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 2nv1_1_B DATA FIRST_RESID 10 DATA SEQUENCE KRGMAEMQKG GVIMDVINAE QAKIAEEAGA VAVMALERXX XXXXXXXGVA DATA SEQUENCE RMADPTIVEE VMNAVSIPVM AKARIGHIVE ARVLEAMGVD YIDESEVLTP DATA SEQUENCE ADEEFHLNKN EYTVPFVCGC RDLGEATRRI AEGASMLRTK GEPGTGNIVE DATA SEQUENCE AVRHMRKVNA QVRKVVAMSE DELMTEAKNL GAPYELLLQI KKDGKLPVVN DATA SEQUENCE FAAGGVATPA DAALMMQLGA DGVFVGSGIF KSDNPAKFAK AIVEATTHFT DATA SEQUENCE DYKLIAELSK E 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.632 176.600 0.053 0.000 0.988 10 K CA 0.000 56.297 56.287 0.017 0.000 0.838 10 K CB 0.000 32.523 32.500 0.039 0.000 1.064 11 R N 1.178 121.712 120.500 0.057 0.000 2.075 11 R HA 0.023 4.363 4.340 -0.001 0.000 0.226 11 R C 2.233 178.573 176.300 0.067 0.000 1.114 11 R CA 1.644 57.785 56.100 0.067 0.000 0.972 11 R CB -0.232 30.099 30.300 0.052 0.000 0.869 11 R HN 0.271 nan 8.270 nan 0.000 0.437 12 G N 0.858 109.689 108.800 0.052 0.000 2.442 12 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.219 12 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.219 12 G C 1.760 176.698 174.900 0.064 0.000 1.141 12 G CA 1.537 46.666 45.100 0.049 0.000 0.763 12 G HN 0.360 nan 8.290 nan 0.000 0.554 13 M N 0.866 120.510 119.600 0.073 0.000 2.132 13 M HA 0.497 4.976 4.480 -0.001 0.000 0.263 13 M C 2.913 179.337 176.300 0.205 0.000 1.065 13 M CA 2.254 57.619 55.300 0.109 0.000 1.122 13 M CB -1.588 31.044 32.600 0.053 0.000 1.365 13 M HN 0.551 nan 8.290 nan 0.000 0.411 14 A N -0.434 122.523 122.820 0.229 0.000 1.908 14 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 14 A C 2.006 179.611 177.584 0.036 0.000 1.181 14 A CA 2.142 54.270 52.037 0.153 0.000 0.627 14 A CB -1.136 17.943 19.000 0.132 0.000 0.818 14 A HN 0.680 nan 8.150 nan 0.000 0.445 15 E N -0.908 119.333 120.200 0.068 0.000 2.268 15 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 15 E C 2.391 179.032 176.600 0.069 0.000 0.995 15 E CA 1.607 58.049 56.400 0.069 0.000 0.836 15 E CB -0.670 29.067 29.700 0.061 0.000 0.763 15 E HN 0.920 nan 8.360 nan 0.000 0.491 16 M N -1.075 118.564 119.600 0.065 0.000 2.296 16 M HA 0.063 4.542 4.480 -0.001 0.000 0.265 16 M C 2.057 178.390 176.300 0.054 0.000 1.064 16 M CA 1.874 57.208 55.300 0.056 0.000 1.109 16 M CB -1.255 31.380 32.600 0.058 0.000 1.396 16 M HN 0.330 nan 8.290 nan 0.000 0.430 17 Q N 0.975 120.806 119.800 0.051 0.000 2.500 17 Q HA 0.125 4.464 4.340 -0.001 0.000 0.213 17 Q C 0.801 176.915 176.000 0.191 0.000 0.974 17 Q CA 0.504 56.354 55.803 0.079 0.000 0.918 17 Q CB -0.204 28.515 28.738 -0.032 0.000 0.980 17 Q HN 0.724 nan 8.270 nan 0.000 0.505 18 K N 0.058 120.546 120.400 0.147 0.000 2.436 18 K HA 0.037 4.356 4.320 -0.001 0.000 0.282 18 K C 0.527 177.125 176.600 -0.003 0.000 1.044 18 K CA 0.910 57.267 56.287 0.118 0.000 1.028 18 K CB 0.045 32.595 32.500 0.083 0.000 0.919 18 K HN 0.357 nan 8.250 nan 0.000 0.474 19 G N 2.454 111.173 108.800 -0.136 0.000 2.179 19 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.220 19 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.220 19 G C 0.324 175.105 174.900 -0.198 0.000 0.990 19 G CA -0.174 44.823 45.100 -0.171 0.000 0.646 19 G HN 0.899 nan 8.290 nan 0.000 0.517 20 G N -1.178 107.509 108.800 -0.189 0.000 2.613 20 G HA2 0.698 4.657 3.960 -0.001 0.000 0.303 20 G HA3 0.698 4.657 3.960 -0.001 0.000 0.303 20 G C -0.508 174.268 174.900 -0.207 0.000 1.312 20 G CA -0.044 44.969 45.100 -0.146 0.000 1.036 20 G HN 0.936 nan 8.290 nan 0.000 0.513 21 V N 0.375 120.214 119.914 -0.125 0.000 2.459 21 V HA 0.427 4.546 4.120 -0.001 0.000 0.295 21 V C -0.280 175.753 176.094 -0.103 0.000 1.029 21 V CA -0.427 61.798 62.300 -0.125 0.000 0.874 21 V CB 1.361 33.125 31.823 -0.099 0.000 0.985 21 V HN 0.490 nan 8.190 nan 0.000 0.438 22 I N 5.486 125.961 120.570 -0.159 0.000 2.354 22 I HA 0.500 4.669 4.170 -0.001 0.000 0.292 22 I C -0.196 175.909 176.117 -0.019 0.000 0.989 22 I CA -0.236 60.966 61.300 -0.164 0.000 1.188 22 I CB 1.617 39.331 38.000 -0.476 0.000 1.342 22 I HN 0.432 nan 8.210 nan 0.000 0.457 23 M N 4.654 124.275 119.600 0.035 0.000 2.294 23 M HA 0.356 4.835 4.480 -0.001 0.000 0.335 23 M C -1.115 175.267 176.300 0.136 0.000 1.079 23 M CA -0.921 54.431 55.300 0.087 0.000 0.982 23 M CB 1.641 34.293 32.600 0.086 0.000 1.651 23 M HN 0.353 nan 8.290 nan 0.000 0.437 24 D N 2.987 123.479 120.400 0.153 0.000 2.425 24 D HA 0.343 4.983 4.640 -0.001 0.000 0.247 24 D C -0.556 175.835 176.300 0.151 0.000 1.147 24 D CA 0.216 54.297 54.000 0.135 0.000 0.879 24 D CB 0.901 41.770 40.800 0.115 0.000 1.179 24 D HN 0.418 nan 8.370 nan 0.000 0.456 25 V N 0.259 120.207 119.914 0.056 0.000 2.888 25 V HA 0.463 4.582 4.120 -0.001 0.000 0.309 25 V C 0.466 176.508 176.094 -0.087 0.000 1.114 25 V CA -0.886 61.377 62.300 -0.061 0.000 0.940 25 V CB 1.729 33.520 31.823 -0.053 0.000 1.021 25 V HN 0.552 nan 8.190 nan 0.000 0.426 26 I N 0.376 120.852 120.570 -0.156 0.000 4.018 26 I HA 0.550 4.719 4.170 -0.001 0.000 0.337 26 I C 0.237 176.290 176.117 -0.106 0.000 1.327 26 I CA 0.271 61.508 61.300 -0.104 0.000 1.100 26 I CB 0.075 38.022 38.000 -0.088 0.000 1.025 26 I HN 0.892 nan 8.210 nan 0.000 0.396 27 N N 0.151 118.768 118.700 -0.139 0.000 3.179 27 N HA 0.432 5.171 4.740 -0.001 0.000 0.250 27 N C 0.270 175.718 175.510 -0.103 0.000 1.507 27 N CA -0.183 52.803 53.050 -0.106 0.000 0.883 27 N CB 0.990 39.416 38.487 -0.102 0.000 1.435 27 N HN -0.132 nan 8.380 nan 0.000 0.532 28 A N -0.472 122.307 122.820 -0.068 0.000 1.969 28 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 28 A C 1.742 179.296 177.584 -0.051 0.000 1.169 28 A CA 1.780 53.788 52.037 -0.047 0.000 0.635 28 A CB -0.918 18.064 19.000 -0.029 0.000 0.810 28 A HN 0.809 nan 8.150 nan 0.000 0.445 29 E N -0.276 119.883 120.200 -0.068 0.000 2.028 29 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 29 E C 2.177 178.728 176.600 -0.083 0.000 0.988 29 E CA 1.300 57.666 56.400 -0.056 0.000 0.799 29 E CB -0.193 29.474 29.700 -0.055 0.000 0.755 29 E HN 0.747 nan 8.360 nan 0.000 0.447 30 Q N 0.017 119.673 119.800 -0.240 0.000 2.061 30 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 30 Q C 2.231 178.158 176.000 -0.121 0.000 0.984 30 Q CA 1.406 56.913 55.803 -0.493 0.000 0.846 30 Q CB -0.224 27.882 28.738 -1.054 0.000 0.902 30 Q HN 0.334 nan 8.270 nan 0.000 0.421 31 A N 1.605 124.370 122.820 -0.090 0.000 1.892 31 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 31 A C 1.957 179.563 177.584 0.037 0.000 1.188 31 A CA 1.826 53.861 52.037 -0.003 0.000 0.631 31 A CB -0.414 18.576 19.000 -0.017 0.000 0.822 31 A HN 0.214 nan 8.150 nan 0.000 0.447 32 K N -0.703 119.713 120.400 0.026 0.000 2.097 32 K HA -0.031 4.288 4.320 -0.001 0.000 0.206 32 K C 1.830 178.474 176.600 0.072 0.000 1.049 32 K CA 1.388 57.700 56.287 0.040 0.000 0.933 32 K CB -0.360 32.156 32.500 0.027 0.000 0.717 32 K HN 0.552 nan 8.250 nan 0.000 0.442 33 I N 1.107 121.746 120.570 0.115 0.000 2.163 33 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 33 I C 2.526 178.732 176.117 0.148 0.000 1.085 33 I CA 1.269 62.668 61.300 0.165 0.000 1.347 33 I CB -0.410 37.779 38.000 0.315 0.000 1.044 33 I HN 0.160 nan 8.210 nan 0.000 0.408 34 A N 0.209 123.144 122.820 0.191 0.000 1.883 34 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 34 A C 2.330 179.953 177.584 0.066 0.000 1.186 34 A CA 2.149 54.263 52.037 0.130 0.000 0.624 34 A CB -0.762 18.332 19.000 0.157 0.000 0.822 34 A HN 0.516 nan 8.150 nan 0.000 0.444 35 E N -0.656 119.580 120.200 0.060 0.000 2.051 35 E HA -0.273 4.076 4.350 -0.001 0.000 0.192 35 E C 1.991 178.611 176.600 0.034 0.000 0.991 35 E CA 1.534 57.957 56.400 0.038 0.000 0.799 35 E CB -0.124 29.596 29.700 0.034 0.000 0.748 35 E HN 0.581 nan 8.360 nan 0.000 0.449 36 E N 0.293 120.517 120.200 0.042 0.000 2.150 36 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 36 E C 1.571 178.191 176.600 0.033 0.000 0.985 36 E CA 1.298 57.720 56.400 0.037 0.000 0.814 36 E CB -0.235 29.491 29.700 0.043 0.000 0.752 36 E HN 0.331 nan 8.360 nan 0.000 0.466 37 A N -0.706 122.135 122.820 0.034 0.000 2.168 37 A HA 0.273 4.592 4.320 -0.001 0.000 0.215 37 A C 1.778 179.371 177.584 0.015 0.000 1.152 37 A CA 1.118 53.169 52.037 0.023 0.000 0.716 37 A CB -0.502 18.504 19.000 0.011 0.000 0.794 37 A HN 0.526 nan 8.150 nan 0.000 0.465 38 G N -2.391 106.418 108.800 0.014 0.000 2.148 38 G HA2 0.189 4.148 3.960 -0.001 0.000 0.203 38 G HA3 0.189 4.148 3.960 -0.001 0.000 0.203 38 G C 0.365 175.262 174.900 -0.004 0.000 0.993 38 G CA 0.103 45.207 45.100 0.007 0.000 0.661 38 G HN 1.516 nan 8.290 nan 0.000 0.518 39 A N 0.097 122.915 122.820 -0.002 0.000 2.531 39 A HA 0.559 4.878 4.320 -0.001 0.000 0.236 39 A C 1.887 179.464 177.584 -0.012 0.000 1.062 39 A CA 0.912 52.941 52.037 -0.013 0.000 0.760 39 A CB 0.519 19.519 19.000 0.000 0.000 0.995 39 A HN 1.648 nan 8.150 nan 0.000 0.501 40 V N -0.700 119.199 119.914 -0.025 0.000 3.129 40 V HA 0.492 4.611 4.120 -0.001 0.000 0.259 40 V C 0.798 176.877 176.094 -0.025 0.000 1.116 40 V CA 1.235 63.524 62.300 -0.018 0.000 1.127 40 V CB -1.573 30.243 31.823 -0.011 0.000 0.742 40 V HN 1.884 nan 8.190 nan 0.000 0.474 41 A N -0.244 122.553 122.820 -0.039 0.000 2.566 41 A HA 0.781 5.100 4.320 -0.001 0.000 0.290 41 A C -0.906 176.669 177.584 -0.015 0.000 1.071 41 A CA 0.027 52.044 52.037 -0.033 0.000 0.658 41 A CB 1.560 20.504 19.000 -0.093 0.000 1.285 41 A HN 1.356 nan 8.150 nan 0.000 0.427 42 V N -2.048 117.874 119.914 0.015 0.000 2.914 42 V HA 0.905 5.024 4.120 -0.001 0.000 0.314 42 V C -0.451 175.678 176.094 0.059 0.000 1.084 42 V CA -0.759 61.566 62.300 0.042 0.000 0.963 42 V CB 1.747 33.597 31.823 0.045 0.000 1.025 42 V HN 1.324 nan 8.190 nan 0.000 0.432 43 M N 4.202 123.853 119.600 0.085 0.000 2.047 43 M HA 0.804 5.283 4.480 -0.001 0.000 0.342 43 M C 0.015 176.346 176.300 0.052 0.000 1.058 43 M CA -0.507 54.847 55.300 0.089 0.000 0.991 43 M CB 0.397 33.081 32.600 0.140 0.000 1.474 43 M HN 1.206 nan 8.290 nan 0.000 0.419 44 A N 6.457 129.294 122.820 0.029 0.000 2.454 44 A HA 0.619 4.939 4.320 -0.001 0.000 0.260 44 A C -0.908 176.677 177.584 0.002 0.000 1.106 44 A CA -0.152 51.889 52.037 0.007 0.000 0.780 44 A CB -0.147 18.851 19.000 -0.002 0.000 1.044 44 A HN 0.924 nan 8.150 nan 0.000 0.498 45 L N 1.475 122.694 121.223 -0.006 0.000 2.371 45 L HA 0.408 4.747 4.340 -0.001 0.000 0.262 45 L C 1.033 177.893 176.870 -0.016 0.000 1.006 45 L CA -0.421 54.415 54.840 -0.007 0.000 0.818 45 L CB 2.183 44.243 42.059 0.002 0.000 1.354 45 L HN 0.993 nan 8.230 nan 0.000 0.415 46 E N 1.236 121.427 120.200 -0.015 0.000 2.132 46 E HA 0.133 4.482 4.350 -0.001 0.000 0.193 46 E C 0.915 177.508 176.600 -0.011 0.000 0.951 46 E CA 0.913 57.303 56.400 -0.016 0.000 0.843 46 E CB 0.467 30.158 29.700 -0.016 0.000 0.807 46 E HN 0.640 nan 8.360 nan 0.000 0.467 58 V N 1.497 121.414 119.914 0.006 0.000 2.383 58 V HA 0.678 4.797 4.120 -0.001 0.000 0.275 58 V C 0.813 176.911 176.094 0.007 0.000 1.036 58 V CA -0.206 62.099 62.300 0.009 0.000 0.889 58 V CB 1.296 33.127 31.823 0.014 0.000 0.985 58 V HN 1.238 nan 8.190 nan 0.000 0.459 59 A N 6.976 129.799 122.820 0.005 0.000 2.260 59 A HA 0.762 5.081 4.320 -0.001 0.000 0.308 59 A C 0.202 177.786 177.584 -0.000 0.000 1.254 59 A CA -0.527 51.511 52.037 0.001 0.000 0.874 59 A CB 0.400 19.399 19.000 -0.001 0.000 1.153 59 A HN 0.881 nan 8.150 nan 0.000 0.527 60 R N 1.696 122.191 120.500 -0.009 0.000 2.960 60 R HA 0.531 4.871 4.340 -0.001 0.000 0.249 60 R C 0.067 176.343 176.300 -0.040 0.000 1.192 60 R CA -1.132 54.955 56.100 -0.023 0.000 1.035 60 R CB 0.995 31.279 30.300 -0.027 0.000 1.234 60 R HN 0.836 nan 8.270 nan 0.000 0.493 61 M N 1.609 121.164 119.600 -0.074 0.000 2.245 61 M HA 0.056 4.536 4.480 -0.001 0.000 0.335 61 M C -0.202 176.068 176.300 -0.050 0.000 1.155 61 M CA 0.331 55.588 55.300 -0.072 0.000 1.055 61 M CB 0.570 33.102 32.600 -0.114 0.000 1.670 61 M HN 0.750 nan 8.290 nan 0.000 0.447 62 A N 4.098 126.896 122.820 -0.038 0.000 2.483 62 A HA 0.024 4.343 4.320 -0.001 0.000 0.238 62 A C -0.022 177.544 177.584 -0.030 0.000 1.070 62 A CA -0.285 51.734 52.037 -0.029 0.000 0.770 62 A CB 0.020 19.005 19.000 -0.024 0.000 1.008 62 A HN 0.885 nan 8.150 nan 0.000 0.497 63 D N 2.161 122.546 120.400 -0.025 0.000 2.570 63 D HA 0.001 4.640 4.640 -0.001 0.000 0.243 63 D C -1.431 174.856 176.300 -0.021 0.000 1.171 63 D CA -0.958 53.029 54.000 -0.022 0.000 0.879 63 D CB 0.700 41.489 40.800 -0.018 0.000 1.143 63 D HN 0.153 nan 8.370 nan 0.000 0.511 64 P HA -0.131 nan 4.420 nan 0.000 0.218 64 P C 1.221 178.512 177.300 -0.016 0.000 1.146 64 P CA 1.141 64.230 63.100 -0.019 0.000 0.813 64 P CB 0.182 31.872 31.700 -0.016 0.000 0.778 65 T N -0.570 113.975 114.554 -0.015 0.000 2.684 65 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 65 T C 1.728 176.418 174.700 -0.017 0.000 1.036 65 T CA 1.217 63.309 62.100 -0.015 0.000 1.148 65 T CB -0.863 67.997 68.868 -0.014 0.000 0.863 65 T HN 0.128 nan 8.240 nan 0.000 0.436 66 I N 0.731 121.289 120.570 -0.020 0.000 2.179 66 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 66 I C 2.496 178.600 176.117 -0.022 0.000 1.088 66 I CA 0.916 62.202 61.300 -0.023 0.000 1.357 66 I CB -0.489 37.495 38.000 -0.025 0.000 1.051 66 I HN 0.089 nan 8.210 nan 0.000 0.409 67 V N 0.739 120.641 119.914 -0.019 0.000 2.295 67 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 67 V C 2.348 178.434 176.094 -0.014 0.000 1.049 67 V CA 1.954 64.245 62.300 -0.016 0.000 1.024 67 V CB -0.736 31.077 31.823 -0.018 0.000 0.648 67 V HN 0.439 nan 8.190 nan 0.000 0.447 68 E N -0.109 120.082 120.200 -0.014 0.000 2.077 68 E HA -0.285 4.064 4.350 -0.001 0.000 0.193 68 E C 2.274 178.867 176.600 -0.012 0.000 0.989 68 E CA 1.441 57.834 56.400 -0.012 0.000 0.800 68 E CB -0.158 29.535 29.700 -0.011 0.000 0.746 68 E HN 0.743 nan 8.360 nan 0.000 0.452 69 E N 0.778 120.969 120.200 -0.015 0.000 2.085 69 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 69 E C 2.073 178.663 176.600 -0.017 0.000 0.994 69 E CA 1.256 57.646 56.400 -0.017 0.000 0.801 69 E CB 0.150 29.836 29.700 -0.022 0.000 0.743 69 E HN 0.050 nan 8.360 nan 0.000 0.453 70 V N 1.035 120.939 119.914 -0.018 0.000 2.358 70 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 70 V C 2.483 178.574 176.094 -0.005 0.000 1.047 70 V CA 1.948 64.239 62.300 -0.014 0.000 1.035 70 V CB -0.431 31.384 31.823 -0.014 0.000 0.658 70 V HN 0.386 nan 8.190 nan 0.000 0.452 71 M N 0.142 119.740 119.600 -0.004 0.000 2.159 71 M HA -0.161 4.318 4.480 -0.001 0.000 0.263 71 M C 1.941 178.241 176.300 -0.001 0.000 1.063 71 M CA 1.553 56.852 55.300 -0.001 0.000 1.110 71 M CB -0.550 32.048 32.600 -0.004 0.000 1.374 71 M HN 0.364 nan 8.290 nan 0.000 0.411 72 N N 0.367 119.064 118.700 -0.004 0.000 2.459 72 N HA 0.005 4.745 4.740 -0.001 0.000 0.181 72 N C 1.428 176.937 175.510 -0.002 0.000 1.046 72 N CA 1.150 54.198 53.050 -0.003 0.000 0.904 72 N CB -0.089 38.395 38.487 -0.005 0.000 0.964 72 N HN 0.317 nan 8.380 nan 0.000 0.444 73 A N 0.095 122.913 122.820 -0.003 0.000 2.081 73 A HA 0.196 4.515 4.320 -0.001 0.000 0.214 73 A C 0.943 178.530 177.584 0.004 0.000 1.158 73 A CA 0.363 52.399 52.037 -0.002 0.000 0.724 73 A CB 0.178 19.174 19.000 -0.008 0.000 0.826 73 A HN 0.075 nan 8.150 nan 0.000 0.463 74 V N -4.960 114.959 119.914 0.007 0.000 3.160 74 V HA 0.699 4.819 4.120 -0.001 0.000 0.310 74 V C 0.248 176.349 176.094 0.013 0.000 1.181 74 V CA -0.002 62.305 62.300 0.013 0.000 1.047 74 V CB 1.547 33.380 31.823 0.017 0.000 1.068 74 V HN -0.055 nan 8.190 nan 0.000 0.441 75 S N 1.097 116.806 115.700 0.015 0.000 2.523 75 S HA 0.400 4.870 4.470 -0.001 0.000 0.217 75 S C 0.657 175.269 174.600 0.019 0.000 0.996 75 S CA 0.232 58.441 58.200 0.015 0.000 0.921 75 S CB -0.331 62.877 63.200 0.013 0.000 0.829 75 S HN 0.814 nan 8.310 nan 0.000 0.495 76 I N 0.190 120.773 120.570 0.022 0.000 2.886 76 I HA 0.447 4.617 4.170 -0.001 0.000 0.299 76 I C -2.867 173.272 176.117 0.038 0.000 1.044 76 I CA -2.634 58.683 61.300 0.027 0.000 1.310 76 I CB -0.258 37.755 38.000 0.022 0.000 1.441 76 I HN -0.217 nan 8.210 nan 0.000 0.578 77 P HA 0.120 nan 4.420 nan 0.000 0.267 77 P C -0.880 176.468 177.300 0.080 0.000 1.200 77 P CA -0.078 63.078 63.100 0.094 0.000 0.772 77 P CB 0.701 32.508 31.700 0.178 0.000 0.855 78 V N 4.383 124.350 119.914 0.088 0.000 2.448 78 V HA 0.400 4.519 4.120 -0.001 0.000 0.295 78 V C 0.245 176.396 176.094 0.095 0.000 1.025 78 V CA -0.327 62.013 62.300 0.067 0.000 0.859 78 V CB 1.222 33.065 31.823 0.034 0.000 0.988 78 V HN 0.480 nan 8.190 nan 0.000 0.431 79 M N 3.694 123.346 119.600 0.086 0.000 2.598 79 M HA 0.901 5.380 4.480 -0.001 0.000 0.317 79 M C -0.178 176.146 176.300 0.040 0.000 1.201 79 M CA -0.531 54.823 55.300 0.090 0.000 0.971 79 M CB 2.193 34.854 32.600 0.101 0.000 1.657 79 M HN 0.699 nan 8.290 nan 0.000 0.470 80 A N 1.336 124.161 122.820 0.009 0.000 2.593 80 A HA 0.775 5.094 4.320 -0.001 0.000 0.290 80 A C -1.444 176.122 177.584 -0.029 0.000 1.126 80 A CA -0.946 51.084 52.037 -0.011 0.000 0.695 80 A CB 1.783 20.769 19.000 -0.024 0.000 1.290 80 A HN 0.799 nan 8.150 nan 0.000 0.414 81 K N 0.055 120.439 120.400 -0.027 0.000 2.123 81 K HA 0.730 5.049 4.320 -0.001 0.000 0.259 81 K C -0.481 176.105 176.600 -0.023 0.000 0.960 81 K CA -0.361 55.910 56.287 -0.025 0.000 0.872 81 K CB 2.203 34.689 32.500 -0.024 0.000 1.079 81 K HN 0.880 nan 8.250 nan 0.000 0.440 82 A N 2.479 125.300 122.820 0.002 0.000 2.401 82 A HA 0.479 4.798 4.320 -0.001 0.000 0.310 82 A C -0.635 176.972 177.584 0.039 0.000 1.075 82 A CA -0.881 51.166 52.037 0.016 0.000 0.746 82 A CB 0.937 19.974 19.000 0.063 0.000 1.277 82 A HN 0.737 nan 8.150 nan 0.000 0.425 83 R N 0.676 121.201 120.500 0.042 0.000 2.734 83 R HA 0.200 4.539 4.340 -0.001 0.000 0.266 83 R C -0.385 175.956 176.300 0.068 0.000 1.044 83 R CA 0.050 56.185 56.100 0.060 0.000 1.128 83 R CB 0.282 30.641 30.300 0.098 0.000 1.010 83 R HN 0.651 nan 8.270 nan 0.000 0.461 84 I N 1.819 122.389 120.570 -0.001 0.000 2.683 84 I HA -0.121 4.048 4.170 -0.001 0.000 0.286 84 I C 1.456 177.541 176.117 -0.052 0.000 1.175 84 I CA 1.392 62.642 61.300 -0.084 0.000 1.429 84 I CB 0.523 38.375 38.000 -0.247 0.000 1.371 84 I HN 0.990 nan 8.210 nan 0.000 0.569 85 G N 4.213 112.995 108.800 -0.030 0.000 2.189 85 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.267 85 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.267 85 G C 0.457 175.394 174.900 0.062 0.000 0.975 85 G CA -0.109 45.002 45.100 0.019 0.000 0.644 85 G HN 0.763 nan 8.290 nan 0.000 0.537 86 H N 0.964 120.057 119.070 0.038 0.000 3.014 86 H HA 0.428 4.983 4.556 -0.001 0.000 0.266 86 H C 1.877 177.264 175.328 0.100 0.000 1.455 86 H CA -0.145 55.937 56.048 0.057 0.000 1.402 86 H CB -0.350 29.438 29.762 0.042 0.000 1.626 86 H HN 0.328 nan 8.280 nan 0.000 0.520 87 I N 3.264 123.978 120.570 0.241 0.000 2.163 87 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 87 I C 2.101 178.419 176.117 0.336 0.000 1.085 87 I CA 0.952 62.419 61.300 0.279 0.000 1.347 87 I CB 0.017 38.112 38.000 0.158 0.000 1.044 87 I HN 0.345 nan 8.210 nan 0.000 0.408 88 V N 0.232 120.361 119.914 0.360 0.000 2.488 88 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 88 V C 2.306 178.515 176.094 0.192 0.000 1.046 88 V CA 1.503 63.961 62.300 0.263 0.000 1.053 88 V CB -0.586 31.379 31.823 0.236 0.000 0.679 88 V HN 0.386 nan 8.190 nan 0.000 0.458 89 E N 0.507 120.778 120.200 0.118 0.000 2.097 89 E HA -0.274 4.075 4.350 -0.001 0.000 0.196 89 E C 2.312 178.944 176.600 0.052 0.000 1.000 89 E CA 1.588 57.931 56.400 -0.096 0.000 0.804 89 E CB -0.290 29.199 29.700 -0.353 0.000 0.740 89 E HN 0.610 nan 8.360 nan 0.000 0.454 90 A N 1.219 124.140 122.820 0.169 0.000 1.873 90 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 90 A C 2.042 179.797 177.584 0.285 0.000 1.186 90 A CA 0.910 53.068 52.037 0.201 0.000 0.616 90 A CB -0.223 18.941 19.000 0.273 0.000 0.823 90 A HN 0.018 nan 8.150 nan 0.000 0.442 91 R N -0.275 120.446 120.500 0.369 0.000 2.127 91 R HA -0.084 4.255 4.340 -0.001 0.000 0.238 91 R C 2.067 178.446 176.300 0.132 0.000 1.134 91 R CA 1.358 57.617 56.100 0.265 0.000 0.975 91 R CB -1.201 29.197 30.300 0.163 0.000 0.865 91 R HN 0.435 nan 8.270 nan 0.000 0.447 92 V N 1.350 121.320 119.914 0.094 0.000 2.307 92 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 92 V C 2.493 178.601 176.094 0.023 0.000 1.045 92 V CA 1.378 63.703 62.300 0.042 0.000 1.024 92 V CB -0.401 31.433 31.823 0.019 0.000 0.651 92 V HN 0.194 nan 8.190 nan 0.000 0.449 93 L N -0.172 121.060 121.223 0.015 0.000 2.046 93 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 93 L C 2.584 179.441 176.870 -0.022 0.000 1.077 93 L CA 1.980 56.808 54.840 -0.019 0.000 0.747 93 L CB -0.554 41.474 42.059 -0.051 0.000 0.896 93 L HN 0.449 nan 8.230 nan 0.000 0.432 94 E N 0.453 120.660 120.200 0.011 0.000 2.038 94 E HA -0.282 4.067 4.350 -0.001 0.000 0.195 94 E C 2.210 178.818 176.600 0.012 0.000 1.000 94 E CA 1.419 57.831 56.400 0.020 0.000 0.803 94 E CB -0.052 29.725 29.700 0.128 0.000 0.750 94 E HN 0.453 nan 8.360 nan 0.000 0.448 95 A N 0.641 123.476 122.820 0.025 0.000 1.978 95 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 95 A C 2.124 179.707 177.584 -0.001 0.000 1.170 95 A CA 1.671 53.715 52.037 0.012 0.000 0.636 95 A CB -0.509 18.501 19.000 0.016 0.000 0.810 95 A HN 0.341 nan 8.150 nan 0.000 0.448 96 M N -1.407 118.190 119.600 -0.005 0.000 2.557 96 M HA 0.104 4.583 4.480 -0.001 0.000 0.259 96 M C 1.329 177.619 176.300 -0.018 0.000 1.086 96 M CA 0.970 56.263 55.300 -0.011 0.000 1.096 96 M CB 0.039 32.630 32.600 -0.014 0.000 1.424 96 M HN 0.653 nan 8.290 nan 0.000 0.488 97 G N 1.134 109.920 108.800 -0.024 0.000 2.132 97 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.228 97 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.228 97 G C 0.104 174.978 174.900 -0.044 0.000 1.000 97 G CA 0.012 45.092 45.100 -0.033 0.000 0.693 97 G HN 0.508 nan 8.290 nan 0.000 0.515 98 V N -2.356 117.527 119.914 -0.051 0.000 2.999 98 V HA 0.401 4.520 4.120 -0.001 0.000 0.307 98 V C 1.272 177.312 176.094 -0.090 0.000 1.084 98 V CA 0.705 62.974 62.300 -0.051 0.000 1.155 98 V CB 0.986 32.778 31.823 -0.052 0.000 0.975 98 V HN 0.154 nan 8.190 nan 0.000 0.490 99 D N 1.015 121.380 120.400 -0.059 0.000 2.234 99 D HA 0.073 4.712 4.640 -0.001 0.000 0.205 99 D C -0.314 175.695 176.300 -0.484 0.000 0.962 99 D CA 1.831 55.725 54.000 -0.176 0.000 0.855 99 D CB 0.146 40.957 40.800 0.018 0.000 0.951 99 D HN 0.725 nan 8.370 nan 0.000 0.500 100 Y N -0.810 119.418 120.300 -0.121 0.000 2.552 100 Y HA 0.407 4.956 4.550 -0.001 0.000 0.337 100 Y C -0.427 175.327 175.900 -0.243 0.000 1.094 100 Y CA -0.815 57.179 58.100 -0.177 0.000 1.028 100 Y CB 1.656 40.051 38.460 -0.109 0.000 1.321 100 Y HN -0.328 nan 8.280 nan 0.000 0.456 101 I N 2.317 122.715 120.570 -0.288 0.000 2.404 101 I HA 0.274 4.443 4.170 -0.001 0.000 0.293 101 I C -0.895 175.121 176.117 -0.168 0.000 0.992 101 I CA -0.691 60.394 61.300 -0.358 0.000 1.149 101 I CB 1.510 39.029 38.000 -0.803 0.000 1.315 101 I HN 0.527 nan 8.210 nan 0.000 0.446 102 D N 6.417 126.787 120.400 -0.050 0.000 2.373 102 D HA 0.059 4.698 4.640 -0.001 0.000 0.227 102 D C -0.273 176.061 176.300 0.057 0.000 1.091 102 D CA -0.261 53.740 54.000 0.001 0.000 0.840 102 D CB 0.999 41.758 40.800 -0.068 0.000 1.060 102 D HN 0.481 nan 8.370 nan 0.000 0.502 103 E N 2.925 123.223 120.200 0.164 0.000 2.003 103 E HA 0.155 4.504 4.350 -0.001 0.000 0.279 103 E C -1.057 175.587 176.600 0.073 0.000 1.132 103 E CA -0.206 56.288 56.400 0.157 0.000 0.888 103 E CB 0.330 30.148 29.700 0.198 0.000 1.056 103 E HN 0.178 nan 8.360 nan 0.000 0.399 104 S N 3.682 119.399 115.700 0.029 0.000 2.478 104 S HA 0.061 4.531 4.470 -0.001 0.000 0.312 104 S C 0.895 175.490 174.600 -0.009 0.000 1.094 104 S CA -0.805 57.391 58.200 -0.007 0.000 1.081 104 S CB 1.166 64.346 63.200 -0.033 0.000 1.007 104 S HN 0.664 nan 8.310 nan 0.000 0.475 105 E N 4.531 124.726 120.200 -0.008 0.000 2.409 105 E HA -0.063 4.286 4.350 -0.001 0.000 0.198 105 E C 1.211 177.804 176.600 -0.013 0.000 1.024 105 E CA 0.863 57.257 56.400 -0.011 0.000 0.861 105 E CB -0.381 29.319 29.700 -0.001 0.000 0.788 105 E HN 0.481 nan 8.360 nan 0.000 0.521 106 V N 1.320 121.223 119.914 -0.018 0.000 2.871 106 V HA -0.022 4.097 4.120 -0.001 0.000 0.256 106 V C 1.736 177.823 176.094 -0.010 0.000 1.082 106 V CA 0.623 62.915 62.300 -0.014 0.000 1.105 106 V CB -0.440 31.370 31.823 -0.021 0.000 0.713 106 V HN 0.166 nan 8.190 nan 0.000 0.473 107 L N -0.084 121.132 121.223 -0.011 0.000 2.468 107 L HA 0.231 4.570 4.340 -0.001 0.000 0.254 107 L C 0.683 177.551 176.870 -0.004 0.000 1.171 107 L CA -0.141 54.696 54.840 -0.006 0.000 0.809 107 L CB 0.381 42.438 42.059 -0.004 0.000 1.155 107 L HN 0.058 nan 8.230 nan 0.000 0.473 108 T N 2.142 116.698 114.554 0.002 0.000 2.751 108 T HA 0.156 4.505 4.350 -0.001 0.000 0.290 108 T C -2.297 172.406 174.700 0.005 0.000 0.919 108 T CA -0.880 61.221 62.100 0.003 0.000 1.136 108 T CB 0.320 69.194 68.868 0.009 0.000 0.875 108 T HN 0.285 nan 8.240 nan 0.000 0.532 109 P HA 0.117 nan 4.420 nan 0.000 0.262 109 P C 0.201 177.494 177.300 -0.012 0.000 1.182 109 P CA -0.038 63.043 63.100 -0.031 0.000 0.761 109 P CB 0.481 32.141 31.700 -0.067 0.000 0.795 110 A N 2.693 125.516 122.820 0.005 0.000 2.081 110 A HA 0.029 4.348 4.320 -0.001 0.000 0.214 110 A C 0.726 178.289 177.584 -0.035 0.000 1.158 110 A CA 1.016 53.057 52.037 0.007 0.000 0.724 110 A CB -0.089 18.937 19.000 0.044 0.000 0.826 110 A HN 0.481 nan 8.150 nan 0.000 0.463 111 D N -0.629 119.741 120.400 -0.049 0.000 2.620 111 D HA 0.298 4.937 4.640 -0.001 0.000 0.252 111 D C -0.289 175.941 176.300 -0.116 0.000 1.207 111 D CA -0.240 53.729 54.000 -0.051 0.000 0.884 111 D CB 1.273 42.077 40.800 0.006 0.000 1.262 111 D HN 0.240 nan 8.370 nan 0.000 0.552 112 E N 1.566 121.691 120.200 -0.125 0.000 2.489 112 E HA 0.023 4.372 4.350 -0.001 0.000 0.193 112 E C 0.501 176.962 176.600 -0.232 0.000 1.057 112 E CA 0.416 56.724 56.400 -0.153 0.000 0.866 112 E CB 0.812 30.448 29.700 -0.108 0.000 0.916 112 E HN 0.501 nan 8.360 nan 0.000 0.500 113 E N -0.854 119.123 120.200 -0.371 0.000 2.391 113 E HA 0.122 4.471 4.350 -0.001 0.000 0.206 113 E C -0.552 175.561 176.600 -0.812 0.000 0.851 113 E CA 0.131 56.097 56.400 -0.724 0.000 1.059 113 E CB 0.716 29.718 29.700 -1.164 0.000 1.065 113 E HN -0.018 nan 8.360 nan 0.000 0.512 114 F N 0.238 120.181 119.950 -0.012 0.000 2.547 114 F HA 0.402 4.928 4.527 -0.001 0.000 0.316 114 F C -0.020 175.776 175.800 -0.007 0.000 1.121 114 F CA -1.155 56.861 58.000 0.027 0.000 0.911 114 F CB 1.118 40.124 39.000 0.011 0.000 1.179 114 F HN -0.144 nan 8.300 nan 0.000 0.443 115 H N 1.444 120.589 119.070 0.125 0.000 2.544 115 H HA 0.478 5.033 4.556 -0.001 0.000 0.365 115 H C -0.113 175.232 175.328 0.028 0.000 1.268 115 H CA -0.430 55.644 56.048 0.042 0.000 1.400 115 H CB 0.656 30.411 29.762 -0.011 0.000 1.538 115 H HN 0.486 nan 8.280 nan 0.000 0.597 116 L N 1.424 122.695 121.223 0.080 0.000 2.485 116 L HA -0.035 4.304 4.340 -0.001 0.000 0.275 116 L C 0.753 177.589 176.870 -0.057 0.000 1.207 116 L CA -0.048 54.780 54.840 -0.021 0.000 0.855 116 L CB 0.108 42.042 42.059 -0.209 0.000 1.114 116 L HN 0.585 nan 8.230 nan 0.000 0.485 117 N N 2.523 121.233 118.700 0.018 0.000 2.739 117 N HA 0.027 4.766 4.740 -0.001 0.000 0.266 117 N C 0.640 176.177 175.510 0.044 0.000 1.168 117 N CA 0.205 53.266 53.050 0.018 0.000 1.055 117 N CB 0.385 38.893 38.487 0.034 0.000 1.393 117 N HN 0.443 nan 8.380 nan 0.000 0.514 118 K N 1.118 121.419 120.400 -0.166 0.000 2.288 118 K HA 0.031 4.351 4.320 -0.001 0.000 0.201 118 K C 1.078 177.702 176.600 0.040 0.000 1.048 118 K CA 0.434 56.510 56.287 -0.352 0.000 0.956 118 K CB 0.235 32.301 32.500 -0.723 0.000 0.746 118 K HN 0.404 nan 8.250 nan 0.000 0.461 119 N N 1.441 120.165 118.700 0.040 0.000 2.272 119 N HA -0.160 4.579 4.740 -0.001 0.000 0.185 119 N C 0.998 176.568 175.510 0.100 0.000 1.014 119 N CA 1.072 54.162 53.050 0.068 0.000 0.870 119 N CB 0.023 38.528 38.487 0.029 0.000 0.975 119 N HN 0.244 nan 8.380 nan 0.000 0.433 120 E N -0.258 120.016 120.200 0.124 0.000 2.489 120 E HA 0.025 4.375 4.350 -0.001 0.000 0.193 120 E C -0.247 176.337 176.600 -0.028 0.000 1.057 120 E CA 0.106 56.520 56.400 0.023 0.000 0.866 120 E CB -0.048 29.615 29.700 -0.061 0.000 0.916 120 E HN 0.403 nan 8.360 nan 0.000 0.500 121 Y N -0.072 120.277 120.300 0.082 0.000 2.496 121 Y HA 0.101 4.650 4.550 -0.001 0.000 0.331 121 Y C 1.943 177.910 175.900 0.112 0.000 1.140 121 Y CA -0.354 57.833 58.100 0.145 0.000 1.166 121 Y CB 1.367 40.040 38.460 0.355 0.000 1.249 121 Y HN -0.153 nan 8.280 nan 0.000 0.479 122 T N -2.271 112.421 114.554 0.231 0.000 2.976 122 T HA 0.032 4.381 4.350 -0.001 0.000 0.257 122 T C 0.586 175.341 174.700 0.091 0.000 1.051 122 T CA 0.321 62.492 62.100 0.120 0.000 1.141 122 T CB -0.415 68.484 68.868 0.051 0.000 0.881 122 T HN 0.334 nan 8.240 nan 0.000 0.461 123 V N 4.831 124.801 119.914 0.094 0.000 2.637 123 V HA 0.373 4.492 4.120 -0.001 0.000 0.296 123 V C -2.269 173.777 176.094 -0.080 0.000 1.046 123 V CA -2.355 59.897 62.300 -0.080 0.000 1.066 123 V CB 0.971 32.685 31.823 -0.181 0.000 0.968 123 V HN 0.324 nan 8.190 nan 0.000 0.483 124 P HA 0.252 nan 4.420 nan 0.000 0.275 124 P C -1.231 176.034 177.300 -0.058 0.000 1.228 124 P CA 0.079 63.160 63.100 -0.032 0.000 0.786 124 P CB 0.420 32.059 31.700 -0.101 0.000 0.927 125 F N 0.651 120.621 119.950 0.033 0.000 2.480 125 F HA 0.392 4.918 4.527 -0.001 0.000 0.329 125 F C 0.467 176.302 175.800 0.059 0.000 1.091 125 F CA -0.873 57.143 58.000 0.027 0.000 0.972 125 F CB 1.836 40.806 39.000 -0.050 0.000 1.150 125 F HN 0.024 nan 8.300 nan 0.000 0.467 126 V N 3.431 123.468 119.914 0.206 0.000 2.472 126 V HA 0.608 4.727 4.120 -0.001 0.000 0.290 126 V C -0.924 175.225 176.094 0.092 0.000 1.037 126 V CA -0.396 61.965 62.300 0.102 0.000 0.908 126 V CB 0.824 32.656 31.823 0.017 0.000 0.985 126 V HN 0.904 nan 8.190 nan 0.000 0.454 127 C N 4.637 123.967 119.300 0.051 0.000 2.614 127 C HA 0.811 5.270 4.460 -0.001 0.000 0.320 127 C C 0.827 175.810 174.990 -0.013 0.000 1.200 127 C CA -0.620 58.412 59.018 0.025 0.000 1.700 127 C CB 1.184 28.933 27.740 0.016 0.000 2.275 127 C HN 1.130 nan 8.230 nan 0.000 0.492 128 G N 0.130 108.918 108.800 -0.020 0.000 2.527 128 G HA2 0.530 4.490 3.960 -0.001 0.000 0.248 128 G HA3 0.530 4.490 3.960 -0.001 0.000 0.248 128 G C -0.341 174.535 174.900 -0.041 0.000 1.231 128 G CA 0.090 45.172 45.100 -0.030 0.000 0.838 128 G HN 1.366 nan 8.290 nan 0.000 0.570 129 C N 0.246 119.513 119.300 -0.054 0.000 3.170 129 C HA 0.731 5.190 4.460 -0.001 0.000 0.319 129 C C 0.597 175.480 174.990 -0.178 0.000 1.260 129 C CA -1.134 57.828 59.018 -0.095 0.000 1.374 129 C CB 1.628 29.333 27.740 -0.059 0.000 1.739 129 C HN 0.840 nan 8.230 nan 0.000 0.479 130 R N 0.705 121.045 120.500 -0.266 0.000 2.373 130 R HA 0.359 4.698 4.340 -0.001 0.000 0.221 130 R C -0.567 175.640 176.300 -0.155 0.000 0.893 130 R CA 0.597 56.425 56.100 -0.452 0.000 1.049 130 R CB 0.354 30.283 30.300 -0.619 0.000 1.119 130 R HN 0.970 nan 8.270 nan 0.000 0.535 131 D N -2.158 118.189 120.400 -0.088 0.000 2.665 131 D HA 0.012 4.651 4.640 -0.001 0.000 0.287 131 D C 0.126 176.409 176.300 -0.028 0.000 1.266 131 D CA -0.821 53.159 54.000 -0.035 0.000 0.830 131 D CB 0.539 41.322 40.800 -0.029 0.000 1.356 131 D HN -0.224 nan 8.370 nan 0.000 0.437 132 L N 0.750 121.965 121.223 -0.014 0.000 2.201 132 L HA 0.223 4.562 4.340 -0.001 0.000 0.212 132 L C 1.978 178.836 176.870 -0.021 0.000 1.105 132 L CA 2.419 57.251 54.840 -0.013 0.000 0.775 132 L CB -0.875 41.180 42.059 -0.007 0.000 0.913 132 L HN 0.747 nan 8.230 nan 0.000 0.440 133 G N -1.187 107.599 108.800 -0.022 0.000 2.414 133 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.215 133 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.215 133 G C 1.455 176.330 174.900 -0.042 0.000 1.188 133 G CA 0.657 45.742 45.100 -0.025 0.000 0.783 133 G HN 0.474 nan 8.290 nan 0.000 0.537 134 E N 0.539 120.706 120.200 -0.055 0.000 2.051 134 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 134 E C 2.995 179.547 176.600 -0.079 0.000 0.991 134 E CA 0.760 57.112 56.400 -0.079 0.000 0.799 134 E CB -0.235 29.411 29.700 -0.091 0.000 0.748 134 E HN 0.368 nan 8.360 nan 0.000 0.449 135 A N 1.264 124.050 122.820 -0.056 0.000 1.884 135 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 135 A C 2.495 180.055 177.584 -0.041 0.000 1.197 135 A CA 2.833 54.845 52.037 -0.041 0.000 0.637 135 A CB -1.324 17.664 19.000 -0.020 0.000 0.827 135 A HN 0.454 nan 8.150 nan 0.000 0.450 136 T N -2.635 111.896 114.554 -0.037 0.000 2.904 136 T HA -0.059 4.290 4.350 -0.001 0.000 0.267 136 T C 1.913 176.588 174.700 -0.041 0.000 1.059 136 T CA 1.079 63.160 62.100 -0.032 0.000 1.137 136 T CB -0.308 68.544 68.868 -0.025 0.000 0.879 136 T HN 0.523 nan 8.240 nan 0.000 0.467 137 R N 0.646 121.112 120.500 -0.056 0.000 2.075 137 R HA 0.098 4.437 4.340 -0.001 0.000 0.232 137 R C 2.915 179.153 176.300 -0.104 0.000 1.126 137 R CA 0.920 56.976 56.100 -0.073 0.000 0.963 137 R CB -0.160 30.088 30.300 -0.087 0.000 0.858 137 R HN 0.266 nan 8.270 nan 0.000 0.435 138 R N 0.788 121.213 120.500 -0.126 0.000 2.075 138 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 138 R C 2.286 178.539 176.300 -0.079 0.000 1.126 138 R CA 1.152 57.169 56.100 -0.138 0.000 0.963 138 R CB -0.669 29.555 30.300 -0.128 0.000 0.858 138 R HN 0.278 nan 8.270 nan 0.000 0.435 139 I N 0.949 121.489 120.570 -0.049 0.000 2.163 139 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 139 I C 2.550 178.653 176.117 -0.024 0.000 1.085 139 I CA 1.589 62.875 61.300 -0.024 0.000 1.347 139 I CB -0.500 37.492 38.000 -0.013 0.000 1.044 139 I HN 0.100 nan 8.210 nan 0.000 0.408 140 A N 0.297 123.099 122.820 -0.029 0.000 1.940 140 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 140 A C 2.136 179.705 177.584 -0.026 0.000 1.176 140 A CA 1.746 53.770 52.037 -0.021 0.000 0.631 140 A CB -0.628 18.362 19.000 -0.016 0.000 0.814 140 A HN 0.494 nan 8.150 nan 0.000 0.446 141 E N -1.842 118.330 120.200 -0.047 0.000 2.409 141 E HA 0.172 4.521 4.350 -0.001 0.000 0.198 141 E C 1.159 177.719 176.600 -0.068 0.000 1.024 141 E CA 0.441 56.807 56.400 -0.056 0.000 0.861 141 E CB -0.104 29.546 29.700 -0.084 0.000 0.788 141 E HN 0.773 nan 8.360 nan 0.000 0.521 142 G N 0.322 109.091 108.800 -0.051 0.000 2.183 142 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.168 142 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.168 142 G C 0.270 175.167 174.900 -0.005 0.000 1.008 142 G CA -0.288 44.796 45.100 -0.026 0.000 0.677 142 G HN 0.411 nan 8.290 nan 0.000 0.498 143 A N 0.418 123.228 122.820 -0.018 0.000 2.540 143 A HA 0.632 4.951 4.320 -0.001 0.000 0.239 143 A C 1.384 179.014 177.584 0.076 0.000 1.061 143 A CA 1.369 53.434 52.037 0.046 0.000 0.758 143 A CB 0.452 19.465 19.000 0.022 0.000 0.991 143 A HN 0.889 nan 8.150 nan 0.000 0.502 144 S N 0.820 116.597 115.700 0.128 0.000 2.524 144 S HA 0.273 4.743 4.470 -0.001 0.000 0.215 144 S C 0.350 175.007 174.600 0.094 0.000 0.986 144 S CA 0.349 58.617 58.200 0.114 0.000 0.911 144 S CB -0.206 63.082 63.200 0.146 0.000 0.805 144 S HN 0.779 nan 8.310 nan 0.000 0.501 145 M N 0.971 120.620 119.600 0.081 0.000 2.465 145 M HA 0.465 4.944 4.480 -0.001 0.000 0.284 145 M C -2.383 173.937 176.300 0.032 0.000 1.212 145 M CA -0.540 54.777 55.300 0.028 0.000 0.910 145 M CB 1.436 34.011 32.600 -0.040 0.000 1.725 145 M HN 0.002 nan 8.290 nan 0.000 0.477 146 L N 2.601 123.845 121.223 0.036 0.000 2.301 146 L HA 0.780 5.119 4.340 -0.001 0.000 0.264 146 L C -0.746 176.183 176.870 0.097 0.000 1.016 146 L CA -0.882 53.988 54.840 0.049 0.000 0.821 146 L CB 2.449 44.536 42.059 0.046 0.000 1.346 146 L HN 0.790 nan 8.230 nan 0.000 0.429 147 R N -1.589 118.958 120.500 0.078 0.000 2.781 147 R HA 0.598 4.937 4.340 -0.001 0.000 0.269 147 R C -0.998 175.354 176.300 0.086 0.000 1.025 147 R CA -0.881 55.300 56.100 0.135 0.000 0.914 147 R CB 1.153 31.491 30.300 0.063 0.000 1.236 147 R HN 0.568 nan 8.270 nan 0.000 0.465 148 T N -1.116 113.515 114.554 0.129 0.000 2.860 148 T HA 0.181 4.530 4.350 -0.001 0.000 0.299 148 T C 0.681 175.459 174.700 0.129 0.000 1.045 148 T CA -0.631 61.566 62.100 0.160 0.000 1.071 148 T CB 1.065 70.060 68.868 0.210 0.000 0.985 148 T HN 0.652 nan 8.240 nan 0.000 0.537 149 K N 1.395 121.902 120.400 0.178 0.000 2.167 149 K HA 0.162 4.481 4.320 -0.001 0.000 0.203 149 K C 1.737 178.453 176.600 0.194 0.000 1.052 149 K CA 0.616 56.977 56.287 0.123 0.000 0.956 149 K CB -0.857 31.659 32.500 0.026 0.000 0.735 149 K HN 0.968 nan 8.250 nan 0.000 0.451 150 G N 2.174 111.167 108.800 0.323 0.000 2.594 150 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.297 150 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.297 150 G C -0.294 174.648 174.900 0.069 0.000 1.273 150 G CA 0.445 45.582 45.100 0.061 0.000 0.974 150 G HN 0.419 nan 8.290 nan 0.000 0.552 151 E N 0.545 120.757 120.200 0.021 0.000 2.908 151 E HA 0.460 4.809 4.350 -0.001 0.000 0.291 151 E C -2.787 173.823 176.600 0.016 0.000 1.154 151 E CA -1.625 54.787 56.400 0.021 0.000 0.784 151 E CB 1.291 30.990 29.700 -0.002 0.000 1.500 151 E HN 0.293 nan 8.360 nan 0.000 0.382 152 P HA 0.085 nan 4.420 nan 0.000 0.265 152 P C 0.468 177.777 177.300 0.016 0.000 1.193 152 P CA 0.962 64.071 63.100 0.015 0.000 0.765 152 P CB 0.785 32.490 31.700 0.009 0.000 0.823 153 G N 2.371 111.183 108.800 0.019 0.000 2.283 153 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.280 153 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.280 153 G C 0.700 175.612 174.900 0.020 0.000 1.029 153 G CA 0.794 45.907 45.100 0.022 0.000 0.840 153 G HN 0.644 nan 8.290 nan 0.000 0.505 154 T N -4.441 110.124 114.554 0.018 0.000 2.969 154 T HA 0.444 4.793 4.350 -0.001 0.000 0.250 154 T C 2.349 177.061 174.700 0.020 0.000 1.021 154 T CA 1.410 63.520 62.100 0.017 0.000 1.003 154 T CB 0.461 69.335 68.868 0.011 0.000 1.040 154 T HN 2.034 nan 8.240 nan 0.000 0.492 155 G N 2.040 110.854 108.800 0.023 0.000 2.166 155 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 155 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 155 G C -0.033 174.879 174.900 0.019 0.000 0.986 155 G CA 0.205 45.321 45.100 0.027 0.000 0.683 155 G HN 0.766 nan 8.290 nan 0.000 0.527 156 N N 0.065 118.770 118.700 0.009 0.000 2.457 156 N HA 0.438 5.177 4.740 -0.001 0.000 0.250 156 N C 1.112 176.614 175.510 -0.012 0.000 0.982 156 N CA -0.805 52.245 53.050 -0.001 0.000 0.941 156 N CB 0.915 39.400 38.487 -0.005 0.000 1.120 156 N HN 0.026 nan 8.380 nan 0.000 0.505 157 I N 4.388 124.950 120.570 -0.012 0.000 3.083 157 I HA -0.083 4.086 4.170 -0.001 0.000 0.273 157 I C 1.800 177.885 176.117 -0.052 0.000 1.297 157 I CA 0.576 61.862 61.300 -0.025 0.000 1.452 157 I CB -0.059 37.934 38.000 -0.013 0.000 1.078 157 I HN 0.467 nan 8.210 nan 0.000 0.484 158 V N 0.435 120.317 119.914 -0.053 0.000 2.392 158 V HA -0.235 3.885 4.120 -0.001 0.000 0.249 158 V C 2.304 178.320 176.094 -0.131 0.000 1.059 158 V CA 2.029 64.288 62.300 -0.069 0.000 1.051 158 V CB -0.329 31.466 31.823 -0.047 0.000 0.658 158 V HN 0.439 nan 8.190 nan 0.000 0.455 159 E N -0.066 120.026 120.200 -0.180 0.000 2.170 159 E HA 0.036 4.385 4.350 -0.001 0.000 0.191 159 E C 2.241 178.472 176.600 -0.615 0.000 0.981 159 E CA 1.155 57.322 56.400 -0.389 0.000 0.830 159 E CB -0.450 29.075 29.700 -0.291 0.000 0.775 159 E HN 0.651 nan 8.360 nan 0.000 0.470 160 A N 1.246 123.893 122.820 -0.289 0.000 1.902 160 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 160 A C 2.579 180.089 177.584 -0.124 0.000 1.181 160 A CA 1.301 53.240 52.037 -0.163 0.000 0.623 160 A CB -0.675 18.296 19.000 -0.048 0.000 0.818 160 A HN 0.116 nan 8.150 nan 0.000 0.443 161 V N 0.024 119.870 119.914 -0.113 0.000 2.287 161 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 161 V C 2.652 178.708 176.094 -0.064 0.000 1.053 161 V CA 2.358 64.617 62.300 -0.068 0.000 1.027 161 V CB -0.797 30.994 31.823 -0.054 0.000 0.646 161 V HN 0.648 nan 8.190 nan 0.000 0.447 162 R N -0.743 119.685 120.500 -0.120 0.000 2.083 162 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 162 R C 2.317 178.650 176.300 0.055 0.000 1.137 162 R CA 2.300 58.366 56.100 -0.057 0.000 0.951 162 R CB -0.359 29.886 30.300 -0.091 0.000 0.851 162 R HN 0.712 nan 8.270 nan 0.000 0.434 163 H N -1.062 118.011 119.070 0.006 0.000 2.363 163 H HA -0.109 4.446 4.556 -0.001 0.000 0.301 163 H C 2.060 177.393 175.328 0.009 0.000 1.074 163 H CA 1.251 57.304 56.048 0.008 0.000 1.354 163 H CB -0.024 29.744 29.762 0.010 0.000 1.397 163 H HN 0.151 nan 8.280 nan 0.000 0.516 164 M N 1.083 120.753 119.600 0.116 0.000 2.117 164 M HA -0.118 4.361 4.480 -0.001 0.000 0.262 164 M C 2.005 178.331 176.300 0.043 0.000 1.065 164 M CA 1.501 56.839 55.300 0.064 0.000 1.114 164 M CB -0.068 32.549 32.600 0.027 0.000 1.361 164 M HN 0.006 nan 8.290 nan 0.000 0.408 165 R N -0.564 119.956 120.500 0.034 0.000 2.096 165 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 165 R C 2.244 178.564 176.300 0.034 0.000 1.127 165 R CA 1.498 57.613 56.100 0.025 0.000 0.968 165 R CB -0.384 29.925 30.300 0.016 0.000 0.861 165 R HN 0.241 nan 8.270 nan 0.000 0.440 166 K N 0.740 121.171 120.400 0.053 0.000 2.001 166 K HA -0.079 4.240 4.320 -0.001 0.000 0.208 166 K C 1.902 178.523 176.600 0.035 0.000 1.048 166 K CA 1.255 57.571 56.287 0.048 0.000 0.932 166 K CB -0.494 32.046 32.500 0.066 0.000 0.715 166 K HN -0.090 nan 8.250 nan 0.000 0.437 167 V N 1.907 121.845 119.914 0.040 0.000 2.287 167 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 167 V C 1.937 178.044 176.094 0.021 0.000 1.053 167 V CA 2.218 64.534 62.300 0.027 0.000 1.027 167 V CB -0.689 31.153 31.823 0.032 0.000 0.646 167 V HN 0.402 nan 8.190 nan 0.000 0.447 168 N N 0.282 118.996 118.700 0.023 0.000 2.188 168 N HA -0.074 4.665 4.740 -0.001 0.000 0.184 168 N C 1.845 177.363 175.510 0.014 0.000 1.018 168 N CA 1.559 54.618 53.050 0.016 0.000 0.858 168 N CB -0.524 37.971 38.487 0.013 0.000 0.989 168 N HN 0.495 nan 8.380 nan 0.000 0.426 169 A N 1.145 123.974 122.820 0.016 0.000 1.902 169 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 169 A C 2.128 179.718 177.584 0.011 0.000 1.181 169 A CA 1.242 53.287 52.037 0.014 0.000 0.623 169 A CB -0.533 18.476 19.000 0.015 0.000 0.818 169 A HN 0.328 nan 8.150 nan 0.000 0.443 170 Q N -0.579 119.228 119.800 0.011 0.000 2.167 170 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 170 Q C 2.078 178.081 176.000 0.004 0.000 0.970 170 Q CA 1.412 57.219 55.803 0.008 0.000 0.855 170 Q CB -0.254 28.488 28.738 0.007 0.000 0.911 170 Q HN 0.504 nan 8.270 nan 0.000 0.438 171 V N 0.861 120.777 119.914 0.004 0.000 2.358 171 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 171 V C 2.143 178.238 176.094 0.001 0.000 1.047 171 V CA 1.651 63.952 62.300 0.001 0.000 1.035 171 V CB -0.452 31.373 31.823 0.003 0.000 0.658 171 V HN 0.295 nan 8.190 nan 0.000 0.452 172 R N 0.039 120.543 120.500 0.005 0.000 2.105 172 R HA -0.203 4.136 4.340 -0.001 0.000 0.239 172 R C 2.431 178.734 176.300 0.005 0.000 1.135 172 R CA 1.701 57.805 56.100 0.006 0.000 0.967 172 R CB -0.315 29.990 30.300 0.008 0.000 0.861 172 R HN 0.461 nan 8.270 nan 0.000 0.442 173 K N 0.732 121.135 120.400 0.005 0.000 2.031 173 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 173 K C 2.022 178.624 176.600 0.003 0.000 1.049 173 K CA 1.032 57.322 56.287 0.006 0.000 0.939 173 K CB 0.056 32.561 32.500 0.008 0.000 0.717 173 K HN -0.039 nan 8.250 nan 0.000 0.438 174 V N 1.143 121.057 119.914 -0.000 0.000 2.282 174 V HA -0.273 3.846 4.120 -0.001 0.000 0.249 174 V C 2.348 178.436 176.094 -0.010 0.000 1.057 174 V CA 1.777 64.072 62.300 -0.007 0.000 1.032 174 V CB -0.281 31.532 31.823 -0.016 0.000 0.645 174 V HN 0.181 nan 8.190 nan 0.000 0.447 175 V N -0.058 119.852 119.914 -0.008 0.000 2.427 175 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 175 V C 2.505 178.598 176.094 -0.002 0.000 1.051 175 V CA 1.978 64.273 62.300 -0.007 0.000 1.048 175 V CB -0.895 30.926 31.823 -0.004 0.000 0.666 175 V HN 0.576 nan 8.190 nan 0.000 0.456 176 A N 0.184 123.005 122.820 0.001 0.000 2.081 176 A HA 0.191 4.510 4.320 -0.001 0.000 0.214 176 A C 1.402 178.990 177.584 0.006 0.000 1.158 176 A CA 0.473 52.513 52.037 0.004 0.000 0.724 176 A CB -0.277 18.727 19.000 0.006 0.000 0.826 176 A HN 0.624 nan 8.150 nan 0.000 0.463 177 M N -1.089 118.515 119.600 0.006 0.000 2.198 177 M HA 0.418 4.897 4.480 -0.001 0.000 0.315 177 M C 0.279 176.587 176.300 0.013 0.000 1.134 177 M CA -0.163 55.143 55.300 0.010 0.000 1.171 177 M CB 0.227 32.835 32.600 0.013 0.000 1.413 177 M HN 0.021 nan 8.290 nan 0.000 0.467 178 S N 0.524 116.234 115.700 0.017 0.000 2.546 178 S HA -0.040 4.429 4.470 -0.001 0.000 0.290 178 S C 0.984 175.601 174.600 0.029 0.000 1.290 178 S CA -0.029 58.183 58.200 0.020 0.000 1.069 178 S CB 0.243 63.455 63.200 0.020 0.000 0.846 178 S HN 0.922 nan 8.310 nan 0.000 0.495 179 E N 2.510 122.729 120.200 0.031 0.000 2.204 179 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 179 E C 0.972 177.617 176.600 0.074 0.000 0.989 179 E CA 1.484 57.911 56.400 0.045 0.000 0.824 179 E CB -0.053 29.671 29.700 0.040 0.000 0.756 179 E HN 0.883 nan 8.360 nan 0.000 0.477 180 D N -0.022 120.412 120.400 0.056 0.000 2.378 180 D HA -0.130 4.509 4.640 -0.001 0.000 0.227 180 D C 0.839 177.172 176.300 0.055 0.000 1.012 180 D CA 0.563 54.596 54.000 0.056 0.000 0.905 180 D CB -0.161 40.660 40.800 0.035 0.000 0.895 180 D HN 0.312 nan 8.370 nan 0.000 0.532 181 E N -0.401 119.833 120.200 0.058 0.000 2.481 181 E HA 0.200 4.550 4.350 -0.001 0.000 0.198 181 E C 1.757 178.403 176.600 0.076 0.000 1.027 181 E CA -0.259 56.173 56.400 0.052 0.000 0.900 181 E CB 0.383 30.105 29.700 0.036 0.000 0.993 181 E HN 0.255 nan 8.360 nan 0.000 0.482 182 L N 0.448 121.743 121.223 0.120 0.000 2.156 182 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 182 L C 2.337 179.364 176.870 0.260 0.000 1.095 182 L CA 0.639 55.575 54.840 0.160 0.000 0.770 182 L CB -0.047 42.103 42.059 0.152 0.000 0.914 182 L HN 0.292 nan 8.230 nan 0.000 0.439 183 M N -0.496 119.262 119.600 0.262 0.000 2.132 183 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 183 M C 2.102 178.452 176.300 0.083 0.000 1.065 183 M CA 1.999 57.384 55.300 0.143 0.000 1.122 183 M CB -0.578 31.960 32.600 -0.103 0.000 1.365 183 M HN -0.029 nan 8.290 nan 0.000 0.411 184 T N 0.077 114.665 114.554 0.057 0.000 2.746 184 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 184 T C 1.640 176.368 174.700 0.046 0.000 1.039 184 T CA 1.750 63.872 62.100 0.037 0.000 1.142 184 T CB -0.295 68.589 68.868 0.026 0.000 0.866 184 T HN 0.467 nan 8.240 nan 0.000 0.444 185 E N 1.505 121.741 120.200 0.060 0.000 2.051 185 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 185 E C 2.234 178.868 176.600 0.057 0.000 0.991 185 E CA 1.442 57.872 56.400 0.050 0.000 0.799 185 E CB -0.591 29.137 29.700 0.046 0.000 0.748 185 E HN 0.427 nan 8.360 nan 0.000 0.449 186 A N 0.866 123.743 122.820 0.095 0.000 1.902 186 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 186 A C 2.200 179.825 177.584 0.068 0.000 1.181 186 A CA 1.936 54.033 52.037 0.100 0.000 0.623 186 A CB -0.620 18.506 19.000 0.210 0.000 0.818 186 A HN 0.261 nan 8.150 nan 0.000 0.443 187 K N -0.498 119.937 120.400 0.059 0.000 2.026 187 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 187 K C 1.745 178.360 176.600 0.024 0.000 1.048 187 K CA 1.624 57.931 56.287 0.033 0.000 0.929 187 K CB -0.216 32.296 32.500 0.020 0.000 0.713 187 K HN 0.422 nan 8.250 nan 0.000 0.439 188 N N 0.926 119.641 118.700 0.025 0.000 2.120 188 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 188 N C 1.736 177.254 175.510 0.014 0.000 1.024 188 N CA 1.098 54.158 53.050 0.017 0.000 0.852 188 N CB -0.162 38.335 38.487 0.017 0.000 1.003 188 N HN 0.222 nan 8.380 nan 0.000 0.424 189 L N -0.528 120.705 121.223 0.017 0.000 2.418 189 L HA 0.119 4.458 4.340 -0.001 0.000 0.218 189 L C 1.033 177.906 176.870 0.005 0.000 1.125 189 L CA 0.341 55.187 54.840 0.009 0.000 0.835 189 L CB -0.430 41.634 42.059 0.009 0.000 0.953 189 L HN 0.220 nan 8.230 nan 0.000 0.454 190 G N 0.824 109.631 108.800 0.012 0.000 2.273 190 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.280 190 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.280 190 G C 0.228 175.134 174.900 0.010 0.000 1.047 190 G CA 0.226 45.333 45.100 0.011 0.000 0.869 190 G HN 0.501 nan 8.290 nan 0.000 0.502 191 A N 0.121 122.953 122.820 0.020 0.000 2.309 191 A HA 0.787 5.106 4.320 -0.001 0.000 0.298 191 A C -1.700 175.907 177.584 0.040 0.000 1.165 191 A CA -1.516 50.530 52.037 0.016 0.000 0.821 191 A CB 0.871 19.877 19.000 0.009 0.000 1.102 191 A HN 0.157 nan 8.150 nan 0.000 0.500 192 P HA 0.003 nan 4.420 nan 0.000 0.263 192 P C 0.194 177.537 177.300 0.072 0.000 1.195 192 P CA 0.248 63.380 63.100 0.054 0.000 0.762 192 P CB 0.174 31.890 31.700 0.026 0.000 0.799 193 Y N 4.511 124.810 120.300 -0.003 0.000 2.165 193 Y HA -0.264 4.285 4.550 -0.001 0.000 0.286 193 Y C 1.882 177.782 175.900 -0.000 0.000 1.155 193 Y CA 1.827 59.926 58.100 -0.001 0.000 1.164 193 Y CB -0.102 38.358 38.460 -0.000 0.000 0.978 193 Y HN 0.321 nan 8.280 nan 0.000 0.513 194 E N 0.332 120.528 120.200 -0.008 0.000 2.153 194 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 194 E C 2.376 178.898 176.600 -0.130 0.000 0.988 194 E CA 1.127 57.475 56.400 -0.087 0.000 0.811 194 E CB -0.492 29.225 29.700 0.028 0.000 0.746 194 E HN 0.552 nan 8.360 nan 0.000 0.466 195 L N 0.361 121.533 121.223 -0.086 0.000 2.017 195 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 195 L C 2.572 179.375 176.870 -0.111 0.000 1.073 195 L CA 0.781 55.576 54.840 -0.075 0.000 0.745 195 L CB -0.304 41.730 42.059 -0.042 0.000 0.894 195 L HN 0.141 nan 8.230 nan 0.000 0.432 196 L N -0.829 120.302 121.223 -0.153 0.000 2.046 196 L HA -0.266 4.073 4.340 -0.001 0.000 0.208 196 L C 2.574 179.315 176.870 -0.216 0.000 1.077 196 L CA 0.966 55.707 54.840 -0.165 0.000 0.747 196 L CB -0.384 41.574 42.059 -0.169 0.000 0.896 196 L HN 0.294 nan 8.230 nan 0.000 0.432 197 L N -0.121 120.885 121.223 -0.361 0.000 2.042 197 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 197 L C 2.511 179.288 176.870 -0.156 0.000 1.076 197 L CA 1.766 56.417 54.840 -0.315 0.000 0.749 197 L CB -0.548 41.243 42.059 -0.446 0.000 0.893 197 L HN 0.200 nan 8.230 nan 0.000 0.432 198 Q N -0.420 119.305 119.800 -0.126 0.000 2.167 198 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 198 Q C 2.121 178.089 176.000 -0.054 0.000 0.970 198 Q CA 1.770 57.531 55.803 -0.069 0.000 0.855 198 Q CB -0.313 28.395 28.738 -0.051 0.000 0.911 198 Q HN 0.649 nan 8.270 nan 0.000 0.438 199 I N 0.093 120.626 120.570 -0.061 0.000 2.226 199 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 199 I C 2.307 178.401 176.117 -0.038 0.000 1.100 199 I CA 1.462 62.737 61.300 -0.042 0.000 1.374 199 I CB -0.272 37.703 38.000 -0.041 0.000 1.057 199 I HN 0.221 nan 8.210 nan 0.000 0.413 200 K N 1.400 121.768 120.400 -0.053 0.000 2.057 200 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 200 K C 2.106 178.689 176.600 -0.030 0.000 1.049 200 K CA 1.514 57.777 56.287 -0.041 0.000 0.931 200 K CB 0.018 32.486 32.500 -0.053 0.000 0.714 200 K HN 0.158 nan 8.250 nan 0.000 0.440 201 K N 0.223 120.602 120.400 -0.035 0.000 2.026 201 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 201 K C 1.655 178.246 176.600 -0.014 0.000 1.048 201 K CA 1.684 57.958 56.287 -0.023 0.000 0.929 201 K CB -0.062 32.423 32.500 -0.025 0.000 0.713 201 K HN 0.236 nan 8.250 nan 0.000 0.439 202 D N -0.768 119.623 120.400 -0.015 0.000 2.277 202 D HA -0.016 4.623 4.640 -0.001 0.000 0.208 202 D C 1.125 177.423 176.300 -0.004 0.000 0.962 202 D CA 1.078 55.074 54.000 -0.007 0.000 0.865 202 D CB 0.167 40.963 40.800 -0.006 0.000 0.939 202 D HN 0.424 nan 8.370 nan 0.000 0.510 203 G N 1.158 109.954 108.800 -0.006 0.000 2.153 203 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.252 203 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.252 203 G C 0.219 175.119 174.900 0.001 0.000 0.994 203 G CA 0.942 46.041 45.100 -0.002 0.000 0.698 203 G HN 0.561 nan 8.290 nan 0.000 0.521 204 K N -1.606 118.793 120.400 -0.001 0.000 2.658 204 K HA 0.652 4.971 4.320 -0.001 0.000 0.293 204 K C -0.312 176.290 176.600 0.003 0.000 1.026 204 K CA -1.402 54.888 56.287 0.004 0.000 0.871 204 K CB 0.723 33.230 32.500 0.011 0.000 1.524 204 K HN 0.114 nan 8.250 nan 0.000 0.400 205 L N 1.746 122.974 121.223 0.009 0.000 2.483 205 L HA 0.145 4.484 4.340 -0.001 0.000 0.276 205 L C -1.202 175.677 176.870 0.015 0.000 1.213 205 L CA -1.365 53.481 54.840 0.011 0.000 0.843 205 L CB 0.456 42.527 42.059 0.020 0.000 1.107 205 L HN 0.689 nan 8.230 nan 0.000 0.487 206 P HA 0.021 nan 4.420 nan 0.000 0.249 206 P C -0.337 176.979 177.300 0.028 0.000 1.229 206 P CA 0.452 63.562 63.100 0.017 0.000 0.788 206 P CB 0.240 31.945 31.700 0.010 0.000 1.072 207 V N -2.853 117.082 119.914 0.034 0.000 3.130 207 V HA 0.620 4.739 4.120 -0.001 0.000 0.310 207 V C 0.091 176.221 176.094 0.060 0.000 1.158 207 V CA -1.487 60.840 62.300 0.045 0.000 1.029 207 V CB 1.776 33.624 31.823 0.043 0.000 1.057 207 V HN -0.114 nan 8.190 nan 0.000 0.436 208 V N 0.393 120.352 119.914 0.075 0.000 3.003 208 V HA 0.635 4.754 4.120 -0.001 0.000 0.305 208 V C -0.117 176.069 176.094 0.154 0.000 1.078 208 V CA 0.019 62.398 62.300 0.131 0.000 1.083 208 V CB 1.075 33.017 31.823 0.198 0.000 1.039 208 V HN 1.201 nan 8.190 nan 0.000 0.481 209 N N 2.099 120.939 118.700 0.234 0.000 2.549 209 N HA 0.469 5.208 4.740 -0.001 0.000 0.281 209 N C -1.456 174.277 175.510 0.372 0.000 1.084 209 N CA -0.498 52.695 53.050 0.238 0.000 0.862 209 N CB 0.872 39.435 38.487 0.127 0.000 1.333 209 N HN 0.596 nan 8.380 nan 0.000 0.523 210 F N 1.316 121.319 119.950 0.088 0.000 2.378 210 F HA 0.696 5.222 4.527 -0.001 0.000 0.325 210 F C 1.107 176.987 175.800 0.133 0.000 1.097 210 F CA -1.270 56.792 58.000 0.103 0.000 1.079 210 F CB 1.139 40.254 39.000 0.192 0.000 1.240 210 F HN 0.455 nan 8.300 nan 0.000 0.519 211 A N 1.340 124.280 122.820 0.200 0.000 2.340 211 A HA 0.800 5.119 4.320 -0.001 0.000 0.268 211 A C -0.739 177.003 177.584 0.264 0.000 1.100 211 A CA 0.096 52.227 52.037 0.156 0.000 0.803 211 A CB 0.138 19.155 19.000 0.028 0.000 1.043 211 A HN 1.117 nan 8.150 nan 0.000 0.488 212 A N 0.670 123.599 122.820 0.181 0.000 2.532 212 A HA 0.737 5.056 4.320 -0.001 0.000 0.296 212 A C 0.037 177.663 177.584 0.070 0.000 1.058 212 A CA 0.218 52.346 52.037 0.151 0.000 0.729 212 A CB 0.580 19.606 19.000 0.043 0.000 1.285 212 A HN 2.796 nan 8.150 nan 0.000 0.396 213 G N 0.447 109.279 108.800 0.054 0.000 2.860 213 G HA2 0.540 4.499 3.960 -0.001 0.000 0.547 213 G HA3 0.540 4.499 3.960 -0.001 0.000 0.547 213 G C 1.200 176.111 174.900 0.018 0.000 1.103 213 G CA 0.952 46.069 45.100 0.029 0.000 1.126 213 G HN 2.995 nan 8.290 nan 0.000 0.490 214 G N -1.145 107.667 108.800 0.019 0.000 2.163 214 G HA2 0.054 4.013 3.960 -0.001 0.000 0.213 214 G HA3 0.054 4.013 3.960 -0.001 0.000 0.213 214 G C 0.494 175.403 174.900 0.015 0.000 0.991 214 G CA 0.277 45.384 45.100 0.012 0.000 0.653 214 G HN 1.868 nan 8.290 nan 0.000 0.518 215 V N 1.121 121.046 119.914 0.018 0.000 2.446 215 V HA 0.508 4.627 4.120 -0.001 0.000 0.276 215 V C 1.311 177.415 176.094 0.017 0.000 1.030 215 V CA 1.217 63.525 62.300 0.014 0.000 1.033 215 V CB 0.878 32.705 31.823 0.007 0.000 0.993 215 V HN 0.902 nan 8.190 nan 0.000 0.477 216 A N 4.232 127.078 122.820 0.045 0.000 2.138 216 A HA 0.365 4.684 4.320 -0.001 0.000 0.203 216 A C 1.040 178.730 177.584 0.177 0.000 1.286 216 A CA 0.753 52.845 52.037 0.091 0.000 0.929 216 A CB 0.419 19.472 19.000 0.087 0.000 0.975 216 A HN 0.759 nan 8.150 nan 0.000 0.480 217 T N -4.729 109.906 114.554 0.135 0.000 2.916 217 T HA 0.553 4.902 4.350 -0.001 0.000 0.292 217 T C -2.528 172.256 174.700 0.139 0.000 1.064 217 T CA -1.671 60.532 62.100 0.171 0.000 1.011 217 T CB 1.798 70.726 68.868 0.100 0.000 1.152 217 T HN -0.159 nan 8.240 nan 0.000 0.510 218 P HA -0.051 nan 4.420 nan 0.000 0.216 218 P C 1.673 179.029 177.300 0.093 0.000 1.153 218 P CA 1.714 64.884 63.100 0.116 0.000 0.858 218 P CB -0.294 31.474 31.700 0.114 0.000 0.789 219 A N -0.254 122.618 122.820 0.087 0.000 1.933 219 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 219 A C 1.974 179.599 177.584 0.068 0.000 1.175 219 A CA 2.060 54.148 52.037 0.084 0.000 0.628 219 A CB -1.365 17.675 19.000 0.067 0.000 0.814 219 A HN 0.101 nan 8.150 nan 0.000 0.444 220 D N 0.135 120.567 120.400 0.053 0.000 2.117 220 D HA -0.053 4.586 4.640 -0.001 0.000 0.197 220 D C 2.288 178.597 176.300 0.016 0.000 0.987 220 D CA 1.539 55.558 54.000 0.032 0.000 0.829 220 D CB -0.502 40.317 40.800 0.030 0.000 0.961 220 D HN 0.414 nan 8.370 nan 0.000 0.460 221 A N 1.171 124.002 122.820 0.018 0.000 1.865 221 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 221 A C 2.337 179.906 177.584 -0.025 0.000 1.191 221 A CA 2.570 54.599 52.037 -0.014 0.000 0.623 221 A CB -0.882 18.113 19.000 -0.008 0.000 0.826 221 A HN 0.244 nan 8.150 nan 0.000 0.444 222 A N -0.646 122.201 122.820 0.044 0.000 1.933 222 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 222 A C 2.135 179.759 177.584 0.067 0.000 1.175 222 A CA 1.754 53.856 52.037 0.107 0.000 0.628 222 A CB -0.648 18.474 19.000 0.203 0.000 0.814 222 A HN 0.767 nan 8.150 nan 0.000 0.444 223 L N -0.771 120.484 121.223 0.053 0.000 2.012 223 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 223 L C 2.297 179.145 176.870 -0.038 0.000 1.073 223 L CA 2.208 57.065 54.840 0.029 0.000 0.748 223 L CB -0.515 41.556 42.059 0.021 0.000 0.891 223 L HN 0.310 nan 8.230 nan 0.000 0.431 224 M N -1.370 118.187 119.600 -0.072 0.000 2.159 224 M HA -0.175 4.304 4.480 -0.001 0.000 0.263 224 M C 2.173 178.349 176.300 -0.206 0.000 1.063 224 M CA 1.514 56.748 55.300 -0.110 0.000 1.110 224 M CB -1.168 31.375 32.600 -0.096 0.000 1.374 224 M HN 0.312 nan 8.290 nan 0.000 0.411 225 M N -0.333 119.064 119.600 -0.338 0.000 2.132 225 M HA -0.160 4.319 4.480 -0.001 0.000 0.263 225 M C 2.150 178.088 176.300 -0.604 0.000 1.065 225 M CA 1.544 56.440 55.300 -0.673 0.000 1.122 225 M CB -1.572 30.284 32.600 -1.240 0.000 1.365 225 M HN 0.255 nan 8.290 nan 0.000 0.411 226 Q N 0.911 120.531 119.800 -0.299 0.000 2.181 226 Q HA -0.064 4.275 4.340 -0.001 0.000 0.205 226 Q C 1.646 177.632 176.000 -0.024 0.000 0.980 226 Q CA 1.412 57.215 55.803 -0.001 0.000 0.862 226 Q CB -0.462 28.365 28.738 0.149 0.000 0.905 226 Q HN 0.585 nan 8.270 nan 0.000 0.429 227 L N -1.478 119.706 121.223 -0.067 0.000 2.599 227 L HA 0.235 4.574 4.340 -0.001 0.000 0.230 227 L C 1.075 177.914 176.870 -0.052 0.000 1.141 227 L CA 0.450 55.266 54.840 -0.040 0.000 0.877 227 L CB -0.156 41.883 42.059 -0.033 0.000 1.009 227 L HN 0.489 nan 8.230 nan 0.000 0.447 228 G N -0.295 108.446 108.800 -0.098 0.000 2.159 228 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.227 228 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.227 228 G C 0.396 175.232 174.900 -0.108 0.000 0.986 228 G CA -0.135 44.912 45.100 -0.088 0.000 0.651 228 G HN 0.457 nan 8.290 nan 0.000 0.523 229 A N 0.065 122.791 122.820 -0.156 0.000 2.466 229 A HA 0.519 4.839 4.320 -0.001 0.000 0.238 229 A C 1.081 178.522 177.584 -0.238 0.000 1.074 229 A CA 0.801 52.743 52.037 -0.159 0.000 0.774 229 A CB 0.309 19.198 19.000 -0.185 0.000 1.015 229 A HN 0.194 nan 8.150 nan 0.000 0.498 230 D N 0.265 120.544 120.400 -0.203 0.000 2.339 230 D HA 0.320 4.959 4.640 -0.001 0.000 0.217 230 D C 0.791 176.648 176.300 -0.738 0.000 1.050 230 D CA 1.531 55.386 54.000 -0.241 0.000 0.856 230 D CB 0.468 41.315 40.800 0.078 0.000 0.922 230 D HN 0.847 nan 8.370 nan 0.000 0.518 231 G N -0.716 107.398 108.800 -1.142 0.000 2.315 231 G HA2 0.328 4.287 3.960 -0.001 0.000 0.294 231 G HA3 0.328 4.287 3.960 -0.001 0.000 0.294 231 G C -1.936 172.271 174.900 -1.155 0.000 1.300 231 G CA -0.641 43.451 45.100 -1.681 0.000 0.843 231 G HN -0.049 nan 8.290 nan 0.000 0.527 232 V N 0.077 119.542 119.914 -0.749 0.000 2.686 232 V HA 0.633 4.753 4.120 -0.001 0.000 0.306 232 V C -1.109 174.942 176.094 -0.073 0.000 1.065 232 V CA -0.622 61.543 62.300 -0.225 0.000 0.894 232 V CB 1.715 33.434 31.823 -0.173 0.000 1.004 232 V HN 0.626 nan 8.190 nan 0.000 0.424 233 F N 3.955 123.971 119.950 0.110 0.000 2.408 233 F HA 0.733 5.259 4.527 -0.001 0.000 0.344 233 F C 0.265 176.075 175.800 0.017 0.000 1.112 233 F CA -0.490 57.562 58.000 0.087 0.000 1.096 233 F CB 1.967 41.021 39.000 0.089 0.000 1.129 233 F HN 0.411 nan 8.300 nan 0.000 0.486 234 V N 0.505 120.516 119.914 0.161 0.000 2.962 234 V HA 0.995 5.114 4.120 -0.001 0.000 0.313 234 V C -0.134 175.995 176.094 0.058 0.000 1.099 234 V CA -0.700 61.633 62.300 0.055 0.000 0.971 234 V CB 1.145 32.929 31.823 -0.066 0.000 1.028 234 V HN 0.815 nan 8.190 nan 0.000 0.430 235 G N 0.814 109.628 108.800 0.023 0.000 2.583 235 G HA2 0.442 4.401 3.960 -0.001 0.000 0.280 235 G HA3 0.442 4.401 3.960 -0.001 0.000 0.280 235 G C 0.628 175.556 174.900 0.046 0.000 1.376 235 G CA 0.082 45.209 45.100 0.045 0.000 1.043 235 G HN 0.936 nan 8.290 nan 0.000 0.538 236 S N -0.449 115.307 115.700 0.094 0.000 2.507 236 S HA -0.046 4.423 4.470 -0.001 0.000 0.235 236 S C 2.406 177.084 174.600 0.131 0.000 0.988 236 S CA 0.930 59.236 58.200 0.177 0.000 0.944 236 S CB -0.246 63.038 63.200 0.141 0.000 0.762 236 S HN 0.798 nan 8.310 nan 0.000 0.526 237 G N 1.979 110.805 108.800 0.044 0.000 2.485 237 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.221 237 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.221 237 G C 1.249 176.145 174.900 -0.006 0.000 1.115 237 G CA 0.545 45.673 45.100 0.046 0.000 0.751 237 G HN 0.509 nan 8.290 nan 0.000 0.567 238 I N -0.350 120.057 120.570 -0.271 0.000 2.151 238 I HA -0.189 3.980 4.170 -0.001 0.000 0.243 238 I C 2.058 177.953 176.117 -0.369 0.000 1.080 238 I CA 1.149 62.113 61.300 -0.561 0.000 1.339 238 I CB -0.159 37.338 38.000 -0.838 0.000 1.039 238 I HN 0.138 nan 8.210 nan 0.000 0.409 239 F N 0.274 120.243 119.950 0.031 0.000 2.789 239 F HA -0.031 4.495 4.527 -0.001 0.000 0.300 239 F C 2.237 178.079 175.800 0.070 0.000 1.132 239 F CA 0.320 58.352 58.000 0.053 0.000 1.404 239 F CB -0.497 38.519 39.000 0.026 0.000 1.114 239 F HN -0.265 nan 8.300 nan 0.000 0.584 240 K N -0.096 120.417 120.400 0.188 0.000 2.487 240 K HA 0.097 4.417 4.320 -0.001 0.000 0.192 240 K C 1.047 177.726 176.600 0.130 0.000 1.027 240 K CA 0.513 56.888 56.287 0.146 0.000 1.054 240 K CB -0.728 31.846 32.500 0.122 0.000 0.824 240 K HN 0.404 nan 8.250 nan 0.000 0.510 241 S N 0.434 116.228 115.700 0.155 0.000 2.652 241 S HA 0.194 4.663 4.470 -0.001 0.000 0.270 241 S C 0.589 175.233 174.600 0.073 0.000 1.243 241 S CA -0.605 57.666 58.200 0.118 0.000 0.999 241 S CB 1.078 64.401 63.200 0.205 0.000 0.973 241 S HN 0.114 nan 8.310 nan 0.000 0.544 242 D N 0.671 121.085 120.400 0.024 0.000 2.178 242 D HA -0.019 4.620 4.640 -0.001 0.000 0.201 242 D C 0.195 176.512 176.300 0.028 0.000 0.980 242 D CA 1.335 55.346 54.000 0.018 0.000 0.842 242 D CB -0.235 40.558 40.800 -0.011 0.000 0.948 242 D HN 0.594 nan 8.370 nan 0.000 0.472 243 N N -0.815 117.902 118.700 0.027 0.000 2.727 243 N HA 0.143 4.882 4.740 -0.001 0.000 0.252 243 N C -2.274 173.275 175.510 0.066 0.000 1.283 243 N CA -1.648 51.426 53.050 0.040 0.000 0.782 243 N CB 1.586 40.083 38.487 0.017 0.000 1.199 243 N HN -0.257 nan 8.380 nan 0.000 0.520 244 P HA -0.151 nan 4.420 nan 0.000 0.216 244 P C 1.104 178.392 177.300 -0.020 0.000 1.157 244 P CA 1.681 64.776 63.100 -0.008 0.000 0.880 244 P CB 0.324 32.053 31.700 0.048 0.000 0.791 245 A N -0.216 122.627 122.820 0.038 0.000 1.908 245 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 245 A C 2.300 179.908 177.584 0.040 0.000 1.181 245 A CA 2.231 54.292 52.037 0.040 0.000 0.627 245 A CB -1.243 17.789 19.000 0.054 0.000 0.818 245 A HN 0.182 nan 8.150 nan 0.000 0.445 246 K N -2.011 118.421 120.400 0.054 0.000 2.062 246 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 246 K C 1.858 178.529 176.600 0.118 0.000 1.051 246 K CA 1.230 57.553 56.287 0.058 0.000 0.941 246 K CB -0.290 32.228 32.500 0.031 0.000 0.719 246 K HN 0.333 nan 8.250 nan 0.000 0.440 247 F N 1.767 121.676 119.950 -0.069 0.000 2.113 247 F HA -0.017 4.510 4.527 -0.001 0.000 0.297 247 F C 2.108 177.852 175.800 -0.094 0.000 1.103 247 F CA 1.020 58.971 58.000 -0.082 0.000 1.248 247 F CB -0.960 37.971 39.000 -0.116 0.000 0.999 247 F HN 0.111 nan 8.300 nan 0.000 0.475 248 A N -0.076 122.745 122.820 0.001 0.000 1.933 248 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 248 A C 2.385 179.949 177.584 -0.032 0.000 1.175 248 A CA 1.798 53.755 52.037 -0.133 0.000 0.628 248 A CB -0.786 18.116 19.000 -0.164 0.000 0.814 248 A HN 0.400 nan 8.150 nan 0.000 0.444 249 K N -0.454 119.959 120.400 0.022 0.000 2.155 249 K HA -0.006 4.313 4.320 -0.001 0.000 0.203 249 K C 2.153 178.786 176.600 0.055 0.000 1.052 249 K CA 0.950 57.257 56.287 0.034 0.000 0.948 249 K CB -0.267 32.256 32.500 0.038 0.000 0.728 249 K HN 0.382 nan 8.250 nan 0.000 0.448 250 A N 1.600 124.475 122.820 0.092 0.000 1.877 250 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 250 A C 1.971 179.615 177.584 0.100 0.000 1.186 250 A CA 1.228 53.333 52.037 0.113 0.000 0.620 250 A CB -0.430 18.674 19.000 0.174 0.000 0.822 250 A HN 0.231 nan 8.150 nan 0.000 0.443 251 I N -0.050 120.566 120.570 0.076 0.000 2.202 251 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 251 I C 2.550 178.667 176.117 -0.000 0.000 1.091 251 I CA 1.117 62.426 61.300 0.015 0.000 1.368 251 I CB -1.430 36.515 38.000 -0.092 0.000 1.058 251 I HN 0.132 nan 8.210 nan 0.000 0.410 252 V N 1.081 120.990 119.914 -0.008 0.000 2.287 252 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 252 V C 2.603 178.710 176.094 0.023 0.000 1.053 252 V CA 1.725 64.019 62.300 -0.010 0.000 1.027 252 V CB -0.636 31.183 31.823 -0.007 0.000 0.646 252 V HN 0.376 nan 8.190 nan 0.000 0.447 253 E N 0.347 120.590 120.200 0.071 0.000 2.072 253 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 253 E C 2.344 179.049 176.600 0.175 0.000 0.985 253 E CA 1.514 58.013 56.400 0.165 0.000 0.801 253 E CB -0.577 29.215 29.700 0.153 0.000 0.750 253 E HN 0.586 nan 8.360 nan 0.000 0.452 254 A N 0.869 123.757 122.820 0.114 0.000 1.969 254 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 254 A C 2.409 180.064 177.584 0.119 0.000 1.169 254 A CA 1.846 53.954 52.037 0.119 0.000 0.635 254 A CB -0.719 18.341 19.000 0.101 0.000 0.810 254 A HN 0.230 nan 8.150 nan 0.000 0.445 255 T N -0.299 114.289 114.554 0.057 0.000 2.777 255 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 255 T C 2.004 176.748 174.700 0.073 0.000 1.040 255 T CA 1.899 64.009 62.100 0.017 0.000 1.141 255 T CB -0.445 68.375 68.868 -0.079 0.000 0.868 255 T HN 0.538 nan 8.240 nan 0.000 0.444 256 T N 1.050 115.591 114.554 -0.021 0.000 2.770 256 T HA -0.064 4.285 4.350 -0.001 0.000 0.263 256 T C 0.901 175.451 174.700 -0.250 0.000 1.039 256 T CA 0.846 62.844 62.100 -0.170 0.000 1.142 256 T CB -0.219 68.412 68.868 -0.396 0.000 0.868 256 T HN 0.461 nan 8.240 nan 0.000 0.435 257 H N 1.518 120.596 119.070 0.013 0.000 2.557 257 H HA 0.198 4.754 4.556 -0.001 0.000 0.236 257 H C 0.628 175.874 175.328 -0.138 0.000 1.676 257 H CA -0.499 55.482 56.048 -0.111 0.000 1.197 257 H CB -0.767 28.934 29.762 -0.101 0.000 1.604 257 H HN 0.524 nan 8.280 nan 0.000 0.509 258 F N 0.160 120.078 119.950 -0.053 0.000 2.748 258 F HA 0.032 4.558 4.527 -0.001 0.000 0.299 258 F C 1.630 177.362 175.800 -0.114 0.000 1.154 258 F CA 0.444 58.413 58.000 -0.051 0.000 1.446 258 F CB -0.118 38.857 39.000 -0.042 0.000 1.112 258 F HN 0.032 nan 8.300 nan 0.000 0.584 259 T N -4.114 110.109 114.554 -0.550 0.000 3.092 259 T HA 0.088 4.438 4.350 -0.001 0.000 0.258 259 T C 0.335 174.433 174.700 -1.004 0.000 1.031 259 T CA -0.242 61.403 62.100 -0.758 0.000 0.925 259 T CB -0.439 68.105 68.868 -0.540 0.000 1.036 259 T HN 0.165 nan 8.240 nan 0.000 0.544 260 D N 1.165 121.230 120.400 -0.559 0.000 2.517 260 D HA 0.149 4.789 4.640 -0.001 0.000 0.220 260 D C 0.099 176.232 176.300 -0.279 0.000 1.158 260 D CA -0.643 53.130 54.000 -0.380 0.000 0.992 260 D CB -0.067 40.617 40.800 -0.193 0.000 1.058 260 D HN 0.292 nan 8.370 nan 0.000 0.516 261 Y N 1.802 122.094 120.300 -0.012 0.000 2.314 261 Y HA -0.059 4.490 4.550 -0.002 0.000 0.293 261 Y C 2.312 178.208 175.900 -0.008 0.000 1.129 261 Y CA 0.676 58.775 58.100 -0.001 0.000 1.201 261 Y CB -0.144 38.316 38.460 0.001 0.000 0.999 261 Y HN 0.218 nan 8.280 nan 0.000 0.541 262 K N -0.132 120.321 120.400 0.088 0.000 2.026 262 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 262 K C 2.014 178.620 176.600 0.009 0.000 1.048 262 K CA 1.422 57.732 56.287 0.038 0.000 0.929 262 K CB -0.556 31.949 32.500 0.008 0.000 0.713 262 K HN 0.158 nan 8.250 nan 0.000 0.439 263 L N 1.333 122.540 121.223 -0.027 0.000 2.079 263 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 263 L C 1.788 178.661 176.870 0.005 0.000 1.081 263 L CA 1.637 56.453 54.840 -0.039 0.000 0.752 263 L CB -0.201 41.798 42.059 -0.101 0.000 0.896 263 L HN 0.172 nan 8.230 nan 0.000 0.433 264 I N -0.714 119.880 120.570 0.040 0.000 2.439 264 I HA -0.194 3.975 4.170 -0.001 0.000 0.251 264 I C 2.559 178.714 176.117 0.064 0.000 1.139 264 I CA 0.859 62.203 61.300 0.073 0.000 1.438 264 I CB -0.585 37.492 38.000 0.129 0.000 1.085 264 I HN 0.340 nan 8.210 nan 0.000 0.427 265 A N 0.742 123.600 122.820 0.063 0.000 1.865 265 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 265 A C 2.253 179.849 177.584 0.019 0.000 1.191 265 A CA 1.703 53.765 52.037 0.041 0.000 0.623 265 A CB -0.489 18.535 19.000 0.040 0.000 0.826 265 A HN 0.312 nan 8.150 nan 0.000 0.444 266 E N 0.072 120.278 120.200 0.011 0.000 2.077 266 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 266 E C 2.048 178.647 176.600 -0.001 0.000 0.989 266 E CA 1.030 57.429 56.400 -0.001 0.000 0.800 266 E CB -0.538 29.156 29.700 -0.009 0.000 0.746 266 E HN 0.685 nan 8.360 nan 0.000 0.452 267 L N 0.796 122.025 121.223 0.010 0.000 2.191 267 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 267 L C 2.235 179.110 176.870 0.008 0.000 1.103 267 L CA 0.848 55.699 54.840 0.018 0.000 0.769 267 L CB -0.237 41.848 42.059 0.043 0.000 0.908 267 L HN -0.013 nan 8.230 nan 0.000 0.438 268 S N -1.025 114.681 115.700 0.009 0.000 2.522 268 S HA -0.009 4.460 4.470 -0.001 0.000 0.227 268 S C 0.702 175.281 174.600 -0.035 0.000 0.986 268 S CA 0.429 58.626 58.200 -0.004 0.000 0.929 268 S CB -0.115 63.093 63.200 0.013 0.000 0.769 268 S HN 0.328 nan 8.310 nan 0.000 0.529 269 K N 2.216 122.597 120.400 -0.033 0.000 2.355 269 K HA 0.128 4.447 4.320 -0.001 0.000 0.270 269 K C 0.259 176.815 176.600 -0.072 0.000 1.003 269 K CA -0.036 56.224 56.287 -0.044 0.000 0.957 269 K CB 0.327 32.809 32.500 -0.031 0.000 0.939 269 K HN 0.147 nan 8.250 nan 0.000 0.482 270 E N 0.000 120.156 120.200 -0.074 0.000 2.725 270 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 270 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 270 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440