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 2qns_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRQEAEQLKN QIRDARKACA DATLSQITNN IDPVGRIQMR TRRTLRGHLA DATA SEQUENCE KIYAMHWGTD SRLLVSASQD GKLIIWDSYT TNKVHAIPLR SSWVMTCAYA DATA SEQUENCE PSGNYVACGG LDNICSIYNL KXXXGNVRVS RELAGHTGYL SCCRFLDDNQ DATA SEQUENCE IVTSSGDTTC ALWDIETGQQ TTTFTGHTGD VMSLSLAPDT RLFVSGACDA DATA SEQUENCE SAKLWDVREG MCRQTFTGHE SDINAICFFP NGNAFATGSD DATCRLFDLR DATA SEQUENCE ADQELMTYSH DNIICGITSV SFSKSGRLLL AGYDDFNCNV WDALKADRAG DATA SEQUENCE VLAGHDNRVS CLGVTDDGMA VATGSWDSFL KIWN 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.868 176.870 -0.003 0.000 1.165 7 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 7 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 8 R N 0.249 120.747 120.500 -0.003 0.000 2.513 8 R HA 0.757 5.097 4.340 -0.000 0.000 0.301 8 R C 0.417 176.714 176.300 -0.005 0.000 0.968 8 R CA -0.523 55.574 56.100 -0.004 0.000 0.872 8 R CB 1.364 31.661 30.300 -0.005 0.000 1.177 8 R HN 0.322 nan 8.270 nan 0.000 0.444 9 Q N 0.410 120.208 119.800 -0.005 0.000 2.301 9 Q HA -0.350 3.990 4.340 -0.000 0.000 0.163 9 Q C -0.346 175.650 176.000 -0.007 0.000 0.576 9 Q CA 2.367 58.167 55.803 -0.005 0.000 1.368 9 Q CB -0.608 28.127 28.738 -0.004 0.000 1.325 9 Q HN 0.936 nan 8.270 nan 0.000 0.946 10 E N -1.098 119.097 120.200 -0.008 0.000 2.603 10 E HA 0.442 4.792 4.350 -0.000 0.000 0.218 10 E C 0.272 176.864 176.600 -0.013 0.000 0.878 10 E CA 0.280 56.674 56.400 -0.010 0.000 1.348 10 E CB 0.288 29.982 29.700 -0.009 0.000 1.318 10 E HN 0.353 nan 8.360 nan 0.000 0.673 11 A N 1.765 124.578 122.820 -0.012 0.000 2.888 11 A HA 0.059 4.379 4.320 -0.000 0.000 0.290 11 A C 0.369 177.946 177.584 -0.013 0.000 1.736 11 A CA 1.371 53.400 52.037 -0.013 0.000 1.244 11 A CB -0.789 18.205 19.000 -0.011 0.000 0.973 11 A HN 0.379 nan 8.150 nan 0.000 0.595 12 E N -0.297 119.894 120.200 -0.015 0.000 1.950 12 E HA -0.114 4.236 4.350 -0.000 0.000 0.268 12 E C 1.387 177.980 176.600 -0.012 0.000 1.060 12 E CA 0.733 57.126 56.400 -0.011 0.000 1.930 12 E CB -0.886 28.809 29.700 -0.008 0.000 3.334 12 E HN 0.490 nan 8.360 nan 0.000 1.042 13 Q N 0.879 120.671 119.800 -0.012 0.000 1.994 13 Q HA 0.146 4.486 4.340 -0.000 0.000 0.198 13 Q C 2.169 178.160 176.000 -0.016 0.000 0.976 13 Q CA 1.608 57.404 55.803 -0.012 0.000 0.828 13 Q CB -0.037 28.695 28.738 -0.011 0.000 0.894 13 Q HN 0.307 nan 8.270 nan 0.000 0.432 14 L N 0.943 122.155 121.223 -0.018 0.000 2.197 14 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 14 L C 2.228 179.081 176.870 -0.028 0.000 1.095 14 L CA 1.205 56.032 54.840 -0.023 0.000 0.764 14 L CB -0.309 41.736 42.059 -0.024 0.000 0.897 14 L HN 0.246 nan 8.230 nan 0.000 0.436 15 K N -0.712 119.674 120.400 -0.025 0.000 2.360 15 K HA -0.182 4.138 4.320 -0.000 0.000 0.201 15 K C 1.404 177.989 176.600 -0.024 0.000 1.046 15 K CA 1.024 57.295 56.287 -0.026 0.000 0.940 15 K CB 0.052 32.541 32.500 -0.019 0.000 0.748 15 K HN 0.409 nan 8.250 nan 0.000 0.465 16 N N -1.057 117.631 118.700 -0.021 0.000 2.324 16 N HA -0.001 4.738 4.740 -0.000 0.000 0.235 16 N C 0.863 176.363 175.510 -0.017 0.000 1.162 16 N CA 0.052 53.092 53.050 -0.017 0.000 0.834 16 N CB 0.580 39.059 38.487 -0.013 0.000 1.354 16 N HN 0.088 nan 8.380 nan 0.000 0.471 17 Q N 0.694 120.483 119.800 -0.018 0.000 2.561 17 Q HA 0.005 4.345 4.340 -0.000 0.000 0.217 17 Q C 1.547 177.533 176.000 -0.023 0.000 0.980 17 Q CA 0.586 56.377 55.803 -0.019 0.000 0.927 17 Q CB 0.738 29.465 28.738 -0.018 0.000 0.980 17 Q HN 0.500 nan 8.270 nan 0.000 0.525 18 I N -0.207 120.347 120.570 -0.026 0.000 4.229 18 I HA -0.131 4.039 4.170 -0.000 0.000 0.228 18 I C 1.976 178.077 176.117 -0.028 0.000 0.998 18 I CA 0.221 61.501 61.300 -0.033 0.000 1.530 18 I CB -0.089 37.885 38.000 -0.045 0.000 1.406 18 I HN 0.078 nan 8.210 nan 0.000 0.449 19 R N 0.940 121.425 120.500 -0.026 0.000 2.304 19 R HA -0.351 3.989 4.340 -0.000 0.000 0.172 19 R C 1.437 177.728 176.300 -0.015 0.000 0.796 19 R CA 2.729 58.819 56.100 -0.017 0.000 0.204 19 R CB -1.550 28.741 30.300 -0.015 0.000 0.581 19 R HN 0.495 nan 8.270 nan 0.000 0.227 20 D N -1.684 118.706 120.400 -0.016 0.000 2.306 20 D HA 0.210 4.850 4.640 -0.000 0.000 0.239 20 D C 1.696 177.987 176.300 -0.015 0.000 1.105 20 D CA 1.725 55.717 54.000 -0.014 0.000 0.950 20 D CB -0.766 40.026 40.800 -0.013 0.000 1.036 20 D HN 0.453 nan 8.370 nan 0.000 0.428 21 A N 0.670 123.481 122.820 -0.015 0.000 2.167 21 A HA -0.325 3.995 4.320 -0.000 0.000 0.226 21 A C 1.984 179.559 177.584 -0.015 0.000 1.295 21 A CA 2.147 54.174 52.037 -0.015 0.000 0.708 21 A CB -0.858 18.132 19.000 -0.017 0.000 0.832 21 A HN 0.241 nan 8.150 nan 0.000 0.522 22 R N -1.453 119.038 120.500 -0.014 0.000 2.317 22 R HA 0.117 4.456 4.340 -0.000 0.000 0.208 22 R C 1.773 178.065 176.300 -0.013 0.000 0.914 22 R CA 0.686 56.780 56.100 -0.011 0.000 1.060 22 R CB 0.094 30.391 30.300 -0.006 0.000 1.015 22 R HN 0.634 nan 8.270 nan 0.000 0.498 23 K N -0.227 120.165 120.400 -0.015 0.000 2.159 23 K HA 0.212 4.532 4.320 -0.000 0.000 0.210 23 K C 1.850 178.440 176.600 -0.017 0.000 1.026 23 K CA 0.729 57.005 56.287 -0.017 0.000 0.959 23 K CB -0.168 32.322 32.500 -0.017 0.000 0.890 23 K HN 0.027 nan 8.250 nan 0.000 0.459 24 A N 1.140 123.952 122.820 -0.015 0.000 1.650 24 A HA -0.365 3.955 4.320 -0.000 0.000 0.324 24 A C 2.027 179.603 177.584 -0.014 0.000 3.888 24 A CA 2.575 54.604 52.037 -0.013 0.000 0.878 24 A CB -1.768 17.225 19.000 -0.013 0.000 0.752 24 A HN 0.559 nan 8.150 nan 0.000 0.593 25 C N -1.862 117.429 119.300 -0.015 0.000 3.125 25 C HA 0.661 5.121 4.460 -0.000 0.000 0.284 25 C C 1.675 176.654 174.990 -0.019 0.000 1.386 25 C CA -0.110 58.900 59.018 -0.015 0.000 1.763 25 C CB -0.754 26.979 27.740 -0.013 0.000 2.377 25 C HN 0.846 nan 8.230 nan 0.000 0.620 26 A N 0.199 123.007 122.820 -0.021 0.000 3.012 26 A HA 0.318 4.638 4.320 -0.000 0.000 0.295 26 A C 0.995 178.563 177.584 -0.027 0.000 1.338 26 A CA 0.298 52.319 52.037 -0.027 0.000 0.981 26 A CB -0.397 18.586 19.000 -0.028 0.000 1.091 26 A HN 0.517 nan 8.150 nan 0.000 0.602 27 D N 0.534 120.920 120.400 -0.023 0.000 2.608 27 D HA -0.292 4.348 4.640 -0.000 0.000 0.573 27 D C 0.644 176.929 176.300 -0.026 0.000 0.844 27 D CA 2.914 56.900 54.000 -0.023 0.000 1.621 27 D CB -0.287 40.498 40.800 -0.024 0.000 0.264 27 D HN 1.036 nan 8.370 nan 0.000 0.455 28 A N -2.445 120.356 122.820 -0.032 0.000 2.547 28 A HA 0.607 4.927 4.320 -0.000 0.000 0.297 28 A C 0.463 178.018 177.584 -0.048 0.000 1.056 28 A CA 0.001 52.016 52.037 -0.036 0.000 0.688 28 A CB 1.187 20.167 19.000 -0.033 0.000 1.282 28 A HN 0.278 nan 8.150 nan 0.000 0.400 29 T N 0.438 114.961 114.554 -0.052 0.000 3.360 29 T HA 0.115 4.465 4.350 -0.000 0.000 0.458 29 T C 1.040 175.703 174.700 -0.062 0.000 1.044 29 T CA 1.540 63.602 62.100 -0.064 0.000 1.177 29 T CB -0.066 68.767 68.868 -0.060 0.000 1.218 29 T HN 1.754 nan 8.240 nan 0.000 0.496 30 L N -1.431 119.754 121.223 -0.065 0.000 2.230 30 L HA 0.261 4.600 4.340 -0.000 0.000 0.164 30 L C 2.334 179.178 176.870 -0.043 0.000 1.237 30 L CA 1.554 56.358 54.840 -0.060 0.000 1.030 30 L CB -1.065 40.946 42.059 -0.080 0.000 2.103 30 L HN 0.773 nan 8.230 nan 0.000 0.490 31 S N 0.632 116.302 115.700 -0.049 0.000 2.451 31 S HA -0.424 4.046 4.470 -0.000 0.000 0.272 31 S C 1.598 176.184 174.600 -0.024 0.000 1.136 31 S CA 2.526 60.706 58.200 -0.033 0.000 1.209 31 S CB -0.903 62.269 63.200 -0.046 0.000 1.130 31 S HN 0.683 nan 8.310 nan 0.000 0.440 32 Q N 0.677 120.459 119.800 -0.029 0.000 1.422 32 Q HA -0.240 4.100 4.340 -0.000 0.000 0.596 32 Q C 2.156 178.145 176.000 -0.018 0.000 0.997 32 Q CA 2.247 58.036 55.803 -0.024 0.000 0.846 32 Q CB -0.778 27.944 28.738 -0.028 0.000 0.932 32 Q HN 0.907 nan 8.270 nan 0.000 0.348 33 I N -0.486 120.072 120.570 -0.020 0.000 2.908 33 I HA -0.158 4.012 4.170 -0.000 0.000 0.271 33 I C 1.442 177.553 176.117 -0.010 0.000 1.275 33 I CA 2.139 63.430 61.300 -0.015 0.000 1.446 33 I CB -0.925 37.064 38.000 -0.018 0.000 1.092 33 I HN 0.357 nan 8.210 nan 0.000 0.482 34 T N -2.693 111.856 114.554 -0.009 0.000 3.293 34 T HA 0.268 4.618 4.350 -0.000 0.000 0.276 34 T C 1.007 175.709 174.700 0.004 0.000 1.003 34 T CA -0.136 61.964 62.100 0.001 0.000 0.916 34 T CB -0.835 68.036 68.868 0.005 0.000 1.134 34 T HN 0.376 nan 8.240 nan 0.000 0.530 35 N N 1.740 120.440 118.700 0.000 0.000 2.409 35 N HA 0.136 4.876 4.740 -0.000 0.000 0.174 35 N C 1.283 176.795 175.510 0.004 0.000 1.037 35 N CA 0.817 53.868 53.050 0.001 0.000 0.898 35 N CB -0.082 38.403 38.487 -0.003 0.000 1.010 35 N HN 0.565 nan 8.380 nan 0.000 0.445 36 N N -0.136 118.566 118.700 0.004 0.000 2.368 36 N HA 0.209 4.949 4.740 -0.000 0.000 0.178 36 N C 0.855 176.369 175.510 0.007 0.000 1.076 36 N CA -0.097 52.956 53.050 0.004 0.000 0.889 36 N CB 0.745 39.233 38.487 0.002 0.000 1.040 36 N HN 0.339 nan 8.380 nan 0.000 0.463 37 I N -1.161 119.414 120.570 0.009 0.000 3.194 37 I HA 0.021 4.191 4.170 -0.000 0.000 0.195 37 I C -0.277 175.850 176.117 0.016 0.000 1.367 37 I CA 0.393 61.701 61.300 0.013 0.000 0.832 37 I CB 0.349 38.359 38.000 0.016 0.000 1.698 37 I HN -0.125 nan 8.210 nan 0.000 0.987 38 D N 1.146 121.558 120.400 0.019 0.000 2.391 38 D HA 0.505 5.145 4.640 -0.000 0.000 0.245 38 D C -2.329 173.983 176.300 0.020 0.000 1.069 38 D CA -1.366 52.644 54.000 0.016 0.000 0.831 38 D CB 1.540 42.349 40.800 0.015 0.000 1.204 38 D HN 0.338 nan 8.370 nan 0.000 0.503 39 P HA -0.142 nan 4.420 nan 0.000 0.274 39 P C 0.818 178.130 177.300 0.019 0.000 1.209 39 P CA -0.077 63.034 63.100 0.018 0.000 0.790 39 P CB 0.887 32.594 31.700 0.011 0.000 0.834 40 V N 0.138 120.064 119.914 0.020 0.000 2.492 40 V HA 0.321 4.441 4.120 -0.000 0.000 0.241 40 V C 0.959 177.060 176.094 0.010 0.000 1.041 40 V CA 1.911 64.223 62.300 0.020 0.000 1.057 40 V CB -0.710 31.128 31.823 0.025 0.000 0.711 40 V HN 0.978 nan 8.190 nan 0.000 0.468 41 G N -0.705 108.098 108.800 0.003 0.000 2.329 41 G HA2 0.212 4.172 3.960 -0.000 0.000 0.308 41 G HA3 0.212 4.172 3.960 -0.000 0.000 0.308 41 G C -1.020 173.871 174.900 -0.015 0.000 1.587 41 G CA -0.762 44.335 45.100 -0.005 0.000 0.978 41 G HN 0.104 nan 8.290 nan 0.000 0.685 42 R N -0.412 120.073 120.500 -0.024 0.000 2.527 42 R HA 0.803 5.143 4.340 -0.000 0.000 0.243 42 R C -0.582 175.701 176.300 -0.028 0.000 1.206 42 R CA -0.824 55.254 56.100 -0.037 0.000 1.134 42 R CB 0.820 31.093 30.300 -0.045 0.000 1.347 42 R HN 0.420 nan 8.270 nan 0.000 0.580 43 I N 2.298 122.846 120.570 -0.038 0.000 2.637 43 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 43 I C -1.336 174.762 176.117 -0.032 0.000 1.222 43 I CA -0.197 61.086 61.300 -0.030 0.000 1.067 43 I CB 1.712 39.687 38.000 -0.042 0.000 1.279 43 I HN 0.727 nan 8.210 nan 0.000 0.441 44 Q N 6.458 126.253 119.800 -0.008 0.000 2.418 44 Q HA 0.821 5.160 4.340 -0.000 0.000 0.282 44 Q C -1.737 174.289 176.000 0.043 0.000 1.044 44 Q CA -1.034 54.771 55.803 0.003 0.000 0.813 44 Q CB 3.877 32.617 28.738 0.002 0.000 1.428 44 Q HN 0.538 nan 8.270 nan 0.000 0.402 45 M N 0.680 120.333 119.600 0.088 0.000 2.578 45 M HA 0.583 5.063 4.480 -0.000 0.000 0.276 45 M C -1.658 174.830 176.300 0.312 0.000 1.245 45 M CA -0.493 54.912 55.300 0.176 0.000 0.871 45 M CB 3.330 36.013 32.600 0.140 0.000 1.722 45 M HN 0.709 nan 8.290 nan 0.000 0.473 46 R N 0.002 120.732 120.500 0.385 0.000 2.707 46 R HA 0.545 4.885 4.340 -0.000 0.000 0.272 46 R C -1.461 174.883 176.300 0.073 0.000 1.011 46 R CA -0.723 55.514 56.100 0.227 0.000 0.893 46 R CB 2.765 33.119 30.300 0.090 0.000 1.233 46 R HN 0.651 nan 8.270 nan 0.000 0.464 47 T N 1.670 116.053 114.554 -0.285 0.000 2.771 47 T HA 0.298 4.648 4.350 -0.000 0.000 0.291 47 T C 0.751 175.261 174.700 -0.318 0.000 0.954 47 T CA -0.437 61.269 62.100 -0.657 0.000 1.045 47 T CB 1.873 70.212 68.868 -0.882 0.000 0.917 47 T HN 0.454 nan 8.240 nan 0.000 0.484 48 R N 1.113 121.454 120.500 -0.263 0.000 2.435 48 R HA 0.351 4.691 4.340 -0.000 0.000 0.221 48 R C 0.291 176.522 176.300 -0.115 0.000 0.885 48 R CA 0.077 56.100 56.100 -0.129 0.000 1.018 48 R CB 0.676 30.938 30.300 -0.064 0.000 1.259 48 R HN 0.427 nan 8.270 nan 0.000 0.597 49 R N -0.545 119.859 120.500 -0.159 0.000 2.508 49 R HA 0.298 4.638 4.340 -0.000 0.000 0.283 49 R C -1.664 174.548 176.300 -0.147 0.000 1.120 49 R CA -0.170 55.865 56.100 -0.109 0.000 0.958 49 R CB 1.880 32.154 30.300 -0.044 0.000 1.215 49 R HN -0.089 nan 8.270 nan 0.000 0.427 50 T N 5.850 120.343 114.554 -0.103 0.000 2.832 50 T HA 0.328 4.677 4.350 -0.000 0.000 0.313 50 T C -0.085 174.610 174.700 -0.009 0.000 1.035 50 T CA -0.492 61.573 62.100 -0.058 0.000 0.950 50 T CB 0.108 68.951 68.868 -0.042 0.000 0.984 50 T HN 0.297 nan 8.240 nan 0.000 0.486 51 L N 4.840 126.000 121.223 -0.105 0.000 2.342 51 L HA 0.437 4.776 4.340 -0.000 0.000 0.285 51 L C 0.565 177.382 176.870 -0.088 0.000 1.095 51 L CA -0.519 54.174 54.840 -0.245 0.000 0.843 51 L CB -0.197 41.325 42.059 -0.894 0.000 1.201 51 L HN 0.359 nan 8.230 nan 0.000 0.445 52 R N 2.617 123.194 120.500 0.129 0.000 2.346 52 R HA 0.718 5.058 4.340 -0.000 0.000 0.311 52 R C 0.632 177.029 176.300 0.161 0.000 0.983 52 R CA -0.519 55.631 56.100 0.082 0.000 0.880 52 R CB 1.554 31.959 30.300 0.174 0.000 1.100 52 R HN 0.780 nan 8.270 nan 0.000 0.453 53 G N 1.474 110.289 108.800 0.025 0.000 4.275 53 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.226 53 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.226 53 G C -0.677 174.166 174.900 -0.095 0.000 1.391 53 G CA -0.584 44.473 45.100 -0.071 0.000 1.225 53 G HN 0.476 nan 8.290 nan 0.000 0.627 54 H N 0.005 119.010 119.070 -0.107 0.000 2.505 54 H HA 0.580 5.136 4.556 -0.001 0.000 0.358 54 H C 0.978 176.226 175.328 -0.133 0.000 1.304 54 H CA 0.109 56.094 56.048 -0.104 0.000 1.393 54 H CB 1.623 31.325 29.762 -0.100 0.000 1.591 54 H HN 0.144 nan 8.280 nan 0.000 0.595 55 L N -0.107 121.155 121.223 0.065 0.000 3.267 55 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 55 L C 0.876 177.696 176.870 -0.084 0.000 1.260 55 L CA 0.090 54.912 54.840 -0.030 0.000 1.034 55 L CB 0.509 42.547 42.059 -0.036 0.000 1.413 55 L HN 0.496 nan 8.230 nan 0.000 0.594 56 A N -0.523 122.209 122.820 -0.147 0.000 1.663 56 A HA 0.383 4.703 4.320 -0.000 0.000 0.152 56 A C 1.271 178.727 177.584 -0.212 0.000 1.634 56 A CA -0.092 51.838 52.037 -0.178 0.000 1.780 56 A CB 0.468 19.337 19.000 -0.218 0.000 1.649 56 A HN -0.030 nan 8.150 nan 0.000 1.147 57 K N -0.303 119.894 120.400 -0.339 0.000 2.165 57 K HA 0.474 4.794 4.320 -0.000 0.000 0.213 57 K C -0.353 176.073 176.600 -0.289 0.000 1.036 57 K CA 0.856 56.942 56.287 -0.336 0.000 0.981 57 K CB -0.172 31.974 32.500 -0.590 0.000 1.059 57 K HN 0.787 nan 8.250 nan 0.000 0.457 58 I N 0.767 121.033 120.570 -0.507 0.000 7.007 58 I HA -0.254 3.915 4.170 -0.000 0.000 0.126 58 I C -0.308 175.794 176.117 -0.025 0.000 1.833 58 I CA 0.164 61.279 61.300 -0.309 0.000 2.037 58 I CB -1.717 36.192 38.000 -0.151 0.000 3.580 58 I HN 0.563 nan 8.210 nan 0.000 0.169 59 Y N 3.037 123.362 120.300 0.043 0.000 2.701 59 Y HA 0.612 5.162 4.550 -0.000 0.000 0.275 59 Y C 1.276 177.212 175.900 0.060 0.000 1.133 59 Y CA 0.257 58.407 58.100 0.083 0.000 1.241 59 Y CB 0.957 39.460 38.460 0.071 0.000 1.389 59 Y HN 0.739 nan 8.280 nan 0.000 0.486 60 A N 1.379 124.302 122.820 0.172 0.000 2.488 60 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 60 A C -1.018 176.632 177.584 0.111 0.000 1.044 60 A CA -0.655 51.460 52.037 0.129 0.000 0.693 60 A CB 1.289 20.366 19.000 0.128 0.000 1.272 60 A HN 0.267 nan 8.150 nan 0.000 0.402 61 M N 2.801 122.464 119.600 0.105 0.000 2.664 61 M HA 0.830 5.309 4.480 -0.000 0.000 0.314 61 M C -0.985 175.443 176.300 0.213 0.000 1.200 61 M CA -0.285 55.069 55.300 0.090 0.000 0.916 61 M CB 2.176 34.781 32.600 0.008 0.000 1.717 61 M HN 0.937 nan 8.290 nan 0.000 0.470 62 H N 0.944 120.044 119.070 0.050 0.000 3.094 62 H HA 0.297 4.852 4.556 -0.000 0.000 0.335 62 H C -2.545 172.904 175.328 0.202 0.000 1.254 62 H CA -0.661 55.472 56.048 0.142 0.000 1.240 62 H CB 1.402 31.275 29.762 0.185 0.000 1.936 62 H HN 0.955 nan 8.280 nan 0.000 0.536 63 W N 1.721 122.932 121.300 -0.149 0.000 2.647 63 W HA 0.541 5.200 4.660 -0.001 0.000 0.353 63 W C 0.281 176.631 176.519 -0.282 0.000 1.080 63 W CA -0.794 56.488 57.345 -0.105 0.000 1.208 63 W CB 1.979 31.414 29.460 -0.043 0.000 1.396 63 W HN 0.701 nan 8.180 nan 0.000 0.573 64 G N -0.104 108.746 108.800 0.083 0.000 2.348 64 G HA2 0.329 4.289 3.960 -0.000 0.000 0.312 64 G HA3 0.329 4.289 3.960 -0.000 0.000 0.312 64 G C 0.452 175.254 174.900 -0.164 0.000 1.126 64 G CA -0.549 44.406 45.100 -0.243 0.000 0.865 64 G HN 0.516 nan 8.290 nan 0.000 0.474 65 T N -0.515 113.927 114.554 -0.186 0.000 3.890 65 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 65 T C 0.672 175.303 174.700 -0.115 0.000 1.166 65 T CA 0.898 62.927 62.100 -0.119 0.000 0.978 65 T CB -0.337 68.472 68.868 -0.098 0.000 1.040 65 T HN 0.644 nan 8.240 nan 0.000 0.595 66 D N -1.362 118.965 120.400 -0.121 0.000 2.525 66 D HA 0.046 4.686 4.640 -0.000 0.000 0.231 66 D C 0.496 176.724 176.300 -0.119 0.000 1.216 66 D CA -0.166 53.771 54.000 -0.105 0.000 0.813 66 D CB -0.297 40.446 40.800 -0.094 0.000 1.108 66 D HN 0.311 nan 8.370 nan 0.000 0.524 67 S N 0.144 115.758 115.700 -0.143 0.000 3.295 67 S HA -0.284 4.185 4.470 -0.000 0.000 0.353 67 S C 1.094 175.598 174.600 -0.159 0.000 1.155 67 S CA 1.349 59.422 58.200 -0.211 0.000 0.996 67 S CB -1.231 61.851 63.200 -0.197 0.000 0.932 67 S HN 0.505 nan 8.310 nan 0.000 0.556 68 R N -0.876 119.555 120.500 -0.116 0.000 2.243 68 R HA 0.375 4.715 4.340 -0.000 0.000 0.193 68 R C 0.514 176.842 176.300 0.047 0.000 0.933 68 R CA 0.440 56.410 56.100 -0.215 0.000 1.105 68 R CB 0.317 30.377 30.300 -0.400 0.000 1.169 68 R HN 0.397 nan 8.270 nan 0.000 0.599 69 L N 1.055 122.350 121.223 0.120 0.000 2.298 69 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 69 L C -0.720 176.298 176.870 0.246 0.000 1.010 69 L CA -1.283 53.658 54.840 0.168 0.000 0.812 69 L CB 1.625 43.779 42.059 0.158 0.000 1.331 69 L HN 0.000 nan 8.230 nan 0.000 0.450 70 L N -1.122 120.226 121.223 0.208 0.000 2.653 70 L HA 0.816 5.156 4.340 -0.000 0.000 0.257 70 L C -1.540 175.436 176.870 0.176 0.000 0.969 70 L CA -0.760 54.140 54.840 0.100 0.000 0.869 70 L CB 2.050 43.885 42.059 -0.374 0.000 1.439 70 L HN 0.265 nan 8.230 nan 0.000 0.414 71 V N 0.234 120.232 119.914 0.139 0.000 2.604 71 V HA 0.903 5.023 4.120 -0.000 0.000 0.305 71 V C 0.122 176.302 176.094 0.143 0.000 1.043 71 V CA -0.049 62.318 62.300 0.111 0.000 0.888 71 V CB 1.252 33.086 31.823 0.018 0.000 0.995 71 V HN 1.003 nan 8.190 nan 0.000 0.429 72 S N 1.826 117.657 115.700 0.218 0.000 2.638 72 S HA 0.971 5.441 4.470 -0.000 0.000 0.302 72 S C -0.349 174.373 174.600 0.203 0.000 1.096 72 S CA -0.494 57.844 58.200 0.230 0.000 0.953 72 S CB 2.149 65.562 63.200 0.356 0.000 1.107 72 S HN 1.673 nan 8.310 nan 0.000 0.503 73 A N 0.853 123.758 122.820 0.141 0.000 2.385 73 A HA 0.800 5.120 4.320 -0.000 0.000 0.290 73 A C -0.282 177.225 177.584 -0.129 0.000 1.094 73 A CA -0.549 51.520 52.037 0.054 0.000 0.729 73 A CB 1.406 20.450 19.000 0.073 0.000 1.194 73 A HN 0.657 nan 8.150 nan 0.000 0.442 74 S N -0.063 115.396 115.700 -0.402 0.000 2.798 74 S HA 0.392 4.862 4.470 -0.000 0.000 0.312 74 S C 0.919 175.266 174.600 -0.422 0.000 1.122 74 S CA -0.380 57.472 58.200 -0.580 0.000 0.949 74 S CB 1.227 63.974 63.200 -0.755 0.000 1.235 74 S HN 0.717 nan 8.310 nan 0.000 0.552 75 Q N 0.759 120.269 119.800 -0.483 0.000 2.482 75 Q HA 0.010 4.350 4.340 -0.000 0.000 0.209 75 Q C 0.545 176.402 176.000 -0.240 0.000 0.961 75 Q CA 0.490 56.114 55.803 -0.298 0.000 0.945 75 Q CB -0.458 28.107 28.738 -0.288 0.000 1.012 75 Q HN 0.620 nan 8.270 nan 0.000 0.515 76 D N 1.047 121.321 120.400 -0.210 0.000 2.421 76 D HA -0.152 4.488 4.640 -0.000 0.000 0.223 76 D C 1.223 177.461 176.300 -0.103 0.000 0.979 76 D CA 1.039 54.965 54.000 -0.123 0.000 0.959 76 D CB -0.748 40.032 40.800 -0.035 0.000 0.874 76 D HN 0.433 nan 8.370 nan 0.000 0.513 77 G N -0.316 108.409 108.800 -0.125 0.000 2.166 77 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 77 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 77 G C 0.223 175.093 174.900 -0.050 0.000 0.986 77 G CA 0.730 45.777 45.100 -0.089 0.000 0.683 77 G HN 0.564 nan 8.290 nan 0.000 0.527 78 K N -1.047 119.345 120.400 -0.013 0.000 2.221 78 K HA 0.835 5.155 4.320 -0.000 0.000 0.243 78 K C -0.146 176.467 176.600 0.021 0.000 0.968 78 K CA -0.777 55.507 56.287 -0.005 0.000 0.846 78 K CB 1.576 34.067 32.500 -0.014 0.000 1.141 78 K HN 0.091 nan 8.250 nan 0.000 0.434 79 L N 3.385 124.569 121.223 -0.064 0.000 2.333 79 L HA 0.547 4.887 4.340 -0.000 0.000 0.280 79 L C -1.010 175.782 176.870 -0.131 0.000 1.004 79 L CA -0.545 54.253 54.840 -0.070 0.000 0.820 79 L CB 1.138 43.098 42.059 -0.165 0.000 1.247 79 L HN 0.450 nan 8.230 nan 0.000 0.416 80 I N 4.378 124.863 120.570 -0.143 0.000 2.436 80 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 80 I C -0.478 175.508 176.117 -0.218 0.000 1.010 80 I CA -0.659 60.429 61.300 -0.352 0.000 1.098 80 I CB 2.308 39.837 38.000 -0.786 0.000 1.266 80 I HN 0.426 nan 8.210 nan 0.000 0.434 81 I N 5.338 125.809 120.570 -0.164 0.000 2.396 81 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 81 I C -0.699 175.409 176.117 -0.016 0.000 1.056 81 I CA 0.300 61.596 61.300 -0.008 0.000 1.365 81 I CB 0.332 38.369 38.000 0.062 0.000 1.407 81 I HN 0.421 nan 8.210 nan 0.000 0.509 82 W N 4.635 125.920 121.300 -0.024 0.000 2.850 82 W HA 0.514 5.174 4.660 0.001 0.000 0.349 82 W C -0.563 175.950 176.519 -0.009 0.000 1.133 82 W CA -0.629 56.694 57.345 -0.036 0.000 1.117 82 W CB 0.680 30.104 29.460 -0.060 0.000 1.442 82 W HN 0.250 nan 8.180 nan 0.000 0.575 83 D N -0.741 119.815 120.400 0.261 0.000 2.620 83 D HA 0.301 4.941 4.640 -0.000 0.000 0.252 83 D C 0.047 176.444 176.300 0.161 0.000 1.207 83 D CA -0.545 53.543 54.000 0.146 0.000 0.884 83 D CB 1.777 42.635 40.800 0.097 0.000 1.262 83 D HN 0.274 nan 8.370 nan 0.000 0.552 84 S N 2.676 118.471 115.700 0.157 0.000 2.492 84 S HA 0.010 4.479 4.470 -0.000 0.000 0.218 84 S C 1.390 176.159 174.600 0.282 0.000 1.016 84 S CA -0.035 58.281 58.200 0.193 0.000 0.916 84 S CB -0.204 63.152 63.200 0.261 0.000 0.791 84 S HN 0.423 nan 8.310 nan 0.000 0.513 85 Y N 3.434 123.788 120.300 0.091 0.000 2.290 85 Y HA -0.170 4.380 4.550 0.000 0.000 0.167 85 Y C 2.924 178.854 175.900 0.050 0.000 0.813 85 Y CA 0.571 58.710 58.100 0.065 0.000 0.764 85 Y CB -1.636 36.860 38.460 0.060 0.000 0.886 85 Y HN 0.414 nan 8.280 nan 0.000 0.637 86 T N -1.105 113.553 114.554 0.173 0.000 2.034 86 T HA -0.434 3.916 4.350 -0.000 0.000 0.116 86 T C 0.877 175.643 174.700 0.110 0.000 1.803 86 T CA 4.186 66.357 62.100 0.119 0.000 0.811 86 T CB -1.609 67.314 68.868 0.092 0.000 0.788 86 T HN 1.148 nan 8.240 nan 0.000 0.415 87 T N -2.502 112.130 114.554 0.130 0.000 5.363 87 T HA 0.123 4.472 4.350 -0.000 0.000 0.282 87 T C -0.418 174.413 174.700 0.219 0.000 1.934 87 T CA 0.466 62.661 62.100 0.158 0.000 1.062 87 T CB -1.943 67.002 68.868 0.127 0.000 0.487 87 T HN 1.088 nan 8.240 nan 0.000 0.262 88 N N 0.962 119.762 118.700 0.166 0.000 2.619 88 N HA 0.638 5.377 4.740 -0.000 0.000 0.294 88 N C -1.533 173.985 175.510 0.014 0.000 1.279 88 N CA -0.800 52.278 53.050 0.048 0.000 0.867 88 N CB 1.623 40.121 38.487 0.019 0.000 1.329 88 N HN 0.272 nan 8.380 nan 0.000 0.557 89 K N 0.938 121.273 120.400 -0.108 0.000 2.604 89 K HA 0.366 4.685 4.320 -0.000 0.000 0.247 89 K C -0.265 176.203 176.600 -0.221 0.000 0.956 89 K CA -0.572 55.564 56.287 -0.251 0.000 0.896 89 K CB 1.895 34.172 32.500 -0.372 0.000 1.131 89 K HN 0.298 nan 8.250 nan 0.000 0.440 90 V N 1.585 121.367 119.914 -0.220 0.000 2.725 90 V HA -0.008 4.112 4.120 -0.000 0.000 0.247 90 V C 0.132 175.926 176.094 -0.499 0.000 1.058 90 V CA 0.775 62.878 62.300 -0.329 0.000 1.080 90 V CB -0.330 31.335 31.823 -0.263 0.000 0.713 90 V HN 0.699 nan 8.190 nan 0.000 0.465 91 H N -1.484 117.492 119.070 -0.158 0.000 3.046 91 H HA 0.717 5.273 4.556 -0.000 0.000 0.363 91 H C -0.708 174.485 175.328 -0.225 0.000 1.203 91 H CA 0.015 55.967 56.048 -0.160 0.000 1.169 91 H CB 1.847 31.533 29.762 -0.128 0.000 1.851 91 H HN 0.169 nan 8.280 nan 0.000 0.546 92 A N 3.323 126.101 122.820 -0.071 0.000 2.599 92 A HA 0.501 4.821 4.320 -0.000 0.000 0.281 92 A C -1.277 176.230 177.584 -0.129 0.000 1.137 92 A CA -0.292 51.649 52.037 -0.159 0.000 0.767 92 A CB 0.166 19.045 19.000 -0.202 0.000 1.266 92 A HN 0.598 nan 8.150 nan 0.000 0.420 93 I N 4.959 125.439 120.570 -0.151 0.000 2.466 93 I HA 0.320 4.490 4.170 -0.000 0.000 0.279 93 I C -2.312 173.706 176.117 -0.164 0.000 1.033 93 I CA -1.888 59.317 61.300 -0.158 0.000 1.123 93 I CB 2.709 40.566 38.000 -0.237 0.000 1.237 93 I HN 0.459 nan 8.210 nan 0.000 0.460 94 P HA 0.201 nan 4.420 nan 0.000 0.279 94 P C -0.954 176.324 177.300 -0.036 0.000 1.239 94 P CA -0.318 62.743 63.100 -0.066 0.000 0.789 94 P CB 1.710 33.385 31.700 -0.043 0.000 0.933 95 L N 4.461 125.667 121.223 -0.029 0.000 2.264 95 L HA 0.310 4.650 4.340 -0.000 0.000 0.287 95 L C 1.967 178.854 176.870 0.027 0.000 1.039 95 L CA -0.595 54.252 54.840 0.011 0.000 0.829 95 L CB 0.660 42.720 42.059 0.002 0.000 1.211 95 L HN 0.537 nan 8.230 nan 0.000 0.427 96 R N 1.782 122.316 120.500 0.056 0.000 2.599 96 R HA -0.211 4.129 4.340 -0.000 0.000 0.246 96 R C -0.103 176.226 176.300 0.049 0.000 1.198 96 R CA 0.679 56.809 56.100 0.050 0.000 1.205 96 R CB 0.006 30.341 30.300 0.059 0.000 0.770 96 R HN 0.615 nan 8.270 nan 0.000 0.537 97 S N -3.153 112.566 115.700 0.032 0.000 2.615 97 S HA 0.279 4.749 4.470 -0.000 0.000 0.268 97 S C -1.043 173.536 174.600 -0.034 0.000 1.146 97 S CA -0.140 58.097 58.200 0.063 0.000 0.818 97 S CB 1.988 65.249 63.200 0.101 0.000 1.111 97 S HN 0.124 nan 8.310 nan 0.000 0.465 98 S N 0.383 116.050 115.700 -0.054 0.000 2.968 98 S HA 0.347 4.817 4.470 -0.000 0.000 0.243 98 S C -0.753 173.766 174.600 -0.134 0.000 0.799 98 S CA -0.190 57.866 58.200 -0.241 0.000 1.101 98 S CB -0.270 62.609 63.200 -0.534 0.000 1.313 98 S HN 0.791 nan 8.310 nan 0.000 0.521 99 W N 0.338 121.665 121.300 0.044 0.000 0.576 99 W HA 0.212 4.872 4.660 -0.000 0.000 0.139 99 W C -0.055 176.476 176.519 0.020 0.000 0.615 99 W CA -0.432 56.922 57.345 0.015 0.000 0.448 99 W CB 0.272 29.732 29.460 0.001 0.000 0.697 99 W HN 0.277 nan 8.180 nan 0.000 0.346 100 V N 2.483 122.550 119.914 0.256 0.000 2.775 100 V HA 0.245 4.364 4.120 -0.000 0.000 0.299 100 V C 0.445 176.632 176.094 0.156 0.000 1.062 100 V CA 0.515 62.922 62.300 0.179 0.000 1.063 100 V CB 1.671 33.585 31.823 0.152 0.000 0.994 100 V HN 0.272 nan 8.190 nan 0.000 0.483 101 M N 4.123 123.774 119.600 0.085 0.000 2.296 101 M HA 0.314 4.793 4.480 -0.000 0.000 0.291 101 M C 0.433 176.761 176.300 0.047 0.000 1.013 101 M CA 0.288 55.603 55.300 0.026 0.000 1.089 101 M CB 1.102 33.703 32.600 0.002 0.000 1.677 101 M HN 0.830 nan 8.290 nan 0.000 0.584 102 T N -1.196 113.398 114.554 0.066 0.000 2.677 102 T HA 0.518 4.868 4.350 -0.000 0.000 0.305 102 T C -2.255 172.483 174.700 0.063 0.000 1.569 102 T CA -0.571 61.561 62.100 0.054 0.000 0.984 102 T CB 1.798 70.679 68.868 0.022 0.000 1.629 102 T HN 0.197 nan 8.240 nan 0.000 0.494 103 C N 1.445 120.782 119.300 0.062 0.000 3.279 103 C HA 0.848 5.308 4.460 -0.000 0.000 0.386 103 C C -1.421 173.652 174.990 0.138 0.000 1.081 103 C CA 0.461 59.539 59.018 0.100 0.000 1.192 103 C CB 0.469 28.282 27.740 0.122 0.000 1.552 103 C HN 1.403 nan 8.230 nan 0.000 0.559 104 A N 2.874 125.838 122.820 0.240 0.000 2.590 104 A HA 0.777 5.097 4.320 -0.000 0.000 0.294 104 A C -2.333 175.585 177.584 0.555 0.000 1.046 104 A CA -0.354 51.941 52.037 0.428 0.000 0.684 104 A CB 0.936 20.106 19.000 0.283 0.000 1.279 104 A HN 1.040 nan 8.150 nan 0.000 0.415 105 Y N 0.083 120.765 120.300 0.637 0.000 2.602 105 Y HA 0.783 5.332 4.550 -0.000 0.000 0.342 105 Y C 0.279 176.268 175.900 0.148 0.000 1.029 105 Y CA -0.556 57.695 58.100 0.252 0.000 1.080 105 Y CB 2.248 40.732 38.460 0.041 0.000 1.284 105 Y HN 1.246 nan 8.280 nan 0.000 0.485 106 A N 3.244 126.175 122.820 0.185 0.000 2.340 106 A HA 0.614 4.934 4.320 -0.000 0.000 0.331 106 A C -2.439 175.071 177.584 -0.125 0.000 1.140 106 A CA -1.899 49.974 52.037 -0.273 0.000 0.801 106 A CB 1.199 19.859 19.000 -0.567 0.000 1.234 106 A HN 0.602 nan 8.150 nan 0.000 0.469 107 P HA -0.041 nan 4.420 nan 0.000 0.239 107 P C 0.888 178.154 177.300 -0.057 0.000 1.184 107 P CA 1.443 64.514 63.100 -0.048 0.000 0.760 107 P CB 0.376 32.077 31.700 0.002 0.000 0.884 108 S N -2.254 113.419 115.700 -0.046 0.000 2.506 108 S HA 0.369 4.839 4.470 -0.000 0.000 0.230 108 S C 1.586 176.183 174.600 -0.005 0.000 1.066 108 S CA 0.479 58.672 58.200 -0.011 0.000 0.940 108 S CB -0.289 62.929 63.200 0.030 0.000 0.818 108 S HN 0.230 nan 8.310 nan 0.000 0.518 109 G N 1.304 110.126 108.800 0.035 0.000 2.147 109 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.128 109 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.128 109 G C 0.101 175.082 174.900 0.135 0.000 1.026 109 G CA 0.096 45.253 45.100 0.095 0.000 0.693 109 G HN 0.466 nan 8.290 nan 0.000 0.499 110 N N -1.684 117.100 118.700 0.139 0.000 2.266 110 N HA 0.322 5.062 4.740 -0.000 0.000 0.217 110 N C 0.103 175.588 175.510 -0.043 0.000 1.211 110 N CA 0.002 53.083 53.050 0.052 0.000 0.881 110 N CB 0.862 39.409 38.487 0.100 0.000 1.153 110 N HN 0.353 nan 8.380 nan 0.000 0.489 111 Y N -0.384 119.921 120.300 0.007 0.000 2.833 111 Y HA 0.745 5.295 4.550 -0.000 0.000 0.319 111 Y C -0.113 175.806 175.900 0.032 0.000 1.254 111 Y CA -1.077 57.043 58.100 0.033 0.000 1.138 111 Y CB 0.596 39.111 38.460 0.091 0.000 1.352 111 Y HN -0.416 nan 8.280 nan 0.000 0.546 112 V N -0.622 119.474 119.914 0.303 0.000 3.204 112 V HA 0.881 5.001 4.120 -0.000 0.000 0.298 112 V C -1.374 174.923 176.094 0.338 0.000 1.328 112 V CA -0.628 61.787 62.300 0.191 0.000 1.035 112 V CB 2.189 33.997 31.823 -0.025 0.000 1.095 112 V HN 1.052 nan 8.190 nan 0.000 0.442 113 A N 1.703 124.695 122.820 0.287 0.000 2.593 113 A HA 1.024 5.344 4.320 -0.000 0.000 0.290 113 A C -0.858 176.812 177.584 0.142 0.000 1.126 113 A CA 0.004 52.167 52.037 0.211 0.000 0.695 113 A CB 1.658 20.737 19.000 0.131 0.000 1.290 113 A HN 2.311 nan 8.150 nan 0.000 0.414 114 C N -1.188 118.178 119.300 0.110 0.000 3.307 114 C HA 1.030 5.490 4.460 -0.000 0.000 0.333 114 C C 0.156 175.177 174.990 0.052 0.000 1.291 114 C CA 0.397 59.467 59.018 0.086 0.000 1.273 114 C CB 1.150 28.952 27.740 0.103 0.000 1.580 114 C HN 2.598 nan 8.230 nan 0.000 0.481 115 G N -0.060 108.766 108.800 0.043 0.000 2.500 115 G HA2 0.986 4.946 3.960 -0.000 0.000 0.299 115 G HA3 0.986 4.946 3.960 -0.000 0.000 0.299 115 G C -0.533 174.398 174.900 0.051 0.000 1.242 115 G CA 0.130 45.250 45.100 0.034 0.000 0.859 115 G HN 2.503 nan 8.290 nan 0.000 0.481 116 G N -1.790 107.038 108.800 0.047 0.000 2.523 116 G HA2 0.528 4.487 3.960 -0.000 0.000 0.291 116 G HA3 0.528 4.487 3.960 -0.000 0.000 0.291 116 G C 0.145 175.079 174.900 0.056 0.000 1.450 116 G CA -0.552 44.591 45.100 0.072 0.000 0.790 116 G HN 0.980 nan 8.290 nan 0.000 0.496 117 L N 0.474 121.717 121.223 0.033 0.000 2.784 117 L HA 0.069 4.409 4.340 -0.000 0.000 0.247 117 L C 1.232 178.097 176.870 -0.009 0.000 1.162 117 L CA 0.567 55.394 54.840 -0.023 0.000 0.881 117 L CB -0.348 41.592 42.059 -0.198 0.000 1.032 117 L HN 0.494 nan 8.230 nan 0.000 0.446 118 D N -1.049 119.370 120.400 0.031 0.000 2.340 118 D HA -0.075 4.565 4.640 -0.000 0.000 0.220 118 D C 0.215 176.529 176.300 0.023 0.000 1.039 118 D CA -0.044 53.978 54.000 0.037 0.000 0.866 118 D CB -0.581 40.248 40.800 0.048 0.000 0.913 118 D HN 0.251 nan 8.370 nan 0.000 0.523 119 N N 1.479 120.191 118.700 0.020 0.000 3.107 119 N HA -0.191 4.549 4.740 -0.000 0.000 0.302 119 N C -0.026 175.490 175.510 0.010 0.000 1.099 119 N CA 0.885 53.945 53.050 0.018 0.000 0.861 119 N CB -0.553 37.953 38.487 0.033 0.000 0.926 119 N HN 0.484 nan 8.380 nan 0.000 0.630 120 I N -0.782 119.776 120.570 -0.021 0.000 3.066 120 I HA 0.262 4.432 4.170 -0.000 0.000 0.307 120 I C -0.662 175.388 176.117 -0.111 0.000 1.366 120 I CA -0.817 60.447 61.300 -0.060 0.000 0.972 120 I CB 2.459 40.428 38.000 -0.051 0.000 1.307 120 I HN 0.270 nan 8.210 nan 0.000 0.470 121 C N 2.000 121.170 119.300 -0.216 0.000 2.667 121 C HA 0.851 5.311 4.460 -0.000 0.000 0.323 121 C C -0.379 174.477 174.990 -0.222 0.000 1.214 121 C CA -0.034 58.859 59.018 -0.210 0.000 1.721 121 C CB 1.690 29.241 27.740 -0.314 0.000 2.275 121 C HN 0.780 nan 8.230 nan 0.000 0.491 122 S N 3.256 118.867 115.700 -0.150 0.000 2.603 122 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 122 S C -1.359 173.168 174.600 -0.121 0.000 1.168 122 S CA -0.411 57.692 58.200 -0.161 0.000 0.963 122 S CB 0.819 63.960 63.200 -0.098 0.000 1.078 122 S HN 0.607 nan 8.310 nan 0.000 0.477 123 I N 3.648 124.122 120.570 -0.160 0.000 2.404 123 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 123 I C -1.169 174.890 176.117 -0.097 0.000 0.992 123 I CA -0.478 60.815 61.300 -0.012 0.000 1.149 123 I CB 1.284 39.295 38.000 0.019 0.000 1.315 123 I HN 0.616 nan 8.210 nan 0.000 0.446 124 Y N 3.816 124.180 120.300 0.107 0.000 2.409 124 Y HA 0.338 4.888 4.550 -0.000 0.000 0.343 124 Y C 0.368 176.279 175.900 0.018 0.000 0.973 124 Y CA -0.627 57.491 58.100 0.029 0.000 1.064 124 Y CB 1.676 40.122 38.460 -0.023 0.000 1.207 124 Y HN 0.481 nan 8.280 nan 0.000 0.452 125 N N 3.401 122.111 118.700 0.018 0.000 2.408 125 N HA 0.304 5.044 4.740 -0.000 0.000 0.280 125 N C -0.653 174.718 175.510 -0.231 0.000 1.002 125 N CA -0.287 52.627 53.050 -0.227 0.000 0.907 125 N CB 0.979 39.302 38.487 -0.273 0.000 1.161 125 N HN 0.777 nan 8.380 nan 0.000 0.488 126 L N 2.096 123.151 121.223 -0.279 0.000 2.818 126 L HA 0.302 4.642 4.340 -0.000 0.000 0.243 126 L C 0.541 177.329 176.870 -0.138 0.000 1.185 126 L CA 0.002 54.706 54.840 -0.228 0.000 0.988 126 L CB -0.117 41.822 42.059 -0.200 0.000 1.292 126 L HN 0.278 nan 8.230 nan 0.000 0.519 132 N N -1.475 117.228 118.700 0.005 0.000 2.058 132 N HA 0.023 4.763 4.740 -0.000 0.000 0.180 132 N C 0.135 175.636 175.510 -0.014 0.000 1.097 132 N CA 1.132 54.190 53.050 0.014 0.000 0.921 132 N CB -0.178 38.323 38.487 0.023 0.000 1.033 132 N HN 0.232 nan 8.380 nan 0.000 0.437 133 V N 0.528 120.420 119.914 -0.036 0.000 2.427 133 V HA 0.461 4.580 4.120 -0.000 0.000 0.286 133 V C -0.110 176.005 176.094 0.036 0.000 1.034 133 V CA -0.430 61.841 62.300 -0.047 0.000 0.893 133 V CB 1.344 33.081 31.823 -0.144 0.000 0.982 133 V HN 0.477 nan 8.190 nan 0.000 0.452 134 R N 2.870 123.404 120.500 0.057 0.000 2.604 134 R HA 0.639 4.978 4.340 -0.000 0.000 0.281 134 R C -0.889 175.429 176.300 0.030 0.000 1.020 134 R CA -0.446 55.687 56.100 0.055 0.000 0.899 134 R CB 1.981 32.287 30.300 0.010 0.000 1.205 134 R HN 0.518 nan 8.270 nan 0.000 0.450 135 V N 2.346 122.231 119.914 -0.049 0.000 3.672 135 V HA -0.004 4.116 4.120 -0.000 0.000 0.301 135 V C 0.312 176.310 176.094 -0.160 0.000 1.123 135 V CA 1.458 63.572 62.300 -0.309 0.000 1.210 135 V CB 1.500 33.126 31.823 -0.330 0.000 1.089 135 V HN 1.043 nan 8.190 nan 0.000 0.491 136 S N 0.516 116.120 115.700 -0.160 0.000 2.761 136 S HA 0.349 4.819 4.470 -0.000 0.000 0.273 136 S C 0.162 174.733 174.600 -0.047 0.000 1.073 136 S CA -0.349 57.819 58.200 -0.052 0.000 1.048 136 S CB 0.401 63.621 63.200 0.035 0.000 0.955 136 S HN 0.616 nan 8.310 nan 0.000 0.500 137 R N 1.683 122.129 120.500 -0.091 0.000 2.799 137 R HA 0.553 4.892 4.340 -0.000 0.000 0.270 137 R C -1.380 174.837 176.300 -0.139 0.000 1.010 137 R CA -0.614 55.431 56.100 -0.092 0.000 0.916 137 R CB 1.471 31.732 30.300 -0.065 0.000 1.228 137 R HN 0.445 nan 8.270 nan 0.000 0.469 138 E N 1.496 121.618 120.200 -0.130 0.000 2.311 138 E HA 0.415 4.765 4.350 -0.000 0.000 0.281 138 E C -1.385 175.107 176.600 -0.179 0.000 0.905 138 E CA -0.663 55.639 56.400 -0.162 0.000 0.778 138 E CB 1.408 31.031 29.700 -0.129 0.000 1.240 138 E HN 0.334 nan 8.360 nan 0.000 0.410 139 L N 2.342 123.380 121.223 -0.308 0.000 2.333 139 L HA 0.871 5.211 4.340 -0.000 0.000 0.280 139 L C -0.561 176.083 176.870 -0.376 0.000 1.004 139 L CA -0.857 53.735 54.840 -0.413 0.000 0.820 139 L CB 1.894 43.424 42.059 -0.882 0.000 1.247 139 L HN 0.746 nan 8.230 nan 0.000 0.416 140 A N 1.563 124.343 122.820 -0.065 0.000 2.398 140 A HA 0.783 5.103 4.320 -0.000 0.000 0.301 140 A C 0.322 178.066 177.584 0.266 0.000 1.041 140 A CA -0.086 52.009 52.037 0.098 0.000 0.711 140 A CB 1.653 20.692 19.000 0.063 0.000 1.240 140 A HN 0.833 nan 8.150 nan 0.000 0.420 141 G N 0.372 109.386 108.800 0.356 0.000 4.000 141 G HA2 0.232 4.191 3.960 -0.000 0.000 0.260 141 G HA3 0.232 4.191 3.960 -0.000 0.000 0.260 141 G C 0.446 175.436 174.900 0.150 0.000 1.047 141 G CA -0.062 45.141 45.100 0.171 0.000 0.860 141 G HN 0.705 nan 8.290 nan 0.000 0.464 142 H N 0.780 119.940 119.070 0.151 0.000 2.023 142 H HA 0.290 4.846 4.556 -0.000 0.000 0.345 142 H C 1.122 176.473 175.328 0.039 0.000 2.037 142 H CA 1.839 57.941 56.048 0.090 0.000 1.367 142 H CB 1.038 30.869 29.762 0.116 0.000 1.630 142 H HN 0.165 nan 8.280 nan 0.000 0.505 143 T N -1.950 112.711 114.554 0.178 0.000 4.725 143 T HA 0.302 4.652 4.350 -0.000 0.000 0.325 143 T C -0.228 174.495 174.700 0.037 0.000 0.880 143 T CA 0.283 62.431 62.100 0.081 0.000 0.781 143 T CB -0.813 68.091 68.868 0.060 0.000 0.929 143 T HN 0.890 nan 8.240 nan 0.000 0.447 144 G N 0.940 109.743 108.800 0.005 0.000 2.506 144 G HA2 0.509 4.469 3.960 -0.000 0.000 0.292 144 G HA3 0.509 4.469 3.960 -0.000 0.000 0.292 144 G C -0.568 174.268 174.900 -0.108 0.000 1.425 144 G CA -0.270 44.802 45.100 -0.046 0.000 0.788 144 G HN 0.809 nan 8.290 nan 0.000 0.490 145 Y N -1.115 119.145 120.300 -0.067 0.000 3.050 145 Y HA 0.205 4.755 4.550 -0.000 0.000 0.352 145 Y C 0.194 176.020 175.900 -0.124 0.000 1.271 145 Y CA -0.100 57.946 58.100 -0.090 0.000 1.450 145 Y CB 0.302 38.708 38.460 -0.091 0.000 1.297 145 Y HN 0.578 nan 8.280 nan 0.000 0.663 146 L N 2.318 123.574 121.223 0.054 0.000 2.415 146 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 146 L C 0.321 177.192 176.870 0.002 0.000 0.984 146 L CA 0.014 54.815 54.840 -0.064 0.000 0.853 146 L CB 1.377 43.375 42.059 -0.102 0.000 1.215 146 L HN 0.927 nan 8.230 nan 0.000 0.419 147 S N 1.812 117.512 115.700 0.000 0.000 2.535 147 S HA 0.175 4.645 4.470 -0.000 0.000 0.214 147 S C 0.339 174.930 174.600 -0.016 0.000 0.980 147 S CA -0.344 57.863 58.200 0.012 0.000 0.907 147 S CB 0.049 63.274 63.200 0.041 0.000 0.790 147 S HN 0.540 nan 8.310 nan 0.000 0.510 148 C N 2.134 121.408 119.300 -0.044 0.000 2.551 148 C HA 0.781 5.240 4.460 -0.000 0.000 0.332 148 C C -0.493 174.465 174.990 -0.053 0.000 1.139 148 C CA -1.143 57.852 59.018 -0.038 0.000 1.328 148 C CB 0.268 27.991 27.740 -0.029 0.000 1.903 148 C HN 0.759 nan 8.230 nan 0.000 0.459 149 C N 5.583 124.849 119.300 -0.057 0.000 2.563 149 C HA 0.956 5.416 4.460 -0.000 0.000 0.314 149 C C -0.817 174.134 174.990 -0.066 0.000 1.199 149 C CA -0.694 58.280 59.018 -0.073 0.000 1.564 149 C CB 1.569 29.251 27.740 -0.097 0.000 2.173 149 C HN 0.873 nan 8.230 nan 0.000 0.485 150 R N 1.319 121.786 120.500 -0.055 0.000 2.771 150 R HA 0.675 5.015 4.340 -0.000 0.000 0.274 150 R C -1.700 174.640 176.300 0.066 0.000 0.987 150 R CA -0.580 55.537 56.100 0.028 0.000 0.908 150 R CB 1.817 32.135 30.300 0.030 0.000 1.213 150 R HN 0.849 nan 8.270 nan 0.000 0.468 151 F N 0.423 120.412 119.950 0.066 0.000 2.541 151 F HA 0.401 4.928 4.527 -0.000 0.000 0.331 151 F C 1.198 177.032 175.800 0.057 0.000 1.057 151 F CA -0.375 57.660 58.000 0.059 0.000 0.975 151 F CB 1.451 40.507 39.000 0.093 0.000 1.246 151 F HN 0.336 nan 8.300 nan 0.000 0.484 152 L N -0.064 121.304 121.223 0.242 0.000 2.586 152 L HA 0.230 4.570 4.340 -0.000 0.000 0.204 152 L C -0.793 176.154 176.870 0.128 0.000 1.053 152 L CA 0.314 55.242 54.840 0.147 0.000 0.856 152 L CB 0.303 42.425 42.059 0.105 0.000 1.192 152 L HN 0.771 nan 8.230 nan 0.000 0.484 153 D N -4.133 116.347 120.400 0.132 0.000 2.752 153 D HA 0.147 4.787 4.640 -0.000 0.000 0.313 153 D C -0.289 176.069 176.300 0.096 0.000 1.225 153 D CA -0.596 53.456 54.000 0.088 0.000 0.976 153 D CB 0.078 40.916 40.800 0.063 0.000 1.443 153 D HN -0.246 nan 8.370 nan 0.000 0.515 154 D N -1.040 119.380 120.400 0.032 0.000 2.434 154 D HA -0.111 4.529 4.640 -0.000 0.000 0.221 154 D C 0.320 176.590 176.300 -0.050 0.000 0.982 154 D CA 1.017 54.998 54.000 -0.032 0.000 1.002 154 D CB -0.119 40.674 40.800 -0.012 0.000 0.854 154 D HN 0.319 nan 8.370 nan 0.000 0.504 155 N N -1.232 117.488 118.700 0.034 0.000 1.850 155 N HA -0.012 4.728 4.740 -0.000 0.000 0.230 155 N C -0.810 174.725 175.510 0.041 0.000 1.419 155 N CA 0.066 53.128 53.050 0.021 0.000 0.762 155 N CB 0.852 39.353 38.487 0.024 0.000 1.047 155 N HN 0.115 nan 8.380 nan 0.000 0.503 156 Q N 0.578 120.417 119.800 0.065 0.000 2.413 156 Q HA 0.523 4.863 4.340 -0.000 0.000 0.276 156 Q C -1.009 175.016 176.000 0.042 0.000 1.099 156 Q CA -0.517 55.324 55.803 0.063 0.000 0.814 156 Q CB 3.322 32.100 28.738 0.067 0.000 1.379 156 Q HN 0.073 nan 8.270 nan 0.000 0.436 157 I N 1.008 121.585 120.570 0.012 0.000 2.894 157 I HA 0.431 4.601 4.170 -0.000 0.000 0.302 157 I C -1.175 174.963 176.117 0.035 0.000 1.188 157 I CA -1.093 60.166 61.300 -0.068 0.000 1.014 157 I CB 2.510 40.362 38.000 -0.247 0.000 1.242 157 I HN 0.414 nan 8.210 nan 0.000 0.430 158 V N 3.586 123.479 119.914 -0.036 0.000 2.612 158 V HA 0.668 4.788 4.120 -0.000 0.000 0.301 158 V C 0.197 176.285 176.094 -0.010 0.000 1.046 158 V CA -0.355 61.914 62.300 -0.051 0.000 0.946 158 V CB 1.470 33.105 31.823 -0.314 0.000 1.003 158 V HN 0.867 nan 8.190 nan 0.000 0.459 159 T N -0.480 114.129 114.554 0.093 0.000 2.865 159 T HA 0.785 5.135 4.350 -0.000 0.000 0.294 159 T C -0.530 174.218 174.700 0.080 0.000 1.119 159 T CA -0.346 61.816 62.100 0.104 0.000 1.007 159 T CB 1.967 71.002 68.868 0.279 0.000 1.225 159 T HN 1.190 nan 8.240 nan 0.000 0.515 160 S N 0.321 116.005 115.700 -0.026 0.000 2.575 160 S HA 0.781 5.251 4.470 -0.000 0.000 0.278 160 S C -0.464 174.007 174.600 -0.216 0.000 1.139 160 S CA 0.014 58.175 58.200 -0.065 0.000 0.954 160 S CB 1.415 64.586 63.200 -0.048 0.000 1.054 160 S HN 1.781 nan 8.310 nan 0.000 0.483 161 S N 1.946 117.495 115.700 -0.252 0.000 2.880 161 S HA 0.824 5.294 4.470 -0.000 0.000 0.308 161 S C 0.451 174.844 174.600 -0.345 0.000 1.195 161 S CA -0.275 57.704 58.200 -0.368 0.000 0.866 161 S CB 0.792 63.662 63.200 -0.551 0.000 1.254 161 S HN 1.576 nan 8.310 nan 0.000 0.571 162 G N 0.698 109.165 108.800 -0.555 0.000 3.519 162 G HA2 0.295 4.255 3.960 -0.000 0.000 0.269 162 G HA3 0.295 4.255 3.960 -0.000 0.000 0.269 162 G C -0.428 174.200 174.900 -0.453 0.000 1.028 162 G CA -0.065 44.573 45.100 -0.770 0.000 0.809 162 G HN 0.849 nan 8.290 nan 0.000 0.521 163 D N 0.853 121.112 120.400 -0.236 0.000 2.372 163 D HA 0.275 4.915 4.640 -0.000 0.000 0.243 163 D C 0.707 176.986 176.300 -0.035 0.000 1.121 163 D CA -0.344 53.613 54.000 -0.072 0.000 0.898 163 D CB 0.649 41.465 40.800 0.026 0.000 1.202 163 D HN 0.019 nan 8.370 nan 0.000 0.428 164 T N -0.577 113.982 114.554 0.010 0.000 2.799 164 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 164 T C -0.020 174.736 174.700 0.093 0.000 0.947 164 T CA -0.186 61.959 62.100 0.074 0.000 1.141 164 T CB -0.525 68.413 68.868 0.116 0.000 0.891 164 T HN 0.909 nan 8.240 nan 0.000 0.533 165 T N 0.662 115.282 114.554 0.110 0.000 3.258 165 T HA 0.258 4.608 4.350 -0.000 0.000 0.419 165 T C -0.470 174.279 174.700 0.081 0.000 1.631 165 T CA -1.169 60.977 62.100 0.077 0.000 1.040 165 T CB -1.152 67.761 68.868 0.075 0.000 1.655 165 T HN 0.929 nan 8.240 nan 0.000 0.465 166 C N 1.623 120.923 119.300 -0.001 0.000 2.822 166 C HA 1.119 5.579 4.460 -0.000 0.000 0.341 166 C C 0.570 175.634 174.990 0.123 0.000 1.301 166 C CA 0.130 59.177 59.018 0.049 0.000 1.706 166 C CB 1.310 28.953 27.740 -0.162 0.000 2.178 166 C HN 1.554 nan 8.230 nan 0.000 0.481 167 A N 0.214 123.112 122.820 0.130 0.000 2.602 167 A HA 0.875 5.195 4.320 -0.000 0.000 0.290 167 A C -2.011 175.553 177.584 -0.033 0.000 1.114 167 A CA -0.306 51.712 52.037 -0.032 0.000 0.683 167 A CB 1.327 20.202 19.000 -0.209 0.000 1.281 167 A HN 1.019 nan 8.150 nan 0.000 0.416 168 L N -0.549 120.557 121.223 -0.195 0.000 2.408 168 L HA 0.940 5.280 4.340 -0.000 0.000 0.268 168 L C -2.160 174.605 176.870 -0.176 0.000 0.986 168 L CA -0.405 54.399 54.840 -0.060 0.000 0.820 168 L CB 1.535 43.603 42.059 0.015 0.000 1.303 168 L HN 0.702 nan 8.230 nan 0.000 0.411 169 W N 2.839 124.114 121.300 -0.043 0.000 2.839 169 W HA 0.408 5.068 4.660 -0.000 0.000 0.334 169 W C -0.991 175.499 176.519 -0.048 0.000 1.064 169 W CA -0.450 56.862 57.345 -0.055 0.000 1.236 169 W CB 1.797 31.218 29.460 -0.064 0.000 1.405 169 W HN 0.554 nan 8.180 nan 0.000 0.478 170 D N 3.268 123.765 120.400 0.163 0.000 2.380 170 D HA 0.281 4.921 4.640 -0.000 0.000 0.230 170 D C 0.759 177.126 176.300 0.111 0.000 1.154 170 D CA 0.068 54.127 54.000 0.097 0.000 0.859 170 D CB 0.707 41.536 40.800 0.049 0.000 1.045 170 D HN 0.371 nan 8.370 nan 0.000 0.495 171 I N 2.487 123.102 120.570 0.075 0.000 2.133 171 I HA -0.126 4.044 4.170 -0.000 0.000 0.238 171 I C 1.594 177.741 176.117 0.051 0.000 1.074 171 I CA 0.625 61.956 61.300 0.052 0.000 1.342 171 I CB -0.106 37.891 38.000 -0.006 0.000 1.053 171 I HN 0.548 nan 8.210 nan 0.000 0.404 172 E N 1.069 121.290 120.200 0.035 0.000 3.577 172 E HA -0.196 4.154 4.350 -0.000 0.000 0.247 172 E C 0.702 177.322 176.600 0.034 0.000 1.411 172 E CA 1.051 57.469 56.400 0.030 0.000 1.373 172 E CB -0.278 29.439 29.700 0.028 0.000 1.235 172 E HN 0.584 nan 8.360 nan 0.000 0.416 173 T N -1.452 113.127 114.554 0.041 0.000 5.051 173 T HA -0.071 4.279 4.350 -0.000 0.000 0.278 173 T C 0.741 175.479 174.700 0.064 0.000 2.100 173 T CA 0.655 62.779 62.100 0.040 0.000 3.413 173 T CB -1.459 67.430 68.868 0.036 0.000 0.496 173 T HN 1.062 nan 8.240 nan 0.000 0.661 174 G N 2.719 111.577 108.800 0.096 0.000 2.546 174 G HA2 0.229 4.189 3.960 -0.000 0.000 0.285 174 G HA3 0.229 4.189 3.960 -0.000 0.000 0.285 174 G C -0.591 174.444 174.900 0.226 0.000 1.105 174 G CA 0.628 45.826 45.100 0.163 0.000 1.189 174 G HN 1.233 nan 8.290 nan 0.000 0.534 175 Q N -0.671 119.251 119.800 0.203 0.000 2.683 175 Q HA 0.708 5.048 4.340 -0.000 0.000 0.302 175 Q C -0.279 175.675 176.000 -0.077 0.000 1.042 175 Q CA -1.085 54.800 55.803 0.137 0.000 0.773 175 Q CB 0.666 29.416 28.738 0.020 0.000 1.508 175 Q HN 0.345 nan 8.270 nan 0.000 0.459 176 Q N 0.376 119.940 119.800 -0.394 0.000 2.421 176 Q HA 0.278 4.617 4.340 -0.000 0.000 0.242 176 Q C 0.023 175.750 176.000 -0.455 0.000 1.024 176 Q CA 0.056 55.349 55.803 -0.849 0.000 0.891 176 Q CB 0.601 28.866 28.738 -0.789 0.000 1.222 176 Q HN 0.786 nan 8.270 nan 0.000 0.483 177 T N 1.445 115.806 114.554 -0.322 0.000 2.564 177 T HA -0.176 4.173 4.350 -0.000 0.000 0.264 177 T C 0.543 175.092 174.700 -0.252 0.000 1.100 177 T CA 1.703 63.669 62.100 -0.225 0.000 1.171 177 T CB 0.082 68.873 68.868 -0.128 0.000 0.863 177 T HN 0.512 nan 8.240 nan 0.000 0.430 178 T N -0.177 114.181 114.554 -0.328 0.000 2.865 178 T HA 0.571 4.921 4.350 -0.000 0.000 0.294 178 T C -1.090 173.289 174.700 -0.535 0.000 1.119 178 T CA -0.668 61.180 62.100 -0.419 0.000 1.007 178 T CB 2.354 70.932 68.868 -0.482 0.000 1.225 178 T HN 0.027 nan 8.240 nan 0.000 0.515 179 T N 2.216 116.382 114.554 -0.646 0.000 3.422 179 T HA 0.272 4.622 4.350 -0.000 0.000 0.327 179 T C -0.644 173.788 174.700 -0.447 0.000 0.840 179 T CA -0.656 61.162 62.100 -0.470 0.000 1.126 179 T CB -0.427 68.244 68.868 -0.329 0.000 1.008 179 T HN 0.471 nan 8.240 nan 0.000 0.485 180 F N 3.316 123.127 119.950 -0.232 0.000 2.464 180 F HA 0.135 4.662 4.527 -0.000 0.000 0.322 180 F C 1.791 177.421 175.800 -0.283 0.000 1.244 180 F CA -0.494 57.289 58.000 -0.362 0.000 0.954 180 F CB -0.876 37.617 39.000 -0.844 0.000 1.202 180 F HN 0.362 nan 8.300 nan 0.000 0.616 181 T N -0.692 113.899 114.554 0.061 0.000 2.862 181 T HA 0.883 5.233 4.350 -0.000 0.000 0.276 181 T C 0.626 175.488 174.700 0.269 0.000 0.974 181 T CA -0.123 62.062 62.100 0.141 0.000 0.966 181 T CB 2.130 71.056 68.868 0.097 0.000 1.072 181 T HN 0.602 nan 8.240 nan 0.000 0.538 182 G N -0.326 108.603 108.800 0.214 0.000 2.693 182 G HA2 0.191 4.151 3.960 -0.000 0.000 0.119 182 G HA3 0.191 4.151 3.960 -0.000 0.000 0.119 182 G C -0.769 174.224 174.900 0.155 0.000 1.063 182 G CA -0.480 44.766 45.100 0.244 0.000 1.405 182 G HN 0.854 nan 8.290 nan 0.000 0.626 183 H N 0.650 119.814 119.070 0.156 0.000 2.517 183 H HA 0.587 5.143 4.556 -0.000 0.000 0.346 183 H C 0.134 175.506 175.328 0.073 0.000 1.222 183 H CA 1.017 57.135 56.048 0.117 0.000 1.314 183 H CB 1.736 31.580 29.762 0.137 0.000 1.609 183 H HN 0.445 nan 8.280 nan 0.000 0.571 184 T N -1.002 113.673 114.554 0.201 0.000 3.380 184 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 184 T C 0.531 175.283 174.700 0.085 0.000 1.012 184 T CA -0.212 61.957 62.100 0.115 0.000 0.944 184 T CB 0.113 69.030 68.868 0.082 0.000 1.172 184 T HN 0.730 nan 8.240 nan 0.000 0.502 185 G N 0.060 108.908 108.800 0.080 0.000 2.430 185 G HA2 0.470 4.430 3.960 -0.000 0.000 0.300 185 G HA3 0.470 4.430 3.960 -0.000 0.000 0.300 185 G C -1.973 172.909 174.900 -0.029 0.000 1.330 185 G CA -0.887 44.228 45.100 0.025 0.000 0.813 185 G HN 0.138 nan 8.290 nan 0.000 0.487 186 D N -1.248 119.126 120.400 -0.042 0.000 2.390 186 D HA 0.361 5.001 4.640 -0.000 0.000 0.236 186 D C 0.229 176.445 176.300 -0.139 0.000 1.189 186 D CA 0.628 54.576 54.000 -0.087 0.000 0.887 186 D CB 1.279 42.068 40.800 -0.017 0.000 1.198 186 D HN 0.187 nan 8.370 nan 0.000 0.444 187 V N 2.914 122.725 119.914 -0.173 0.000 2.417 187 V HA 0.177 4.297 4.120 -0.000 0.000 0.291 187 V C 0.624 176.652 176.094 -0.110 0.000 1.024 187 V CA -0.338 61.855 62.300 -0.178 0.000 0.861 187 V CB 1.659 33.392 31.823 -0.150 0.000 0.985 187 V HN 0.623 nan 8.190 nan 0.000 0.436 188 M N 2.470 122.019 119.600 -0.085 0.000 2.552 188 M HA 0.232 4.712 4.480 -0.000 0.000 0.264 188 M C 0.740 177.026 176.300 -0.023 0.000 1.159 188 M CA 0.982 56.261 55.300 -0.034 0.000 1.176 188 M CB 0.594 33.182 32.600 -0.021 0.000 1.327 188 M HN 0.625 nan 8.290 nan 0.000 0.481 189 S N -0.570 115.116 115.700 -0.024 0.000 2.556 189 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 189 S C -1.826 172.784 174.600 0.017 0.000 1.135 189 S CA -0.957 57.239 58.200 -0.007 0.000 0.858 189 S CB 1.272 64.466 63.200 -0.010 0.000 1.114 189 S HN 0.150 nan 8.310 nan 0.000 0.468 190 L N 0.704 121.942 121.223 0.026 0.000 2.333 190 L HA 1.033 5.373 4.340 -0.000 0.000 0.263 190 L C -0.412 176.502 176.870 0.072 0.000 1.014 190 L CA -0.365 54.515 54.840 0.066 0.000 0.820 190 L CB 1.589 43.684 42.059 0.060 0.000 1.352 190 L HN 0.484 nan 8.230 nan 0.000 0.421 191 S N 1.242 117.018 115.700 0.126 0.000 2.579 191 S HA 0.880 5.350 4.470 -0.000 0.000 0.272 191 S C -1.997 172.791 174.600 0.314 0.000 1.141 191 S CA -0.476 57.832 58.200 0.180 0.000 0.843 191 S CB 1.511 64.795 63.200 0.141 0.000 1.122 191 S HN 0.859 nan 8.310 nan 0.000 0.468 192 L N 2.725 124.162 121.223 0.357 0.000 2.370 192 L HA 0.919 5.259 4.340 -0.000 0.000 0.266 192 L C -0.059 176.932 176.870 0.201 0.000 1.002 192 L CA -0.535 54.516 54.840 0.351 0.000 0.818 192 L CB 1.399 43.582 42.059 0.207 0.000 1.325 192 L HN 0.871 nan 8.230 nan 0.000 0.418 193 A N 4.714 127.520 122.820 -0.024 0.000 2.286 193 A HA 0.717 5.037 4.320 -0.000 0.000 0.286 193 A C -2.045 175.434 177.584 -0.175 0.000 1.097 193 A CA -1.063 50.721 52.037 -0.423 0.000 0.821 193 A CB 0.025 18.782 19.000 -0.406 0.000 1.076 193 A HN 0.714 nan 8.150 nan 0.000 0.490 194 P HA 0.057 nan 4.420 nan 0.000 0.245 194 P C -0.467 176.815 177.300 -0.031 0.000 1.212 194 P CA 0.993 64.050 63.100 -0.071 0.000 0.774 194 P CB 0.145 31.800 31.700 -0.074 0.000 0.999 195 D N -1.936 118.444 120.400 -0.032 0.000 3.060 195 D HA 0.006 4.646 4.640 -0.000 0.000 0.326 195 D C -0.330 175.980 176.300 0.017 0.000 1.253 195 D CA -0.277 53.721 54.000 -0.003 0.000 0.737 195 D CB -0.271 40.523 40.800 -0.010 0.000 1.260 195 D HN -0.161 nan 8.370 nan 0.000 0.542 196 T N 0.288 114.865 114.554 0.039 0.000 2.923 196 T HA -0.021 4.329 4.350 -0.000 0.000 0.320 196 T C 0.688 175.431 174.700 0.072 0.000 1.074 196 T CA 0.757 62.897 62.100 0.066 0.000 1.131 196 T CB 0.771 69.692 68.868 0.088 0.000 1.058 196 T HN 0.559 nan 8.240 nan 0.000 0.535 197 R N 1.624 122.181 120.500 0.095 0.000 2.283 197 R HA 0.250 4.590 4.340 -0.000 0.000 0.138 197 R C -0.920 175.464 176.300 0.140 0.000 0.575 197 R CA -0.219 55.951 56.100 0.116 0.000 0.876 197 R CB 0.171 30.521 30.300 0.083 0.000 1.284 197 R HN 0.531 nan 8.270 nan 0.000 0.489 198 L N 0.835 122.141 121.223 0.138 0.000 2.371 198 L HA 0.713 5.053 4.340 -0.000 0.000 0.262 198 L C -0.769 176.251 176.870 0.249 0.000 1.006 198 L CA -1.170 53.761 54.840 0.151 0.000 0.818 198 L CB 1.690 43.815 42.059 0.110 0.000 1.354 198 L HN -0.112 nan 8.230 nan 0.000 0.415 199 F N -0.147 119.920 119.950 0.196 0.000 2.664 199 F HA 0.950 5.477 4.527 -0.000 0.000 0.317 199 F C -1.138 174.790 175.800 0.212 0.000 1.108 199 F CA -1.267 56.868 58.000 0.225 0.000 0.957 199 F CB 1.262 40.328 39.000 0.110 0.000 1.365 199 F HN 0.131 nan 8.300 nan 0.000 0.475 200 V N 0.160 120.130 119.914 0.095 0.000 2.876 200 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 200 V C -0.717 175.417 176.094 0.067 0.000 1.085 200 V CA -0.555 61.684 62.300 -0.103 0.000 0.945 200 V CB 0.941 32.470 31.823 -0.490 0.000 1.017 200 V HN 1.198 nan 8.190 nan 0.000 0.428 201 S N 2.095 117.879 115.700 0.140 0.000 2.677 201 S HA 0.814 5.284 4.470 -0.000 0.000 0.283 201 S C -0.166 174.546 174.600 0.186 0.000 1.159 201 S CA 0.126 58.482 58.200 0.261 0.000 1.001 201 S CB 1.290 64.851 63.200 0.601 0.000 1.032 201 S HN 1.699 nan 8.310 nan 0.000 0.487 202 G N 1.750 110.586 108.800 0.060 0.000 2.437 202 G HA2 0.825 4.785 3.960 -0.000 0.000 0.319 202 G HA3 0.825 4.785 3.960 -0.000 0.000 0.319 202 G C -0.374 174.462 174.900 -0.107 0.000 1.158 202 G CA -0.463 44.650 45.100 0.021 0.000 0.899 202 G HN 1.388 nan 8.290 nan 0.000 0.502 203 A N -0.640 122.095 122.820 -0.143 0.000 2.593 203 A HA 0.502 4.822 4.320 -0.000 0.000 0.290 203 A C 0.347 177.868 177.584 -0.105 0.000 1.126 203 A CA -0.437 51.455 52.037 -0.241 0.000 0.695 203 A CB 0.670 19.375 19.000 -0.491 0.000 1.290 203 A HN 1.058 nan 8.150 nan 0.000 0.414 204 C N 0.750 120.000 119.300 -0.085 0.000 2.460 204 C HA 0.150 4.610 4.460 -0.000 0.000 0.322 204 C C 0.891 175.886 174.990 0.007 0.000 1.333 204 C CA 0.402 59.403 59.018 -0.028 0.000 1.631 204 C CB -2.396 25.336 27.740 -0.013 0.000 1.672 204 C HN 0.801 nan 8.230 nan 0.000 0.596 205 D N 0.506 120.925 120.400 0.031 0.000 2.327 205 D HA 0.298 4.938 4.640 -0.000 0.000 0.205 205 D C 1.377 177.728 176.300 0.084 0.000 0.989 205 D CA 0.956 55.002 54.000 0.077 0.000 0.873 205 D CB -0.186 40.696 40.800 0.137 0.000 0.955 205 D HN 0.396 nan 8.370 nan 0.000 0.515 206 A N -0.478 122.390 122.820 0.080 0.000 4.294 206 A HA 0.095 4.415 4.320 -0.000 0.000 0.174 206 A C 0.344 178.018 177.584 0.150 0.000 1.262 206 A CA 0.367 52.459 52.037 0.093 0.000 1.079 206 A CB -2.058 16.997 19.000 0.091 0.000 0.954 206 A HN 0.778 nan 8.150 nan 0.000 0.656 207 S N -1.247 114.552 115.700 0.165 0.000 2.535 207 S HA 0.903 5.373 4.470 -0.000 0.000 0.272 207 S C -0.234 174.491 174.600 0.208 0.000 1.149 207 S CA 0.400 58.706 58.200 0.176 0.000 0.888 207 S CB 1.408 64.706 63.200 0.164 0.000 1.110 207 S HN 2.121 nan 8.310 nan 0.000 0.463 208 A N 2.267 125.172 122.820 0.142 0.000 2.286 208 A HA 0.868 5.188 4.320 -0.000 0.000 0.286 208 A C 0.041 177.668 177.584 0.071 0.000 1.097 208 A CA -0.484 51.623 52.037 0.117 0.000 0.821 208 A CB 0.726 19.738 19.000 0.021 0.000 1.076 208 A HN 0.951 nan 8.150 nan 0.000 0.490 209 K N -0.764 119.605 120.400 -0.052 0.000 2.495 209 K HA 0.711 5.031 4.320 -0.000 0.000 0.268 209 K C -2.039 174.274 176.600 -0.478 0.000 1.008 209 K CA -0.556 55.535 56.287 -0.328 0.000 0.882 209 K CB 1.932 34.050 32.500 -0.636 0.000 1.443 209 K HN 0.514 nan 8.250 nan 0.000 0.447 210 L N 1.420 122.217 121.223 -0.711 0.000 2.431 210 L HA 0.667 5.007 4.340 -0.000 0.000 0.266 210 L C -2.152 174.324 176.870 -0.657 0.000 0.978 210 L CA -0.110 54.410 54.840 -0.532 0.000 0.822 210 L CB 1.351 43.298 42.059 -0.187 0.000 1.310 210 L HN 0.634 nan 8.230 nan 0.000 0.409 211 W N 2.579 123.654 121.300 -0.376 0.000 2.844 211 W HA 0.521 5.180 4.660 -0.001 0.000 0.340 211 W C -0.401 176.004 176.519 -0.189 0.000 1.093 211 W CA -0.666 56.468 57.345 -0.352 0.000 1.212 211 W CB 0.875 30.004 29.460 -0.552 0.000 1.422 211 W HN 0.453 nan 8.180 nan 0.000 0.515 212 D N 0.983 121.491 120.400 0.180 0.000 2.210 212 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 212 D C 0.519 177.025 176.300 0.343 0.000 1.078 212 D CA -0.050 54.075 54.000 0.208 0.000 0.875 212 D CB 2.455 43.349 40.800 0.158 0.000 1.175 212 D HN 0.242 nan 8.370 nan 0.000 0.440 213 V N 4.742 124.847 119.914 0.318 0.000 2.374 213 V HA -0.076 4.044 4.120 -0.000 0.000 0.241 213 V C 2.528 178.767 176.094 0.242 0.000 1.034 213 V CA 0.919 63.447 62.300 0.381 0.000 1.037 213 V CB -0.383 31.613 31.823 0.288 0.000 0.682 213 V HN 0.486 nan 8.190 nan 0.000 0.463 214 R N 0.408 121.007 120.500 0.164 0.000 2.082 214 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 214 R C 2.428 178.786 176.300 0.098 0.000 1.136 214 R CA 1.903 58.068 56.100 0.108 0.000 0.935 214 R CB -0.426 29.924 30.300 0.082 0.000 0.842 214 R HN 0.564 nan 8.270 nan 0.000 0.430 215 E N -1.489 118.776 120.200 0.108 0.000 2.049 215 E HA -0.162 4.187 4.350 -0.000 0.000 0.198 215 E C 1.333 177.980 176.600 0.079 0.000 1.007 215 E CA 1.568 58.021 56.400 0.088 0.000 0.809 215 E CB -0.101 29.650 29.700 0.084 0.000 0.749 215 E HN 0.644 nan 8.360 nan 0.000 0.450 216 G N 0.005 108.898 108.800 0.154 0.000 2.229 216 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.189 216 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.189 216 G C 0.357 175.381 174.900 0.206 0.000 1.000 216 G CA 0.245 45.381 45.100 0.060 0.000 0.663 216 G HN 0.106 nan 8.290 nan 0.000 0.493 217 M N -0.424 119.343 119.600 0.278 0.000 2.704 217 M HA 0.574 5.054 4.480 -0.000 0.000 0.284 217 M C -0.572 175.857 176.300 0.215 0.000 1.275 217 M CA -0.718 54.722 55.300 0.233 0.000 0.811 217 M CB 2.383 35.044 32.600 0.102 0.000 1.741 217 M HN 0.269 nan 8.290 nan 0.000 0.458 218 C N 1.327 120.653 119.300 0.043 0.000 2.281 218 C HA 0.473 4.932 4.460 -0.000 0.000 0.325 218 C C 1.262 176.113 174.990 -0.232 0.000 1.282 218 C CA -0.362 58.505 59.018 -0.252 0.000 1.640 218 C CB 0.462 27.917 27.740 -0.476 0.000 2.288 218 C HN 0.913 nan 8.230 nan 0.000 0.507 219 R N 2.006 122.356 120.500 -0.250 0.000 2.052 219 R HA 0.151 4.491 4.340 -0.000 0.000 0.224 219 R C 0.169 176.348 176.300 -0.201 0.000 1.149 219 R CA 0.873 56.879 56.100 -0.158 0.000 0.962 219 R CB 0.089 30.337 30.300 -0.087 0.000 0.856 219 R HN 0.717 nan 8.270 nan 0.000 0.433 220 Q N -0.440 119.193 119.800 -0.279 0.000 2.309 220 Q HA 0.270 4.610 4.340 -0.000 0.000 0.273 220 Q C -1.611 174.065 176.000 -0.541 0.000 1.040 220 Q CA -0.334 55.241 55.803 -0.380 0.000 0.834 220 Q CB 3.050 31.564 28.738 -0.374 0.000 1.345 220 Q HN -0.060 nan 8.270 nan 0.000 0.414 221 T N 2.210 116.439 114.554 -0.541 0.000 2.799 221 T HA 0.547 4.897 4.350 -0.000 0.000 0.286 221 T C -0.987 173.428 174.700 -0.475 0.000 0.973 221 T CA -0.126 61.696 62.100 -0.463 0.000 1.035 221 T CB 0.224 68.917 68.868 -0.292 0.000 0.932 221 T HN 0.268 nan 8.240 nan 0.000 0.469 222 F N 2.641 122.542 119.950 -0.082 0.000 2.430 222 F HA 0.353 4.880 4.527 0.000 0.000 0.362 222 F C 1.116 176.911 175.800 -0.009 0.000 1.103 222 F CA -1.018 56.955 58.000 -0.044 0.000 1.045 222 F CB 1.346 40.253 39.000 -0.155 0.000 1.276 222 F HN 0.528 nan 8.300 nan 0.000 0.444 223 T N -0.877 113.800 114.554 0.205 0.000 2.912 223 T HA 0.730 5.080 4.350 -0.000 0.000 0.280 223 T C 0.631 175.444 174.700 0.188 0.000 0.989 223 T CA -0.145 62.057 62.100 0.171 0.000 0.995 223 T CB 1.722 70.655 68.868 0.109 0.000 1.077 223 T HN 1.090 nan 8.240 nan 0.000 0.531 224 G N 0.678 109.569 108.800 0.152 0.000 2.247 224 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.111 224 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.111 224 G C -0.415 174.539 174.900 0.090 0.000 1.045 224 G CA -0.525 44.634 45.100 0.099 0.000 0.715 224 G HN 0.988 nan 8.290 nan 0.000 0.485 225 H N -0.617 118.507 119.070 0.091 0.000 2.731 225 H HA 0.610 5.166 4.556 -0.001 0.000 0.368 225 H C 0.379 175.739 175.328 0.055 0.000 1.168 225 H CA -0.471 55.620 56.048 0.072 0.000 1.181 225 H CB 2.358 32.170 29.762 0.084 0.000 1.743 225 H HN 0.264 nan 8.280 nan 0.000 0.547 226 E N 0.271 120.586 120.200 0.192 0.000 2.641 226 E HA 0.187 4.537 4.350 -0.000 0.000 0.224 226 E C -0.571 176.071 176.600 0.069 0.000 0.951 226 E CA -0.061 56.406 56.400 0.111 0.000 1.102 226 E CB 0.914 30.673 29.700 0.099 0.000 1.091 226 E HN 0.361 nan 8.360 nan 0.000 0.507 227 S N -0.464 115.265 115.700 0.047 0.000 2.615 227 S HA 0.182 4.652 4.470 -0.000 0.000 0.268 227 S C -1.892 172.667 174.600 -0.068 0.000 1.146 227 S CA -0.937 57.261 58.200 -0.004 0.000 0.818 227 S CB 0.765 63.962 63.200 -0.006 0.000 1.111 227 S HN 0.051 nan 8.310 nan 0.000 0.465 228 D N 1.783 122.148 120.400 -0.058 0.000 2.449 228 D HA 0.290 4.930 4.640 -0.000 0.000 0.236 228 D C 0.100 176.329 176.300 -0.119 0.000 1.149 228 D CA 0.606 54.567 54.000 -0.065 0.000 0.878 228 D CB 0.139 40.915 40.800 -0.040 0.000 1.198 228 D HN 0.476 nan 8.370 nan 0.000 0.446 229 I N 1.292 121.795 120.570 -0.112 0.000 2.577 229 I HA 0.288 4.458 4.170 -0.000 0.000 0.305 229 I C 0.857 176.930 176.117 -0.073 0.000 0.986 229 I CA -0.563 60.667 61.300 -0.117 0.000 1.189 229 I CB 1.300 39.249 38.000 -0.085 0.000 1.355 229 I HN 0.221 nan 8.210 nan 0.000 0.476 230 N N 1.691 120.352 118.700 -0.065 0.000 2.798 230 N HA 0.237 4.977 4.740 -0.000 0.000 0.341 230 N C -0.197 175.286 175.510 -0.044 0.000 0.704 230 N CA 0.144 53.161 53.050 -0.055 0.000 1.540 230 N CB 0.029 38.471 38.487 -0.076 0.000 1.182 230 N HN 0.680 nan 8.380 nan 0.000 1.597 231 A N 0.625 123.415 122.820 -0.049 0.000 2.246 231 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 231 A C -0.813 176.766 177.584 -0.008 0.000 1.103 231 A CA 0.086 52.105 52.037 -0.028 0.000 0.844 231 A CB 0.515 19.501 19.000 -0.024 0.000 1.136 231 A HN 0.317 nan 8.150 nan 0.000 0.500 232 I N -1.064 119.508 120.570 0.003 0.000 2.763 232 I HA 0.348 4.518 4.170 -0.000 0.000 0.279 232 I C -1.361 174.776 176.117 0.034 0.000 1.495 232 I CA 0.383 61.684 61.300 0.001 0.000 1.125 232 I CB 1.212 39.199 38.000 -0.023 0.000 1.467 232 I HN 0.905 nan 8.210 nan 0.000 0.423 233 C N 7.068 126.408 119.300 0.066 0.000 3.006 233 C HA 0.687 5.146 4.460 -0.000 0.000 0.359 233 C C -1.590 173.577 174.990 0.295 0.000 1.103 233 C CA -0.570 58.546 59.018 0.163 0.000 1.286 233 C CB 0.829 28.637 27.740 0.113 0.000 1.694 233 C HN 0.607 nan 8.230 nan 0.000 0.511 234 F N 3.653 123.783 119.950 0.300 0.000 2.470 234 F HA 0.693 5.220 4.527 -0.000 0.000 0.329 234 F C -0.241 175.746 175.800 0.313 0.000 1.072 234 F CA -0.803 57.377 58.000 0.301 0.000 0.989 234 F CB 1.390 40.508 39.000 0.196 0.000 1.193 234 F HN 0.650 nan 8.300 nan 0.000 0.481 235 F N 5.323 125.498 119.950 0.376 0.000 2.377 235 F HA 0.430 4.956 4.527 -0.000 0.000 0.328 235 F C -1.692 174.092 175.800 -0.027 0.000 1.094 235 F CA -2.397 55.587 58.000 -0.028 0.000 1.093 235 F CB 1.361 40.335 39.000 -0.043 0.000 1.214 235 F HN 0.315 nan 8.300 nan 0.000 0.518 236 P HA -0.115 nan 4.420 nan 0.000 0.234 236 P C -0.338 176.889 177.300 -0.123 0.000 1.162 236 P CA 1.493 64.386 63.100 -0.344 0.000 0.759 236 P CB 0.021 31.432 31.700 -0.481 0.000 0.813 237 N N -2.854 115.850 118.700 0.006 0.000 2.200 237 N HA 0.140 4.879 4.740 -0.000 0.000 0.233 237 N C 0.980 176.539 175.510 0.081 0.000 1.236 237 N CA 0.836 53.923 53.050 0.061 0.000 0.845 237 N CB 0.181 38.748 38.487 0.133 0.000 1.257 237 N HN -0.036 nan 8.380 nan 0.000 0.472 238 G N -0.314 108.571 108.800 0.142 0.000 2.240 238 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.181 238 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.181 238 G C -0.169 174.829 174.900 0.164 0.000 1.028 238 G CA 0.050 45.177 45.100 0.045 0.000 0.760 238 G HN 0.367 nan 8.290 nan 0.000 0.508 239 N N -0.613 118.226 118.700 0.233 0.000 2.113 239 N HA 0.542 5.282 4.740 -0.000 0.000 0.223 239 N C 0.455 176.077 175.510 0.186 0.000 1.310 239 N CA 0.488 53.649 53.050 0.184 0.000 0.896 239 N CB 1.267 39.815 38.487 0.102 0.000 1.097 239 N HN 0.623 nan 8.380 nan 0.000 0.507 240 A N 0.673 123.637 122.820 0.241 0.000 2.593 240 A HA 0.755 5.075 4.320 -0.000 0.000 0.290 240 A C -1.876 175.902 177.584 0.322 0.000 1.126 240 A CA -0.577 51.562 52.037 0.170 0.000 0.695 240 A CB 0.908 19.886 19.000 -0.036 0.000 1.290 240 A HN 0.158 nan 8.150 nan 0.000 0.414 241 F N -1.814 118.186 119.950 0.083 0.000 2.613 241 F HA 0.928 5.455 4.527 -0.000 0.000 0.310 241 F C -0.229 175.639 175.800 0.113 0.000 1.085 241 F CA -0.667 57.348 58.000 0.025 0.000 0.945 241 F CB 1.300 40.102 39.000 -0.330 0.000 1.298 241 F HN 1.003 nan 8.300 nan 0.000 0.455 242 A N 1.053 124.074 122.820 0.336 0.000 2.387 242 A HA 0.971 5.290 4.320 -0.000 0.000 0.298 242 A C -0.744 176.962 177.584 0.203 0.000 1.165 242 A CA -0.378 51.796 52.037 0.229 0.000 0.814 242 A CB 1.456 20.533 19.000 0.129 0.000 1.357 242 A HN 1.533 nan 8.150 nan 0.000 0.443 243 T N -1.946 112.708 114.554 0.167 0.000 3.395 243 T HA 0.636 4.986 4.350 -0.000 0.000 0.330 243 T C -0.324 174.469 174.700 0.156 0.000 1.076 243 T CA 0.142 62.354 62.100 0.186 0.000 1.070 243 T CB 0.875 69.935 68.868 0.320 0.000 1.119 243 T HN 1.714 nan 8.240 nan 0.000 0.462 244 G N 0.714 109.542 108.800 0.048 0.000 2.473 244 G HA2 0.770 4.730 3.960 -0.000 0.000 0.321 244 G HA3 0.770 4.730 3.960 -0.000 0.000 0.321 244 G C -0.929 173.899 174.900 -0.120 0.000 1.200 244 G CA -0.682 44.407 45.100 -0.018 0.000 0.963 244 G HN 0.982 nan 8.290 nan 0.000 0.483 245 S N -1.386 114.218 115.700 -0.160 0.000 2.843 245 S HA 0.513 4.983 4.470 -0.000 0.000 0.301 245 S C -0.861 173.660 174.600 -0.132 0.000 1.206 245 S CA -0.438 57.612 58.200 -0.250 0.000 0.875 245 S CB 1.680 64.525 63.200 -0.592 0.000 1.248 245 S HN 0.354 nan 8.310 nan 0.000 0.555 246 D N 0.398 120.727 120.400 -0.120 0.000 2.469 246 D HA 0.237 4.876 4.640 -0.000 0.000 0.213 246 D C 0.482 176.775 176.300 -0.011 0.000 1.135 246 D CA 0.047 54.017 54.000 -0.049 0.000 0.834 246 D CB 0.096 40.870 40.800 -0.044 0.000 1.009 246 D HN 0.365 nan 8.370 nan 0.000 0.507 247 D N 1.623 122.022 120.400 -0.002 0.000 2.207 247 D HA -0.157 4.483 4.640 -0.000 0.000 0.262 247 D C 0.823 177.170 176.300 0.078 0.000 1.356 247 D CA 1.655 55.690 54.000 0.059 0.000 1.126 247 D CB -0.005 40.865 40.800 0.116 0.000 1.921 247 D HN 0.167 nan 8.370 nan 0.000 0.634 248 A N -0.682 122.204 122.820 0.110 0.000 3.318 248 A HA 0.447 4.767 4.320 -0.000 0.000 0.209 248 A C -0.622 177.080 177.584 0.197 0.000 1.102 248 A CA -0.092 52.026 52.037 0.136 0.000 1.128 248 A CB -0.060 19.022 19.000 0.137 0.000 1.310 248 A HN 0.297 nan 8.150 nan 0.000 0.726 249 T N -2.503 112.150 114.554 0.164 0.000 3.105 249 T HA 0.539 4.889 4.350 -0.000 0.000 0.321 249 T C 0.447 175.261 174.700 0.190 0.000 1.135 249 T CA -0.177 62.021 62.100 0.163 0.000 1.053 249 T CB 0.790 69.779 68.868 0.202 0.000 1.133 249 T HN 0.448 nan 8.240 nan 0.000 0.463 250 C N 1.992 121.372 119.300 0.133 0.000 4.049 250 C HA 0.825 5.285 4.460 -0.000 0.000 0.121 250 C C 0.492 175.585 174.990 0.173 0.000 2.309 250 C CA -0.708 58.419 59.018 0.182 0.000 1.549 250 C CB -0.921 26.849 27.740 0.051 0.000 2.262 250 C HN 1.152 nan 8.230 nan 0.000 0.287 251 R N -1.052 119.527 120.500 0.132 0.000 5.082 251 R HA 0.367 4.707 4.340 -0.000 0.000 0.241 251 R C -1.754 174.598 176.300 0.087 0.000 0.927 251 R CA -0.461 55.636 56.100 -0.005 0.000 1.151 251 R CB -0.624 29.547 30.300 -0.214 0.000 1.325 251 R HN 0.520 nan 8.270 nan 0.000 0.636 252 L N 0.511 121.651 121.223 -0.139 0.000 2.322 252 L HA 0.901 5.241 4.340 -0.000 0.000 0.252 252 L C -1.758 174.873 176.870 -0.398 0.000 1.055 252 L CA -0.543 54.242 54.840 -0.093 0.000 0.849 252 L CB 2.369 44.425 42.059 -0.006 0.000 1.446 252 L HN 0.562 nan 8.230 nan 0.000 0.416 253 F N 0.920 120.614 119.950 -0.428 0.000 2.639 253 F HA 0.355 4.881 4.527 -0.000 0.000 0.326 253 F C -0.839 174.648 175.800 -0.521 0.000 1.150 253 F CA -0.841 56.783 58.000 -0.626 0.000 1.057 253 F CB 1.468 39.764 39.000 -1.174 0.000 1.300 253 F HN 0.382 nan 8.300 nan 0.000 0.486 254 D N 2.761 123.046 120.400 -0.192 0.000 2.217 254 D HA 0.395 5.035 4.640 -0.000 0.000 0.248 254 D C 0.234 176.539 176.300 0.008 0.000 1.008 254 D CA -0.276 53.668 54.000 -0.094 0.000 0.914 254 D CB 2.252 43.007 40.800 -0.074 0.000 1.182 254 D HN 0.549 nan 8.370 nan 0.000 0.451 255 L N 2.324 123.585 121.223 0.063 0.000 2.513 255 L HA 0.118 4.458 4.340 -0.000 0.000 0.222 255 L C 1.712 178.661 176.870 0.133 0.000 1.096 255 L CA 0.473 55.406 54.840 0.155 0.000 0.857 255 L CB 0.278 42.439 42.059 0.170 0.000 1.026 255 L HN 0.268 nan 8.230 nan 0.000 0.469 256 R N -0.844 119.703 120.500 0.078 0.000 2.287 256 R HA 0.221 4.561 4.340 -0.000 0.000 0.197 256 R C 1.975 178.298 176.300 0.038 0.000 0.900 256 R CA 0.701 56.833 56.100 0.054 0.000 1.052 256 R CB -0.065 30.257 30.300 0.036 0.000 1.117 256 R HN 0.091 nan 8.270 nan 0.000 0.568 257 A N 1.339 124.177 122.820 0.030 0.000 2.248 257 A HA -0.082 4.238 4.320 -0.000 0.000 0.210 257 A C -0.198 177.414 177.584 0.047 0.000 1.174 257 A CA 0.644 52.695 52.037 0.023 0.000 0.750 257 A CB -0.491 18.509 19.000 0.000 0.000 0.780 257 A HN 0.291 nan 8.150 nan 0.000 0.478 258 D N -0.380 120.080 120.400 0.099 0.000 2.829 258 D HA -0.171 4.469 4.640 -0.000 0.000 0.219 258 D C 0.282 176.712 176.300 0.217 0.000 1.239 258 D CA 1.873 55.975 54.000 0.170 0.000 0.685 258 D CB -0.963 39.868 40.800 0.053 0.000 0.950 258 D HN 0.954 nan 8.370 nan 0.000 0.398 259 Q N -2.517 117.425 119.800 0.236 0.000 3.104 259 Q HA 0.241 4.581 4.340 -0.000 0.000 0.331 259 Q C -1.000 174.979 176.000 -0.035 0.000 0.844 259 Q CA -1.099 54.801 55.803 0.162 0.000 0.870 259 Q CB 0.715 29.488 28.738 0.058 0.000 1.484 259 Q HN 0.056 nan 8.270 nan 0.000 0.489 260 E N 0.338 120.413 120.200 -0.209 0.000 2.266 260 E HA 0.371 4.721 4.350 -0.000 0.000 0.277 260 E C -0.298 176.084 176.600 -0.363 0.000 1.018 260 E CA -0.300 55.767 56.400 -0.554 0.000 0.840 260 E CB 0.787 30.149 29.700 -0.563 0.000 1.082 260 E HN 0.596 nan 8.360 nan 0.000 0.395 261 L N 3.484 124.473 121.223 -0.390 0.000 2.638 261 L HA 0.388 4.728 4.340 -0.000 0.000 0.232 261 L C 0.355 177.054 176.870 -0.285 0.000 1.099 261 L CA -0.074 54.603 54.840 -0.272 0.000 0.883 261 L CB 0.319 42.251 42.059 -0.211 0.000 1.136 261 L HN 0.576 nan 8.230 nan 0.000 0.492 262 M N -1.038 118.343 119.600 -0.365 0.000 2.790 262 M HA 0.440 4.920 4.480 -0.000 0.000 0.272 262 M C -1.756 174.245 176.300 -0.500 0.000 1.168 262 M CA 0.023 55.083 55.300 -0.400 0.000 0.829 262 M CB 2.528 34.896 32.600 -0.386 0.000 1.675 262 M HN -0.209 nan 8.290 nan 0.000 0.505 263 T N 1.725 115.916 114.554 -0.605 0.000 2.933 263 T HA 0.681 5.031 4.350 -0.000 0.000 0.305 263 T C -2.019 172.253 174.700 -0.712 0.000 1.092 263 T CA -0.427 61.337 62.100 -0.561 0.000 1.008 263 T CB 1.173 69.855 68.868 -0.311 0.000 1.102 263 T HN 0.477 nan 8.240 nan 0.000 0.469 264 Y N 1.171 121.292 120.300 -0.299 0.000 2.327 264 Y HA 0.663 5.212 4.550 -0.000 0.000 0.325 264 Y C 0.249 175.881 175.900 -0.447 0.000 0.999 264 Y CA -0.682 57.066 58.100 -0.587 0.000 1.195 264 Y CB 2.022 39.856 38.460 -1.044 0.000 1.132 264 Y HN 0.694 nan 8.280 nan 0.000 0.455 265 S N 2.519 118.184 115.700 -0.058 0.000 2.606 265 S HA 0.498 4.968 4.470 -0.000 0.000 0.290 265 S C -2.586 172.175 174.600 0.269 0.000 1.103 265 S CA -0.462 57.806 58.200 0.113 0.000 0.870 265 S CB 1.005 64.223 63.200 0.030 0.000 1.077 265 S HN 0.712 nan 8.310 nan 0.000 0.448 266 H N 1.971 121.128 119.070 0.145 0.000 3.026 266 H HA 0.443 4.998 4.556 -0.001 0.000 0.352 266 H C -0.948 174.417 175.328 0.062 0.000 1.090 266 H CA -0.397 55.721 56.048 0.117 0.000 1.268 266 H CB 1.489 31.329 29.762 0.130 0.000 1.816 266 H HN 0.724 nan 8.280 nan 0.000 0.518 267 D N 1.992 122.342 120.400 -0.084 0.000 2.352 267 D HA -0.020 4.620 4.640 -0.000 0.000 0.238 267 D C 0.460 176.486 176.300 -0.457 0.000 1.286 267 D CA 0.490 54.364 54.000 -0.209 0.000 0.923 267 D CB 0.556 41.262 40.800 -0.157 0.000 1.146 267 D HN 0.654 nan 8.370 nan 0.000 0.471 268 N N -1.436 117.085 118.700 -0.298 0.000 2.972 268 N HA -0.166 4.574 4.740 -0.000 0.000 0.225 268 N C -0.740 174.673 175.510 -0.161 0.000 0.883 268 N CA 0.811 53.671 53.050 -0.316 0.000 1.010 268 N CB -0.866 37.242 38.487 -0.632 0.000 1.052 268 N HN 0.401 nan 8.380 nan 0.000 0.598 269 I N 0.956 121.484 120.570 -0.071 0.000 2.439 269 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 269 I C 0.504 176.633 176.117 0.020 0.000 1.021 269 I CA -0.422 60.872 61.300 -0.009 0.000 1.091 269 I CB 1.336 39.382 38.000 0.076 0.000 1.242 269 I HN -0.088 nan 8.210 nan 0.000 0.439 270 I N 3.723 124.299 120.570 0.009 0.000 4.225 270 I HA 0.243 4.413 4.170 -0.000 0.000 0.327 270 I C 0.077 176.217 176.117 0.039 0.000 1.422 270 I CA 0.289 61.603 61.300 0.023 0.000 1.150 270 I CB 0.779 38.778 38.000 -0.002 0.000 1.192 270 I HN 0.397 nan 8.210 nan 0.000 0.440 271 C N 1.437 120.775 119.300 0.063 0.000 2.498 271 C HA 0.776 5.235 4.460 -0.000 0.000 0.316 271 C C 1.225 176.286 174.990 0.120 0.000 1.209 271 C CA -0.600 58.452 59.018 0.057 0.000 1.518 271 C CB 0.918 28.680 27.740 0.037 0.000 2.147 271 C HN 0.562 nan 8.230 nan 0.000 0.483 272 G N 2.182 111.025 108.800 0.072 0.000 2.489 272 G HA2 0.443 4.403 3.960 -0.000 0.000 0.271 272 G HA3 0.443 4.403 3.960 -0.000 0.000 0.271 272 G C 0.627 175.511 174.900 -0.027 0.000 1.427 272 G CA -0.121 45.010 45.100 0.052 0.000 1.057 272 G HN 0.496 nan 8.290 nan 0.000 0.532 273 I N -0.517 119.987 120.570 -0.111 0.000 5.379 273 I HA 0.227 4.397 4.170 -0.000 0.000 0.163 273 I C 1.388 177.352 176.117 -0.255 0.000 0.944 273 I CA 0.654 61.806 61.300 -0.246 0.000 1.448 273 I CB -1.001 36.898 38.000 -0.169 0.000 1.292 273 I HN 0.545 nan 8.210 nan 0.000 0.446 274 T N 1.476 115.923 114.554 -0.177 0.000 2.591 274 T HA -0.068 4.282 4.350 -0.000 0.000 0.505 274 T C -0.595 174.030 174.700 -0.124 0.000 0.818 274 T CA 0.469 62.491 62.100 -0.130 0.000 2.679 274 T CB -1.178 67.613 68.868 -0.129 0.000 1.740 274 T HN 0.790 nan 8.240 nan 0.000 0.573 275 S N -1.141 114.511 115.700 -0.080 0.000 3.488 275 S HA 0.046 4.516 4.470 -0.000 0.000 0.820 275 S C -0.052 174.507 174.600 -0.069 0.000 0.493 275 S CA -0.181 57.993 58.200 -0.044 0.000 1.476 275 S CB -1.204 61.983 63.200 -0.021 0.000 0.932 275 S HN 2.080 nan 8.310 nan 0.000 1.058 276 V N 0.016 119.901 119.914 -0.048 0.000 2.667 276 V HA 1.049 5.169 4.120 -0.000 0.000 0.308 276 V C 0.301 176.370 176.094 -0.042 0.000 1.048 276 V CA -0.229 62.027 62.300 -0.074 0.000 0.928 276 V CB 2.130 33.897 31.823 -0.093 0.000 1.004 276 V HN 0.978 nan 8.190 nan 0.000 0.444 277 S N 2.245 117.894 115.700 -0.084 0.000 2.636 277 S HA 0.852 5.321 4.470 -0.000 0.000 0.268 277 S C -2.022 172.537 174.600 -0.068 0.000 1.159 277 S CA -0.379 57.822 58.200 0.002 0.000 0.815 277 S CB 1.639 64.891 63.200 0.088 0.000 1.130 277 S HN 0.792 nan 8.310 nan 0.000 0.471 278 F N 1.857 121.838 119.950 0.052 0.000 2.574 278 F HA 0.424 4.951 4.527 -0.000 0.000 0.313 278 F C 0.413 176.211 175.800 -0.003 0.000 1.130 278 F CA -0.483 57.530 58.000 0.023 0.000 0.936 278 F CB 1.999 40.999 39.000 0.000 0.000 1.219 278 F HN 0.543 nan 8.300 nan 0.000 0.445 279 S N 2.679 118.486 115.700 0.178 0.000 2.558 279 S HA -0.137 4.333 4.470 -0.000 0.000 0.297 279 S C 1.328 175.951 174.600 0.038 0.000 1.283 279 S CA -0.279 57.969 58.200 0.081 0.000 1.044 279 S CB 0.229 63.465 63.200 0.060 0.000 0.789 279 S HN 0.823 nan 8.310 nan 0.000 0.500 280 K N 0.774 121.171 120.400 -0.005 0.000 2.619 280 K HA -0.283 4.037 4.320 -0.000 0.000 0.196 280 K C 1.077 177.608 176.600 -0.116 0.000 1.045 280 K CA 1.509 57.764 56.287 -0.054 0.000 0.922 280 K CB -0.427 32.046 32.500 -0.045 0.000 0.770 280 K HN 0.810 nan 8.250 nan 0.000 0.526 281 S N -3.919 111.684 115.700 -0.163 0.000 2.857 281 S HA 0.189 4.659 4.470 -0.000 0.000 0.238 281 S C 0.772 175.233 174.600 -0.231 0.000 0.875 281 S CA 0.507 58.609 58.200 -0.163 0.000 1.368 281 S CB 0.339 63.502 63.200 -0.062 0.000 1.238 281 S HN 0.504 nan 8.310 nan 0.000 0.635 282 G N 2.672 111.215 108.800 -0.428 0.000 2.347 282 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.247 282 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.247 282 G C 0.922 175.874 174.900 0.087 0.000 1.037 282 G CA 0.755 45.598 45.100 -0.429 0.000 0.622 282 G HN 0.750 nan 8.290 nan 0.000 0.521 283 R N 0.154 120.714 120.500 0.100 0.000 2.237 283 R HA 0.415 4.755 4.340 -0.000 0.000 0.219 283 R C 0.650 177.075 176.300 0.207 0.000 1.080 283 R CA 1.027 57.221 56.100 0.156 0.000 0.995 283 R CB -0.102 30.258 30.300 0.101 0.000 0.875 283 R HN 0.407 nan 8.270 nan 0.000 0.462 284 L N 0.746 122.122 121.223 0.253 0.000 2.526 284 L HA 0.356 4.696 4.340 -0.000 0.000 0.263 284 L C -1.906 175.075 176.870 0.186 0.000 0.943 284 L CA -1.190 53.754 54.840 0.174 0.000 0.859 284 L CB 2.203 44.334 42.059 0.120 0.000 1.313 284 L HN 0.008 nan 8.230 nan 0.000 0.406 285 L N 5.293 126.546 121.223 0.050 0.000 2.342 285 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 285 L C -0.815 176.030 176.870 -0.042 0.000 0.997 285 L CA -0.231 54.506 54.840 -0.171 0.000 0.838 285 L CB 1.336 43.185 42.059 -0.350 0.000 1.224 285 L HN 0.330 nan 8.230 nan 0.000 0.416 286 L N 4.173 125.371 121.223 -0.041 0.000 2.350 286 L HA 0.874 5.214 4.340 -0.000 0.000 0.275 286 L C 0.047 176.925 176.870 0.013 0.000 1.099 286 L CA -0.628 54.218 54.840 0.010 0.000 0.808 286 L CB 0.945 43.001 42.059 -0.005 0.000 1.149 286 L HN 0.791 nan 8.230 nan 0.000 0.442 287 A N 1.729 124.598 122.820 0.081 0.000 2.437 287 A HA 0.778 5.098 4.320 -0.000 0.000 0.293 287 A C -0.239 177.345 177.584 0.001 0.000 1.038 287 A CA -0.219 51.827 52.037 0.015 0.000 0.708 287 A CB 1.730 20.753 19.000 0.038 0.000 1.251 287 A HN 0.860 nan 8.150 nan 0.000 0.409 288 G N 0.180 108.908 108.800 -0.121 0.000 2.473 288 G HA2 0.664 4.623 3.960 -0.000 0.000 0.321 288 G HA3 0.664 4.623 3.960 -0.000 0.000 0.321 288 G C -1.415 173.368 174.900 -0.195 0.000 1.200 288 G CA -0.499 44.577 45.100 -0.039 0.000 0.963 288 G HN 0.544 nan 8.290 nan 0.000 0.483 289 Y N -0.965 119.342 120.300 0.012 0.000 2.576 289 Y HA 0.315 4.865 4.550 0.000 0.000 0.346 289 Y C 0.271 176.146 175.900 -0.041 0.000 1.018 289 Y CA -0.836 57.260 58.100 -0.006 0.000 1.050 289 Y CB 2.627 41.094 38.460 0.012 0.000 1.280 289 Y HN 0.427 nan 8.280 nan 0.000 0.474 290 D N 0.892 121.350 120.400 0.096 0.000 2.323 290 D HA 0.029 4.669 4.640 -0.000 0.000 0.239 290 D C -0.287 175.988 176.300 -0.041 0.000 1.129 290 D CA 0.571 54.546 54.000 -0.042 0.000 0.865 290 D CB -0.280 40.481 40.800 -0.064 0.000 0.913 290 D HN 0.634 nan 8.370 nan 0.000 0.517 291 D N -1.634 118.754 120.400 -0.020 0.000 2.658 291 D HA 0.099 4.739 4.640 -0.000 0.000 0.243 291 D C 0.437 176.679 176.300 -0.096 0.000 1.159 291 D CA -0.688 53.143 54.000 -0.282 0.000 1.084 291 D CB -0.464 40.194 40.800 -0.236 0.000 1.227 291 D HN -0.031 nan 8.370 nan 0.000 0.636 292 F N -1.342 118.642 119.950 0.057 0.000 2.664 292 F HA 0.484 5.010 4.527 -0.001 0.000 0.301 292 F C 0.132 176.006 175.800 0.124 0.000 1.126 292 F CA -0.767 57.285 58.000 0.087 0.000 1.373 292 F CB -0.865 38.201 39.000 0.110 0.000 1.042 292 F HN 0.045 nan 8.300 nan 0.000 0.535 293 N N -0.663 118.183 118.700 0.244 0.000 2.935 293 N HA 0.440 5.180 4.740 -0.000 0.000 0.248 293 N C -2.146 173.439 175.510 0.125 0.000 1.276 293 N CA -0.653 52.471 53.050 0.123 0.000 0.906 293 N CB 1.803 40.317 38.487 0.044 0.000 1.564 293 N HN 0.167 nan 8.380 nan 0.000 0.500 294 C N 2.509 121.822 119.300 0.022 0.000 2.679 294 C HA 0.542 5.002 4.460 -0.000 0.000 0.354 294 C C -1.508 173.435 174.990 -0.077 0.000 1.067 294 C CA -0.783 58.253 59.018 0.030 0.000 1.317 294 C CB -0.456 27.251 27.740 -0.054 0.000 1.843 294 C HN 0.656 nan 8.230 nan 0.000 0.459 295 N N 3.933 122.634 118.700 0.002 0.000 2.422 295 N HA 0.354 5.094 4.740 -0.000 0.000 0.266 295 N C -0.179 175.217 175.510 -0.190 0.000 1.007 295 N CA -0.095 52.843 53.050 -0.187 0.000 0.941 295 N CB 2.081 40.431 38.487 -0.229 0.000 1.115 295 N HN 0.653 nan 8.380 nan 0.000 0.492 296 V N 2.961 122.725 119.914 -0.250 0.000 2.572 296 V HA 0.166 4.286 4.120 -0.000 0.000 0.291 296 V C -0.261 175.696 176.094 -0.229 0.000 1.039 296 V CA -0.099 62.101 62.300 -0.167 0.000 1.055 296 V CB -0.250 31.494 31.823 -0.131 0.000 0.969 296 V HN 0.533 nan 8.190 nan 0.000 0.482 297 W N 1.516 122.775 121.300 -0.069 0.000 2.719 297 W HA 0.534 5.196 4.660 0.002 0.000 0.352 297 W C -0.103 176.405 176.519 -0.019 0.000 1.085 297 W CA -0.848 56.464 57.345 -0.056 0.000 1.187 297 W CB 0.624 30.026 29.460 -0.097 0.000 1.417 297 W HN 0.405 nan 8.180 nan 0.000 0.557 298 D N 0.320 120.876 120.400 0.261 0.000 2.210 298 D HA 0.378 5.017 4.640 -0.000 0.000 0.249 298 D C 0.564 177.004 176.300 0.234 0.000 1.062 298 D CA -0.010 54.104 54.000 0.190 0.000 0.891 298 D CB 2.293 43.191 40.800 0.163 0.000 1.186 298 D HN 0.511 nan 8.370 nan 0.000 0.432 299 A N 3.311 126.257 122.820 0.211 0.000 2.123 299 A HA 0.076 4.396 4.320 -0.000 0.000 0.214 299 A C 1.575 179.333 177.584 0.290 0.000 1.152 299 A CA 0.690 52.870 52.037 0.238 0.000 0.728 299 A CB 0.116 19.281 19.000 0.275 0.000 0.814 299 A HN 0.646 nan 8.150 nan 0.000 0.464 300 L N -3.001 118.354 121.223 0.221 0.000 2.658 300 L HA 0.191 4.531 4.340 -0.000 0.000 0.222 300 L C 1.825 178.761 176.870 0.110 0.000 1.033 300 L CA 0.174 55.096 54.840 0.136 0.000 0.949 300 L CB 0.173 42.296 42.059 0.107 0.000 1.698 300 L HN -0.003 nan 8.230 nan 0.000 0.498 301 K N 0.722 121.194 120.400 0.120 0.000 2.361 301 K HA 0.267 4.586 4.320 -0.000 0.000 0.196 301 K C 0.715 177.377 176.600 0.104 0.000 1.039 301 K CA 0.813 57.151 56.287 0.084 0.000 1.001 301 K CB 0.867 33.410 32.500 0.071 0.000 0.795 301 K HN 0.275 nan 8.250 nan 0.000 0.495 302 A N 2.272 125.213 122.820 0.202 0.000 3.624 302 A HA -0.151 4.169 4.320 -0.000 0.000 0.211 302 A C -0.526 177.236 177.584 0.296 0.000 1.309 302 A CA 0.938 53.106 52.037 0.219 0.000 1.038 302 A CB -2.112 16.908 19.000 0.034 0.000 1.079 302 A HN 0.555 nan 8.150 nan 0.000 0.731 303 D N -2.278 118.328 120.400 0.343 0.000 2.665 303 D HA 0.621 5.261 4.640 -0.000 0.000 0.287 303 D C -0.368 176.033 176.300 0.168 0.000 1.266 303 D CA -0.660 53.520 54.000 0.301 0.000 0.830 303 D CB 0.202 41.075 40.800 0.122 0.000 1.356 303 D HN 0.450 nan 8.370 nan 0.000 0.437 304 R N -0.209 120.244 120.500 -0.079 0.000 2.254 304 R HA 0.775 5.115 4.340 -0.000 0.000 0.318 304 R C -0.002 176.155 176.300 -0.238 0.000 1.031 304 R CA -0.684 55.211 56.100 -0.342 0.000 0.905 304 R CB 1.473 31.332 30.300 -0.736 0.000 1.050 304 R HN 0.498 nan 8.270 nan 0.000 0.456 305 A N 2.205 124.892 122.820 -0.222 0.000 2.229 305 A HA 0.450 4.770 4.320 -0.000 0.000 0.211 305 A C 0.630 178.125 177.584 -0.149 0.000 1.193 305 A CA 0.519 52.477 52.037 -0.133 0.000 0.879 305 A CB 0.540 19.491 19.000 -0.083 0.000 0.911 305 A HN 0.846 nan 8.150 nan 0.000 0.492 306 G N -1.097 107.575 108.800 -0.213 0.000 2.442 306 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 306 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 306 G C -1.342 173.416 174.900 -0.237 0.000 1.564 306 G CA 0.170 45.154 45.100 -0.193 0.000 0.828 306 G HN 1.190 nan 8.290 nan 0.000 0.571 307 V N -1.445 118.341 119.914 -0.212 0.000 2.971 307 V HA 0.828 4.948 4.120 -0.000 0.000 0.309 307 V C -0.565 175.366 176.094 -0.272 0.000 1.130 307 V CA -1.125 61.038 62.300 -0.228 0.000 0.964 307 V CB 1.857 33.576 31.823 -0.174 0.000 1.029 307 V HN 0.805 nan 8.190 nan 0.000 0.427 308 L N 3.123 124.111 121.223 -0.391 0.000 2.325 308 L HA 0.915 5.255 4.340 -0.000 0.000 0.281 308 L C 0.043 176.676 176.870 -0.395 0.000 1.004 308 L CA -0.659 53.765 54.840 -0.693 0.000 0.823 308 L CB 1.788 43.059 42.059 -1.313 0.000 1.236 308 L HN 1.013 nan 8.230 nan 0.000 0.415 309 A N 1.988 124.746 122.820 -0.104 0.000 2.359 309 A HA 0.811 5.131 4.320 -0.000 0.000 0.303 309 A C 0.292 177.995 177.584 0.199 0.000 1.066 309 A CA -0.114 51.952 52.037 0.048 0.000 0.730 309 A CB 1.584 20.608 19.000 0.040 0.000 1.211 309 A HN 0.863 nan 8.150 nan 0.000 0.439 310 G N 1.657 110.535 108.800 0.131 0.000 5.181 310 G HA2 0.399 4.359 3.960 -0.000 0.000 0.208 310 G HA3 0.399 4.359 3.960 -0.000 0.000 0.208 310 G C -0.531 174.273 174.900 -0.160 0.000 0.786 310 G CA -0.300 44.816 45.100 0.028 0.000 0.803 310 G HN 0.724 nan 8.290 nan 0.000 0.404 311 H N -0.876 118.275 119.070 0.135 0.000 2.960 311 H HA 0.478 5.035 4.556 0.001 0.000 0.338 311 H C -0.767 174.532 175.328 -0.047 0.000 1.261 311 H CA -0.669 55.416 56.048 0.062 0.000 1.136 311 H CB 2.281 32.108 29.762 0.108 0.000 1.875 311 H HN 0.048 nan 8.280 nan 0.000 0.550 312 D N -0.997 119.388 120.400 -0.025 0.000 2.469 312 D HA 0.116 4.756 4.640 -0.000 0.000 0.213 312 D C 0.909 176.809 176.300 -0.666 0.000 1.135 312 D CA 0.204 54.044 54.000 -0.265 0.000 0.834 312 D CB 0.979 41.711 40.800 -0.114 0.000 1.009 312 D HN 0.302 nan 8.370 nan 0.000 0.507 313 N N -0.224 118.101 118.700 -0.625 0.000 1.976 313 N HA 0.040 4.780 4.740 -0.000 0.000 0.273 313 N C -0.901 174.621 175.510 0.021 0.000 1.228 313 N CA 0.330 53.083 53.050 -0.495 0.000 0.762 313 N CB 0.949 39.456 38.487 0.035 0.000 1.535 313 N HN 0.117 nan 8.380 nan 0.000 0.577 314 R N -0.148 120.376 120.500 0.040 0.000 2.594 314 R HA 0.421 4.761 4.340 -0.000 0.000 0.265 314 R C -1.075 175.170 176.300 -0.093 0.000 1.070 314 R CA -0.666 55.405 56.100 -0.048 0.000 0.909 314 R CB 0.914 31.055 30.300 -0.264 0.000 1.243 314 R HN -0.251 nan 8.270 nan 0.000 0.455 315 V N 3.226 123.148 119.914 0.014 0.000 2.400 315 V HA -0.024 4.096 4.120 -0.000 0.000 0.263 315 V C 1.487 177.531 176.094 -0.083 0.000 1.026 315 V CA 0.876 63.174 62.300 -0.003 0.000 1.077 315 V CB 0.217 32.123 31.823 0.138 0.000 1.054 315 V HN 1.019 nan 8.190 nan 0.000 0.477 316 S N 3.405 119.057 115.700 -0.080 0.000 2.427 316 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 316 S C 0.746 175.355 174.600 0.015 0.000 1.047 316 S CA 0.270 58.444 58.200 -0.044 0.000 0.953 316 S CB 0.145 63.359 63.200 0.024 0.000 0.824 316 S HN 0.700 nan 8.310 nan 0.000 0.502 317 C N 1.993 121.318 119.300 0.041 0.000 2.667 317 C HA 0.968 5.427 4.460 -0.000 0.000 0.323 317 C C -0.557 174.477 174.990 0.073 0.000 1.214 317 C CA -1.323 57.729 59.018 0.057 0.000 1.721 317 C CB 0.741 28.524 27.740 0.072 0.000 2.275 317 C HN 0.630 nan 8.230 nan 0.000 0.491 318 L N 0.144 121.421 121.223 0.091 0.000 2.322 318 L HA 1.144 5.484 4.340 -0.000 0.000 0.252 318 L C 0.003 176.989 176.870 0.193 0.000 1.055 318 L CA -0.479 54.444 54.840 0.138 0.000 0.849 318 L CB 0.870 43.005 42.059 0.127 0.000 1.446 318 L HN 1.352 nan 8.230 nan 0.000 0.416 319 G N -1.200 107.772 108.800 0.286 0.000 2.321 319 G HA2 0.501 4.461 3.960 -0.000 0.000 0.298 319 G HA3 0.501 4.461 3.960 -0.000 0.000 0.298 319 G C -2.153 173.078 174.900 0.551 0.000 1.385 319 G CA -0.392 44.927 45.100 0.365 0.000 0.856 319 G HN 0.612 nan 8.290 nan 0.000 0.584 320 V N 1.156 121.275 119.914 0.343 0.000 2.435 320 V HA 0.627 4.747 4.120 -0.000 0.000 0.290 320 V C 1.027 176.909 176.094 -0.354 0.000 1.030 320 V CA -0.108 62.230 62.300 0.062 0.000 0.881 320 V CB 1.280 33.142 31.823 0.066 0.000 0.983 320 V HN 1.264 nan 8.190 nan 0.000 0.445 321 T N 0.139 114.284 114.554 -0.682 0.000 2.940 321 T HA 0.025 4.375 4.350 -0.000 0.000 0.309 321 T C 0.866 175.343 174.700 -0.372 0.000 1.056 321 T CA -0.295 61.317 62.100 -0.814 0.000 1.137 321 T CB 0.352 68.768 68.868 -0.752 0.000 0.976 321 T HN 0.679 nan 8.240 nan 0.000 0.547 322 D N 1.899 122.147 120.400 -0.253 0.000 2.382 322 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 322 D C 1.443 177.672 176.300 -0.119 0.000 1.026 322 D CA 2.162 56.074 54.000 -0.146 0.000 0.913 322 D CB -0.260 40.478 40.800 -0.103 0.000 0.894 322 D HN 0.946 nan 8.370 nan 0.000 0.453 323 D N -2.331 117.987 120.400 -0.137 0.000 2.360 323 D HA 0.209 4.848 4.640 -0.000 0.000 0.210 323 D C 1.563 177.815 176.300 -0.081 0.000 1.047 323 D CA 0.784 54.731 54.000 -0.088 0.000 0.854 323 D CB 0.182 40.938 40.800 -0.073 0.000 0.936 323 D HN 0.300 nan 8.370 nan 0.000 0.514 324 G N -0.176 108.561 108.800 -0.105 0.000 2.229 324 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.189 324 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.189 324 G C 0.759 175.624 174.900 -0.058 0.000 1.000 324 G CA 0.219 45.277 45.100 -0.070 0.000 0.663 324 G HN 0.206 nan 8.290 nan 0.000 0.493 325 M N 0.621 120.174 119.600 -0.078 0.000 2.356 325 M HA 0.619 5.098 4.480 -0.000 0.000 0.262 325 M C 0.549 176.849 176.300 -0.000 0.000 1.097 325 M CA 1.040 56.322 55.300 -0.030 0.000 0.991 325 M CB 0.503 33.091 32.600 -0.021 0.000 1.450 325 M HN 1.229 nan 8.290 nan 0.000 0.495 326 A N 0.060 122.877 122.820 -0.006 0.000 2.599 326 A HA 0.517 4.837 4.320 -0.000 0.000 0.306 326 A C -1.412 176.250 177.584 0.129 0.000 1.014 326 A CA -0.664 51.417 52.037 0.074 0.000 0.784 326 A CB 0.634 19.670 19.000 0.060 0.000 1.229 326 A HN -0.054 nan 8.150 nan 0.000 0.398 327 V N 1.059 121.160 119.914 0.311 0.000 2.715 327 V HA 0.867 4.986 4.120 -0.000 0.000 0.310 327 V C 0.558 177.016 176.094 0.607 0.000 1.054 327 V CA 0.046 62.600 62.300 0.422 0.000 0.928 327 V CB 1.952 33.994 31.823 0.364 0.000 1.007 327 V HN 1.909 nan 8.190 nan 0.000 0.437 328 A N 2.441 125.616 122.820 0.591 0.000 2.330 328 A HA 0.861 5.181 4.320 -0.000 0.000 0.327 328 A C -0.013 177.785 177.584 0.356 0.000 1.155 328 A CA -0.364 51.892 52.037 0.364 0.000 0.803 328 A CB 1.311 20.337 19.000 0.044 0.000 1.208 328 A HN 0.966 nan 8.150 nan 0.000 0.477 329 T N -0.406 114.381 114.554 0.388 0.000 2.856 329 T HA 0.725 5.075 4.350 -0.000 0.000 0.283 329 T C 0.116 174.944 174.700 0.214 0.000 1.008 329 T CA -0.113 62.220 62.100 0.390 0.000 0.997 329 T CB 1.718 71.020 68.868 0.723 0.000 0.992 329 T HN 1.216 nan 8.240 nan 0.000 0.454 330 G N 0.705 109.568 108.800 0.105 0.000 2.335 330 G HA2 0.539 4.499 3.960 -0.000 0.000 0.316 330 G HA3 0.539 4.499 3.960 -0.000 0.000 0.316 330 G C -0.773 174.034 174.900 -0.156 0.000 1.129 330 G CA -0.597 44.492 45.100 -0.019 0.000 0.899 330 G HN 0.837 nan 8.290 nan 0.000 0.448 331 S N 0.750 116.327 115.700 -0.205 0.000 2.570 331 S HA 0.404 4.874 4.470 -0.000 0.000 0.286 331 S C 0.288 174.945 174.600 0.095 0.000 1.099 331 S CA -0.699 57.392 58.200 -0.182 0.000 0.913 331 S CB 0.774 63.736 63.200 -0.396 0.000 1.085 331 S HN 0.538 nan 8.310 nan 0.000 0.480 332 W N 2.010 123.264 121.300 -0.076 0.000 2.364 332 W HA -0.050 4.610 4.660 -0.000 0.000 0.281 332 W C 1.519 178.001 176.519 -0.062 0.000 1.219 332 W CA 1.328 58.641 57.345 -0.053 0.000 1.220 332 W CB -0.877 28.585 29.460 0.003 0.000 1.127 332 W HN 0.864 nan 8.180 nan 0.000 0.556 333 D N -1.457 119.047 120.400 0.174 0.000 2.371 333 D HA -0.033 4.607 4.640 -0.000 0.000 0.234 333 D C 1.346 177.753 176.300 0.177 0.000 1.049 333 D CA 1.217 55.306 54.000 0.148 0.000 0.907 333 D CB -0.189 40.699 40.800 0.147 0.000 0.891 333 D HN 0.009 nan 8.370 nan 0.000 0.531 334 S N -2.816 112.930 115.700 0.076 0.000 2.044 334 S HA -0.191 4.279 4.470 -0.000 0.000 0.248 334 S C -0.201 174.326 174.600 -0.122 0.000 1.146 334 S CA 0.183 58.357 58.200 -0.043 0.000 1.370 334 S CB -2.145 60.999 63.200 -0.093 0.000 1.698 334 S HN 0.319 nan 8.310 nan 0.000 0.578 335 F N 0.999 120.962 119.950 0.020 0.000 2.575 335 F HA 0.854 5.382 4.527 0.001 0.000 0.330 335 F C 0.114 175.911 175.800 -0.005 0.000 1.056 335 F CA -1.005 57.016 58.000 0.035 0.000 0.964 335 F CB 1.575 40.619 39.000 0.074 0.000 1.258 335 F HN 0.194 nan 8.300 nan 0.000 0.484 336 L N 1.325 122.608 121.223 0.100 0.000 2.424 336 L HA 0.672 5.012 4.340 -0.000 0.000 0.258 336 L C -1.042 175.836 176.870 0.012 0.000 0.995 336 L CA -0.632 54.221 54.840 0.023 0.000 0.821 336 L CB 2.487 44.432 42.059 -0.190 0.000 1.383 336 L HN 0.518 nan 8.230 nan 0.000 0.410 337 K N 1.113 121.533 120.400 0.034 0.000 2.587 337 K HA 0.680 5.000 4.320 -0.000 0.000 0.276 337 K C -1.995 174.510 176.600 -0.158 0.000 0.956 337 K CA -0.391 55.821 56.287 -0.125 0.000 0.857 337 K CB 1.997 34.382 32.500 -0.192 0.000 1.431 337 K HN 0.514 nan 8.250 nan 0.000 0.420 338 I N 3.280 123.667 120.570 -0.304 0.000 2.410 338 I HA 0.417 4.587 4.170 -0.000 0.000 0.286 338 I C -1.114 174.887 176.117 -0.193 0.000 1.009 338 I CA -0.657 60.570 61.300 -0.122 0.000 1.111 338 I CB 0.947 38.929 38.000 -0.029 0.000 1.262 338 I HN 0.505 nan 8.210 nan 0.000 0.443 339 W N 5.742 127.104 121.300 0.104 0.000 2.436 339 W HA 0.611 5.269 4.660 -0.003 0.000 0.347 339 W C 0.119 176.675 176.519 0.062 0.000 1.136 339 W CA -0.278 57.107 57.345 0.068 0.000 1.286 339 W CB 0.489 29.981 29.460 0.054 0.000 1.253 339 W HN 0.341 nan 8.180 nan 0.000 0.617 340 N N 0.000 118.869 118.700 0.282 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.150 53.050 0.167 0.000 0.885 340 N CB 0.000 38.548 38.487 0.102 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667