1.081 217 F HN -0.113 nan 8.300 nan 0.000 0.565 218 D N 1.682 122.155 120.400 0.121 0.000 2.740 218 D HA -0.232 4.408 4.640 -0.000 0.000 0.231 218 D C -0.247 176.130 176.300 0.129 0.000 1.194 218 D CA 0.280 54.325 54.000 0.075 0.000 0.673 218 D CB -0.885 39.945 40.800 0.051 0.000 0.995 218 D HN 0.239 nan 8.370 nan 0.000 0.411 219 L N 1.512 122.859 121.223 0.207 0.000 2.456 219 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 219 L C 2.138 179.115 176.870 0.179 0.000 1.189 219 L CA -0.474 54.496 54.840 0.217 0.000 0.846 219 L CB 0.651 42.893 42.059 0.306 0.000 1.111 219 L HN 0.308 nan 8.230 nan 0.000 0.475 220 H N 2.826 121.892 119.070 -0.006 0.000 2.389 220 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 220 H C -0.569 174.882 175.328 0.205 0.000 1.081 220 H CA 1.662 57.703 56.048 -0.012 0.000 1.345 220 H CB 0.474 30.077 29.762 -0.264 0.000 1.393 220 H HN 0.686 nan 8.280 nan 0.000 0.520 221 W N -0.786 120.612 121.300 0.163 0.000 3.319 221 W HA 0.441 5.101 4.660 -0.000 0.000 0.300 221 W C -2.512 174.076 176.519 0.115 0.000 1.244 221 W CA -1.523 55.900 57.345 0.131 0.000 1.193 221 W CB -0.166 29.354 29.460 0.100 0.000 1.359 221 W HN -0.224 nan 8.180 nan 0.000 0.568 222 I N 2.716 123.591 120.570 0.508 0.000 2.378 222 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 222 I C -0.097 176.213 176.117 0.321 0.000 0.992 222 I CA -0.870 60.636 61.300 0.344 0.000 1.154 222 I CB 1.771 39.888 38.000 0.195 0.000 1.315 222 I HN 0.567 nan 8.210 nan 0.000 0.448 223 E N 6.295 126.674 120.200 0.299 0.000 2.175 223 E HA 0.189 4.539 4.350 -0.000 0.000 0.278 223 E C -0.582 176.054 176.600 0.060 0.000 0.969 223 E CA -0.443 56.060 56.400 0.171 0.000 0.796 223 E CB 0.868 30.734 29.700 0.277 0.000 1.104 223 E HN 0.502 nan 8.360 nan 0.000 0.395 224 E N 3.439 123.647 120.200 0.013 0.000 2.202 224 E HA -0.181 4.169 4.350 -0.000 0.000 0.169 224 E C -1.818 174.767 176.600 -0.024 0.000 1.536 224 E CA -0.089 56.298 56.400 -0.023 0.000 0.664 224 E CB -0.254 29.417 29.700 -0.049 0.000 1.064 224 E HN 0.529 nan 8.360 nan 0.000 0.327 225 P HA -0.168 nan 4.420 nan 0.000 0.216 225 P C 0.807 178.182 177.300 0.124 0.000 1.150 225 P CA 1.371 64.570 63.100 0.165 0.000 0.837 225 P CB 0.385 32.254 31.700 0.282 0.000 0.786 226 T N -1.912 112.681 114.554 0.064 0.000 2.618 226 T HA 0.497 4.847 4.350 -0.000 0.000 0.286 226 T C -0.661 174.033 174.700 -0.009 0.000 1.027 226 T CA -1.097 61.030 62.100 0.044 0.000 1.063 226 T CB 0.451 69.362 68.868 0.072 0.000 1.440 226 T HN -0.053 nan 8.240 nan 0.000 0.505 227 I N 1.534 122.096 120.570 -0.013 0.000 2.692 227 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 227 I C -1.475 174.608 176.117 -0.057 0.000 1.159 227 I CA -1.577 59.700 61.300 -0.039 0.000 1.423 227 I CB 0.640 38.621 38.000 -0.032 0.000 1.380 227 I HN 0.439 nan 8.210 nan 0.000 0.580 228 P HA -0.099 nan 4.420 nan 0.000 0.223 228 P C 0.608 177.838 177.300 -0.116 0.000 1.151 228 P CA 1.176 64.202 63.100 -0.124 0.000 0.787 228 P CB 0.087 31.679 31.700 -0.181 0.000 0.788 229 D N -0.042 120.303 120.400 -0.091 0.000 2.218 229 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 229 D C 0.793 177.059 176.300 -0.057 0.000 0.976 229 D CA 1.006 54.962 54.000 -0.073 0.000 0.853 229 D CB -0.696 40.071 40.800 -0.055 0.000 0.939 229 D HN 0.171 nan 8.370 nan 0.000 0.481 230 D N 0.224 120.595 120.400 -0.048 0.000 2.435 230 D HA 0.064 4.703 4.640 -0.000 0.000 0.230 230 D C 0.965 177.242 176.300 -0.039 0.000 1.215 230 D CA -0.029 53.950 54.000 -0.035 0.000 0.947 230 D CB 0.242 41.029 40.800 -0.021 0.000 1.048 230 D HN 0.088 nan 8.370 nan 0.000 0.512 231 L N 2.689 123.887 121.223 -0.043 0.000 2.027 231 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 231 L C 2.361 179.211 176.870 -0.034 0.000 1.074 231 L CA 0.572 55.384 54.840 -0.046 0.000 0.745 231 L CB -0.314 41.716 42.059 -0.048 0.000 0.898 231 L HN 0.293 nan 8.230 nan 0.000 0.433 232 V N 0.274 120.173 119.914 -0.026 0.000 2.295 232 V HA -0.207 3.912 4.120 -0.000 0.000 0.246 232 V C 2.621 178.707 176.094 -0.014 0.000 1.049 232 V CA 2.113 64.401 62.300 -0.019 0.000 1.024 232 V CB -1.282 30.532 31.823 -0.015 0.000 0.648 232 V HN 0.565 nan 8.190 nan 0.000 0.447 233 G N -0.142 108.651 108.800 -0.011 0.000 2.418 233 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 233 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 233 G C 1.458 176.357 174.900 -0.001 0.000 1.158 233 G CA 0.784 45.882 45.100 -0.003 0.000 0.771 233 G HN 0.497 nan 8.290 nan 0.000 0.545 234 N N 1.137 119.832 118.700 -0.008 0.000 2.166 234 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 234 N C 2.566 178.071 175.510 -0.008 0.000 1.019 234 N CA 1.161 54.207 53.050 -0.008 0.000 0.856 234 N CB -0.251 38.220 38.487 -0.027 0.000 0.993 234 N HN 0.305 nan 8.380 nan 0.000 0.426 235 A N 1.421 124.233 122.820 -0.015 0.000 1.933 235 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 235 A C 2.261 179.841 177.584 -0.005 0.000 1.175 235 A CA 1.155 53.184 52.037 -0.014 0.000 0.628 235 A CB -0.452 18.536 19.000 -0.019 0.000 0.814 235 A HN 0.241 nan 8.150 nan 0.000 0.444 236 R N -0.291 120.207 120.500 -0.003 0.000 2.075 236 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 236 R C 1.886 178.190 176.300 0.007 0.000 1.126 236 R CA 1.501 57.601 56.100 0.000 0.000 0.963 236 R CB -0.358 29.941 30.300 -0.001 0.000 0.858 236 R HN 0.545 nan 8.270 nan 0.000 0.435 237 I N 0.244 120.821 120.570 0.013 0.000 2.226 237 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 237 I C 2.238 178.374 176.117 0.031 0.000 1.100 237 I CA 0.972 62.286 61.300 0.024 0.000 1.374 237 I CB -0.192 37.831 38.000 0.039 0.000 1.057 237 I HN 0.042 nan 8.210 nan 0.000 0.413 238 V N 0.944 120.873 119.914 0.025 0.000 2.287 238 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 238 V C 2.581 178.689 176.094 0.025 0.000 1.053 238 V CA 1.933 64.249 62.300 0.027 0.000 1.027 238 V CB -0.712 31.117 31.823 0.010 0.000 0.646 238 V HN 0.378 nan 8.190 nan 0.000 0.447 239 R N -0.397 120.111 120.500 0.013 0.000 2.120 239 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 239 R C 2.010 178.318 176.300 0.013 0.000 1.123 239 R CA 1.495 57.601 56.100 0.009 0.000 0.975 239 R CB -0.138 30.163 30.300 0.002 0.000 0.866 239 R HN 0.625 nan 8.270 nan 0.000 0.446 240 E N -0.480 119.730 120.200 0.017 0.000 2.473 240 E HA -0.007 4.343 4.350 -0.000 0.000 0.204 240 E C 1.623 178.243 176.600 0.034 0.000 0.994 240 E CA 0.431 56.841 56.400 0.016 0.000 0.945 240 E CB 0.604 30.306 29.700 0.004 0.000 0.990 240 E HN 0.247 nan 8.360 nan 0.000 0.493 241 S N -0.112 115.624 115.700 0.060 0.000 2.461 241 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 241 S C 1.837 176.575 174.600 0.230 0.000 1.005 241 S CA 0.580 58.852 58.200 0.120 0.000 0.942 241 S CB -0.095 63.175 63.200 0.116 0.000 0.776 241 S HN 0.301 nan 8.310 nan 0.000 0.514 242 G N 0.750 109.624 108.800 0.124 0.000 2.179 242 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 242 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 242 G C -0.102 174.777 174.900 -0.036 0.000 1.010 242 G CA 0.735 45.860 45.100 0.041 0.000 0.736 242 G HN 0.760 nan 8.290 nan 0.000 0.513 243 H N -1.313 117.777 119.070 0.034 0.000 2.894 243 H HA 0.644 5.200 4.556 -0.000 0.000 0.368 243 H C 0.165 175.531 175.328 0.063 0.000 1.181 243 H CA -0.051 56.032 56.048 0.059 0.000 1.146 243 H CB 1.260 31.080 29.762 0.096 0.000 1.839 243 H HN 0.095 nan 8.280 nan 0.000 0.557 244 T N 2.785 117.468 114.554 0.215 0.000 2.870 244 T HA 0.210 4.559 4.350 -0.000 0.000 0.300 244 T C 0.111 174.912 174.700 0.169 0.000 0.989 244 T CA -0.149 62.041 62.100 0.151 0.000 1.139 244 T CB -0.064 68.910 68.868 0.177 0.000 0.920 244 T HN 0.207 nan 8.240 nan 0.000 0.537 245 I N 3.338 123.948 120.570 0.067 0.000 2.354 245 I HA 0.448 4.618 4.170 -0.000 0.000 0.286 245 I C 0.444 176.510 176.117 -0.084 0.000 1.007 245 I CA -0.980 60.340 61.300 0.034 0.000 1.167 245 I CB 0.515 38.537 38.000 0.035 0.000 1.320 245 I HN 0.626 nan 8.210 nan 0.000 0.458 246 A N 4.807 127.515 122.820 -0.187 0.000 2.306 246 A HA 0.934 5.254 4.320 -0.000 0.000 0.314 246 A C 0.281 177.762 177.584 -0.172 0.000 1.164 246 A CA -0.255 51.572 52.037 -0.351 0.000 0.822 246 A CB 1.254 19.705 19.000 -0.915 0.000 1.130 246 A HN 0.883 nan 8.150 nan 0.000 0.496 247 G N -1.244 107.476 108.800 -0.133 0.000 2.601 247 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 247 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 247 G C 0.096 174.954 174.900 -0.070 0.000 1.456 247 G CA 0.257 45.300 45.100 -0.096 0.000 0.804 247 G HN 2.058 nan 8.290 nan 0.000 0.499 248 G N -0.555 108.170 108.800 -0.124 0.000 2.738 248 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.195 248 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.195 248 G C 0.963 175.857 174.900 -0.010 0.000 1.001 248 G CA 1.119 46.142 45.100 -0.128 0.000 0.759 248 G HN 1.156 nan 8.290 nan 0.000 0.494 249 E N 0.520 120.688 120.200 -0.053 0.000 2.265 249 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 249 E C 1.368 177.891 176.600 -0.129 0.000 0.996 249 E CA 1.058 57.385 56.400 -0.122 0.000 0.832 249 E CB -0.182 29.232 29.700 -0.478 0.000 0.756 249 E HN 0.396 nan 8.360 nan 0.000 0.491 250 N N 0.486 119.059 118.700 -0.213 0.000 2.230 250 N HA 0.166 4.906 4.740 -0.000 0.000 0.202 250 N C -0.286 174.813 175.510 -0.685 0.000 1.119 250 N CA 0.068 52.922 53.050 -0.327 0.000 0.851 250 N CB 0.616 38.962 38.487 -0.235 0.000 0.990 250 N HN 0.197 nan 8.380 nan 0.000 0.497 251 L N 0.457 121.365 121.223 -0.525 0.000 2.312 251 L HA 0.238 4.578 4.340 -0.000 0.000 0.281 251 L C 0.624 177.308 176.870 -0.310 0.000 1.070 251 L CA -0.192 54.316 54.840 -0.553 0.000 0.805 251 L CB 0.908 42.453 42.059 -0.855 0.000 1.174 251 L HN 0.125 nan 8.230 nan 0.000 0.434 252 H N -0.305 118.769 119.070 0.007 0.000 2.893 252 H HA 0.134 4.690 4.556 -0.000 0.000 0.270 252 H C 0.106 175.526 175.328 0.152 0.000 1.095 252 H CA -0.186 55.912 56.048 0.084 0.000 1.186 252 H CB 0.956 30.744 29.762 0.043 0.000 1.562 252 H HN 0.673 nan 8.280 nan 0.000 0.536 253 T N -2.390 112.301 114.554 0.229 0.000 2.896 253 T HA 0.160 4.510 4.350 -0.000 0.000 0.297 253 T C 0.670 175.411 174.700 0.069 0.000 1.108 253 T CA -0.925 61.270 62.100 0.158 0.000 1.004 253 T CB 1.841 70.859 68.868 0.250 0.000 1.159 253 T HN 0.018 nan 8.240 nan 0.000 0.499 254 L N 0.854 121.949 121.223 -0.214 0.000 2.079 254 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 254 L C 1.988 178.779 176.870 -0.133 0.000 1.081 254 L CA 1.800 56.481 54.840 -0.266 0.000 0.752 254 L CB -1.290 40.419 42.059 -0.582 0.000 0.896 254 L HN 0.819 nan 8.230 nan 0.000 0.433 255 Y N -0.427 119.921 120.300 0.080 0.000 2.242 255 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 255 Y C 2.443 178.416 175.900 0.122 0.000 1.137 255 Y CA 1.103 59.276 58.100 0.121 0.000 1.181 255 Y CB -1.067 37.457 38.460 0.106 0.000 0.989 255 Y HN 0.236 nan 8.280 nan 0.000 0.527 256 D N -0.429 120.085 120.400 0.191 0.000 2.104 256 D HA -0.174 4.465 4.640 -0.000 0.000 0.194 256 D C 1.977 178.232 176.300 -0.075 0.000 0.994 256 D CA 1.411 55.417 54.000 0.009 0.000 0.830 256 D CB -0.570 40.161 40.800 -0.114 0.000 0.959 256 D HN 0.245 nan 8.370 nan 0.000 0.452 257 F N -0.206 119.741 119.950 -0.005 0.000 2.186 257 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 257 F C 2.381 178.187 175.800 0.010 0.000 1.090 257 F CA 0.993 58.973 58.000 -0.034 0.000 1.307 257 F CB -0.403 38.549 39.000 -0.081 0.000 1.019 257 F HN 0.098 nan 8.300 nan 0.000 0.489 258 H N 0.342 119.494 119.070 0.135 0.000 2.321 258 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 258 H C 2.075 177.438 175.328 0.059 0.000 1.087 258 H CA 2.121 58.222 56.048 0.087 0.000 1.319 258 H CB -0.425 29.402 29.762 0.108 0.000 1.379 258 H HN -0.012 nan 8.280 nan 0.000 0.501 259 N N 0.397 119.082 118.700 -0.025 0.000 2.069 259 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 259 N C 2.036 177.473 175.510 -0.121 0.000 1.031 259 N CA 1.546 54.533 53.050 -0.105 0.000 0.852 259 N CB -0.847 37.625 38.487 -0.024 0.000 1.018 259 N HN 0.540 nan 8.380 nan 0.000 0.423 260 A N 0.600 123.361 122.820 -0.098 0.000 1.877 260 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 260 A C 2.529 180.068 177.584 -0.074 0.000 1.186 260 A CA 1.477 53.453 52.037 -0.102 0.000 0.620 260 A CB -0.807 18.101 19.000 -0.155 0.000 0.822 260 A HN 0.118 nan 8.150 nan 0.000 0.443 261 V N -0.127 119.757 119.914 -0.050 0.000 2.307 261 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 261 V C 2.638 178.684 176.094 -0.081 0.000 1.045 261 V CA 2.200 64.478 62.300 -0.037 0.000 1.024 261 V CB -0.797 31.030 31.823 0.007 0.000 0.651 261 V HN 0.648 nan 8.190 nan 0.000 0.449 262 R N 0.372 120.774 120.500 -0.163 0.000 2.081 262 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 262 R C 2.090 178.326 176.300 -0.106 0.000 1.131 262 R CA 1.717 57.712 56.100 -0.174 0.000 0.960 262 R CB -0.383 29.720 30.300 -0.328 0.000 0.856 262 R HN 0.490 nan 8.270 nan 0.000 0.436 263 A N -0.267 122.493 122.820 -0.099 0.000 2.206 263 A HA 0.163 4.482 4.320 -0.000 0.000 0.211 263 A C 1.250 178.804 177.584 -0.050 0.000 1.158 263 A CA 0.778 52.775 52.037 -0.066 0.000 0.761 263 A CB -0.273 18.689 19.000 -0.064 0.000 0.801 263 A HN 0.589 nan 8.150 nan 0.000 0.473 264 G N 0.040 108.810 108.800 -0.050 0.000 2.246 264 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.273 264 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.273 264 G C 0.723 175.604 174.900 -0.032 0.000 1.055 264 G CA 0.918 45.997 45.100 -0.035 0.000 0.851 264 G HN 1.363 nan 8.290 nan 0.000 0.500 265 S N -1.619 114.055 115.700 -0.043 0.000 2.593 265 S HA 0.534 5.004 4.470 -0.000 0.000 0.217 265 S C 0.546 175.120 174.600 -0.043 0.000 0.966 265 S CA 0.858 59.033 58.200 -0.043 0.000 0.914 265 S CB -0.018 63.148 63.200 -0.057 0.000 0.776 265 S HN 1.823 nan 8.310 nan 0.000 0.523 266 L N -3.161 118.039 121.223 -0.039 0.000 2.622 266 L HA 0.744 5.084 4.340 -0.000 0.000 0.258 266 L C 0.254 177.107 176.870 -0.029 0.000 0.996 266 L CA -0.218 54.599 54.840 -0.039 0.000 0.858 266 L CB 0.944 42.968 42.059 -0.058 0.000 1.449 266 L HN 0.019 nan 8.230 nan 0.000 0.411 267 T N -1.694 112.841 114.554 -0.032 0.000 2.985 267 T HA 0.488 4.838 4.350 -0.000 0.000 0.254 267 T C 0.031 174.705 174.700 -0.045 0.000 1.021 267 T CA 0.481 62.566 62.100 -0.025 0.000 0.957 267 T CB 0.236 69.099 68.868 -0.008 0.000 1.047 267 T HN 0.571 nan 8.240 nan 0.000 0.511 268 L N 3.294 124.465 121.223 -0.088 0.000 2.518 268 L HA 0.564 4.904 4.340 -0.000 0.000 0.262 268 L C -2.981 173.809 176.870 -0.132 0.000 0.982 268 L CA -2.324 52.433 54.840 -0.138 0.000 0.873 268 L CB 1.940 43.837 42.059 -0.270 0.000 1.198 268 L HN -0.189 nan 8.230 nan 0.000 0.427 269 P HA 0.172 nan 4.420 nan 0.000 0.271 269 P C -0.978 176.314 177.300 -0.012 0.000 1.216 269 P CA 0.073 63.209 63.100 0.060 0.000 0.771 269 P CB 0.776 32.508 31.700 0.054 0.000 0.864 270 E N 4.098 124.365 120.200 0.111 0.000 3.303 270 E HA 0.240 4.590 4.350 -0.000 0.000 0.215 270 E C -2.162 174.556 176.600 0.196 0.000 1.181 270 E CA -1.889 54.564 56.400 0.089 0.000 0.998 270 E CB 1.044 30.790 29.700 0.076 0.000 1.312 270 E HN 0.460 nan 8.360 nan 0.000 0.412 271 P HA 0.050 nan 4.420 nan 0.000 0.274 271 P C -0.526 176.924 177.300 0.250 0.000 1.237 271 P CA -0.179 62.947 63.100 0.044 0.000 0.793 271 P CB 1.199 32.504 31.700 -0.659 0.000 0.977 272 D N 1.547 122.130 120.400 0.306 0.000 2.453 272 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 272 D C 1.116 177.594 176.300 0.296 0.000 1.088 272 D CA -0.716 53.495 54.000 0.352 0.000 0.854 272 D CB 1.599 42.608 40.800 0.347 0.000 1.076 272 D HN -0.040 nan 8.370 nan 0.000 0.533 273 V N 4.035 124.120 119.914 0.285 0.000 2.453 273 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 273 V C 1.923 178.015 176.094 -0.004 0.000 1.068 273 V CA 2.906 65.261 62.300 0.091 0.000 1.070 273 V CB -0.292 31.331 31.823 -0.332 0.000 0.664 273 V HN 0.671 nan 8.190 nan 0.000 0.461 274 S N 0.317 116.024 115.700 0.012 0.000 2.603 274 S HA -0.015 4.455 4.470 -0.000 0.000 0.220 274 S C 1.158 175.719 174.600 -0.065 0.000 0.967 274 S CA 0.786 58.959 58.200 -0.045 0.000 0.920 274 S CB -0.424 62.760 63.200 -0.027 0.000 0.773 274 S HN 0.922 nan 8.310 nan 0.000 0.529 275 N N -0.410 118.298 118.700 0.012 0.000 2.028 275 N HA 0.172 4.912 4.740 -0.000 0.000 0.230 275 N C 0.765 176.347 175.510 0.120 0.000 1.354 275 N CA -0.173 52.871 53.050 -0.011 0.000 0.855 275 N CB -0.628 37.812 38.487 -0.079 0.000 1.111 275 N HN 0.240 nan 8.380 nan 0.000 0.480 276 I N 0.632 121.315 120.570 0.188 0.000 3.291 276 I HA 0.384 4.554 4.170 -0.000 0.000 0.279 276 I C 1.073 177.335 176.117 0.241 0.000 1.294 276 I CA 0.900 62.338 61.300 0.229 0.000 1.428 276 I CB -0.448 37.663 38.000 0.184 0.000 1.070 276 I HN 0.503 nan 8.210 nan 0.000 0.478 277 G N -0.666 108.291 108.800 0.262 0.000 2.155 277 G HA2 0.225 4.185 3.960 -0.000 0.000 0.130 277 G HA3 0.225 4.185 3.960 -0.000 0.000 0.130 277 G C 0.776 175.957 174.900 0.469 0.000 1.027 277 G CA -0.221 45.154 45.100 0.458 0.000 0.705 277 G HN 1.141 nan 8.290 nan 0.000 0.496 278 G N -1.100 107.841 108.800 0.235 0.000 2.660 278 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.215 278 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.215 278 G C 0.422 175.363 174.900 0.068 0.000 1.345 278 G CA 0.370 45.554 45.100 0.140 0.000 0.877 278 G HN 0.861 nan 8.290 nan 0.000 0.549 279 Y N 0.571 120.911 120.300 0.065 0.000 2.293 279 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 279 Y C 3.427 179.163 175.900 -0.273 0.000 1.137 279 Y CA 2.269 60.212 58.100 -0.262 0.000 1.202 279 Y CB -0.828 37.281 38.460 -0.586 0.000 0.990 279 Y HN 0.604 nan 8.280 nan 0.000 0.537 280 T N -0.766 113.893 114.554 0.174 0.000 2.607 280 T HA -0.215 4.134 4.350 -0.000 0.000 0.267 280 T C 1.876 176.467 174.700 -0.183 0.000 1.049 280 T CA 2.370 64.517 62.100 0.078 0.000 1.162 280 T CB -0.631 68.284 68.868 0.077 0.000 0.863 280 T HN 0.363 nan 8.240 nan 0.000 0.424 281 T N 1.199 115.636 114.554 -0.195 0.000 2.942 281 T HA 0.090 4.440 4.350 -0.000 0.000 0.265 281 T C 1.556 176.154 174.700 -0.169 0.000 1.062 281 T CA 0.449 62.389 62.100 -0.266 0.000 1.139 281 T CB -0.442 68.320 68.868 -0.176 0.000 0.883 281 T HN 0.347 nan 8.240 nan 0.000 0.468 282 F N 2.427 122.248 119.950 -0.215 0.000 2.126 282 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 282 F C 2.408 178.042 175.800 -0.276 0.000 1.096 282 F CA 1.293 59.152 58.000 -0.236 0.000 1.255 282 F CB -0.020 38.871 39.000 -0.182 0.000 0.997 282 F HN -0.048 nan 8.300 nan 0.000 0.479 283 R N 0.190 120.677 120.500 -0.022 0.000 2.115 283 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 283 R C 2.075 178.264 176.300 -0.186 0.000 1.111 283 R CA 1.474 57.494 56.100 -0.133 0.000 0.976 283 R CB -0.312 29.817 30.300 -0.284 0.000 0.870 283 R HN 0.301 nan 8.270 nan 0.000 0.445 284 K N 0.288 120.551 120.400 -0.228 0.000 2.057 284 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 284 K C 2.053 178.496 176.600 -0.262 0.000 1.050 284 K CA 1.090 57.235 56.287 -0.238 0.000 0.935 284 K CB -0.055 32.274 32.500 -0.285 0.000 0.715 284 K HN -0.039 nan 8.250 nan 0.000 0.439 285 V N 1.544 121.236 119.914 -0.370 0.000 2.407 285 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 285 V C 2.328 178.186 176.094 -0.392 0.000 1.055 285 V CA 2.020 64.030 62.300 -0.483 0.000 1.049 285 V CB -0.626 30.660 31.823 -0.896 0.000 0.662 285 V HN 0.360 nan 8.190 nan 0.000 0.455 286 A N -0.002 122.602 122.820 -0.360 0.000 1.902 286 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 286 A C 2.431 180.008 177.584 -0.010 0.000 1.181 286 A CA 2.049 53.996 52.037 -0.150 0.000 0.623 286 A CB -0.739 18.207 19.000 -0.090 0.000 0.818 286 A HN 0.572 nan 8.150 nan 0.000 0.443 287 A N -0.754 122.009 122.820 -0.094 0.000 1.933 287 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 287 A C 2.098 179.618 177.584 -0.107 0.000 1.175 287 A CA 1.688 53.664 52.037 -0.101 0.000 0.628 287 A CB -0.556 18.381 19.000 -0.105 0.000 0.814 287 A HN 0.497 nan 8.150 nan 0.000 0.444 288 L N -0.329 120.832 121.223 -0.103 0.000 2.017 288 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 288 L C 2.836 179.671 176.870 -0.058 0.000 1.073 288 L CA 2.087 56.887 54.840 -0.066 0.000 0.745 288 L CB -0.744 41.283 42.059 -0.053 0.000 0.894 288 L HN 0.371 nan 8.230 nan 0.000 0.432 289 A N -1.217 121.570 122.820 -0.055 0.000 1.902 289 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 289 A C 2.317 179.846 177.584 -0.092 0.000 1.181 289 A CA 1.792 53.822 52.037 -0.013 0.000 0.623 289 A CB -0.671 18.370 19.000 0.069 0.000 0.818 289 A HN 0.557 nan 8.150 nan 0.000 0.443 290 E N -0.203 119.828 120.200 -0.283 0.000 2.077 290 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 290 E C 2.111 178.562 176.600 -0.248 0.000 0.989 290 E CA 1.015 57.095 56.400 -0.534 0.000 0.800 290 E CB -0.253 29.035 29.700 -0.687 0.000 0.746 290 E HN 0.541 nan 8.360 nan 0.000 0.452 291 A N 0.949 123.672 122.820 -0.160 0.000 2.019 291 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 291 A C 1.694 179.236 177.584 -0.069 0.000 1.164 291 A CA 1.219 53.198 52.037 -0.097 0.000 0.644 291 A CB -0.278 18.683 19.000 -0.065 0.000 0.805 291 A HN 0.254 nan 8.150 nan 0.000 0.449 292 N N 0.043 118.704 118.700 -0.064 0.000 2.268 292 N HA 0.019 4.758 4.740 -0.000 0.000 0.204 292 N C 0.056 175.542 175.510 -0.041 0.000 1.124 292 N CA 0.247 53.273 53.050 -0.040 0.000 0.838 292 N CB -0.190 38.283 38.487 -0.022 0.000 0.994 292 N HN 0.577 nan 8.380 nan 0.000 0.489 296 L N 0.350 121.499 121.223 -0.123 0.000 2.476 296 L HA 0.737 5.077 4.340 -0.000 0.000 0.269 296 L C -0.453 176.364 176.870 -0.088 0.000 0.965 296 L CA 0.396 55.123 54.840 -0.190 0.000 0.845 296 L CB 1.864 43.663 42.059 -0.434 0.000 1.259 296 L HN 0.654 nan 8.230 nan 0.000 0.403 297 T N 1.993 116.522 114.554 -0.042 0.000 2.819 297 T HA 0.944 5.294 4.350 -0.000 0.000 0.271 297 T C -0.493 174.295 174.700 0.145 0.000 0.986 297 T CA 0.307 62.465 62.100 0.097 0.000 0.989 297 T CB 1.219 70.142 68.868 0.092 0.000 1.396 297 T HN 0.925 nan 8.240 nan 0.000 0.597 298 S N 0.040 115.895 115.700 0.259 0.000 2.625 298 S HA 0.526 4.996 4.470 -0.000 0.000 0.271 298 S C -1.624 173.181 174.600 0.341 0.000 1.161 298 S CA -0.904 57.478 58.200 0.304 0.000 0.820 298 S CB 1.522 64.927 63.200 0.343 0.000 1.137 298 S HN 0.980 nan 8.310 nan 0.000 0.470 299 H N -0.060 119.152 119.070 0.236 0.000 2.771 299 H HA 0.568 5.124 4.556 -0.000 0.000 0.361 299 H C 0.227 175.689 175.328 0.224 0.000 1.108 299 H CA 0.785 56.963 56.048 0.217 0.000 1.201 299 H CB 1.182 31.071 29.762 0.211 0.000 1.681 299 H HN 1.797 nan 8.280 nan 0.000 0.534 300 G N 1.989 110.586 108.800 -0.338 0.000 2.785 300 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.685 300 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.685 300 G C 0.430 175.408 174.900 0.131 0.000 1.480 300 G CA 0.092 45.163 45.100 -0.050 0.000 0.915 300 G HN 1.729 nan 8.290 nan 0.000 0.576 301 V N -2.036 117.980 119.914 0.169 0.000 5.720 301 V HA -0.317 3.803 4.120 -0.000 0.000 0.167 301 V C 1.800 177.944 176.094 0.083 0.000 0.719 301 V CA 2.667 65.060 62.300 0.155 0.000 0.518 301 V CB -2.220 29.714 31.823 0.185 0.000 0.203 301 V HN 2.530 nan 8.190 nan 0.000 0.402 302 H N -0.218 118.857 119.070 0.008 0.000 2.518 302 H HA -0.082 4.474 4.556 -0.000 0.000 0.289 302 H C 1.465 176.795 175.328 0.002 0.000 1.051 302 H CA 1.498 57.543 56.048 -0.005 0.000 1.280 302 H CB -0.176 29.573 29.762 -0.021 0.000 1.380 302 H HN 0.683 nan 8.280 nan 0.000 0.566 303 D N 1.052 121.192 120.400 -0.432 0.000 2.144 303 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 303 D C 2.369 178.641 176.300 -0.047 0.000 0.978 303 D CA 0.907 54.748 54.000 -0.265 0.000 0.833 303 D CB 0.302 40.974 40.800 -0.212 0.000 0.961 303 D HN 0.414 nan 8.370 nan 0.000 0.470 304 L N 0.458 121.657 121.223 -0.040 0.000 2.127 304 L HA -0.048 4.292 4.340 -0.000 0.000 0.203 304 L C 2.538 179.498 176.870 0.150 0.000 1.080 304 L CA 0.797 55.662 54.840 0.043 0.000 0.768 304 L CB -0.479 41.450 42.059 -0.218 0.000 0.924 304 L HN -0.084 nan 8.230 nan 0.000 0.444 305 T N -0.399 114.154 114.554 -0.002 0.000 2.881 305 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 305 T C 1.964 176.670 174.700 0.009 0.000 1.068 305 T CA 1.178 63.243 62.100 -0.057 0.000 1.131 305 T CB -0.232 68.611 68.868 -0.042 0.000 0.871 305 T HN 0.132 nan 8.240 nan 0.000 0.479 306 V N 1.807 121.725 119.914 0.007 0.000 2.370 306 V HA -0.299 3.820 4.120 -0.000 0.000 0.252 306 V C 2.389 178.437 176.094 -0.077 0.000 1.068 306 V CA 1.909 64.167 62.300 -0.071 0.000 1.061 306 V CB -0.543 31.171 31.823 -0.181 0.000 0.656 306 V HN 0.615 nan 8.190 nan 0.000 0.455 307 H N -0.005 119.147 119.070 0.136 0.000 2.353 307 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 307 H C 2.348 177.837 175.328 0.268 0.000 1.090 307 H CA 1.691 57.866 56.048 0.212 0.000 1.327 307 H CB -0.508 29.347 29.762 0.155 0.000 1.383 307 H HN 0.585 nan 8.280 nan 0.000 0.508 308 A N 1.320 124.305 122.820 0.274 0.000 1.858 308 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 308 A C 2.644 180.289 177.584 0.101 0.000 1.190 308 A CA 1.094 53.158 52.037 0.044 0.000 0.617 308 A CB -0.925 17.754 19.000 -0.534 0.000 0.827 308 A HN 0.283 nan 8.150 nan 0.000 0.443 309 L N -0.802 120.468 121.223 0.077 0.000 2.275 309 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 309 L C 2.762 179.698 176.870 0.111 0.000 1.119 309 L CA 0.743 55.639 54.840 0.095 0.000 0.790 309 L CB -0.460 41.648 42.059 0.081 0.000 0.919 309 L HN 0.460 nan 8.230 nan 0.000 0.443 310 A N -0.277 122.624 122.820 0.134 0.000 2.167 310 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 310 A C 2.223 180.030 177.584 0.372 0.000 1.151 310 A CA 1.178 53.308 52.037 0.154 0.000 0.735 310 A CB -0.224 18.758 19.000 -0.031 0.000 0.802 310 A HN 0.461 nan 8.150 nan 0.000 0.467 311 S N -0.828 115.086 115.700 0.358 0.000 2.540 311 S HA 0.357 4.827 4.470 -0.000 0.000 0.218 311 S C 0.285 175.027 174.600 0.238 0.000 0.977 311 S CA 0.240 58.664 58.200 0.373 0.000 0.918 311 S CB -0.679 62.751 63.200 0.384 0.000 0.806 311 S HN 0.869 nan 8.310 nan 0.000 0.496 312 V N -1.701 118.296 119.914 0.138 0.000 2.769 312 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 312 V C -2.224 173.680 176.094 -0.316 0.000 1.061 312 V CA -2.247 60.054 62.300 0.002 0.000 0.931 312 V CB 1.985 33.806 31.823 -0.004 0.000 1.010 312 V HN -0.066 nan 8.190 nan 0.000 0.433 313 P HA -0.042 nan 4.420 nan 0.000 0.227 313 P C 0.667 177.747 177.300 -0.366 0.000 1.161 313 P CA 1.257 63.747 63.100 -1.017 0.000 0.788 313 P CB -0.072 31.281 31.700 -0.579 0.000 0.822 314 H N -0.418 118.477 119.070 -0.292 0.000 2.505 314 H HA 0.282 4.838 4.556 -0.000 0.000 0.289 314 H C 0.307 175.583 175.328 -0.087 0.000 1.052 314 H CA -0.774 55.182 56.048 -0.153 0.000 1.156 314 H CB -0.891 28.802 29.762 -0.115 0.000 1.507 314 H HN 0.015 nan 8.280 nan 0.000 0.548 315 R N 0.207 120.564 120.500 -0.237 0.000 2.694 315 R HA 0.406 4.746 4.340 -0.000 0.000 0.268 315 R C 0.113 176.378 176.300 -0.058 0.000 1.061 315 R CA -0.165 55.842 56.100 -0.156 0.000 1.133 315 R CB 0.088 30.345 30.300 -0.071 0.000 1.020 315 R HN 0.155 nan 8.270 nan 0.000 0.475 316 T N -0.160 114.392 114.554 -0.003 0.000 2.669 316 T HA 0.437 4.787 4.350 -0.000 0.000 0.283 316 T C -0.484 174.280 174.700 0.108 0.000 1.019 316 T CA -0.790 61.314 62.100 0.007 0.000 1.039 316 T CB 0.147 69.096 68.868 0.135 0.000 1.374 316 T HN 0.370 nan 8.240 nan 0.000 0.523 320 A N 4.495 126.928 122.820 -0.646 0.000 2.763 320 A HA 0.327 4.647 4.320 -0.000 0.000 0.325 320 A C -0.747 176.550 177.584 -0.478 0.000 1.209 320 A CA -0.655 50.976 52.037 -0.677 0.000 0.764 320 A CB 0.315 19.029 19.000 -0.476 0.000 1.120 320 A HN 0.621 nan 8.150 nan 0.000 0.463 335 V N 2.508 122.308 119.914 -0.190 0.000 2.408 335 V HA 0.573 4.692 4.120 -0.000 0.000 0.267 335 V C 0.227 176.193 176.094 -0.212 0.000 1.047 335 V CA 0.270 62.394 62.300 -0.294 0.000 0.937 335 V CB 1.006 32.439 31.823 -0.650 0.000 0.999 335 V HN 0.858 nan 8.190 nan 0.000 0.472 336 T N 4.017 118.477 114.554 -0.155 0.000 2.890 336 T HA 0.341 4.690 4.350 -0.000 0.000 0.295 336 T C -0.304 174.348 174.700 -0.081 0.000 0.993 336 T CA -0.420 61.619 62.100 -0.103 0.000 0.979 336 T CB 0.801 69.623 68.868 -0.077 0.000 0.967 336 T HN 0.814 nan 8.240 nan 0.000 0.441 337 D N 2.424 122.789 120.400 -0.059 0.000 2.723 337 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 337 D C 1.275 177.562 176.300 -0.022 0.000 1.138 337 D CA 1.690 55.673 54.000 -0.028 0.000 0.676 337 D CB -1.398 39.389 40.800 -0.023 0.000 1.069 337 D HN 1.255 nan 8.370 nan 0.000 0.430 338 G N -1.992 106.784 108.800 -0.040 0.000 2.179 338 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 338 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 338 G C 0.516 175.409 174.900 -0.013 0.000 0.977 338 G CA 0.608 45.706 45.100 -0.003 0.000 0.641 338 G HN 0.649 nan 8.290 nan 0.000 0.533 339 C N -0.663 118.599 119.300 -0.063 0.000 2.913 339 C HA 0.941 5.401 4.460 -0.000 0.000 0.322 339 C C 0.563 175.493 174.990 -0.101 0.000 1.292 339 C CA -0.275 58.706 59.018 -0.063 0.000 1.649 339 C CB 1.641 29.346 27.740 -0.058 0.000 2.139 339 C HN 1.160 nan 8.230 nan 0.000 0.475 340 V N -0.910 118.951 119.914 -0.087 0.000 3.141 340 V HA 0.913 5.033 4.120 -0.000 0.000 0.312 340 V C -0.559 175.463 176.094 -0.120 0.000 1.157 340 V CA -0.283 61.962 62.300 -0.093 0.000 1.041 340 V CB 1.836 33.628 31.823 -0.051 0.000 1.071 340 V HN 0.803 nan 8.190 nan 0.000 0.441 341 S N 1.228 116.847 115.700 -0.136 0.000 2.561 341 S HA 0.806 5.275 4.470 -0.000 0.000 0.303 341 S C 0.064 174.523 174.600 -0.235 0.000 1.110 341 S CA -0.073 58.007 58.200 -0.199 0.000 1.034 341 S CB 1.398 64.497 63.200 -0.168 0.000 1.010 341 S HN 1.542 nan 8.310 nan 0.000 0.482 342 A N 5.320 127.913 122.820 -0.379 0.000 2.520 342 A HA 0.468 4.787 4.320 -0.000 0.000 0.245 342 A C -2.003 175.440 177.584 -0.235 0.000 1.072 342 A CA -0.821 50.946 52.037 -0.449 0.000 0.761 342 A CB -0.483 18.082 19.000 -0.725 0.000 1.004 342 A HN 0.514 nan 8.150 nan 0.000 0.499 343 P HA 0.171 nan 4.420 nan 0.000 0.274 343 P C -0.654 176.806 177.300 0.267 0.000 1.237 343 P CA -0.217 62.942 63.100 0.100 0.000 0.793 343 P CB 0.801 32.574 31.700 0.123 0.000 0.977 344 D N 0.651 121.186 120.400 0.226 0.000 2.358 344 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 344 D C 0.715 177.106 176.300 0.151 0.000 1.123 344 D CA 0.163 54.323 54.000 0.266 0.000 0.833 344 D CB 0.165 41.094 40.800 0.214 0.000 0.946 344 D HN 0.243 nan 8.370 nan 0.000 0.505 345 R N 1.089 121.673 120.500 0.139 0.000 2.582 345 R HA 0.277 4.617 4.340 -0.000 0.000 0.271 345 R C -2.363 173.954 176.300 0.029 0.000 1.078 345 R CA -1.437 54.709 56.100 0.076 0.000 1.127 345 R CB 0.223 30.572 30.300 0.081 0.000 1.038 345 R HN -0.141 nan 8.270 nan 0.000 0.500 346 P HA -0.011 nan 4.420 nan 0.000 0.266 346 P C 0.148 177.375 177.300 -0.121 0.000 1.195 346 P CA 0.956 64.013 63.100 -0.071 0.000 0.768 346 P CB 0.732 32.398 31.700 -0.057 0.000 0.838 347 G N 2.732 111.412 108.800 -0.201 0.000 2.593 347 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.237 347 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.237 347 G C 0.804 175.477 174.900 -0.377 0.000 1.312 347 G CA 0.274 45.192 45.100 -0.304 0.000 0.896 347 G HN 0.763 nan 8.290 nan 0.000 0.574 348 H N 0.731 119.696 119.070 -0.174 0.000 2.551 348 H HA 0.299 4.855 4.556 -0.000 0.000 0.266 348 H C 2.038 177.472 175.328 0.177 0.000 0.977 348 H CA 0.738 56.681 56.048 -0.175 0.000 1.163 348 H CB -0.107 29.731 29.762 0.126 0.000 1.381 348 H HN 2.331 nan 8.280 nan 0.000 0.581 349 G N 1.163 110.104 108.800 0.234 0.000 2.179 349 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 349 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 349 G C 0.022 175.110 174.900 0.314 0.000 1.010 349 G CA 0.442 45.693 45.100 0.252 0.000 0.736 349 G HN 0.362 nan 8.290 nan 0.000 0.513 350 V N 0.347 120.588 119.914 0.546 0.000 2.394 350 V HA 0.596 4.716 4.120 -0.000 0.000 0.282 350 V C 0.427 176.686 176.094 0.275 0.000 1.031 350 V CA -0.716 61.770 62.300 0.310 0.000 0.881 350 V CB 1.888 33.798 31.823 0.146 0.000 0.982 350 V HN 0.234 nan 8.190 nan 0.000 0.451 351 V N 6.639 126.637 119.914 0.140 0.000 2.409 351 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 351 V C -0.217 175.874 176.094 -0.005 0.000 1.020 351 V CA -0.528 61.835 62.300 0.106 0.000 0.848 351 V CB 1.724 33.598 31.823 0.085 0.000 0.990 351 V HN 0.625 nan 8.190 nan 0.000 0.430 352 L N 3.785 124.960 121.223 -0.080 0.000 2.264 352 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 352 L C 0.340 177.001 176.870 -0.350 0.000 1.044 352 L CA -0.440 54.187 54.840 -0.356 0.000 0.807 352 L CB 1.298 42.913 42.059 -0.741 0.000 1.192 352 L HN 0.593 nan 8.230 nan 0.000 0.425 353 D N 3.234 123.472 120.400 -0.270 0.000 2.441 353 D HA -0.017 4.623 4.640 -0.000 0.000 0.243 353 D C 0.915 177.088 176.300 -0.213 0.000 1.257 353 D CA 0.070 53.983 54.000 -0.145 0.000 1.027 353 D CB 0.354 41.088 40.800 -0.109 0.000 1.084 353 D HN 0.303 nan 8.370 nan 0.000 0.514 354 F N 1.554 121.458 119.950 -0.076 0.000 2.250 354 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 354 F C 2.354 178.120 175.800 -0.057 0.000 1.077 354 F CA 0.942 58.886 58.000 -0.093 0.000 1.348 354 F CB -0.032 38.968 39.000 0.000 0.000 1.040 354 F HN 0.439 nan 8.300 nan 0.000 0.509 355 E N 0.559 120.828 120.200 0.116 0.000 2.072 355 E HA -0.243 4.106 4.350 -0.000 0.000 0.191 355 E C 2.447 179.058 176.600 0.019 0.000 0.985 355 E CA 1.064 57.510 56.400 0.077 0.000 0.801 355 E CB -0.112 29.623 29.700 0.058 0.000 0.750 355 E HN 0.346 nan 8.360 nan 0.000 0.452 356 R N 0.186 120.662 120.500 -0.039 0.000 2.090 356 R HA -0.028 4.311 4.340 -0.000 0.000 0.228 356 R C 2.509 178.742 176.300 -0.111 0.000 1.110 356 R CA 0.826 56.884 56.100 -0.070 0.000 0.973 356 R CB -0.100 30.142 30.300 -0.097 0.000 0.869 356 R HN 0.249 nan 8.270 nan 0.000 0.440 357 L N -0.493 120.601 121.223 -0.216 0.000 2.046 357 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 357 L C 2.497 179.299 176.870 -0.113 0.000 1.077 357 L CA 1.432 56.055 54.840 -0.362 0.000 0.747 357 L CB -0.750 40.773 42.059 -0.893 0.000 0.896 357 L HN 0.448 nan 8.230 nan 0.000 0.432 358 G N -0.207 108.621 108.800 0.048 0.000 2.422 358 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 358 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 358 G C 1.761 176.735 174.900 0.125 0.000 1.146 358 G CA 0.414 45.639 45.100 0.207 0.000 0.769 358 G HN 0.308 nan 8.290 nan 0.000 0.547 359 R N -0.430 120.106 120.500 0.059 0.000 2.073 359 R HA 0.182 4.522 4.340 -0.000 0.000 0.229 359 R C 1.229 177.551 176.300 0.036 0.000 1.120 359 R CA -0.074 56.051 56.100 0.040 0.000 0.967 359 R CB -0.447 29.863 30.300 0.017 0.000 0.862 359 R HN 0.281 nan 8.270 nan 0.000 0.436 360 L N 0.000 121.233 121.223 0.017 0.000 2.949 360 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 360 L CA 0.000 54.849 54.840 0.015 0.000 0.813 360 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 360 L HN 0.000 nan 8.230 nan 0.000 0.502