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 3gts_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QXXXXXXXXX XXXXXLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLRGAN TPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR L 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.282 177.584 -0.503 0.000 1.274 2 A CA 0.000 51.821 52.037 -0.360 0.000 0.836 2 A CB 0.000 18.893 19.000 -0.177 0.000 0.831 3 T N 1.607 115.756 114.554 -0.675 0.000 2.910 3 T HA 0.666 5.016 4.350 -0.000 0.000 0.323 3 T C -0.879 173.521 174.700 -0.499 0.000 1.091 3 T CA 0.253 62.099 62.100 -0.422 0.000 0.960 3 T CB -0.559 68.183 68.868 -0.212 0.000 1.024 3 T HN 0.235 nan 8.240 nan 0.000 0.509 4 F N 0.526 120.511 119.950 0.058 0.000 2.603 4 F HA 0.572 5.099 4.527 -0.000 0.000 0.317 4 F C -0.088 175.748 175.800 0.061 0.000 1.066 4 F CA -1.535 56.497 58.000 0.053 0.000 0.941 4 F CB 1.717 40.687 39.000 -0.049 0.000 1.291 4 F HN 0.020 nan 8.300 nan 0.000 0.472 5 V N 3.063 123.169 119.914 0.320 0.000 2.288 5 V HA 0.263 4.383 4.120 -0.000 0.000 0.266 5 V C 0.766 176.952 176.094 0.154 0.000 1.048 5 V CA -0.333 62.093 62.300 0.211 0.000 0.842 5 V CB 0.700 32.662 31.823 0.231 0.000 1.064 5 V HN 0.738 nan 8.190 nan 0.000 0.472 6 R N 2.112 122.642 120.500 0.050 0.000 2.115 6 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 6 R C 0.353 176.446 176.300 -0.345 0.000 1.100 6 R CA 0.558 56.606 56.100 -0.088 0.000 0.980 6 R CB 0.080 30.352 30.300 -0.045 0.000 0.875 6 R HN 0.552 nan 8.270 nan 0.000 0.445 7 N N 1.361 119.877 118.700 -0.307 0.000 2.895 7 N HA 0.236 4.975 4.740 -0.000 0.000 0.277 7 N C -0.911 174.058 175.510 -0.900 0.000 1.185 7 N CA 0.253 52.955 53.050 -0.580 0.000 1.106 7 N CB 1.149 39.647 38.487 0.018 0.000 1.422 7 N HN 0.209 nan 8.380 nan 0.000 0.521 8 A N 0.551 122.421 122.820 -1.583 0.000 2.583 8 A HA 0.423 4.743 4.320 -0.000 0.000 0.292 8 A C -1.797 175.329 177.584 -0.764 0.000 1.045 8 A CA -0.922 50.557 52.037 -0.930 0.000 0.672 8 A CB 0.538 19.266 19.000 -0.454 0.000 1.283 8 A HN 0.337 nan 8.150 nan 0.000 0.419 9 W N 0.471 121.694 121.300 -0.129 0.000 2.287 9 W HA 0.611 5.271 4.660 -0.001 0.000 0.313 9 W C -0.604 175.981 176.519 0.110 0.000 1.267 9 W CA 0.791 58.233 57.345 0.161 0.000 1.201 9 W CB 0.671 30.209 29.460 0.130 0.000 1.196 9 W HN 0.574 nan 8.180 nan 0.000 0.536 10 Y N 1.225 121.824 120.300 0.499 0.000 2.499 10 Y HA 0.462 5.012 4.550 -0.000 0.000 0.347 10 Y C -0.019 175.920 175.900 0.064 0.000 0.987 10 Y CA -1.407 56.853 58.100 0.266 0.000 1.044 10 Y CB 1.279 39.756 38.460 0.028 0.000 1.245 10 Y HN -0.072 nan 8.280 nan 0.000 0.461 11 V N 2.955 122.739 119.914 -0.216 0.000 2.508 11 V HA 0.241 4.361 4.120 -0.000 0.000 0.281 11 V C 0.587 176.363 176.094 -0.530 0.000 1.041 11 V CA 0.523 62.359 62.300 -0.774 0.000 1.016 11 V CB 0.823 31.889 31.823 -1.262 0.000 0.984 11 V HN 1.049 nan 8.190 nan 0.000 0.478 12 A N 4.036 126.571 122.820 -0.474 0.000 2.140 12 A HA 0.806 5.126 4.320 -0.000 0.000 0.209 12 A C 0.827 178.226 177.584 -0.309 0.000 1.181 12 A CA 0.759 52.628 52.037 -0.280 0.000 0.824 12 A CB 0.251 19.138 19.000 -0.189 0.000 0.879 12 A HN 1.318 nan 8.150 nan 0.000 0.480 13 A N -1.386 121.098 122.820 -0.560 0.000 2.567 13 A HA 0.575 4.895 4.320 -0.000 0.000 0.291 13 A C -1.445 175.886 177.584 -0.421 0.000 1.048 13 A CA -0.598 51.234 52.037 -0.342 0.000 0.661 13 A CB 0.016 18.894 19.000 -0.202 0.000 1.288 13 A HN 0.235 nan 8.150 nan 0.000 0.424 14 L N 0.893 121.998 121.223 -0.195 0.000 2.357 14 L HA 0.369 4.708 4.340 -0.000 0.000 0.273 14 L C -1.573 175.210 176.870 -0.145 0.000 1.080 14 L CA -2.021 52.713 54.840 -0.178 0.000 0.803 14 L CB 1.593 43.612 42.059 -0.066 0.000 1.174 14 L HN 0.518 nan 8.230 nan 0.000 0.443 15 P HA -0.244 nan 4.420 nan 0.000 0.216 15 P C 1.139 178.396 177.300 -0.072 0.000 1.157 15 P CA 1.247 64.289 63.100 -0.097 0.000 0.880 15 P CB 0.051 31.702 31.700 -0.081 0.000 0.791 16 E N 0.380 120.541 120.200 -0.064 0.000 2.401 16 E HA -0.215 4.134 4.350 -0.000 0.000 0.199 16 E C 1.330 177.899 176.600 -0.051 0.000 1.023 16 E CA 1.221 57.592 56.400 -0.049 0.000 0.859 16 E CB -0.894 28.781 29.700 -0.042 0.000 0.780 16 E HN 0.430 nan 8.360 nan 0.000 0.523 17 E N 0.536 120.696 120.200 -0.067 0.000 2.371 17 E HA 0.123 4.472 4.350 -0.000 0.000 0.194 17 E C 0.591 177.153 176.600 -0.064 0.000 1.012 17 E CA 0.103 56.457 56.400 -0.076 0.000 0.860 17 E CB 0.214 29.848 29.700 -0.110 0.000 0.811 17 E HN 0.265 nan 8.360 nan 0.000 0.502 18 L N 0.553 121.743 121.223 -0.054 0.000 2.360 18 L HA 0.370 4.710 4.340 -0.000 0.000 0.271 18 L C 0.409 177.275 176.870 -0.007 0.000 1.057 18 L CA -0.551 54.272 54.840 -0.029 0.000 0.803 18 L CB 1.476 43.513 42.059 -0.037 0.000 1.207 18 L HN 0.019 nan 8.230 nan 0.000 0.445 19 S N -0.664 115.051 115.700 0.025 0.000 2.761 19 S HA 0.192 4.661 4.470 -0.000 0.000 0.290 19 S C 0.136 174.783 174.600 0.077 0.000 1.222 19 S CA -0.871 57.349 58.200 0.033 0.000 0.954 19 S CB 1.133 64.340 63.200 0.013 0.000 1.281 19 S HN 0.604 nan 8.310 nan 0.000 0.527 20 E N 0.517 120.751 120.200 0.057 0.000 2.418 20 E HA 0.024 4.374 4.350 -0.000 0.000 0.197 20 E C 0.283 176.898 176.600 0.024 0.000 1.026 20 E CA 0.408 56.846 56.400 0.063 0.000 0.862 20 E CB 0.007 29.725 29.700 0.029 0.000 0.799 20 E HN 0.366 nan 8.360 nan 0.000 0.518 21 K N 2.463 122.875 120.400 0.019 0.000 2.267 21 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 21 K C -2.648 173.961 176.600 0.016 0.000 1.078 21 K CA -2.249 54.035 56.287 -0.004 0.000 0.903 21 K CB 0.828 33.322 32.500 -0.009 0.000 1.111 21 K HN -0.266 nan 8.250 nan 0.000 0.475 22 P HA -0.073 nan 4.420 nan 0.000 0.267 22 P C -1.092 176.220 177.300 0.019 0.000 1.200 22 P CA -0.342 62.784 63.100 0.043 0.000 0.772 22 P CB 0.459 32.149 31.700 -0.017 0.000 0.855 23 L N 2.832 124.070 121.223 0.025 0.000 2.313 23 L HA 0.691 5.031 4.340 -0.000 0.000 0.283 23 L C 0.081 176.933 176.870 -0.030 0.000 1.013 23 L CA -0.175 54.650 54.840 -0.026 0.000 0.816 23 L CB 1.083 43.108 42.059 -0.058 0.000 1.236 23 L HN 0.430 nan 8.230 nan 0.000 0.419 24 G N 4.196 112.971 108.800 -0.043 0.000 2.319 24 G HA2 0.613 4.572 3.960 -0.000 0.000 0.308 24 G HA3 0.613 4.572 3.960 -0.000 0.000 0.308 24 G C -0.942 173.920 174.900 -0.064 0.000 1.117 24 G CA -0.506 44.569 45.100 -0.041 0.000 0.903 24 G HN 0.761 nan 8.290 nan 0.000 0.436 25 R N 1.022 121.477 120.500 -0.075 0.000 2.626 25 R HA 0.521 4.861 4.340 -0.000 0.000 0.274 25 R C -0.875 175.387 176.300 -0.064 0.000 1.031 25 R CA -0.478 55.571 56.100 -0.085 0.000 0.898 25 R CB 1.652 31.842 30.300 -0.184 0.000 1.222 25 R HN 0.451 nan 8.270 nan 0.000 0.455 26 T N 5.025 119.596 114.554 0.029 0.000 2.767 26 T HA 0.499 4.848 4.350 -0.000 0.000 0.284 26 T C -0.492 174.245 174.700 0.061 0.000 0.973 26 T CA -0.357 61.754 62.100 0.018 0.000 0.996 26 T CB 0.512 69.400 68.868 0.033 0.000 0.927 26 T HN 0.233 nan 8.240 nan 0.000 0.456 27 I N 4.626 125.122 120.570 -0.122 0.000 2.418 27 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 27 I C 0.560 176.424 176.117 -0.421 0.000 1.008 27 I CA -0.979 60.183 61.300 -0.230 0.000 1.104 27 I CB 1.425 39.252 38.000 -0.287 0.000 1.264 27 I HN 0.713 nan 8.210 nan 0.000 0.438 28 L N 6.556 127.372 121.223 -0.679 0.000 3.739 28 L HA -0.256 4.084 4.340 -0.000 0.000 0.442 28 L C -0.005 176.525 176.870 -0.567 0.000 1.241 28 L CA 0.388 54.525 54.840 -1.171 0.000 0.819 28 L CB -1.650 39.808 42.059 -1.002 0.000 1.679 28 L HN 0.766 nan 8.230 nan 0.000 0.889 29 D N -1.206 119.027 120.400 -0.278 0.000 3.012 29 D HA -0.141 4.499 4.640 -0.000 0.000 0.222 29 D C 0.470 176.742 176.300 -0.047 0.000 1.167 29 D CA 1.769 55.751 54.000 -0.030 0.000 0.854 29 D CB -0.642 40.257 40.800 0.166 0.000 1.107 29 D HN 0.605 nan 8.370 nan 0.000 0.421 30 T N 1.410 115.893 114.554 -0.119 0.000 2.815 30 T HA 0.409 4.759 4.350 -0.000 0.000 0.289 30 T C -2.456 172.169 174.700 -0.126 0.000 1.000 30 T CA -1.169 60.871 62.100 -0.100 0.000 0.958 30 T CB 2.885 71.669 68.868 -0.141 0.000 0.944 30 T HN -0.109 nan 8.240 nan 0.000 0.442 31 P HA 0.368 nan 4.420 nan 0.000 0.282 31 P C -0.954 176.295 177.300 -0.084 0.000 1.262 31 P CA -0.390 62.672 63.100 -0.063 0.000 0.773 31 P CB 0.807 32.492 31.700 -0.026 0.000 0.879 32 L N 2.610 123.763 121.223 -0.116 0.000 2.333 32 L HA 0.763 5.103 4.340 -0.000 0.000 0.269 32 L C 0.311 177.155 176.870 -0.044 0.000 1.010 32 L CA -1.182 53.585 54.840 -0.121 0.000 0.818 32 L CB 2.157 44.070 42.059 -0.244 0.000 1.306 32 L HN 0.292 nan 8.230 nan 0.000 0.430 33 A N 3.627 126.459 122.820 0.020 0.000 2.267 33 A HA 0.752 5.072 4.320 -0.000 0.000 0.315 33 A C -0.813 176.856 177.584 0.141 0.000 1.297 33 A CA -0.374 51.712 52.037 0.083 0.000 0.865 33 A CB 0.368 19.437 19.000 0.115 0.000 1.165 33 A HN 0.617 nan 8.150 nan 0.000 0.513 34 L N 3.823 125.106 121.223 0.101 0.000 2.313 34 L HA 0.723 5.063 4.340 -0.000 0.000 0.283 34 L C -0.579 176.388 176.870 0.162 0.000 1.013 34 L CA -0.756 54.119 54.840 0.058 0.000 0.816 34 L CB 1.015 43.051 42.059 -0.039 0.000 1.236 34 L HN 0.854 nan 8.230 nan 0.000 0.419 35 Y N 0.975 121.271 120.300 -0.008 0.000 2.656 35 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 35 Y C -1.130 174.773 175.900 0.004 0.000 1.179 35 Y CA -1.450 56.647 58.100 -0.004 0.000 1.050 35 Y CB 1.469 39.935 38.460 0.010 0.000 1.308 35 Y HN 0.441 nan 8.280 nan 0.000 0.456 36 R N 2.400 122.976 120.500 0.127 0.000 2.295 36 R HA 0.391 4.731 4.340 -0.000 0.000 0.324 36 R C -0.907 175.482 176.300 0.149 0.000 0.968 36 R CA -0.427 55.698 56.100 0.041 0.000 0.837 36 R CB 1.151 31.468 30.300 0.027 0.000 1.133 36 R HN 0.923 nan 8.270 nan 0.000 0.450 37 Q N 4.700 124.557 119.800 0.094 0.000 2.471 37 Q HA 0.121 4.461 4.340 -0.000 0.000 0.223 37 Q C -1.465 174.575 176.000 0.068 0.000 1.045 37 Q CA -1.636 54.253 55.803 0.142 0.000 0.956 37 Q CB 0.565 29.366 28.738 0.105 0.000 1.249 37 Q HN 0.479 nan 8.270 nan 0.000 0.549 38 P HA -0.223 nan 4.420 nan 0.000 0.217 38 P C 0.338 177.642 177.300 0.007 0.000 1.148 38 P CA 1.622 64.728 63.100 0.011 0.000 0.828 38 P CB 0.047 31.738 31.700 -0.016 0.000 0.783 39 D N -1.282 119.123 120.400 0.008 0.000 2.363 39 D HA 0.050 4.690 4.640 -0.000 0.000 0.226 39 D C 1.496 177.798 176.300 0.004 0.000 1.020 39 D CA 0.693 54.696 54.000 0.005 0.000 0.892 39 D CB -0.955 39.849 40.800 0.007 0.000 0.900 39 D HN 0.301 nan 8.370 nan 0.000 0.531 40 G N -0.690 108.114 108.800 0.006 0.000 2.199 40 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.254 40 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.254 40 G C 0.206 175.100 174.900 -0.009 0.000 0.982 40 G CA 0.202 45.303 45.100 0.000 0.000 0.632 40 G HN 0.402 nan 8.290 nan 0.000 0.529 41 V N 1.724 121.631 119.914 -0.010 0.000 2.530 41 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 41 V C 1.233 177.289 176.094 -0.063 0.000 1.048 41 V CA -0.505 61.780 62.300 -0.025 0.000 0.997 41 V CB 1.636 33.451 31.823 -0.013 0.000 0.987 41 V HN 0.257 nan 8.190 nan 0.000 0.477 42 V N 4.802 124.671 119.914 -0.076 0.000 2.614 42 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 42 V C 0.623 176.601 176.094 -0.193 0.000 1.049 42 V CA 0.160 62.379 62.300 -0.136 0.000 1.038 42 V CB 1.160 32.929 31.823 -0.090 0.000 0.980 42 V HN 1.053 nan 8.190 nan 0.000 0.481 43 A N 4.193 126.768 122.820 -0.409 0.000 2.380 43 A HA 0.945 5.265 4.320 -0.000 0.000 0.315 43 A C -0.292 177.104 177.584 -0.313 0.000 1.101 43 A CA -0.358 51.433 52.037 -0.409 0.000 0.771 43 A CB 1.803 20.398 19.000 -0.675 0.000 1.287 43 A HN 1.370 nan 8.150 nan 0.000 0.436 44 A N 2.061 124.839 122.820 -0.069 0.000 2.410 44 A HA 0.653 4.973 4.320 -0.000 0.000 0.289 44 A C -0.885 176.825 177.584 0.210 0.000 1.200 44 A CA -0.253 51.813 52.037 0.049 0.000 0.751 44 A CB 0.258 19.300 19.000 0.070 0.000 1.161 44 A HN 0.754 nan 8.150 nan 0.000 0.459 45 L N 1.819 123.166 121.223 0.206 0.000 2.322 45 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 45 L C -0.221 176.801 176.870 0.253 0.000 1.012 45 L CA -1.271 53.715 54.840 0.243 0.000 0.815 45 L CB 1.678 43.828 42.059 0.152 0.000 1.295 45 L HN 0.668 nan 8.230 nan 0.000 0.438 46 L N 1.388 122.801 121.223 0.316 0.000 2.462 46 L HA 0.038 4.377 4.340 -0.000 0.000 0.272 46 L C 0.515 177.443 176.870 0.096 0.000 1.166 46 L CA 0.394 55.403 54.840 0.282 0.000 0.880 46 L CB 0.080 42.280 42.059 0.236 0.000 1.142 46 L HN 0.481 nan 8.230 nan 0.000 0.473 47 D N 5.866 126.300 120.400 0.057 0.000 2.977 47 D HA 0.148 4.788 4.640 -0.000 0.000 0.241 47 D C -0.603 175.719 176.300 0.037 0.000 1.206 47 D CA 0.457 54.474 54.000 0.029 0.000 0.902 47 D CB -0.679 40.127 40.800 0.010 0.000 1.131 47 D HN 0.460 nan 8.370 nan 0.000 0.447 48 I N 0.800 121.397 120.570 0.045 0.000 2.560 48 I HA 0.081 4.251 4.170 -0.000 0.000 0.283 48 I C -0.179 176.016 176.117 0.129 0.000 1.115 48 I CA -0.941 60.419 61.300 0.099 0.000 1.066 48 I CB 1.559 39.598 38.000 0.065 0.000 1.221 48 I HN -0.035 nan 8.210 nan 0.000 0.450 49 C N 7.903 127.306 119.300 0.172 0.000 2.611 49 C HA 0.110 4.570 4.460 -0.000 0.000 0.416 49 C C -0.772 174.395 174.990 0.295 0.000 1.366 49 C CA -0.621 58.509 59.018 0.187 0.000 1.761 49 C CB 0.474 28.380 27.740 0.277 0.000 2.619 49 C HN 0.605 nan 8.230 nan 0.000 0.606 50 P HA -0.105 nan 4.420 nan 0.000 0.222 50 P C 1.294 178.731 177.300 0.228 0.000 1.147 50 P CA 1.322 64.594 63.100 0.287 0.000 0.790 50 P CB -0.211 31.648 31.700 0.265 0.000 0.780 51 H N 0.150 119.280 119.070 0.100 0.000 2.267 51 H HA 0.116 4.672 4.556 -0.000 0.000 0.302 51 H C 0.831 176.004 175.328 -0.258 0.000 1.056 51 H CA 1.131 57.154 56.048 -0.042 0.000 1.269 51 H CB 0.308 30.072 29.762 0.003 0.000 1.385 51 H HN -0.113 nan 8.280 nan 0.000 0.501 52 R N -0.859 119.372 120.500 -0.448 0.000 2.642 52 R HA 0.112 4.452 4.340 -0.000 0.000 0.435 52 R C -0.621 175.449 176.300 -0.383 0.000 1.046 52 R CA 0.011 55.685 56.100 -0.710 0.000 1.103 52 R CB 0.489 30.433 30.300 -0.593 0.000 1.425 52 R HN 0.427 nan 8.270 nan 0.000 0.586 53 F N -1.199 118.810 119.950 0.098 0.000 2.953 53 F HA -0.320 4.207 4.527 -0.000 0.000 0.292 53 F C 0.827 176.683 175.800 0.094 0.000 0.747 53 F CA 0.078 58.130 58.000 0.086 0.000 1.222 53 F CB -1.772 37.261 39.000 0.055 0.000 1.457 53 F HN 0.194 nan 8.300 nan 0.000 0.383 54 A N 1.258 124.246 122.820 0.280 0.000 2.448 54 A HA 0.399 4.719 4.320 -0.000 0.000 0.239 54 A C -1.757 175.904 177.584 0.129 0.000 1.080 54 A CA -0.696 51.447 52.037 0.176 0.000 0.779 54 A CB -0.123 19.008 19.000 0.217 0.000 1.026 54 A HN 0.063 nan 8.150 nan 0.000 0.499 55 P HA 0.195 nan 4.420 nan 0.000 0.286 55 P C 0.437 177.760 177.300 0.038 0.000 1.321 55 P CA -0.087 63.037 63.100 0.039 0.000 0.790 55 P CB 0.633 32.338 31.700 0.008 0.000 0.897 56 L N 2.717 123.963 121.223 0.037 0.000 2.191 56 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 56 L C 2.441 179.313 176.870 0.004 0.000 1.103 56 L CA 1.724 56.581 54.840 0.028 0.000 0.769 56 L CB -0.891 41.158 42.059 -0.017 0.000 0.908 56 L HN 0.370 nan 8.230 nan 0.000 0.438 57 S N -1.563 114.140 115.700 0.005 0.000 2.469 57 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 57 S C 1.230 175.820 174.600 -0.016 0.000 0.998 57 S CA 0.993 59.191 58.200 -0.004 0.000 0.957 57 S CB -0.265 62.935 63.200 -0.001 0.000 0.764 57 S HN 0.375 nan 8.310 nan 0.000 0.514 58 D N 1.631 122.024 120.400 -0.012 0.000 2.339 58 D HA 0.288 4.927 4.640 -0.000 0.000 0.217 58 D C 1.053 177.344 176.300 -0.014 0.000 1.050 58 D CA 0.324 54.314 54.000 -0.018 0.000 0.856 58 D CB 0.037 40.823 40.800 -0.023 0.000 0.922 58 D HN 0.523 nan 8.370 nan 0.000 0.518 59 G N 0.483 109.277 108.800 -0.010 0.000 2.537 59 G HA2 0.607 4.567 3.960 -0.000 0.000 0.297 59 G HA3 0.607 4.567 3.960 -0.000 0.000 0.297 59 G C 0.116 174.994 174.900 -0.036 0.000 1.310 59 G CA -0.543 44.555 45.100 -0.004 0.000 1.027 59 G HN 0.180 nan 8.290 nan 0.000 0.505 60 I N -3.106 117.445 120.570 -0.031 0.000 3.108 60 I HA 0.656 4.826 4.170 -0.000 0.000 0.312 60 I C -1.199 174.881 176.117 -0.061 0.000 1.095 60 I CA -1.301 59.969 61.300 -0.051 0.000 1.000 60 I CB 1.983 39.966 38.000 -0.027 0.000 1.229 60 I HN 0.171 nan 8.210 nan 0.000 0.454 61 L N 3.194 124.372 121.223 -0.075 0.000 2.349 61 L HA 0.483 4.822 4.340 -0.000 0.000 0.275 61 L C -0.241 176.610 176.870 -0.031 0.000 1.115 61 L CA -0.098 54.703 54.840 -0.065 0.000 0.820 61 L CB 1.385 43.403 42.059 -0.068 0.000 1.135 61 L HN 0.385 nan 8.230 nan 0.000 0.445 62 V N 4.183 124.092 119.914 -0.009 0.000 2.443 62 V HA 0.366 4.486 4.120 -0.000 0.000 0.293 62 V C -0.240 175.836 176.094 -0.031 0.000 1.021 62 V CA -0.866 61.427 62.300 -0.011 0.000 0.848 62 V CB 1.457 33.285 31.823 0.009 0.000 0.998 62 V HN 0.872 nan 8.190 nan 0.000 0.424 63 N N 3.983 122.639 118.700 -0.074 0.000 2.725 63 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 63 N C 1.139 176.447 175.510 -0.335 0.000 1.103 63 N CA 1.387 54.358 53.050 -0.132 0.000 0.707 63 N CB -1.165 37.287 38.487 -0.057 0.000 1.043 63 N HN 1.581 nan 8.380 nan 0.000 0.553 64 G N -1.395 107.262 108.800 -0.238 0.000 2.179 64 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 64 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 64 G C -0.198 174.550 174.900 -0.253 0.000 0.977 64 G CA 0.820 45.769 45.100 -0.252 0.000 0.641 64 G HN 0.794 nan 8.290 nan 0.000 0.533 65 H N -1.114 117.984 119.070 0.047 0.000 2.469 65 H HA 0.588 5.143 4.556 -0.000 0.000 0.342 65 H C 0.043 175.379 175.328 0.015 0.000 1.115 65 H CA -1.145 54.945 56.048 0.071 0.000 1.204 65 H CB 1.936 31.736 29.762 0.063 0.000 1.492 65 H HN 0.186 nan 8.280 nan 0.000 0.499 66 L N 2.744 124.040 121.223 0.121 0.000 2.462 66 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 66 L C -0.031 176.934 176.870 0.158 0.000 1.166 66 L CA 0.315 55.133 54.840 -0.036 0.000 0.880 66 L CB 0.486 42.413 42.059 -0.219 0.000 1.142 66 L HN 0.670 nan 8.230 nan 0.000 0.473 67 Q N 5.332 125.191 119.800 0.098 0.000 2.307 67 Q HA 0.245 4.585 4.340 -0.000 0.000 0.262 67 Q C -0.794 175.306 176.000 0.166 0.000 0.961 67 Q CA -0.744 55.146 55.803 0.145 0.000 0.882 67 Q CB 1.319 30.110 28.738 0.088 0.000 1.264 67 Q HN 0.887 nan 8.270 nan 0.000 0.446 68 C N 6.813 126.272 119.300 0.264 0.000 2.634 68 C HA 0.180 4.640 4.460 -0.000 0.000 0.418 68 C C -0.929 174.169 174.990 0.179 0.000 1.373 68 C CA -1.199 57.972 59.018 0.255 0.000 1.756 68 C CB 0.209 28.171 27.740 0.370 0.000 2.589 68 C HN 0.769 nan 8.230 nan 0.000 0.602 69 P HA -0.075 nan 4.420 nan 0.000 0.237 69 P C 0.989 178.355 177.300 0.110 0.000 1.178 69 P CA 1.354 64.505 63.100 0.085 0.000 0.766 69 P CB -0.073 31.646 31.700 0.031 0.000 0.876 70 Y N 0.570 120.845 120.300 -0.042 0.000 2.190 70 Y HA -0.053 4.497 4.550 -0.001 0.000 0.290 70 Y C 1.284 176.916 175.900 -0.448 0.000 1.115 70 Y CA 0.880 58.828 58.100 -0.254 0.000 1.107 70 Y CB 0.234 38.569 38.460 -0.208 0.000 1.033 70 Y HN 0.039 nan 8.280 nan 0.000 0.502 71 H N -1.432 117.786 119.070 0.247 0.000 2.767 71 H HA 0.288 4.844 4.556 -0.000 0.000 0.260 71 H C 0.898 176.379 175.328 0.254 0.000 1.172 71 H CA 0.398 56.556 56.048 0.182 0.000 1.048 71 H CB 0.991 30.767 29.762 0.024 0.000 1.697 71 H HN 0.498 nan 8.280 nan 0.000 0.606 72 G N 0.969 109.916 108.800 0.245 0.000 2.162 72 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 72 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 72 G C 0.179 175.138 174.900 0.098 0.000 0.976 72 G CA -0.019 45.173 45.100 0.155 0.000 0.655 72 G HN 0.319 nan 8.290 nan 0.000 0.533 73 L N 0.582 121.867 121.223 0.103 0.000 2.490 73 L HA 0.341 4.681 4.340 -0.000 0.000 0.274 73 L C 0.718 177.475 176.870 -0.187 0.000 1.201 73 L CA 0.396 55.172 54.840 -0.107 0.000 0.869 73 L CB 0.438 42.426 42.059 -0.118 0.000 1.123 73 L HN 0.295 nan 8.230 nan 0.000 0.484 74 E N 2.818 122.809 120.200 -0.350 0.000 2.195 74 E HA 0.578 4.928 4.350 -0.000 0.000 0.271 74 E C -1.414 174.872 176.600 -0.522 0.000 0.923 74 E CA -0.558 55.715 56.400 -0.213 0.000 0.790 74 E CB 1.902 31.593 29.700 -0.015 0.000 1.155 74 E HN 0.206 nan 8.360 nan 0.000 0.402 75 F N 0.904 120.893 119.950 0.065 0.000 2.577 75 F HA 0.271 4.797 4.527 -0.000 0.000 0.318 75 F C 0.191 176.056 175.800 0.108 0.000 1.065 75 F CA -1.149 56.886 58.000 0.059 0.000 0.929 75 F CB 1.278 40.342 39.000 0.106 0.000 1.237 75 F HN 0.389 nan 8.300 nan 0.000 0.468 76 D N -0.322 120.233 120.400 0.258 0.000 2.478 76 D HA 0.363 5.002 4.640 -0.000 0.000 0.263 76 D C 1.303 177.797 176.300 0.323 0.000 1.153 76 D CA -0.655 53.531 54.000 0.310 0.000 1.038 76 D CB 0.611 41.514 40.800 0.171 0.000 1.120 76 D HN 0.625 nan 8.370 nan 0.000 0.564 77 G N -1.281 107.685 108.800 0.276 0.000 2.527 77 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.219 77 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.219 77 G C 1.180 176.155 174.900 0.126 0.000 1.117 77 G CA 0.479 45.680 45.100 0.170 0.000 0.759 77 G HN 0.635 nan 8.290 nan 0.000 0.556 78 G N -0.964 107.916 108.800 0.133 0.000 3.042 78 G HA2 0.387 4.347 3.960 -0.000 0.000 0.212 78 G HA3 0.387 4.347 3.960 -0.000 0.000 0.212 78 G C 1.225 176.190 174.900 0.109 0.000 1.166 78 G CA 0.425 45.584 45.100 0.098 0.000 0.767 78 G HN 1.287 nan 8.290 nan 0.000 0.546 79 G N -0.706 108.192 108.800 0.165 0.000 2.176 79 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 79 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 79 G C 0.341 175.401 174.900 0.268 0.000 0.979 79 G CA 0.413 45.619 45.100 0.177 0.000 0.641 79 G HN 0.794 nan 8.290 nan 0.000 0.530 80 Q N 0.258 120.186 119.800 0.212 0.000 2.304 80 Q HA 0.440 4.780 4.340 -0.000 0.000 0.260 80 Q C 0.703 176.790 176.000 0.145 0.000 0.965 80 Q CA -0.294 55.605 55.803 0.159 0.000 0.898 80 Q CB 0.655 29.439 28.738 0.077 0.000 1.196 80 Q HN 0.575 nan 8.270 nan 0.000 0.402 81 C N 5.612 124.947 119.300 0.060 0.000 2.555 81 C HA 0.254 4.714 4.460 -0.000 0.000 0.385 81 C C 1.400 176.269 174.990 -0.201 0.000 1.296 81 C CA -0.208 58.669 59.018 -0.235 0.000 1.757 81 C CB -1.046 26.545 27.740 -0.248 0.000 2.445 81 C HN 0.800 nan 8.230 nan 0.000 0.571 82 V N 3.517 123.274 119.914 -0.260 0.000 3.621 82 V HA 0.373 4.493 4.120 -0.000 0.000 0.285 82 V C 0.609 176.645 176.094 -0.096 0.000 1.346 82 V CA 0.573 62.748 62.300 -0.209 0.000 1.104 82 V CB -1.059 30.528 31.823 -0.395 0.000 0.913 82 V HN 0.943 nan 8.190 nan 0.000 0.432 83 H N 1.198 120.110 119.070 -0.264 0.000 3.137 83 H HA 0.395 4.951 4.556 -0.000 0.000 0.336 83 H C -1.929 173.270 175.328 -0.215 0.000 1.055 83 H CA -0.302 55.625 56.048 -0.200 0.000 1.349 83 H CB 1.998 31.666 29.762 -0.156 0.000 1.939 83 H HN 0.346 nan 8.280 nan 0.000 0.487 84 N N 6.452 124.741 118.700 -0.684 0.000 2.573 84 N HA 0.205 4.945 4.740 -0.000 0.000 0.262 84 N C -2.248 172.842 175.510 -0.701 0.000 1.029 84 N CA -2.095 50.644 53.050 -0.518 0.000 0.882 84 N CB 1.841 40.153 38.487 -0.292 0.000 1.204 84 N HN 0.338 nan 8.380 nan 0.000 0.519 85 P HA 0.028 nan 4.420 nan 0.000 0.247 85 P C -0.734 176.180 177.300 -0.644 0.000 1.225 85 P CA 0.506 63.225 63.100 -0.636 0.000 0.768 85 P CB -0.075 31.346 31.700 -0.465 0.000 1.020 86 H N -0.176 118.779 119.070 -0.191 0.000 2.469 86 H HA 0.411 4.967 4.556 -0.000 0.000 0.342 86 H C 1.492 176.742 175.328 -0.131 0.000 1.115 86 H CA 0.259 56.219 56.048 -0.146 0.000 1.204 86 H CB 1.463 31.120 29.762 -0.174 0.000 1.492 86 H HN 0.103 nan 8.280 nan 0.000 0.499 87 G N 3.275 112.085 108.800 0.017 0.000 2.596 87 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.295 87 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.295 87 G C 1.029 175.904 174.900 -0.042 0.000 1.240 87 G CA 0.782 45.872 45.100 -0.017 0.000 0.985 87 G HN 0.776 nan 8.290 nan 0.000 0.555 88 N N 2.016 120.690 118.700 -0.044 0.000 2.609 88 N HA 0.325 5.065 4.740 -0.000 0.000 0.190 88 N C 1.835 177.303 175.510 -0.070 0.000 1.157 88 N CA 1.728 54.750 53.050 -0.048 0.000 0.918 88 N CB -0.506 37.957 38.487 -0.040 0.000 0.978 88 N HN 2.355 nan 8.380 nan 0.000 0.448 89 G N -1.212 107.530 108.800 -0.096 0.000 2.225 89 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.267 89 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.267 89 G C 0.318 175.137 174.900 -0.135 0.000 1.024 89 G CA 0.354 45.361 45.100 -0.155 0.000 0.784 89 G HN 0.874 nan 8.290 nan 0.000 0.507 90 A N -0.464 122.299 122.820 -0.095 0.000 2.466 90 A HA 0.660 4.979 4.320 -0.000 0.000 0.238 90 A C 0.973 178.504 177.584 -0.089 0.000 1.074 90 A CA 0.330 52.321 52.037 -0.077 0.000 0.774 90 A CB 0.284 19.251 19.000 -0.056 0.000 1.015 90 A HN 0.593 nan 8.150 nan 0.000 0.498 91 R N 1.797 122.254 120.500 -0.073 0.000 2.651 91 R HA 0.260 4.600 4.340 -0.000 0.000 0.282 91 R C -2.584 173.692 176.300 -0.039 0.000 1.565 91 R CA -1.243 54.814 56.100 -0.072 0.000 1.661 91 R CB 0.682 30.930 30.300 -0.086 0.000 1.189 91 R HN 0.660 nan 8.270 nan 0.000 0.621 92 P HA 0.062 nan 4.420 nan 0.000 0.272 92 P C 0.580 177.884 177.300 0.008 0.000 1.230 92 P CA -0.097 62.997 63.100 -0.009 0.000 0.788 92 P CB 1.082 32.778 31.700 -0.007 0.000 0.949 93 A N 2.159 124.988 122.820 0.015 0.000 2.032 93 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 93 A C 2.158 179.771 177.584 0.048 0.000 1.165 93 A CA 2.087 54.142 52.037 0.029 0.000 0.645 93 A CB -1.513 17.501 19.000 0.024 0.000 0.807 93 A HN 0.698 nan 8.150 nan 0.000 0.453 94 S N -0.412 115.315 115.700 0.045 0.000 2.500 94 S HA 0.014 4.484 4.470 -0.000 0.000 0.239 94 S C 1.447 176.105 174.600 0.096 0.000 0.989 94 S CA 1.148 59.386 58.200 0.064 0.000 0.951 94 S CB -0.502 62.729 63.200 0.052 0.000 0.759 94 S HN 0.498 nan 8.310 nan 0.000 0.523 95 L N 0.929 122.208 121.223 0.093 0.000 2.591 95 L HA 0.205 4.544 4.340 -0.000 0.000 0.228 95 L C 0.261 177.287 176.870 0.260 0.000 1.133 95 L CA -0.184 54.743 54.840 0.145 0.000 0.880 95 L CB -0.475 41.617 42.059 0.054 0.000 1.033 95 L HN 0.264 nan 8.230 nan 0.000 0.450 96 N N 0.447 119.266 118.700 0.198 0.000 2.525 96 N HA 0.141 4.881 4.740 -0.000 0.000 0.271 96 N C -0.443 175.192 175.510 0.209 0.000 1.194 96 N CA 0.079 53.273 53.050 0.240 0.000 0.964 96 N CB 2.583 41.150 38.487 0.135 0.000 1.126 96 N HN -0.191 nan 8.380 nan 0.000 0.452 97 V N 1.333 121.348 119.914 0.169 0.000 2.667 97 V HA 0.318 4.438 4.120 -0.000 0.000 0.308 97 V C 0.316 176.408 176.094 -0.004 0.000 1.048 97 V CA -1.021 61.282 62.300 0.005 0.000 0.928 97 V CB 1.706 33.365 31.823 -0.273 0.000 1.004 97 V HN 0.669 nan 8.190 nan 0.000 0.444 98 R N 3.311 123.790 120.500 -0.034 0.000 2.570 98 R HA 0.270 4.610 4.340 -0.000 0.000 0.277 98 R C -0.273 175.961 176.300 -0.110 0.000 1.039 98 R CA 0.463 56.489 56.100 -0.122 0.000 1.065 98 R CB 0.502 30.677 30.300 -0.209 0.000 0.964 98 R HN 0.783 nan 8.270 nan 0.000 0.428 99 S N 3.520 119.124 115.700 -0.160 0.000 2.500 99 S HA 0.559 5.029 4.470 -0.000 0.000 0.301 99 S C -1.254 173.260 174.600 -0.144 0.000 1.092 99 S CA -0.742 57.443 58.200 -0.024 0.000 1.030 99 S CB 0.601 63.821 63.200 0.033 0.000 1.031 99 S HN 0.424 nan 8.310 nan 0.000 0.483 100 F N 3.268 123.244 119.950 0.042 0.000 2.425 100 F HA 0.503 5.030 4.527 -0.000 0.000 0.331 100 F C -2.051 173.802 175.800 0.088 0.000 1.085 100 F CA -2.237 55.801 58.000 0.063 0.000 1.028 100 F CB 0.720 39.755 39.000 0.058 0.000 1.177 100 F HN 0.357 nan 8.300 nan 0.000 0.487 101 P HA 0.164 nan 4.420 nan 0.000 0.267 101 P C -1.076 176.465 177.300 0.402 0.000 1.209 101 P CA 0.090 63.343 63.100 0.254 0.000 0.763 101 P CB 0.937 32.712 31.700 0.124 0.000 0.816 102 V N 5.048 125.181 119.914 0.366 0.000 2.760 102 V HA 0.609 4.728 4.120 -0.000 0.000 0.309 102 V C -1.313 174.941 176.094 0.266 0.000 1.077 102 V CA -0.753 61.764 62.300 0.362 0.000 0.910 102 V CB 2.498 34.434 31.823 0.188 0.000 1.008 102 V HN 0.157 nan 8.190 nan 0.000 0.424 103 V N 5.503 125.562 119.914 0.241 0.000 2.623 103 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 103 V C -0.410 175.742 176.094 0.096 0.000 1.054 103 V CA -0.571 61.775 62.300 0.076 0.000 0.882 103 V CB 1.871 33.612 31.823 -0.137 0.000 1.002 103 V HN 1.000 nan 8.190 nan 0.000 0.424 104 E N 5.266 125.491 120.200 0.042 0.000 2.081 104 E HA 0.596 4.946 4.350 -0.000 0.000 0.281 104 E C -0.387 176.236 176.600 0.038 0.000 0.986 104 E CA -0.507 55.910 56.400 0.029 0.000 0.796 104 E CB 0.831 30.525 29.700 -0.009 0.000 1.085 104 E HN 0.627 nan 8.360 nan 0.000 0.398 105 R N 3.759 124.320 120.500 0.100 0.000 2.626 105 R HA 0.158 4.497 4.340 -0.000 0.000 0.274 105 R C -1.088 175.292 176.300 0.133 0.000 1.031 105 R CA -0.395 55.758 56.100 0.089 0.000 0.898 105 R CB 1.013 31.338 30.300 0.041 0.000 1.222 105 R HN 0.545 nan 8.270 nan 0.000 0.455 106 D N 2.703 123.155 120.400 0.087 0.000 2.708 106 D HA -0.237 4.403 4.640 -0.000 0.000 0.236 106 D C 0.024 176.347 176.300 0.037 0.000 1.146 106 D CA 1.521 55.579 54.000 0.096 0.000 0.662 106 D CB -1.107 39.816 40.800 0.206 0.000 1.059 106 D HN 1.005 nan 8.370 nan 0.000 0.428 107 A N -1.276 121.542 122.820 -0.004 0.000 2.791 107 A HA -0.176 4.144 4.320 -0.000 0.000 0.292 107 A C 0.166 177.670 177.584 -0.133 0.000 1.487 107 A CA 1.413 53.417 52.037 -0.055 0.000 0.760 107 A CB -1.617 17.358 19.000 -0.042 0.000 1.031 107 A HN 0.514 nan 8.150 nan 0.000 0.503 108 L N -0.893 120.228 121.223 -0.170 0.000 2.434 108 L HA 0.629 4.969 4.340 -0.000 0.000 0.260 108 L C -0.312 176.334 176.870 -0.374 0.000 0.983 108 L CA -1.096 53.502 54.840 -0.403 0.000 0.820 108 L CB 1.925 43.595 42.059 -0.649 0.000 1.361 108 L HN 0.203 nan 8.230 nan 0.000 0.410 109 I N 1.221 121.497 120.570 -0.489 0.000 2.330 109 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 109 I C -0.871 175.048 176.117 -0.329 0.000 1.025 109 I CA -0.396 60.728 61.300 -0.292 0.000 1.197 109 I CB 0.653 38.509 38.000 -0.239 0.000 1.358 109 I HN 0.495 nan 8.210 nan 0.000 0.467 110 W N 6.860 128.130 121.300 -0.050 0.000 2.365 110 W HA 0.552 5.212 4.660 -0.000 0.000 0.316 110 W C 0.031 176.758 176.519 0.347 0.000 1.164 110 W CA -0.354 57.059 57.345 0.113 0.000 1.204 110 W CB 1.224 30.714 29.460 0.049 0.000 1.213 110 W HN 0.164 nan 8.180 nan 0.000 0.539 111 I N 2.711 123.663 120.570 0.636 0.000 2.689 111 I HA 0.257 4.426 4.170 -0.000 0.000 0.299 111 I C -0.990 175.360 176.117 0.387 0.000 1.059 111 I CA -1.382 60.200 61.300 0.469 0.000 1.055 111 I CB 1.985 40.075 38.000 0.151 0.000 1.243 111 I HN 0.542 nan 8.210 nan 0.000 0.425 112 W N 8.245 129.497 121.300 -0.079 0.000 2.299 112 W HA 0.382 5.042 4.660 -0.001 0.000 0.319 112 W C -2.193 174.324 176.519 -0.004 0.000 1.008 112 W CA -1.885 55.245 57.345 -0.358 0.000 1.384 112 W CB 2.034 30.934 29.460 -0.932 0.000 1.220 112 W HN 0.335 nan 8.180 nan 0.000 0.402 113 P HA 0.079 nan 4.420 nan 0.000 0.251 113 P C 0.838 178.149 177.300 0.017 0.000 1.223 113 P CA 0.545 63.671 63.100 0.044 0.000 0.796 113 P CB 1.011 32.599 31.700 -0.186 0.000 1.068 114 G N 0.344 108.970 108.800 -0.291 0.000 2.714 114 G HA2 0.047 4.007 3.960 -0.000 0.000 0.197 114 G HA3 0.047 4.007 3.960 -0.000 0.000 0.197 114 G C -0.600 174.434 174.900 0.222 0.000 1.449 114 G CA -0.237 44.804 45.100 -0.097 0.000 1.065 114 G HN 0.003 nan 8.290 nan 0.000 0.575 115 D N 1.436 122.005 120.400 0.282 0.000 2.383 115 D HA 0.036 4.676 4.640 -0.000 0.000 0.275 115 D C -0.775 175.719 176.300 0.324 0.000 1.344 115 D CA -1.336 52.814 54.000 0.250 0.000 0.984 115 D CB 1.283 42.201 40.800 0.197 0.000 1.104 115 D HN -0.015 nan 8.370 nan 0.000 0.524 116 P HA -0.179 nan 4.420 nan 0.000 0.220 116 P C 0.973 178.196 177.300 -0.128 0.000 1.144 116 P CA 0.855 63.956 63.100 0.001 0.000 0.800 116 P CB 0.216 31.900 31.700 -0.027 0.000 0.772 117 A N -0.132 122.652 122.820 -0.058 0.000 2.014 117 A HA -0.027 4.292 4.320 -0.000 0.000 0.218 117 A C 2.284 179.788 177.584 -0.133 0.000 1.163 117 A CA 0.881 52.871 52.037 -0.079 0.000 0.652 117 A CB -1.208 17.776 19.000 -0.027 0.000 0.808 117 A HN 0.185 nan 8.150 nan 0.000 0.449 118 L N -0.655 120.487 121.223 -0.134 0.000 2.509 118 L HA 0.189 4.528 4.340 -0.000 0.000 0.222 118 L C 1.366 177.849 176.870 -0.646 0.000 1.123 118 L CA -0.013 54.722 54.840 -0.175 0.000 0.856 118 L CB -0.460 41.663 42.059 0.107 0.000 0.985 118 L HN 0.330 nan 8.230 nan 0.000 0.456 119 A N 1.112 123.199 122.820 -1.221 0.000 2.524 119 A HA 0.137 4.457 4.320 -0.000 0.000 0.250 119 A C -0.395 176.757 177.584 -0.720 0.000 1.078 119 A CA 0.358 51.214 52.037 -1.969 0.000 0.761 119 A CB -0.114 17.795 19.000 -1.818 0.000 1.012 119 A HN 0.277 nan 8.150 nan 0.000 0.500 120 D N 3.052 123.234 120.400 -0.362 0.000 2.479 120 D HA 0.364 5.004 4.640 -0.000 0.000 0.246 120 D C -1.727 174.719 176.300 0.244 0.000 1.336 120 D CA -1.501 52.500 54.000 0.001 0.000 0.967 120 D CB 1.544 42.312 40.800 -0.054 0.000 1.275 120 D HN 0.164 nan 8.370 nan 0.000 0.577 121 P HA -0.082 nan 4.420 nan 0.000 0.222 121 P C 1.249 178.362 177.300 -0.312 0.000 1.142 121 P CA 0.803 63.737 63.100 -0.277 0.000 0.788 121 P CB 0.232 31.801 31.700 -0.218 0.000 0.767 122 G N -0.003 108.711 108.800 -0.143 0.000 2.650 122 G HA2 0.013 3.973 3.960 -0.000 0.000 0.214 122 G HA3 0.013 3.973 3.960 -0.000 0.000 0.214 122 G C 1.486 176.306 174.900 -0.133 0.000 1.136 122 G CA 0.560 45.578 45.100 -0.137 0.000 0.789 122 G HN 0.401 nan 8.290 nan 0.000 0.536 123 A N -0.019 122.752 122.820 -0.081 0.000 2.275 123 A HA 0.473 4.793 4.320 -0.000 0.000 0.212 123 A C 0.843 178.337 177.584 -0.150 0.000 1.201 123 A CA -0.413 51.622 52.037 -0.004 0.000 0.843 123 A CB -0.056 19.078 19.000 0.222 0.000 0.873 123 A HN 0.299 nan 8.150 nan 0.000 0.492 124 I N 1.849 122.101 120.570 -0.529 0.000 2.533 124 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 124 I C -2.051 173.686 176.117 -0.632 0.000 1.109 124 I CA -1.720 59.034 61.300 -0.910 0.000 1.412 124 I CB 0.812 38.002 38.000 -1.349 0.000 1.396 124 I HN 0.084 nan 8.210 nan 0.000 0.543 125 P HA -0.072 nan 4.420 nan 0.000 0.267 125 P C -0.822 176.430 177.300 -0.079 0.000 1.201 125 P CA -0.029 62.939 63.100 -0.221 0.000 0.775 125 P CB 0.375 32.102 31.700 0.046 0.000 0.854 126 D N 1.339 121.689 120.400 -0.083 0.000 2.347 126 D HA 0.194 4.834 4.640 -0.000 0.000 0.235 126 D C -1.011 175.213 176.300 -0.128 0.000 1.149 126 D CA -0.152 53.809 54.000 -0.066 0.000 0.850 126 D CB -0.321 40.406 40.800 -0.122 0.000 1.061 126 D HN 0.113 nan 8.370 nan 0.000 0.487 127 F N 2.283 122.242 119.950 0.015 0.000 2.881 127 F HA 0.345 4.872 4.527 -0.000 0.000 0.343 127 F C 1.867 177.668 175.800 0.002 0.000 1.233 127 F CA -0.708 57.317 58.000 0.043 0.000 1.262 127 F CB 1.014 40.091 39.000 0.128 0.000 0.980 127 F HN 0.562 nan 8.300 nan 0.000 0.506 128 G N 0.247 109.085 108.800 0.064 0.000 2.475 128 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.220 128 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.220 128 G C 1.873 176.771 174.900 -0.002 0.000 1.125 128 G CA 1.408 46.526 45.100 0.030 0.000 0.755 128 G HN 0.637 nan 8.290 nan 0.000 0.565 129 C N 0.051 119.300 119.300 -0.084 0.000 2.403 129 C HA 0.078 4.538 4.460 -0.000 0.000 0.282 129 C C 2.638 177.537 174.990 -0.151 0.000 1.297 129 C CA 0.670 59.527 59.018 -0.267 0.000 1.785 129 C CB -1.195 26.210 27.740 -0.558 0.000 1.963 129 C HN 0.452 nan 8.230 nan 0.000 0.507 130 R N 1.243 121.732 120.500 -0.017 0.000 2.193 130 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 130 R C 1.720 178.035 176.300 0.024 0.000 1.110 130 R CA 1.760 57.873 56.100 0.021 0.000 0.988 130 R CB -0.172 30.172 30.300 0.072 0.000 0.871 130 R HN 0.738 nan 8.270 nan 0.000 0.458 131 V N -2.861 117.072 119.914 0.032 0.000 3.159 131 V HA 0.192 4.312 4.120 -0.000 0.000 0.333 131 V C -0.174 175.951 176.094 0.052 0.000 1.424 131 V CA -0.637 61.684 62.300 0.035 0.000 1.125 131 V CB 0.451 32.291 31.823 0.028 0.000 1.075 131 V HN -0.082 nan 8.190 nan 0.000 0.482 132 D N 3.424 123.873 120.400 0.081 0.000 2.325 132 D HA 0.255 4.895 4.640 -0.000 0.000 0.251 132 D C -1.091 175.296 176.300 0.144 0.000 1.196 132 D CA -1.707 52.375 54.000 0.136 0.000 0.866 132 D CB 2.278 43.227 40.800 0.249 0.000 1.101 132 D HN 0.214 nan 8.370 nan 0.000 0.476 133 P HA -0.129 nan 4.420 nan 0.000 0.223 133 P C 0.777 178.096 177.300 0.031 0.000 1.144 133 P CA 0.594 63.724 63.100 0.049 0.000 0.783 133 P CB 0.248 31.964 31.700 0.028 0.000 0.771 134 A N -2.181 120.664 122.820 0.042 0.000 2.169 134 A HA 0.049 4.369 4.320 -0.000 0.000 0.212 134 A C 0.502 177.967 177.584 -0.198 0.000 1.153 134 A CA 0.356 52.345 52.037 -0.079 0.000 0.756 134 A CB -0.658 18.275 19.000 -0.111 0.000 0.813 134 A HN 0.130 nan 8.150 nan 0.000 0.471 135 Y N -1.349 118.924 120.300 -0.046 0.000 2.509 135 Y HA 0.622 5.171 4.550 -0.000 0.000 0.341 135 Y C 0.284 176.132 175.900 -0.086 0.000 1.038 135 Y CA -1.133 56.919 58.100 -0.081 0.000 1.089 135 Y CB 1.237 39.665 38.460 -0.053 0.000 1.241 135 Y HN 0.109 nan 8.280 nan 0.000 0.468 136 R N 1.019 121.546 120.500 0.045 0.000 2.295 136 R HA 0.511 4.851 4.340 -0.000 0.000 0.324 136 R C -1.548 174.745 176.300 -0.012 0.000 0.968 136 R CA -0.369 55.716 56.100 -0.024 0.000 0.837 136 R CB 0.655 30.889 30.300 -0.110 0.000 1.133 136 R HN 0.649 nan 8.270 nan 0.000 0.450 137 T N 4.813 119.367 114.554 0.000 0.000 2.792 137 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 137 T C -0.845 173.850 174.700 -0.008 0.000 0.990 137 T CA -0.513 61.587 62.100 -0.001 0.000 0.960 137 T CB 1.120 69.992 68.868 0.006 0.000 0.939 137 T HN 0.490 nan 8.240 nan 0.000 0.439 138 V N 0.427 120.341 119.914 -0.001 0.000 3.007 138 V HA 1.110 5.229 4.120 -0.000 0.000 0.311 138 V C -0.055 176.050 176.094 0.018 0.000 1.120 138 V CA -0.499 61.805 62.300 0.006 0.000 0.980 138 V CB 1.646 33.481 31.823 0.020 0.000 1.033 138 V HN 1.103 nan 8.190 nan 0.000 0.429 139 G N 0.431 109.223 108.800 -0.014 0.000 2.428 139 G HA2 0.904 4.863 3.960 -0.000 0.000 0.305 139 G HA3 0.904 4.863 3.960 -0.000 0.000 0.305 139 G C -0.388 174.337 174.900 -0.292 0.000 1.260 139 G CA 0.301 45.341 45.100 -0.099 0.000 0.853 139 G HN 1.953 nan 8.290 nan 0.000 0.480 140 G N -2.043 106.210 108.800 -0.912 0.000 2.427 140 G HA2 0.610 4.570 3.960 -0.000 0.000 0.306 140 G HA3 0.610 4.570 3.960 -0.000 0.000 0.306 140 G C -2.217 172.144 174.900 -0.898 0.000 1.280 140 G CA -0.114 44.542 45.100 -0.740 0.000 0.837 140 G HN 1.494 nan 8.290 nan 0.000 0.482 141 Y N -0.050 120.001 120.300 -0.415 0.000 2.524 141 Y HA 0.737 5.286 4.550 -0.000 0.000 0.344 141 Y C 0.077 175.971 175.900 -0.009 0.000 1.012 141 Y CA -0.206 57.768 58.100 -0.210 0.000 1.068 141 Y CB 2.350 40.725 38.460 -0.142 0.000 1.249 141 Y HN 1.051 nan 8.280 nan 0.000 0.468 142 G N 2.619 110.697 108.800 -1.203 0.000 2.746 142 G HA2 0.388 4.348 3.960 -0.000 0.000 0.297 142 G HA3 0.388 4.348 3.960 -0.000 0.000 0.297 142 G C -2.533 171.665 174.900 -1.170 0.000 1.426 142 G CA -0.815 43.537 45.100 -1.246 0.000 0.989 142 G HN 0.908 nan 8.290 nan 0.000 0.520 143 H N 0.278 118.836 119.070 -0.854 0.000 2.457 143 H HA 0.755 5.311 4.556 -0.000 0.000 0.335 143 H C -0.855 174.332 175.328 -0.234 0.000 1.115 143 H CA -0.492 55.330 56.048 -0.377 0.000 1.219 143 H CB 1.878 31.563 29.762 -0.129 0.000 1.471 143 H HN 0.366 nan 8.280 nan 0.000 0.491 144 V N 4.319 123.848 119.914 -0.641 0.000 2.760 144 V HA 0.123 4.242 4.120 -0.000 0.000 0.309 144 V C -0.535 175.341 176.094 -0.364 0.000 1.077 144 V CA -1.011 61.117 62.300 -0.287 0.000 0.910 144 V CB 2.070 33.904 31.823 0.019 0.000 1.008 144 V HN 0.867 nan 8.190 nan 0.000 0.424 145 D N 3.459 123.775 120.400 -0.139 0.000 2.845 145 D HA 0.313 4.953 4.640 -0.000 0.000 0.235 145 D C -0.081 176.205 176.300 -0.024 0.000 1.158 145 D CA 0.341 54.306 54.000 -0.059 0.000 0.990 145 D CB 0.409 41.226 40.800 0.027 0.000 1.094 145 D HN 0.769 nan 8.370 nan 0.000 0.486 146 C N -0.594 118.685 119.300 -0.036 0.000 3.239 146 C HA 0.465 4.925 4.460 -0.000 0.000 0.317 146 C C 0.036 175.040 174.990 0.022 0.000 1.310 146 C CA -1.300 57.718 59.018 0.001 0.000 1.371 146 C CB 1.638 29.382 27.740 0.007 0.000 1.714 146 C HN 0.312 nan 8.230 nan 0.000 0.473 147 N N 0.772 119.491 118.700 0.032 0.000 2.458 147 N HA 0.009 4.749 4.740 -0.000 0.000 0.258 147 N C 0.965 176.508 175.510 0.054 0.000 1.219 147 N CA 0.544 53.635 53.050 0.068 0.000 0.902 147 N CB 0.599 39.085 38.487 -0.002 0.000 1.076 147 N HN 0.986 nan 8.380 nan 0.000 0.455 148 Y N 3.242 123.575 120.300 0.054 0.000 2.315 148 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 148 Y C 1.737 177.671 175.900 0.056 0.000 1.154 148 Y CA 1.075 59.206 58.100 0.053 0.000 1.229 148 Y CB -0.140 38.384 38.460 0.107 0.000 0.980 148 Y HN 0.470 nan 8.280 nan 0.000 0.540 149 K N 0.992 120.974 120.400 -0.697 0.000 2.152 149 K HA -0.111 4.208 4.320 -0.000 0.000 0.206 149 K C 1.959 178.438 176.600 -0.202 0.000 1.048 149 K CA 1.746 57.733 56.287 -0.501 0.000 0.933 149 K CB -0.295 31.909 32.500 -0.493 0.000 0.721 149 K HN 0.422 nan 8.250 nan 0.000 0.447 150 L N 0.706 121.846 121.223 -0.139 0.000 2.083 150 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 150 L C 2.214 179.053 176.870 -0.052 0.000 1.083 150 L CA 1.094 55.889 54.840 -0.075 0.000 0.752 150 L CB -0.403 41.629 42.059 -0.045 0.000 0.899 150 L HN 0.202 nan 8.230 nan 0.000 0.433 151 L N -1.288 119.909 121.223 -0.044 0.000 2.240 151 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 151 L C 2.432 179.279 176.870 -0.038 0.000 1.106 151 L CA 0.286 55.094 54.840 -0.053 0.000 0.793 151 L CB -0.235 41.761 42.059 -0.105 0.000 0.927 151 L HN 0.049 nan 8.230 nan 0.000 0.446 152 V N -0.242 119.668 119.914 -0.006 0.000 2.307 152 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 152 V C 2.114 178.198 176.094 -0.016 0.000 1.045 152 V CA 1.779 64.103 62.300 0.041 0.000 1.024 152 V CB -0.425 31.438 31.823 0.068 0.000 0.651 152 V HN 0.416 nan 8.190 nan 0.000 0.449 153 D N 0.146 120.513 120.400 -0.055 0.000 2.106 153 D HA -0.213 4.427 4.640 -0.000 0.000 0.191 153 D C 2.112 178.388 176.300 -0.039 0.000 0.997 153 D CA 1.599 55.562 54.000 -0.062 0.000 0.834 153 D CB -0.613 40.147 40.800 -0.068 0.000 0.956 153 D HN 0.459 nan 8.370 nan 0.000 0.448 154 N N 0.831 119.513 118.700 -0.030 0.000 2.036 154 N HA -0.173 4.567 4.740 -0.000 0.000 0.195 154 N C 2.129 177.629 175.510 -0.015 0.000 1.037 154 N CA 1.038 54.078 53.050 -0.017 0.000 0.855 154 N CB -0.294 38.182 38.487 -0.017 0.000 1.033 154 N HN 0.175 nan 8.380 nan 0.000 0.423 155 L N 0.409 121.621 121.223 -0.019 0.000 2.093 155 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 155 L C 2.337 179.215 176.870 0.013 0.000 1.085 155 L CA 0.701 55.530 54.840 -0.018 0.000 0.755 155 L CB -0.246 41.816 42.059 0.006 0.000 0.904 155 L HN 0.230 nan 8.230 nan 0.000 0.435 156 M N -0.944 118.664 119.600 0.014 0.000 2.686 156 M HA -0.062 4.418 4.480 -0.000 0.000 0.246 156 M C 0.643 176.940 176.300 -0.005 0.000 1.096 156 M CA 0.777 56.083 55.300 0.009 0.000 1.076 156 M CB -0.965 31.613 32.600 -0.037 0.000 1.504 156 M HN 0.064 nan 8.290 nan 0.000 0.524 157 D N 0.929 121.325 120.400 -0.007 0.000 3.058 157 D HA 0.163 4.803 4.640 -0.000 0.000 0.272 157 D C -0.140 176.179 176.300 0.031 0.000 1.350 157 D CA -0.253 53.740 54.000 -0.012 0.000 0.863 157 D CB -0.399 40.384 40.800 -0.028 0.000 1.064 157 D HN 0.180 nan 8.370 nan 0.000 0.488 158 L N 0.949 122.191 121.223 0.032 0.000 4.334 158 L HA -0.254 4.085 4.340 -0.000 0.000 0.541 158 L C 1.463 178.363 176.870 0.051 0.000 0.922 158 L CA 0.579 55.446 54.840 0.044 0.000 0.656 158 L CB -0.729 41.363 42.059 0.055 0.000 0.770 158 L HN 0.489 nan 8.230 nan 0.000 1.020 159 G N 2.462 111.272 108.800 0.017 0.000 2.471 159 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.301 159 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.301 159 G C 0.485 175.396 174.900 0.018 0.000 0.902 159 G CA 0.775 45.873 45.100 -0.003 0.000 1.002 159 G HN 1.027 nan 8.290 nan 0.000 0.509 160 H N -0.451 118.598 119.070 -0.035 0.000 3.524 160 H HA 0.396 4.952 4.556 -0.000 0.000 0.242 160 H C 0.763 176.070 175.328 -0.034 0.000 1.328 160 H CA 0.359 56.389 56.048 -0.031 0.000 1.534 160 H CB -0.293 29.452 29.762 -0.028 0.000 1.689 160 H HN 0.429 nan 8.280 nan 0.000 0.537 161 A N 5.080 127.709 122.820 -0.319 0.000 3.204 161 A HA 0.338 4.657 4.320 -0.000 0.000 0.327 161 A C -0.164 177.254 177.584 -0.277 0.000 0.998 161 A CA -0.658 51.203 52.037 -0.293 0.000 0.891 161 A CB 0.216 19.124 19.000 -0.153 0.000 1.061 161 A HN 0.644 nan 8.150 nan 0.000 0.478 178 E N 1.160 121.372 120.200 0.020 0.000 3.497 178 E HA 0.395 4.745 4.350 -0.000 0.000 0.384 178 E C -0.234 176.383 176.600 0.029 0.000 0.451 178 E CA -0.745 55.664 56.400 0.014 0.000 2.217 178 E CB 0.189 29.891 29.700 0.003 0.000 2.185 178 E HN 0.458 nan 8.360 nan 0.000 0.461 179 R N 0.862 121.374 120.500 0.020 0.000 2.817 179 R HA 0.071 4.411 4.340 -0.000 0.000 0.264 179 R C -0.645 175.672 176.300 0.030 0.000 1.009 179 R CA 1.068 57.182 56.100 0.023 0.000 1.133 179 R CB 0.212 30.519 30.300 0.011 0.000 1.013 179 R HN 0.624 nan 8.270 nan 0.000 0.453 180 E N 0.721 120.940 120.200 0.032 0.000 3.538 180 E HA 0.168 4.517 4.350 -0.000 0.000 0.363 180 E C -2.000 174.620 176.600 0.034 0.000 1.052 180 E CA -0.397 56.022 56.400 0.033 0.000 0.848 180 E CB 0.832 30.558 29.700 0.042 0.000 1.255 180 E HN 0.261 nan 8.360 nan 0.000 0.483 181 V N 6.018 125.947 119.914 0.025 0.000 2.443 181 V HA 0.488 4.608 4.120 -0.000 0.000 0.293 181 V C 0.005 176.114 176.094 0.026 0.000 1.021 181 V CA -0.539 61.776 62.300 0.025 0.000 0.848 181 V CB 1.360 33.190 31.823 0.012 0.000 0.998 181 V HN 0.566 nan 8.190 nan 0.000 0.424 182 I N 4.943 125.534 120.570 0.036 0.000 2.359 182 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 182 I C -0.484 175.663 176.117 0.050 0.000 0.987 182 I CA -0.773 60.548 61.300 0.036 0.000 1.225 182 I CB 1.945 39.965 38.000 0.033 0.000 1.366 182 I HN 0.267 nan 8.210 nan 0.000 0.466 183 V N 5.732 125.673 119.914 0.045 0.000 2.357 183 V HA 0.639 4.759 4.120 -0.000 0.000 0.284 183 V C 0.555 176.688 176.094 0.066 0.000 1.018 183 V CA -0.288 62.048 62.300 0.060 0.000 0.841 183 V CB 1.098 32.945 31.823 0.040 0.000 0.991 183 V HN 0.962 nan 8.190 nan 0.000 0.437 184 G N 2.495 111.351 108.800 0.093 0.000 3.107 184 G HA2 0.395 4.355 3.960 -0.000 0.000 0.232 184 G HA3 0.395 4.355 3.960 -0.000 0.000 0.232 184 G C -1.189 173.771 174.900 0.101 0.000 1.339 184 G CA -0.332 44.815 45.100 0.079 0.000 1.033 184 G HN 0.525 nan 8.290 nan 0.000 0.567 185 D N -0.188 120.262 120.400 0.082 0.000 2.359 185 D HA 0.434 5.074 4.640 -0.000 0.000 0.230 185 D C 1.191 177.550 176.300 0.098 0.000 1.118 185 D CA 0.751 54.805 54.000 0.091 0.000 0.844 185 D CB 0.705 41.542 40.800 0.061 0.000 1.059 185 D HN 0.936 nan 8.370 nan 0.000 0.493 186 G N 3.803 112.700 108.800 0.161 0.000 2.168 186 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 186 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 186 G C 0.351 175.261 174.900 0.016 0.000 0.977 186 G CA 0.786 45.951 45.100 0.110 0.000 0.659 186 G HN 0.584 nan 8.290 nan 0.000 0.533 187 E N -0.792 119.517 120.200 0.182 0.000 2.356 187 E HA 0.747 5.097 4.350 -0.000 0.000 0.275 187 E C -0.957 175.845 176.600 0.336 0.000 0.904 187 E CA -1.056 55.455 56.400 0.184 0.000 0.757 187 E CB 1.635 31.367 29.700 0.053 0.000 1.232 187 E HN 0.254 nan 8.360 nan 0.000 0.442 188 I N 2.840 123.662 120.570 0.419 0.000 2.644 188 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 188 I C -1.003 175.249 176.117 0.225 0.000 1.180 188 I CA -0.569 60.907 61.300 0.294 0.000 1.040 188 I CB 2.237 40.395 38.000 0.264 0.000 1.255 188 I HN 0.497 nan 8.210 nan 0.000 0.422 189 Q N 4.220 124.098 119.800 0.131 0.000 2.365 189 Q HA 0.810 5.150 4.340 -0.000 0.000 0.269 189 Q C -0.909 175.140 176.000 0.081 0.000 1.061 189 Q CA -0.897 54.968 55.803 0.103 0.000 0.816 189 Q CB 3.120 31.896 28.738 0.062 0.000 1.325 189 Q HN 0.717 nan 8.270 nan 0.000 0.446 190 A N 3.521 126.393 122.820 0.087 0.000 2.310 190 A HA 0.633 4.953 4.320 -0.000 0.000 0.304 190 A C -0.960 176.676 177.584 0.087 0.000 1.231 190 A CA -0.547 51.532 52.037 0.071 0.000 0.799 190 A CB 0.497 19.536 19.000 0.065 0.000 1.162 190 A HN 0.656 nan 8.150 nan 0.000 0.486 191 L N 2.226 123.497 121.223 0.081 0.000 2.334 191 L HA 0.742 5.082 4.340 -0.000 0.000 0.273 191 L C -0.169 176.767 176.870 0.110 0.000 1.013 191 L CA -0.474 54.431 54.840 0.108 0.000 0.816 191 L CB 2.003 44.119 42.059 0.095 0.000 1.278 191 L HN 0.821 nan 8.230 nan 0.000 0.431 192 M N 3.258 122.948 119.600 0.149 0.000 2.164 192 M HA 0.349 4.829 4.480 -0.000 0.000 0.260 192 M C -1.801 174.583 176.300 0.139 0.000 0.974 192 M CA -0.445 54.923 55.300 0.113 0.000 1.020 192 M CB 1.397 34.046 32.600 0.082 0.000 1.903 192 M HN 0.492 nan 8.290 nan 0.000 0.469 193 K N 6.716 127.172 120.400 0.094 0.000 2.339 193 K HA 0.585 4.905 4.320 -0.000 0.000 0.264 193 K C -0.853 175.681 176.600 -0.111 0.000 0.986 193 K CA -0.491 55.789 56.287 -0.011 0.000 0.866 193 K CB 1.376 33.928 32.500 0.087 0.000 1.103 193 K HN 0.708 nan 8.250 nan 0.000 0.441 194 I N 0.793 121.239 120.570 -0.207 0.000 2.437 194 I HA 0.384 4.554 4.170 -0.000 0.000 0.279 194 I C -2.663 173.322 176.117 -0.219 0.000 1.028 194 I CA -2.814 58.386 61.300 -0.167 0.000 1.142 194 I CB 0.955 38.884 38.000 -0.119 0.000 1.266 194 I HN 0.192 nan 8.210 nan 0.000 0.461 195 P HA 0.210 nan 4.420 nan 0.000 0.268 195 P C 1.013 178.235 177.300 -0.129 0.000 1.205 195 P CA 0.945 63.944 63.100 -0.170 0.000 0.771 195 P CB 1.121 32.751 31.700 -0.116 0.000 0.858 196 G N 2.113 110.838 108.800 -0.126 0.000 2.620 196 G HA2 0.092 4.051 3.960 -0.000 0.000 0.315 196 G HA3 0.092 4.051 3.960 -0.000 0.000 0.315 196 G C 0.241 175.084 174.900 -0.095 0.000 1.179 196 G CA 0.210 45.253 45.100 -0.094 0.000 0.971 196 G HN 1.080 nan 8.290 nan 0.000 0.544 197 G N -4.118 104.636 108.800 -0.077 0.000 2.339 197 G HA2 0.600 4.560 3.960 -0.000 0.000 0.302 197 G HA3 0.600 4.560 3.960 -0.000 0.000 0.302 197 G C -0.135 174.733 174.900 -0.053 0.000 1.425 197 G CA 0.739 45.797 45.100 -0.071 0.000 0.899 197 G HN 1.510 nan 8.290 nan 0.000 0.619 198 T N -0.088 114.438 114.554 -0.048 0.000 3.254 198 T HA 0.281 4.630 4.350 -0.000 0.000 0.267 198 T C 0.078 174.757 174.700 -0.034 0.000 0.946 198 T CA 1.289 63.366 62.100 -0.037 0.000 0.991 198 T CB 0.004 68.853 68.868 -0.032 0.000 1.205 198 T HN 0.588 nan 8.240 nan 0.000 0.494 199 P HA 0.425 nan 4.420 nan 0.000 0.215 199 P C -0.124 177.153 177.300 -0.038 0.000 1.144 199 P CA 0.449 63.528 63.100 -0.035 0.000 0.874 199 P CB 0.562 32.241 31.700 -0.035 0.000 0.796 200 S N -0.666 115.006 115.700 -0.046 0.000 2.674 200 S HA 0.424 4.894 4.470 -0.000 0.000 0.321 200 S C -0.741 173.820 174.600 -0.065 0.000 0.934 200 S CA -0.401 57.769 58.200 -0.049 0.000 0.827 200 S CB 0.218 63.392 63.200 -0.043 0.000 1.041 200 S HN 0.170 nan 8.310 nan 0.000 0.470 201 V N 3.409 123.280 119.914 -0.072 0.000 3.856 201 V HA 0.853 4.972 4.120 -0.000 0.000 0.302 201 V C 1.218 177.251 176.094 -0.101 0.000 1.389 201 V CA -0.072 62.169 62.300 -0.098 0.000 0.964 201 V CB 0.288 32.047 31.823 -0.107 0.000 1.227 201 V HN 1.935 nan 8.190 nan 0.000 0.474 202 L N -1.742 119.406 121.223 -0.125 0.000 5.259 202 L HA -0.196 4.144 4.340 -0.000 0.000 0.412 202 L C 0.242 177.032 176.870 -0.133 0.000 0.876 202 L CA 2.062 56.837 54.840 -0.107 0.000 1.762 202 L CB -1.120 40.905 42.059 -0.055 0.000 1.441 202 L HN 1.162 nan 8.230 nan 0.000 0.615 203 M N -3.379 116.130 119.600 -0.151 0.000 7.119 203 M HA -0.209 4.271 4.480 -0.000 0.000 0.157 203 M C 1.386 177.688 176.300 0.004 0.000 0.628 203 M CA 1.304 56.523 55.300 -0.136 0.000 1.296 203 M CB -1.729 30.625 32.600 -0.410 0.000 0.551 203 M HN 0.461 nan 8.290 nan 0.000 0.190 204 A N 3.101 125.949 122.820 0.047 0.000 1.873 204 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 204 A C 1.771 179.422 177.584 0.113 0.000 1.186 204 A CA 2.213 54.292 52.037 0.069 0.000 0.616 204 A CB -0.184 18.852 19.000 0.061 0.000 0.823 204 A HN 0.826 nan 8.150 nan 0.000 0.442 205 K N -0.550 119.974 120.400 0.207 0.000 2.062 205 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 205 K C 1.356 177.933 176.600 -0.040 0.000 1.051 205 K CA 1.360 57.752 56.287 0.174 0.000 0.941 205 K CB -0.517 32.178 32.500 0.325 0.000 0.719 205 K HN 0.411 nan 8.250 nan 0.000 0.440 206 F N 1.379 121.116 119.950 -0.356 0.000 2.333 206 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 206 F C 1.922 177.571 175.800 -0.252 0.000 1.083 206 F CA 0.154 57.854 58.000 -0.500 0.000 1.395 206 F CB -0.865 37.908 39.000 -0.378 0.000 1.056 206 F HN -0.031 nan 8.300 nan 0.000 0.529 207 L N 0.999 122.251 121.223 0.048 0.000 1.965 207 L HA -0.307 4.032 4.340 -0.000 0.000 0.226 207 L C 2.076 178.944 176.870 -0.003 0.000 1.083 207 L CA 1.812 56.663 54.840 0.018 0.000 0.790 207 L CB -0.370 41.702 42.059 0.021 0.000 0.898 207 L HN 0.045 nan 8.230 nan 0.000 0.439 208 R N 0.523 121.020 120.500 -0.006 0.000 2.416 208 R HA 0.043 4.382 4.340 -0.000 0.000 0.207 208 R C -0.025 176.267 176.300 -0.014 0.000 1.220 208 R CA 0.394 56.492 56.100 -0.003 0.000 1.194 208 R CB -0.966 29.340 30.300 0.011 0.000 0.892 208 R HN 0.528 nan 8.270 nan 0.000 0.481 209 G N -0.671 108.111 108.800 -0.030 0.000 2.766 209 G HA2 0.482 4.441 3.960 -0.000 0.000 0.297 209 G HA3 0.482 4.441 3.960 -0.000 0.000 0.297 209 G C -1.171 173.723 174.900 -0.010 0.000 1.431 209 G CA -0.210 44.872 45.100 -0.029 0.000 1.042 209 G HN 0.250 nan 8.290 nan 0.000 0.542 210 A N 1.329 124.155 122.820 0.010 0.000 1.822 210 A HA 0.013 4.332 4.320 -0.000 0.000 0.430 210 A C 0.489 178.086 177.584 0.021 0.000 0.670 210 A CA 0.823 52.876 52.037 0.027 0.000 0.445 210 A CB -1.333 17.697 19.000 0.050 0.000 2.517 210 A HN 2.070 nan 8.150 nan 0.000 0.345 211 N N 1.439 120.149 118.700 0.017 0.000 3.178 211 N HA 0.786 5.526 4.740 -0.000 0.000 0.352 211 N C 0.540 176.055 175.510 0.008 0.000 1.423 211 N CA 0.439 53.494 53.050 0.009 0.000 0.698 211 N CB 0.161 38.651 38.487 0.006 0.000 1.400 211 N HN 1.915 nan 8.380 nan 0.000 0.586 212 T N 0.006 114.561 114.554 0.002 0.000 0.541 212 T HA -0.121 4.229 4.350 -0.000 0.000 0.774 212 T C -2.806 171.890 174.700 -0.007 0.000 0.992 212 T CA -0.208 61.892 62.100 -0.001 0.000 4.077 212 T CB -1.317 67.555 68.868 0.006 0.000 2.303 212 T HN 0.648 nan 8.240 nan 0.000 0.398 213 P HA 0.298 nan 4.420 nan 0.000 0.264 213 P C -0.466 176.818 177.300 -0.026 0.000 1.179 213 P CA 0.067 63.154 63.100 -0.023 0.000 0.763 213 P CB 0.298 31.986 31.700 -0.020 0.000 0.806 214 V N -0.368 119.514 119.914 -0.052 0.000 3.076 214 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 214 V C -1.203 174.799 176.094 -0.153 0.000 1.346 214 V CA -0.789 61.469 62.300 -0.070 0.000 1.056 214 V CB 2.399 34.188 31.823 -0.056 0.000 1.093 214 V HN 0.174 nan 8.190 nan 0.000 0.468 215 D N 0.430 120.674 120.400 -0.260 0.000 2.780 215 D HA 0.819 5.459 4.640 -0.000 0.000 0.242 215 D C -0.393 175.468 176.300 -0.731 0.000 1.135 215 D CA 0.282 53.958 54.000 -0.540 0.000 0.859 215 D CB 1.937 42.297 40.800 -0.734 0.000 1.530 215 D HN 1.138 nan 8.370 nan 0.000 0.493 216 A N 2.148 124.573 122.820 -0.658 0.000 2.294 216 A HA 0.791 5.111 4.320 -0.000 0.000 0.330 216 A C -1.177 176.061 177.584 -0.578 0.000 1.133 216 A CA -0.649 51.106 52.037 -0.470 0.000 0.836 216 A CB 1.052 19.889 19.000 -0.272 0.000 1.190 216 A HN 0.484 nan 8.150 nan 0.000 0.492 217 W N 0.688 121.977 121.300 -0.019 0.000 3.097 217 W HA 0.416 5.075 4.660 -0.000 0.000 0.335 217 W C -0.817 175.724 176.519 0.037 0.000 1.114 217 W CA -0.714 56.675 57.345 0.072 0.000 1.231 217 W CB 2.094 31.689 29.460 0.225 0.000 1.388 217 W HN 0.823 nan 8.180 nan 0.000 0.485 218 N N 2.415 121.305 118.700 0.318 0.000 2.732 218 N HA 0.146 4.886 4.740 -0.000 0.000 0.247 218 N C -1.541 174.112 175.510 0.239 0.000 1.305 218 N CA 0.059 53.237 53.050 0.213 0.000 0.762 218 N CB 0.656 39.201 38.487 0.097 0.000 1.361 218 N HN 0.131 nan 8.380 nan 0.000 0.545 219 D N 1.415 122.004 120.400 0.315 0.000 2.414 219 D HA 0.518 5.158 4.640 -0.000 0.000 0.241 219 D C -0.393 176.040 176.300 0.222 0.000 1.008 219 D CA -0.385 53.760 54.000 0.242 0.000 1.001 219 D CB 2.385 43.316 40.800 0.219 0.000 1.277 219 D HN 0.415 nan 8.370 nan 0.000 0.538 220 I N -0.175 120.497 120.570 0.170 0.000 2.644 220 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 220 I C -1.321 174.895 176.117 0.164 0.000 1.180 220 I CA -0.705 60.701 61.300 0.176 0.000 1.040 220 I CB 2.055 40.152 38.000 0.161 0.000 1.255 220 I HN 0.111 nan 8.210 nan 0.000 0.422 221 R N 6.413 127.011 120.500 0.164 0.000 2.393 221 R HA 0.336 4.676 4.340 -0.000 0.000 0.310 221 R C -2.067 174.372 176.300 0.233 0.000 0.968 221 R CA -0.541 55.648 56.100 0.149 0.000 0.867 221 R CB 1.313 31.637 30.300 0.040 0.000 1.124 221 R HN 0.702 nan 8.270 nan 0.000 0.450 222 W N 5.648 126.995 121.300 0.078 0.000 2.573 222 W HA 0.435 5.094 4.660 -0.000 0.000 0.326 222 W C -1.327 175.251 176.519 0.098 0.000 1.049 222 W CA -0.584 56.827 57.345 0.110 0.000 1.220 222 W CB 1.349 30.866 29.460 0.096 0.000 1.373 222 W HN 0.449 nan 8.180 nan 0.000 0.507 223 N N 4.508 122.678 118.700 -0.884 0.000 2.238 223 N HA 0.160 4.900 4.740 -0.000 0.000 0.302 223 N C -1.223 173.408 175.510 -1.465 0.000 1.072 223 N CA -0.903 51.582 53.050 -0.941 0.000 0.792 223 N CB 2.089 40.368 38.487 -0.347 0.000 1.425 223 N HN 0.567 nan 8.380 nan 0.000 0.478 224 K N 1.804 121.498 120.400 -1.177 0.000 2.369 224 K HA -0.210 4.110 4.320 -0.000 0.000 0.245 224 K C 0.313 176.697 176.600 -0.360 0.000 1.112 224 K CA 0.591 56.492 56.287 -0.644 0.000 1.179 224 K CB -0.348 32.019 32.500 -0.223 0.000 0.734 224 K HN 0.461 nan 8.250 nan 0.000 0.502 225 V N 0.717 120.686 119.914 0.091 0.000 0.652 225 V HA -0.388 3.732 4.120 -0.000 0.000 0.092 225 V C 0.223 176.664 176.094 0.579 0.000 1.294 225 V CA 1.691 64.198 62.300 0.344 0.000 3.220 225 V CB -1.563 30.254 31.823 -0.011 0.000 0.454 225 V HN 1.094 nan 8.190 nan 0.000 0.449 226 S N -0.057 115.817 115.700 0.289 0.000 2.801 226 S HA 0.789 5.259 4.470 -0.000 0.000 0.236 226 S C -0.494 174.284 174.600 0.297 0.000 0.852 226 S CA 0.512 58.978 58.200 0.443 0.000 1.089 226 S CB 0.940 64.459 63.200 0.531 0.000 1.376 226 S HN 2.157 nan 8.310 nan 0.000 0.470 227 A N 1.898 124.813 122.820 0.158 0.000 2.273 227 A HA 0.891 5.211 4.320 -0.000 0.000 0.315 227 A C -0.481 177.314 177.584 0.353 0.000 1.256 227 A CA -0.457 51.757 52.037 0.295 0.000 0.851 227 A CB 0.746 19.979 19.000 0.388 0.000 1.172 227 A HN 0.576 nan 8.150 nan 0.000 0.508 228 M N 1.909 121.806 119.600 0.494 0.000 2.530 228 M HA 0.604 5.084 4.480 -0.000 0.000 0.307 228 M C -1.231 175.388 176.300 0.532 0.000 1.161 228 M CA -0.718 54.854 55.300 0.455 0.000 0.903 228 M CB 2.489 35.340 32.600 0.418 0.000 1.711 228 M HN 0.559 nan 8.290 nan 0.000 0.451 229 L N 3.543 124.953 121.223 0.311 0.000 2.406 229 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 229 L C -1.129 175.887 176.870 0.243 0.000 0.980 229 L CA -0.295 54.690 54.840 0.241 0.000 0.831 229 L CB 1.266 43.225 42.059 -0.166 0.000 1.253 229 L HN 0.836 nan 8.230 nan 0.000 0.406 230 N N 3.507 122.408 118.700 0.335 0.000 2.502 230 N HA 0.519 5.258 4.740 -0.000 0.000 0.280 230 N C -1.395 174.336 175.510 0.368 0.000 1.223 230 N CA -0.453 52.783 53.050 0.311 0.000 0.966 230 N CB 1.043 39.701 38.487 0.284 0.000 1.203 230 N HN 0.429 nan 8.380 nan 0.000 0.565 231 F N 0.479 120.536 119.950 0.178 0.000 2.577 231 F HA 0.524 5.051 4.527 -0.000 0.000 0.344 231 F C -1.542 174.398 175.800 0.233 0.000 1.145 231 F CA -1.142 56.976 58.000 0.198 0.000 0.996 231 F CB 0.737 39.806 39.000 0.115 0.000 1.248 231 F HN 0.325 nan 8.300 nan 0.000 0.447 232 I N 5.767 126.296 120.570 -0.068 0.000 2.355 232 I HA 0.746 4.916 4.170 -0.000 0.000 0.288 232 I C -0.149 175.887 176.117 -0.135 0.000 0.999 232 I CA -0.492 60.781 61.300 -0.044 0.000 1.163 232 I CB 0.653 38.709 38.000 0.093 0.000 1.316 232 I HN 0.711 nan 8.210 nan 0.000 0.454 233 A N 5.549 128.278 122.820 -0.151 0.000 2.602 233 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 233 A C -1.664 176.043 177.584 0.204 0.000 1.114 233 A CA -0.648 51.444 52.037 0.093 0.000 0.683 233 A CB 2.373 21.311 19.000 -0.104 0.000 1.281 233 A HN 0.457 nan 8.150 nan 0.000 0.416 234 V N -0.844 119.292 119.914 0.370 0.000 3.000 234 V HA 0.851 4.971 4.120 -0.000 0.000 0.300 234 V C -0.980 175.325 176.094 0.351 0.000 1.251 234 V CA 0.466 62.913 62.300 0.245 0.000 0.972 234 V CB 1.735 33.568 31.823 0.018 0.000 1.065 234 V HN 2.584 nan 8.190 nan 0.000 0.431 235 A N 6.963 129.951 122.820 0.280 0.000 2.604 235 A HA 0.976 5.296 4.320 -0.000 0.000 0.295 235 A C -3.248 174.411 177.584 0.125 0.000 1.067 235 A CA -1.392 50.805 52.037 0.267 0.000 0.683 235 A CB 2.341 21.609 19.000 0.446 0.000 1.281 235 A HN 0.647 nan 8.150 nan 0.000 0.407 236 P HA 0.057 nan 4.420 nan 0.000 0.266 236 P C 0.402 177.730 177.300 0.047 0.000 1.195 236 P CA 0.782 63.914 63.100 0.052 0.000 0.768 236 P CB 0.446 32.178 31.700 0.054 0.000 0.838 237 E N 1.306 121.512 120.200 0.010 0.000 3.630 237 E HA -0.271 4.079 4.350 -0.000 0.000 0.441 237 E C 0.972 177.588 176.600 0.027 0.000 1.645 237 E CA 1.860 58.261 56.400 0.003 0.000 1.596 237 E CB -1.563 28.145 29.700 0.013 0.000 1.453 237 E HN 0.733 nan 8.360 nan 0.000 0.400 238 G N 0.383 109.213 108.800 0.051 0.000 2.338 238 G HA2 0.453 4.413 3.960 -0.000 0.000 0.295 238 G HA3 0.453 4.413 3.960 -0.000 0.000 0.295 238 G C -0.955 174.024 174.900 0.131 0.000 1.132 238 G CA 0.146 45.299 45.100 0.089 0.000 0.922 238 G HN 0.199 nan 8.290 nan 0.000 0.427 239 T N 3.639 118.327 114.554 0.224 0.000 3.193 239 T HA 0.365 4.715 4.350 -0.000 0.000 0.332 239 T C -2.837 172.027 174.700 0.272 0.000 1.208 239 T CA -0.678 61.558 62.100 0.227 0.000 1.080 239 T CB 2.317 71.325 68.868 0.234 0.000 1.180 239 T HN 0.237 nan 8.240 nan 0.000 0.469 240 P HA 0.081 nan 4.420 nan 0.000 0.261 240 P C 0.831 178.019 177.300 -0.187 0.000 1.183 240 P CA -0.197 62.900 63.100 -0.005 0.000 0.761 240 P CB 0.456 32.145 31.700 -0.017 0.000 0.785 241 K N 2.311 122.387 120.400 -0.540 0.000 2.442 241 K HA -0.222 4.098 4.320 -0.000 0.000 0.200 241 K C 0.831 177.135 176.600 -0.493 0.000 1.045 241 K CA 1.527 57.161 56.287 -1.087 0.000 0.937 241 K CB -0.149 31.489 32.500 -1.437 0.000 0.757 241 K HN 0.232 nan 8.250 nan 0.000 0.474 242 E N 1.156 121.170 120.200 -0.310 0.000 2.046 242 E HA -0.090 4.259 4.350 -0.000 0.000 0.190 242 E C 1.270 177.839 176.600 -0.052 0.000 0.982 242 E CA 1.037 57.327 56.400 -0.183 0.000 0.800 242 E CB 0.028 29.659 29.700 -0.115 0.000 0.756 242 E HN 0.354 nan 8.360 nan 0.000 0.449 243 Q N 0.600 120.395 119.800 -0.009 0.000 2.212 243 Q HA 0.195 4.535 4.340 -0.000 0.000 0.213 243 Q C -0.024 176.059 176.000 0.138 0.000 0.874 243 Q CA -0.037 55.813 55.803 0.078 0.000 0.965 243 Q CB 0.119 28.893 28.738 0.060 0.000 1.074 243 Q HN 0.182 nan 8.270 nan 0.000 0.473 244 S N -0.553 115.236 115.700 0.149 0.000 2.681 244 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 244 S C 0.445 175.303 174.600 0.430 0.000 1.209 244 S CA -0.760 57.602 58.200 0.271 0.000 0.988 244 S CB 1.276 64.646 63.200 0.284 0.000 1.006 244 S HN 0.117 nan 8.310 nan 0.000 0.558 245 I N 3.898 124.689 120.570 0.368 0.000 2.363 245 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 245 I C 0.626 177.031 176.117 0.481 0.000 1.075 245 I CA 0.275 61.742 61.300 0.279 0.000 1.333 245 I CB -1.155 36.879 38.000 0.055 0.000 1.415 245 I HN 0.845 nan 8.210 nan 0.000 0.502 246 H N 3.496 122.738 119.070 0.288 0.000 2.943 246 H HA 0.657 5.213 4.556 -0.000 0.000 0.323 246 H C -1.395 174.169 175.328 0.393 0.000 1.296 246 H CA -1.033 55.229 56.048 0.357 0.000 1.155 246 H CB 2.052 31.782 29.762 -0.053 0.000 1.882 246 H HN 0.340 nan 8.280 nan 0.000 0.553 247 S N 0.102 116.059 115.700 0.429 0.000 2.614 247 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 247 S C -1.287 173.492 174.600 0.297 0.000 1.161 247 S CA -0.821 57.565 58.200 0.311 0.000 0.969 247 S CB 0.968 64.392 63.200 0.373 0.000 1.059 247 S HN 0.621 nan 8.310 nan 0.000 0.482 248 R N 2.595 123.245 120.500 0.249 0.000 2.215 248 R HA 0.487 4.827 4.340 -0.000 0.000 0.336 248 R C 0.436 176.858 176.300 0.204 0.000 0.996 248 R CA -0.553 55.695 56.100 0.246 0.000 0.847 248 R CB 1.451 31.840 30.300 0.148 0.000 1.127 248 R HN 0.615 nan 8.270 nan 0.000 0.465 249 G N 1.765 110.732 108.800 0.278 0.000 2.325 249 G HA2 0.161 4.121 3.960 -0.000 0.000 0.298 249 G HA3 0.161 4.121 3.960 -0.000 0.000 0.298 249 G C -0.220 174.832 174.900 0.254 0.000 1.134 249 G CA -0.245 45.013 45.100 0.263 0.000 0.876 249 G HN 0.353 nan 8.290 nan 0.000 0.452 250 T N 3.115 117.729 114.554 0.100 0.000 2.761 250 T HA 0.290 4.640 4.350 -0.000 0.000 0.296 250 T C -0.381 174.287 174.700 -0.053 0.000 0.934 250 T CA 0.180 62.406 62.100 0.210 0.000 1.091 250 T CB 0.191 69.143 68.868 0.140 0.000 0.896 250 T HN 0.495 nan 8.240 nan 0.000 0.515 251 H N 3.895 123.234 119.070 0.448 0.000 2.917 251 H HA 0.357 4.913 4.556 -0.000 0.000 0.279 251 H C -0.631 174.930 175.328 0.389 0.000 1.211 251 H CA -0.310 56.034 56.048 0.493 0.000 1.534 251 H CB 0.577 30.584 29.762 0.408 0.000 1.581 251 H HN 0.468 nan 8.280 nan 0.000 0.510 252 I N 3.889 124.725 120.570 0.444 0.000 2.433 252 I HA 0.279 4.448 4.170 -0.000 0.000 0.292 252 I C -0.308 176.033 176.117 0.374 0.000 1.001 252 I CA -0.619 60.877 61.300 0.327 0.000 1.119 252 I CB 2.244 40.312 38.000 0.113 0.000 1.289 252 I HN 0.172 nan 8.210 nan 0.000 0.438 253 L N 5.495 126.889 121.223 0.286 0.000 2.329 253 L HA 0.627 4.967 4.340 -0.000 0.000 0.279 253 L C -0.432 176.630 176.870 0.321 0.000 1.014 253 L CA -0.356 54.636 54.840 0.255 0.000 0.814 253 L CB 2.063 44.235 42.059 0.187 0.000 1.257 253 L HN 0.506 nan 8.230 nan 0.000 0.424 254 T N 3.032 117.767 114.554 0.303 0.000 2.890 254 T HA 0.356 4.706 4.350 -0.000 0.000 0.295 254 T C -2.690 172.018 174.700 0.014 0.000 0.993 254 T CA -1.161 61.074 62.100 0.224 0.000 0.979 254 T CB 1.880 70.981 68.868 0.388 0.000 0.967 254 T HN 0.290 nan 8.240 nan 0.000 0.441 255 P HA 0.131 nan 4.420 nan 0.000 0.268 255 P C 0.399 177.526 177.300 -0.288 0.000 1.205 255 P CA 0.082 63.023 63.100 -0.264 0.000 0.771 255 P CB 1.691 33.154 31.700 -0.394 0.000 0.858 256 E N 2.054 122.130 120.200 -0.206 0.000 2.121 256 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 256 E C 0.456 177.004 176.600 -0.087 0.000 0.940 256 E CA 0.684 56.975 56.400 -0.182 0.000 0.884 256 E CB 0.348 29.873 29.700 -0.292 0.000 0.874 256 E HN 0.608 nan 8.360 nan 0.000 0.471 257 T N -1.976 112.607 114.554 0.049 0.000 2.807 257 T HA 0.256 4.606 4.350 -0.000 0.000 0.277 257 T C 0.716 175.634 174.700 0.362 0.000 1.006 257 T CA -0.511 61.713 62.100 0.207 0.000 1.006 257 T CB 1.292 70.237 68.868 0.128 0.000 1.274 257 T HN -0.022 nan 8.240 nan 0.000 0.569 258 E N 0.303 120.690 120.200 0.312 0.000 2.204 258 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 258 E C 1.491 178.176 176.600 0.143 0.000 0.989 258 E CA 1.354 57.863 56.400 0.182 0.000 0.824 258 E CB -0.592 29.101 29.700 -0.011 0.000 0.756 258 E HN 0.759 nan 8.360 nan 0.000 0.477 259 A N -0.302 122.583 122.820 0.109 0.000 2.594 259 A HA 0.436 4.756 4.320 -0.000 0.000 0.287 259 A C -0.056 177.557 177.584 0.048 0.000 1.227 259 A CA 0.231 52.309 52.037 0.069 0.000 0.952 259 A CB 0.024 19.052 19.000 0.046 0.000 1.161 259 A HN 0.164 nan 8.150 nan 0.000 0.524 260 S N -1.137 114.592 115.700 0.049 0.000 2.570 260 S HA 0.730 5.200 4.470 -0.000 0.000 0.270 260 S C -0.606 173.930 174.600 -0.106 0.000 1.149 260 S CA -0.256 57.909 58.200 -0.058 0.000 0.837 260 S CB 1.255 64.446 63.200 -0.015 0.000 1.124 260 S HN 1.353 nan 8.310 nan 0.000 0.465 261 C N 0.103 119.236 119.300 -0.278 0.000 3.288 261 C HA 0.778 5.237 4.460 -0.000 0.000 0.318 261 C C -1.050 173.719 174.990 -0.369 0.000 1.356 261 C CA -0.781 58.088 59.018 -0.248 0.000 1.359 261 C CB 0.578 28.320 27.740 0.003 0.000 1.688 261 C HN 1.028 nan 8.230 nan 0.000 0.467 262 H N 0.125 119.193 119.070 -0.003 0.000 2.467 262 H HA 0.432 4.988 4.556 -0.000 0.000 0.331 262 H C -1.484 173.762 175.328 -0.137 0.000 1.120 262 H CA 0.111 56.119 56.048 -0.066 0.000 1.270 262 H CB 1.485 31.279 29.762 0.055 0.000 1.466 262 H HN 0.852 nan 8.280 nan 0.000 0.504 263 Y N 3.013 123.085 120.300 -0.380 0.000 2.332 263 Y HA 0.259 4.809 4.550 -0.000 0.000 0.326 263 Y C -1.420 174.340 175.900 -0.234 0.000 0.978 263 Y CA -0.955 57.081 58.100 -0.107 0.000 1.205 263 Y CB 0.707 39.313 38.460 0.243 0.000 1.131 263 Y HN 0.402 nan 8.280 nan 0.000 0.462 264 F N 7.583 127.890 119.950 0.595 0.000 2.411 264 F HA 0.438 4.964 4.527 -0.001 0.000 0.352 264 F C -0.575 175.385 175.800 0.267 0.000 1.123 264 F CA -0.899 57.241 58.000 0.232 0.000 1.044 264 F CB 0.800 39.825 39.000 0.041 0.000 1.135 264 F HN 0.352 nan 8.300 nan 0.000 0.461 265 F N 0.319 120.357 119.950 0.146 0.000 2.620 265 F HA 1.042 5.569 4.527 -0.000 0.000 0.320 265 F C -0.337 175.433 175.800 -0.051 0.000 1.069 265 F CA -1.541 56.432 58.000 -0.046 0.000 0.953 265 F CB 1.782 40.626 39.000 -0.260 0.000 1.322 265 F HN 0.656 nan 8.300 nan 0.000 0.479 266 G N -0.131 108.713 108.800 0.073 0.000 2.523 266 G HA2 0.488 4.447 3.960 -0.000 0.000 0.291 266 G HA3 0.488 4.447 3.960 -0.000 0.000 0.291 266 G C -2.232 172.709 174.900 0.068 0.000 1.450 266 G CA -0.635 44.497 45.100 0.052 0.000 0.790 266 G HN 0.964 nan 8.290 nan 0.000 0.496 267 S N -0.667 115.079 115.700 0.075 0.000 2.532 267 S HA 0.738 5.208 4.470 -0.000 0.000 0.299 267 S C -0.573 174.049 174.600 0.037 0.000 1.105 267 S CA -0.408 57.840 58.200 0.079 0.000 1.018 267 S CB 1.604 64.858 63.200 0.090 0.000 1.021 267 S HN 0.856 nan 8.310 nan 0.000 0.483 268 S N 4.410 120.133 115.700 0.039 0.000 2.622 268 S HA 0.420 4.889 4.470 -0.000 0.000 0.283 268 S C -0.133 174.532 174.600 0.108 0.000 1.197 268 S CA -0.903 57.307 58.200 0.018 0.000 1.146 268 S CB 0.385 63.515 63.200 -0.117 0.000 1.007 268 S HN 0.822 nan 8.310 nan 0.000 0.478 269 R N 1.783 122.277 120.500 -0.010 0.000 2.643 269 R HA 0.548 4.888 4.340 -0.000 0.000 0.272 269 R C 0.079 176.205 176.300 -0.289 0.000 0.995 269 R CA -0.845 55.101 56.100 -0.257 0.000 1.032 269 R CB 0.444 30.184 30.300 -0.933 0.000 1.126 269 R HN 0.389 nan 8.270 nan 0.000 0.505 270 N N 1.220 119.648 118.700 -0.453 0.000 2.234 270 N HA 0.081 4.820 4.740 -0.000 0.000 0.227 270 N C -0.965 174.403 175.510 -0.236 0.000 1.151 270 N CA -0.484 52.273 53.050 -0.489 0.000 0.865 270 N CB 0.084 38.147 38.487 -0.708 0.000 1.066 270 N HN 0.572 nan 8.380 nan 0.000 0.515 271 F N -3.505 116.292 119.950 -0.254 0.000 2.588 271 F HA 0.728 5.255 4.527 -0.000 0.000 0.310 271 F C 0.958 176.664 175.800 -0.158 0.000 1.082 271 F CA -0.887 56.988 58.000 -0.209 0.000 0.929 271 F CB 1.274 40.108 39.000 -0.276 0.000 1.254 271 F HN -0.079 nan 8.300 nan 0.000 0.455 272 G N 2.147 110.990 108.800 0.071 0.000 2.296 272 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.282 272 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.282 272 G C 0.827 175.670 174.900 -0.096 0.000 1.014 272 G CA 0.776 45.885 45.100 0.015 0.000 0.812 272 G HN 0.889 nan 8.290 nan 0.000 0.508 273 I N -0.430 120.061 120.570 -0.131 0.000 2.181 273 I HA -0.156 4.014 4.170 -0.000 0.000 0.247 273 I C 1.139 177.208 176.117 -0.080 0.000 1.081 273 I CA 1.717 62.937 61.300 -0.133 0.000 1.340 273 I CB -0.123 37.807 38.000 -0.116 0.000 1.036 273 I HN 0.122 nan 8.210 nan 0.000 0.417 274 D N 1.172 121.541 120.400 -0.051 0.000 2.970 274 D HA 0.152 4.792 4.640 -0.000 0.000 0.282 274 D C -0.695 175.592 176.300 -0.021 0.000 1.291 274 D CA 0.207 54.188 54.000 -0.032 0.000 0.967 274 D CB 0.179 40.965 40.800 -0.023 0.000 1.017 274 D HN 0.151 nan 8.370 nan 0.000 0.512 275 D N 0.443 120.828 120.400 -0.025 0.000 2.386 275 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 275 D C -1.998 174.297 176.300 -0.008 0.000 1.336 275 D CA -1.855 52.140 54.000 -0.009 0.000 0.976 275 D CB 2.093 42.895 40.800 0.003 0.000 1.257 275 D HN -0.141 nan 8.370 nan 0.000 0.570 276 P HA -0.144 nan 4.420 nan 0.000 0.217 276 P C 1.191 178.498 177.300 0.011 0.000 1.148 276 P CA 0.792 63.894 63.100 0.003 0.000 0.828 276 P CB 0.459 32.162 31.700 0.005 0.000 0.783 277 E N -0.530 119.679 120.200 0.016 0.000 2.035 277 E HA -0.225 4.124 4.350 -0.000 0.000 0.204 277 E C 1.949 178.568 176.600 0.032 0.000 1.025 277 E CA 1.566 57.981 56.400 0.026 0.000 0.835 277 E CB -0.928 28.790 29.700 0.031 0.000 0.764 277 E HN 0.349 nan 8.360 nan 0.000 0.457 278 M N 0.785 120.405 119.600 0.034 0.000 2.267 278 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 278 M C 1.677 177.995 176.300 0.029 0.000 1.063 278 M CA 1.092 56.416 55.300 0.041 0.000 1.090 278 M CB -0.264 32.358 32.600 0.036 0.000 1.392 278 M HN -0.049 nan 8.290 nan 0.000 0.422 279 D N 0.502 120.910 120.400 0.014 0.000 2.106 279 D HA -0.138 4.502 4.640 -0.000 0.000 0.191 279 D C 2.044 178.370 176.300 0.042 0.000 0.997 279 D CA 1.809 55.820 54.000 0.018 0.000 0.834 279 D CB -0.752 40.054 40.800 0.010 0.000 0.956 279 D HN 0.444 nan 8.370 nan 0.000 0.448 280 G N 0.598 109.423 108.800 0.042 0.000 2.469 280 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 280 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 280 G C 1.751 176.690 174.900 0.064 0.000 1.150 280 G CA 1.025 46.156 45.100 0.052 0.000 0.763 280 G HN 0.336 nan 8.290 nan 0.000 0.561 281 V N 0.469 120.419 119.914 0.061 0.000 2.488 281 V HA 0.138 4.257 4.120 -0.000 0.000 0.246 281 V C 2.580 178.719 176.094 0.076 0.000 1.046 281 V CA 1.106 63.444 62.300 0.064 0.000 1.053 281 V CB -0.130 31.732 31.823 0.064 0.000 0.679 281 V HN 0.369 nan 8.190 nan 0.000 0.458 282 L N -0.104 121.168 121.223 0.082 0.000 2.610 282 L HA 0.104 4.443 4.340 -0.000 0.000 0.232 282 L C 2.365 179.317 176.870 0.137 0.000 1.149 282 L CA 0.869 55.767 54.840 0.097 0.000 0.872 282 L CB -0.350 41.750 42.059 0.068 0.000 0.992 282 L HN 0.241 nan 8.230 nan 0.000 0.447 283 R N -0.778 119.806 120.500 0.141 0.000 2.437 283 R HA 0.111 4.451 4.340 -0.000 0.000 0.257 283 R C 0.741 177.205 176.300 0.273 0.000 0.927 283 R CA -0.089 56.137 56.100 0.210 0.000 1.078 283 R CB 0.679 31.058 30.300 0.132 0.000 1.161 283 R HN 0.065 nan 8.270 nan 0.000 0.529 284 S N 0.532 116.331 115.700 0.165 0.000 2.505 284 S HA -0.042 4.427 4.470 -0.000 0.000 0.276 284 S C 0.902 175.508 174.600 0.009 0.000 1.274 284 S CA -0.737 57.536 58.200 0.123 0.000 1.053 284 S CB 0.479 63.714 63.200 0.059 0.000 0.919 284 S HN 0.495 nan 8.310 nan 0.000 0.490 285 W N 5.093 126.305 121.300 -0.145 0.000 2.335 285 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 285 W C 1.343 177.632 176.519 -0.382 0.000 1.213 285 W CA 1.732 58.806 57.345 -0.452 0.000 1.274 285 W CB -0.347 28.989 29.460 -0.207 0.000 1.148 285 W HN 0.848 nan 8.180 nan 0.000 0.498 286 Q N 0.118 119.779 119.800 -0.232 0.000 2.119 286 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 286 Q C 2.501 178.336 176.000 -0.276 0.000 0.972 286 Q CA 1.712 57.344 55.803 -0.285 0.000 0.847 286 Q CB -0.473 28.237 28.738 -0.047 0.000 0.903 286 Q HN 0.307 nan 8.270 nan 0.000 0.433 287 A N 0.243 122.953 122.820 -0.184 0.000 2.016 287 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 287 A C 1.889 179.384 177.584 -0.147 0.000 1.162 287 A CA 1.289 53.252 52.037 -0.123 0.000 0.662 287 A CB 0.011 18.986 19.000 -0.042 0.000 0.812 287 A HN 0.198 nan 8.150 nan 0.000 0.450 288 Q N -1.821 117.826 119.800 -0.256 0.000 2.431 288 Q HA 0.432 4.772 4.340 -0.000 0.000 0.244 288 Q C 1.608 177.430 176.000 -0.298 0.000 0.880 288 Q CA 1.286 56.970 55.803 -0.198 0.000 0.954 288 Q CB 0.044 28.717 28.738 -0.110 0.000 1.105 288 Q HN 0.408 nan 8.270 nan 0.000 0.558 289 A N -0.556 121.789 122.820 -0.791 0.000 1.970 289 A HA 0.526 4.846 4.320 -0.000 0.000 0.204 289 A C -0.206 176.948 177.584 -0.717 0.000 1.325 289 A CA 0.424 51.913 52.037 -0.913 0.000 0.767 289 A CB 0.591 18.352 19.000 -2.065 0.000 0.949 289 A HN 0.263 nan 8.150 nan 0.000 0.481 290 L N 0.081 120.714 121.223 -0.983 0.000 2.795 290 L HA 0.411 4.750 4.340 -0.000 0.000 0.260 290 L C -1.183 175.417 176.870 -0.451 0.000 0.935 290 L CA -0.432 54.065 54.840 -0.572 0.000 0.985 290 L CB 1.557 43.339 42.059 -0.461 0.000 1.433 290 L HN 0.072 nan 8.230 nan 0.000 0.447 291 V N 4.119 123.893 119.914 -0.233 0.000 2.811 291 V HA 0.147 4.267 4.120 -0.000 0.000 0.302 291 V C 1.728 177.797 176.094 -0.042 0.000 1.063 291 V CA 0.010 62.231 62.300 -0.131 0.000 1.088 291 V CB 0.899 32.668 31.823 -0.089 0.000 0.982 291 V HN 0.933 nan 8.190 nan 0.000 0.485 292 K N 2.037 122.447 120.400 0.016 0.000 2.107 292 K HA -0.280 4.039 4.320 -0.000 0.000 0.211 292 K C 1.764 178.389 176.600 0.041 0.000 1.049 292 K CA 2.447 58.773 56.287 0.066 0.000 0.927 292 K CB 0.040 32.577 32.500 0.061 0.000 0.714 292 K HN 0.816 nan 8.250 nan 0.000 0.452 293 E N 0.826 121.034 120.200 0.012 0.000 2.110 293 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 293 E C 1.654 178.258 176.600 0.006 0.000 0.988 293 E CA 1.513 57.916 56.400 0.005 0.000 0.804 293 E CB -0.089 29.606 29.700 -0.010 0.000 0.745 293 E HN 0.396 nan 8.360 nan 0.000 0.458 294 D N -0.213 120.185 120.400 -0.003 0.000 2.234 294 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 294 D C 1.691 178.008 176.300 0.028 0.000 0.962 294 D CA 0.575 54.575 54.000 0.000 0.000 0.855 294 D CB -0.010 40.776 40.800 -0.024 0.000 0.951 294 D HN 0.125 nan 8.370 nan 0.000 0.500 295 K N 1.218 121.651 120.400 0.055 0.000 2.148 295 K HA -0.081 4.238 4.320 -0.000 0.000 0.204 295 K C 1.895 178.537 176.600 0.070 0.000 1.050 295 K CA 0.565 56.913 56.287 0.102 0.000 0.942 295 K CB 0.198 32.808 32.500 0.183 0.000 0.724 295 K HN -0.100 nan 8.250 nan 0.000 0.446 296 V N 0.810 120.755 119.914 0.051 0.000 2.490 296 V HA -0.204 3.915 4.120 -0.000 0.000 0.250 296 V C 2.261 178.370 176.094 0.025 0.000 1.061 296 V CA 1.277 63.599 62.300 0.035 0.000 1.064 296 V CB -0.030 31.808 31.823 0.025 0.000 0.670 296 V HN 0.142 nan 8.190 nan 0.000 0.461 297 V N 0.603 120.531 119.914 0.022 0.000 2.283 297 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 297 V C 2.568 178.671 176.094 0.015 0.000 1.039 297 V CA 2.039 64.348 62.300 0.014 0.000 1.016 297 V CB -0.468 31.361 31.823 0.011 0.000 0.650 297 V HN 0.537 nan 8.190 nan 0.000 0.449 298 V N -0.998 118.929 119.914 0.022 0.000 2.407 298 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 298 V C 2.100 178.204 176.094 0.018 0.000 1.055 298 V CA 2.090 64.401 62.300 0.018 0.000 1.049 298 V CB -0.964 30.873 31.823 0.024 0.000 0.662 298 V HN 0.628 nan 8.190 nan 0.000 0.455 299 E N 1.283 121.499 120.200 0.026 0.000 2.152 299 E HA -0.001 4.348 4.350 -0.000 0.000 0.192 299 E C 2.375 178.986 176.600 0.017 0.000 0.983 299 E CA 1.149 57.562 56.400 0.023 0.000 0.818 299 E CB -0.299 29.419 29.700 0.031 0.000 0.758 299 E HN 0.726 nan 8.360 nan 0.000 0.467 300 A N 1.355 124.184 122.820 0.014 0.000 1.929 300 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 300 A C 2.160 179.747 177.584 0.004 0.000 1.176 300 A CA 0.780 52.821 52.037 0.007 0.000 0.628 300 A CB -0.455 18.547 19.000 0.003 0.000 0.816 300 A HN 0.104 nan 8.150 nan 0.000 0.444 301 I N -0.603 119.969 120.570 0.004 0.000 2.226 301 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 301 I C 2.521 178.642 176.117 0.006 0.000 1.100 301 I CA 1.738 63.039 61.300 0.002 0.000 1.374 301 I CB -0.243 37.755 38.000 -0.002 0.000 1.057 301 I HN 0.364 nan 8.210 nan 0.000 0.413 302 E N 1.458 121.663 120.200 0.008 0.000 2.118 302 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 302 E C 2.183 178.793 176.600 0.017 0.000 0.992 302 E CA 1.448 57.854 56.400 0.011 0.000 0.804 302 E CB -0.064 29.643 29.700 0.013 0.000 0.741 302 E HN 0.285 nan 8.360 nan 0.000 0.458 303 R N -0.495 120.015 120.500 0.017 0.000 2.235 303 R HA 0.055 4.395 4.340 -0.000 0.000 0.213 303 R C 1.821 178.137 176.300 0.027 0.000 1.059 303 R CA 0.882 56.994 56.100 0.020 0.000 0.997 303 R CB -0.021 30.287 30.300 0.014 0.000 0.884 303 R HN 0.059 nan 8.270 nan 0.000 0.462 304 R N -0.179 120.336 120.500 0.026 0.000 2.334 304 R HA 0.107 4.447 4.340 -0.000 0.000 0.216 304 R C 1.907 178.254 176.300 0.078 0.000 0.905 304 R CA -0.078 56.049 56.100 0.044 0.000 1.064 304 R CB 0.124 30.432 30.300 0.014 0.000 1.046 304 R HN 0.080 nan 8.270 nan 0.000 0.508 305 R N 1.108 121.638 120.500 0.050 0.000 2.081 305 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 305 R C 1.944 178.273 176.300 0.048 0.000 1.131 305 R CA 1.689 57.812 56.100 0.040 0.000 0.960 305 R CB -0.182 30.128 30.300 0.017 0.000 0.856 305 R HN 0.207 nan 8.270 nan 0.000 0.436 306 A N 0.167 123.020 122.820 0.054 0.000 1.883 306 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 306 A C 2.057 179.673 177.584 0.055 0.000 1.186 306 A CA 1.579 53.642 52.037 0.044 0.000 0.624 306 A CB -0.986 18.043 19.000 0.048 0.000 0.822 306 A HN 0.640 nan 8.150 nan 0.000 0.444 307 Y N 0.784 121.079 120.300 -0.009 0.000 2.163 307 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 307 Y C 2.569 178.462 175.900 -0.011 0.000 1.136 307 Y CA 2.336 60.431 58.100 -0.009 0.000 1.147 307 Y CB -0.214 38.242 38.460 -0.007 0.000 0.987 307 Y HN 0.219 nan 8.280 nan 0.000 0.509 308 V N -1.542 118.476 119.914 0.174 0.000 2.407 308 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 308 V C 1.762 177.839 176.094 -0.027 0.000 1.055 308 V CA 2.242 64.594 62.300 0.086 0.000 1.049 308 V CB -0.762 31.113 31.823 0.087 0.000 0.662 308 V HN 0.479 nan 8.190 nan 0.000 0.455 309 E N 1.195 121.377 120.200 -0.030 0.000 2.072 309 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 309 E C 2.473 179.021 176.600 -0.086 0.000 0.982 309 E CA 1.202 57.573 56.400 -0.048 0.000 0.803 309 E CB -0.419 29.262 29.700 -0.033 0.000 0.755 309 E HN 0.709 nan 8.360 nan 0.000 0.453 310 A N 2.005 124.751 122.820 -0.123 0.000 1.883 310 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 310 A C 1.398 178.866 177.584 -0.194 0.000 1.186 310 A CA 1.140 53.083 52.037 -0.157 0.000 0.624 310 A CB -0.378 18.503 19.000 -0.197 0.000 0.822 310 A HN 0.147 nan 8.150 nan 0.000 0.444 311 N N -1.468 117.061 118.700 -0.284 0.000 2.418 311 N HA 0.345 5.085 4.740 -0.000 0.000 0.283 311 N C 0.559 175.993 175.510 -0.127 0.000 1.267 311 N CA 0.541 53.448 53.050 -0.240 0.000 0.975 311 N CB 0.346 38.618 38.487 -0.359 0.000 1.167 311 N HN 0.190 nan 8.380 nan 0.000 0.581 312 G N 0.211 108.962 108.800 -0.081 0.000 3.959 312 G HA2 0.287 4.247 3.960 -0.000 0.000 0.298 312 G HA3 0.287 4.247 3.960 -0.000 0.000 0.298 312 G C 0.342 175.225 174.900 -0.027 0.000 1.211 312 G CA -0.256 44.815 45.100 -0.049 0.000 1.001 312 G HN 0.392 nan 8.290 nan 0.000 0.561 313 I N 1.059 121.618 120.570 -0.018 0.000 2.533 313 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 313 I C 0.474 176.593 176.117 0.002 0.000 1.109 313 I CA 0.160 61.466 61.300 0.010 0.000 1.412 313 I CB 0.598 38.630 38.000 0.052 0.000 1.396 313 I HN 0.065 nan 8.210 nan 0.000 0.543 314 R N 6.541 127.040 120.500 -0.001 0.000 2.803 314 R HA 0.548 4.888 4.340 -0.000 0.000 0.276 314 R C -2.298 173.997 176.300 -0.008 0.000 0.978 314 R CA -1.691 54.404 56.100 -0.008 0.000 0.939 314 R CB 1.144 31.436 30.300 -0.014 0.000 1.179 314 R HN 0.470 nan 8.270 nan 0.000 0.472 315 P HA 0.168 nan 4.420 nan 0.000 0.272 315 P C -1.275 176.013 177.300 -0.020 0.000 1.223 315 P CA -0.442 62.648 63.100 -0.017 0.000 0.784 315 P CB 1.022 32.706 31.700 -0.026 0.000 0.923 316 A N 4.250 127.058 122.820 -0.019 0.000 2.256 316 A HA 0.498 4.817 4.320 -0.000 0.000 0.317 316 A C 0.410 177.978 177.584 -0.028 0.000 1.318 316 A CA -0.738 51.287 52.037 -0.021 0.000 0.894 316 A CB 0.101 19.091 19.000 -0.016 0.000 1.165 316 A HN 0.432 nan 8.150 nan 0.000 0.525 317 M N 2.408 121.989 119.600 -0.032 0.000 2.242 317 M HA 0.363 4.843 4.480 -0.000 0.000 0.344 317 M C -0.106 176.170 176.300 -0.039 0.000 1.140 317 M CA 0.363 55.639 55.300 -0.039 0.000 1.160 317 M CB 0.199 32.774 32.600 -0.041 0.000 1.491 317 M HN 0.557 nan 8.290 nan 0.000 0.459 318 L N 0.652 121.846 121.223 -0.049 0.000 2.299 318 L HA 0.403 4.742 4.340 -0.000 0.000 0.268 318 L C 1.437 178.276 176.870 -0.053 0.000 1.012 318 L CA -0.486 54.324 54.840 -0.050 0.000 0.816 318 L CB 1.495 43.517 42.059 -0.062 0.000 1.355 318 L HN 0.852 nan 8.230 nan 0.000 0.457 319 S N -1.368 114.302 115.700 -0.050 0.000 2.500 319 S HA -0.135 4.334 4.470 -0.000 0.000 0.239 319 S C 1.359 175.925 174.600 -0.057 0.000 0.989 319 S CA 0.750 58.922 58.200 -0.046 0.000 0.951 319 S CB -0.850 62.327 63.200 -0.038 0.000 0.759 319 S HN 0.795 nan 8.310 nan 0.000 0.523 320 C N -0.388 118.864 119.300 -0.080 0.000 2.791 320 C HA 0.418 4.878 4.460 -0.000 0.000 0.270 320 C C 1.239 176.175 174.990 -0.090 0.000 1.257 320 C CA -0.595 58.364 59.018 -0.097 0.000 1.699 320 C CB -0.807 26.834 27.740 -0.165 0.000 1.904 320 C HN 0.336 nan 8.230 nan 0.000 0.603 321 D N 1.368 121.721 120.400 -0.078 0.000 2.339 321 D HA -0.030 4.609 4.640 -0.000 0.000 0.217 321 D C 1.922 178.181 176.300 -0.067 0.000 1.050 321 D CA 0.321 54.276 54.000 -0.075 0.000 0.856 321 D CB -0.156 40.602 40.800 -0.070 0.000 0.922 321 D HN 0.690 nan 8.370 nan 0.000 0.518 322 E N 1.445 121.611 120.200 -0.057 0.000 2.033 322 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 322 E C 1.970 178.533 176.600 -0.062 0.000 1.011 322 E CA 1.361 57.730 56.400 -0.051 0.000 0.815 322 E CB 0.132 29.810 29.700 -0.037 0.000 0.755 322 E HN 0.172 nan 8.360 nan 0.000 0.451 323 A N 1.036 123.822 122.820 -0.057 0.000 1.908 323 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 323 A C 2.376 179.889 177.584 -0.117 0.000 1.181 323 A CA 2.121 54.117 52.037 -0.068 0.000 0.627 323 A CB -0.800 18.178 19.000 -0.036 0.000 0.818 323 A HN 0.433 nan 8.150 nan 0.000 0.445 324 A N -0.623 122.132 122.820 -0.108 0.000 1.902 324 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 324 A C 2.231 179.722 177.584 -0.154 0.000 1.181 324 A CA 1.839 53.795 52.037 -0.135 0.000 0.623 324 A CB -0.948 17.991 19.000 -0.102 0.000 0.818 324 A HN 0.416 nan 8.150 nan 0.000 0.443 325 V N -0.131 119.712 119.914 -0.119 0.000 2.343 325 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 325 V C 2.638 178.655 176.094 -0.129 0.000 1.051 325 V CA 2.213 64.448 62.300 -0.108 0.000 1.036 325 V CB -0.814 30.962 31.823 -0.078 0.000 0.654 325 V HN 0.513 nan 8.190 nan 0.000 0.451 326 R N -0.508 119.911 120.500 -0.136 0.000 2.073 326 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 326 R C 2.298 178.445 176.300 -0.256 0.000 1.134 326 R CA 1.438 57.450 56.100 -0.147 0.000 0.952 326 R CB -0.567 29.666 30.300 -0.112 0.000 0.850 326 R HN 0.381 nan 8.270 nan 0.000 0.433 327 V N 0.289 119.966 119.914 -0.394 0.000 2.295 327 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 327 V C 2.397 178.188 176.094 -0.504 0.000 1.049 327 V CA 2.117 63.961 62.300 -0.761 0.000 1.024 327 V CB -0.465 30.783 31.823 -0.958 0.000 0.648 327 V HN 0.386 nan 8.190 nan 0.000 0.447 328 S N -0.521 114.997 115.700 -0.304 0.000 2.383 328 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 328 S C 2.140 176.668 174.600 -0.120 0.000 1.030 328 S CA 1.796 59.888 58.200 -0.181 0.000 1.002 328 S CB -0.257 62.858 63.200 -0.140 0.000 0.829 328 S HN 0.587 nan 8.310 nan 0.000 0.467 329 R N 0.212 120.641 120.500 -0.119 0.000 2.148 329 R HA 0.076 4.416 4.340 -0.000 0.000 0.223 329 R C 2.272 178.551 176.300 -0.035 0.000 1.088 329 R CA 1.102 57.163 56.100 -0.064 0.000 0.985 329 R CB -0.107 30.159 30.300 -0.057 0.000 0.880 329 R HN 0.370 nan 8.270 nan 0.000 0.451 330 E N 0.789 120.948 120.200 -0.068 0.000 2.107 330 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 330 E C 1.984 178.652 176.600 0.113 0.000 0.982 330 E CA 0.907 57.325 56.400 0.030 0.000 0.809 330 E CB -0.003 29.716 29.700 0.031 0.000 0.756 330 E HN 0.360 nan 8.360 nan 0.000 0.459 331 I N 0.978 121.599 120.570 0.084 0.000 2.252 331 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 331 I C 2.600 178.793 176.117 0.127 0.000 1.102 331 I CA 1.114 62.521 61.300 0.179 0.000 1.385 331 I CB -0.218 37.888 38.000 0.177 0.000 1.064 331 I HN 0.126 nan 8.210 nan 0.000 0.414 332 E N 1.579 121.817 120.200 0.063 0.000 2.118 332 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 332 E C 2.106 178.740 176.600 0.058 0.000 0.992 332 E CA 1.341 57.770 56.400 0.048 0.000 0.804 332 E CB 0.119 29.827 29.700 0.013 0.000 0.741 332 E HN 0.407 nan 8.360 nan 0.000 0.458 333 K N 0.152 120.589 120.400 0.061 0.000 2.097 333 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 333 K C 2.287 178.937 176.600 0.082 0.000 1.050 333 K CA 1.076 57.402 56.287 0.064 0.000 0.938 333 K CB -0.087 32.451 32.500 0.064 0.000 0.718 333 K HN 0.229 nan 8.250 nan 0.000 0.442 334 L N 1.101 122.391 121.223 0.112 0.000 2.083 334 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 334 L C 2.169 179.102 176.870 0.106 0.000 1.083 334 L CA 1.332 56.244 54.840 0.120 0.000 0.752 334 L CB -0.454 41.700 42.059 0.158 0.000 0.899 334 L HN 0.247 nan 8.230 nan 0.000 0.433 335 E N -0.074 120.191 120.200 0.107 0.000 2.077 335 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 335 E C 2.215 178.854 176.600 0.065 0.000 0.989 335 E CA 1.108 57.563 56.400 0.092 0.000 0.800 335 E CB -0.121 29.630 29.700 0.086 0.000 0.746 335 E HN 0.580 nan 8.360 nan 0.000 0.452 336 Q N 0.617 120.451 119.800 0.056 0.000 2.084 336 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 336 Q C 2.430 178.458 176.000 0.046 0.000 0.978 336 Q CA 0.967 56.796 55.803 0.043 0.000 0.844 336 Q CB -0.150 28.610 28.738 0.037 0.000 0.898 336 Q HN 0.298 nan 8.270 nan 0.000 0.426 337 L N 0.730 121.987 121.223 0.056 0.000 1.970 337 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 337 L C 2.363 179.267 176.870 0.056 0.000 1.071 337 L CA 1.507 56.380 54.840 0.056 0.000 0.751 337 L CB -0.550 41.550 42.059 0.067 0.000 0.889 337 L HN 0.282 nan 8.230 nan 0.000 0.432 338 E N -0.044 120.194 120.200 0.063 0.000 2.058 338 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 338 E C 2.271 178.901 176.600 0.050 0.000 0.997 338 E CA 1.259 57.695 56.400 0.061 0.000 0.801 338 E CB -0.172 29.568 29.700 0.066 0.000 0.746 338 E HN 0.505 nan 8.360 nan 0.000 0.450 339 A N 1.393 124.240 122.820 0.044 0.000 1.908 339 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 339 A C 2.393 179.995 177.584 0.030 0.000 1.181 339 A CA 1.796 53.853 52.037 0.033 0.000 0.627 339 A CB -0.694 18.322 19.000 0.027 0.000 0.818 339 A HN 0.318 nan 8.150 nan 0.000 0.445 340 A N -0.606 122.233 122.820 0.032 0.000 1.978 340 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 340 A C 2.137 179.739 177.584 0.029 0.000 1.170 340 A CA 2.122 54.176 52.037 0.028 0.000 0.636 340 A CB -0.439 18.579 19.000 0.030 0.000 0.810 340 A HN 0.454 nan 8.150 nan 0.000 0.448 341 R N 0.108 120.629 120.500 0.035 0.000 2.082 341 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 341 R C 1.231 177.549 176.300 0.030 0.000 1.136 341 R CA 1.756 57.877 56.100 0.035 0.000 0.935 341 R CB -0.817 29.509 30.300 0.043 0.000 0.842 341 R HN 0.674 nan 8.270 nan 0.000 0.430 342 L N 0.000 121.241 121.223 0.029 0.000 2.949 342 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 342 L CA 0.000 54.855 54.840 0.024 0.000 0.813 342 L CB 0.000 42.074 42.059 0.026 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502