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 1nm5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR ANSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VXXXXXXXXX XXXXXXXXXX XEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 K N 1.030 121.491 120.400 0.100 0.000 2.159 2 K HA 0.844 5.166 4.320 0.003 0.000 0.266 2 K C -1.514 175.164 176.600 0.131 0.000 0.975 2 K CA -0.543 55.814 56.287 0.118 0.000 0.865 2 K CB 2.294 34.823 32.500 0.048 0.000 1.087 2 K HN 0.575 nan 8.250 nan 0.000 0.446 3 I N 1.055 121.651 120.570 0.043 0.000 2.582 3 I HA 0.570 4.742 4.170 0.003 0.000 0.292 3 I C -1.650 174.356 176.117 -0.184 0.000 1.066 3 I CA -0.514 60.686 61.300 -0.166 0.000 1.053 3 I CB 1.660 39.335 38.000 -0.541 0.000 1.241 3 I HN 0.779 nan 8.210 nan 0.000 0.421 4 A N 7.369 130.092 122.820 -0.162 0.000 2.414 4 A HA 0.841 5.162 4.320 0.003 0.000 0.306 4 A C -1.500 176.053 177.584 -0.051 0.000 1.054 4 A CA -0.442 51.543 52.037 -0.087 0.000 0.724 4 A CB 1.405 20.386 19.000 -0.031 0.000 1.267 4 A HN 0.571 nan 8.150 nan 0.000 0.418 5 I N 3.644 124.204 120.570 -0.016 0.000 2.439 5 I HA 0.405 4.577 4.170 0.003 0.000 0.283 5 I C -2.220 173.918 176.117 0.036 0.000 1.023 5 I CA -1.613 59.714 61.300 0.045 0.000 1.100 5 I CB 2.178 40.219 38.000 0.068 0.000 1.238 5 I HN 0.452 nan 8.210 nan 0.000 0.445 6 P HA 0.200 nan 4.420 nan 0.000 0.282 6 P C -0.869 176.441 177.300 0.017 0.000 1.287 6 P CA -0.812 62.302 63.100 0.024 0.000 0.792 6 P CB 0.976 32.691 31.700 0.025 0.000 1.163 7 K N 0.624 121.028 120.400 0.007 0.000 2.249 7 K HA 0.095 4.417 4.320 0.003 0.000 0.280 7 K C 0.129 176.723 176.600 -0.009 0.000 1.033 7 K CA -0.286 56.000 56.287 -0.003 0.000 0.946 7 K CB 0.261 32.759 32.500 -0.004 0.000 1.005 7 K HN 0.256 nan 8.250 nan 0.000 0.469 8 E N 3.758 123.945 120.200 -0.021 0.000 2.299 8 E HA -0.002 4.350 4.350 0.003 0.000 0.272 8 E C 0.372 176.958 176.600 -0.024 0.000 1.043 8 E CA 0.157 56.539 56.400 -0.030 0.000 0.895 8 E CB 0.942 30.610 29.700 -0.053 0.000 1.011 8 E HN 0.519 nan 8.360 nan 0.000 0.432 9 R N 2.228 122.716 120.500 -0.019 0.000 2.265 9 R HA 0.102 4.444 4.340 0.003 0.000 0.194 9 R C 0.505 176.794 176.300 -0.018 0.000 0.931 9 R CA -0.026 56.065 56.100 -0.015 0.000 1.032 9 R CB 0.376 30.670 30.300 -0.010 0.000 0.980 9 R HN 0.302 nan 8.270 nan 0.000 0.497 10 R N 2.098 122.585 120.500 -0.022 0.000 2.623 10 R HA 0.074 4.416 4.340 0.003 0.000 0.271 10 R C -2.177 174.110 176.300 -0.021 0.000 1.043 10 R CA -1.378 54.708 56.100 -0.023 0.000 1.083 10 R CB -0.142 30.140 30.300 -0.029 0.000 0.974 10 R HN -0.089 nan 8.270 nan 0.000 0.436 11 P HA 0.023 nan 4.420 nan 0.000 0.266 11 P C 0.485 177.776 177.300 -0.016 0.000 1.215 11 P CA 0.540 63.631 63.100 -0.015 0.000 0.763 11 P CB 0.588 32.282 31.700 -0.010 0.000 0.806 12 G N 2.064 110.853 108.800 -0.019 0.000 2.176 12 G HA2 -0.244 3.718 3.960 0.003 0.000 0.253 12 G HA3 -0.244 3.718 3.960 0.003 0.000 0.253 12 G C 0.136 175.019 174.900 -0.028 0.000 0.979 12 G CA -0.203 44.884 45.100 -0.022 0.000 0.641 12 G HN 0.594 nan 8.290 nan 0.000 0.530 13 E N 1.161 121.342 120.200 -0.032 0.000 2.001 13 E HA 0.510 4.862 4.350 0.003 0.000 0.279 13 E C 0.644 177.217 176.600 -0.045 0.000 1.045 13 E CA -0.484 55.891 56.400 -0.043 0.000 0.833 13 E CB 0.414 30.084 29.700 -0.050 0.000 1.077 13 E HN 0.167 nan 8.360 nan 0.000 0.397 14 D N 3.277 123.649 120.400 -0.046 0.000 2.350 14 D HA 0.052 4.694 4.640 0.003 0.000 0.213 14 D C 0.155 176.424 176.300 -0.051 0.000 1.031 14 D CA 0.189 54.163 54.000 -0.043 0.000 0.861 14 D CB 0.249 41.026 40.800 -0.038 0.000 0.926 14 D HN 0.309 nan 8.370 nan 0.000 0.520 15 R N 0.112 120.568 120.500 -0.073 0.000 2.707 15 R HA 0.427 4.769 4.340 0.003 0.000 0.270 15 R C -0.264 175.976 176.300 -0.101 0.000 1.083 15 R CA -0.165 55.876 56.100 -0.099 0.000 1.182 15 R CB 1.275 31.476 30.300 -0.165 0.000 1.084 15 R HN -0.133 nan 8.270 nan 0.000 0.528 16 V N -0.317 119.540 119.914 -0.095 0.000 3.114 16 V HA 0.534 4.656 4.120 0.003 0.000 0.308 16 V C -1.015 175.051 176.094 -0.048 0.000 1.168 16 V CA -0.488 61.775 62.300 -0.061 0.000 1.015 16 V CB 2.230 34.047 31.823 -0.011 0.000 1.050 16 V HN 0.852 nan 8.190 nan 0.000 0.433 17 A N 4.668 127.502 122.820 0.023 0.000 3.012 17 A HA 0.718 5.040 4.320 0.003 0.000 0.295 17 A C -0.336 177.418 177.584 0.283 0.000 1.338 17 A CA 0.089 52.209 52.037 0.138 0.000 0.981 17 A CB -0.654 18.465 19.000 0.197 0.000 1.091 17 A HN 0.818 nan 8.150 nan 0.000 0.602 18 I N -0.975 119.709 120.570 0.191 0.000 3.066 18 I HA 0.594 4.766 4.170 0.003 0.000 0.307 18 I C -0.592 175.601 176.117 0.127 0.000 1.366 18 I CA 0.133 61.554 61.300 0.202 0.000 0.972 18 I CB 2.327 40.416 38.000 0.148 0.000 1.307 18 I HN 0.227 nan 8.210 nan 0.000 0.470 19 S N 3.435 119.205 115.700 0.116 0.000 2.588 19 S HA 0.653 5.125 4.470 0.003 0.000 0.269 19 S C -2.731 171.906 174.600 0.062 0.000 1.157 19 S CA -0.993 57.251 58.200 0.073 0.000 0.824 19 S CB 1.760 65.000 63.200 0.066 0.000 1.126 19 S HN 0.352 nan 8.310 nan 0.000 0.464 20 P HA -0.095 nan 4.420 nan 0.000 0.215 20 P C 1.396 178.718 177.300 0.037 0.000 1.153 20 P CA 1.334 64.454 63.100 0.034 0.000 0.853 20 P CB 0.052 31.767 31.700 0.024 0.000 0.788 21 E N -0.220 120.003 120.200 0.038 0.000 2.118 21 E HA -0.147 4.205 4.350 0.003 0.000 0.195 21 E C 1.662 178.294 176.600 0.053 0.000 0.992 21 E CA 1.246 57.670 56.400 0.039 0.000 0.804 21 E CB -0.197 29.524 29.700 0.033 0.000 0.741 21 E HN 0.012 nan 8.360 nan 0.000 0.458 22 V N 0.308 120.266 119.914 0.073 0.000 2.591 22 V HA -0.158 3.964 4.120 0.003 0.000 0.249 22 V C 2.360 178.503 176.094 0.081 0.000 1.053 22 V CA 0.864 63.227 62.300 0.105 0.000 1.068 22 V CB 0.179 32.107 31.823 0.175 0.000 0.689 22 V HN 0.157 nan 8.190 nan 0.000 0.462 23 V N -0.002 119.945 119.914 0.054 0.000 2.295 23 V HA -0.286 3.836 4.120 0.003 0.000 0.246 23 V C 2.438 178.547 176.094 0.024 0.000 1.049 23 V CA 2.041 64.353 62.300 0.019 0.000 1.024 23 V CB -0.690 31.142 31.823 0.015 0.000 0.648 23 V HN 0.503 nan 8.190 nan 0.000 0.447 24 K N -0.135 120.285 120.400 0.033 0.000 2.113 24 K HA -0.196 4.126 4.320 0.003 0.000 0.208 24 K C 2.240 178.866 176.600 0.043 0.000 1.047 24 K CA 1.338 57.645 56.287 0.033 0.000 0.928 24 K CB -0.143 32.375 32.500 0.030 0.000 0.716 24 K HN 0.371 nan 8.250 nan 0.000 0.446 25 K N 0.476 120.907 120.400 0.051 0.000 2.116 25 K HA -0.044 4.278 4.320 0.003 0.000 0.203 25 K C 2.133 178.782 176.600 0.083 0.000 1.052 25 K CA 0.835 57.161 56.287 0.064 0.000 0.952 25 K CB -0.063 32.481 32.500 0.073 0.000 0.729 25 K HN 0.173 nan 8.250 nan 0.000 0.446 26 L N 0.815 122.072 121.223 0.058 0.000 2.072 26 L HA -0.145 4.197 4.340 0.003 0.000 0.205 26 L C 2.408 179.392 176.870 0.191 0.000 1.079 26 L CA 0.657 55.530 54.840 0.054 0.000 0.752 26 L CB -0.449 41.500 42.059 -0.184 0.000 0.906 26 L HN -0.120 nan 8.230 nan 0.000 0.436 27 V N 0.210 120.188 119.914 0.107 0.000 2.287 27 V HA -0.246 3.876 4.120 0.003 0.000 0.248 27 V C 2.607 178.752 176.094 0.085 0.000 1.053 27 V CA 2.039 64.397 62.300 0.097 0.000 1.027 27 V CB -1.435 30.419 31.823 0.052 0.000 0.646 27 V HN 0.589 nan 8.190 nan 0.000 0.447 28 G N -0.544 108.300 108.800 0.074 0.000 2.479 28 G HA2 -0.201 3.761 3.960 0.003 0.000 0.220 28 G HA3 -0.201 3.761 3.960 0.003 0.000 0.220 28 G C 1.440 176.379 174.900 0.065 0.000 1.115 28 G CA 0.766 45.900 45.100 0.057 0.000 0.757 28 G HN 0.520 nan 8.290 nan 0.000 0.560 29 L N -0.629 120.665 121.223 0.118 0.000 2.585 29 L HA 0.362 4.704 4.340 0.003 0.000 0.226 29 L C 1.908 178.773 176.870 -0.008 0.000 1.113 29 L CA 0.642 55.547 54.840 0.109 0.000 0.876 29 L CB 0.544 42.749 42.059 0.245 0.000 1.072 29 L HN 0.325 nan 8.230 nan 0.000 0.468 30 G N -1.078 107.719 108.800 -0.006 0.000 2.205 30 G HA2 -0.220 3.742 3.960 0.003 0.000 0.180 30 G HA3 -0.220 3.742 3.960 0.003 0.000 0.180 30 G C 0.041 174.834 174.900 -0.178 0.000 1.004 30 G CA -0.758 44.265 45.100 -0.128 0.000 0.670 30 G HN 0.066 nan 8.290 nan 0.000 0.496 31 F N 1.840 121.765 119.950 -0.041 0.000 2.412 31 F HA 0.492 5.021 4.527 0.003 0.000 0.348 31 F C 0.969 176.737 175.800 -0.054 0.000 1.102 31 F CA -0.421 57.543 58.000 -0.059 0.000 1.196 31 F CB 1.037 39.978 39.000 -0.097 0.000 1.144 31 F HN 0.046 nan 8.300 nan 0.000 0.541 32 E N 2.724 123.000 120.200 0.127 0.000 2.223 32 E HA 0.300 4.652 4.350 0.003 0.000 0.282 32 E C -1.344 175.298 176.600 0.070 0.000 1.046 32 E CA -0.306 56.136 56.400 0.070 0.000 0.857 32 E CB 0.961 30.682 29.700 0.035 0.000 1.055 32 E HN 0.380 nan 8.360 nan 0.000 0.409 33 V N 6.954 126.881 119.914 0.022 0.000 2.350 33 V HA 0.313 4.435 4.120 0.003 0.000 0.285 33 V C -0.184 175.889 176.094 -0.034 0.000 1.014 33 V CA -0.614 61.662 62.300 -0.040 0.000 0.831 33 V CB 0.996 32.776 31.823 -0.072 0.000 1.000 33 V HN 0.551 nan 8.190 nan 0.000 0.433 34 I N 5.598 126.143 120.570 -0.041 0.000 2.392 34 I HA 0.651 4.823 4.170 0.003 0.000 0.295 34 I C -0.131 175.967 176.117 -0.031 0.000 0.985 34 I CA -0.547 60.737 61.300 -0.026 0.000 1.221 34 I CB 1.910 39.901 38.000 -0.015 0.000 1.366 34 I HN 0.457 nan 8.210 nan 0.000 0.467 35 V N 4.741 124.647 119.914 -0.015 0.000 2.876 35 V HA 0.512 4.634 4.120 0.003 0.000 0.312 35 V C -0.440 175.654 176.094 0.001 0.000 1.085 35 V CA -0.525 61.772 62.300 -0.005 0.000 0.945 35 V CB 1.919 33.743 31.823 0.003 0.000 1.017 35 V HN 0.875 nan 8.190 nan 0.000 0.428 36 E N 2.890 123.093 120.200 0.004 0.000 2.383 36 E HA 0.260 4.612 4.350 0.003 0.000 0.264 36 E C -0.248 176.354 176.600 0.003 0.000 1.050 36 E CA -0.391 56.011 56.400 0.004 0.000 0.896 36 E CB 0.944 30.648 29.700 0.005 0.000 0.982 36 E HN 0.894 nan 8.360 nan 0.000 0.424 37 Q N 2.029 121.830 119.800 0.002 0.000 2.352 37 Q HA 0.334 4.676 4.340 0.003 0.000 0.260 37 Q C 0.727 176.728 176.000 0.001 0.000 0.976 37 Q CA 0.268 56.072 55.803 0.001 0.000 0.881 37 Q CB 1.100 29.838 28.738 0.001 0.000 1.235 37 Q HN 0.731 nan 8.270 nan 0.000 0.419 38 G N 1.349 110.149 108.800 0.000 0.000 2.162 38 G HA2 -0.348 3.614 3.960 0.003 0.000 0.260 38 G HA3 -0.348 3.614 3.960 0.003 0.000 0.260 38 G C 0.797 175.696 174.900 -0.003 0.000 0.976 38 G CA 0.419 45.517 45.100 -0.002 0.000 0.655 38 G HN 1.213 nan 8.290 nan 0.000 0.533 39 A N 0.075 122.895 122.820 -0.000 0.000 1.930 39 A HA 0.406 4.728 4.320 0.003 0.000 0.217 39 A C 2.541 180.123 177.584 -0.004 0.000 1.175 39 A CA 2.166 54.203 52.037 -0.001 0.000 0.627 39 A CB -0.571 18.432 19.000 0.006 0.000 0.815 39 A HN 1.557 nan 8.150 nan 0.000 0.443 40 G N -1.020 107.781 108.800 0.001 0.000 3.088 40 G HA2 0.236 4.198 3.960 0.003 0.000 0.212 40 G HA3 0.236 4.198 3.960 0.003 0.000 0.212 40 G C 1.085 175.983 174.900 -0.004 0.000 1.173 40 G CA 0.689 45.789 45.100 0.000 0.000 0.779 40 G HN 0.241 nan 8.290 nan 0.000 0.540 41 V N 1.322 121.232 119.914 -0.007 0.000 2.490 41 V HA -0.083 4.039 4.120 0.003 0.000 0.250 41 V C 3.019 179.105 176.094 -0.012 0.000 1.061 41 V CA 2.034 64.329 62.300 -0.008 0.000 1.064 41 V CB -0.626 31.192 31.823 -0.008 0.000 0.670 41 V HN 0.404 nan 8.190 nan 0.000 0.461 42 G N -0.422 108.368 108.800 -0.017 0.000 2.422 42 G HA2 -0.087 3.875 3.960 0.003 0.000 0.218 42 G HA3 -0.087 3.875 3.960 0.003 0.000 0.218 42 G C 1.313 176.200 174.900 -0.020 0.000 1.140 42 G CA 0.799 45.886 45.100 -0.022 0.000 0.775 42 G HN 0.641 nan 8.290 nan 0.000 0.545 43 A N -0.145 122.665 122.820 -0.016 0.000 2.460 43 A HA 0.532 4.854 4.320 0.003 0.000 0.258 43 A C 1.391 178.971 177.584 -0.007 0.000 1.300 43 A CA 0.863 52.893 52.037 -0.013 0.000 0.913 43 A CB -0.167 18.827 19.000 -0.010 0.000 1.031 43 A HN 0.638 nan 8.150 nan 0.000 0.512 44 S N -0.967 114.728 115.700 -0.008 0.000 3.581 44 S HA -0.177 4.295 4.470 0.003 0.000 0.354 44 S C -0.026 174.573 174.600 -0.001 0.000 1.059 44 S CA 1.192 59.389 58.200 -0.005 0.000 1.060 44 S CB -2.037 61.160 63.200 -0.006 0.000 0.908 44 S HN 0.619 nan 8.310 nan 0.000 0.475 45 I N 2.049 122.619 120.570 0.001 0.000 2.354 45 I HA 0.295 4.467 4.170 0.003 0.000 0.286 45 I C 0.923 177.043 176.117 0.005 0.000 1.007 45 I CA -0.448 60.856 61.300 0.006 0.000 1.167 45 I CB 1.516 39.523 38.000 0.011 0.000 1.320 45 I HN 0.278 nan 8.210 nan 0.000 0.458 46 T N 0.051 114.608 114.554 0.004 0.000 2.788 46 T HA 0.161 4.513 4.350 0.003 0.000 0.287 46 T C 0.786 175.489 174.700 0.005 0.000 1.007 46 T CA -0.619 61.483 62.100 0.003 0.000 1.005 46 T CB 1.164 70.034 68.868 0.003 0.000 1.012 46 T HN 0.483 nan 8.240 nan 0.000 0.530 47 D N 0.413 120.815 120.400 0.004 0.000 2.224 47 D HA -0.056 4.586 4.640 0.003 0.000 0.205 47 D C 1.330 177.633 176.300 0.005 0.000 0.965 47 D CA 0.859 54.862 54.000 0.004 0.000 0.852 47 D CB -0.187 40.615 40.800 0.003 0.000 0.947 47 D HN 0.596 nan 8.370 nan 0.000 0.494 48 D N 1.061 121.463 120.400 0.004 0.000 2.097 48 D HA -0.083 4.559 4.640 0.003 0.000 0.195 48 D C 2.106 178.409 176.300 0.006 0.000 0.989 48 D CA 1.451 55.453 54.000 0.004 0.000 0.827 48 D CB -0.189 40.613 40.800 0.004 0.000 0.966 48 D HN 0.124 nan 8.370 nan 0.000 0.456 49 A N -0.053 122.771 122.820 0.006 0.000 1.969 49 A HA -0.093 4.229 4.320 0.003 0.000 0.218 49 A C 1.891 179.481 177.584 0.010 0.000 1.169 49 A CA 0.797 52.839 52.037 0.008 0.000 0.635 49 A CB -0.366 18.640 19.000 0.009 0.000 0.810 49 A HN 0.132 nan 8.150 nan 0.000 0.445 50 L N 0.364 121.594 121.223 0.010 0.000 2.044 50 L HA -0.105 4.237 4.340 0.003 0.000 0.205 50 L C 2.968 179.843 176.870 0.009 0.000 1.075 50 L CA 2.541 57.387 54.840 0.011 0.000 0.747 50 L CB -1.722 40.344 42.059 0.011 0.000 0.903 50 L HN 0.623 nan 8.230 nan 0.000 0.435 51 T N -2.588 111.971 114.554 0.007 0.000 2.759 51 T HA -0.197 4.155 4.350 0.003 0.000 0.269 51 T C 1.895 176.599 174.700 0.007 0.000 1.042 51 T CA 1.170 63.273 62.100 0.006 0.000 1.140 51 T CB -0.640 68.230 68.868 0.005 0.000 0.864 51 T HN 0.246 nan 8.240 nan 0.000 0.455 52 A N 1.531 124.356 122.820 0.007 0.000 2.015 52 A HA 0.461 4.782 4.320 0.003 0.000 0.219 52 A C 2.621 180.211 177.584 0.010 0.000 1.163 52 A CA 1.382 53.424 52.037 0.008 0.000 0.646 52 A CB -1.004 18.000 19.000 0.008 0.000 0.806 52 A HN 0.733 nan 8.150 nan 0.000 0.448 53 A N -1.942 120.885 122.820 0.011 0.000 2.169 53 A HA 0.426 4.747 4.320 0.003 0.000 0.212 53 A C 1.561 179.154 177.584 0.014 0.000 1.153 53 A CA 1.262 53.307 52.037 0.014 0.000 0.756 53 A CB -0.451 18.559 19.000 0.017 0.000 0.813 53 A HN 1.755 nan 8.150 nan 0.000 0.471 54 G N -2.457 106.350 108.800 0.011 0.000 2.157 54 G HA2 0.324 4.286 3.960 0.003 0.000 0.118 54 G HA3 0.324 4.286 3.960 0.003 0.000 0.118 54 G C 0.014 174.919 174.900 0.008 0.000 1.032 54 G CA -0.041 45.066 45.100 0.011 0.000 0.697 54 G HN 1.374 nan 8.290 nan 0.000 0.495 55 A N 0.349 123.172 122.820 0.005 0.000 2.337 55 A HA 0.910 5.232 4.320 0.003 0.000 0.329 55 A C 0.426 178.011 177.584 0.001 0.000 1.146 55 A CA 0.300 52.337 52.037 -0.000 0.000 0.800 55 A CB 0.974 19.972 19.000 -0.003 0.000 1.220 55 A HN 1.086 nan 8.150 nan 0.000 0.472 56 T N 1.350 115.903 114.554 -0.001 0.000 2.845 56 T HA 0.515 4.867 4.350 0.003 0.000 0.288 56 T C -0.029 174.670 174.700 -0.001 0.000 0.980 56 T CA -0.418 61.681 62.100 -0.000 0.000 1.071 56 T CB 0.710 69.579 68.868 0.000 0.000 0.941 56 T HN 0.339 nan 8.240 nan 0.000 0.487 57 I N 2.733 123.303 120.570 0.000 0.000 2.310 57 I HA 0.362 4.534 4.170 0.003 0.000 0.287 57 I C 1.026 177.144 176.117 0.001 0.000 1.073 57 I CA -0.958 60.343 61.300 0.000 0.000 1.216 57 I CB -0.506 37.495 38.000 0.001 0.000 1.415 57 I HN 0.850 nan 8.210 nan 0.000 0.480 58 A N 4.797 127.617 122.820 0.000 0.000 2.448 58 A HA 0.317 4.639 4.320 0.003 0.000 0.239 58 A C 1.227 178.812 177.584 0.001 0.000 1.080 58 A CA 0.065 52.103 52.037 0.001 0.000 0.779 58 A CB 0.350 19.351 19.000 0.001 0.000 1.026 58 A HN 0.744 nan 8.150 nan 0.000 0.499 59 S N -0.364 115.337 115.700 0.002 0.000 2.441 59 S HA 0.106 4.578 4.470 0.003 0.000 0.224 59 S C 1.001 175.602 174.600 0.001 0.000 1.043 59 S CA 0.781 58.982 58.200 0.001 0.000 0.948 59 S CB -0.314 62.887 63.200 0.001 0.000 0.810 59 S HN 1.202 nan 8.310 nan 0.000 0.504 60 T N -1.642 112.913 114.554 0.002 0.000 2.910 60 T HA 0.814 5.166 4.350 0.003 0.000 0.287 60 T C 1.134 175.836 174.700 0.003 0.000 1.050 60 T CA -0.306 61.796 62.100 0.002 0.000 1.011 60 T CB 1.549 70.418 68.868 0.002 0.000 1.195 60 T HN 0.016 nan 8.240 nan 0.000 0.540 61 A N 0.738 123.561 122.820 0.004 0.000 1.877 61 A HA 0.256 4.578 4.320 0.003 0.000 0.216 61 A C 2.600 180.188 177.584 0.007 0.000 1.186 61 A CA 1.959 53.999 52.037 0.006 0.000 0.620 61 A CB -1.585 17.419 19.000 0.006 0.000 0.822 61 A HN 1.331 nan 8.150 nan 0.000 0.443 62 A N -0.790 122.033 122.820 0.006 0.000 1.902 62 A HA -0.227 4.095 4.320 0.003 0.000 0.217 62 A C 2.132 179.720 177.584 0.007 0.000 1.181 62 A CA 1.734 53.775 52.037 0.007 0.000 0.623 62 A CB -0.587 18.417 19.000 0.006 0.000 0.818 62 A HN 0.663 nan 8.150 nan 0.000 0.443 63 Q N -0.761 119.042 119.800 0.005 0.000 2.084 63 Q HA -0.104 4.238 4.340 0.003 0.000 0.202 63 Q C 2.451 178.454 176.000 0.005 0.000 0.978 63 Q CA 1.339 57.145 55.803 0.005 0.000 0.844 63 Q CB -0.395 28.345 28.738 0.003 0.000 0.898 63 Q HN 0.691 nan 8.270 nan 0.000 0.426 64 A N 0.381 123.203 122.820 0.004 0.000 1.940 64 A HA -0.166 4.156 4.320 0.003 0.000 0.219 64 A C 1.804 179.390 177.584 0.005 0.000 1.176 64 A CA 1.301 53.339 52.037 0.003 0.000 0.631 64 A CB -0.275 18.727 19.000 0.003 0.000 0.814 64 A HN 0.266 nan 8.150 nan 0.000 0.446 65 L N 0.149 121.377 121.223 0.009 0.000 2.592 65 L HA 0.044 4.386 4.340 0.003 0.000 0.227 65 L C 2.580 179.458 176.870 0.014 0.000 1.127 65 L CA 1.303 56.151 54.840 0.013 0.000 0.884 65 L CB -0.083 41.987 42.059 0.018 0.000 1.065 65 L HN 0.552 nan 8.230 nan 0.000 0.457 66 S N -0.313 115.394 115.700 0.011 0.000 2.355 66 S HA -0.205 4.267 4.470 0.003 0.000 0.222 66 S C 1.373 175.981 174.600 0.013 0.000 1.031 66 S CA 0.889 59.096 58.200 0.011 0.000 0.993 66 S CB -0.291 62.914 63.200 0.009 0.000 0.859 66 S HN 0.590 nan 8.310 nan 0.000 0.453 67 Q N 1.245 121.052 119.800 0.012 0.000 2.206 67 Q HA 0.596 4.938 4.340 0.003 0.000 0.265 67 Q C -0.348 175.664 176.000 0.019 0.000 0.866 67 Q CA -0.164 55.648 55.803 0.015 0.000 1.073 67 Q CB 0.798 29.543 28.738 0.011 0.000 1.165 67 Q HN 0.612 nan 8.270 nan 0.000 0.465 68 A N 0.783 123.616 122.820 0.021 0.000 2.309 68 A HA 0.149 4.471 4.320 0.003 0.000 0.290 68 A C 0.275 177.882 177.584 0.040 0.000 1.206 68 A CA -0.447 51.604 52.037 0.024 0.000 0.850 68 A CB 0.402 19.409 19.000 0.012 0.000 1.118 68 A HN 0.226 nan 8.150 nan 0.000 0.523 69 D N 1.238 121.672 120.400 0.057 0.000 2.249 69 D HA 0.031 4.673 4.640 0.003 0.000 0.205 69 D C 0.102 176.462 176.300 0.099 0.000 0.962 69 D CA 1.341 55.387 54.000 0.077 0.000 0.860 69 D CB 0.391 41.243 40.800 0.087 0.000 0.955 69 D HN 0.311 nan 8.370 nan 0.000 0.505 70 V N 1.305 121.266 119.914 0.079 0.000 2.735 70 V HA 0.369 4.491 4.120 0.003 0.000 0.310 70 V C -0.100 175.984 176.094 -0.015 0.000 1.061 70 V CA -0.749 61.584 62.300 0.054 0.000 0.913 70 V CB 2.768 34.573 31.823 -0.029 0.000 1.005 70 V HN -0.251 nan 8.190 nan 0.000 0.428 71 V N 2.602 122.563 119.914 0.079 0.000 2.638 71 V HA 0.556 4.678 4.120 0.003 0.000 0.306 71 V C -1.482 174.809 176.094 0.329 0.000 1.052 71 V CA -0.591 61.771 62.300 0.103 0.000 0.885 71 V CB 2.316 34.203 31.823 0.107 0.000 0.999 71 V HN 0.841 nan 8.190 nan 0.000 0.424 72 W N 4.642 125.974 121.300 0.053 0.000 2.600 72 W HA 0.755 5.417 4.660 0.003 0.000 0.325 72 W C -0.041 176.519 176.519 0.067 0.000 1.034 72 W CA -1.301 56.093 57.345 0.080 0.000 1.226 72 W CB 1.807 31.310 29.460 0.072 0.000 1.379 72 W HN 0.551 nan 8.180 nan 0.000 0.466 73 K N 0.560 121.125 120.400 0.276 0.000 2.439 73 K HA 0.649 4.971 4.320 0.003 0.000 0.260 73 K C 0.154 176.781 176.600 0.044 0.000 1.032 73 K CA -0.766 55.597 56.287 0.127 0.000 0.882 73 K CB 1.979 34.525 32.500 0.076 0.000 1.420 73 K HN 0.135 nan 8.250 nan 0.000 0.455 74 V N -1.392 118.426 119.914 -0.159 0.000 2.436 74 V HA 0.047 4.169 4.120 0.003 0.000 0.240 74 V C 0.390 176.418 176.094 -0.110 0.000 1.040 74 V CA 0.997 63.018 62.300 -0.466 0.000 1.052 74 V CB 0.002 31.313 31.823 -0.854 0.000 0.707 74 V HN 0.686 nan 8.190 nan 0.000 0.469 75 Q N 1.121 120.877 119.800 -0.073 0.000 2.215 75 Q HA 0.414 4.756 4.340 0.003 0.000 0.256 75 Q C -0.344 175.646 176.000 -0.017 0.000 0.972 75 Q CA -0.908 54.873 55.803 -0.037 0.000 0.889 75 Q CB 1.705 30.405 28.738 -0.063 0.000 1.281 75 Q HN 0.694 nan 8.270 nan 0.000 0.456 76 R N 1.256 121.734 120.500 -0.037 0.000 2.698 76 R HA 0.157 4.499 4.340 0.003 0.000 0.266 76 R C -2.366 173.927 176.300 -0.012 0.000 1.026 76 R CA -1.126 54.962 56.100 -0.019 0.000 1.102 76 R CB -0.558 29.716 30.300 -0.044 0.000 0.978 76 R HN 0.233 nan 8.270 nan 0.000 0.436 77 P HA 0.014 nan 4.420 nan 0.000 0.271 77 P C -0.331 176.966 177.300 -0.005 0.000 1.218 77 P CA -0.038 63.065 63.100 0.004 0.000 0.780 77 P CB 0.660 32.370 31.700 0.016 0.000 0.901 78 M N 1.417 121.014 119.600 -0.006 0.000 2.243 78 M HA 0.169 4.651 4.480 0.003 0.000 0.341 78 M C 1.200 177.496 176.300 -0.005 0.000 1.130 78 M CA 0.315 55.610 55.300 -0.008 0.000 1.162 78 M CB 0.349 32.944 32.600 -0.008 0.000 1.497 78 M HN 0.410 nan 8.290 nan 0.000 0.456 79 T N -0.823 113.727 114.554 -0.007 0.000 2.912 79 T HA 0.577 4.929 4.350 0.003 0.000 0.280 79 T C 1.007 175.705 174.700 -0.004 0.000 0.989 79 T CA -0.518 61.579 62.100 -0.005 0.000 0.995 79 T CB 1.377 70.242 68.868 -0.006 0.000 1.077 79 T HN 0.676 nan 8.240 nan 0.000 0.531 80 A N -0.070 122.749 122.820 -0.003 0.000 2.019 80 A HA -0.024 4.298 4.320 0.003 0.000 0.219 80 A C 2.102 179.684 177.584 -0.003 0.000 1.164 80 A CA 1.757 53.793 52.037 -0.002 0.000 0.644 80 A CB -1.103 17.896 19.000 -0.001 0.000 0.805 80 A HN 0.946 nan 8.150 nan 0.000 0.449 81 E N 0.447 120.645 120.200 -0.004 0.000 2.409 81 E HA -0.111 4.241 4.350 0.003 0.000 0.198 81 E C 1.198 177.794 176.600 -0.006 0.000 1.024 81 E CA 1.185 57.582 56.400 -0.005 0.000 0.861 81 E CB -0.127 29.570 29.700 -0.005 0.000 0.788 81 E HN 0.769 nan 8.360 nan 0.000 0.521 82 E N -1.821 118.375 120.200 -0.007 0.000 2.501 82 E HA 0.270 4.622 4.350 0.003 0.000 0.201 82 E C 0.977 177.573 176.600 -0.006 0.000 1.016 82 E CA 0.281 56.677 56.400 -0.008 0.000 0.920 82 E CB 0.967 30.661 29.700 -0.010 0.000 1.023 82 E HN 0.276 nan 8.360 nan 0.000 0.474 83 G N 1.291 110.088 108.800 -0.005 0.000 2.232 83 G HA2 -0.225 3.737 3.960 0.003 0.000 0.226 83 G HA3 -0.225 3.737 3.960 0.003 0.000 0.226 83 G C 0.443 175.341 174.900 -0.003 0.000 0.996 83 G CA 0.228 45.325 45.100 -0.004 0.000 0.626 83 G HN 0.229 nan 8.290 nan 0.000 0.509 84 T N 1.059 115.611 114.554 -0.004 0.000 2.890 84 T HA 0.500 4.851 4.350 0.003 0.000 0.295 84 T C -1.557 173.142 174.700 -0.002 0.000 0.993 84 T CA -0.374 61.724 62.100 -0.003 0.000 0.979 84 T CB 2.031 70.897 68.868 -0.003 0.000 0.967 84 T HN 0.123 nan 8.240 nan 0.000 0.441 85 D N 2.486 122.886 120.400 -0.000 0.000 2.500 85 D HA 0.191 4.833 4.640 0.003 0.000 0.219 85 D C 0.939 177.241 176.300 0.003 0.000 1.137 85 D CA -0.290 53.711 54.000 0.001 0.000 0.946 85 D CB 0.642 41.443 40.800 0.001 0.000 1.022 85 D HN 0.543 nan 8.370 nan 0.000 0.518 86 E N 1.314 121.517 120.200 0.004 0.000 2.230 86 E HA -0.075 4.276 4.350 0.003 0.000 0.192 86 E C 1.871 178.478 176.600 0.012 0.000 0.987 86 E CA 0.154 56.559 56.400 0.008 0.000 0.841 86 E CB 0.577 30.282 29.700 0.008 0.000 0.783 86 E HN 0.281 nan 8.360 nan 0.000 0.481 87 V N 1.050 120.970 119.914 0.010 0.000 2.490 87 V HA -0.209 3.913 4.120 0.003 0.000 0.250 87 V C 2.079 178.180 176.094 0.012 0.000 1.061 87 V CA 1.957 64.264 62.300 0.012 0.000 1.064 87 V CB -0.221 31.607 31.823 0.008 0.000 0.670 87 V HN 0.291 nan 8.190 nan 0.000 0.461 88 A N -0.418 122.407 122.820 0.009 0.000 2.015 88 A HA -0.065 4.256 4.320 0.003 0.000 0.219 88 A C 1.949 179.539 177.584 0.010 0.000 1.163 88 A CA 1.652 53.694 52.037 0.009 0.000 0.646 88 A CB -0.463 18.540 19.000 0.006 0.000 0.806 88 A HN 0.515 nan 8.150 nan 0.000 0.448 89 L N -0.298 120.932 121.223 0.012 0.000 2.240 89 L HA 0.153 4.495 4.340 0.003 0.000 0.211 89 L C 0.893 177.773 176.870 0.017 0.000 1.106 89 L CA 0.611 55.459 54.840 0.013 0.000 0.793 89 L CB -0.809 41.258 42.059 0.013 0.000 0.927 89 L HN 0.302 nan 8.230 nan 0.000 0.446 90 I N 0.429 121.011 120.570 0.021 0.000 2.556 90 I HA -0.035 4.137 4.170 0.003 0.000 0.284 90 I C 1.022 177.154 176.117 0.024 0.000 1.114 90 I CA 0.025 61.341 61.300 0.027 0.000 1.418 90 I CB 0.258 38.279 38.000 0.034 0.000 1.394 90 I HN 0.060 nan 8.210 nan 0.000 0.552 91 K N 5.790 126.206 120.400 0.027 0.000 2.448 91 K HA -0.003 4.319 4.320 0.003 0.000 0.278 91 K C 0.104 176.719 176.600 0.025 0.000 1.009 91 K CA -0.302 56.000 56.287 0.024 0.000 0.995 91 K CB 0.498 33.014 32.500 0.026 0.000 0.917 91 K HN 0.501 nan 8.250 nan 0.000 0.481 92 E N 2.169 122.381 120.200 0.020 0.000 2.558 92 E HA -0.052 4.300 4.350 0.003 0.000 0.255 92 E C 0.719 177.332 176.600 0.022 0.000 0.968 92 E CA 1.730 58.141 56.400 0.018 0.000 0.939 92 E CB 0.026 29.734 29.700 0.014 0.000 0.921 92 E HN 0.790 nan 8.360 nan 0.000 0.477 93 G N 2.397 111.211 108.800 0.022 0.000 2.179 93 G HA2 -0.316 3.646 3.960 0.003 0.000 0.260 93 G HA3 -0.316 3.646 3.960 0.003 0.000 0.260 93 G C 0.418 175.342 174.900 0.040 0.000 0.977 93 G CA 0.156 45.272 45.100 0.027 0.000 0.641 93 G HN 0.866 nan 8.290 nan 0.000 0.533 94 A N -0.796 122.052 122.820 0.045 0.000 2.310 94 A HA 0.735 5.056 4.320 0.003 0.000 0.260 94 A C 0.536 178.171 177.584 0.085 0.000 1.112 94 A CA 0.484 52.560 52.037 0.065 0.000 0.804 94 A CB 0.855 19.891 19.000 0.060 0.000 1.081 94 A HN 1.165 nan 8.150 nan 0.000 0.499 95 V N 0.579 120.570 119.914 0.128 0.000 2.435 95 V HA 0.458 4.580 4.120 0.003 0.000 0.290 95 V C -0.480 175.740 176.094 0.210 0.000 1.030 95 V CA -0.376 62.039 62.300 0.192 0.000 0.881 95 V CB 1.063 33.060 31.823 0.289 0.000 0.983 95 V HN 0.744 nan 8.190 nan 0.000 0.445 96 L N 6.247 127.595 121.223 0.209 0.000 2.333 96 L HA 0.721 5.063 4.340 0.003 0.000 0.280 96 L C -0.561 176.489 176.870 0.300 0.000 1.004 96 L CA -0.122 54.851 54.840 0.222 0.000 0.820 96 L CB 1.554 43.691 42.059 0.130 0.000 1.247 96 L HN 0.661 nan 8.230 nan 0.000 0.416 97 M N 6.537 126.354 119.600 0.361 0.000 2.190 97 M HA 0.636 5.118 4.480 0.003 0.000 0.312 97 M C -0.908 175.495 176.300 0.172 0.000 0.990 97 M CA -0.513 54.950 55.300 0.272 0.000 0.927 97 M CB 1.572 34.334 32.600 0.269 0.000 1.571 97 M HN 0.900 nan 8.290 nan 0.000 0.427 98 C N -0.496 118.878 119.300 0.124 0.000 3.259 98 C HA 0.367 4.829 4.460 0.003 0.000 0.344 98 C C -0.538 174.574 174.990 0.202 0.000 1.401 98 C CA -1.042 58.090 59.018 0.191 0.000 1.219 98 C CB 1.529 29.372 27.740 0.171 0.000 1.521 98 C HN 0.998 nan 8.230 nan 0.000 0.455 99 H N 1.267 120.450 119.070 0.189 0.000 3.291 99 H HA 0.246 4.804 4.556 0.003 0.000 0.256 99 H C 0.773 176.128 175.328 0.046 0.000 1.315 99 H CA -0.163 55.954 56.048 0.115 0.000 1.521 99 H CB 0.408 30.287 29.762 0.195 0.000 1.621 99 H HN 0.626 nan 8.280 nan 0.000 0.498 100 L N 3.726 125.008 121.223 0.099 0.000 2.270 100 L HA 0.046 4.388 4.340 0.003 0.000 0.210 100 L C 1.464 178.284 176.870 -0.084 0.000 1.104 100 L CA 0.937 55.773 54.840 -0.006 0.000 0.804 100 L CB -0.128 41.929 42.059 -0.004 0.000 0.937 100 L HN 1.007 nan 8.230 nan 0.000 0.450 101 G N 0.213 108.953 108.800 -0.101 0.000 2.371 101 G HA2 -0.328 3.634 3.960 0.003 0.000 0.299 101 G HA3 -0.328 3.634 3.960 0.003 0.000 0.299 101 G C 0.992 175.851 174.900 -0.068 0.000 1.014 101 G CA 0.510 45.545 45.100 -0.108 0.000 1.097 101 G HN 0.515 nan 8.290 nan 0.000 0.512 102 A N -0.431 122.354 122.820 -0.059 0.000 1.968 102 A HA 0.213 4.535 4.320 0.003 0.000 0.217 102 A C 2.371 179.919 177.584 -0.060 0.000 1.169 102 A CA 1.483 53.480 52.037 -0.066 0.000 0.638 102 A CB -0.122 18.822 19.000 -0.093 0.000 0.812 102 A HN 0.778 nan 8.150 nan 0.000 0.446 103 L N -0.872 120.315 121.223 -0.061 0.000 2.551 103 L HA -0.034 4.308 4.340 0.003 0.000 0.228 103 L C 2.098 178.956 176.870 -0.020 0.000 1.153 103 L CA 1.556 56.374 54.840 -0.037 0.000 0.851 103 L CB -0.271 41.770 42.059 -0.030 0.000 0.959 103 L HN 0.508 nan 8.230 nan 0.000 0.451 104 T N -2.149 112.389 114.554 -0.027 0.000 3.058 104 T HA 0.161 4.513 4.350 0.003 0.000 0.278 104 T C 0.514 175.198 174.700 -0.027 0.000 0.974 104 T CA -0.231 61.856 62.100 -0.022 0.000 0.893 104 T CB 0.093 68.948 68.868 -0.022 0.000 1.138 104 T HN 0.119 nan 8.240 nan 0.000 0.529 105 N N 1.681 120.362 118.700 -0.031 0.000 2.703 105 N HA 0.275 5.017 4.740 0.003 0.000 0.283 105 N C 0.745 176.240 175.510 -0.025 0.000 1.851 105 N CA -0.238 52.793 53.050 -0.031 0.000 0.826 105 N CB 1.041 39.503 38.487 -0.043 0.000 1.239 105 N HN 0.246 nan 8.380 nan 0.000 0.495 106 R N 1.163 121.653 120.500 -0.017 0.000 2.105 106 R HA -0.043 4.299 4.340 0.003 0.000 0.239 106 R C -0.828 175.465 176.300 -0.011 0.000 1.135 106 R CA 1.524 57.616 56.100 -0.012 0.000 0.967 106 R CB -0.369 29.927 30.300 -0.006 0.000 0.861 106 R HN 0.184 nan 8.270 nan 0.000 0.442 107 P HA -0.191 nan 4.420 nan 0.000 0.216 107 P C 1.339 178.632 177.300 -0.011 0.000 1.153 107 P CA 1.035 64.129 63.100 -0.010 0.000 0.858 107 P CB 0.010 31.704 31.700 -0.011 0.000 0.789 108 V N -0.619 119.286 119.914 -0.015 0.000 2.515 108 V HA -0.170 3.952 4.120 0.003 0.000 0.250 108 V C 2.210 178.295 176.094 -0.014 0.000 1.058 108 V CA 1.519 63.810 62.300 -0.014 0.000 1.064 108 V CB -0.806 31.005 31.823 -0.019 0.000 0.675 108 V HN -0.100 nan 8.190 nan 0.000 0.461 109 V N 0.001 119.905 119.914 -0.017 0.000 2.287 109 V HA -0.285 3.837 4.120 0.003 0.000 0.248 109 V C 2.368 178.455 176.094 -0.012 0.000 1.053 109 V CA 2.527 64.816 62.300 -0.018 0.000 1.027 109 V CB -0.678 31.134 31.823 -0.018 0.000 0.646 109 V HN 0.635 nan 8.190 nan 0.000 0.447 110 E N 0.021 120.216 120.200 -0.009 0.000 2.107 110 E HA -0.084 4.268 4.350 0.003 0.000 0.191 110 E C 2.300 178.897 176.600 -0.005 0.000 0.982 110 E CA 1.065 57.462 56.400 -0.006 0.000 0.809 110 E CB -0.295 29.403 29.700 -0.004 0.000 0.756 110 E HN 0.595 nan 8.360 nan 0.000 0.459 111 A N 1.090 123.907 122.820 -0.005 0.000 1.930 111 A HA -0.129 4.193 4.320 0.003 0.000 0.217 111 A C 2.146 179.729 177.584 -0.002 0.000 1.175 111 A CA 0.888 52.924 52.037 -0.003 0.000 0.627 111 A CB -0.512 18.486 19.000 -0.003 0.000 0.815 111 A HN 0.121 nan 8.150 nan 0.000 0.443 112 L N -0.781 120.440 121.223 -0.004 0.000 2.046 112 L HA -0.157 4.185 4.340 0.003 0.000 0.208 112 L C 2.752 179.618 176.870 -0.006 0.000 1.077 112 L CA 1.727 56.564 54.840 -0.004 0.000 0.747 112 L CB -0.827 41.227 42.059 -0.008 0.000 0.896 112 L HN 0.319 nan 8.230 nan 0.000 0.432 113 T N -0.572 113.977 114.554 -0.008 0.000 2.788 113 T HA -0.148 4.204 4.350 0.003 0.000 0.268 113 T C 1.908 176.607 174.700 -0.003 0.000 1.044 113 T CA 0.989 63.084 62.100 -0.008 0.000 1.139 113 T CB -0.052 68.812 68.868 -0.007 0.000 0.867 113 T HN 0.230 nan 8.240 nan 0.000 0.454 114 K N 1.148 121.547 120.400 -0.001 0.000 2.097 114 K HA 0.012 4.334 4.320 0.003 0.000 0.206 114 K C 2.184 178.785 176.600 0.002 0.000 1.049 114 K CA 0.940 57.227 56.287 0.001 0.000 0.933 114 K CB -0.169 32.331 32.500 0.001 0.000 0.717 114 K HN 0.316 nan 8.250 nan 0.000 0.442 115 R N 0.918 121.420 120.500 0.003 0.000 2.313 115 R HA 0.060 4.401 4.340 0.003 0.000 0.199 115 R C 0.025 176.329 176.300 0.006 0.000 0.958 115 R CA 0.070 56.173 56.100 0.006 0.000 1.047 115 R CB 0.066 30.371 30.300 0.008 0.000 0.955 115 R HN 0.146 nan 8.270 nan 0.000 0.481 116 K N 0.326 120.728 120.400 0.003 0.000 3.192 116 K HA -0.177 4.145 4.320 0.003 0.000 0.278 116 K C -0.484 176.118 176.600 0.003 0.000 1.164 116 K CA 0.651 56.940 56.287 0.003 0.000 0.816 116 K CB -1.862 30.642 32.500 0.006 0.000 1.256 116 K HN 0.251 nan 8.250 nan 0.000 0.497 117 I N 1.172 121.743 120.570 0.000 0.000 2.472 117 I HA 0.037 4.209 4.170 0.003 0.000 0.290 117 I C 0.953 177.054 176.117 -0.026 0.000 1.016 117 I CA -0.057 61.244 61.300 0.002 0.000 1.348 117 I CB 1.318 39.324 38.000 0.010 0.000 1.417 117 I HN -0.046 nan 8.210 nan 0.000 0.521 118 T N 5.992 120.527 114.554 -0.032 0.000 2.728 118 T HA 0.536 4.888 4.350 0.003 0.000 0.296 118 T C -0.081 174.510 174.700 -0.182 0.000 0.940 118 T CA -0.474 61.549 62.100 -0.128 0.000 1.013 118 T CB 0.721 69.530 68.868 -0.098 0.000 0.912 118 T HN 0.652 nan 8.240 nan 0.000 0.484 119 A N 3.630 126.295 122.820 -0.258 0.000 2.330 119 A HA 0.724 5.046 4.320 0.003 0.000 0.327 119 A C -1.379 175.995 177.584 -0.350 0.000 1.155 119 A CA -0.696 51.230 52.037 -0.185 0.000 0.803 119 A CB 0.748 19.704 19.000 -0.075 0.000 1.208 119 A HN 0.806 nan 8.150 nan 0.000 0.477 120 Y N 1.444 121.774 120.300 0.050 0.000 2.575 120 Y HA 0.488 5.039 4.550 0.003 0.000 0.326 120 Y C 0.747 176.593 175.900 -0.089 0.000 0.979 120 Y CA -0.563 57.537 58.100 0.001 0.000 1.286 120 Y CB 1.489 39.991 38.460 0.070 0.000 1.093 120 Y HN 0.803 nan 8.280 nan 0.000 0.501 121 A N 3.848 126.671 122.820 0.005 0.000 2.489 121 A HA 0.107 4.429 4.320 0.003 0.000 0.289 121 A C 1.364 178.885 177.584 -0.104 0.000 1.216 121 A CA -0.270 51.745 52.037 -0.036 0.000 0.883 121 A CB 0.079 19.039 19.000 -0.067 0.000 1.110 121 A HN 0.902 nan 8.150 nan 0.000 0.523 122 M N 1.973 121.489 119.600 -0.139 0.000 2.279 122 M HA -0.143 4.339 4.480 0.003 0.000 0.264 122 M C 2.245 178.405 176.300 -0.233 0.000 1.062 122 M CA 1.911 57.037 55.300 -0.290 0.000 1.099 122 M CB -0.400 31.994 32.600 -0.343 0.000 1.394 122 M HN 0.881 nan 8.290 nan 0.000 0.426 123 E N -0.512 119.622 120.200 -0.110 0.000 2.268 123 E HA -0.165 4.187 4.350 0.003 0.000 0.195 123 E C 1.349 177.902 176.600 -0.078 0.000 0.995 123 E CA 1.032 57.378 56.400 -0.090 0.000 0.836 123 E CB -0.706 29.044 29.700 0.084 0.000 0.763 123 E HN 0.516 nan 8.360 nan 0.000 0.491 124 L N 0.985 122.157 121.223 -0.085 0.000 2.645 124 L HA 0.206 4.548 4.340 0.003 0.000 0.234 124 L C 0.922 177.760 176.870 -0.053 0.000 1.165 124 L CA -0.564 54.236 54.840 -0.068 0.000 0.944 124 L CB -0.346 41.648 42.059 -0.107 0.000 1.149 124 L HN 0.092 nan 8.230 nan 0.000 0.446 125 M N 2.595 122.136 119.600 -0.099 0.000 2.260 125 M HA 0.141 4.623 4.480 0.003 0.000 0.348 125 M C -1.993 174.289 176.300 -0.031 0.000 1.342 125 M CA -1.574 53.674 55.300 -0.087 0.000 1.040 125 M CB 0.068 32.584 32.600 -0.140 0.000 1.810 125 M HN -0.175 nan 8.290 nan 0.000 0.453 126 P HA 0.134 nan 4.420 nan 0.000 0.275 126 P C -1.178 176.124 177.300 0.005 0.000 1.227 126 P CA -0.058 63.053 63.100 0.018 0.000 0.781 126 P CB 0.368 32.091 31.700 0.039 0.000 0.906 127 R N 2.827 123.330 120.500 0.004 0.000 3.710 127 R HA 0.303 4.645 4.340 0.003 0.000 0.201 127 R C 0.512 176.813 176.300 0.002 0.000 1.641 127 R CA -0.127 55.972 56.100 -0.002 0.000 1.390 127 R CB -0.885 29.415 30.300 -0.001 0.000 1.341 127 R HN 0.552 nan 8.270 nan 0.000 0.728 128 I N -3.598 116.974 120.570 0.003 0.000 3.067 128 I HA 0.410 4.581 4.170 0.003 0.000 0.312 128 I C 0.909 177.026 176.117 0.000 0.000 1.073 128 I CA -0.942 60.361 61.300 0.005 0.000 1.016 128 I CB 2.118 40.125 38.000 0.012 0.000 1.227 128 I HN -0.075 nan 8.210 nan 0.000 0.456 129 S N 0.613 116.313 115.700 -0.000 0.000 2.383 129 S HA -0.111 4.361 4.470 0.003 0.000 0.227 129 S C 1.699 176.296 174.600 -0.005 0.000 1.026 129 S CA 1.716 59.913 58.200 -0.004 0.000 0.981 129 S CB -0.390 62.807 63.200 -0.004 0.000 0.818 129 S HN 0.773 nan 8.310 nan 0.000 0.472 130 R N 0.890 121.390 120.500 -0.001 0.000 2.307 130 R HA 0.307 4.649 4.340 0.003 0.000 0.199 130 R C 1.617 177.919 176.300 0.004 0.000 1.000 130 R CA 0.887 56.986 56.100 -0.001 0.000 1.023 130 R CB -0.190 30.110 30.300 0.000 0.000 0.908 130 R HN 0.261 nan 8.270 nan 0.000 0.473 131 A N 1.140 123.963 122.820 0.005 0.000 2.238 131 A HA 0.098 4.420 4.320 0.003 0.000 0.210 131 A C 1.227 178.799 177.584 -0.020 0.000 1.179 131 A CA -0.039 52.001 52.037 0.005 0.000 0.827 131 A CB -0.431 18.575 19.000 0.011 0.000 0.856 131 A HN 0.454 nan 8.150 nan 0.000 0.488 132 N N 0.962 119.648 118.700 -0.022 0.000 2.137 132 N HA -0.194 4.548 4.740 0.003 0.000 0.190 132 N C 1.789 177.271 175.510 -0.046 0.000 1.017 132 N CA 1.595 54.625 53.050 -0.034 0.000 0.859 132 N CB -0.090 38.382 38.487 -0.025 0.000 1.002 132 N HN 0.620 nan 8.380 nan 0.000 0.428 133 S N 0.099 115.777 115.700 -0.037 0.000 2.522 133 S HA 0.058 4.530 4.470 0.003 0.000 0.227 133 S C 1.567 176.128 174.600 -0.066 0.000 0.986 133 S CA 0.450 58.624 58.200 -0.044 0.000 0.929 133 S CB -0.054 63.129 63.200 -0.027 0.000 0.769 133 S HN 0.274 nan 8.310 nan 0.000 0.529 134 M N 1.313 120.875 119.600 -0.064 0.000 2.428 134 M HA 0.263 4.744 4.480 0.003 0.000 0.239 134 M C 0.036 176.222 176.300 -0.190 0.000 1.121 134 M CA 0.023 55.265 55.300 -0.096 0.000 1.019 134 M CB 0.094 32.691 32.600 -0.004 0.000 1.485 134 M HN 0.103 nan 8.290 nan 0.000 0.484 135 D N 1.830 122.133 120.400 -0.162 0.000 2.380 135 D HA 0.157 4.799 4.640 0.003 0.000 0.230 135 D C 0.798 176.967 176.300 -0.218 0.000 1.154 135 D CA -0.249 53.646 54.000 -0.174 0.000 0.859 135 D CB 0.736 41.471 40.800 -0.108 0.000 1.045 135 D HN 0.427 nan 8.370 nan 0.000 0.495 136 I N 0.711 121.096 120.570 -0.310 0.000 3.030 136 I HA -0.009 4.163 4.170 0.003 0.000 0.270 136 I C 1.155 177.136 176.117 -0.225 0.000 1.211 136 I CA -0.089 60.997 61.300 -0.356 0.000 1.479 136 I CB 0.008 37.630 38.000 -0.631 0.000 1.105 136 I HN 0.206 nan 8.210 nan 0.000 0.447 137 L N 1.851 122.956 121.223 -0.197 0.000 2.046 137 L HA -0.145 4.197 4.340 0.003 0.000 0.208 137 L C 2.966 179.795 176.870 -0.068 0.000 1.077 137 L CA 2.281 57.047 54.840 -0.124 0.000 0.747 137 L CB -1.241 40.762 42.059 -0.094 0.000 0.896 137 L HN 0.566 nan 8.230 nan 0.000 0.432 138 S N -1.775 113.884 115.700 -0.068 0.000 2.377 138 S HA -0.138 4.334 4.470 0.003 0.000 0.223 138 S C 2.166 176.747 174.600 -0.032 0.000 1.030 138 S CA 0.947 59.124 58.200 -0.039 0.000 0.970 138 S CB -0.805 62.371 63.200 -0.039 0.000 0.830 138 S HN 0.502 nan 8.310 nan 0.000 0.473 139 S N 1.902 117.571 115.700 -0.053 0.000 2.368 139 S HA -0.148 4.324 4.470 0.003 0.000 0.225 139 S C 2.051 176.652 174.600 0.002 0.000 1.030 139 S CA 0.946 59.126 58.200 -0.033 0.000 0.999 139 S CB -0.608 62.557 63.200 -0.057 0.000 0.844 139 S HN 0.458 nan 8.310 nan 0.000 0.459 140 Q N 1.237 121.043 119.800 0.011 0.000 2.137 140 Q HA 0.159 4.501 4.340 0.003 0.000 0.198 140 Q C 2.579 178.607 176.000 0.045 0.000 0.960 140 Q CA 1.397 57.230 55.803 0.050 0.000 0.847 140 Q CB -0.958 27.829 28.738 0.082 0.000 0.915 140 Q HN 0.624 nan 8.270 nan 0.000 0.448 141 S N 1.668 117.386 115.700 0.030 0.000 2.399 141 S HA -0.117 4.355 4.470 0.003 0.000 0.231 141 S C 1.668 176.298 174.600 0.051 0.000 1.022 141 S CA 0.979 59.203 58.200 0.040 0.000 0.983 141 S CB -0.231 62.986 63.200 0.028 0.000 0.803 141 S HN 0.449 nan 8.310 nan 0.000 0.480 142 N N 1.459 120.184 118.700 0.041 0.000 2.142 142 N HA -0.044 4.698 4.740 0.003 0.000 0.186 142 N C 1.684 177.244 175.510 0.082 0.000 1.023 142 N CA 0.952 54.032 53.050 0.050 0.000 0.852 142 N CB -0.162 38.341 38.487 0.027 0.000 0.998 142 N HN 0.359 nan 8.380 nan 0.000 0.424 143 L N 0.725 121.993 121.223 0.075 0.000 2.141 143 L HA -0.057 4.285 4.340 0.003 0.000 0.209 143 L C 2.631 179.600 176.870 0.165 0.000 1.094 143 L CA 0.943 55.851 54.840 0.112 0.000 0.763 143 L CB -0.436 41.663 42.059 0.068 0.000 0.908 143 L HN 0.205 nan 8.230 nan 0.000 0.437 144 A N 0.255 123.142 122.820 0.112 0.000 2.014 144 A HA -0.047 4.275 4.320 0.003 0.000 0.218 144 A C 2.380 180.022 177.584 0.097 0.000 1.163 144 A CA 1.413 53.510 52.037 0.099 0.000 0.652 144 A CB -0.895 18.151 19.000 0.076 0.000 0.808 144 A HN 0.422 nan 8.150 nan 0.000 0.449 145 G N -1.261 107.603 108.800 0.106 0.000 2.402 145 G HA2 -0.227 3.735 3.960 0.003 0.000 0.216 145 G HA3 -0.227 3.735 3.960 0.003 0.000 0.216 145 G C 1.513 176.474 174.900 0.102 0.000 1.162 145 G CA 1.218 46.375 45.100 0.095 0.000 0.777 145 G HN 0.633 nan 8.290 nan 0.000 0.539 146 Y N 1.956 122.273 120.300 0.029 0.000 2.089 146 Y HA -0.177 4.375 4.550 0.003 0.000 0.282 146 Y C 2.852 178.764 175.900 0.020 0.000 1.139 146 Y CA 2.377 60.490 58.100 0.022 0.000 1.123 146 Y CB -0.333 38.134 38.460 0.012 0.000 0.980 146 Y HN 0.164 nan 8.280 nan 0.000 0.493 147 R N 1.472 121.911 120.500 -0.103 0.000 2.152 147 R HA -0.085 4.257 4.340 0.003 0.000 0.232 147 R C 2.096 178.315 176.300 -0.134 0.000 1.117 147 R CA 1.481 57.473 56.100 -0.181 0.000 0.981 147 R CB -1.150 29.184 30.300 0.058 0.000 0.870 147 R HN 0.490 nan 8.270 nan 0.000 0.451 148 A N 0.065 122.855 122.820 -0.050 0.000 1.883 148 A HA -0.123 4.199 4.320 0.003 0.000 0.217 148 A C 2.332 179.898 177.584 -0.029 0.000 1.186 148 A CA 1.895 53.930 52.037 -0.003 0.000 0.624 148 A CB -0.870 18.148 19.000 0.030 0.000 0.822 148 A HN 0.190 nan 8.150 nan 0.000 0.444 149 V N 0.650 120.514 119.914 -0.083 0.000 2.407 149 V HA -0.246 3.876 4.120 0.003 0.000 0.248 149 V C 2.407 178.392 176.094 -0.181 0.000 1.055 149 V CA 1.746 64.001 62.300 -0.075 0.000 1.049 149 V CB -0.629 31.144 31.823 -0.084 0.000 0.662 149 V HN 0.530 nan 8.190 nan 0.000 0.455 150 I N 0.077 120.462 120.570 -0.309 0.000 2.315 150 I HA -0.157 4.015 4.170 0.003 0.000 0.248 150 I C 2.176 178.246 176.117 -0.078 0.000 1.117 150 I CA 1.514 62.652 61.300 -0.270 0.000 1.404 150 I CB -1.118 36.661 38.000 -0.370 0.000 1.071 150 I HN 0.357 nan 8.210 nan 0.000 0.419 151 D N 0.898 121.283 120.400 -0.025 0.000 2.149 151 D HA -0.062 4.580 4.640 0.003 0.000 0.201 151 D C 2.274 178.675 176.300 0.167 0.000 0.972 151 D CA 1.332 55.392 54.000 0.101 0.000 0.835 151 D CB -0.317 40.573 40.800 0.150 0.000 0.966 151 D HN 0.323 nan 8.370 nan 0.000 0.476 152 G N 0.958 109.830 108.800 0.120 0.000 2.418 152 G HA2 -0.199 3.763 3.960 0.003 0.000 0.217 152 G HA3 -0.199 3.763 3.960 0.003 0.000 0.217 152 G C 1.691 176.744 174.900 0.254 0.000 1.158 152 G CA 1.169 46.367 45.100 0.163 0.000 0.771 152 G HN 0.381 nan 8.290 nan 0.000 0.545 153 A N -0.410 122.521 122.820 0.185 0.000 1.968 153 A HA 0.066 4.388 4.320 0.003 0.000 0.217 153 A C 2.170 179.872 177.584 0.197 0.000 1.169 153 A CA 1.480 53.620 52.037 0.172 0.000 0.638 153 A CB -0.566 18.202 19.000 -0.387 0.000 0.812 153 A HN 0.420 nan 8.150 nan 0.000 0.446 154 Y N 0.896 121.225 120.300 0.049 0.000 2.181 154 Y HA -0.177 4.374 4.550 0.003 0.000 0.288 154 Y C 2.170 178.130 175.900 0.101 0.000 1.146 154 Y CA 2.147 60.280 58.100 0.055 0.000 1.164 154 Y CB 0.074 38.555 38.460 0.035 0.000 0.982 154 Y HN 0.308 nan 8.280 nan 0.000 0.515 155 E N -0.627 119.695 120.200 0.204 0.000 2.358 155 E HA -0.086 4.266 4.350 0.003 0.000 0.195 155 E C -0.129 176.576 176.600 0.174 0.000 1.010 155 E CA 0.212 56.695 56.400 0.139 0.000 0.856 155 E CB -0.413 29.398 29.700 0.185 0.000 0.795 155 E HN 0.221 nan 8.360 nan 0.000 0.504 156 F N 1.036 121.015 119.950 0.048 0.000 2.396 156 F HA 0.344 4.872 4.527 0.002 0.000 0.343 156 F C 0.948 176.763 175.800 0.024 0.000 1.104 156 F CA -1.174 56.863 58.000 0.063 0.000 1.161 156 F CB 1.149 40.242 39.000 0.155 0.000 1.146 156 F HN -0.177 nan 8.300 nan 0.000 0.522 157 A N 6.770 129.330 122.820 -0.434 0.000 2.370 157 A HA 0.333 4.655 4.320 0.003 0.000 0.238 157 A C 0.695 177.974 177.584 -0.509 0.000 1.289 157 A CA -0.062 51.749 52.037 -0.378 0.000 0.885 157 A CB -0.390 18.460 19.000 -0.249 0.000 0.961 157 A HN 0.745 nan 8.150 nan 0.000 0.499 158 R N -1.695 118.320 120.500 -0.807 0.000 2.888 158 R HA 0.670 5.012 4.340 0.003 0.000 0.264 158 R C -0.493 175.743 176.300 -0.106 0.000 1.045 158 R CA -0.490 55.321 56.100 -0.482 0.000 0.962 158 R CB 1.741 31.690 30.300 -0.585 0.000 1.210 158 R HN 0.228 nan 8.270 nan 0.000 0.479 159 A N 0.949 123.788 122.820 0.032 0.000 2.354 159 A HA 0.263 4.585 4.320 0.003 0.000 0.269 159 A C 0.303 178.085 177.584 0.330 0.000 1.109 159 A CA -0.234 51.910 52.037 0.178 0.000 0.800 159 A CB 0.050 19.110 19.000 0.102 0.000 1.045 159 A HN 0.666 nan 8.150 nan 0.000 0.489 160 F N 2.114 122.145 119.950 0.135 0.000 2.069 160 F HA -0.011 4.517 4.527 0.002 0.000 0.298 160 F C -0.891 174.960 175.800 0.086 0.000 1.113 160 F CA 1.142 59.219 58.000 0.128 0.000 1.214 160 F CB -0.940 38.114 39.000 0.091 0.000 0.978 160 F HN 0.346 nan 8.300 nan 0.000 0.474 161 P HA 0.046 nan 4.420 nan 0.000 0.277 161 P C -0.270 177.085 177.300 0.092 0.000 1.240 161 P CA -0.339 62.845 63.100 0.141 0.000 0.798 161 P CB 0.768 32.540 31.700 0.120 0.000 0.979 162 M N 2.987 122.625 119.600 0.063 0.000 2.239 162 M HA 0.225 4.707 4.480 0.003 0.000 0.348 162 M C -0.606 175.718 176.300 0.040 0.000 1.239 162 M CA 0.798 56.124 55.300 0.043 0.000 1.114 162 M CB -0.104 32.515 32.600 0.031 0.000 1.641 162 M HN 0.273 nan 8.290 nan 0.000 0.453 163 M N 5.756 125.374 119.600 0.031 0.000 2.151 163 M HA 0.404 4.886 4.480 0.003 0.000 0.290 163 M C -1.323 174.988 176.300 0.018 0.000 0.965 163 M CA -0.081 55.234 55.300 0.026 0.000 0.930 163 M CB 2.073 34.688 32.600 0.025 0.000 1.560 163 M HN 0.712 nan 8.290 nan 0.000 0.438 164 M N 3.469 123.079 119.600 0.016 0.000 2.080 164 M HA 0.421 4.903 4.480 0.003 0.000 0.350 164 M C -0.337 175.969 176.300 0.010 0.000 1.173 164 M CA -0.179 55.129 55.300 0.012 0.000 1.052 164 M CB 1.121 33.728 32.600 0.012 0.000 1.577 164 M HN 0.726 nan 8.290 nan 0.000 0.455 165 T N -0.071 114.487 114.554 0.008 0.000 2.864 165 T HA 0.650 5.002 4.350 0.003 0.000 0.289 165 T C 0.841 175.544 174.700 0.004 0.000 1.082 165 T CA -0.504 61.600 62.100 0.006 0.000 1.009 165 T CB 1.564 70.435 68.868 0.005 0.000 1.234 165 T HN 0.564 nan 8.240 nan 0.000 0.526 166 A N 0.360 123.182 122.820 0.004 0.000 1.978 166 A HA 0.252 4.574 4.320 0.003 0.000 0.220 166 A C 2.348 179.933 177.584 0.001 0.000 1.170 166 A CA 1.832 53.870 52.037 0.002 0.000 0.636 166 A CB -1.353 17.648 19.000 0.002 0.000 0.810 166 A HN 1.301 nan 8.150 nan 0.000 0.448 167 A N -1.979 120.841 122.820 0.000 0.000 2.178 167 A HA 0.502 4.824 4.320 0.003 0.000 0.211 167 A C 1.215 178.798 177.584 -0.001 0.000 1.157 167 A CA 1.317 53.353 52.037 -0.001 0.000 0.780 167 A CB -0.463 18.535 19.000 -0.003 0.000 0.828 167 A HN 1.905 nan 8.150 nan 0.000 0.476 168 G N -2.526 106.274 108.800 0.000 0.000 2.369 168 G HA2 0.330 4.292 3.960 0.003 0.000 0.295 168 G HA3 0.330 4.292 3.960 0.003 0.000 0.295 168 G C -0.824 174.077 174.900 0.002 0.000 1.298 168 G CA -0.240 44.861 45.100 0.000 0.000 0.940 168 G HN 0.319 nan 8.290 nan 0.000 0.536 169 T N 0.508 115.063 114.554 0.002 0.000 2.779 169 T HA 0.639 4.991 4.350 0.003 0.000 0.280 169 T C 0.271 174.974 174.700 0.004 0.000 0.987 169 T CA 0.124 62.227 62.100 0.005 0.000 0.966 169 T CB 1.267 70.139 68.868 0.006 0.000 0.933 169 T HN 1.697 nan 8.240 nan 0.000 0.442 170 V N 2.657 122.575 119.914 0.006 0.000 2.435 170 V HA 0.785 4.906 4.120 0.003 0.000 0.290 170 V C -2.600 173.503 176.094 0.015 0.000 1.030 170 V CA -2.681 59.623 62.300 0.006 0.000 0.881 170 V CB 1.187 33.010 31.823 0.000 0.000 0.983 170 V HN 0.582 nan 8.190 nan 0.000 0.445 171 P HA 0.444 nan 4.420 nan 0.000 0.276 171 P C -2.723 174.595 177.300 0.030 0.000 1.252 171 P CA -1.745 61.366 63.100 0.019 0.000 0.802 171 P CB 0.440 32.149 31.700 0.015 0.000 1.035 172 P HA 0.151 nan 4.420 nan 0.000 0.274 172 P C -0.523 176.775 177.300 -0.004 0.000 1.256 172 P CA -0.188 62.924 63.100 0.020 0.000 0.795 172 P CB 0.357 32.060 31.700 0.004 0.000 1.038 173 A N 2.099 124.878 122.820 -0.067 0.000 2.322 173 A HA 0.411 4.733 4.320 0.003 0.000 0.269 173 A C 0.282 177.711 177.584 -0.259 0.000 1.094 173 A CA -0.509 51.423 52.037 -0.174 0.000 0.807 173 A CB 0.116 18.826 19.000 -0.483 0.000 1.047 173 A HN 0.468 nan 8.150 nan 0.000 0.487 174 R N 0.593 120.943 120.500 -0.250 0.000 2.445 174 R HA 0.592 4.934 4.340 0.003 0.000 0.308 174 R C -1.512 174.628 176.300 -0.266 0.000 0.961 174 R CA -0.569 55.406 56.100 -0.207 0.000 0.862 174 R CB 1.973 32.197 30.300 -0.126 0.000 1.144 174 R HN 0.426 nan 8.270 nan 0.000 0.447 175 V N 4.590 124.375 119.914 -0.216 0.000 2.588 175 V HA 0.423 4.545 4.120 0.003 0.000 0.304 175 V C -0.636 175.387 176.094 -0.119 0.000 1.042 175 V CA -0.800 61.389 62.300 -0.184 0.000 0.877 175 V CB 2.167 33.891 31.823 -0.165 0.000 0.996 175 V HN 0.595 nan 8.190 nan 0.000 0.425 176 L N 5.202 126.374 121.223 -0.086 0.000 2.343 176 L HA 0.666 5.008 4.340 0.003 0.000 0.278 176 L C -1.146 175.683 176.870 -0.069 0.000 0.996 176 L CA -0.532 54.228 54.840 -0.133 0.000 0.831 176 L CB 1.876 43.843 42.059 -0.154 0.000 1.232 176 L HN 0.449 nan 8.230 nan 0.000 0.413 177 V N 5.035 124.861 119.914 -0.147 0.000 2.357 177 V HA 0.370 4.492 4.120 0.003 0.000 0.284 177 V C -0.498 175.532 176.094 -0.107 0.000 1.018 177 V CA -0.365 61.930 62.300 -0.009 0.000 0.841 177 V CB 1.304 33.131 31.823 0.006 0.000 0.991 177 V HN 0.406 nan 8.190 nan 0.000 0.437 178 F N 2.901 122.838 119.950 -0.021 0.000 2.405 178 F HA 0.737 5.266 4.527 0.004 0.000 0.355 178 F C 0.902 176.705 175.800 0.006 0.000 1.121 178 F CA -0.242 57.746 58.000 -0.019 0.000 1.112 178 F CB 1.357 40.343 39.000 -0.024 0.000 1.126 178 F HN 0.757 nan 8.300 nan 0.000 0.481 179 G N 1.829 110.722 108.800 0.154 0.000 3.190 179 G HA2 0.068 4.029 3.960 0.003 0.000 0.686 179 G HA3 0.068 4.029 3.960 0.003 0.000 0.686 179 G C -1.088 173.871 174.900 0.099 0.000 1.033 179 G CA -0.945 44.229 45.100 0.122 0.000 0.797 179 G HN 0.725 nan 8.290 nan 0.000 0.567 180 V N 3.503 123.474 119.914 0.095 0.000 2.711 180 V HA 0.584 4.706 4.120 0.003 0.000 0.335 180 V C 1.454 177.587 176.094 0.065 0.000 1.235 180 V CA 0.416 62.768 62.300 0.087 0.000 1.250 180 V CB 0.177 32.070 31.823 0.116 0.000 1.469 180 V HN 1.407 nan 8.190 nan 0.000 0.646 181 G N 0.182 109.018 108.800 0.059 0.000 2.485 181 G HA2 0.308 4.270 3.960 0.003 0.000 0.260 181 G HA3 0.308 4.270 3.960 0.003 0.000 0.260 181 G C 1.189 176.114 174.900 0.042 0.000 1.459 181 G CA 0.220 45.346 45.100 0.044 0.000 1.060 181 G HN 0.046 nan 8.290 nan 0.000 0.546 182 V N 0.812 120.747 119.914 0.034 0.000 2.343 182 V HA -0.150 3.971 4.120 0.003 0.000 0.247 182 V C 3.273 179.394 176.094 0.045 0.000 1.051 182 V CA 2.545 64.864 62.300 0.032 0.000 1.036 182 V CB -0.820 31.016 31.823 0.021 0.000 0.654 182 V HN 0.756 nan 8.190 nan 0.000 0.451 183 A N 0.093 122.943 122.820 0.050 0.000 1.930 183 A HA -0.056 4.266 4.320 0.003 0.000 0.217 183 A C 2.358 179.982 177.584 0.067 0.000 1.175 183 A CA 1.848 53.922 52.037 0.061 0.000 0.627 183 A CB -1.002 18.034 19.000 0.060 0.000 0.815 183 A HN 0.536 nan 8.150 nan 0.000 0.443 184 G N -0.585 108.254 108.800 0.065 0.000 2.430 184 G HA2 0.011 3.973 3.960 0.003 0.000 0.216 184 G HA3 0.011 3.973 3.960 0.003 0.000 0.216 184 G C 1.502 176.440 174.900 0.064 0.000 1.146 184 G CA 0.746 45.887 45.100 0.068 0.000 0.793 184 G HN 0.408 nan 8.290 nan 0.000 0.537 185 L N -0.241 121.018 121.223 0.060 0.000 2.093 185 L HA -0.042 4.300 4.340 0.003 0.000 0.208 185 L C 2.843 179.750 176.870 0.062 0.000 1.085 185 L CA 1.118 55.991 54.840 0.055 0.000 0.755 185 L CB -0.161 41.925 42.059 0.044 0.000 0.904 185 L HN 0.220 nan 8.230 nan 0.000 0.435 186 Q N -0.102 119.740 119.800 0.070 0.000 2.245 186 Q HA -0.057 4.284 4.340 0.003 0.000 0.201 186 Q C 2.123 178.184 176.000 0.101 0.000 0.955 186 Q CA 1.365 57.222 55.803 0.090 0.000 0.870 186 Q CB -0.004 28.797 28.738 0.104 0.000 0.945 186 Q HN 0.426 nan 8.270 nan 0.000 0.461 187 A N 0.241 123.112 122.820 0.084 0.000 1.873 187 A HA -0.131 4.191 4.320 0.003 0.000 0.215 187 A C 2.038 179.669 177.584 0.078 0.000 1.186 187 A CA 1.353 53.435 52.037 0.075 0.000 0.616 187 A CB -0.711 18.330 19.000 0.068 0.000 0.823 187 A HN 0.448 nan 8.150 nan 0.000 0.442 188 I N -0.074 120.537 120.570 0.069 0.000 2.194 188 I HA -0.341 3.831 4.170 0.003 0.000 0.246 188 I C 2.913 179.074 176.117 0.072 0.000 1.093 188 I CA 1.281 62.618 61.300 0.062 0.000 1.355 188 I CB -0.248 37.784 38.000 0.053 0.000 1.046 188 I HN 0.373 nan 8.210 nan 0.000 0.413 189 A N -0.232 122.633 122.820 0.076 0.000 1.968 189 A HA -0.144 4.178 4.320 0.003 0.000 0.217 189 A C 2.341 179.982 177.584 0.096 0.000 1.169 189 A CA 2.131 54.214 52.037 0.078 0.000 0.638 189 A CB -0.801 18.243 19.000 0.074 0.000 0.812 189 A HN 0.391 nan 8.150 nan 0.000 0.446 190 T N -0.186 114.434 114.554 0.109 0.000 2.937 190 T HA 0.180 4.532 4.350 0.003 0.000 0.260 190 T C 2.219 176.988 174.700 0.115 0.000 1.051 190 T CA 1.014 63.181 62.100 0.111 0.000 1.141 190 T CB -0.239 68.689 68.868 0.100 0.000 0.879 190 T HN 0.523 nan 8.240 nan 0.000 0.459 191 A N 1.821 124.737 122.820 0.160 0.000 1.930 191 A HA -0.070 4.252 4.320 0.003 0.000 0.217 191 A C 2.196 179.912 177.584 0.220 0.000 1.175 191 A CA 1.720 53.932 52.037 0.291 0.000 0.627 191 A CB -0.424 18.712 19.000 0.227 0.000 0.815 191 A HN 0.295 nan 8.150 nan 0.000 0.443 192 K N 0.914 121.393 120.400 0.131 0.000 2.026 192 K HA -0.152 4.170 4.320 0.003 0.000 0.208 192 K C 2.130 178.791 176.600 0.102 0.000 1.048 192 K CA 1.907 58.252 56.287 0.096 0.000 0.929 192 K CB -0.370 32.172 32.500 0.069 0.000 0.713 192 K HN 0.623 nan 8.250 nan 0.000 0.439 193 R N 0.093 120.654 120.500 0.101 0.000 2.235 193 R HA 0.015 4.357 4.340 0.003 0.000 0.213 193 R C 1.767 178.126 176.300 0.099 0.000 1.059 193 R CA 0.985 57.137 56.100 0.087 0.000 0.997 193 R CB -0.410 29.936 30.300 0.077 0.000 0.884 193 R HN 0.177 nan 8.270 nan 0.000 0.462 194 L N 0.499 121.806 121.223 0.140 0.000 2.591 194 L HA 0.221 4.563 4.340 0.003 0.000 0.228 194 L C 0.897 177.904 176.870 0.227 0.000 1.133 194 L CA 0.725 55.665 54.840 0.165 0.000 0.880 194 L CB 0.352 42.492 42.059 0.135 0.000 1.033 194 L HN 0.676 nan 8.230 nan 0.000 0.450 195 G N -0.580 108.328 108.800 0.180 0.000 2.179 195 G HA2 -0.225 3.737 3.960 0.003 0.000 0.220 195 G HA3 -0.225 3.737 3.960 0.003 0.000 0.220 195 G C 0.378 175.334 174.900 0.093 0.000 0.990 195 G CA -0.099 45.077 45.100 0.128 0.000 0.646 195 G HN 0.443 nan 8.290 nan 0.000 0.517 196 A N 0.205 123.083 122.820 0.096 0.000 2.407 196 A HA 0.657 4.979 4.320 0.003 0.000 0.248 196 A C 0.851 178.413 177.584 -0.037 0.000 1.082 196 A CA 0.330 52.334 52.037 -0.054 0.000 0.785 196 A CB 0.746 19.615 19.000 -0.217 0.000 1.020 196 A HN 1.214 nan 8.150 nan 0.000 0.489 197 V N 2.805 122.680 119.914 -0.065 0.000 2.521 197 V HA 0.235 4.357 4.120 0.003 0.000 0.286 197 V C 0.101 176.154 176.094 -0.069 0.000 1.034 197 V CA 0.030 62.300 62.300 -0.050 0.000 1.045 197 V CB 0.666 32.459 31.823 -0.051 0.000 0.974 197 V HN 0.541 nan 8.190 nan 0.000 0.480 198 V N 6.572 126.461 119.914 -0.043 0.000 2.444 198 V HA 0.521 4.643 4.120 0.003 0.000 0.294 198 V C -0.046 176.017 176.094 -0.053 0.000 1.022 198 V CA -0.555 61.717 62.300 -0.048 0.000 0.850 198 V CB 1.546 33.361 31.823 -0.012 0.000 0.992 198 V HN 0.805 nan 8.190 nan 0.000 0.426 199 M N 3.575 123.121 119.600 -0.090 0.000 2.598 199 M HA 0.908 5.390 4.480 0.003 0.000 0.317 199 M C -0.179 176.022 176.300 -0.165 0.000 1.201 199 M CA -0.159 55.066 55.300 -0.124 0.000 0.971 199 M CB 2.036 34.538 32.600 -0.164 0.000 1.657 199 M HN 0.876 nan 8.290 nan 0.000 0.470 200 A N 0.485 123.178 122.820 -0.212 0.000 2.606 200 A HA 0.827 5.149 4.320 0.003 0.000 0.293 200 A C -1.180 176.096 177.584 -0.513 0.000 1.082 200 A CA -0.591 51.283 52.037 -0.271 0.000 0.685 200 A CB 1.696 20.658 19.000 -0.062 0.000 1.284 200 A HN 0.678 nan 8.150 nan 0.000 0.408 201 T N 0.041 114.277 114.554 -0.530 0.000 2.916 201 T HA 0.646 4.998 4.350 0.003 0.000 0.305 201 T C -2.278 172.291 174.700 -0.219 0.000 1.119 201 T CA -0.356 61.368 62.100 -0.626 0.000 1.008 201 T CB 1.624 70.151 68.868 -0.569 0.000 1.129 201 T HN 0.826 nan 8.240 nan 0.000 0.480 202 D N 2.359 122.737 120.400 -0.036 0.000 2.886 202 D HA 0.183 4.825 4.640 0.003 0.000 0.216 202 D C 1.356 177.780 176.300 0.206 0.000 1.256 202 D CA -0.398 53.699 54.000 0.161 0.000 0.844 202 D CB 2.217 43.167 40.800 0.250 0.000 1.669 202 D HN 0.448 nan 8.370 nan 0.000 0.513 203 V N 1.621 121.616 119.914 0.135 0.000 2.759 203 V HA 0.132 4.254 4.120 0.003 0.000 0.256 203 V C 1.093 177.257 176.094 0.116 0.000 1.080 203 V CA 0.678 63.048 62.300 0.117 0.000 1.101 203 V CB -0.645 31.229 31.823 0.085 0.000 0.698 203 V HN 0.318 nan 8.190 nan 0.000 0.477 204 R N 0.452 121.019 120.500 0.111 0.000 2.401 204 R HA 0.525 4.867 4.340 0.003 0.000 0.299 204 R C 1.516 177.850 176.300 0.057 0.000 1.064 204 R CA 0.402 56.544 56.100 0.070 0.000 1.000 204 R CB 1.199 31.527 30.300 0.046 0.000 0.973 204 R HN 0.409 nan 8.270 nan 0.000 0.438 205 A N 3.451 126.283 122.820 0.019 0.000 1.873 205 A HA -0.143 4.179 4.320 0.003 0.000 0.215 205 A C 1.929 179.431 177.584 -0.137 0.000 1.186 205 A CA 1.680 53.701 52.037 -0.028 0.000 0.616 205 A CB -0.517 18.477 19.000 -0.011 0.000 0.823 205 A HN 0.792 nan 8.150 nan 0.000 0.442 206 A N -1.023 121.738 122.820 -0.099 0.000 2.259 206 A HA 0.069 4.391 4.320 0.003 0.000 0.212 206 A C 1.884 179.371 177.584 -0.163 0.000 1.178 206 A CA 1.640 53.604 52.037 -0.121 0.000 0.734 206 A CB -1.019 17.941 19.000 -0.068 0.000 0.774 206 A HN 0.417 nan 8.150 nan 0.000 0.481 207 T N -0.476 113.954 114.554 -0.207 0.000 2.951 207 T HA -0.081 4.271 4.350 0.003 0.000 0.268 207 T C 1.890 176.299 174.700 -0.486 0.000 1.073 207 T CA 1.472 63.435 62.100 -0.227 0.000 1.134 207 T CB -0.097 68.740 68.868 -0.052 0.000 0.884 207 T HN 0.693 nan 8.240 nan 0.000 0.479 208 K N 1.317 121.161 120.400 -0.926 0.000 2.044 208 K HA -0.190 4.132 4.320 0.003 0.000 0.210 208 K C 2.250 178.620 176.600 -0.383 0.000 1.049 208 K CA 1.652 57.314 56.287 -1.042 0.000 0.927 208 K CB -0.061 31.928 32.500 -0.853 0.000 0.713 208 K HN 0.354 nan 8.250 nan 0.000 0.443 209 E N 0.217 120.261 120.200 -0.260 0.000 2.058 209 E HA -0.270 4.082 4.350 0.003 0.000 0.194 209 E C 2.193 178.738 176.600 -0.092 0.000 0.997 209 E CA 1.551 57.870 56.400 -0.135 0.000 0.801 209 E CB 0.028 29.665 29.700 -0.105 0.000 0.746 209 E HN 0.370 nan 8.360 nan 0.000 0.450 210 Q N -0.198 119.545 119.800 -0.094 0.000 2.077 210 Q HA -0.191 4.151 4.340 0.003 0.000 0.206 210 Q C 2.232 178.223 176.000 -0.015 0.000 0.989 210 Q CA 2.043 57.820 55.803 -0.045 0.000 0.853 210 Q CB 0.012 28.729 28.738 -0.035 0.000 0.907 210 Q HN 0.182 nan 8.270 nan 0.000 0.418 211 V N 0.740 120.650 119.914 -0.008 0.000 2.343 211 V HA -0.257 3.865 4.120 0.003 0.000 0.247 211 V C 1.780 177.900 176.094 0.043 0.000 1.051 211 V CA 2.030 64.366 62.300 0.059 0.000 1.036 211 V CB -0.420 31.516 31.823 0.188 0.000 0.654 211 V HN 0.387 nan 8.190 nan 0.000 0.451 212 E N 0.319 120.529 120.200 0.016 0.000 2.274 212 E HA -0.133 4.219 4.350 0.003 0.000 0.194 212 E C 2.230 178.835 176.600 0.007 0.000 0.996 212 E CA 1.174 57.582 56.400 0.014 0.000 0.840 212 E CB -0.153 29.547 29.700 -0.001 0.000 0.772 212 E HN 0.713 nan 8.360 nan 0.000 0.491 213 S N 0.218 115.917 115.700 -0.001 0.000 2.515 213 S HA -0.026 4.446 4.470 0.003 0.000 0.231 213 S C 1.606 176.213 174.600 0.012 0.000 0.987 213 S CA 0.511 58.712 58.200 0.001 0.000 0.936 213 S CB -0.007 63.189 63.200 -0.006 0.000 0.766 213 S HN 0.197 nan 8.310 nan 0.000 0.528 214 L N 0.219 121.454 121.223 0.020 0.000 2.766 214 L HA 0.423 4.765 4.340 0.003 0.000 0.242 214 L C 1.619 178.507 176.870 0.030 0.000 1.136 214 L CA 0.296 55.153 54.840 0.028 0.000 0.933 214 L CB 0.236 42.316 42.059 0.035 0.000 1.241 214 L HN 0.540 nan 8.230 nan 0.000 0.522 215 G N 0.006 108.822 108.800 0.026 0.000 2.157 215 G HA2 -0.205 3.757 3.960 0.003 0.000 0.239 215 G HA3 -0.205 3.757 3.960 0.003 0.000 0.239 215 G C 0.472 175.388 174.900 0.027 0.000 0.982 215 G CA -0.201 44.915 45.100 0.025 0.000 0.650 215 G HN 0.474 nan 8.290 nan 0.000 0.527 216 G N -0.361 108.459 108.800 0.033 0.000 2.451 216 G HA2 0.575 4.537 3.960 0.003 0.000 0.303 216 G HA3 0.575 4.537 3.960 0.003 0.000 0.303 216 G C -0.168 174.759 174.900 0.046 0.000 1.166 216 G CA -0.602 44.518 45.100 0.033 0.000 0.884 216 G HN 0.321 nan 8.290 nan 0.000 0.514 217 K N 0.279 120.698 120.400 0.032 0.000 2.183 217 K HA 0.257 4.579 4.320 0.003 0.000 0.274 217 K C -1.084 175.562 176.600 0.076 0.000 1.009 217 K CA -0.417 55.899 56.287 0.048 0.000 0.888 217 K CB 1.614 34.119 32.500 0.008 0.000 1.078 217 K HN 0.346 nan 8.250 nan 0.000 0.459 218 F N 3.501 123.425 119.950 -0.044 0.000 2.412 218 F HA 0.233 4.762 4.527 0.003 0.000 0.348 218 F C 0.338 176.104 175.800 -0.057 0.000 1.102 218 F CA -0.626 57.342 58.000 -0.053 0.000 1.196 218 F CB 0.504 39.481 39.000 -0.038 0.000 1.144 218 F HN 0.372 nan 8.300 nan 0.000 0.541 219 I N 6.612 126.856 120.570 -0.542 0.000 2.406 219 I HA 0.051 4.223 4.170 0.003 0.000 0.293 219 I C 0.759 176.721 176.117 -0.258 0.000 1.101 219 I CA 0.090 61.175 61.300 -0.358 0.000 1.334 219 I CB 0.282 38.041 38.000 -0.401 0.000 1.421 219 I HN 0.768 nan 8.210 nan 0.000 0.513 220 T N 3.604 118.129 114.554 -0.048 0.000 2.757 220 T HA 0.538 4.890 4.350 0.003 0.000 0.179 220 T C 0.383 175.092 174.700 0.015 0.000 0.705 220 T CA -0.243 61.890 62.100 0.056 0.000 1.952 220 T CB 0.801 69.730 68.868 0.101 0.000 2.670 220 T HN 0.337 nan 8.240 nan 0.000 0.404 243 F N 1.426 121.379 119.950 0.006 0.000 2.108 243 F HA -0.228 4.301 4.527 0.003 0.000 0.118 243 F C 1.499 177.303 175.800 0.007 0.000 1.026 243 F CA 1.148 59.151 58.000 0.006 0.000 0.690 243 F CB -0.061 38.942 39.000 0.004 0.000 0.604 243 F HN 0.380 nan 8.300 nan 0.000 0.777 244 R N 1.875 122.507 120.500 0.220 0.000 2.328 244 R HA -0.041 4.301 4.340 0.003 0.000 0.206 244 R C 1.503 177.886 176.300 0.138 0.000 0.990 244 R CA 0.280 56.463 56.100 0.138 0.000 1.085 244 R CB -0.037 30.316 30.300 0.089 0.000 0.998 244 R HN 0.499 nan 8.270 nan 0.000 0.484 245 K N 0.210 120.731 120.400 0.201 0.000 2.546 245 K HA -0.020 4.302 4.320 0.003 0.000 0.198 245 K C 0.894 177.497 176.600 0.005 0.000 1.028 245 K CA 0.168 56.518 56.287 0.105 0.000 1.150 245 K CB 0.306 32.879 32.500 0.121 0.000 0.876 245 K HN -0.150 nan 8.250 nan 0.000 0.508 246 K N 0.506 120.915 120.400 0.015 0.000 2.525 246 K HA 0.004 4.326 4.320 0.003 0.000 0.192 246 K C 1.629 178.229 176.600 -0.000 0.000 1.029 246 K CA 0.378 56.660 56.287 -0.008 0.000 1.029 246 K CB 0.168 32.667 32.500 -0.000 0.000 0.814 246 K HN 0.101 nan 8.250 nan 0.000 0.503 247 Q N -0.561 119.248 119.800 0.014 0.000 2.226 247 Q HA -0.080 4.262 4.340 0.003 0.000 0.204 247 Q C 1.773 177.769 176.000 -0.007 0.000 0.975 247 Q CA 1.322 57.128 55.803 0.005 0.000 0.866 247 Q CB -0.002 28.748 28.738 0.021 0.000 0.915 247 Q HN 0.406 nan 8.270 nan 0.000 0.440 248 A N 0.683 123.502 122.820 -0.001 0.000 1.972 248 A HA -0.209 4.113 4.320 0.003 0.000 0.219 248 A C 1.895 179.472 177.584 -0.011 0.000 1.169 248 A CA 1.776 53.812 52.037 -0.002 0.000 0.635 248 A CB -0.330 18.663 19.000 -0.011 0.000 0.810 248 A HN 0.285 nan 8.150 nan 0.000 0.446 249 E N 0.188 120.375 120.200 -0.021 0.000 2.208 249 E HA 0.069 4.421 4.350 0.003 0.000 0.193 249 E C 1.868 178.452 176.600 -0.026 0.000 0.988 249 E CA 1.220 57.606 56.400 -0.024 0.000 0.828 249 E CB -0.406 29.279 29.700 -0.026 0.000 0.763 249 E HN 0.452 nan 8.360 nan 0.000 0.478 250 A N -0.137 122.664 122.820 -0.031 0.000 1.968 250 A HA -0.047 4.275 4.320 0.003 0.000 0.217 250 A C 2.387 179.932 177.584 -0.065 0.000 1.169 250 A CA 1.276 53.285 52.037 -0.046 0.000 0.638 250 A CB -0.438 18.531 19.000 -0.052 0.000 0.812 250 A HN 0.194 nan 8.150 nan 0.000 0.446 251 V N -0.075 119.806 119.914 -0.055 0.000 2.379 251 V HA -0.143 3.979 4.120 0.003 0.000 0.245 251 V C 2.394 178.483 176.094 -0.008 0.000 1.044 251 V CA 1.478 63.746 62.300 -0.053 0.000 1.036 251 V CB -0.428 31.402 31.823 0.013 0.000 0.664 251 V HN 0.604 nan 8.190 nan 0.000 0.453 252 L N 0.180 121.404 121.223 0.003 0.000 2.141 252 L HA -0.140 4.202 4.340 0.003 0.000 0.209 252 L C 2.412 179.276 176.870 -0.010 0.000 1.094 252 L CA 1.907 56.750 54.840 0.006 0.000 0.763 252 L CB -0.660 41.396 42.059 -0.005 0.000 0.908 252 L HN 0.363 nan 8.230 nan 0.000 0.437 253 K N -0.415 119.971 120.400 -0.023 0.000 2.097 253 K HA -0.175 4.147 4.320 0.003 0.000 0.206 253 K C 1.819 178.399 176.600 -0.033 0.000 1.049 253 K CA 1.140 57.411 56.287 -0.028 0.000 0.933 253 K CB 0.267 32.748 32.500 -0.032 0.000 0.717 253 K HN 0.314 nan 8.250 nan 0.000 0.442 254 E N 0.704 120.876 120.200 -0.047 0.000 2.060 254 E HA -0.137 4.215 4.350 0.003 0.000 0.189 254 E C 1.968 178.545 176.600 -0.038 0.000 0.974 254 E CA 0.422 56.787 56.400 -0.058 0.000 0.808 254 E CB -0.307 29.333 29.700 -0.101 0.000 0.768 254 E HN 0.165 nan 8.360 nan 0.000 0.453 255 L N 1.149 122.366 121.223 -0.010 0.000 2.129 255 L HA -0.136 4.206 4.340 0.003 0.000 0.212 255 L C 2.170 179.046 176.870 0.010 0.000 1.087 255 L CA 1.206 56.066 54.840 0.034 0.000 0.757 255 L CB -0.452 41.670 42.059 0.104 0.000 0.896 255 L HN -0.103 nan 8.230 nan 0.000 0.434 256 V N -0.806 119.107 119.914 -0.002 0.000 2.626 256 V HA -0.227 3.895 4.120 0.003 0.000 0.252 256 V C 2.347 178.434 176.094 -0.010 0.000 1.067 256 V CA 1.603 63.898 62.300 -0.007 0.000 1.081 256 V CB -0.566 31.250 31.823 -0.012 0.000 0.686 256 V HN 0.449 nan 8.190 nan 0.000 0.468 257 K N -0.825 119.564 120.400 -0.018 0.000 2.374 257 K HA 0.108 4.430 4.320 0.003 0.000 0.196 257 K C 0.531 177.111 176.600 -0.034 0.000 1.023 257 K CA 0.020 56.294 56.287 -0.022 0.000 1.103 257 K CB 0.360 32.843 32.500 -0.029 0.000 0.848 257 K HN 0.372 nan 8.250 nan 0.000 0.528 258 T N 1.647 116.176 114.554 -0.041 0.000 2.869 258 T HA 0.058 4.410 4.350 0.003 0.000 0.295 258 T C 0.451 175.090 174.700 -0.102 0.000 0.987 258 T CA -0.348 61.707 62.100 -0.074 0.000 1.109 258 T CB 1.305 70.143 68.868 -0.050 0.000 0.932 258 T HN 0.051 nan 8.240 nan 0.000 0.518 259 D N 1.568 121.843 120.400 -0.208 0.000 2.214 259 D HA 0.104 4.746 4.640 0.003 0.000 0.217 259 D C 0.382 176.401 176.300 -0.467 0.000 0.973 259 D CA 0.805 54.573 54.000 -0.387 0.000 0.880 259 D CB 0.278 40.650 40.800 -0.714 0.000 1.031 259 D HN 0.320 nan 8.370 nan 0.000 0.468 260 I N 0.774 121.068 120.570 -0.461 0.000 2.378 260 I HA 0.378 4.550 4.170 0.003 0.000 0.291 260 I C -0.396 175.650 176.117 -0.118 0.000 0.992 260 I CA -0.625 60.503 61.300 -0.287 0.000 1.154 260 I CB 1.976 39.809 38.000 -0.277 0.000 1.315 260 I HN -0.138 nan 8.210 nan 0.000 0.448 261 A N 7.675 130.477 122.820 -0.031 0.000 2.287 261 A HA 0.850 5.172 4.320 0.003 0.000 0.317 261 A C -0.615 177.020 177.584 0.085 0.000 1.220 261 A CA -0.393 51.695 52.037 0.084 0.000 0.835 261 A CB 0.368 19.442 19.000 0.123 0.000 1.180 261 A HN 0.639 nan 8.150 nan 0.000 0.500 262 I N 2.770 123.425 120.570 0.141 0.000 2.382 262 I HA 0.365 4.537 4.170 0.003 0.000 0.286 262 I C 0.208 176.430 176.117 0.175 0.000 1.002 262 I CA -0.249 61.117 61.300 0.111 0.000 1.135 262 I CB 2.334 40.387 38.000 0.088 0.000 1.288 262 I HN 0.706 nan 8.210 nan 0.000 0.448 263 T N 0.551 115.162 114.554 0.094 0.000 2.779 263 T HA 0.433 4.785 4.350 0.003 0.000 0.280 263 T C 0.402 175.141 174.700 0.065 0.000 0.987 263 T CA -0.487 61.664 62.100 0.085 0.000 0.966 263 T CB 1.465 70.281 68.868 -0.086 0.000 0.933 263 T HN 0.685 nan 8.240 nan 0.000 0.442 264 T N -0.884 113.725 114.554 0.092 0.000 3.170 264 T HA 0.526 4.878 4.350 0.003 0.000 0.288 264 T C 0.627 175.365 174.700 0.063 0.000 0.992 264 T CA -0.158 61.984 62.100 0.071 0.000 0.909 264 T CB -0.016 68.899 68.868 0.078 0.000 1.133 264 T HN 0.960 nan 8.240 nan 0.000 0.530 265 A N 1.754 124.612 122.820 0.062 0.000 2.302 265 A HA 0.722 5.044 4.320 0.003 0.000 0.295 265 A C -0.478 177.128 177.584 0.038 0.000 1.235 265 A CA -0.385 51.686 52.037 0.057 0.000 0.876 265 A CB 0.001 19.042 19.000 0.067 0.000 1.133 265 A HN 0.456 nan 8.150 nan 0.000 0.533 266 L N 2.190 123.436 121.223 0.038 0.000 2.303 266 L HA 0.670 5.012 4.340 0.003 0.000 0.266 266 L C -0.310 176.578 176.870 0.030 0.000 1.011 266 L CA -0.196 54.663 54.840 0.031 0.000 0.818 266 L CB 1.970 44.049 42.059 0.033 0.000 1.326 266 L HN 0.620 nan 8.230 nan 0.000 0.435 267 I N 1.946 122.531 120.570 0.025 0.000 2.531 267 I HA 0.283 4.455 4.170 0.003 0.000 0.283 267 I C -2.358 173.772 176.117 0.022 0.000 1.083 267 I CA -1.651 59.663 61.300 0.024 0.000 1.071 267 I CB 1.896 39.909 38.000 0.022 0.000 1.210 267 I HN 0.314 nan 8.210 nan 0.000 0.450 268 P HA 0.087 nan 4.420 nan 0.000 0.261 268 P C 0.993 178.304 177.300 0.018 0.000 1.183 268 P CA 0.915 64.028 63.100 0.022 0.000 0.761 268 P CB 0.630 32.344 31.700 0.023 0.000 0.785 269 G N 1.891 110.700 108.800 0.014 0.000 2.284 269 G HA2 -0.214 3.748 3.960 0.003 0.000 0.247 269 G HA3 -0.214 3.748 3.960 0.003 0.000 0.247 269 G C 0.257 175.162 174.900 0.009 0.000 1.012 269 G CA 0.023 45.129 45.100 0.010 0.000 0.618 269 G HN 0.519 nan 8.290 nan 0.000 0.521 270 K N 0.966 121.373 120.400 0.011 0.000 2.211 270 K HA 0.652 4.974 4.320 0.003 0.000 0.237 270 K C -2.467 174.138 176.600 0.008 0.000 1.002 270 K CA -1.964 54.329 56.287 0.010 0.000 0.885 270 K CB 0.852 33.359 32.500 0.012 0.000 1.136 270 K HN 0.134 nan 8.250 nan 0.000 0.448 271 P HA 0.170 nan 4.420 nan 0.000 0.274 271 P C -0.787 176.516 177.300 0.005 0.000 1.237 271 P CA -0.455 62.647 63.100 0.004 0.000 0.793 271 P CB 0.367 32.068 31.700 0.001 0.000 0.977 272 A N 3.199 126.021 122.820 0.002 0.000 2.425 272 A HA 0.423 4.745 4.320 0.003 0.000 0.242 272 A C -1.916 175.668 177.584 -0.000 0.000 1.077 272 A CA -1.046 50.993 52.037 0.003 0.000 0.781 272 A CB -1.269 17.730 19.000 -0.002 0.000 1.020 272 A HN 0.469 nan 8.150 nan 0.000 0.494 273 P HA 0.188 nan 4.420 nan 0.000 0.271 273 P C -0.631 176.659 177.300 -0.017 0.000 1.216 273 P CA -0.065 63.036 63.100 0.002 0.000 0.776 273 P CB 0.628 32.337 31.700 0.016 0.000 0.881 274 V N 5.003 124.904 119.914 -0.022 0.000 2.405 274 V HA 0.044 4.166 4.120 0.003 0.000 0.264 274 V C 1.640 177.699 176.094 -0.058 0.000 1.048 274 V CA 0.291 62.563 62.300 -0.046 0.000 0.966 274 V CB 0.118 31.919 31.823 -0.037 0.000 1.015 274 V HN 0.484 nan 8.190 nan 0.000 0.477 275 L N 5.186 126.340 121.223 -0.116 0.000 2.537 275 L HA 0.421 4.763 4.340 0.003 0.000 0.224 275 L C 0.382 177.093 176.870 -0.265 0.000 1.065 275 L CA 0.556 55.300 54.840 -0.159 0.000 0.860 275 L CB 0.350 42.285 42.059 -0.207 0.000 1.086 275 L HN 0.459 nan 8.230 nan 0.000 0.482 276 I N 0.883 121.280 120.570 -0.289 0.000 2.495 276 I HA 0.156 4.328 4.170 0.003 0.000 0.277 276 I C 0.386 176.421 176.117 -0.137 0.000 1.045 276 I CA -0.433 60.720 61.300 -0.246 0.000 1.135 276 I CB 1.492 39.291 38.000 -0.336 0.000 1.241 276 I HN 0.040 nan 8.210 nan 0.000 0.469 277 T N -0.020 114.479 114.554 -0.091 0.000 2.748 277 T HA 0.025 4.377 4.350 0.003 0.000 0.304 277 T C 1.102 175.771 174.700 -0.051 0.000 1.041 277 T CA -0.240 61.824 62.100 -0.060 0.000 1.033 277 T CB 1.459 70.299 68.868 -0.047 0.000 0.995 277 T HN 0.722 nan 8.240 nan 0.000 0.536 278 E N -0.101 120.082 120.200 -0.030 0.000 2.204 278 E HA -0.211 4.141 4.350 0.003 0.000 0.195 278 E C 1.973 178.536 176.600 -0.060 0.000 0.990 278 E CA 1.179 57.574 56.400 -0.008 0.000 0.821 278 E CB -0.042 29.678 29.700 0.032 0.000 0.750 278 E HN 0.825 nan 8.360 nan 0.000 0.477 279 E N -0.031 120.130 120.200 -0.065 0.000 2.047 279 E HA -0.191 4.161 4.350 0.003 0.000 0.191 279 E C 2.041 178.586 176.600 -0.091 0.000 0.987 279 E CA 1.265 57.614 56.400 -0.086 0.000 0.799 279 E CB -0.017 29.646 29.700 -0.061 0.000 0.752 279 E HN 0.384 nan 8.360 nan 0.000 0.449 280 M N 0.322 119.881 119.600 -0.069 0.000 2.229 280 M HA -0.141 4.341 4.480 0.003 0.000 0.264 280 M C 2.452 178.716 176.300 -0.061 0.000 1.063 280 M CA 1.090 56.356 55.300 -0.057 0.000 1.114 280 M CB -0.161 32.412 32.600 -0.045 0.000 1.387 280 M HN 0.134 nan 8.290 nan 0.000 0.420 281 V N -1.325 118.550 119.914 -0.064 0.000 2.809 281 V HA -0.147 3.975 4.120 0.003 0.000 0.256 281 V C 2.189 178.239 176.094 -0.073 0.000 1.080 281 V CA 2.059 64.337 62.300 -0.037 0.000 1.102 281 V CB -1.557 30.276 31.823 0.017 0.000 0.705 281 V HN 0.607 nan 8.190 nan 0.000 0.475 282 T N -1.185 113.246 114.554 -0.204 0.000 2.867 282 T HA -0.125 4.227 4.350 0.003 0.000 0.268 282 T C 1.754 176.373 174.700 -0.135 0.000 1.057 282 T CA 1.549 63.463 62.100 -0.310 0.000 1.136 282 T CB -0.577 68.016 68.868 -0.457 0.000 0.874 282 T HN 0.595 nan 8.240 nan 0.000 0.466 283 K N 0.542 120.886 120.400 -0.094 0.000 2.525 283 K HA 0.251 4.573 4.320 0.003 0.000 0.192 283 K C 0.664 177.247 176.600 -0.028 0.000 1.029 283 K CA 0.093 56.348 56.287 -0.053 0.000 1.029 283 K CB -0.160 32.313 32.500 -0.046 0.000 0.814 283 K HN 0.453 nan 8.250 nan 0.000 0.503 284 M N 2.145 121.732 119.600 -0.021 0.000 2.255 284 M HA 0.072 4.554 4.480 0.003 0.000 0.336 284 M C 0.238 176.546 176.300 0.012 0.000 1.135 284 M CA -0.136 55.164 55.300 -0.000 0.000 1.145 284 M CB 0.825 33.429 32.600 0.006 0.000 1.473 284 M HN 0.005 nan 8.290 nan 0.000 0.462 285 K N 1.710 122.121 120.400 0.018 0.000 2.258 285 K HA 0.454 4.776 4.320 0.003 0.000 0.264 285 K C -2.762 173.866 176.600 0.048 0.000 1.007 285 K CA -1.469 54.836 56.287 0.030 0.000 0.941 285 K CB -0.391 32.129 32.500 0.032 0.000 0.966 285 K HN 0.193 nan 8.250 nan 0.000 0.480 286 P HA 0.118 nan 4.420 nan 0.000 0.274 286 P C 0.465 177.812 177.300 0.079 0.000 1.231 286 P CA 0.187 63.321 63.100 0.056 0.000 0.790 286 P CB 0.985 32.709 31.700 0.040 0.000 0.951 287 G N 0.470 109.323 108.800 0.088 0.000 2.205 287 G HA2 -0.242 3.720 3.960 0.003 0.000 0.261 287 G HA3 -0.242 3.720 3.960 0.003 0.000 0.261 287 G C 0.424 175.467 174.900 0.238 0.000 0.980 287 G CA 0.146 45.329 45.100 0.139 0.000 0.632 287 G HN 0.609 nan 8.290 nan 0.000 0.533 288 S N -0.500 115.291 115.700 0.151 0.000 2.585 288 S HA 0.561 5.033 4.470 0.003 0.000 0.273 288 S C 0.404 175.041 174.600 0.062 0.000 1.339 288 S CA 0.282 58.532 58.200 0.085 0.000 1.028 288 S CB 2.023 65.240 63.200 0.028 0.000 0.906 288 S HN 1.632 nan 8.310 nan 0.000 0.528 289 V N 2.422 122.335 119.914 -0.001 0.000 2.735 289 V HA 0.699 4.821 4.120 0.003 0.000 0.310 289 V C -1.005 175.076 176.094 -0.022 0.000 1.061 289 V CA -0.801 61.504 62.300 0.009 0.000 0.913 289 V CB 1.436 33.288 31.823 0.049 0.000 1.005 289 V HN 0.795 nan 8.190 nan 0.000 0.428 290 I N 5.931 126.492 120.570 -0.016 0.000 2.378 290 I HA 0.482 4.654 4.170 0.003 0.000 0.291 290 I C -0.665 175.435 176.117 -0.028 0.000 0.992 290 I CA -0.656 60.627 61.300 -0.028 0.000 1.154 290 I CB 1.915 39.886 38.000 -0.049 0.000 1.315 290 I HN 0.469 nan 8.210 nan 0.000 0.448 291 I N 5.150 125.711 120.570 -0.015 0.000 2.330 291 I HA 0.188 4.360 4.170 0.003 0.000 0.286 291 I C -0.352 175.754 176.117 -0.019 0.000 1.025 291 I CA -0.188 61.104 61.300 -0.014 0.000 1.197 291 I CB 1.198 39.210 38.000 0.020 0.000 1.358 291 I HN 0.500 nan 8.210 nan 0.000 0.467 292 D N 7.200 127.576 120.400 -0.041 0.000 2.479 292 D HA 0.195 4.837 4.640 0.003 0.000 0.218 292 D C 1.159 177.450 176.300 -0.014 0.000 1.131 292 D CA -0.190 53.787 54.000 -0.037 0.000 0.916 292 D CB 0.941 41.709 40.800 -0.054 0.000 1.022 292 D HN 0.439 nan 8.370 nan 0.000 0.515 293 L N 1.965 123.194 121.223 0.009 0.000 2.456 293 L HA -0.068 4.274 4.340 0.003 0.000 0.224 293 L C 1.845 178.728 176.870 0.022 0.000 1.148 293 L CA 0.585 55.441 54.840 0.027 0.000 0.825 293 L CB -0.030 42.054 42.059 0.042 0.000 0.937 293 L HN 0.340 nan 8.230 nan 0.000 0.450 294 A N -1.034 121.792 122.820 0.009 0.000 2.307 294 A HA 0.031 4.353 4.320 0.003 0.000 0.218 294 A C 2.051 179.635 177.584 -0.000 0.000 1.228 294 A CA 0.167 52.209 52.037 0.008 0.000 0.857 294 A CB -0.177 18.824 19.000 0.002 0.000 0.897 294 A HN 0.155 nan 8.150 nan 0.000 0.495 295 V N 0.181 120.092 119.914 -0.004 0.000 2.453 295 V HA -0.287 3.834 4.120 0.003 0.000 0.252 295 V C 2.096 178.189 176.094 -0.003 0.000 1.068 295 V CA 2.760 65.053 62.300 -0.010 0.000 1.070 295 V CB -0.398 31.416 31.823 -0.016 0.000 0.664 295 V HN 0.750 nan 8.190 nan 0.000 0.461 296 E N -0.118 120.085 120.200 0.006 0.000 2.204 296 E HA -0.037 4.314 4.350 0.003 0.000 0.194 296 E C 1.879 178.480 176.600 0.002 0.000 0.989 296 E CA 1.065 57.468 56.400 0.006 0.000 0.824 296 E CB -0.232 29.475 29.700 0.012 0.000 0.756 296 E HN 0.672 nan 8.360 nan 0.000 0.477 297 A N -0.318 122.504 122.820 0.004 0.000 2.379 297 A HA 0.395 4.717 4.320 0.003 0.000 0.236 297 A C 1.401 178.984 177.584 -0.002 0.000 1.272 297 A CA 0.637 52.676 52.037 0.003 0.000 0.886 297 A CB 0.110 19.115 19.000 0.008 0.000 0.962 297 A HN 0.304 nan 8.150 nan 0.000 0.504 298 G N -2.314 106.483 108.800 -0.006 0.000 2.211 298 G HA2 0.330 4.292 3.960 0.003 0.000 0.201 298 G HA3 0.330 4.292 3.960 0.003 0.000 0.201 298 G C 1.155 176.044 174.900 -0.017 0.000 0.997 298 G CA 0.282 45.376 45.100 -0.010 0.000 0.652 298 G HN 2.361 nan 8.290 nan 0.000 0.500 299 G N -0.625 108.164 108.800 -0.019 0.000 2.721 299 G HA2 -0.027 3.935 3.960 0.003 0.000 0.686 299 G HA3 -0.027 3.935 3.960 0.003 0.000 0.686 299 G C 0.214 175.089 174.900 -0.041 0.000 1.236 299 G CA 0.366 45.448 45.100 -0.031 0.000 0.786 299 G HN 0.957 nan 8.290 nan 0.000 0.616 300 N N -0.795 117.870 118.700 -0.058 0.000 2.494 300 N HA 0.146 4.888 4.740 0.003 0.000 0.182 300 N C 0.664 176.102 175.510 -0.121 0.000 1.076 300 N CA 0.915 53.911 53.050 -0.089 0.000 0.908 300 N CB 0.412 38.829 38.487 -0.117 0.000 0.967 300 N HN 0.639 nan 8.380 nan 0.000 0.449 301 C N 1.147 120.387 119.300 -0.100 0.000 2.396 301 C HA 0.373 4.835 4.460 0.003 0.000 0.321 301 C C -1.567 173.388 174.990 -0.058 0.000 1.233 301 C CA -1.997 56.965 59.018 -0.093 0.000 1.440 301 C CB 1.289 28.969 27.740 -0.100 0.000 2.110 301 C HN 0.229 nan 8.230 nan 0.000 0.473 302 P HA -0.009 nan 4.420 nan 0.000 0.233 302 P C 1.102 178.387 177.300 -0.023 0.000 1.167 302 P CA 1.039 64.121 63.100 -0.030 0.000 0.770 302 P CB 0.139 31.826 31.700 -0.023 0.000 0.837 303 L N -0.247 120.961 121.223 -0.024 0.000 2.418 303 L HA 0.032 4.374 4.340 0.003 0.000 0.218 303 L C 1.325 178.178 176.870 -0.028 0.000 1.125 303 L CA 0.184 55.013 54.840 -0.018 0.000 0.835 303 L CB -0.566 41.490 42.059 -0.005 0.000 0.953 303 L HN 0.009 nan 8.230 nan 0.000 0.454 304 S N -0.006 115.672 115.700 -0.036 0.000 2.564 304 S HA 0.215 4.687 4.470 0.003 0.000 0.278 304 S C -0.190 174.389 174.600 -0.034 0.000 1.333 304 S CA -0.504 57.671 58.200 -0.041 0.000 1.048 304 S CB 1.303 64.473 63.200 -0.050 0.000 0.900 304 S HN 0.171 nan 8.310 nan 0.000 0.505 305 E N 2.247 122.426 120.200 -0.036 0.000 2.224 305 E HA 0.392 4.744 4.350 0.003 0.000 0.265 305 E C -2.740 173.845 176.600 -0.025 0.000 0.878 305 E CA -2.626 53.758 56.400 -0.026 0.000 0.759 305 E CB 1.579 31.265 29.700 -0.022 0.000 1.164 305 E HN 0.435 nan 8.360 nan 0.000 0.414 306 P HA -0.038 nan 4.420 nan 0.000 0.261 306 P C 0.564 177.867 177.300 0.005 0.000 1.173 306 P CA 1.011 64.108 63.100 -0.005 0.000 0.760 306 P CB 0.444 32.144 31.700 0.000 0.000 0.783 307 G N 1.602 110.416 108.800 0.023 0.000 2.148 307 G HA2 -0.243 3.719 3.960 0.003 0.000 0.254 307 G HA3 -0.243 3.719 3.960 0.003 0.000 0.254 307 G C -0.071 174.861 174.900 0.053 0.000 0.981 307 G CA 0.605 45.739 45.100 0.057 0.000 0.670 307 G HN 0.759 nan 8.290 nan 0.000 0.528 308 K N -1.145 119.257 120.400 0.002 0.000 2.548 308 K HA 0.736 5.057 4.320 0.003 0.000 0.282 308 K C -0.791 175.777 176.600 -0.054 0.000 1.006 308 K CA -1.404 54.882 56.287 -0.003 0.000 0.892 308 K CB 1.377 33.879 32.500 0.005 0.000 1.499 308 K HN 0.148 nan 8.250 nan 0.000 0.433 309 I N 2.071 122.626 120.570 -0.026 0.000 2.347 309 I HA 0.159 4.331 4.170 0.003 0.000 0.283 309 I C -0.074 176.032 176.117 -0.018 0.000 1.058 309 I CA -1.148 60.132 61.300 -0.033 0.000 1.202 309 I CB 1.405 39.407 38.000 0.003 0.000 1.386 309 I HN 0.340 nan 8.210 nan 0.000 0.475 310 V N 7.937 127.833 119.914 -0.029 0.000 2.649 310 V HA 0.389 4.511 4.120 0.003 0.000 0.292 310 V C 0.014 176.093 176.094 -0.026 0.000 1.055 310 V CA -0.043 62.241 62.300 -0.027 0.000 1.023 310 V CB 1.817 33.620 31.823 -0.033 0.000 0.992 310 V HN 0.420 nan 8.190 nan 0.000 0.480 311 V N 6.698 126.594 119.914 -0.030 0.000 2.555 311 V HA 0.659 4.781 4.120 0.003 0.000 0.302 311 V C -0.147 175.905 176.094 -0.070 0.000 1.038 311 V CA -0.724 61.557 62.300 -0.032 0.000 0.887 311 V CB 1.586 33.397 31.823 -0.021 0.000 0.991 311 V HN 0.958 nan 8.190 nan 0.000 0.434 312 K N 2.321 122.669 120.400 -0.087 0.000 2.570 312 K HA 0.372 4.694 4.320 0.003 0.000 0.256 312 K C -0.552 175.940 176.600 -0.181 0.000 0.939 312 K CA -0.662 55.489 56.287 -0.228 0.000 0.833 312 K CB 0.889 33.206 32.500 -0.306 0.000 1.318 312 K HN 0.902 nan 8.250 nan 0.000 0.433 313 H N 0.995 120.062 119.070 -0.005 0.000 2.899 313 H HA -0.197 4.360 4.556 0.003 0.000 0.282 313 H C 0.685 176.014 175.328 0.001 0.000 1.198 313 H CA 1.559 57.604 56.048 -0.004 0.000 1.140 313 H CB -1.489 28.269 29.762 -0.008 0.000 1.317 313 H HN 1.154 nan 8.280 nan 0.000 0.375 314 G N -1.284 107.552 108.800 0.060 0.000 2.179 314 G HA2 -0.283 3.679 3.960 0.003 0.000 0.260 314 G HA3 -0.283 3.679 3.960 0.003 0.000 0.260 314 G C 0.197 175.127 174.900 0.051 0.000 0.977 314 G CA 0.266 45.395 45.100 0.049 0.000 0.641 314 G HN 0.532 nan 8.290 nan 0.000 0.533 315 V N 0.704 120.649 119.914 0.052 0.000 2.417 315 V HA 0.469 4.591 4.120 0.003 0.000 0.291 315 V C 0.448 176.559 176.094 0.028 0.000 1.024 315 V CA -1.008 61.321 62.300 0.047 0.000 0.861 315 V CB 1.740 33.594 31.823 0.052 0.000 0.985 315 V HN 0.271 nan 8.190 nan 0.000 0.436 316 K N 4.582 125.002 120.400 0.034 0.000 2.316 316 K HA 0.489 4.811 4.320 0.003 0.000 0.289 316 K C -0.948 175.655 176.600 0.004 0.000 1.070 316 K CA -0.141 56.159 56.287 0.022 0.000 0.928 316 K CB 0.680 33.206 32.500 0.044 0.000 1.039 316 K HN 0.498 nan 8.250 nan 0.000 0.480 317 I N 3.940 124.500 120.570 -0.016 0.000 2.330 317 I HA 0.105 4.277 4.170 0.003 0.000 0.286 317 I C -0.488 175.590 176.117 -0.064 0.000 1.025 317 I CA -0.654 60.625 61.300 -0.036 0.000 1.197 317 I CB 1.377 39.356 38.000 -0.035 0.000 1.358 317 I HN 0.185 nan 8.210 nan 0.000 0.467 318 V N 5.023 124.884 119.914 -0.088 0.000 2.439 318 V HA 0.699 4.821 4.120 0.003 0.000 0.282 318 V C 0.805 176.767 176.094 -0.220 0.000 1.039 318 V CA -0.423 61.765 62.300 -0.187 0.000 0.913 318 V CB 1.292 33.007 31.823 -0.180 0.000 0.983 318 V HN 0.892 nan 8.190 nan 0.000 0.460 319 G N 3.116 111.742 108.800 -0.289 0.000 4.370 319 G HA2 0.285 4.247 3.960 0.003 0.000 0.295 319 G HA3 0.285 4.247 3.960 0.003 0.000 0.295 319 G C -0.310 174.505 174.900 -0.142 0.000 1.312 319 G CA -0.487 44.508 45.100 -0.175 0.000 0.845 319 G HN 0.663 nan 8.290 nan 0.000 0.531 320 H N 1.313 120.387 119.070 0.006 0.000 2.732 320 H HA 0.238 4.796 4.556 0.003 0.000 0.351 320 H C 1.101 176.430 175.328 0.003 0.000 1.090 320 H CA 0.480 56.530 56.048 0.003 0.000 1.431 320 H CB 1.170 30.932 29.762 -0.001 0.000 1.447 320 H HN 0.455 nan 8.280 nan 0.000 0.582 321 T N -0.532 114.102 114.554 0.133 0.000 2.874 321 T HA 0.052 4.404 4.350 0.003 0.000 0.281 321 T C 0.716 175.454 174.700 0.064 0.000 0.994 321 T CA -0.949 61.194 62.100 0.072 0.000 1.015 321 T CB 0.636 69.530 68.868 0.043 0.000 1.028 321 T HN 0.623 nan 8.240 nan 0.000 0.523 322 N N 0.301 119.028 118.700 0.046 0.000 2.669 322 N HA -0.153 4.589 4.740 0.003 0.000 0.266 322 N C 0.667 176.197 175.510 0.033 0.000 1.024 322 N CA 0.675 53.745 53.050 0.034 0.000 0.766 322 N CB -1.397 37.098 38.487 0.013 0.000 0.898 322 N HN 0.560 nan 8.380 nan 0.000 0.548 323 V N 1.011 120.956 119.914 0.052 0.000 2.407 323 V HA -0.134 3.988 4.120 0.003 0.000 0.248 323 V C -0.493 175.626 176.094 0.042 0.000 1.055 323 V CA 2.033 64.363 62.300 0.051 0.000 1.049 323 V CB -0.884 30.983 31.823 0.072 0.000 0.662 323 V HN 0.404 nan 8.190 nan 0.000 0.455 324 P HA -0.176 nan 4.420 nan 0.000 0.217 324 P C 2.028 179.340 177.300 0.021 0.000 1.148 324 P CA 1.977 65.105 63.100 0.046 0.000 0.828 324 P CB -0.096 31.638 31.700 0.056 0.000 0.783 325 S N -0.961 114.741 115.700 0.003 0.000 2.453 325 S HA -0.076 4.396 4.470 0.003 0.000 0.231 325 S C 1.675 176.260 174.600 -0.025 0.000 1.005 325 S CA 0.621 58.809 58.200 -0.019 0.000 0.949 325 S CB -0.590 62.594 63.200 -0.027 0.000 0.774 325 S HN 0.065 nan 8.310 nan 0.000 0.510 326 R N 0.299 120.783 120.500 -0.026 0.000 2.339 326 R HA 0.068 4.410 4.340 0.003 0.000 0.199 326 R C 0.077 176.370 176.300 -0.011 0.000 1.018 326 R CA 0.555 56.626 56.100 -0.047 0.000 1.036 326 R CB 0.102 30.353 30.300 -0.081 0.000 0.899 326 R HN 0.299 nan 8.270 nan 0.000 0.473 327 V N -1.270 118.652 119.914 0.013 0.000 2.724 327 V HA 0.277 4.399 4.120 0.003 0.000 0.341 327 V C 0.755 176.854 176.094 0.008 0.000 1.254 327 V CA -0.152 62.166 62.300 0.030 0.000 1.261 327 V CB 0.799 32.665 31.823 0.073 0.000 1.445 327 V HN 0.133 nan 8.190 nan 0.000 0.652 328 A N 0.805 123.621 122.820 -0.007 0.000 2.066 328 A HA 0.222 4.544 4.320 0.003 0.000 0.218 328 A C 2.199 179.776 177.584 -0.012 0.000 1.157 328 A CA 1.692 53.719 52.037 -0.016 0.000 0.670 328 A CB 0.028 19.011 19.000 -0.028 0.000 0.804 328 A HN 0.860 nan 8.150 nan 0.000 0.453 329 A N -0.746 122.068 122.820 -0.011 0.000 2.067 329 A HA -0.029 4.293 4.320 0.003 0.000 0.217 329 A C 1.628 179.207 177.584 -0.008 0.000 1.156 329 A CA 1.541 53.573 52.037 -0.009 0.000 0.683 329 A CB -0.129 18.864 19.000 -0.011 0.000 0.808 329 A HN 0.414 nan 8.150 nan 0.000 0.455 330 D N -0.970 119.422 120.400 -0.013 0.000 2.431 330 D HA 0.215 4.857 4.640 0.003 0.000 0.227 330 D C 2.198 178.500 176.300 0.003 0.000 1.030 330 D CA 0.961 54.951 54.000 -0.016 0.000 0.897 330 D CB -0.126 40.646 40.800 -0.047 0.000 1.058 330 D HN 0.310 nan 8.370 nan 0.000 0.500 331 A N 0.935 123.761 122.820 0.010 0.000 1.908 331 A HA -0.172 4.150 4.320 0.003 0.000 0.218 331 A C 2.372 179.994 177.584 0.063 0.000 1.181 331 A CA 1.919 53.978 52.037 0.037 0.000 0.627 331 A CB -0.473 18.546 19.000 0.031 0.000 0.818 331 A HN 0.148 nan 8.150 nan 0.000 0.445 332 S N 0.144 115.864 115.700 0.033 0.000 2.345 332 S HA -0.068 4.404 4.470 0.003 0.000 0.220 332 S C -0.278 174.373 174.600 0.085 0.000 1.031 332 S CA 1.409 59.634 58.200 0.043 0.000 0.996 332 S CB -1.208 61.994 63.200 0.004 0.000 0.882 332 S HN 0.509 nan 8.310 nan 0.000 0.445 333 P HA -0.111 nan 4.420 nan 0.000 0.216 333 P C 1.357 178.691 177.300 0.057 0.000 1.154 333 P CA 1.119 64.253 63.100 0.056 0.000 0.865 333 P CB -0.235 31.483 31.700 0.030 0.000 0.789 334 L N -2.702 118.553 121.223 0.052 0.000 2.027 334 L HA -0.128 4.214 4.340 0.003 0.000 0.206 334 L C 2.625 179.508 176.870 0.022 0.000 1.074 334 L CA 1.193 56.048 54.840 0.026 0.000 0.745 334 L CB -1.062 41.006 42.059 0.015 0.000 0.898 334 L HN -0.133 nan 8.230 nan 0.000 0.433 335 F N 1.066 120.972 119.950 -0.074 0.000 2.065 335 F HA -0.334 4.194 4.527 0.003 0.000 0.298 335 F C 2.538 178.247 175.800 -0.151 0.000 1.112 335 F CA 1.631 59.565 58.000 -0.111 0.000 1.212 335 F CB -0.349 38.598 39.000 -0.087 0.000 0.975 335 F HN 0.024 nan 8.300 nan 0.000 0.476 336 A N -0.139 122.786 122.820 0.175 0.000 1.908 336 A HA -0.239 4.083 4.320 0.003 0.000 0.218 336 A C 2.310 179.858 177.584 -0.061 0.000 1.181 336 A CA 1.806 53.885 52.037 0.070 0.000 0.627 336 A CB -0.746 18.353 19.000 0.165 0.000 0.818 336 A HN 0.273 nan 8.150 nan 0.000 0.445 337 K N 0.264 120.648 120.400 -0.027 0.000 2.032 337 K HA -0.161 4.161 4.320 0.003 0.000 0.209 337 K C 1.725 178.250 176.600 -0.126 0.000 1.048 337 K CA 1.978 58.239 56.287 -0.044 0.000 0.927 337 K CB -0.772 31.713 32.500 -0.025 0.000 0.712 337 K HN 0.718 nan 8.250 nan 0.000 0.441 338 N N 0.288 118.861 118.700 -0.212 0.000 2.094 338 N HA -0.192 4.550 4.740 0.003 0.000 0.191 338 N C 1.623 176.942 175.510 -0.318 0.000 1.023 338 N CA 0.933 53.812 53.050 -0.285 0.000 0.857 338 N CB -0.077 38.135 38.487 -0.458 0.000 1.013 338 N HN -0.028 nan 8.380 nan 0.000 0.426 339 L N 0.540 121.458 121.223 -0.509 0.000 2.056 339 L HA -0.050 4.292 4.340 0.003 0.000 0.207 339 L C 2.066 178.689 176.870 -0.411 0.000 1.078 339 L CA 1.180 55.571 54.840 -0.749 0.000 0.749 339 L CB -1.067 39.990 42.059 -1.670 0.000 0.901 339 L HN 0.247 nan 8.230 nan 0.000 0.433 340 L N -0.338 120.756 121.223 -0.215 0.000 2.093 340 L HA -0.163 4.179 4.340 0.003 0.000 0.208 340 L C 2.175 179.097 176.870 0.086 0.000 1.085 340 L CA 1.523 56.454 54.840 0.152 0.000 0.755 340 L CB -0.616 41.558 42.059 0.193 0.000 0.904 340 L HN 0.292 nan 8.230 nan 0.000 0.435 341 N N -0.965 117.748 118.700 0.021 0.000 2.244 341 N HA -0.203 4.539 4.740 0.003 0.000 0.183 341 N C 1.704 177.252 175.510 0.063 0.000 1.016 341 N CA 1.398 54.463 53.050 0.026 0.000 0.866 341 N CB -0.399 38.085 38.487 -0.004 0.000 0.980 341 N HN 0.459 nan 8.380 nan 0.000 0.430 342 F N 0.971 120.877 119.950 -0.073 0.000 2.206 342 F HA 0.028 4.557 4.527 0.003 0.000 0.298 342 F C 1.863 177.707 175.800 0.073 0.000 1.090 342 F CA 0.546 58.519 58.000 -0.046 0.000 1.323 342 F CB -0.148 38.767 39.000 -0.141 0.000 1.028 342 F HN -0.051 nan 8.300 nan 0.000 0.492 343 L N -0.268 120.915 121.223 -0.066 0.000 2.249 343 L HA 0.072 4.414 4.340 0.003 0.000 0.207 343 L C 2.066 178.979 176.870 0.070 0.000 1.090 343 L CA 1.847 56.668 54.840 -0.032 0.000 0.802 343 L CB -1.250 40.950 42.059 0.235 0.000 0.947 343 L HN 0.075 nan 8.230 nan 0.000 0.453 344 T N 1.197 115.787 114.554 0.060 0.000 2.720 344 T HA -0.060 4.292 4.350 0.003 0.000 0.268 344 T C -0.641 174.040 174.700 -0.032 0.000 1.037 344 T CA 1.831 63.962 62.100 0.053 0.000 1.144 344 T CB -0.985 67.912 68.868 0.048 0.000 0.864 344 T HN 0.319 nan 8.240 nan 0.000 0.444 345 P HA -0.033 nan 4.420 nan 0.000 0.231 345 P C 0.815 177.858 177.300 -0.428 0.000 1.158 345 P CA 0.986 63.898 63.100 -0.314 0.000 0.763 345 P CB -0.052 31.375 31.700 -0.455 0.000 0.805 346 H N -2.538 116.479 119.070 -0.087 0.000 2.740 346 H HA 0.198 4.756 4.556 0.003 0.000 0.265 346 H C 0.456 175.770 175.328 -0.023 0.000 0.978 346 H CA -0.019 55.981 56.048 -0.080 0.000 1.198 346 H CB 0.499 30.169 29.762 -0.153 0.000 1.467 346 H HN -0.051 nan 8.280 nan 0.000 0.511 347 V N 2.476 122.449 119.914 0.098 0.000 2.614 347 V HA 0.063 4.185 4.120 0.003 0.000 0.291 347 V C 0.005 176.106 176.094 0.012 0.000 1.049 347 V CA 0.430 62.770 62.300 0.068 0.000 1.038 347 V CB 1.353 33.242 31.823 0.111 0.000 0.980 347 V HN 0.269 nan 8.190 nan 0.000 0.481 348 D N 1.099 121.492 120.400 -0.012 0.000 2.732 348 D HA 0.428 5.070 4.640 0.003 0.000 0.292 348 D C 0.459 176.737 176.300 -0.037 0.000 1.135 348 D CA -0.790 53.197 54.000 -0.021 0.000 1.071 348 D CB 1.414 42.206 40.800 -0.013 0.000 1.457 348 D HN 0.394 nan 8.370 nan 0.000 0.547 349 K N 0.300 120.681 120.400 -0.032 0.000 1.967 349 K HA 0.007 4.328 4.320 0.003 0.000 0.212 349 K C -0.173 176.401 176.600 -0.044 0.000 1.044 349 K CA 0.808 57.074 56.287 -0.036 0.000 0.942 349 K CB -0.518 31.966 32.500 -0.026 0.000 0.726 349 K HN 0.543 nan 8.250 nan 0.000 0.440 350 D N 2.278 122.657 120.400 -0.034 0.000 6.342 350 D HA -0.171 4.470 4.640 0.003 0.000 0.190 350 D C -0.692 175.579 176.300 -0.049 0.000 1.340 350 D CA 0.966 54.946 54.000 -0.034 0.000 0.816 350 D CB -1.025 39.760 40.800 -0.025 0.000 1.452 350 D HN 0.251 nan 8.370 nan 0.000 0.840 351 T N 2.681 117.206 114.554 -0.050 0.000 3.213 351 T HA -0.272 4.080 4.350 0.003 0.000 0.417 351 T C 0.106 174.752 174.700 -0.090 0.000 0.772 351 T CA 1.409 63.473 62.100 -0.060 0.000 2.212 351 T CB -1.291 67.550 68.868 -0.045 0.000 1.631 351 T HN 0.732 nan 8.240 nan 0.000 0.571 352 K N 0.089 120.418 120.400 -0.119 0.000 5.294 352 K HA -0.151 4.171 4.320 0.003 0.000 0.344 352 K C 0.147 176.624 176.600 -0.204 0.000 0.909 352 K CA 0.918 57.084 56.287 -0.201 0.000 1.081 352 K CB -1.749 30.603 32.500 -0.248 0.000 1.814 352 K HN 0.740 nan 8.250 nan 0.000 0.407 353 T N -0.694 113.767 114.554 -0.155 0.000 2.923 353 T HA 0.596 4.948 4.350 0.003 0.000 0.311 353 T C -0.274 174.398 174.700 -0.048 0.000 1.183 353 T CA -1.324 60.717 62.100 -0.098 0.000 1.020 353 T CB 1.598 70.438 68.868 -0.047 0.000 1.165 353 T HN 0.466 nan 8.240 nan 0.000 0.482 354 L N 0.584 121.815 121.223 0.012 0.000 2.307 354 L HA 0.938 5.280 4.340 0.003 0.000 0.282 354 L C -1.327 175.580 176.870 0.062 0.000 1.051 354 L CA -0.963 53.921 54.840 0.073 0.000 0.804 354 L CB 1.223 43.371 42.059 0.147 0.000 1.197 354 L HN 0.510 nan 8.230 nan 0.000 0.431 355 V N 5.487 125.444 119.914 0.072 0.000 2.398 355 V HA 0.347 4.469 4.120 0.003 0.000 0.282 355 V C 0.122 176.269 176.094 0.088 0.000 1.014 355 V CA -0.442 61.897 62.300 0.066 0.000 0.838 355 V CB 1.404 33.259 31.823 0.054 0.000 1.018 355 V HN 0.787 nan 8.190 nan 0.000 0.432 356 M N 4.408 124.023 119.600 0.027 0.000 2.146 356 M HA 0.402 4.884 4.480 0.003 0.000 0.352 356 M C 0.039 176.369 176.300 0.050 0.000 1.343 356 M CA -0.046 55.209 55.300 -0.074 0.000 1.115 356 M CB 0.551 33.078 32.600 -0.121 0.000 1.657 356 M HN 0.429 nan 8.290 nan 0.000 0.471 357 K N 3.560 124.032 120.400 0.120 0.000 2.276 357 K HA 0.276 4.598 4.320 0.003 0.000 0.285 357 K C 1.023 177.682 176.600 0.099 0.000 1.062 357 K CA -0.335 56.018 56.287 0.111 0.000 0.918 357 K CB 1.721 34.293 32.500 0.120 0.000 1.055 357 K HN 0.670 nan 8.250 nan 0.000 0.477 358 L N 2.655 123.928 121.223 0.082 0.000 2.131 358 L HA -0.239 4.103 4.340 0.003 0.000 0.210 358 L C 1.537 178.452 176.870 0.075 0.000 1.092 358 L CA 1.543 56.431 54.840 0.081 0.000 0.759 358 L CB 0.011 42.108 42.059 0.064 0.000 0.903 358 L HN 0.664 nan 8.230 nan 0.000 0.435 359 E N -0.372 119.866 120.200 0.064 0.000 2.085 359 E HA -0.205 4.147 4.350 0.003 0.000 0.194 359 E C 0.773 177.410 176.600 0.061 0.000 0.994 359 E CA 0.657 57.088 56.400 0.052 0.000 0.801 359 E CB -0.287 29.438 29.700 0.041 0.000 0.743 359 E HN 0.261 nan 8.360 nan 0.000 0.453 360 D N 1.076 121.524 120.400 0.080 0.000 2.479 360 D HA -0.116 4.526 4.640 0.003 0.000 0.257 360 D C 0.773 177.136 176.300 0.105 0.000 1.230 360 D CA 0.363 54.420 54.000 0.095 0.000 0.912 360 D CB 0.506 41.396 40.800 0.150 0.000 1.130 360 D HN 0.189 nan 8.370 nan 0.000 0.515 361 E N 2.140 122.391 120.200 0.085 0.000 2.204 361 E HA -0.174 4.178 4.350 0.003 0.000 0.195 361 E C 1.192 177.862 176.600 0.117 0.000 0.990 361 E CA 0.790 57.242 56.400 0.086 0.000 0.821 361 E CB 0.352 30.089 29.700 0.062 0.000 0.750 361 E HN 0.407 nan 8.360 nan 0.000 0.477 362 T N -0.606 114.034 114.554 0.144 0.000 2.995 362 T HA -0.034 4.318 4.350 0.003 0.000 0.269 362 T C 1.550 176.435 174.700 0.309 0.000 1.091 362 T CA 0.655 62.877 62.100 0.204 0.000 1.128 362 T CB 0.240 69.244 68.868 0.227 0.000 0.891 362 T HN 0.006 nan 8.240 nan 0.000 0.492 363 V N 1.156 121.224 119.914 0.257 0.000 2.492 363 V HA -0.020 4.102 4.120 0.003 0.000 0.241 363 V C 2.654 178.916 176.094 0.280 0.000 1.041 363 V CA 1.597 64.055 62.300 0.264 0.000 1.057 363 V CB -0.194 31.694 31.823 0.108 0.000 0.711 363 V HN 0.573 nan 8.190 nan 0.000 0.468 364 S N 0.988 116.804 115.700 0.194 0.000 2.406 364 S HA -0.032 4.440 4.470 0.003 0.000 0.228 364 S C 1.970 176.672 174.600 0.170 0.000 1.020 364 S CA 1.241 59.538 58.200 0.161 0.000 0.965 364 S CB -0.519 62.741 63.200 0.100 0.000 0.798 364 S HN 0.513 nan 8.310 nan 0.000 0.488 365 G N -0.005 108.896 108.800 0.168 0.000 2.572 365 G HA2 0.029 3.991 3.960 0.003 0.000 0.216 365 G HA3 0.029 3.991 3.960 0.003 0.000 0.216 365 G C 1.333 176.368 174.900 0.226 0.000 1.133 365 G CA 1.037 46.250 45.100 0.188 0.000 0.791 365 G HN 0.544 nan 8.290 nan 0.000 0.538 366 T N -1.050 113.625 114.554 0.202 0.000 3.000 366 T HA 0.109 4.461 4.350 0.003 0.000 0.248 366 T C 1.179 175.993 174.700 0.189 0.000 1.034 366 T CA -0.114 62.064 62.100 0.130 0.000 1.060 366 T CB -0.279 68.610 68.868 0.035 0.000 0.983 366 T HN 0.206 nan 8.240 nan 0.000 0.482 367 C N 1.277 120.750 119.300 0.290 0.000 2.644 367 C HA 0.555 5.017 4.460 0.003 0.000 0.417 367 C C 1.783 176.815 174.990 0.070 0.000 1.304 367 C CA -0.299 58.786 59.018 0.112 0.000 2.035 367 C CB 0.283 28.102 27.740 0.132 0.000 2.673 367 C HN 0.337 nan 8.230 nan 0.000 0.602 368 V N 3.197 123.077 119.914 -0.056 0.000 3.350 368 V HA 0.296 4.418 4.120 0.003 0.000 0.246 368 V C 0.736 176.819 176.094 -0.019 0.000 1.363 368 V CA 1.144 63.437 62.300 -0.011 0.000 1.162 368 V CB 0.772 32.551 31.823 -0.072 0.000 0.947 368 V HN 0.957 nan 8.190 nan 0.000 0.454 369 T N 0.152 114.657 114.554 -0.081 0.000 2.923 369 T HA 0.637 4.989 4.350 0.003 0.000 0.311 369 T C -1.402 173.240 174.700 -0.096 0.000 1.183 369 T CA -0.574 61.490 62.100 -0.061 0.000 1.020 369 T CB 1.950 70.792 68.868 -0.043 0.000 1.165 369 T HN 0.237 nan 8.240 nan 0.000 0.482 370 R N 2.881 123.349 120.500 -0.054 0.000 2.518 370 R HA 0.424 4.766 4.340 0.003 0.000 0.296 370 R C -1.207 175.083 176.300 -0.017 0.000 1.080 370 R CA -0.168 55.905 56.100 -0.045 0.000 0.922 370 R CB 0.729 31.013 30.300 -0.026 0.000 1.184 370 R HN 0.908 nan 8.270 nan 0.000 0.445 371 D N 3.529 123.922 120.400 -0.012 0.000 2.802 371 D HA -0.188 4.454 4.640 0.003 0.000 0.229 371 D C 0.764 177.064 176.300 -0.000 0.000 1.203 371 D CA 2.446 56.446 54.000 0.000 0.000 0.712 371 D CB -0.787 40.018 40.800 0.008 0.000 0.973 371 D HN 1.016 nan 8.370 nan 0.000 0.407 372 G N -0.671 108.127 108.800 -0.003 0.000 2.194 372 G HA2 0.114 4.076 3.960 0.003 0.000 0.236 372 G HA3 0.114 4.076 3.960 0.003 0.000 0.236 372 G C 0.304 175.203 174.900 -0.001 0.000 0.987 372 G CA 0.332 45.432 45.100 -0.001 0.000 0.635 372 G HN 1.505 nan 8.290 nan 0.000 0.520 373 A N -0.246 122.572 122.820 -0.003 0.000 2.455 373 A HA 0.785 5.107 4.320 0.003 0.000 0.300 373 A C -0.069 177.514 177.584 -0.002 0.000 1.040 373 A CA -0.597 51.439 52.037 -0.001 0.000 0.697 373 A CB 1.144 20.146 19.000 0.002 0.000 1.265 373 A HN 0.729 nan 8.150 nan 0.000 0.407 374 I N 2.197 122.769 120.570 0.003 0.000 2.648 374 I HA 0.087 4.258 4.170 0.003 0.000 0.284 374 I C 0.738 176.866 176.117 0.018 0.000 1.153 374 I CA 0.312 61.618 61.300 0.010 0.000 1.426 374 I CB 1.115 39.125 38.000 0.016 0.000 1.381 374 I HN 0.436 nan 8.210 nan 0.000 0.571 375 V N 4.247 124.180 119.914 0.032 0.000 3.539 375 V HA 0.031 4.153 4.120 0.003 0.000 0.262 375 V C 0.689 176.813 176.094 0.050 0.000 1.381 375 V CA -0.012 62.307 62.300 0.032 0.000 1.060 375 V CB -0.193 31.645 31.823 0.024 0.000 0.842 375 V HN 0.658 nan 8.190 nan 0.000 0.445 376 H N 1.937 121.004 119.070 -0.005 0.000 2.722 376 H HA 0.142 4.700 4.556 0.003 0.000 0.328 376 H C -1.404 173.926 175.328 0.005 0.000 1.067 376 H CA -1.258 54.792 56.048 0.003 0.000 1.447 376 H CB 2.049 31.812 29.762 0.002 0.000 1.469 376 H HN 0.042 nan 8.280 nan 0.000 0.544 377 P HA -0.175 nan 4.420 nan 0.000 0.218 377 P C -0.026 177.283 177.300 0.014 0.000 1.154 377 P CA 1.577 64.597 63.100 -0.132 0.000 0.872 377 P CB 0.163 31.732 31.700 -0.219 0.000 0.790 378 A N 0.000 122.914 122.820 0.157 0.000 2.254 378 A HA 0.000 4.322 4.320 0.003 0.000 0.244 378 A CA 0.000 52.130 52.037 0.154 0.000 0.836 378 A CB 0.000 19.105 19.000 0.175 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486