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 3g3e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLSDPN NPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLRTGP DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEKKLS 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 R N 3.199 123.714 120.500 0.026 0.000 2.215 2 R HA 0.637 4.977 4.340 -0.001 0.000 0.336 2 R C -1.348 174.959 176.300 0.011 0.000 0.996 2 R CA -0.743 55.365 56.100 0.013 0.000 0.847 2 R CB 1.488 31.784 30.300 -0.007 0.000 1.127 2 R HN 0.473 nan 8.270 nan 0.000 0.465 3 V N 4.060 123.981 119.914 0.011 0.000 2.417 3 V HA 0.283 4.402 4.120 -0.001 0.000 0.291 3 V C -0.012 176.024 176.094 -0.098 0.000 1.024 3 V CA -0.818 61.481 62.300 -0.001 0.000 0.861 3 V CB 2.092 33.934 31.823 0.032 0.000 0.985 3 V HN 0.432 nan 8.190 nan 0.000 0.436 4 V N 5.911 125.743 119.914 -0.136 0.000 2.334 4 V HA 0.342 4.461 4.120 -0.001 0.000 0.281 4 V C -0.064 175.926 176.094 -0.174 0.000 1.016 4 V CA -0.563 61.581 62.300 -0.260 0.000 0.832 4 V CB 1.844 33.445 31.823 -0.370 0.000 0.999 4 V HN 0.627 nan 8.190 nan 0.000 0.439 5 V N 7.083 126.890 119.914 -0.178 0.000 2.408 5 V HA 0.368 4.487 4.120 -0.001 0.000 0.267 5 V C 0.155 176.212 176.094 -0.062 0.000 1.047 5 V CA -0.164 62.075 62.300 -0.102 0.000 0.937 5 V CB 1.128 32.883 31.823 -0.113 0.000 0.999 5 V HN 0.654 nan 8.190 nan 0.000 0.472 6 I N 5.145 125.727 120.570 0.020 0.000 2.297 6 I HA 0.704 4.874 4.170 -0.001 0.000 0.291 6 I C 0.747 176.895 176.117 0.052 0.000 1.033 6 I CA 0.176 61.522 61.300 0.077 0.000 1.253 6 I CB 0.927 39.014 38.000 0.144 0.000 1.396 6 I HN 0.844 nan 8.210 nan 0.000 0.476 7 G N 4.390 113.186 108.800 -0.006 0.000 2.764 7 G HA2 0.241 4.200 3.960 -0.001 0.000 0.678 7 G HA3 0.241 4.200 3.960 -0.001 0.000 0.678 7 G C -0.538 174.312 174.900 -0.083 0.000 1.341 7 G CA -0.308 44.770 45.100 -0.037 0.000 0.836 7 G HN 0.844 nan 8.290 nan 0.000 0.632 8 A N 0.941 123.673 122.820 -0.146 0.000 2.616 8 A HA 0.802 5.121 4.320 -0.001 0.000 0.294 8 A C 1.212 178.789 177.584 -0.012 0.000 1.091 8 A CA 1.162 53.142 52.037 -0.096 0.000 0.971 8 A CB -0.040 18.797 19.000 -0.272 0.000 1.222 8 A HN 2.134 nan 8.150 nan 0.000 0.521 9 G N -1.243 107.561 108.800 0.006 0.000 2.510 9 G HA2 0.360 4.320 3.960 -0.001 0.000 0.280 9 G HA3 0.360 4.320 3.960 -0.001 0.000 0.280 9 G C 1.150 176.067 174.900 0.028 0.000 1.386 9 G CA 0.401 45.525 45.100 0.040 0.000 1.047 9 G HN 0.486 nan 8.290 nan 0.000 0.527 10 V N -0.155 119.772 119.914 0.022 0.000 2.332 10 V HA -0.143 3.976 4.120 -0.001 0.000 0.248 10 V C 2.649 178.755 176.094 0.020 0.000 1.055 10 V CA 1.564 63.870 62.300 0.010 0.000 1.038 10 V CB -0.529 31.296 31.823 0.004 0.000 0.651 10 V HN 0.510 nan 8.190 nan 0.000 0.450 11 I N 0.952 121.509 120.570 -0.021 0.000 2.163 11 I HA -0.083 4.086 4.170 -0.001 0.000 0.240 11 I C 2.699 178.820 176.117 0.007 0.000 1.081 11 I CA 1.753 63.025 61.300 -0.047 0.000 1.353 11 I CB -2.219 35.676 38.000 -0.175 0.000 1.054 11 I HN 0.393 nan 8.210 nan 0.000 0.407 12 G N 1.418 110.225 108.800 0.013 0.000 2.552 12 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 12 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 12 G C 1.778 176.678 174.900 0.000 0.000 1.240 12 G CA 0.598 45.701 45.100 0.005 0.000 0.796 12 G HN 0.313 nan 8.290 nan 0.000 0.568 13 L N 0.419 121.652 121.223 0.017 0.000 2.079 13 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 13 L C 3.194 180.091 176.870 0.044 0.000 1.081 13 L CA 1.185 56.044 54.840 0.031 0.000 0.752 13 L CB -0.512 41.578 42.059 0.052 0.000 0.896 13 L HN 0.242 nan 8.230 nan 0.000 0.433 14 S N -0.584 115.164 115.700 0.081 0.000 2.351 14 S HA -0.193 4.276 4.470 -0.001 0.000 0.220 14 S C 2.001 176.655 174.600 0.089 0.000 1.035 14 S CA 2.055 60.374 58.200 0.198 0.000 1.031 14 S CB -0.201 63.188 63.200 0.315 0.000 0.928 14 S HN 0.446 nan 8.310 nan 0.000 0.433 15 T N 2.399 116.961 114.554 0.012 0.000 2.684 15 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 15 T C 2.029 176.689 174.700 -0.067 0.000 1.036 15 T CA 1.357 63.419 62.100 -0.063 0.000 1.148 15 T CB -0.690 68.144 68.868 -0.057 0.000 0.863 15 T HN 0.460 nan 8.240 nan 0.000 0.436 16 A N 1.364 124.157 122.820 -0.045 0.000 1.873 16 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 16 A C 2.277 179.855 177.584 -0.010 0.000 1.193 16 A CA 1.779 53.782 52.037 -0.057 0.000 0.629 16 A CB -0.965 17.994 19.000 -0.067 0.000 0.826 16 A HN 0.414 nan 8.150 nan 0.000 0.447 17 L N -0.623 120.619 121.223 0.032 0.000 2.017 17 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 17 L C 2.573 179.506 176.870 0.105 0.000 1.073 17 L CA 2.211 57.099 54.840 0.081 0.000 0.745 17 L CB -1.060 41.082 42.059 0.139 0.000 0.894 17 L HN 0.481 nan 8.230 nan 0.000 0.432 18 C N -0.382 118.941 119.300 0.040 0.000 2.413 18 C HA -0.183 4.277 4.460 -0.001 0.000 0.276 18 C C 2.768 177.726 174.990 -0.054 0.000 1.248 18 C CA 1.160 60.133 59.018 -0.075 0.000 1.742 18 C CB -0.902 26.649 27.740 -0.314 0.000 2.017 18 C HN 0.615 nan 8.230 nan 0.000 0.481 19 I N -0.837 119.691 120.570 -0.069 0.000 2.315 19 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 19 I C 2.678 178.796 176.117 0.001 0.000 1.117 19 I CA 1.475 62.717 61.300 -0.098 0.000 1.404 19 I CB -0.719 37.035 38.000 -0.409 0.000 1.071 19 I HN 0.528 nan 8.210 nan 0.000 0.419 20 H N 1.424 120.468 119.070 -0.042 0.000 2.326 20 H HA -0.138 4.417 4.556 -0.001 0.000 0.301 20 H C 1.958 177.364 175.328 0.129 0.000 1.081 20 H CA 1.727 57.795 56.048 0.034 0.000 1.334 20 H CB 0.141 29.902 29.762 -0.002 0.000 1.385 20 H HN 0.358 nan 8.280 nan 0.000 0.504 21 E N -0.030 120.326 120.200 0.261 0.000 2.070 21 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 21 E C 2.418 179.071 176.600 0.087 0.000 1.004 21 E CA 1.737 58.283 56.400 0.243 0.000 0.805 21 E CB 0.005 29.812 29.700 0.179 0.000 0.744 21 E HN 0.270 nan 8.360 nan 0.000 0.451 22 R N -0.804 119.624 120.500 -0.121 0.000 2.246 22 R HA -0.041 4.298 4.340 -0.001 0.000 0.199 22 R C 0.760 176.621 176.300 -0.732 0.000 0.984 22 R CA 1.127 56.956 56.100 -0.453 0.000 1.015 22 R CB 0.167 30.099 30.300 -0.613 0.000 0.930 22 R HN 0.188 nan 8.270 nan 0.000 0.475 23 Y N -1.724 118.536 120.300 -0.066 0.000 2.448 23 Y HA 0.165 4.714 4.550 -0.001 0.000 0.257 23 Y C 1.372 177.196 175.900 -0.127 0.000 1.089 23 Y CA 0.024 58.093 58.100 -0.051 0.000 1.245 23 Y CB -0.046 38.473 38.460 0.099 0.000 1.282 23 Y HN 0.330 nan 8.280 nan 0.000 0.529 24 H N -0.930 118.057 119.070 -0.139 0.000 2.456 24 H HA -0.098 4.458 4.556 -0.001 0.000 0.296 24 H C 1.931 177.203 175.328 -0.093 0.000 1.079 24 H CA 1.596 57.494 56.048 -0.250 0.000 1.322 24 H CB -0.392 28.961 29.762 -0.681 0.000 1.388 24 H HN 0.119 nan 8.280 nan 0.000 0.538 25 S N 0.217 115.437 115.700 -0.799 0.000 2.527 25 S HA -0.013 4.457 4.470 -0.001 0.000 0.222 25 S C 1.649 176.146 174.600 -0.172 0.000 0.985 25 S CA 0.329 58.234 58.200 -0.493 0.000 0.921 25 S CB -0.146 62.741 63.200 -0.522 0.000 0.772 25 S HN 0.505 nan 8.310 nan 0.000 0.529 26 V N -2.264 117.590 119.914 -0.099 0.000 3.477 26 V HA 0.551 4.670 4.120 -0.001 0.000 0.297 26 V C 0.031 176.151 176.094 0.044 0.000 1.433 26 V CA -0.439 61.861 62.300 -0.001 0.000 1.052 26 V CB -0.290 31.558 31.823 0.043 0.000 0.895 26 V HN 0.366 nan 8.190 nan 0.000 0.438 27 L N 1.159 122.414 121.223 0.053 0.000 2.322 27 L HA 0.483 4.822 4.340 -0.001 0.000 0.281 27 L C 1.194 178.092 176.870 0.046 0.000 1.014 27 L CA -0.527 54.350 54.840 0.062 0.000 0.815 27 L CB 2.288 44.410 42.059 0.106 0.000 1.247 27 L HN 0.166 nan 8.230 nan 0.000 0.421 28 Q N 3.375 123.195 119.800 0.033 0.000 1.803 28 Q HA -0.133 4.207 4.340 -0.001 0.000 0.292 28 Q C -1.803 174.222 176.000 0.041 0.000 1.038 28 Q CA 1.363 57.184 55.803 0.029 0.000 0.889 28 Q CB -1.379 27.370 28.738 0.019 0.000 0.979 28 Q HN 0.445 nan 8.270 nan 0.000 0.415 29 P HA 0.282 nan 4.420 nan 0.000 0.304 29 P C -1.608 175.730 177.300 0.064 0.000 1.365 29 P CA -0.555 62.578 63.100 0.055 0.000 0.935 29 P CB 1.344 33.073 31.700 0.048 0.000 1.091 30 L N 3.036 124.306 121.223 0.078 0.000 2.297 30 L HA 0.431 4.771 4.340 -0.001 0.000 0.277 30 L C -0.604 176.322 176.870 0.093 0.000 1.040 30 L CA -0.142 54.752 54.840 0.090 0.000 0.867 30 L CB 0.046 42.154 42.059 0.083 0.000 1.244 30 L HN 0.212 nan 8.230 nan 0.000 0.433 31 D N 5.749 126.196 120.400 0.077 0.000 2.396 31 D HA 0.322 4.961 4.640 -0.001 0.000 0.225 31 D C -0.668 175.660 176.300 0.048 0.000 1.121 31 D CA -0.010 54.031 54.000 0.068 0.000 0.853 31 D CB 0.529 41.360 40.800 0.051 0.000 1.043 31 D HN 0.501 nan 8.370 nan 0.000 0.500 32 I N 3.581 124.185 120.570 0.056 0.000 2.406 32 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 32 I C 0.136 176.252 176.117 -0.001 0.000 0.999 32 I CA -0.794 60.511 61.300 0.008 0.000 1.124 32 I CB 1.566 39.577 38.000 0.018 0.000 1.289 32 I HN 0.020 nan 8.210 nan 0.000 0.441 33 K N 5.300 125.660 120.400 -0.067 0.000 2.371 33 K HA 0.679 4.998 4.320 -0.001 0.000 0.251 33 K C -1.264 175.231 176.600 -0.176 0.000 0.934 33 K CA -0.835 55.432 56.287 -0.033 0.000 0.798 33 K CB 3.156 35.649 32.500 -0.013 0.000 1.204 33 K HN 0.224 nan 8.250 nan 0.000 0.427 34 V N 3.398 123.225 119.914 -0.146 0.000 2.370 34 V HA 0.275 4.395 4.120 -0.001 0.000 0.283 34 V C -1.079 175.168 176.094 0.255 0.000 1.023 34 V CA -0.757 61.433 62.300 -0.183 0.000 0.857 34 V CB 0.292 31.741 31.823 -0.624 0.000 0.985 34 V HN 0.556 nan 8.190 nan 0.000 0.443 35 Y N 3.085 123.419 120.300 0.057 0.000 2.331 35 Y HA 0.816 5.365 4.550 -0.001 0.000 0.338 35 Y C 0.365 176.257 175.900 -0.014 0.000 0.992 35 Y CA -1.478 56.688 58.100 0.111 0.000 1.121 35 Y CB 1.796 40.294 38.460 0.064 0.000 1.184 35 Y HN 0.731 nan 8.280 nan 0.000 0.469 36 A N 2.400 125.277 122.820 0.094 0.000 2.547 36 A HA 0.358 4.678 4.320 -0.001 0.000 0.297 36 A C 0.373 177.827 177.584 -0.216 0.000 1.056 36 A CA -0.474 51.406 52.037 -0.263 0.000 0.688 36 A CB 1.173 19.706 19.000 -0.780 0.000 1.282 36 A HN 0.713 nan 8.150 nan 0.000 0.400 37 D N 1.131 121.406 120.400 -0.209 0.000 2.271 37 D HA 0.001 4.641 4.640 -0.001 0.000 0.206 37 D C 0.064 176.290 176.300 -0.124 0.000 0.967 37 D CA 0.606 54.526 54.000 -0.133 0.000 0.867 37 D CB 0.360 41.066 40.800 -0.157 0.000 0.960 37 D HN 0.502 nan 8.370 nan 0.000 0.509 38 R N -0.127 120.229 120.500 -0.240 0.000 2.621 38 R HA 0.458 4.798 4.340 -0.001 0.000 0.292 38 R C -1.110 175.040 176.300 -0.250 0.000 0.969 38 R CA -0.632 55.385 56.100 -0.140 0.000 0.887 38 R CB 1.603 31.825 30.300 -0.131 0.000 1.180 38 R HN -0.038 nan 8.270 nan 0.000 0.450 39 F N -0.343 119.624 119.950 0.029 0.000 2.572 39 F HA 0.297 4.823 4.527 -0.001 0.000 0.342 39 F C 1.767 177.591 175.800 0.039 0.000 1.064 39 F CA -0.407 57.625 58.000 0.054 0.000 1.008 39 F CB 1.158 40.194 39.000 0.060 0.000 1.303 39 F HN 0.538 nan 8.300 nan 0.000 0.492 40 T N 1.096 115.804 114.554 0.257 0.000 1.739 40 T HA -0.283 4.067 4.350 -0.001 0.000 0.118 40 T C -1.107 173.658 174.700 0.108 0.000 1.948 40 T CA 2.210 64.397 62.100 0.145 0.000 0.900 40 T CB -2.038 66.896 68.868 0.111 0.000 0.823 40 T HN 0.490 nan 8.240 nan 0.000 0.387 41 P HA -0.123 nan 4.420 nan 0.000 0.221 41 P C 1.087 178.427 177.300 0.066 0.000 1.153 41 P CA 1.466 64.606 63.100 0.066 0.000 0.858 41 P CB -0.439 31.292 31.700 0.053 0.000 0.783 42 L N -1.968 119.301 121.223 0.076 0.000 2.741 42 L HA 0.213 4.552 4.340 -0.001 0.000 0.237 42 L C 1.069 177.982 176.870 0.072 0.000 1.178 42 L CA -0.245 54.634 54.840 0.066 0.000 0.973 42 L CB -0.732 41.361 42.059 0.056 0.000 1.255 42 L HN 0.023 nan 8.230 nan 0.000 0.498 43 T N -5.366 109.238 114.554 0.084 0.000 2.944 43 T HA 0.221 4.571 4.350 -0.001 0.000 0.284 43 T C 1.156 175.932 174.700 0.126 0.000 1.010 43 T CA -0.342 61.827 62.100 0.114 0.000 1.025 43 T CB 1.808 70.731 68.868 0.093 0.000 1.079 43 T HN -0.037 nan 8.240 nan 0.000 0.516 44 T N 1.318 115.979 114.554 0.180 0.000 2.759 44 T HA -0.098 4.251 4.350 -0.001 0.000 0.269 44 T C 2.044 176.778 174.700 0.057 0.000 1.042 44 T CA 2.019 64.185 62.100 0.110 0.000 1.140 44 T CB -0.823 68.115 68.868 0.117 0.000 0.864 44 T HN 0.820 nan 8.240 nan 0.000 0.455 45 T N 2.068 116.665 114.554 0.072 0.000 2.803 45 T HA -0.112 4.238 4.350 -0.001 0.000 0.269 45 T C 1.505 176.237 174.700 0.053 0.000 1.052 45 T CA 1.077 63.208 62.100 0.053 0.000 1.136 45 T CB -0.297 68.608 68.868 0.062 0.000 0.864 45 T HN 0.482 nan 8.240 nan 0.000 0.467 46 D N 0.571 121.007 120.400 0.061 0.000 2.363 46 D HA 0.042 4.681 4.640 -0.001 0.000 0.220 46 D C 1.672 177.997 176.300 0.043 0.000 0.994 46 D CA 0.391 54.426 54.000 0.058 0.000 0.890 46 D CB 0.299 41.136 40.800 0.062 0.000 0.906 46 D HN 0.275 nan 8.370 nan 0.000 0.530 47 V N 1.014 120.946 119.914 0.030 0.000 3.174 47 V HA 0.088 4.207 4.120 -0.001 0.000 0.254 47 V C 1.181 177.284 176.094 0.015 0.000 1.120 47 V CA 0.147 62.456 62.300 0.015 0.000 1.114 47 V CB 0.074 31.890 31.823 -0.012 0.000 0.756 47 V HN 0.080 nan 8.190 nan 0.000 0.467 48 A N 0.089 122.914 122.820 0.008 0.000 2.445 48 A HA 0.577 4.896 4.320 -0.001 0.000 0.242 48 A C 1.559 179.145 177.584 0.004 0.000 1.075 48 A CA 0.573 52.605 52.037 -0.008 0.000 0.777 48 A CB 0.547 19.534 19.000 -0.021 0.000 1.013 48 A HN 0.420 nan 8.150 nan 0.000 0.493 49 A N 1.274 124.087 122.820 -0.011 0.000 1.874 49 A HA 0.416 4.736 4.320 -0.001 0.000 0.214 49 A C 1.762 179.322 177.584 -0.040 0.000 1.189 49 A CA 1.601 53.635 52.037 -0.004 0.000 0.615 49 A CB -0.720 18.275 19.000 -0.008 0.000 0.830 49 A HN 2.633 nan 8.150 nan 0.000 0.443 50 G N -2.244 106.510 108.800 -0.077 0.000 2.143 50 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.175 50 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.175 50 G C -0.115 174.708 174.900 -0.129 0.000 1.004 50 G CA 0.030 45.074 45.100 -0.093 0.000 0.671 50 G HN 0.834 nan 8.290 nan 0.000 0.512 51 L N 0.833 121.965 121.223 -0.152 0.000 2.360 51 L HA 0.654 4.993 4.340 -0.001 0.000 0.276 51 L C 0.521 177.333 176.870 -0.097 0.000 1.121 51 L CA -1.381 53.347 54.840 -0.186 0.000 0.845 51 L CB 0.290 42.158 42.059 -0.320 0.000 1.143 51 L HN 0.238 nan 8.230 nan 0.000 0.452 52 W N 7.298 128.482 121.300 -0.193 0.000 2.485 52 W HA 0.397 5.056 4.660 -0.001 0.000 0.315 52 W C -0.278 176.124 176.519 -0.196 0.000 1.304 52 W CA -0.027 57.252 57.345 -0.110 0.000 1.345 52 W CB 0.081 29.539 29.460 -0.003 0.000 1.368 52 W HN 0.652 nan 8.180 nan 0.000 0.497 53 Q N 7.643 127.063 119.800 -0.633 0.000 2.443 53 Q HA 0.265 4.604 4.340 -0.001 0.000 0.241 53 Q C -2.624 172.890 176.000 -0.809 0.000 0.880 53 Q CA -1.536 53.743 55.803 -0.873 0.000 0.974 53 Q CB 1.908 30.392 28.738 -0.423 0.000 1.482 53 Q HN 0.165 nan 8.270 nan 0.000 0.448 54 P HA 0.160 nan 4.420 nan 0.000 0.277 54 P C -0.971 176.318 177.300 -0.018 0.000 1.271 54 P CA -0.341 62.416 63.100 -0.573 0.000 0.795 54 P CB 0.372 31.718 31.700 -0.592 0.000 1.101 55 Y N -0.258 119.931 120.300 -0.186 0.000 2.757 55 Y HA -0.052 4.497 4.550 -0.001 0.000 0.344 55 Y C 2.012 178.038 175.900 0.211 0.000 1.263 55 Y CA -0.021 58.062 58.100 -0.029 0.000 1.493 55 Y CB -0.754 37.631 38.460 -0.124 0.000 1.342 55 Y HN 0.237 nan 8.280 nan 0.000 0.627 56 L N 0.914 122.347 121.223 0.350 0.000 2.017 56 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 56 L C 1.045 177.979 176.870 0.106 0.000 1.073 56 L CA 1.495 56.517 54.840 0.302 0.000 0.745 56 L CB -0.599 41.603 42.059 0.237 0.000 0.894 56 L HN 0.567 nan 8.230 nan 0.000 0.432 57 S N -1.428 114.328 115.700 0.094 0.000 2.593 57 S HA 0.281 4.751 4.470 -0.001 0.000 0.297 57 S C -0.613 174.000 174.600 0.022 0.000 1.112 57 S CA -1.101 57.110 58.200 0.019 0.000 1.043 57 S CB 1.494 64.699 63.200 0.008 0.000 1.054 57 S HN 0.017 nan 8.310 nan 0.000 0.516 58 D N 3.787 124.172 120.400 -0.025 0.000 2.426 58 D HA 0.234 4.873 4.640 -0.001 0.000 0.261 58 D C -1.122 175.163 176.300 -0.024 0.000 1.245 58 D CA -0.569 53.408 54.000 -0.038 0.000 0.917 58 D CB -0.191 40.575 40.800 -0.056 0.000 1.123 58 D HN 0.463 nan 8.370 nan 0.000 0.508 59 P HA 0.091 nan 4.420 nan 0.000 0.302 59 P C 0.722 178.000 177.300 -0.036 0.000 1.301 59 P CA -0.503 62.579 63.100 -0.030 0.000 0.745 59 P CB 1.108 32.752 31.700 -0.093 0.000 1.331 60 N N -0.851 117.832 118.700 -0.029 0.000 2.092 60 N HA -0.077 4.662 4.740 -0.001 0.000 0.189 60 N C 0.617 176.092 175.510 -0.058 0.000 1.040 60 N CA 1.002 54.035 53.050 -0.028 0.000 0.845 60 N CB -0.625 37.857 38.487 -0.007 0.000 1.017 60 N HN 0.388 nan 8.380 nan 0.000 0.426 61 N N 1.812 120.462 118.700 -0.083 0.000 2.439 61 N HA 0.163 4.902 4.740 -0.001 0.000 0.249 61 N C -2.087 173.309 175.510 -0.189 0.000 1.003 61 N CA -1.917 51.050 53.050 -0.138 0.000 0.942 61 N CB 1.570 39.964 38.487 -0.154 0.000 1.115 61 N HN 0.052 nan 8.380 nan 0.000 0.505 62 P HA -0.022 nan 4.420 nan 0.000 0.249 62 P C 0.653 177.787 177.300 -0.276 0.000 1.229 62 P CA 0.500 63.489 63.100 -0.185 0.000 0.788 62 P CB 0.463 32.083 31.700 -0.133 0.000 1.072 63 Q N 0.539 120.088 119.800 -0.418 0.000 2.378 63 Q HA -0.081 4.259 4.340 -0.001 0.000 0.205 63 Q C 1.806 177.163 176.000 -1.071 0.000 0.954 63 Q CA 0.902 56.272 55.803 -0.722 0.000 0.901 63 Q CB -0.069 28.163 28.738 -0.843 0.000 0.981 63 Q HN 0.295 nan 8.270 nan 0.000 0.483 64 E N -0.444 119.362 120.200 -0.657 0.000 2.158 64 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 64 E C 1.826 178.347 176.600 -0.131 0.000 0.982 64 E CA 0.613 56.818 56.400 -0.326 0.000 0.823 64 E CB 0.039 29.655 29.700 -0.140 0.000 0.766 64 E HN 0.426 nan 8.360 nan 0.000 0.468 65 A N 1.866 124.588 122.820 -0.163 0.000 1.902 65 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 65 A C 1.670 179.268 177.584 0.023 0.000 1.181 65 A CA 1.732 53.742 52.037 -0.046 0.000 0.623 65 A CB -0.289 18.678 19.000 -0.056 0.000 0.818 65 A HN 0.088 nan 8.150 nan 0.000 0.443 66 D N -1.147 119.207 120.400 -0.076 0.000 2.123 66 D HA -0.133 4.507 4.640 -0.001 0.000 0.200 66 D C 1.753 178.160 176.300 0.178 0.000 0.976 66 D CA 0.863 54.862 54.000 -0.001 0.000 0.831 66 D CB -0.351 40.386 40.800 -0.105 0.000 0.974 66 D HN 0.664 nan 8.370 nan 0.000 0.469 67 W N 1.510 122.863 121.300 0.089 0.000 2.363 67 W HA -0.003 4.657 4.660 -0.001 0.000 0.296 67 W C 2.510 179.141 176.519 0.186 0.000 1.212 67 W CA 0.337 57.748 57.345 0.110 0.000 1.260 67 W CB -1.298 28.214 29.460 0.087 0.000 1.131 67 W HN -0.068 nan 8.180 nan 0.000 0.530 68 S N -0.421 115.525 115.700 0.411 0.000 2.402 68 S HA -0.193 4.277 4.470 -0.001 0.000 0.229 68 S C 1.783 176.793 174.600 0.683 0.000 1.021 68 S CA 1.288 59.760 58.200 0.454 0.000 0.974 68 S CB -0.282 63.038 63.200 0.200 0.000 0.800 68 S HN 0.357 nan 8.310 nan 0.000 0.484 69 Q N 0.771 120.851 119.800 0.467 0.000 2.163 69 Q HA -0.040 4.300 4.340 -0.001 0.000 0.198 69 Q C 1.959 178.149 176.000 0.316 0.000 0.954 69 Q CA 0.810 56.831 55.803 0.364 0.000 0.851 69 Q CB -0.061 28.806 28.738 0.215 0.000 0.928 69 Q HN 0.577 nan 8.270 nan 0.000 0.459 70 Q N -0.545 119.448 119.800 0.323 0.000 2.170 70 Q HA -0.119 4.220 4.340 -0.001 0.000 0.203 70 Q C 1.875 178.103 176.000 0.381 0.000 0.976 70 Q CA 1.933 57.927 55.803 0.318 0.000 0.858 70 Q CB 0.108 29.030 28.738 0.306 0.000 0.907 70 Q HN 0.343 nan 8.270 nan 0.000 0.433 71 T N 0.356 115.153 114.554 0.405 0.000 2.770 71 T HA -0.110 4.239 4.350 -0.001 0.000 0.263 71 T C 1.322 176.145 174.700 0.205 0.000 1.039 71 T CA 0.820 63.138 62.100 0.363 0.000 1.142 71 T CB -0.388 68.684 68.868 0.340 0.000 0.868 71 T HN 0.235 nan 8.240 nan 0.000 0.435 72 F N 2.607 122.563 119.950 0.010 0.000 2.043 72 F HA -0.212 4.315 4.527 -0.001 0.000 0.297 72 F C 2.027 177.674 175.800 -0.255 0.000 1.121 72 F CA 1.692 59.408 58.000 -0.473 0.000 1.199 72 F CB -0.304 38.129 39.000 -0.945 0.000 0.968 72 F HN 0.052 nan 8.300 nan 0.000 0.478 73 D N -0.967 119.533 120.400 0.167 0.000 2.123 73 D HA -0.255 4.385 4.640 -0.001 0.000 0.196 73 D C 1.947 178.272 176.300 0.042 0.000 0.992 73 D CA 1.670 55.746 54.000 0.127 0.000 0.833 73 D CB -0.879 40.022 40.800 0.168 0.000 0.954 73 D HN 0.462 nan 8.370 nan 0.000 0.455 74 Y N 1.361 121.627 120.300 -0.057 0.000 2.145 74 Y HA -0.147 4.403 4.550 -0.001 0.000 0.286 74 Y C 2.130 177.855 175.900 -0.292 0.000 1.145 74 Y CA 1.317 59.317 58.100 -0.167 0.000 1.148 74 Y CB -0.501 37.767 38.460 -0.320 0.000 0.981 74 Y HN -0.079 nan 8.280 nan 0.000 0.507 75 L N -0.399 120.501 121.223 -0.538 0.000 2.056 75 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 75 L C 2.627 179.186 176.870 -0.519 0.000 1.078 75 L CA 1.105 55.542 54.840 -0.672 0.000 0.749 75 L CB -0.671 41.053 42.059 -0.559 0.000 0.901 75 L HN 0.318 nan 8.230 nan 0.000 0.433 76 L N 0.054 120.969 121.223 -0.514 0.000 2.127 76 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 76 L C 2.665 179.391 176.870 -0.240 0.000 1.089 76 L CA 1.868 56.461 54.840 -0.412 0.000 0.757 76 L CB -0.184 41.656 42.059 -0.364 0.000 0.899 76 L HN 0.453 nan 8.230 nan 0.000 0.434 77 S N -2.705 112.896 115.700 -0.166 0.000 2.561 77 S HA -0.103 4.366 4.470 -0.001 0.000 0.225 77 S C 1.305 175.834 174.600 -0.119 0.000 0.977 77 S CA 0.233 58.382 58.200 -0.086 0.000 0.926 77 S CB -0.371 62.836 63.200 0.011 0.000 0.769 77 S HN 0.603 nan 8.310 nan 0.000 0.533 78 H N -0.803 118.065 119.070 -0.335 0.000 2.923 78 H HA 0.343 4.898 4.556 -0.001 0.000 0.268 78 H C 1.337 176.522 175.328 -0.239 0.000 1.148 78 H CA -0.009 55.858 56.048 -0.302 0.000 1.146 78 H CB 0.704 30.198 29.762 -0.448 0.000 1.607 78 H HN 0.265 nan 8.280 nan 0.000 0.566 79 V N 0.482 120.329 119.914 -0.112 0.000 2.490 79 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 79 V C 1.409 177.573 176.094 0.117 0.000 1.061 79 V CA 1.921 64.185 62.300 -0.060 0.000 1.064 79 V CB -0.388 31.367 31.823 -0.113 0.000 0.670 79 V HN 0.590 nan 8.190 nan 0.000 0.461 80 H N -1.069 117.940 119.070 -0.101 0.000 2.487 80 H HA 0.239 4.794 4.556 -0.001 0.000 0.290 80 H C 0.716 175.992 175.328 -0.086 0.000 1.081 80 H CA 0.052 56.054 56.048 -0.077 0.000 1.116 80 H CB 0.319 30.043 29.762 -0.063 0.000 1.560 80 H HN 0.498 nan 8.280 nan 0.000 0.548 81 S N 1.035 116.732 115.700 -0.006 0.000 2.525 81 S HA 0.258 4.727 4.470 -0.001 0.000 0.278 81 S C -2.716 171.854 174.600 -0.050 0.000 1.234 81 S CA -1.793 56.373 58.200 -0.056 0.000 1.058 81 S CB 1.804 64.932 63.200 -0.119 0.000 0.983 81 S HN 0.004 nan 8.310 nan 0.000 0.495 82 P HA 0.381 nan 4.420 nan 0.000 0.256 82 P C -0.539 176.753 177.300 -0.013 0.000 1.688 82 P CA 0.158 63.240 63.100 -0.030 0.000 1.162 82 P CB -0.533 31.155 31.700 -0.021 0.000 1.870 83 N N 0.127 118.807 118.700 -0.034 0.000 2.316 83 N HA -0.005 4.734 4.740 -0.001 0.000 0.330 83 N C 1.348 176.777 175.510 -0.135 0.000 0.973 83 N CA 0.385 53.407 53.050 -0.047 0.000 0.895 83 N CB -0.676 37.780 38.487 -0.052 0.000 2.211 83 N HN 0.135 nan 8.380 nan 0.000 0.955 84 A N 1.389 124.138 122.820 -0.117 0.000 1.933 84 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 84 A C 1.773 179.307 177.584 -0.084 0.000 1.175 84 A CA 2.021 53.978 52.037 -0.134 0.000 0.628 84 A CB -0.554 18.399 19.000 -0.079 0.000 0.814 84 A HN 0.598 nan 8.150 nan 0.000 0.444 85 E N -0.193 119.983 120.200 -0.040 0.000 2.347 85 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 85 E C 1.312 177.917 176.600 0.008 0.000 1.008 85 E CA 1.234 57.630 56.400 -0.007 0.000 0.852 85 E CB -0.400 29.293 29.700 -0.012 0.000 0.783 85 E HN 0.566 nan 8.360 nan 0.000 0.505 86 N N 0.935 119.635 118.700 -0.000 0.000 2.270 86 N HA -0.037 4.702 4.740 -0.001 0.000 0.181 86 N C 1.645 177.188 175.510 0.055 0.000 1.016 86 N CA 1.254 54.343 53.050 0.066 0.000 0.870 86 N CB -0.075 38.500 38.487 0.147 0.000 0.979 86 N HN 0.394 nan 8.380 nan 0.000 0.431 87 L N -4.118 117.027 121.223 -0.129 0.000 2.592 87 L HA 0.522 4.862 4.340 -0.001 0.000 0.227 87 L C 0.933 177.780 176.870 -0.038 0.000 1.127 87 L CA 0.088 54.841 54.840 -0.146 0.000 0.884 87 L CB -0.364 41.377 42.059 -0.530 0.000 1.065 87 L HN 0.027 nan 8.230 nan 0.000 0.457 88 G N 1.439 110.238 108.800 -0.000 0.000 2.246 88 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.273 88 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.273 88 G C -0.400 174.520 174.900 0.034 0.000 1.055 88 G CA 0.484 45.626 45.100 0.070 0.000 0.851 88 G HN 0.345 nan 8.290 nan 0.000 0.500 89 L N 1.097 122.301 121.223 -0.032 0.000 2.287 89 L HA 0.926 5.266 4.340 -0.001 0.000 0.287 89 L C -0.164 176.722 176.870 0.028 0.000 1.022 89 L CA -1.595 53.155 54.840 -0.150 0.000 0.814 89 L CB 0.622 42.519 42.059 -0.270 0.000 1.217 89 L HN 0.550 nan 8.230 nan 0.000 0.420 90 F N 3.334 123.215 119.950 -0.115 0.000 2.686 90 F HA 0.653 5.179 4.527 -0.001 0.000 0.311 90 F C -1.817 173.947 175.800 -0.059 0.000 1.128 90 F CA -1.359 56.599 58.000 -0.071 0.000 0.946 90 F CB 0.868 39.842 39.000 -0.044 0.000 1.336 90 F HN 0.318 nan 8.300 nan 0.000 0.457 91 L N 2.739 124.073 121.223 0.185 0.000 2.334 91 L HA 0.723 5.062 4.340 -0.001 0.000 0.277 91 L C -0.802 176.201 176.870 0.221 0.000 1.075 91 L CA -0.567 54.331 54.840 0.096 0.000 0.804 91 L CB 1.440 43.557 42.059 0.098 0.000 1.174 91 L HN 0.759 nan 8.230 nan 0.000 0.438 92 I N 1.931 122.601 120.570 0.165 0.000 2.722 92 I HA 0.398 4.567 4.170 -0.001 0.000 0.292 92 I C -0.922 175.314 176.117 0.199 0.000 1.267 92 I CA 0.036 61.470 61.300 0.225 0.000 1.036 92 I CB 2.050 40.229 38.000 0.298 0.000 1.281 92 I HN 0.553 nan 8.210 nan 0.000 0.423 93 S N 3.652 119.374 115.700 0.037 0.000 2.681 93 S HA 1.021 5.490 4.470 -0.001 0.000 0.299 93 S C -0.125 173.930 174.600 -0.909 0.000 1.113 93 S CA -0.141 57.855 58.200 -0.339 0.000 1.013 93 S CB 1.837 64.958 63.200 -0.132 0.000 1.076 93 S HN 1.027 nan 8.310 nan 0.000 0.534 94 G N 0.139 107.740 108.800 -1.998 0.000 2.321 94 G HA2 0.444 4.404 3.960 -0.001 0.000 0.296 94 G HA3 0.444 4.404 3.960 -0.001 0.000 0.296 94 G C -2.481 171.248 174.900 -1.952 0.000 1.287 94 G CA -0.781 42.960 45.100 -2.265 0.000 0.846 94 G HN 0.479 nan 8.290 nan 0.000 0.508 95 Y N 0.461 120.268 120.300 -0.821 0.000 2.387 95 Y HA 0.585 5.135 4.550 -0.001 0.000 0.336 95 Y C 0.504 176.337 175.900 -0.111 0.000 1.067 95 Y CA -0.998 56.904 58.100 -0.329 0.000 1.114 95 Y CB 1.912 40.165 38.460 -0.345 0.000 1.208 95 Y HN 0.274 nan 8.280 nan 0.000 0.458 96 N N 3.842 122.630 118.700 0.147 0.000 2.417 96 N HA 0.465 5.204 4.740 -0.001 0.000 0.274 96 N C -1.559 173.710 175.510 -0.401 0.000 0.987 96 N CA -0.405 52.648 53.050 0.005 0.000 0.912 96 N CB 1.527 40.205 38.487 0.317 0.000 1.177 96 N HN 0.542 nan 8.380 nan 0.000 0.490 97 L N 3.211 124.034 121.223 -0.668 0.000 2.341 97 L HA 0.607 4.947 4.340 -0.001 0.000 0.278 97 L C -0.822 175.555 176.870 -0.822 0.000 1.005 97 L CA -0.717 53.684 54.840 -0.732 0.000 0.818 97 L CB 0.830 42.274 42.059 -1.025 0.000 1.259 97 L HN 0.312 nan 8.230 nan 0.000 0.418 98 F N 0.159 120.059 119.950 -0.083 0.000 2.593 98 F HA 0.427 4.953 4.527 -0.001 0.000 0.320 98 F C 1.324 177.184 175.800 0.099 0.000 1.060 98 F CA -0.799 57.226 58.000 0.041 0.000 0.940 98 F CB 1.105 40.103 39.000 -0.004 0.000 1.268 98 F HN 0.391 nan 8.300 nan 0.000 0.475 99 H N 0.084 119.401 119.070 0.412 0.000 2.470 99 H HA 0.053 4.608 4.556 -0.001 0.000 0.289 99 H C -0.133 175.287 175.328 0.154 0.000 1.033 99 H CA 1.266 57.440 56.048 0.210 0.000 1.331 99 H CB 0.387 30.201 29.762 0.086 0.000 1.414 99 H HN 0.727 nan 8.280 nan 0.000 0.545 100 E N -0.730 119.601 120.200 0.219 0.000 2.456 100 E HA 0.636 4.986 4.350 -0.001 0.000 0.278 100 E C -1.078 175.380 176.600 -0.238 0.000 1.034 100 E CA -1.100 55.322 56.400 0.035 0.000 0.846 100 E CB 1.322 31.021 29.700 -0.003 0.000 1.460 100 E HN 0.006 nan 8.360 nan 0.000 0.463 101 A N 0.824 123.328 122.820 -0.527 0.000 2.466 101 A HA 0.525 4.844 4.320 -0.001 0.000 0.238 101 A C -0.155 177.018 177.584 -0.684 0.000 1.074 101 A CA -0.066 51.295 52.037 -1.127 0.000 0.774 101 A CB 0.153 18.645 19.000 -0.846 0.000 1.015 101 A HN 0.559 nan 8.150 nan 0.000 0.498 102 I N 0.709 120.854 120.570 -0.708 0.000 2.984 102 I HA 0.374 4.544 4.170 -0.001 0.000 0.303 102 I C -2.622 173.404 176.117 -0.152 0.000 1.381 102 I CA -2.083 58.971 61.300 -0.410 0.000 0.988 102 I CB 2.443 40.047 38.000 -0.660 0.000 1.307 102 I HN 0.479 nan 8.210 nan 0.000 0.460 103 P HA 0.203 nan 4.420 nan 0.000 0.271 103 P C -1.339 176.017 177.300 0.094 0.000 1.218 103 P CA -0.158 62.939 63.100 -0.004 0.000 0.780 103 P CB 0.332 31.994 31.700 -0.063 0.000 0.901 104 D N 3.042 123.451 120.400 0.015 0.000 2.506 104 D HA 0.025 4.665 4.640 -0.001 0.000 0.234 104 D C -1.840 174.124 176.300 -0.559 0.000 1.143 104 D CA -0.395 53.432 54.000 -0.287 0.000 0.871 104 D CB -0.451 40.141 40.800 -0.347 0.000 1.190 104 D HN 0.284 nan 8.370 nan 0.000 0.459 105 P HA 0.033 nan 4.420 nan 0.000 0.274 105 P C 0.496 177.190 177.300 -1.011 0.000 1.237 105 P CA -0.339 62.079 63.100 -1.137 0.000 0.793 105 P CB 0.761 31.159 31.700 -2.171 0.000 0.977 106 S N 0.898 116.184 115.700 -0.690 0.000 2.370 106 S HA -0.150 4.319 4.470 -0.001 0.000 0.226 106 S C 1.532 175.891 174.600 -0.401 0.000 1.033 106 S CA 0.879 58.831 58.200 -0.413 0.000 1.011 106 S CB -1.305 61.779 63.200 -0.194 0.000 0.852 106 S HN 0.735 nan 8.310 nan 0.000 0.457 107 W N 3.424 124.573 121.300 -0.251 0.000 3.377 107 W HA 0.292 4.951 4.660 -0.001 0.000 0.277 107 W C 1.162 177.437 176.519 -0.406 0.000 1.311 107 W CA 0.152 57.369 57.345 -0.214 0.000 1.703 107 W CB -0.705 28.758 29.460 0.004 0.000 1.095 107 W HN 0.515 nan 8.180 nan 0.000 0.715 108 K N 0.855 120.790 120.400 -0.776 0.000 2.211 108 K HA -0.192 4.127 4.320 -0.001 0.000 0.204 108 K C 0.893 177.186 176.600 -0.512 0.000 1.047 108 K CA 1.955 57.578 56.287 -1.107 0.000 0.935 108 K CB -0.308 31.292 32.500 -1.499 0.000 0.728 108 K HN -0.098 nan 8.250 nan 0.000 0.452 109 D N 0.114 120.324 120.400 -0.317 0.000 2.379 109 D HA 0.023 4.662 4.640 -0.001 0.000 0.208 109 D C 1.115 177.307 176.300 -0.181 0.000 1.065 109 D CA 0.532 54.420 54.000 -0.187 0.000 0.848 109 D CB 0.536 41.247 40.800 -0.148 0.000 0.949 109 D HN 0.235 nan 8.370 nan 0.000 0.509 110 T N 0.796 115.220 114.554 -0.217 0.000 2.851 110 T HA -0.016 4.333 4.350 -0.001 0.000 0.262 110 T C 1.423 175.667 174.700 -0.759 0.000 1.043 110 T CA 0.510 62.379 62.100 -0.385 0.000 1.140 110 T CB 0.138 68.809 68.868 -0.327 0.000 0.872 110 T HN 0.061 nan 8.240 nan 0.000 0.446 111 V N 0.411 119.954 119.914 -0.618 0.000 3.441 111 V HA 0.414 4.533 4.120 -0.001 0.000 0.300 111 V C 0.059 176.084 176.094 -0.116 0.000 1.091 111 V CA -1.211 60.774 62.300 -0.525 0.000 1.099 111 V CB 0.050 31.809 31.823 -0.107 0.000 1.138 111 V HN 0.008 nan 8.190 nan 0.000 0.471 112 L N 2.529 123.815 121.223 0.104 0.000 2.275 112 L HA 0.692 5.031 4.340 -0.001 0.000 0.288 112 L C 1.175 178.180 176.870 0.225 0.000 1.046 112 L CA 1.140 56.075 54.840 0.159 0.000 0.805 112 L CB -0.011 42.158 42.059 0.184 0.000 1.193 112 L HN 1.242 nan 8.230 nan 0.000 0.426 113 G N 3.205 112.114 108.800 0.181 0.000 2.273 113 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.280 113 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.280 113 G C 0.204 175.257 174.900 0.255 0.000 1.047 113 G CA 0.076 45.292 45.100 0.194 0.000 0.869 113 G HN 0.502 nan 8.290 nan 0.000 0.502 114 F N 1.352 121.365 119.950 0.106 0.000 2.607 114 F HA 0.510 5.037 4.527 -0.001 0.000 0.374 114 F C 1.040 176.876 175.800 0.061 0.000 1.104 114 F CA 0.543 58.593 58.000 0.083 0.000 1.296 114 F CB 0.485 39.425 39.000 -0.100 0.000 1.085 114 F HN 0.657 nan 8.300 nan 0.000 0.584 115 R N 2.906 123.020 120.500 -0.644 0.000 2.728 115 R HA 0.557 4.897 4.340 -0.001 0.000 0.274 115 R C -1.749 174.268 176.300 -0.472 0.000 1.030 115 R CA -1.475 54.355 56.100 -0.451 0.000 0.876 115 R CB 0.617 30.842 30.300 -0.125 0.000 1.259 115 R HN 0.251 nan 8.270 nan 0.000 0.468 116 K N 1.024 121.302 120.400 -0.203 0.000 2.218 116 K HA 0.339 4.658 4.320 -0.001 0.000 0.276 116 K C -0.349 176.217 176.600 -0.057 0.000 1.022 116 K CA -0.441 55.803 56.287 -0.071 0.000 0.946 116 K CB 0.573 33.058 32.500 -0.025 0.000 1.000 116 K HN 0.476 nan 8.250 nan 0.000 0.468 117 L N 2.618 123.809 121.223 -0.053 0.000 2.453 117 L HA 0.071 4.411 4.340 -0.001 0.000 0.272 117 L C 0.872 177.738 176.870 -0.007 0.000 1.182 117 L CA -0.143 54.707 54.840 0.017 0.000 0.858 117 L CB 0.238 42.339 42.059 0.070 0.000 1.120 117 L HN 0.776 nan 8.230 nan 0.000 0.474 118 T N 0.082 114.642 114.554 0.010 0.000 2.828 118 T HA 0.200 4.550 4.350 -0.001 0.000 0.290 118 T C -1.825 172.893 174.700 0.030 0.000 1.019 118 T CA -1.646 60.459 62.100 0.009 0.000 1.031 118 T CB 1.121 69.983 68.868 -0.010 0.000 1.001 118 T HN 0.348 nan 8.240 nan 0.000 0.531 119 P HA -0.026 nan 4.420 nan 0.000 0.216 119 P C 1.536 178.850 177.300 0.023 0.000 1.150 119 P CA 1.050 64.171 63.100 0.035 0.000 0.837 119 P CB 0.059 31.776 31.700 0.029 0.000 0.786 120 R N -0.346 120.158 120.500 0.007 0.000 2.148 120 R HA -0.070 4.270 4.340 -0.001 0.000 0.223 120 R C 2.144 178.429 176.300 -0.025 0.000 1.088 120 R CA 1.044 57.136 56.100 -0.013 0.000 0.985 120 R CB -0.403 29.885 30.300 -0.020 0.000 0.880 120 R HN 0.360 nan 8.270 nan 0.000 0.451 121 E N 0.669 120.874 120.200 0.008 0.000 2.072 121 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 121 E C 1.826 178.460 176.600 0.056 0.000 0.982 121 E CA 0.779 57.200 56.400 0.035 0.000 0.803 121 E CB 0.034 29.824 29.700 0.149 0.000 0.755 121 E HN 0.250 nan 8.360 nan 0.000 0.453 122 L N 1.290 122.576 121.223 0.105 0.000 2.362 122 L HA -0.141 4.198 4.340 -0.001 0.000 0.219 122 L C 1.423 178.345 176.870 0.086 0.000 1.134 122 L CA 0.505 55.445 54.840 0.166 0.000 0.807 122 L CB -0.135 42.007 42.059 0.138 0.000 0.927 122 L HN 0.059 nan 8.230 nan 0.000 0.447 123 D N -0.202 120.196 120.400 -0.004 0.000 2.312 123 D HA -0.108 4.532 4.640 -0.001 0.000 0.211 123 D C 2.181 178.398 176.300 -0.137 0.000 0.964 123 D CA 0.995 54.970 54.000 -0.042 0.000 0.877 123 D CB 0.085 40.860 40.800 -0.043 0.000 0.924 123 D HN 0.384 nan 8.370 nan 0.000 0.515 124 M N -0.662 118.755 119.600 -0.304 0.000 2.492 124 M HA 0.001 4.480 4.480 -0.001 0.000 0.262 124 M C -0.088 175.754 176.300 -0.762 0.000 1.090 124 M CA 0.726 55.648 55.300 -0.630 0.000 1.110 124 M CB 0.188 32.164 32.600 -1.041 0.000 1.407 124 M HN -0.145 nan 8.290 nan 0.000 0.470 125 F N -0.605 119.318 119.950 -0.045 0.000 2.453 125 F HA 0.356 4.883 4.527 -0.001 0.000 0.358 125 F C -1.903 173.936 175.800 0.066 0.000 1.129 125 F CA -2.445 55.565 58.000 0.015 0.000 1.200 125 F CB -0.100 38.903 39.000 0.005 0.000 1.431 125 F HN -0.175 nan 8.300 nan 0.000 0.503 126 P HA -0.186 nan 4.420 nan 0.000 0.217 126 P C 0.907 178.254 177.300 0.079 0.000 1.148 126 P CA 1.538 64.689 63.100 0.086 0.000 0.834 126 P CB 0.329 32.055 31.700 0.043 0.000 0.783 127 D N -3.215 117.227 120.400 0.071 0.000 2.349 127 D HA 0.031 4.670 4.640 -0.001 0.000 0.215 127 D C 0.130 176.196 176.300 -0.391 0.000 1.016 127 D CA 0.584 54.498 54.000 -0.144 0.000 0.870 127 D CB -0.068 40.575 40.800 -0.262 0.000 0.917 127 D HN 0.254 nan 8.370 nan 0.000 0.524 128 Y N -1.325 118.999 120.300 0.039 0.000 2.485 128 Y HA 0.551 5.100 4.550 -0.001 0.000 0.345 128 Y C 1.360 177.295 175.900 0.058 0.000 0.998 128 Y CA -0.964 57.096 58.100 -0.068 0.000 1.059 128 Y CB 2.473 40.808 38.460 -0.208 0.000 1.234 128 Y HN -0.214 nan 8.280 nan 0.000 0.461 129 G N 0.189 109.126 108.800 0.228 0.000 3.079 129 G HA2 0.119 4.078 3.960 -0.001 0.000 0.233 129 G HA3 0.119 4.078 3.960 -0.001 0.000 0.233 129 G C -1.087 173.980 174.900 0.279 0.000 1.062 129 G CA 0.253 45.482 45.100 0.214 0.000 0.809 129 G HN 0.515 nan 8.290 nan 0.000 0.535 130 Y N -0.574 119.807 120.300 0.135 0.000 2.597 130 Y HA 0.601 5.151 4.550 -0.001 0.000 0.340 130 Y C -0.003 175.978 175.900 0.134 0.000 1.097 130 Y CA -0.097 58.073 58.100 0.117 0.000 1.037 130 Y CB 1.862 40.370 38.460 0.081 0.000 1.305 130 Y HN 0.360 nan 8.280 nan 0.000 0.463 131 G N 0.927 109.419 108.800 -0.513 0.000 2.315 131 G HA2 0.336 4.295 3.960 -0.001 0.000 0.294 131 G HA3 0.336 4.295 3.960 -0.001 0.000 0.294 131 G C -2.452 172.249 174.900 -0.331 0.000 1.300 131 G CA -0.949 43.967 45.100 -0.308 0.000 0.843 131 G HN 0.505 nan 8.290 nan 0.000 0.527 132 W N -1.051 120.285 121.300 0.061 0.000 2.850 132 W HA 0.817 5.476 4.660 -0.001 0.000 0.349 132 W C -1.248 175.298 176.519 0.045 0.000 1.133 132 W CA -1.610 55.718 57.345 -0.028 0.000 1.117 132 W CB 1.729 31.263 29.460 0.122 0.000 1.442 132 W HN 0.468 nan 8.180 nan 0.000 0.575 133 F N 2.709 122.689 119.950 0.049 0.000 2.569 133 F HA 0.509 5.035 4.527 -0.001 0.000 0.312 133 F C -0.196 175.612 175.800 0.013 0.000 1.109 133 F CA -0.351 57.571 58.000 -0.130 0.000 0.919 133 F CB 1.145 39.993 39.000 -0.252 0.000 1.211 133 F HN 0.386 nan 8.300 nan 0.000 0.446 134 H N 1.101 119.973 119.070 -0.331 0.000 2.932 134 H HA 0.416 4.971 4.556 -0.001 0.000 0.307 134 H C -1.847 173.410 175.328 -0.118 0.000 1.391 134 H CA -1.018 55.044 56.048 0.023 0.000 1.130 134 H CB 1.258 31.232 29.762 0.353 0.000 1.836 134 H HN 0.411 nan 8.280 nan 0.000 0.522 135 T N 1.267 115.957 114.554 0.227 0.000 2.794 135 T HA 0.471 4.820 4.350 -0.001 0.000 0.280 135 T C 0.025 174.972 174.700 0.412 0.000 0.987 135 T CA -0.325 61.896 62.100 0.202 0.000 0.993 135 T CB 1.642 70.629 68.868 0.199 0.000 0.939 135 T HN 0.604 nan 8.240 nan 0.000 0.449 136 S N 2.147 118.076 115.700 0.382 0.000 3.081 136 S HA 0.839 5.308 4.470 -0.001 0.000 0.316 136 S C -1.631 173.059 174.600 0.150 0.000 1.089 136 S CA -0.721 57.734 58.200 0.426 0.000 0.897 136 S CB 0.675 64.163 63.200 0.481 0.000 1.358 136 S HN 0.561 nan 8.310 nan 0.000 0.678 137 L N 1.521 122.762 121.223 0.030 0.000 2.422 137 L HA 0.633 4.973 4.340 -0.001 0.000 0.264 137 L C -1.267 175.458 176.870 -0.242 0.000 0.984 137 L CA -0.540 54.167 54.840 -0.221 0.000 0.819 137 L CB 1.943 43.726 42.059 -0.460 0.000 1.330 137 L HN 0.552 nan 8.230 nan 0.000 0.410 138 I N 3.358 123.626 120.570 -0.503 0.000 2.433 138 I HA 0.341 4.510 4.170 -0.001 0.000 0.292 138 I C -1.160 174.623 176.117 -0.556 0.000 1.001 138 I CA -0.693 60.266 61.300 -0.569 0.000 1.119 138 I CB 2.330 39.783 38.000 -0.911 0.000 1.289 138 I HN 0.295 nan 8.210 nan 0.000 0.438 139 L N 7.283 128.301 121.223 -0.341 0.000 2.318 139 L HA 0.387 4.726 4.340 -0.001 0.000 0.277 139 L C -0.362 176.403 176.870 -0.175 0.000 1.008 139 L CA -0.125 54.531 54.840 -0.306 0.000 0.846 139 L CB 1.031 42.857 42.059 -0.387 0.000 1.220 139 L HN 0.461 nan 8.230 nan 0.000 0.423 140 E N 3.319 123.470 120.200 -0.082 0.000 2.257 140 E HA 0.192 4.541 4.350 -0.001 0.000 0.278 140 E C 0.893 177.538 176.600 0.075 0.000 1.049 140 E CA 0.343 56.755 56.400 0.020 0.000 0.876 140 E CB 1.141 30.894 29.700 0.089 0.000 1.035 140 E HN 0.877 nan 8.360 nan 0.000 0.419 141 G N 3.844 112.689 108.800 0.076 0.000 2.446 141 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.217 141 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.217 141 G C 1.447 176.425 174.900 0.131 0.000 1.168 141 G CA 0.678 45.850 45.100 0.120 0.000 0.771 141 G HN 0.433 nan 8.290 nan 0.000 0.551 142 K N 0.096 120.557 120.400 0.101 0.000 2.063 142 K HA -0.084 4.235 4.320 -0.001 0.000 0.208 142 K C 2.395 179.062 176.600 0.111 0.000 1.048 142 K CA 1.384 57.726 56.287 0.093 0.000 0.928 142 K CB -0.072 32.472 32.500 0.073 0.000 0.713 142 K HN 0.253 nan 8.250 nan 0.000 0.442 143 N N -0.608 118.171 118.700 0.131 0.000 2.220 143 N HA -0.148 4.591 4.740 -0.001 0.000 0.182 143 N C 1.732 177.386 175.510 0.240 0.000 1.023 143 N CA 0.858 54.002 53.050 0.156 0.000 0.856 143 N CB -0.334 38.232 38.487 0.133 0.000 0.997 143 N HN 0.144 nan 8.380 nan 0.000 0.429 144 Y N 2.098 122.444 120.300 0.077 0.000 2.114 144 Y HA -0.169 4.380 4.550 -0.001 0.000 0.282 144 Y C 2.206 178.236 175.900 0.215 0.000 1.165 144 Y CA 1.116 59.281 58.100 0.108 0.000 1.148 144 Y CB -0.618 37.842 38.460 -0.000 0.000 0.972 144 Y HN -0.059 nan 8.280 nan 0.000 0.504 145 L N 0.414 121.712 121.223 0.125 0.000 2.083 145 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 145 L C 2.599 179.494 176.870 0.041 0.000 1.083 145 L CA 2.111 56.970 54.840 0.032 0.000 0.752 145 L CB -1.271 40.834 42.059 0.077 0.000 0.899 145 L HN 0.422 nan 8.230 nan 0.000 0.433 146 Q N -1.475 118.377 119.800 0.087 0.000 2.123 146 Q HA -0.218 4.121 4.340 -0.001 0.000 0.199 146 Q C 2.220 178.251 176.000 0.051 0.000 0.966 146 Q CA 1.360 57.193 55.803 0.051 0.000 0.845 146 Q CB -0.422 28.358 28.738 0.068 0.000 0.907 146 Q HN 0.636 nan 8.270 nan 0.000 0.439 147 W N 1.195 122.469 121.300 -0.043 0.000 2.333 147 W HA -0.240 4.419 4.660 -0.001 0.000 0.316 147 W C 1.236 177.705 176.519 -0.083 0.000 1.215 147 W CA 1.136 58.457 57.345 -0.039 0.000 1.278 147 W CB -0.583 28.888 29.460 0.018 0.000 1.154 147 W HN 0.232 nan 8.180 nan 0.000 0.486 148 L N 1.062 122.119 121.223 -0.278 0.000 2.042 148 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 148 L C 2.673 179.382 176.870 -0.267 0.000 1.076 148 L CA 2.220 56.835 54.840 -0.375 0.000 0.749 148 L CB -1.353 40.583 42.059 -0.205 0.000 0.893 148 L HN -0.047 nan 8.230 nan 0.000 0.432 149 T N -0.723 113.733 114.554 -0.163 0.000 2.684 149 T HA -0.238 4.111 4.350 -0.001 0.000 0.267 149 T C 1.731 176.254 174.700 -0.296 0.000 1.036 149 T CA 1.654 63.635 62.100 -0.199 0.000 1.148 149 T CB -0.222 68.489 68.868 -0.260 0.000 0.863 149 T HN 0.393 nan 8.240 nan 0.000 0.436 150 E N 0.405 120.422 120.200 -0.304 0.000 2.058 150 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 150 E C 2.679 179.069 176.600 -0.349 0.000 0.997 150 E CA 0.798 57.017 56.400 -0.303 0.000 0.801 150 E CB -0.010 29.532 29.700 -0.263 0.000 0.746 150 E HN 0.174 nan 8.360 nan 0.000 0.450 151 R N 0.296 120.491 120.500 -0.507 0.000 2.073 151 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 151 R C 2.288 178.409 176.300 -0.297 0.000 1.134 151 R CA 0.879 56.696 56.100 -0.472 0.000 0.952 151 R CB -0.924 29.011 30.300 -0.608 0.000 0.850 151 R HN 0.182 nan 8.270 nan 0.000 0.433 152 L N 0.683 121.774 121.223 -0.220 0.000 2.046 152 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 152 L C 2.253 179.072 176.870 -0.085 0.000 1.077 152 L CA 1.843 56.623 54.840 -0.099 0.000 0.747 152 L CB -1.437 40.715 42.059 0.155 0.000 0.896 152 L HN 0.184 nan 8.230 nan 0.000 0.432 153 T N -0.784 113.700 114.554 -0.117 0.000 2.788 153 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 153 T C 1.674 176.295 174.700 -0.131 0.000 1.044 153 T CA 1.273 63.296 62.100 -0.129 0.000 1.139 153 T CB -0.110 68.623 68.868 -0.225 0.000 0.867 153 T HN 0.426 nan 8.240 nan 0.000 0.454 154 E N 0.581 120.682 120.200 -0.165 0.000 2.274 154 E HA -0.027 4.323 4.350 -0.001 0.000 0.194 154 E C 1.854 178.359 176.600 -0.159 0.000 0.996 154 E CA 0.457 56.769 56.400 -0.148 0.000 0.840 154 E CB 0.111 29.718 29.700 -0.155 0.000 0.772 154 E HN 0.270 nan 8.360 nan 0.000 0.491 155 R N -0.224 120.133 120.500 -0.237 0.000 2.356 155 R HA 0.144 4.483 4.340 -0.001 0.000 0.234 155 R C 1.052 177.215 176.300 -0.228 0.000 0.929 155 R CA 0.632 56.509 56.100 -0.372 0.000 1.084 155 R CB 0.452 30.202 30.300 -0.917 0.000 1.105 155 R HN 0.246 nan 8.270 nan 0.000 0.515 156 G N 0.814 109.549 108.800 -0.109 0.000 2.159 156 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.256 156 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.256 156 G C 0.214 175.127 174.900 0.021 0.000 0.977 156 G CA 0.206 45.294 45.100 -0.019 0.000 0.652 156 G HN 0.187 nan 8.290 nan 0.000 0.531 157 V N 2.421 122.336 119.914 0.002 0.000 2.446 157 V HA 0.261 4.380 4.120 -0.001 0.000 0.276 157 V C 0.834 177.045 176.094 0.195 0.000 1.030 157 V CA -0.084 62.257 62.300 0.068 0.000 1.033 157 V CB 1.072 32.912 31.823 0.027 0.000 0.993 157 V HN 0.249 nan 8.190 nan 0.000 0.477 158 K N 4.521 125.024 120.400 0.173 0.000 2.174 158 K HA 0.508 4.827 4.320 -0.001 0.000 0.275 158 K C -0.933 175.771 176.600 0.173 0.000 1.015 158 K CA -0.258 56.141 56.287 0.186 0.000 0.933 158 K CB 1.280 33.933 32.500 0.255 0.000 1.025 158 K HN 0.383 nan 8.250 nan 0.000 0.463 159 F N 1.955 121.712 119.950 -0.322 0.000 2.495 159 F HA 0.451 4.978 4.527 -0.001 0.000 0.327 159 F C -0.371 175.082 175.800 -0.578 0.000 1.103 159 F CA -0.803 57.083 58.000 -0.190 0.000 0.949 159 F CB 0.979 39.853 39.000 -0.210 0.000 1.142 159 F HN 0.294 nan 8.300 nan 0.000 0.457 160 F N 0.641 120.813 119.950 0.371 0.000 2.556 160 F HA 0.441 4.967 4.527 -0.001 0.000 0.314 160 F C -0.552 175.443 175.800 0.325 0.000 1.106 160 F CA -1.139 56.996 58.000 0.226 0.000 0.911 160 F CB 2.107 41.181 39.000 0.124 0.000 1.190 160 F HN 0.351 nan 8.300 nan 0.000 0.448 161 Q N 4.122 124.131 119.800 0.349 0.000 2.368 161 Q HA 0.709 5.048 4.340 -0.001 0.000 0.256 161 Q C -0.967 175.134 176.000 0.167 0.000 0.980 161 Q CA -0.457 55.595 55.803 0.415 0.000 0.887 161 Q CB 1.300 30.251 28.738 0.354 0.000 1.221 161 Q HN 0.755 nan 8.270 nan 0.000 0.458 162 R N 1.138 121.693 120.500 0.093 0.000 2.634 162 R HA 0.444 4.783 4.340 -0.001 0.000 0.263 162 R C -1.596 174.670 176.300 -0.057 0.000 1.060 162 R CA -1.150 54.929 56.100 -0.035 0.000 0.898 162 R CB 0.968 31.169 30.300 -0.164 0.000 1.253 162 R HN 0.487 nan 8.270 nan 0.000 0.461 163 K N 2.234 122.588 120.400 -0.075 0.000 2.262 163 K HA 0.263 4.583 4.320 -0.001 0.000 0.282 163 K C -0.815 175.736 176.600 -0.083 0.000 1.066 163 K CA -0.568 55.665 56.287 -0.091 0.000 0.901 163 K CB 1.479 33.915 32.500 -0.107 0.000 1.089 163 K HN 0.457 nan 8.250 nan 0.000 0.476 164 V N 5.320 125.197 119.914 -0.063 0.000 2.470 164 V HA 0.024 4.144 4.120 -0.001 0.000 0.276 164 V C 0.892 176.935 176.094 -0.085 0.000 1.040 164 V CA -0.090 62.183 62.300 -0.045 0.000 1.008 164 V CB 1.180 33.016 31.823 0.022 0.000 0.990 164 V HN 0.894 nan 8.190 nan 0.000 0.477 165 E N 2.556 122.708 120.200 -0.080 0.000 2.318 165 E HA 0.069 4.419 4.350 -0.001 0.000 0.193 165 E C 0.680 177.208 176.600 -0.120 0.000 0.998 165 E CA 0.580 56.923 56.400 -0.094 0.000 0.859 165 E CB 0.613 30.271 29.700 -0.070 0.000 0.812 165 E HN 0.819 nan 8.360 nan 0.000 0.492 166 S N -1.409 114.221 115.700 -0.116 0.000 2.565 166 S HA 0.253 4.722 4.470 -0.001 0.000 0.274 166 S C 0.107 174.667 174.600 -0.067 0.000 1.144 166 S CA -0.728 57.386 58.200 -0.143 0.000 0.849 166 S CB -0.081 63.086 63.200 -0.054 0.000 1.103 166 S HN -0.146 nan 8.310 nan 0.000 0.455 167 F N 1.409 121.382 119.950 0.039 0.000 2.250 167 F HA 0.048 4.575 4.527 -0.001 0.000 0.301 167 F C 2.545 178.361 175.800 0.027 0.000 1.077 167 F CA 1.668 59.691 58.000 0.038 0.000 1.348 167 F CB -0.404 38.623 39.000 0.045 0.000 1.040 167 F HN 0.916 nan 8.300 nan 0.000 0.509 168 E N 0.832 121.143 120.200 0.186 0.000 2.072 168 E HA -0.248 4.101 4.350 -0.001 0.000 0.191 168 E C 2.212 178.859 176.600 0.078 0.000 0.985 168 E CA 1.327 57.793 56.400 0.111 0.000 0.801 168 E CB -0.201 29.545 29.700 0.075 0.000 0.750 168 E HN 0.646 nan 8.360 nan 0.000 0.452 169 E N 0.253 120.490 120.200 0.063 0.000 2.110 169 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 169 E C 2.031 178.672 176.600 0.068 0.000 0.988 169 E CA 1.537 57.964 56.400 0.045 0.000 0.804 169 E CB -0.091 29.621 29.700 0.020 0.000 0.745 169 E HN 0.174 nan 8.360 nan 0.000 0.458 170 V N 1.444 121.422 119.914 0.106 0.000 2.488 170 V HA -0.126 3.993 4.120 -0.001 0.000 0.246 170 V C 2.607 178.748 176.094 0.078 0.000 1.046 170 V CA 1.529 63.905 62.300 0.126 0.000 1.053 170 V CB -0.514 31.408 31.823 0.166 0.000 0.679 170 V HN 0.484 nan 8.190 nan 0.000 0.458 171 A N 0.124 122.989 122.820 0.075 0.000 1.898 171 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 171 A C 2.375 179.976 177.584 0.029 0.000 1.181 171 A CA 1.504 53.566 52.037 0.042 0.000 0.620 171 A CB -0.491 18.535 19.000 0.044 0.000 0.819 171 A HN 0.446 nan 8.150 nan 0.000 0.442 172 R N -0.269 120.252 120.500 0.035 0.000 2.152 172 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 172 R C 1.561 177.873 176.300 0.018 0.000 1.117 172 R CA 1.359 57.472 56.100 0.023 0.000 0.981 172 R CB -0.206 30.108 30.300 0.022 0.000 0.870 172 R HN 0.656 nan 8.270 nan 0.000 0.451 173 E N -0.786 119.430 120.200 0.027 0.000 2.482 173 E HA -0.003 4.346 4.350 -0.001 0.000 0.196 173 E C 0.630 177.237 176.600 0.011 0.000 1.047 173 E CA 0.442 56.855 56.400 0.021 0.000 0.869 173 E CB 0.465 30.190 29.700 0.042 0.000 0.836 173 E HN 0.534 nan 8.360 nan 0.000 0.520 174 G N 0.868 109.673 108.800 0.008 0.000 2.141 174 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.164 174 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.164 174 G C 0.177 175.070 174.900 -0.011 0.000 1.009 174 G CA -0.143 44.956 45.100 -0.002 0.000 0.677 174 G HN 0.383 nan 8.290 nan 0.000 0.508 175 A N 0.047 122.860 122.820 -0.013 0.000 2.440 175 A HA 0.580 4.899 4.320 -0.001 0.000 0.251 175 A C 1.103 178.671 177.584 -0.026 0.000 1.089 175 A CA 0.701 52.722 52.037 -0.028 0.000 0.779 175 A CB 0.381 19.358 19.000 -0.037 0.000 1.022 175 A HN 0.193 nan 8.150 nan 0.000 0.492 176 D N 0.620 121.003 120.400 -0.029 0.000 2.277 176 D HA 0.128 4.767 4.640 -0.001 0.000 0.209 176 D C -0.081 176.186 176.300 -0.054 0.000 0.970 176 D CA 1.215 55.190 54.000 -0.042 0.000 0.874 176 D CB 0.450 41.225 40.800 -0.042 0.000 0.982 176 D HN 0.256 nan 8.370 nan 0.000 0.504 177 V N 1.733 121.630 119.914 -0.029 0.000 2.733 177 V HA 0.356 4.476 4.120 -0.001 0.000 0.306 177 V C -0.418 175.658 176.094 -0.031 0.000 1.084 177 V CA -0.731 61.554 62.300 -0.025 0.000 0.905 177 V CB 2.794 34.651 31.823 0.057 0.000 1.010 177 V HN -0.100 nan 8.190 nan 0.000 0.424 178 I N 4.336 124.861 120.570 -0.075 0.000 2.339 178 I HA 0.465 4.634 4.170 -0.001 0.000 0.290 178 I C -0.545 175.519 176.117 -0.088 0.000 0.994 178 I CA -0.862 60.395 61.300 -0.073 0.000 1.191 178 I CB 1.936 39.889 38.000 -0.079 0.000 1.343 178 I HN 0.291 nan 8.210 nan 0.000 0.458 179 V N 6.239 126.128 119.914 -0.042 0.000 2.350 179 V HA 0.192 4.312 4.120 -0.001 0.000 0.276 179 V C 0.313 176.433 176.094 0.043 0.000 1.028 179 V CA -0.630 61.655 62.300 -0.026 0.000 0.860 179 V CB 1.188 32.993 31.823 -0.029 0.000 0.990 179 V HN 0.742 nan 8.190 nan 0.000 0.453 180 N N 4.353 123.105 118.700 0.087 0.000 2.500 180 N HA 0.210 4.950 4.740 -0.001 0.000 0.236 180 N C -0.588 175.104 175.510 0.304 0.000 1.022 180 N CA -0.414 52.793 53.050 0.262 0.000 0.935 180 N CB 0.790 39.543 38.487 0.443 0.000 1.147 180 N HN 0.706 nan 8.380 nan 0.000 0.512 181 C N 2.860 122.294 119.300 0.222 0.000 2.814 181 C HA 0.181 4.640 4.460 -0.001 0.000 0.242 181 C C 1.613 176.716 174.990 0.188 0.000 1.704 181 C CA -0.569 58.572 59.018 0.204 0.000 1.608 181 C CB -1.256 26.550 27.740 0.111 0.000 2.939 181 C HN 0.749 nan 8.230 nan 0.000 0.512 182 T N -2.115 112.565 114.554 0.210 0.000 3.107 182 T HA 0.402 4.751 4.350 -0.001 0.000 0.249 182 T C 1.448 176.307 174.700 0.264 0.000 1.096 182 T CA 0.750 62.969 62.100 0.198 0.000 1.012 182 T CB 0.274 69.226 68.868 0.141 0.000 0.977 182 T HN 0.933 nan 8.240 nan 0.000 0.527 183 G N 1.537 110.465 108.800 0.214 0.000 2.596 183 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.295 183 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.295 183 G C 0.919 175.823 174.900 0.005 0.000 1.240 183 G CA 0.237 45.435 45.100 0.163 0.000 0.985 183 G HN 0.597 nan 8.290 nan 0.000 0.555 184 V N 0.735 120.500 119.914 -0.247 0.000 2.867 184 V HA -0.002 4.117 4.120 -0.001 0.000 0.260 184 V C 1.804 177.710 176.094 -0.315 0.000 1.099 184 V CA 2.495 64.520 62.300 -0.458 0.000 1.122 184 V CB -0.413 30.892 31.823 -0.863 0.000 0.708 184 V HN 0.564 nan 8.190 nan 0.000 0.490 185 W N -1.107 120.249 121.300 0.094 0.000 3.330 185 W HA 0.393 5.052 4.660 -0.001 0.000 0.348 185 W C 1.986 178.456 176.519 -0.082 0.000 1.205 185 W CA 0.260 57.634 57.345 0.050 0.000 1.841 185 W CB -0.483 28.995 29.460 0.030 0.000 1.084 185 W HN 0.392 nan 8.180 nan 0.000 0.665 186 A N 0.750 123.542 122.820 -0.047 0.000 1.972 186 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 186 A C 2.344 179.827 177.584 -0.169 0.000 1.169 186 A CA 1.944 53.829 52.037 -0.254 0.000 0.635 186 A CB -1.033 17.396 19.000 -0.951 0.000 0.810 186 A HN 0.252 nan 8.150 nan 0.000 0.446 187 G N -0.674 108.065 108.800 -0.101 0.000 2.470 187 G HA2 0.062 4.021 3.960 -0.001 0.000 0.220 187 G HA3 0.062 4.021 3.960 -0.001 0.000 0.220 187 G C 1.462 176.331 174.900 -0.050 0.000 1.121 187 G CA 1.045 46.117 45.100 -0.045 0.000 0.766 187 G HN 0.783 nan 8.290 nan 0.000 0.553 188 A N -0.181 122.606 122.820 -0.056 0.000 2.168 188 A HA 0.357 4.676 4.320 -0.001 0.000 0.215 188 A C 2.146 179.648 177.584 -0.137 0.000 1.152 188 A CA 0.603 52.590 52.037 -0.082 0.000 0.716 188 A CB -0.097 18.865 19.000 -0.064 0.000 0.794 188 A HN 0.386 nan 8.150 nan 0.000 0.465 189 L N -2.316 118.794 121.223 -0.188 0.000 2.537 189 L HA 0.238 4.577 4.340 -0.001 0.000 0.224 189 L C 0.842 177.582 176.870 -0.217 0.000 1.065 189 L CA 0.272 54.875 54.840 -0.396 0.000 0.860 189 L CB 0.438 42.029 42.059 -0.779 0.000 1.086 189 L HN 0.525 nan 8.230 nan 0.000 0.482 190 Q N 0.955 120.737 119.800 -0.029 0.000 2.418 190 Q HA 0.182 4.522 4.340 -0.001 0.000 0.240 190 Q C -0.817 175.218 176.000 0.057 0.000 0.859 190 Q CA -0.609 55.254 55.803 0.101 0.000 0.916 190 Q CB 1.549 30.470 28.738 0.305 0.000 1.448 190 Q HN 0.242 nan 8.270 nan 0.000 0.439 191 R N 2.093 122.617 120.500 0.040 0.000 2.585 191 R HA 0.137 4.476 4.340 -0.001 0.000 0.275 191 R C -0.960 175.370 176.300 0.049 0.000 1.018 191 R CA 0.466 56.583 56.100 0.030 0.000 1.072 191 R CB 0.548 30.861 30.300 0.022 0.000 0.953 191 R HN 0.393 nan 8.270 nan 0.000 0.419 192 D N 4.396 124.828 120.400 0.053 0.000 2.328 192 D HA 0.205 4.844 4.640 -0.001 0.000 0.243 192 D C -1.910 174.438 176.300 0.079 0.000 1.324 192 D CA -2.133 51.915 54.000 0.081 0.000 0.966 192 D CB 1.768 42.647 40.800 0.133 0.000 1.324 192 D HN 0.476 nan 8.370 nan 0.000 0.549 193 P HA 0.016 nan 4.420 nan 0.000 0.233 193 P C 1.385 178.728 177.300 0.073 0.000 1.167 193 P CA 0.217 63.356 63.100 0.065 0.000 0.770 193 P CB 0.609 32.340 31.700 0.052 0.000 0.837 194 L N -1.440 119.831 121.223 0.080 0.000 2.509 194 L HA 0.095 4.435 4.340 -0.001 0.000 0.222 194 L C 1.098 178.027 176.870 0.099 0.000 1.123 194 L CA -0.143 54.747 54.840 0.083 0.000 0.856 194 L CB -0.188 41.916 42.059 0.075 0.000 0.985 194 L HN 0.008 nan 8.230 nan 0.000 0.456 195 L N 1.487 122.777 121.223 0.112 0.000 2.275 195 L HA 0.343 4.683 4.340 -0.001 0.000 0.288 195 L C -0.244 176.665 176.870 0.065 0.000 1.046 195 L CA 0.162 55.071 54.840 0.114 0.000 0.805 195 L CB 0.870 43.022 42.059 0.154 0.000 1.193 195 L HN 0.118 nan 8.230 nan 0.000 0.426 196 Q N 5.140 124.947 119.800 0.012 0.000 2.511 196 Q HA 0.647 4.986 4.340 -0.001 0.000 0.289 196 Q C -3.055 172.786 176.000 -0.264 0.000 1.021 196 Q CA -2.134 53.618 55.803 -0.085 0.000 0.785 196 Q CB 2.201 30.917 28.738 -0.037 0.000 1.472 196 Q HN 0.352 nan 8.270 nan 0.000 0.411 197 P HA 0.220 nan 4.420 nan 0.000 0.285 197 P C -0.448 176.559 177.300 -0.489 0.000 1.259 197 P CA -0.076 62.596 63.100 -0.714 0.000 0.794 197 P CB 1.110 31.901 31.700 -1.516 0.000 0.940 198 G N 3.288 111.852 108.800 -0.393 0.000 3.102 198 G HA2 0.214 4.173 3.960 -0.001 0.000 0.345 198 G HA3 0.214 4.173 3.960 -0.001 0.000 0.345 198 G C 0.038 174.631 174.900 -0.510 0.000 1.200 198 G CA -0.534 44.136 45.100 -0.718 0.000 1.163 198 G HN 0.413 nan 8.290 nan 0.000 0.465 199 R N 1.574 121.836 120.500 -0.396 0.000 2.522 199 R HA 0.370 4.709 4.340 -0.001 0.000 0.284 199 R C 0.332 176.512 176.300 -0.201 0.000 1.032 199 R CA 0.367 56.372 56.100 -0.159 0.000 1.049 199 R CB 0.501 30.782 30.300 -0.033 0.000 0.956 199 R HN 0.455 nan 8.270 nan 0.000 0.422 200 G N 2.402 111.098 108.800 -0.174 0.000 2.533 200 G HA2 0.344 4.304 3.960 -0.001 0.000 0.304 200 G HA3 0.344 4.304 3.960 -0.001 0.000 0.304 200 G C -1.669 173.173 174.900 -0.097 0.000 1.263 200 G CA -0.467 44.583 45.100 -0.085 0.000 0.964 200 G HN 0.567 nan 8.290 nan 0.000 0.479 201 Q N -0.525 119.253 119.800 -0.037 0.000 2.359 201 Q HA 0.662 5.001 4.340 -0.001 0.000 0.274 201 Q C -1.268 174.724 176.000 -0.013 0.000 1.074 201 Q CA -0.815 54.970 55.803 -0.029 0.000 0.810 201 Q CB 2.428 31.159 28.738 -0.011 0.000 1.342 201 Q HN 0.716 nan 8.270 nan 0.000 0.427 202 I N -0.985 119.584 120.570 -0.003 0.000 2.994 202 I HA 0.587 4.757 4.170 -0.001 0.000 0.306 202 I C -1.222 174.902 176.117 0.013 0.000 1.195 202 I CA -0.969 60.333 61.300 0.003 0.000 1.001 202 I CB 2.270 40.304 38.000 0.056 0.000 1.244 202 I HN 0.536 nan 8.210 nan 0.000 0.437 203 M N 3.004 122.611 119.600 0.011 0.000 2.436 203 M HA 0.545 5.024 4.480 -0.001 0.000 0.331 203 M C -0.893 175.435 176.300 0.048 0.000 1.135 203 M CA -0.641 54.678 55.300 0.030 0.000 0.987 203 M CB 2.175 34.791 32.600 0.028 0.000 1.687 203 M HN 0.494 nan 8.290 nan 0.000 0.445 204 K N 2.010 122.439 120.400 0.049 0.000 2.235 204 K HA 0.695 5.015 4.320 -0.001 0.000 0.266 204 K C -1.354 175.277 176.600 0.052 0.000 0.980 204 K CA -0.661 55.654 56.287 0.048 0.000 0.849 204 K CB 2.485 35.010 32.500 0.041 0.000 1.098 204 K HN 0.405 nan 8.250 nan 0.000 0.445 205 V N 1.912 121.855 119.914 0.048 0.000 2.823 205 V HA 0.115 4.234 4.120 -0.001 0.000 0.312 205 V C -1.234 174.860 176.094 0.000 0.000 1.072 205 V CA -0.792 61.542 62.300 0.057 0.000 0.937 205 V CB 2.343 34.237 31.823 0.118 0.000 1.013 205 V HN 0.727 nan 8.190 nan 0.000 0.430 206 D N 3.849 124.257 120.400 0.012 0.000 2.393 206 D HA 0.619 5.259 4.640 -0.001 0.000 0.232 206 D C 0.017 176.237 176.300 -0.133 0.000 1.192 206 D CA 0.306 54.289 54.000 -0.028 0.000 0.882 206 D CB 1.079 41.899 40.800 0.034 0.000 1.038 206 D HN 0.741 nan 8.370 nan 0.000 0.499 207 A N 5.037 127.642 122.820 -0.359 0.000 3.453 207 A HA 0.306 4.626 4.320 -0.001 0.000 0.262 207 A C -1.992 175.012 177.584 -0.967 0.000 1.026 207 A CA -0.730 50.680 52.037 -1.044 0.000 0.938 207 A CB 0.741 19.180 19.000 -0.935 0.000 1.246 207 A HN 0.429 nan 8.150 nan 0.000 0.546 208 P HA -0.103 nan 4.420 nan 0.000 0.234 208 P C 0.876 178.135 177.300 -0.068 0.000 1.167 208 P CA 0.667 63.666 63.100 -0.169 0.000 0.763 208 P CB -0.390 31.302 31.700 -0.013 0.000 0.835 209 W N -1.258 120.054 121.300 0.020 0.000 3.180 209 W HA 0.286 4.946 4.660 -0.001 0.000 0.254 209 W C 0.509 177.043 176.519 0.026 0.000 1.318 209 W CA -0.346 57.010 57.345 0.018 0.000 1.608 209 W CB -1.053 28.421 29.460 0.023 0.000 1.124 209 W HN -0.296 nan 8.180 nan 0.000 0.694 210 M N 2.732 122.133 119.600 -0.332 0.000 2.077 210 M HA 0.193 4.673 4.480 -0.001 0.000 0.348 210 M C 0.434 176.683 176.300 -0.085 0.000 1.252 210 M CA 0.184 55.379 55.300 -0.175 0.000 1.096 210 M CB 1.225 33.648 32.600 -0.296 0.000 1.568 210 M HN -0.058 nan 8.290 nan 0.000 0.456 211 K N 1.290 121.645 120.400 -0.075 0.000 2.355 211 K HA 0.227 4.547 4.320 -0.001 0.000 0.198 211 K C 0.302 176.725 176.600 -0.296 0.000 1.039 211 K CA 0.449 56.618 56.287 -0.197 0.000 1.075 211 K CB 0.634 32.968 32.500 -0.278 0.000 0.870 211 K HN 0.613 nan 8.250 nan 0.000 0.540 212 H N 0.126 119.261 119.070 0.109 0.000 2.731 212 H HA 0.279 4.834 4.556 -0.001 0.000 0.368 212 H C -0.262 175.131 175.328 0.109 0.000 1.168 212 H CA -1.102 54.974 56.048 0.046 0.000 1.181 212 H CB 1.297 31.113 29.762 0.089 0.000 1.743 212 H HN -0.109 nan 8.280 nan 0.000 0.547 213 F N 0.182 120.241 119.950 0.181 0.000 2.377 213 F HA 0.657 5.184 4.527 -0.001 0.000 0.328 213 F C -0.485 175.400 175.800 0.142 0.000 1.094 213 F CA -1.006 57.060 58.000 0.110 0.000 1.093 213 F CB 0.608 39.621 39.000 0.021 0.000 1.214 213 F HN 0.250 nan 8.300 nan 0.000 0.518 214 I N 4.319 125.103 120.570 0.357 0.000 2.500 214 I HA 0.303 4.473 4.170 -0.001 0.000 0.286 214 I C -1.263 174.922 176.117 0.114 0.000 1.063 214 I CA -0.553 60.840 61.300 0.156 0.000 1.062 214 I CB 1.814 39.817 38.000 0.006 0.000 1.223 214 I HN 0.547 nan 8.210 nan 0.000 0.435 215 L N 5.576 126.834 121.223 0.059 0.000 2.313 215 L HA 0.565 4.905 4.340 -0.001 0.000 0.283 215 L C 0.315 176.952 176.870 -0.389 0.000 1.013 215 L CA -0.568 54.218 54.840 -0.090 0.000 0.816 215 L CB 2.061 44.103 42.059 -0.028 0.000 1.236 215 L HN 0.608 nan 8.230 nan 0.000 0.419 216 T N -1.723 112.543 114.554 -0.480 0.000 2.929 216 T HA 0.491 4.840 4.350 -0.001 0.000 0.284 216 T C -0.336 173.948 174.700 -0.694 0.000 1.014 216 T CA -0.674 61.031 62.100 -0.658 0.000 1.051 216 T CB 1.407 69.956 68.868 -0.531 0.000 1.028 216 T HN 0.465 nan 8.240 nan 0.000 0.485 217 H N 1.639 120.490 119.070 -0.365 0.000 2.609 217 H HA 0.479 5.034 4.556 -0.001 0.000 0.344 217 H C -1.284 174.110 175.328 0.109 0.000 1.040 217 H CA -0.662 55.297 56.048 -0.148 0.000 1.216 217 H CB 2.026 31.644 29.762 -0.239 0.000 1.529 217 H HN 0.685 nan 8.280 nan 0.000 0.519 218 D N 4.492 125.019 120.400 0.213 0.000 2.479 218 D HA 0.146 4.785 4.640 -0.001 0.000 0.246 218 D C -1.842 174.544 176.300 0.144 0.000 1.336 218 D CA -2.032 52.113 54.000 0.242 0.000 0.967 218 D CB 2.313 43.243 40.800 0.217 0.000 1.275 218 D HN 0.176 nan 8.370 nan 0.000 0.577 219 P HA -0.137 nan 4.420 nan 0.000 0.218 219 P C 0.969 178.295 177.300 0.044 0.000 1.148 219 P CA 0.879 64.023 63.100 0.074 0.000 0.822 219 P CB 0.699 32.439 31.700 0.067 0.000 0.784 220 E N -0.130 120.097 120.200 0.046 0.000 2.106 220 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 220 E C 2.198 178.820 176.600 0.037 0.000 0.984 220 E CA 0.943 57.360 56.400 0.029 0.000 0.806 220 E CB -0.127 29.582 29.700 0.014 0.000 0.750 220 E HN 0.361 nan 8.360 nan 0.000 0.458 221 R N -0.152 120.377 120.500 0.049 0.000 2.128 221 R HA 0.146 4.486 4.340 -0.001 0.000 0.211 221 R C 1.186 177.508 176.300 0.037 0.000 1.067 221 R CA 0.861 56.993 56.100 0.054 0.000 1.010 221 R CB 0.218 30.558 30.300 0.068 0.000 0.922 221 R HN 0.174 nan 8.270 nan 0.000 0.457 222 G N 1.540 110.343 108.800 0.005 0.000 2.661 222 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.685 222 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.685 222 G C -0.421 174.386 174.900 -0.156 0.000 1.298 222 G CA -0.445 44.611 45.100 -0.073 0.000 0.855 222 G HN 0.236 nan 8.290 nan 0.000 0.560 223 I N 0.629 121.001 120.570 -0.331 0.000 2.996 223 I HA 0.164 4.333 4.170 -0.001 0.000 0.311 223 I C 1.498 177.328 176.117 -0.479 0.000 1.219 223 I CA 1.706 62.653 61.300 -0.589 0.000 1.452 223 I CB -0.339 37.081 38.000 -0.966 0.000 1.319 223 I HN 1.168 nan 8.210 nan 0.000 0.564 224 Y N 2.260 122.494 120.300 -0.110 0.000 4.705 224 Y HA -0.338 4.212 4.550 -0.001 0.000 0.226 224 Y C 1.184 177.201 175.900 0.195 0.000 1.039 224 Y CA 0.886 59.042 58.100 0.093 0.000 1.968 224 Y CB -1.867 36.692 38.460 0.165 0.000 1.614 224 Y HN 0.769 nan 8.280 nan 0.000 0.619 225 N N 0.489 119.300 118.700 0.185 0.000 2.235 225 N HA 0.160 4.899 4.740 -0.001 0.000 0.231 225 N C -0.407 175.165 175.510 0.103 0.000 1.177 225 N CA 0.535 53.694 53.050 0.181 0.000 0.874 225 N CB 0.547 39.140 38.487 0.176 0.000 1.097 225 N HN 0.315 nan 8.380 nan 0.000 0.518 226 S N -1.249 114.499 115.700 0.080 0.000 2.599 226 S HA 0.687 5.156 4.470 -0.001 0.000 0.287 226 S C -3.013 171.593 174.600 0.010 0.000 1.105 226 S CA -1.464 56.762 58.200 0.043 0.000 0.899 226 S CB 1.860 65.083 63.200 0.039 0.000 1.100 226 S HN -0.141 nan 8.310 nan 0.000 0.482 227 P HA 0.203 nan 4.420 nan 0.000 0.261 227 P C -1.173 176.104 177.300 -0.038 0.000 1.173 227 P CA 0.397 63.445 63.100 -0.088 0.000 0.760 227 P CB -0.352 31.326 31.700 -0.037 0.000 0.783 228 Y N 1.657 121.931 120.300 -0.043 0.000 2.553 228 Y HA 0.809 5.359 4.550 -0.001 0.000 0.347 228 Y C -1.146 174.752 175.900 -0.004 0.000 1.019 228 Y CA -1.753 56.323 58.100 -0.040 0.000 1.032 228 Y CB 1.228 39.666 38.460 -0.037 0.000 1.284 228 Y HN 0.130 nan 8.280 nan 0.000 0.466 229 I N 4.129 124.858 120.570 0.266 0.000 2.512 229 I HA 0.458 4.627 4.170 -0.001 0.000 0.287 229 I C -1.269 174.991 176.117 0.238 0.000 1.069 229 I CA -0.687 60.727 61.300 0.190 0.000 1.056 229 I CB 2.057 40.123 38.000 0.110 0.000 1.229 229 I HN 0.610 nan 8.210 nan 0.000 0.429 230 I N 7.501 128.198 120.570 0.213 0.000 2.493 230 I HA 0.326 4.495 4.170 -0.001 0.000 0.279 230 I C -2.559 173.648 176.117 0.150 0.000 1.045 230 I CA -1.805 59.603 61.300 0.182 0.000 1.106 230 I CB 1.952 40.008 38.000 0.094 0.000 1.216 230 I HN 0.176 nan 8.210 nan 0.000 0.459 231 P HA 0.168 nan 4.420 nan 0.000 0.271 231 P C 0.161 177.583 177.300 0.204 0.000 1.216 231 P CA 0.090 63.260 63.100 0.117 0.000 0.771 231 P CB 1.028 32.780 31.700 0.087 0.000 0.864 232 G N 0.632 109.526 108.800 0.157 0.000 3.107 232 G HA2 0.414 4.373 3.960 -0.001 0.000 0.232 232 G HA3 0.414 4.373 3.960 -0.001 0.000 0.232 232 G C 0.895 175.816 174.900 0.034 0.000 1.339 232 G CA -0.115 45.131 45.100 0.244 0.000 1.033 232 G HN 0.404 nan 8.290 nan 0.000 0.567 233 T N -2.250 112.309 114.554 0.009 0.000 2.809 233 T HA -0.024 4.325 4.350 -0.001 0.000 0.260 233 T C 1.557 176.207 174.700 -0.084 0.000 1.039 233 T CA 1.224 63.235 62.100 -0.149 0.000 1.141 233 T CB 0.005 68.820 68.868 -0.088 0.000 0.869 233 T HN 0.277 nan 8.240 nan 0.000 0.437 234 Q N 0.341 120.127 119.800 -0.024 0.000 2.247 234 Q HA 0.406 4.746 4.340 -0.001 0.000 0.211 234 Q C -0.035 175.954 176.000 -0.017 0.000 0.861 234 Q CA 0.266 56.057 55.803 -0.020 0.000 0.949 234 Q CB 1.329 30.067 28.738 -0.000 0.000 1.115 234 Q HN 0.477 nan 8.270 nan 0.000 0.507 235 T N -0.492 114.052 114.554 -0.016 0.000 2.927 235 T HA 0.253 4.603 4.350 -0.001 0.000 0.350 235 T C -1.553 173.143 174.700 -0.007 0.000 1.746 235 T CA -0.450 61.642 62.100 -0.013 0.000 1.081 235 T CB 1.731 70.606 68.868 0.012 0.000 1.551 235 T HN -0.222 nan 8.240 nan 0.000 0.489 236 V N 2.988 122.887 119.914 -0.025 0.000 2.394 236 V HA 0.452 4.571 4.120 -0.001 0.000 0.282 236 V C 0.522 176.637 176.094 0.035 0.000 1.031 236 V CA -0.457 61.837 62.300 -0.009 0.000 0.881 236 V CB 1.659 33.434 31.823 -0.081 0.000 0.982 236 V HN 1.007 nan 8.190 nan 0.000 0.451 237 T N 6.889 121.487 114.554 0.074 0.000 2.761 237 T HA 0.463 4.812 4.350 -0.001 0.000 0.296 237 T C -0.368 174.395 174.700 0.104 0.000 0.934 237 T CA -0.191 61.971 62.100 0.102 0.000 1.091 237 T CB 0.416 69.372 68.868 0.147 0.000 0.896 237 T HN 0.192 nan 8.240 nan 0.000 0.515 238 L N 3.754 125.007 121.223 0.049 0.000 2.287 238 L HA 0.751 5.091 4.340 -0.001 0.000 0.287 238 L C 0.686 177.461 176.870 -0.158 0.000 1.022 238 L CA 0.151 54.971 54.840 -0.033 0.000 0.814 238 L CB 1.202 43.259 42.059 -0.003 0.000 1.217 238 L HN 0.859 nan 8.230 nan 0.000 0.420 239 G N 0.559 109.046 108.800 -0.522 0.000 2.921 239 G HA2 0.631 4.590 3.960 -0.001 0.000 0.291 239 G HA3 0.631 4.590 3.960 -0.001 0.000 0.291 239 G C -0.251 173.983 174.900 -1.110 0.000 1.370 239 G CA -0.222 44.326 45.100 -0.920 0.000 0.847 239 G HN 0.838 nan 8.290 nan 0.000 0.532 240 G N -0.982 107.336 108.800 -0.802 0.000 2.334 240 G HA2 0.153 4.112 3.960 -0.001 0.000 0.222 240 G HA3 0.153 4.112 3.960 -0.001 0.000 0.222 240 G C -0.565 174.326 174.900 -0.015 0.000 1.077 240 G CA -0.345 44.585 45.100 -0.284 0.000 0.861 240 G HN 0.649 nan 8.290 nan 0.000 0.508 241 I N 0.854 121.462 120.570 0.062 0.000 2.447 241 I HA 0.603 4.773 4.170 -0.001 0.000 0.287 241 I C -1.164 175.090 176.117 0.227 0.000 1.023 241 I CA -1.378 59.992 61.300 0.116 0.000 1.083 241 I CB 1.394 39.420 38.000 0.043 0.000 1.245 241 I HN 0.136 nan 8.210 nan 0.000 0.434 242 F N 6.319 126.325 119.950 0.094 0.000 2.612 242 F HA 0.456 4.982 4.527 -0.001 0.000 0.332 242 F C -0.704 175.141 175.800 0.075 0.000 1.167 242 F CA -0.185 57.882 58.000 0.111 0.000 0.970 242 F CB 1.296 40.412 39.000 0.194 0.000 1.234 242 F HN 0.421 nan 8.300 nan 0.000 0.453 243 Q N 6.687 126.220 119.800 -0.445 0.000 2.616 243 Q HA 0.314 4.653 4.340 -0.001 0.000 0.250 243 Q C -1.224 174.547 176.000 -0.383 0.000 0.991 243 Q CA -0.962 54.691 55.803 -0.250 0.000 0.707 243 Q CB 2.233 30.911 28.738 -0.100 0.000 1.247 243 Q HN 0.663 nan 8.270 nan 0.000 0.491 244 L N 1.505 122.537 121.223 -0.317 0.000 2.499 244 L HA 0.258 4.598 4.340 -0.001 0.000 0.273 244 L C 1.191 177.969 176.870 -0.154 0.000 1.195 244 L CA 2.005 56.705 54.840 -0.233 0.000 0.882 244 L CB 0.308 42.397 42.059 0.051 0.000 1.133 244 L HN 0.860 nan 8.230 nan 0.000 0.483 245 G N 2.696 111.360 108.800 -0.227 0.000 2.199 245 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.254 245 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.254 245 G C 0.408 175.183 174.900 -0.209 0.000 0.982 245 G CA 0.245 45.237 45.100 -0.180 0.000 0.632 245 G HN 0.792 nan 8.290 nan 0.000 0.529 246 N N 0.051 118.610 118.700 -0.234 0.000 2.411 246 N HA 0.367 5.107 4.740 -0.001 0.000 0.259 246 N C 0.254 175.660 175.510 -0.173 0.000 1.103 246 N CA -0.689 52.300 53.050 -0.102 0.000 0.954 246 N CB 0.221 38.690 38.487 -0.028 0.000 1.085 246 N HN 0.335 nan 8.380 nan 0.000 0.485 247 W N 1.836 123.090 121.300 -0.077 0.000 3.223 247 W HA 0.265 4.924 4.660 -0.002 0.000 0.389 247 W C 0.827 177.386 176.519 0.068 0.000 1.118 247 W CA -0.468 56.718 57.345 -0.264 0.000 1.902 247 W CB 0.366 29.669 29.460 -0.262 0.000 1.094 247 W HN 0.385 nan 8.180 nan 0.000 0.666 248 S N 1.745 117.680 115.700 0.391 0.000 2.422 248 S HA 0.053 4.522 4.470 -0.001 0.000 0.283 248 S C 0.197 175.051 174.600 0.423 0.000 1.163 248 S CA -0.275 58.134 58.200 0.350 0.000 1.054 248 S CB 0.288 63.607 63.200 0.198 0.000 0.967 248 S HN 0.240 nan 8.310 nan 0.000 0.499 249 E N 4.990 125.449 120.200 0.432 0.000 2.127 249 E HA 0.353 4.702 4.350 -0.001 0.000 0.262 249 E C -1.148 175.531 176.600 0.132 0.000 1.144 249 E CA -0.325 56.228 56.400 0.254 0.000 1.144 249 E CB 0.132 30.051 29.700 0.364 0.000 1.297 249 E HN 0.547 nan 8.360 nan 0.000 0.469 250 L N 2.707 123.982 121.223 0.087 0.000 2.565 250 L HA 0.366 4.705 4.340 -0.001 0.000 0.261 250 L C -1.544 175.348 176.870 0.036 0.000 0.932 250 L CA -0.732 54.143 54.840 0.059 0.000 0.878 250 L CB 1.734 43.837 42.059 0.073 0.000 1.333 250 L HN 0.063 nan 8.230 nan 0.000 0.409 251 N N 2.924 121.638 118.700 0.024 0.000 2.447 251 N HA 0.105 4.844 4.740 -0.001 0.000 0.263 251 N C -0.659 174.869 175.510 0.030 0.000 1.226 251 N CA 0.301 53.366 53.050 0.025 0.000 0.906 251 N CB 0.313 38.817 38.487 0.028 0.000 1.060 251 N HN 0.678 nan 8.380 nan 0.000 0.468 252 N N 2.358 121.083 118.700 0.040 0.000 2.408 252 N HA 0.200 4.940 4.740 -0.001 0.000 0.280 252 N C 1.202 176.745 175.510 0.055 0.000 1.002 252 N CA -0.586 52.489 53.050 0.042 0.000 0.907 252 N CB 0.768 39.283 38.487 0.046 0.000 1.161 252 N HN 0.315 nan 8.380 nan 0.000 0.488 253 I N 2.267 122.852 120.570 0.024 0.000 2.151 253 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 253 I C 1.753 177.912 176.117 0.070 0.000 1.080 253 I CA 1.600 62.904 61.300 0.006 0.000 1.339 253 I CB -0.571 37.408 38.000 -0.035 0.000 1.039 253 I HN 0.738 nan 8.210 nan 0.000 0.409 254 Q N 0.247 120.084 119.800 0.062 0.000 2.096 254 Q HA -0.218 4.122 4.340 -0.001 0.000 0.204 254 Q C 1.809 177.868 176.000 0.099 0.000 0.982 254 Q CA 1.633 57.481 55.803 0.075 0.000 0.850 254 Q CB -0.737 28.035 28.738 0.057 0.000 0.901 254 Q HN 0.536 nan 8.270 nan 0.000 0.422 255 D N -0.198 120.258 120.400 0.093 0.000 2.117 255 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 255 D C 1.887 178.257 176.300 0.116 0.000 0.982 255 D CA 1.326 55.377 54.000 0.085 0.000 0.828 255 D CB -0.486 40.350 40.800 0.060 0.000 0.967 255 D HN 0.511 nan 8.370 nan 0.000 0.464 256 H N 1.056 120.147 119.070 0.035 0.000 2.289 256 H HA -0.143 4.412 4.556 -0.001 0.000 0.294 256 H C 1.722 177.112 175.328 0.103 0.000 1.095 256 H CA 2.193 58.270 56.048 0.049 0.000 1.256 256 H CB 0.125 29.893 29.762 0.010 0.000 1.359 256 H HN -0.036 nan 8.280 nan 0.000 0.487 257 N N -0.395 118.500 118.700 0.326 0.000 2.120 257 N HA -0.121 4.619 4.740 -0.001 0.000 0.188 257 N C 1.929 177.552 175.510 0.188 0.000 1.024 257 N CA 1.746 54.972 53.050 0.292 0.000 0.852 257 N CB -0.699 37.918 38.487 0.217 0.000 1.003 257 N HN 0.456 nan 8.380 nan 0.000 0.424 258 T N 1.728 116.356 114.554 0.123 0.000 2.720 258 T HA -0.022 4.328 4.350 -0.001 0.000 0.268 258 T C 2.124 176.847 174.700 0.039 0.000 1.037 258 T CA 0.783 62.928 62.100 0.074 0.000 1.144 258 T CB -0.150 68.751 68.868 0.056 0.000 0.864 258 T HN 0.177 nan 8.240 nan 0.000 0.444 259 I N -0.192 120.391 120.570 0.022 0.000 2.163 259 I HA -0.127 4.042 4.170 -0.001 0.000 0.240 259 I C 2.480 178.595 176.117 -0.004 0.000 1.081 259 I CA 1.162 62.441 61.300 -0.035 0.000 1.353 259 I CB -0.341 37.620 38.000 -0.066 0.000 1.054 259 I HN 0.421 nan 8.210 nan 0.000 0.407 260 W N 2.266 123.462 121.300 -0.174 0.000 2.318 260 W HA -0.249 4.410 4.660 -0.001 0.000 0.313 260 W C 2.073 178.561 176.519 -0.052 0.000 1.221 260 W CA 1.894 59.150 57.345 -0.148 0.000 1.266 260 W CB -0.045 29.292 29.460 -0.205 0.000 1.150 260 W HN 0.204 nan 8.180 nan 0.000 0.496 261 E N -0.848 119.349 120.200 -0.006 0.000 2.230 261 E HA -0.031 4.319 4.350 -0.001 0.000 0.192 261 E C 2.401 178.945 176.600 -0.093 0.000 0.987 261 E CA 0.822 57.176 56.400 -0.077 0.000 0.841 261 E CB -0.517 29.218 29.700 0.058 0.000 0.783 261 E HN 0.299 nan 8.360 nan 0.000 0.481 262 G N 0.363 109.126 108.800 -0.062 0.000 2.394 262 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 262 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 262 G C 1.622 176.477 174.900 -0.074 0.000 1.165 262 G CA 0.580 45.655 45.100 -0.040 0.000 0.784 262 G HN 0.298 nan 8.290 nan 0.000 0.535 263 C N -0.114 119.102 119.300 -0.140 0.000 2.457 263 C HA 0.011 4.470 4.460 -0.001 0.000 0.278 263 C C 3.027 177.895 174.990 -0.203 0.000 1.309 263 C CA 0.389 59.315 59.018 -0.155 0.000 1.735 263 C CB -1.098 26.539 27.740 -0.172 0.000 1.992 263 C HN 0.558 nan 8.230 nan 0.000 0.493 264 C N -0.004 119.082 119.300 -0.357 0.000 2.432 264 C HA -0.062 4.398 4.460 -0.001 0.000 0.280 264 C C 2.954 177.845 174.990 -0.166 0.000 1.353 264 C CA 0.812 59.615 59.018 -0.360 0.000 1.766 264 C CB -1.401 26.011 27.740 -0.546 0.000 1.924 264 C HN 0.576 nan 8.230 nan 0.000 0.509 265 R N 0.257 120.691 120.500 -0.109 0.000 2.062 265 R HA 0.007 4.347 4.340 -0.001 0.000 0.226 265 R C 2.263 178.581 176.300 0.029 0.000 1.125 265 R CA 0.957 57.042 56.100 -0.025 0.000 0.966 265 R CB -0.511 29.791 30.300 0.003 0.000 0.861 265 R HN 0.477 nan 8.270 nan 0.000 0.433 266 L N 0.475 121.722 121.223 0.040 0.000 2.042 266 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 266 L C 0.184 177.130 176.870 0.126 0.000 1.076 266 L CA 1.473 56.379 54.840 0.110 0.000 0.749 266 L CB 0.026 42.116 42.059 0.052 0.000 0.893 266 L HN 0.180 nan 8.230 nan 0.000 0.432 267 E N -1.514 118.715 120.200 0.050 0.000 2.528 267 E HA 0.196 4.546 4.350 -0.001 0.000 0.277 267 E C -2.091 174.519 176.600 0.016 0.000 0.980 267 E CA -1.480 54.955 56.400 0.059 0.000 0.796 267 E CB 1.469 31.231 29.700 0.104 0.000 1.427 267 E HN -0.122 nan 8.360 nan 0.000 0.394 268 P HA -0.175 nan 4.420 nan 0.000 0.220 268 P C 1.112 178.424 177.300 0.020 0.000 1.144 268 P CA 1.563 64.656 63.100 -0.013 0.000 0.800 268 P CB 0.082 31.775 31.700 -0.012 0.000 0.772 269 T N -3.644 110.960 114.554 0.084 0.000 2.929 269 T HA -0.108 4.242 4.350 -0.001 0.000 0.271 269 T C 1.608 176.490 174.700 0.303 0.000 1.085 269 T CA 0.728 62.925 62.100 0.162 0.000 1.125 269 T CB -0.986 68.052 68.868 0.284 0.000 0.874 269 T HN -0.099 nan 8.240 nan 0.000 0.494 270 L N 1.017 122.350 121.223 0.184 0.000 2.191 270 L HA 0.129 4.468 4.340 -0.001 0.000 0.212 270 L C 2.591 179.505 176.870 0.074 0.000 1.103 270 L CA 1.279 56.179 54.840 0.100 0.000 0.769 270 L CB -0.775 41.187 42.059 -0.161 0.000 0.908 270 L HN 0.283 nan 8.230 nan 0.000 0.438 271 K N -0.212 120.203 120.400 0.026 0.000 2.127 271 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 271 K C 0.891 177.692 176.600 0.335 0.000 1.047 271 K CA 1.468 57.836 56.287 0.134 0.000 0.927 271 K CB -0.170 32.387 32.500 0.095 0.000 0.716 271 K HN 0.431 nan 8.250 nan 0.000 0.450 272 N N 0.070 118.933 118.700 0.272 0.000 2.251 272 N HA 0.090 4.829 4.740 -0.001 0.000 0.217 272 N C -0.645 175.065 175.510 0.333 0.000 1.124 272 N CA 0.005 53.212 53.050 0.262 0.000 0.843 272 N CB 0.925 39.502 38.487 0.150 0.000 1.024 272 N HN 0.056 nan 8.380 nan 0.000 0.501 273 A N 1.117 124.195 122.820 0.430 0.000 2.409 273 A HA 0.215 4.534 4.320 -0.001 0.000 0.262 273 A C 0.673 178.438 177.584 0.302 0.000 1.113 273 A CA -0.352 51.919 52.037 0.389 0.000 0.790 273 A CB 0.701 19.889 19.000 0.313 0.000 1.046 273 A HN 0.150 nan 8.150 nan 0.000 0.496 274 R N 2.219 122.840 120.500 0.201 0.000 2.491 274 R HA 0.290 4.630 4.340 -0.001 0.000 0.283 274 R C -0.645 175.709 176.300 0.090 0.000 1.072 274 R CA -0.070 56.102 56.100 0.121 0.000 1.048 274 R CB 0.276 30.633 30.300 0.094 0.000 0.983 274 R HN 0.718 nan 8.270 nan 0.000 0.450 275 I N 5.641 126.232 120.570 0.035 0.000 2.371 275 I HA 0.040 4.210 4.170 -0.001 0.000 0.290 275 I C 1.103 177.233 176.117 0.021 0.000 1.028 275 I CA -0.011 61.300 61.300 0.019 0.000 1.345 275 I CB 1.259 39.230 38.000 -0.048 0.000 1.407 275 I HN 0.666 nan 8.210 nan 0.000 0.501 276 I N 4.153 124.742 120.570 0.031 0.000 3.039 276 I HA 0.289 4.458 4.170 -0.001 0.000 0.270 276 I C 1.086 177.217 176.117 0.023 0.000 1.150 276 I CA 0.305 61.621 61.300 0.026 0.000 1.448 276 I CB 0.380 38.396 38.000 0.027 0.000 1.197 276 I HN 0.709 nan 8.210 nan 0.000 0.450 277 G N -0.112 108.705 108.800 0.029 0.000 2.559 277 G HA2 0.541 4.501 3.960 -0.001 0.000 0.291 277 G HA3 0.541 4.501 3.960 -0.001 0.000 0.291 277 G C -1.689 173.234 174.900 0.039 0.000 1.424 277 G CA -0.360 44.758 45.100 0.030 0.000 0.786 277 G HN -0.076 nan 8.290 nan 0.000 0.485 278 E N -0.154 120.069 120.200 0.037 0.000 2.321 278 E HA 0.483 4.832 4.350 -0.001 0.000 0.281 278 E C -1.095 175.522 176.600 0.027 0.000 0.910 278 E CA -0.785 55.642 56.400 0.044 0.000 0.770 278 E CB 2.500 32.244 29.700 0.073 0.000 1.225 278 E HN 0.357 nan 8.360 nan 0.000 0.417 279 R N 1.084 121.594 120.500 0.016 0.000 2.668 279 R HA 0.502 4.841 4.340 -0.001 0.000 0.272 279 R C -0.941 175.338 176.300 -0.036 0.000 1.019 279 R CA -0.659 55.438 56.100 -0.005 0.000 0.894 279 R CB 2.351 32.651 30.300 -0.000 0.000 1.228 279 R HN 0.457 nan 8.270 nan 0.000 0.460 280 T N 0.121 114.629 114.554 -0.076 0.000 2.925 280 T HA 0.803 5.152 4.350 -0.001 0.000 0.285 280 T C -0.052 174.476 174.700 -0.286 0.000 1.021 280 T CA -0.600 61.399 62.100 -0.168 0.000 1.042 280 T CB 2.030 70.794 68.868 -0.173 0.000 1.037 280 T HN 0.712 nan 8.240 nan 0.000 0.481 281 G N 0.455 108.991 108.800 -0.439 0.000 2.649 281 G HA2 0.616 4.576 3.960 -0.001 0.000 0.290 281 G HA3 0.616 4.576 3.960 -0.001 0.000 0.290 281 G C -2.039 172.403 174.900 -0.763 0.000 1.426 281 G CA -0.720 44.046 45.100 -0.556 0.000 0.794 281 G HN 0.473 nan 8.290 nan 0.000 0.483 282 F N 1.082 120.947 119.950 -0.143 0.000 2.325 282 F HA 0.504 5.031 4.527 -0.001 0.000 0.369 282 F C 0.976 176.589 175.800 -0.310 0.000 1.095 282 F CA -0.934 56.876 58.000 -0.318 0.000 1.082 282 F CB 1.543 40.236 39.000 -0.512 0.000 1.289 282 F HN 0.096 nan 8.300 nan 0.000 0.462 283 R N 4.103 124.542 120.500 -0.102 0.000 2.484 283 R HA 0.133 4.472 4.340 -0.001 0.000 0.293 283 R C -2.319 173.914 176.300 -0.111 0.000 1.023 283 R CA -1.341 54.705 56.100 -0.090 0.000 1.037 283 R CB 0.046 30.330 30.300 -0.027 0.000 0.951 283 R HN 0.235 nan 8.270 nan 0.000 0.418 284 P HA 0.038 nan 4.420 nan 0.000 0.260 284 P C -0.407 176.905 177.300 0.019 0.000 1.651 284 P CA -0.069 62.990 63.100 -0.068 0.000 1.139 284 P CB 0.428 32.129 31.700 0.000 0.000 1.756 285 V N 4.919 124.855 119.914 0.036 0.000 2.637 285 V HA 0.272 4.391 4.120 -0.001 0.000 0.296 285 V C 0.947 177.119 176.094 0.130 0.000 1.046 285 V CA 0.315 62.704 62.300 0.148 0.000 1.066 285 V CB 0.197 32.171 31.823 0.251 0.000 0.968 285 V HN 0.500 nan 8.190 nan 0.000 0.483 286 R N 3.658 124.249 120.500 0.152 0.000 2.664 286 R HA 0.333 4.672 4.340 -0.001 0.000 0.266 286 R C -2.263 174.116 176.300 0.133 0.000 1.046 286 R CA -1.129 55.045 56.100 0.124 0.000 0.885 286 R CB 2.208 32.564 30.300 0.095 0.000 1.254 286 R HN 0.400 nan 8.270 nan 0.000 0.465 287 P HA -0.069 nan 4.420 nan 0.000 0.218 287 P C -0.597 176.753 177.300 0.083 0.000 1.149 287 P CA 1.123 64.286 63.100 0.105 0.000 0.817 287 P CB 0.388 32.133 31.700 0.074 0.000 0.785 288 Q N -1.490 118.341 119.800 0.052 0.000 2.456 288 Q HA 0.426 4.765 4.340 -0.001 0.000 0.283 288 Q C -0.533 175.455 176.000 -0.021 0.000 1.084 288 Q CA -0.995 54.823 55.803 0.026 0.000 0.801 288 Q CB 2.240 30.981 28.738 0.005 0.000 1.434 288 Q HN -0.057 nan 8.270 nan 0.000 0.419 289 I N 1.365 121.914 120.570 -0.035 0.000 2.634 289 I HA 0.089 4.258 4.170 -0.001 0.000 0.284 289 I C 0.501 176.509 176.117 -0.182 0.000 1.124 289 I CA 0.284 61.467 61.300 -0.195 0.000 1.417 289 I CB 0.355 38.206 38.000 -0.248 0.000 1.396 289 I HN 0.263 nan 8.210 nan 0.000 0.571 290 R N 6.097 126.375 120.500 -0.371 0.000 2.230 290 R HA 0.359 4.698 4.340 -0.001 0.000 0.337 290 R C -1.434 174.705 176.300 -0.267 0.000 1.063 290 R CA -0.691 55.182 56.100 -0.379 0.000 0.935 290 R CB 0.415 30.263 30.300 -0.754 0.000 1.121 290 R HN 0.372 nan 8.270 nan 0.000 0.486 291 L N 5.704 126.877 121.223 -0.084 0.000 2.401 291 L HA 0.379 4.719 4.340 -0.001 0.000 0.263 291 L C -1.141 175.748 176.870 0.032 0.000 1.004 291 L CA -0.102 54.719 54.840 -0.032 0.000 0.881 291 L CB 0.843 42.859 42.059 -0.072 0.000 1.219 291 L HN 0.768 nan 8.230 nan 0.000 0.441 292 E N 3.226 123.454 120.200 0.047 0.000 2.429 292 E HA 0.509 4.858 4.350 -0.001 0.000 0.280 292 E C -1.326 175.303 176.600 0.048 0.000 1.068 292 E CA -1.127 55.308 56.400 0.058 0.000 0.837 292 E CB 1.379 31.120 29.700 0.068 0.000 1.357 292 E HN 0.379 nan 8.360 nan 0.000 0.455 293 R N 0.301 120.812 120.500 0.018 0.000 2.549 293 R HA 0.522 4.862 4.340 -0.001 0.000 0.267 293 R C -0.415 175.880 176.300 -0.007 0.000 1.045 293 R CA -0.611 55.470 56.100 -0.032 0.000 1.115 293 R CB 1.118 31.393 30.300 -0.043 0.000 1.121 293 R HN 0.621 nan 8.270 nan 0.000 0.543 294 E N 1.182 121.339 120.200 -0.071 0.000 2.388 294 E HA 0.035 4.384 4.350 -0.001 0.000 0.289 294 E C -1.528 175.016 176.600 -0.093 0.000 0.944 294 E CA -0.617 55.760 56.400 -0.039 0.000 0.792 294 E CB 1.532 31.262 29.700 0.049 0.000 1.239 294 E HN 0.464 nan 8.360 nan 0.000 0.412 295 Q N 4.304 124.070 119.800 -0.057 0.000 2.303 295 Q HA 0.338 4.677 4.340 -0.001 0.000 0.257 295 Q C -0.081 175.891 176.000 -0.047 0.000 0.941 295 Q CA -0.773 54.991 55.803 -0.066 0.000 0.931 295 Q CB 1.598 30.306 28.738 -0.051 0.000 1.215 295 Q HN 0.391 nan 8.270 nan 0.000 0.437 296 L N 2.963 124.148 121.223 -0.065 0.000 2.397 296 L HA 0.152 4.491 4.340 -0.001 0.000 0.271 296 L C 1.447 178.311 176.870 -0.011 0.000 1.148 296 L CA 0.264 55.088 54.840 -0.027 0.000 0.825 296 L CB 1.117 43.158 42.059 -0.030 0.000 1.117 296 L HN 0.691 nan 8.230 nan 0.000 0.456 297 R N 1.523 122.029 120.500 0.010 0.000 2.052 297 R HA -0.051 4.289 4.340 -0.001 0.000 0.226 297 R C 0.378 176.683 176.300 0.009 0.000 1.145 297 R CA 1.051 57.155 56.100 0.008 0.000 0.952 297 R CB -0.456 29.853 30.300 0.015 0.000 0.847 297 R HN 0.870 nan 8.270 nan 0.000 0.431 298 T N -0.739 113.828 114.554 0.021 0.000 2.129 298 T HA -0.021 4.328 4.350 -0.001 0.000 0.666 298 T C 0.623 175.330 174.700 0.012 0.000 0.984 298 T CA 0.704 62.818 62.100 0.023 0.000 3.790 298 T CB -1.709 67.180 68.868 0.036 0.000 1.250 298 T HN 0.792 nan 8.240 nan 0.000 0.264 299 G N 4.863 113.669 108.800 0.010 0.000 2.584 299 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.229 299 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.229 299 G C -1.133 173.768 174.900 0.001 0.000 1.320 299 G CA -0.243 44.860 45.100 0.005 0.000 0.891 299 G HN 0.838 nan 8.290 nan 0.000 0.573 300 P HA 0.162 nan 4.420 nan 0.000 0.233 300 P C 0.713 178.008 177.300 -0.009 0.000 1.167 300 P CA 1.598 64.695 63.100 -0.005 0.000 0.770 300 P CB -0.048 31.649 31.700 -0.005 0.000 0.837 301 S N -0.722 114.972 115.700 -0.009 0.000 2.482 301 S HA 0.399 4.868 4.470 -0.001 0.000 0.303 301 S C -0.328 174.263 174.600 -0.016 0.000 1.091 301 S CA -0.924 57.267 58.200 -0.015 0.000 1.057 301 S CB 1.259 64.450 63.200 -0.015 0.000 1.031 301 S HN -0.075 nan 8.310 nan 0.000 0.485 302 N N 1.346 120.032 118.700 -0.024 0.000 2.479 302 N HA 0.356 5.096 4.740 -0.001 0.000 0.285 302 N C -0.824 174.661 175.510 -0.041 0.000 1.075 302 N CA -0.315 52.718 53.050 -0.029 0.000 0.967 302 N CB 1.266 39.734 38.487 -0.031 0.000 1.137 302 N HN 0.571 nan 8.380 nan 0.000 0.472 303 T N 1.635 116.162 114.554 -0.046 0.000 2.794 303 T HA 0.180 4.529 4.350 -0.001 0.000 0.280 303 T C -0.216 174.425 174.700 -0.098 0.000 0.987 303 T CA -0.658 61.403 62.100 -0.064 0.000 0.993 303 T CB 1.427 70.266 68.868 -0.050 0.000 0.939 303 T HN 0.282 nan 8.240 nan 0.000 0.449 304 E N 2.199 122.332 120.200 -0.111 0.000 2.259 304 E HA 0.385 4.734 4.350 -0.001 0.000 0.281 304 E C -0.688 175.804 176.600 -0.180 0.000 1.027 304 E CA -0.280 56.037 56.400 -0.138 0.000 0.838 304 E CB 1.661 31.277 29.700 -0.140 0.000 1.066 304 E HN 0.271 nan 8.360 nan 0.000 0.401 305 V N 4.933 124.700 119.914 -0.244 0.000 2.487 305 V HA 0.394 4.513 4.120 -0.001 0.000 0.298 305 V C 0.080 175.957 176.094 -0.362 0.000 1.028 305 V CA -0.684 61.383 62.300 -0.389 0.000 0.860 305 V CB 1.566 32.993 31.823 -0.661 0.000 0.991 305 V HN 0.496 nan 8.190 nan 0.000 0.427 306 I N 4.312 124.712 120.570 -0.284 0.000 2.328 306 I HA 0.414 4.584 4.170 -0.001 0.000 0.287 306 I C -0.239 175.768 176.117 -0.182 0.000 1.012 306 I CA -0.452 60.739 61.300 -0.180 0.000 1.195 306 I CB 0.773 38.740 38.000 -0.055 0.000 1.350 306 I HN 0.641 nan 8.210 nan 0.000 0.464 307 H N 4.734 123.813 119.070 0.014 0.000 2.548 307 H HA 0.294 4.849 4.556 -0.001 0.000 0.331 307 H C -0.044 175.317 175.328 0.055 0.000 1.093 307 H CA -0.174 55.932 56.048 0.097 0.000 1.367 307 H CB 0.802 30.620 29.762 0.092 0.000 1.455 307 H HN 0.424 nan 8.280 nan 0.000 0.519 308 N N 3.097 121.974 118.700 0.294 0.000 2.710 308 N HA 0.101 4.840 4.740 -0.001 0.000 0.244 308 N C -1.971 173.791 175.510 0.420 0.000 1.321 308 N CA -0.601 52.577 53.050 0.213 0.000 0.758 308 N CB 0.145 38.715 38.487 0.138 0.000 1.284 308 N HN 0.571 nan 8.380 nan 0.000 0.530 309 Y N -1.024 119.433 120.300 0.262 0.000 2.689 309 Y HA 0.702 5.252 4.550 -0.001 0.000 0.333 309 Y C 0.482 176.435 175.900 0.088 0.000 1.208 309 Y CA -0.891 57.377 58.100 0.280 0.000 1.055 309 Y CB 0.787 39.369 38.460 0.202 0.000 1.304 309 Y HN 0.272 nan 8.280 nan 0.000 0.455 310 G N 1.293 110.346 108.800 0.423 0.000 2.356 310 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.233 310 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.233 310 G C -0.700 174.165 174.900 -0.060 0.000 1.105 310 G CA 0.151 45.356 45.100 0.175 0.000 0.861 310 G HN 1.065 nan 8.290 nan 0.000 0.493 311 H N -0.214 118.794 119.070 -0.102 0.000 2.519 311 H HA 0.451 5.006 4.556 -0.001 0.000 0.289 311 H C 2.077 177.005 175.328 -0.666 0.000 1.040 311 H CA 1.016 56.847 56.048 -0.361 0.000 1.165 311 H CB 0.329 29.948 29.762 -0.237 0.000 1.462 311 H HN 1.283 nan 8.280 nan 0.000 0.555 312 G N 0.742 109.407 108.800 -0.226 0.000 2.651 312 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.315 312 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.315 312 G C 1.321 176.148 174.900 -0.122 0.000 1.258 312 G CA 0.299 45.343 45.100 -0.095 0.000 1.002 312 G HN 0.593 nan 8.290 nan 0.000 0.551 313 G N -0.629 108.165 108.800 -0.011 0.000 3.609 313 G HA2 0.527 4.486 3.960 -0.001 0.000 0.280 313 G HA3 0.527 4.486 3.960 -0.001 0.000 0.280 313 G C 0.354 175.307 174.900 0.088 0.000 1.155 313 G CA 1.068 46.048 45.100 -0.200 0.000 0.876 313 G HN 1.476 nan 8.290 nan 0.000 0.535 314 Y N -3.514 116.822 120.300 0.061 0.000 2.750 314 Y HA 0.448 4.998 4.550 -0.001 0.000 0.247 314 Y C 1.400 177.323 175.900 0.039 0.000 1.098 314 Y CA -0.928 57.175 58.100 0.005 0.000 1.120 314 Y CB 0.030 38.465 38.460 -0.042 0.000 1.210 314 Y HN -0.074 nan 8.280 nan 0.000 0.601 315 G N 1.426 110.200 108.800 -0.042 0.000 2.402 315 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.216 315 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.216 315 G C 1.291 176.265 174.900 0.125 0.000 1.162 315 G CA 1.161 46.265 45.100 0.006 0.000 0.777 315 G HN 0.434 nan 8.290 nan 0.000 0.539 316 L N 0.574 121.858 121.223 0.102 0.000 2.056 316 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 316 L C 3.165 180.224 176.870 0.316 0.000 1.078 316 L CA 1.542 56.491 54.840 0.182 0.000 0.749 316 L CB -0.639 41.447 42.059 0.046 0.000 0.901 316 L HN 0.136 nan 8.230 nan 0.000 0.433 317 T N -0.541 114.096 114.554 0.137 0.000 2.849 317 T HA -0.195 4.155 4.350 -0.001 0.000 0.270 317 T C 1.732 176.534 174.700 0.170 0.000 1.066 317 T CA 1.511 63.594 62.100 -0.029 0.000 1.130 317 T CB -0.040 68.570 68.868 -0.430 0.000 0.864 317 T HN 0.276 nan 8.240 nan 0.000 0.481 318 I N 0.134 120.865 120.570 0.269 0.000 4.288 318 I HA 0.049 4.218 4.170 -0.001 0.000 0.331 318 I C 2.356 178.618 176.117 0.241 0.000 1.322 318 I CA -0.067 61.424 61.300 0.319 0.000 1.149 318 I CB 0.148 38.417 38.000 0.449 0.000 1.112 318 I HN 0.344 nan 8.210 nan 0.000 0.403 319 H N 0.261 119.476 119.070 0.241 0.000 2.390 319 H HA -0.312 4.243 4.556 -0.001 0.000 0.298 319 H C 1.918 177.373 175.328 0.213 0.000 1.106 319 H CA 1.837 57.990 56.048 0.176 0.000 1.297 319 H CB -0.992 28.890 29.762 0.201 0.000 1.375 319 H HN 0.596 nan 8.280 nan 0.000 0.509 320 W N 2.665 123.509 121.300 -0.760 0.000 2.409 320 W HA -0.048 4.612 4.660 -0.000 0.000 0.299 320 W C 2.505 178.880 176.519 -0.240 0.000 1.203 320 W CA 1.371 58.435 57.345 -0.468 0.000 1.298 320 W CB -0.280 28.884 29.460 -0.494 0.000 1.127 320 W HN 0.360 nan 8.180 nan 0.000 0.528 321 G N 0.168 108.906 108.800 -0.104 0.000 2.422 321 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 321 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 321 G C 1.422 175.942 174.900 -0.635 0.000 1.146 321 G CA 1.338 46.337 45.100 -0.167 0.000 0.769 321 G HN 0.325 nan 8.290 nan 0.000 0.547 322 C N 0.817 119.758 119.300 -0.599 0.000 2.440 322 C HA 0.243 4.703 4.460 -0.001 0.000 0.278 322 C C 3.507 178.194 174.990 -0.504 0.000 1.295 322 C CA 0.679 59.240 59.018 -0.762 0.000 1.738 322 C CB -0.843 26.712 27.740 -0.308 0.000 1.987 322 C HN 0.558 nan 8.230 nan 0.000 0.492 323 A N 0.190 122.766 122.820 -0.407 0.000 1.969 323 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 323 A C 2.053 179.350 177.584 -0.478 0.000 1.169 323 A CA 1.342 53.147 52.037 -0.387 0.000 0.635 323 A CB -0.457 18.306 19.000 -0.395 0.000 0.810 323 A HN 0.615 nan 8.150 nan 0.000 0.445 324 L N -1.140 119.721 121.223 -0.603 0.000 2.179 324 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 324 L C 2.526 179.240 176.870 -0.260 0.000 1.096 324 L CA 1.343 55.903 54.840 -0.467 0.000 0.779 324 L CB -0.240 41.523 42.059 -0.493 0.000 0.922 324 L HN 0.452 nan 8.230 nan 0.000 0.443 325 E N 0.840 120.853 120.200 -0.311 0.000 2.072 325 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 325 E C 2.159 178.679 176.600 -0.134 0.000 0.985 325 E CA 1.466 57.751 56.400 -0.190 0.000 0.801 325 E CB -0.111 29.378 29.700 -0.351 0.000 0.750 325 E HN 0.318 nan 8.360 nan 0.000 0.452 326 A N 0.805 123.508 122.820 -0.194 0.000 1.978 326 A HA -0.089 4.231 4.320 -0.001 0.000 0.220 326 A C 2.418 179.986 177.584 -0.026 0.000 1.170 326 A CA 2.105 54.079 52.037 -0.104 0.000 0.636 326 A CB -0.970 17.957 19.000 -0.122 0.000 0.810 326 A HN 0.407 nan 8.150 nan 0.000 0.448 327 A N -0.101 122.694 122.820 -0.041 0.000 1.968 327 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 327 A C 2.081 179.799 177.584 0.223 0.000 1.169 327 A CA 1.501 53.597 52.037 0.099 0.000 0.638 327 A CB -0.307 18.710 19.000 0.029 0.000 0.812 327 A HN 0.557 nan 8.150 nan 0.000 0.446 328 K N -0.100 120.368 120.400 0.112 0.000 2.103 328 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 328 K C 1.776 178.430 176.600 0.090 0.000 1.052 328 K CA 1.097 57.459 56.287 0.126 0.000 0.945 328 K CB -0.426 32.120 32.500 0.077 0.000 0.722 328 K HN 0.441 nan 8.250 nan 0.000 0.443 329 L N 0.262 121.521 121.223 0.060 0.000 2.131 329 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 329 L C 2.439 179.312 176.870 0.006 0.000 1.092 329 L CA 1.102 55.957 54.840 0.025 0.000 0.759 329 L CB -0.395 41.672 42.059 0.015 0.000 0.903 329 L HN 0.083 nan 8.230 nan 0.000 0.435 330 F N 0.668 120.537 119.950 -0.135 0.000 2.206 330 F HA -0.049 4.478 4.527 -0.001 0.000 0.298 330 F C 2.217 177.786 175.800 -0.384 0.000 1.090 330 F CA 1.367 59.218 58.000 -0.248 0.000 1.323 330 F CB -0.351 38.487 39.000 -0.270 0.000 1.028 330 F HN -0.044 nan 8.300 nan 0.000 0.492 331 G N -0.108 108.567 108.800 -0.209 0.000 2.422 331 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 331 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 331 G C 1.761 176.553 174.900 -0.180 0.000 1.140 331 G CA 0.448 45.381 45.100 -0.278 0.000 0.775 331 G HN 0.279 nan 8.290 nan 0.000 0.545 332 R N -0.287 120.141 120.500 -0.121 0.000 2.092 332 R HA 0.155 4.494 4.340 -0.001 0.000 0.231 332 R C 2.512 178.709 176.300 -0.170 0.000 1.119 332 R CA 0.701 56.739 56.100 -0.104 0.000 0.970 332 R CB -0.282 29.983 30.300 -0.057 0.000 0.864 332 R HN 0.365 nan 8.270 nan 0.000 0.440 333 I N 0.628 121.043 120.570 -0.257 0.000 2.208 333 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 333 I C 2.009 177.921 176.117 -0.342 0.000 1.097 333 I CA 1.301 62.416 61.300 -0.308 0.000 1.363 333 I CB -0.200 37.548 38.000 -0.419 0.000 1.051 333 I HN 0.194 nan 8.210 nan 0.000 0.413 334 L N 0.006 120.961 121.223 -0.447 0.000 2.056 334 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 334 L C 2.470 179.218 176.870 -0.203 0.000 1.078 334 L CA 1.092 55.712 54.840 -0.368 0.000 0.749 334 L CB -0.618 41.193 42.059 -0.414 0.000 0.901 334 L HN 0.216 nan 8.230 nan 0.000 0.433 335 E N 0.201 120.305 120.200 -0.160 0.000 2.338 335 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 335 E C 1.917 178.465 176.600 -0.087 0.000 1.007 335 E CA 0.782 57.127 56.400 -0.093 0.000 0.849 335 E CB 0.014 29.678 29.700 -0.060 0.000 0.774 335 E HN 0.538 nan 8.360 nan 0.000 0.506 336 E N 0.191 120.324 120.200 -0.110 0.000 2.122 336 E HA -0.004 4.345 4.350 -0.001 0.000 0.190 336 E C 1.529 178.074 176.600 -0.091 0.000 0.977 336 E CA 0.440 56.784 56.400 -0.093 0.000 0.820 336 E CB 0.135 29.775 29.700 -0.100 0.000 0.770 336 E HN 0.059 nan 8.360 nan 0.000 0.462 337 K N 0.824 121.154 120.400 -0.117 0.000 2.525 337 K HA 0.008 4.328 4.320 -0.001 0.000 0.192 337 K C -0.172 176.379 176.600 -0.082 0.000 1.029 337 K CA 0.225 56.450 56.287 -0.104 0.000 1.029 337 K CB 0.109 32.529 32.500 -0.134 0.000 0.814 337 K HN -0.029 nan 8.250 nan 0.000 0.503 338 K N 0.546 120.900 120.400 -0.077 0.000 3.156 338 K HA -0.174 4.145 4.320 -0.001 0.000 0.266 338 K C -0.283 176.283 176.600 -0.055 0.000 0.966 338 K CA 0.043 56.296 56.287 -0.057 0.000 0.719 338 K CB -0.909 31.565 32.500 -0.043 0.000 1.333 338 K HN 0.031 nan 8.250 nan 0.000 0.468 339 L N -0.209 120.970 121.223 -0.074 0.000 2.848 339 L HA 0.257 4.596 4.340 -0.001 0.000 0.240 339 L C 0.253 177.096 176.870 -0.045 0.000 1.232 339 L CA 0.472 55.273 54.840 -0.065 0.000 1.031 339 L CB 0.872 42.874 42.059 -0.095 0.000 1.338 339 L HN 0.372 nan 8.230 nan 0.000 0.509 340 S N 0.000 115.680 115.700 -0.033 0.000 2.498 340 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 340 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 340 S CB 0.000 63.208 63.200 0.013 0.000 0.593 340 S HN 0.000 nan 8.310 nan 0.000 0.517