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 1j2t_1_F DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.017 0.000 0.988 3 K CA 0.000 56.293 56.287 0.009 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 S N 1.555 117.282 115.700 0.044 0.000 2.558 4 S HA 0.033 4.502 4.470 -0.000 0.000 0.287 4 S C 1.038 175.646 174.600 0.012 0.000 1.321 4 S CA 0.193 58.436 58.200 0.072 0.000 1.048 4 S CB 0.464 63.751 63.200 0.146 0.000 0.844 4 S HN 0.673 nan 8.310 nan 0.000 0.512 5 V N 2.737 122.600 119.914 -0.085 0.000 3.647 5 V HA 0.458 4.577 4.120 -0.000 0.000 0.279 5 V C 0.013 175.939 176.094 -0.280 0.000 1.314 5 V CA -0.078 62.098 62.300 -0.206 0.000 1.125 5 V CB -1.018 30.618 31.823 -0.311 0.000 0.907 5 V HN 0.631 nan 8.190 nan 0.000 0.434 6 F N 0.059 120.030 119.950 0.035 0.000 2.411 6 F HA 0.479 5.005 4.527 -0.000 0.000 0.355 6 F C 1.514 177.344 175.800 0.051 0.000 1.117 6 F CA -0.164 57.860 58.000 0.040 0.000 1.139 6 F CB 1.774 40.791 39.000 0.028 0.000 1.120 6 F HN -0.188 nan 8.300 nan 0.000 0.493 7 V N 3.489 123.540 119.914 0.228 0.000 2.324 7 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 7 V C 2.331 178.492 176.094 0.112 0.000 1.060 7 V CA 2.428 64.827 62.300 0.166 0.000 1.042 7 V CB -1.072 30.826 31.823 0.125 0.000 0.650 7 V HN 1.068 nan 8.190 nan 0.000 0.450 8 G N -0.875 108.001 108.800 0.127 0.000 2.470 8 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 8 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 8 G C 1.304 176.244 174.900 0.066 0.000 1.121 8 G CA 0.575 45.715 45.100 0.066 0.000 0.766 8 G HN 0.612 nan 8.290 nan 0.000 0.553 9 E N -0.531 119.738 120.200 0.114 0.000 2.474 9 E HA 0.249 4.598 4.350 -0.000 0.000 0.195 9 E C 0.270 176.921 176.600 0.086 0.000 1.039 9 E CA -0.324 56.133 56.400 0.095 0.000 0.881 9 E CB 0.328 30.106 29.700 0.130 0.000 0.970 9 E HN 0.335 nan 8.360 nan 0.000 0.486 10 L N 0.957 122.235 121.223 0.091 0.000 2.352 10 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 10 L C 0.863 177.775 176.870 0.069 0.000 1.034 10 L CA -0.848 54.041 54.840 0.082 0.000 0.806 10 L CB 1.377 43.508 42.059 0.121 0.000 1.244 10 L HN -0.013 nan 8.230 nan 0.000 0.447 11 T N -3.278 111.302 114.554 0.044 0.000 2.849 11 T HA 0.051 4.401 4.350 -0.000 0.000 0.284 11 T C 1.199 175.951 174.700 0.087 0.000 1.004 11 T CA -0.652 61.468 62.100 0.034 0.000 1.021 11 T CB 0.886 69.712 68.868 -0.071 0.000 1.013 11 T HN 0.819 nan 8.240 nan 0.000 0.527 12 W N 0.984 122.294 121.300 0.017 0.000 2.392 12 W HA -0.025 4.634 4.660 -0.001 0.000 0.279 12 W C 1.014 177.576 176.519 0.070 0.000 1.225 12 W CA 0.496 57.858 57.345 0.027 0.000 1.233 12 W CB -0.710 28.741 29.460 -0.014 0.000 1.122 12 W HN 0.475 nan 8.180 nan 0.000 0.561 13 K N 1.413 121.447 120.400 -0.609 0.000 2.057 13 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 13 K C 1.836 178.310 176.600 -0.210 0.000 1.050 13 K CA 1.728 57.643 56.287 -0.621 0.000 0.935 13 K CB -0.587 31.466 32.500 -0.745 0.000 0.715 13 K HN 0.362 nan 8.250 nan 0.000 0.439 14 E N -0.216 119.912 120.200 -0.120 0.000 2.077 14 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 14 E C 1.985 178.602 176.600 0.029 0.000 0.989 14 E CA 1.106 57.483 56.400 -0.039 0.000 0.800 14 E CB -0.267 29.426 29.700 -0.011 0.000 0.746 14 E HN 0.295 nan 8.360 nan 0.000 0.452 15 Y N 1.872 122.160 120.300 -0.021 0.000 2.145 15 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 15 Y C 2.307 178.213 175.900 0.010 0.000 1.145 15 Y CA 1.995 60.099 58.100 0.007 0.000 1.148 15 Y CB -0.047 38.430 38.460 0.029 0.000 0.981 15 Y HN -0.015 nan 8.280 nan 0.000 0.507 16 E N 0.160 120.419 120.200 0.098 0.000 2.070 16 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 16 E C 2.266 178.819 176.600 -0.078 0.000 1.004 16 E CA 1.363 57.781 56.400 0.031 0.000 0.805 16 E CB -0.391 29.415 29.700 0.177 0.000 0.744 16 E HN 0.579 nan 8.360 nan 0.000 0.451 17 A N 1.244 124.019 122.820 -0.074 0.000 1.902 17 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 17 A C 2.169 179.688 177.584 -0.108 0.000 1.181 17 A CA 1.273 53.261 52.037 -0.082 0.000 0.623 17 A CB -0.418 18.536 19.000 -0.077 0.000 0.818 17 A HN 0.130 nan 8.150 nan 0.000 0.443 18 R N -0.465 119.948 120.500 -0.145 0.000 2.092 18 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 18 R C 2.070 178.244 176.300 -0.210 0.000 1.119 18 R CA 1.407 57.408 56.100 -0.164 0.000 0.970 18 R CB -1.212 28.990 30.300 -0.163 0.000 0.864 18 R HN 0.438 nan 8.270 nan 0.000 0.440 19 V N 1.163 120.892 119.914 -0.308 0.000 2.548 19 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 19 V C 2.443 178.450 176.094 -0.144 0.000 1.055 19 V CA 1.534 63.675 62.300 -0.265 0.000 1.065 19 V CB -0.748 30.880 31.823 -0.326 0.000 0.681 19 V HN 0.272 nan 8.190 nan 0.000 0.462 20 A N 0.256 123.008 122.820 -0.112 0.000 2.019 20 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 20 A C 2.380 179.927 177.584 -0.062 0.000 1.164 20 A CA 1.639 53.637 52.037 -0.064 0.000 0.644 20 A CB -0.590 18.383 19.000 -0.045 0.000 0.805 20 A HN 0.569 nan 8.150 nan 0.000 0.449 21 A N -1.675 121.099 122.820 -0.076 0.000 2.131 21 A HA 0.255 4.575 4.320 -0.000 0.000 0.220 21 A C 2.207 179.753 177.584 -0.063 0.000 1.158 21 A CA 1.688 53.686 52.037 -0.066 0.000 0.665 21 A CB -0.982 17.975 19.000 -0.072 0.000 0.795 21 A HN 1.901 nan 8.150 nan 0.000 0.460 22 G N -0.448 108.308 108.800 -0.074 0.000 2.225 22 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 22 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 22 G C 0.316 175.164 174.900 -0.086 0.000 0.988 22 G CA 0.963 46.022 45.100 -0.070 0.000 0.625 22 G HN 1.023 nan 8.290 nan 0.000 0.527 23 D N -0.526 119.817 120.400 -0.095 0.000 2.599 23 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 23 D C 0.679 176.889 176.300 -0.150 0.000 1.313 23 D CA 0.056 53.992 54.000 -0.107 0.000 0.815 23 D CB -0.818 39.944 40.800 -0.064 0.000 1.077 23 D HN 0.391 nan 8.370 nan 0.000 0.492 24 C N 1.199 120.397 119.300 -0.169 0.000 2.648 24 C HA 0.360 4.819 4.460 -0.000 0.000 0.415 24 C C 0.382 175.222 174.990 -0.251 0.000 1.366 24 C CA -0.167 58.741 59.018 -0.182 0.000 1.756 24 C CB -0.464 27.165 27.740 -0.185 0.000 2.549 24 C HN 0.198 nan 8.230 nan 0.000 0.597 25 V N 8.563 128.343 119.914 -0.223 0.000 2.394 25 V HA 0.382 4.501 4.120 -0.000 0.000 0.282 25 V C 0.238 176.240 176.094 -0.154 0.000 1.031 25 V CA -0.201 61.932 62.300 -0.279 0.000 0.881 25 V CB 1.232 32.939 31.823 -0.193 0.000 0.982 25 V HN 0.712 nan 8.190 nan 0.000 0.451 26 L N 5.897 127.036 121.223 -0.140 0.000 2.325 26 L HA 0.663 5.002 4.340 -0.000 0.000 0.278 26 L C -0.277 176.598 176.870 0.009 0.000 1.023 26 L CA -0.416 54.413 54.840 -0.017 0.000 0.811 26 L CB 1.731 43.824 42.059 0.056 0.000 1.249 26 L HN 0.495 nan 8.230 nan 0.000 0.431 27 M N 4.416 124.039 119.600 0.038 0.000 2.321 27 M HA 0.444 4.924 4.480 -0.000 0.000 0.315 27 M C -1.331 175.018 176.300 0.082 0.000 1.052 27 M CA -0.642 54.690 55.300 0.052 0.000 0.936 27 M CB 2.732 35.344 32.600 0.021 0.000 1.639 27 M HN 0.287 nan 8.290 nan 0.000 0.433 28 L N 5.770 127.050 121.223 0.096 0.000 2.342 28 L HA 0.651 4.991 4.340 -0.000 0.000 0.276 28 L C -2.682 174.255 176.870 0.112 0.000 0.997 28 L CA -1.523 53.383 54.840 0.109 0.000 0.838 28 L CB 1.479 43.605 42.059 0.112 0.000 1.224 28 L HN 0.298 nan 8.230 nan 0.000 0.416 29 P HA 0.256 nan 4.420 nan 0.000 0.276 29 P C -1.264 176.116 177.300 0.133 0.000 1.230 29 P CA -0.142 63.033 63.100 0.127 0.000 0.776 29 P CB 1.219 32.994 31.700 0.125 0.000 0.888 30 V N 3.355 123.365 119.914 0.160 0.000 2.409 30 V HA 0.642 4.761 4.120 -0.000 0.000 0.290 30 V C 0.728 176.953 176.094 0.217 0.000 1.017 30 V CA -0.174 62.229 62.300 0.172 0.000 0.841 30 V CB 1.194 33.121 31.823 0.175 0.000 1.003 30 V HN 0.777 nan 8.190 nan 0.000 0.426 31 G N 2.919 111.821 108.800 0.171 0.000 3.175 31 G HA2 0.982 4.942 3.960 -0.000 0.000 0.153 31 G HA3 0.982 4.942 3.960 -0.000 0.000 0.153 31 G C -0.536 174.413 174.900 0.081 0.000 1.216 31 G CA -0.143 45.059 45.100 0.171 0.000 0.943 31 G HN 1.257 nan 8.290 nan 0.000 0.611 32 A N -1.888 120.907 122.820 -0.042 0.000 2.567 32 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 32 A C -2.217 175.268 177.584 -0.165 0.000 1.048 32 A CA -0.468 51.452 52.037 -0.195 0.000 0.661 32 A CB 1.309 19.918 19.000 -0.652 0.000 1.288 32 A HN 1.435 nan 8.150 nan 0.000 0.424 33 L N 1.026 122.148 121.223 -0.168 0.000 2.294 33 L HA 0.809 5.149 4.340 -0.000 0.000 0.283 33 L C -0.238 176.619 176.870 -0.021 0.000 1.015 33 L CA 0.281 55.053 54.840 -0.113 0.000 0.831 33 L CB 0.815 42.778 42.059 -0.159 0.000 1.217 33 L HN 0.806 nan 8.230 nan 0.000 0.420 34 E N 2.568 122.803 120.200 0.058 0.000 2.352 34 E HA 0.320 4.670 4.350 -0.000 0.000 0.280 34 E C -1.379 175.316 176.600 0.159 0.000 0.930 34 E CA -0.832 55.617 56.400 0.081 0.000 0.765 34 E CB 1.476 31.214 29.700 0.064 0.000 1.219 34 E HN 0.659 nan 8.360 nan 0.000 0.434 35 Q N 2.102 121.922 119.800 0.033 0.000 2.304 35 Q HA 0.049 4.388 4.340 -0.000 0.000 0.301 35 Q C -0.963 175.008 176.000 -0.047 0.000 1.063 35 Q CA 0.958 56.757 55.803 -0.007 0.000 0.947 35 Q CB 0.319 28.954 28.738 -0.171 0.000 1.201 35 Q HN 0.515 nan 8.270 nan 0.000 0.389 36 H N 2.023 121.051 119.070 -0.070 0.000 2.674 36 H HA 0.485 5.041 4.556 -0.000 0.000 0.235 36 H C 0.243 175.465 175.328 -0.177 0.000 1.330 36 H CA 0.395 56.327 56.048 -0.193 0.000 1.052 36 H CB 0.669 30.307 29.762 -0.207 0.000 1.954 36 H HN 1.118 nan 8.280 nan 0.000 0.566 37 G N -0.403 108.400 108.800 0.005 0.000 2.741 37 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.222 37 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.222 37 G C 0.438 175.504 174.900 0.276 0.000 1.364 37 G CA -0.064 45.133 45.100 0.163 0.000 0.866 37 G HN 0.639 nan 8.290 nan 0.000 0.555 38 H N 0.320 119.501 119.070 0.185 0.000 2.535 38 H HA -0.014 4.542 4.556 -0.000 0.000 0.273 38 H C 2.021 177.433 175.328 0.140 0.000 0.983 38 H CA 1.073 57.208 56.048 0.145 0.000 1.238 38 H CB 0.189 30.039 29.762 0.147 0.000 1.412 38 H HN 0.656 nan 8.280 nan 0.000 0.562 39 H N -1.119 118.045 119.070 0.156 0.000 2.652 39 H HA 0.283 4.839 4.556 -0.000 0.000 0.274 39 H C 0.344 175.708 175.328 0.061 0.000 1.021 39 H CA -0.133 55.969 56.048 0.090 0.000 1.187 39 H CB 0.479 30.279 29.762 0.064 0.000 1.505 39 H HN 0.191 nan 8.280 nan 0.000 0.530 40 M N 1.447 120.806 119.600 -0.401 0.000 2.575 40 M HA 0.386 4.865 4.480 -0.000 0.000 0.284 40 M C -0.475 175.729 176.300 -0.160 0.000 1.253 40 M CA -0.814 54.290 55.300 -0.328 0.000 0.861 40 M CB 2.738 35.017 32.600 -0.534 0.000 1.733 40 M HN 0.290 nan 8.290 nan 0.000 0.462 41 C N 0.819 120.044 119.300 -0.124 0.000 2.560 41 C HA 0.447 4.907 4.460 -0.000 0.000 0.334 41 C C 1.229 176.170 174.990 -0.081 0.000 1.404 41 C CA -0.566 58.401 59.018 -0.085 0.000 2.410 41 C CB 0.094 27.781 27.740 -0.089 0.000 2.268 41 C HN 1.017 nan 8.230 nan 0.000 0.673 42 M N 1.460 121.034 119.600 -0.043 0.000 2.441 42 M HA 0.062 4.542 4.480 -0.000 0.000 0.244 42 M C 1.517 177.794 176.300 -0.038 0.000 1.122 42 M CA 0.503 55.815 55.300 0.020 0.000 1.041 42 M CB -0.615 32.006 32.600 0.035 0.000 1.438 42 M HN 0.917 nan 8.290 nan 0.000 0.484 43 N N -0.159 118.471 118.700 -0.116 0.000 2.268 43 N HA 0.042 4.782 4.740 -0.000 0.000 0.204 43 N C 1.001 176.418 175.510 -0.155 0.000 1.124 43 N CA -0.234 52.734 53.050 -0.137 0.000 0.838 43 N CB 0.230 38.623 38.487 -0.157 0.000 0.994 43 N HN 0.003 nan 8.380 nan 0.000 0.489 44 V N 1.727 121.492 119.914 -0.248 0.000 2.278 44 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 44 V C 1.571 177.628 176.094 -0.062 0.000 1.062 44 V CA 2.065 64.208 62.300 -0.262 0.000 1.038 44 V CB -0.483 30.942 31.823 -0.664 0.000 0.646 44 V HN 0.386 nan 8.190 nan 0.000 0.447 45 D N -0.731 119.687 120.400 0.029 0.000 2.310 45 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 45 D C 1.882 178.282 176.300 0.167 0.000 0.965 45 D CA 0.772 54.905 54.000 0.222 0.000 0.879 45 D CB 0.039 41.029 40.800 0.317 0.000 0.921 45 D HN 0.384 nan 8.370 nan 0.000 0.510 46 V N 0.224 120.168 119.914 0.050 0.000 2.492 46 V HA -0.055 4.064 4.120 -0.000 0.000 0.241 46 V C 2.534 178.639 176.094 0.018 0.000 1.041 46 V CA 0.505 62.821 62.300 0.026 0.000 1.057 46 V CB -0.253 31.540 31.823 -0.050 0.000 0.711 46 V HN 0.142 nan 8.190 nan 0.000 0.468 47 L N -0.323 120.881 121.223 -0.033 0.000 2.042 47 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 47 L C 2.423 179.335 176.870 0.070 0.000 1.076 47 L CA 1.665 56.487 54.840 -0.030 0.000 0.749 47 L CB -0.544 41.426 42.059 -0.148 0.000 0.893 47 L HN 0.315 nan 8.230 nan 0.000 0.432 48 L N -0.306 120.945 121.223 0.046 0.000 1.988 48 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 48 L C -0.062 176.691 176.870 -0.195 0.000 1.071 48 L CA 1.208 56.016 54.840 -0.052 0.000 0.744 48 L CB -2.056 39.981 42.059 -0.036 0.000 0.893 48 L HN 0.222 nan 8.230 nan 0.000 0.433 49 P HA -0.129 nan 4.420 nan 0.000 0.218 49 P C 1.468 178.771 177.300 0.004 0.000 1.149 49 P CA 1.479 64.534 63.100 -0.076 0.000 0.817 49 P CB -0.135 31.650 31.700 0.142 0.000 0.785 50 T N 0.290 114.879 114.554 0.059 0.000 2.746 50 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 50 T C 2.096 176.877 174.700 0.136 0.000 1.039 50 T CA 1.742 63.919 62.100 0.128 0.000 1.142 50 T CB -0.779 68.171 68.868 0.135 0.000 0.866 50 T HN 0.093 nan 8.240 nan 0.000 0.444 51 A N 0.891 123.772 122.820 0.101 0.000 1.930 51 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 51 A C 2.568 180.153 177.584 0.002 0.000 1.175 51 A CA 1.195 53.283 52.037 0.085 0.000 0.627 51 A CB -0.910 18.136 19.000 0.076 0.000 0.815 51 A HN 0.357 nan 8.150 nan 0.000 0.443 52 V N -0.964 118.914 119.914 -0.060 0.000 2.307 52 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 52 V C 2.645 178.705 176.094 -0.057 0.000 1.045 52 V CA 1.948 64.199 62.300 -0.082 0.000 1.024 52 V CB -1.121 30.617 31.823 -0.142 0.000 0.651 52 V HN 0.703 nan 8.190 nan 0.000 0.449 53 C N -0.235 119.045 119.300 -0.034 0.000 2.413 53 C HA -0.205 4.254 4.460 -0.000 0.000 0.276 53 C C 2.828 177.763 174.990 -0.092 0.000 1.248 53 C CA 1.662 60.655 59.018 -0.040 0.000 1.742 53 C CB -0.914 26.828 27.740 0.004 0.000 2.017 53 C HN 0.596 nan 8.230 nan 0.000 0.481 54 K N 0.437 120.790 120.400 -0.078 0.000 2.032 54 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 54 K C 2.274 178.803 176.600 -0.119 0.000 1.048 54 K CA 1.572 57.760 56.287 -0.166 0.000 0.927 54 K CB -0.193 32.308 32.500 0.003 0.000 0.712 54 K HN 0.441 nan 8.250 nan 0.000 0.441 55 R N 0.019 120.480 120.500 -0.065 0.000 2.075 55 R HA -0.079 4.260 4.340 -0.000 0.000 0.232 55 R C 2.331 178.592 176.300 -0.064 0.000 1.126 55 R CA 1.284 57.351 56.100 -0.056 0.000 0.963 55 R CB -0.288 29.986 30.300 -0.043 0.000 0.858 55 R HN 0.048 nan 8.270 nan 0.000 0.435 56 V N 0.956 120.827 119.914 -0.071 0.000 2.295 56 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 56 V C 2.394 178.445 176.094 -0.072 0.000 1.049 56 V CA 2.047 64.305 62.300 -0.071 0.000 1.024 56 V CB -0.712 31.064 31.823 -0.079 0.000 0.648 56 V HN 0.439 nan 8.190 nan 0.000 0.447 57 A N -0.572 122.190 122.820 -0.096 0.000 1.933 57 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 57 A C 2.151 179.677 177.584 -0.097 0.000 1.175 57 A CA 1.964 53.936 52.037 -0.108 0.000 0.628 57 A CB -0.493 18.406 19.000 -0.169 0.000 0.814 57 A HN 0.640 nan 8.150 nan 0.000 0.444 58 E N -0.624 119.517 120.200 -0.098 0.000 2.077 58 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 58 E C 2.367 178.936 176.600 -0.052 0.000 0.989 58 E CA 1.079 57.435 56.400 -0.073 0.000 0.800 58 E CB -0.148 29.515 29.700 -0.061 0.000 0.746 58 E HN 0.492 nan 8.360 nan 0.000 0.452 59 R N 0.423 120.894 120.500 -0.048 0.000 2.090 59 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 59 R C 2.443 178.724 176.300 -0.031 0.000 1.110 59 R CA 1.266 57.345 56.100 -0.035 0.000 0.973 59 R CB -0.189 30.091 30.300 -0.032 0.000 0.869 59 R HN 0.354 nan 8.270 nan 0.000 0.440 60 I N -3.711 116.838 120.570 -0.035 0.000 4.018 60 I HA 0.378 4.548 4.170 -0.000 0.000 0.337 60 I C 0.539 176.637 176.117 -0.032 0.000 1.327 60 I CA 0.365 61.650 61.300 -0.026 0.000 1.100 60 I CB 0.807 38.797 38.000 -0.016 0.000 1.025 60 I HN 0.154 nan 8.210 nan 0.000 0.396 61 G N 1.972 110.746 108.800 -0.044 0.000 2.212 61 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.255 61 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.255 61 G C 0.193 175.058 174.900 -0.059 0.000 1.062 61 G CA 0.151 45.221 45.100 -0.049 0.000 0.815 61 G HN 0.934 nan 8.290 nan 0.000 0.497 62 A N -0.957 121.824 122.820 -0.065 0.000 2.263 62 A HA 0.965 5.284 4.320 -0.000 0.000 0.318 62 A C 0.188 177.724 177.584 -0.080 0.000 1.111 62 A CA -0.615 51.380 52.037 -0.070 0.000 0.901 62 A CB 1.034 19.999 19.000 -0.060 0.000 1.280 62 A HN 0.875 nan 8.150 nan 0.000 0.503 63 L N -0.149 121.037 121.223 -0.060 0.000 2.354 63 L HA 0.591 4.931 4.340 -0.000 0.000 0.269 63 L C -1.159 175.693 176.870 -0.029 0.000 1.005 63 L CA -0.966 53.849 54.840 -0.041 0.000 0.819 63 L CB 2.134 44.219 42.059 0.043 0.000 1.311 63 L HN 0.395 nan 8.230 nan 0.000 0.423 64 V N 2.809 122.686 119.914 -0.063 0.000 2.448 64 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 64 V C 0.280 176.467 176.094 0.154 0.000 1.025 64 V CA -0.617 61.681 62.300 -0.003 0.000 0.859 64 V CB 1.664 33.389 31.823 -0.163 0.000 0.988 64 V HN 0.633 nan 8.190 nan 0.000 0.431 65 M N 4.903 124.596 119.600 0.155 0.000 2.247 65 M HA 0.404 4.884 4.480 -0.000 0.000 0.326 65 M C -2.354 174.050 176.300 0.174 0.000 1.134 65 M CA -2.307 53.089 55.300 0.159 0.000 1.136 65 M CB 0.279 32.957 32.600 0.130 0.000 1.454 65 M HN 0.280 nan 8.290 nan 0.000 0.467 66 P HA 0.054 nan 4.420 nan 0.000 0.264 66 P C 0.032 177.385 177.300 0.089 0.000 1.183 66 P CA 0.159 63.314 63.100 0.091 0.000 0.763 66 P CB 0.170 31.902 31.700 0.054 0.000 0.807 67 G N 3.119 111.965 108.800 0.076 0.000 2.503 67 G HA2 0.356 4.316 3.960 -0.000 0.000 0.257 67 G HA3 0.356 4.316 3.960 -0.000 0.000 0.257 67 G C -0.433 174.505 174.900 0.064 0.000 1.214 67 G CA -0.731 44.416 45.100 0.078 0.000 0.839 67 G HN 0.430 nan 8.290 nan 0.000 0.559 68 L N 1.926 123.198 121.223 0.082 0.000 2.369 68 L HA 0.107 4.447 4.340 -0.000 0.000 0.279 68 L C 1.269 178.168 176.870 0.048 0.000 1.108 68 L CA -0.483 54.411 54.840 0.089 0.000 0.852 68 L CB 1.156 43.285 42.059 0.116 0.000 1.169 68 L HN 0.562 nan 8.230 nan 0.000 0.452 69 Q N 2.645 122.447 119.800 0.003 0.000 2.354 69 Q HA 0.054 4.394 4.340 -0.000 0.000 0.203 69 Q C -0.498 175.259 176.000 -0.405 0.000 0.933 69 Q CA 0.983 56.656 55.803 -0.217 0.000 0.901 69 Q CB 0.186 28.722 28.738 -0.337 0.000 1.007 69 Q HN 0.525 nan 8.270 nan 0.000 0.495 70 Y N -0.526 119.782 120.300 0.013 0.000 2.376 70 Y HA 0.626 5.175 4.550 -0.001 0.000 0.340 70 Y C 0.705 176.618 175.900 0.021 0.000 0.965 70 Y CA -0.802 57.297 58.100 -0.003 0.000 1.078 70 Y CB 2.016 40.473 38.460 -0.006 0.000 1.193 70 Y HN -0.098 nan 8.280 nan 0.000 0.452 71 G N 0.583 109.462 108.800 0.131 0.000 3.140 71 G HA2 0.306 4.266 3.960 -0.000 0.000 0.271 71 G HA3 0.306 4.266 3.960 -0.000 0.000 0.271 71 G C -1.936 173.077 174.900 0.189 0.000 1.370 71 G CA -0.762 44.442 45.100 0.173 0.000 1.014 71 G HN 0.480 nan 8.290 nan 0.000 0.541 72 Y N 0.781 121.194 120.300 0.188 0.000 2.357 72 Y HA 0.336 4.886 4.550 0.001 0.000 0.340 72 Y C 1.135 177.150 175.900 0.192 0.000 1.260 72 Y CA -0.052 58.089 58.100 0.068 0.000 1.425 72 Y CB 0.565 39.017 38.460 -0.013 0.000 1.326 72 Y HN 0.356 nan 8.280 nan 0.000 0.580 73 K N 2.708 122.484 120.400 -1.039 0.000 2.504 73 K HA -0.022 4.298 4.320 -0.000 0.000 0.278 73 K C 0.213 176.738 176.600 -0.126 0.000 1.025 73 K CA 0.381 56.320 56.287 -0.580 0.000 1.093 73 K CB 0.154 32.189 32.500 -0.776 0.000 0.873 73 K HN 0.598 nan 8.250 nan 0.000 0.483 74 S N 3.208 118.937 115.700 0.047 0.000 2.546 74 S HA -0.039 4.431 4.470 -0.000 0.000 0.290 74 S C -0.277 174.383 174.600 0.100 0.000 1.290 74 S CA -0.459 57.810 58.200 0.116 0.000 1.069 74 S CB 0.358 63.591 63.200 0.056 0.000 0.846 74 S HN 0.299 nan 8.310 nan 0.000 0.495 75 Q N 3.011 122.868 119.800 0.094 0.000 2.274 75 Q HA 0.218 4.558 4.340 -0.000 0.000 0.260 75 Q C 0.966 176.953 176.000 -0.020 0.000 0.974 75 Q CA -0.466 55.398 55.803 0.101 0.000 0.876 75 Q CB 1.382 30.212 28.738 0.155 0.000 1.297 75 Q HN 0.932 nan 8.270 nan 0.000 0.446 76 Q N 2.368 122.135 119.800 -0.054 0.000 2.062 76 Q HA -0.226 4.114 4.340 -0.000 0.000 0.209 76 Q C 0.767 176.569 176.000 -0.331 0.000 0.996 76 Q CA 2.138 57.864 55.803 -0.128 0.000 0.859 76 Q CB 0.212 28.832 28.738 -0.196 0.000 0.920 76 Q HN 0.457 nan 8.270 nan 0.000 0.415 77 K N -0.566 119.507 120.400 -0.546 0.000 2.439 77 K HA -0.039 4.280 4.320 -0.000 0.000 0.197 77 K C 1.704 178.126 176.600 -0.296 0.000 1.041 77 K CA 1.166 57.034 56.287 -0.698 0.000 0.970 77 K CB 0.295 32.392 32.500 -0.671 0.000 0.773 77 K HN 0.321 nan 8.250 nan 0.000 0.479 78 S N -2.550 113.014 115.700 -0.227 0.000 2.619 78 S HA 0.138 4.608 4.470 -0.000 0.000 0.238 78 S C 1.406 175.832 174.600 -0.290 0.000 1.068 78 S CA -0.012 58.046 58.200 -0.237 0.000 0.926 78 S CB 1.168 64.242 63.200 -0.210 0.000 0.864 78 S HN 0.196 nan 8.310 nan 0.000 0.493 79 G N -0.296 108.286 108.800 -0.364 0.000 4.008 79 G HA2 0.519 4.478 3.960 -0.000 0.000 0.278 79 G HA3 0.519 4.478 3.960 -0.000 0.000 0.278 79 G C 0.916 175.435 174.900 -0.636 0.000 1.021 79 G CA 0.006 44.615 45.100 -0.819 0.000 0.833 79 G HN 1.237 nan 8.290 nan 0.000 0.454 80 G N -0.592 108.059 108.800 -0.248 0.000 2.336 80 G HA2 0.312 4.272 3.960 -0.000 0.000 0.233 80 G HA3 0.312 4.272 3.960 -0.000 0.000 0.233 80 G C 0.992 176.008 174.900 0.194 0.000 1.053 80 G CA 0.872 45.946 45.100 -0.044 0.000 0.625 80 G HN 2.324 nan 8.290 nan 0.000 0.511 81 G N -0.964 107.902 108.800 0.109 0.000 2.465 81 G HA2 0.206 4.165 3.960 -0.000 0.000 0.681 81 G HA3 0.206 4.165 3.960 -0.000 0.000 0.681 81 G C -0.131 174.897 174.900 0.213 0.000 1.340 81 G CA 0.556 45.816 45.100 0.267 0.000 0.884 81 G HN 0.823 nan 8.290 nan 0.000 0.650 82 N N 0.211 119.047 118.700 0.226 0.000 2.449 82 N HA -0.072 4.668 4.740 -0.000 0.000 0.191 82 N C 1.578 177.178 175.510 0.149 0.000 1.161 82 N CA 0.749 53.882 53.050 0.137 0.000 0.863 82 N CB -0.084 38.450 38.487 0.079 0.000 0.980 82 N HN 0.749 nan 8.380 nan 0.000 0.458 83 H N -1.800 117.349 119.070 0.133 0.000 2.548 83 H HA 0.071 4.627 4.556 -0.001 0.000 0.265 83 H C 0.072 175.405 175.328 0.008 0.000 0.969 83 H CA -0.358 55.712 56.048 0.037 0.000 1.155 83 H CB -0.560 29.177 29.762 -0.042 0.000 1.394 83 H HN -0.031 nan 8.280 nan 0.000 0.570 84 F N 3.128 122.810 119.950 -0.447 0.000 2.459 84 F HA 0.265 4.791 4.527 -0.001 0.000 0.346 84 F C -1.547 174.201 175.800 -0.086 0.000 1.128 84 F CA -1.918 55.925 58.000 -0.263 0.000 1.268 84 F CB 0.320 39.172 39.000 -0.246 0.000 1.161 84 F HN 0.056 nan 8.300 nan 0.000 0.583 85 P HA 0.262 nan 4.420 nan 0.000 0.272 85 P C 0.637 178.005 177.300 0.112 0.000 1.230 85 P CA 0.597 63.755 63.100 0.097 0.000 0.788 85 P CB 0.804 32.551 31.700 0.079 0.000 0.949 86 G N 0.330 109.177 108.800 0.078 0.000 2.990 86 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 86 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 86 G C 0.346 175.288 174.900 0.071 0.000 1.304 86 G CA 0.455 45.597 45.100 0.070 0.000 0.816 86 G HN 0.689 nan 8.290 nan 0.000 0.528 87 T N 2.697 117.295 114.554 0.074 0.000 2.822 87 T HA 0.430 4.780 4.350 -0.000 0.000 0.288 87 T C 0.117 174.856 174.700 0.064 0.000 0.991 87 T CA 1.446 63.580 62.100 0.057 0.000 1.176 87 T CB 0.562 69.459 68.868 0.049 0.000 0.951 87 T HN 0.517 nan 8.240 nan 0.000 0.526 88 T N 4.162 118.767 114.554 0.086 0.000 2.963 88 T HA 0.423 4.773 4.350 -0.000 0.000 0.328 88 T C -0.271 174.512 174.700 0.139 0.000 1.048 88 T CA -0.674 61.499 62.100 0.122 0.000 1.033 88 T CB 0.922 69.925 68.868 0.224 0.000 1.010 88 T HN 0.467 nan 8.240 nan 0.000 0.469 89 S N 2.970 118.692 115.700 0.035 0.000 2.537 89 S HA 0.668 5.138 4.470 -0.000 0.000 0.301 89 S C -0.047 174.522 174.600 -0.051 0.000 1.092 89 S CA -0.915 57.279 58.200 -0.011 0.000 1.048 89 S CB 1.095 64.234 63.200 -0.102 0.000 1.053 89 S HN 0.489 nan 8.310 nan 0.000 0.501 90 L N 1.639 122.841 121.223 -0.035 0.000 2.399 90 L HA 0.433 4.773 4.340 -0.000 0.000 0.265 90 L C -0.004 176.820 176.870 -0.076 0.000 1.089 90 L CA -0.993 53.820 54.840 -0.045 0.000 0.802 90 L CB 0.522 42.587 42.059 0.011 0.000 1.180 90 L HN 0.501 nan 8.230 nan 0.000 0.454 91 D N 0.912 121.280 120.400 -0.054 0.000 2.368 91 D HA 0.075 4.715 4.640 -0.000 0.000 0.240 91 D C 1.013 177.289 176.300 -0.040 0.000 1.169 91 D CA 0.334 54.318 54.000 -0.027 0.000 0.906 91 D CB 1.458 42.247 40.800 -0.018 0.000 1.187 91 D HN 0.698 nan 8.370 nan 0.000 0.435 92 G N 0.892 109.626 108.800 -0.111 0.000 2.440 92 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 92 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 92 G C 1.378 176.226 174.900 -0.086 0.000 1.154 92 G CA 1.073 45.870 45.100 -0.504 0.000 0.767 92 G HN 0.531 nan 8.290 nan 0.000 0.552 93 A N 0.133 122.955 122.820 0.003 0.000 2.015 93 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 93 A C 2.510 180.110 177.584 0.027 0.000 1.163 93 A CA 2.293 54.354 52.037 0.040 0.000 0.646 93 A CB -0.634 18.385 19.000 0.033 0.000 0.806 93 A HN 0.306 nan 8.150 nan 0.000 0.448 94 T N -0.045 114.514 114.554 0.007 0.000 2.770 94 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 94 T C 1.830 176.548 174.700 0.029 0.000 1.039 94 T CA 1.380 63.486 62.100 0.009 0.000 1.142 94 T CB -0.311 68.553 68.868 -0.008 0.000 0.868 94 T HN 0.305 nan 8.240 nan 0.000 0.435 95 L N 1.258 122.501 121.223 0.033 0.000 2.027 95 L HA -0.027 4.312 4.340 -0.000 0.000 0.206 95 L C 2.500 179.429 176.870 0.099 0.000 1.074 95 L CA 1.871 56.756 54.840 0.076 0.000 0.745 95 L CB -1.376 40.736 42.059 0.089 0.000 0.898 95 L HN 0.158 nan 8.230 nan 0.000 0.433 96 T N -0.340 114.284 114.554 0.115 0.000 2.665 96 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 96 T C 1.669 176.407 174.700 0.063 0.000 1.035 96 T CA 1.509 63.678 62.100 0.114 0.000 1.151 96 T CB -0.972 67.978 68.868 0.136 0.000 0.862 96 T HN 0.612 nan 8.240 nan 0.000 0.438 97 G N 0.566 109.395 108.800 0.048 0.000 2.432 97 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 97 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 97 G C 1.706 176.621 174.900 0.025 0.000 1.135 97 G CA 1.409 46.526 45.100 0.028 0.000 0.767 97 G HN 0.454 nan 8.290 nan 0.000 0.550 98 T N 0.706 115.283 114.554 0.038 0.000 2.737 98 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 98 T C 2.576 177.299 174.700 0.039 0.000 1.038 98 T CA 1.146 63.270 62.100 0.040 0.000 1.144 98 T CB -0.235 68.667 68.868 0.058 0.000 0.866 98 T HN 0.059 nan 8.240 nan 0.000 0.434 99 V N 1.657 121.601 119.914 0.050 0.000 2.295 99 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 99 V C 2.659 178.758 176.094 0.007 0.000 1.049 99 V CA 1.962 64.288 62.300 0.044 0.000 1.024 99 V CB -0.714 31.145 31.823 0.060 0.000 0.648 99 V HN 0.509 nan 8.190 nan 0.000 0.447 100 Q N -0.218 119.580 119.800 -0.002 0.000 2.061 100 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 100 Q C 1.945 177.915 176.000 -0.051 0.000 0.984 100 Q CA 2.270 58.051 55.803 -0.036 0.000 0.846 100 Q CB -0.158 28.566 28.738 -0.024 0.000 0.902 100 Q HN 0.638 nan 8.270 nan 0.000 0.421 101 D N 0.363 120.747 120.400 -0.027 0.000 2.117 101 D HA -0.134 4.505 4.640 -0.000 0.000 0.197 101 D C 1.926 178.201 176.300 -0.043 0.000 0.987 101 D CA 1.131 55.113 54.000 -0.031 0.000 0.829 101 D CB -0.205 40.589 40.800 -0.011 0.000 0.961 101 D HN 0.369 nan 8.370 nan 0.000 0.460 102 I N 0.613 121.169 120.570 -0.023 0.000 2.226 102 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 102 I C 2.343 178.429 176.117 -0.052 0.000 1.100 102 I CA 0.720 62.011 61.300 -0.016 0.000 1.374 102 I CB -0.119 37.897 38.000 0.027 0.000 1.057 102 I HN -0.039 nan 8.210 nan 0.000 0.413 103 I N 0.315 120.833 120.570 -0.086 0.000 2.226 103 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 103 I C 2.785 178.729 176.117 -0.289 0.000 1.100 103 I CA 1.195 62.370 61.300 -0.208 0.000 1.374 103 I CB -0.444 37.382 38.000 -0.291 0.000 1.057 103 I HN 0.206 nan 8.210 nan 0.000 0.413 104 R N 1.026 121.400 120.500 -0.210 0.000 2.096 104 R HA -0.214 4.125 4.340 -0.000 0.000 0.240 104 R C 2.163 178.363 176.300 -0.166 0.000 1.139 104 R CA 1.709 57.703 56.100 -0.177 0.000 0.952 104 R CB -0.087 30.147 30.300 -0.111 0.000 0.854 104 R HN 0.332 nan 8.270 nan 0.000 0.436 105 E N 0.563 120.660 120.200 -0.171 0.000 2.072 105 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 105 E C 2.189 178.446 176.600 -0.572 0.000 0.982 105 E CA 0.924 57.163 56.400 -0.268 0.000 0.803 105 E CB -0.138 29.457 29.700 -0.175 0.000 0.755 105 E HN 0.421 nan 8.360 nan 0.000 0.453 106 L N 0.669 121.687 121.223 -0.343 0.000 2.042 106 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 106 L C 2.614 179.502 176.870 0.030 0.000 1.076 106 L CA 1.238 55.982 54.840 -0.160 0.000 0.749 106 L CB -0.619 41.544 42.059 0.173 0.000 0.893 106 L HN 0.073 nan 8.230 nan 0.000 0.432 107 A N 0.114 122.977 122.820 0.072 0.000 1.933 107 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 107 A C 2.432 180.062 177.584 0.076 0.000 1.175 107 A CA 1.857 53.991 52.037 0.162 0.000 0.628 107 A CB -0.625 18.359 19.000 -0.027 0.000 0.814 107 A HN 0.382 nan 8.150 nan 0.000 0.444 108 R N -0.736 119.750 120.500 -0.023 0.000 2.105 108 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 108 R C 1.858 178.248 176.300 0.150 0.000 1.135 108 R CA 1.939 58.058 56.100 0.032 0.000 0.967 108 R CB -0.531 29.769 30.300 0.001 0.000 0.861 108 R HN 0.800 nan 8.270 nan 0.000 0.442 109 H N -1.874 117.276 119.070 0.133 0.000 2.521 109 H HA 0.030 4.586 4.556 -0.000 0.000 0.286 109 H C 1.186 176.583 175.328 0.114 0.000 1.034 109 H CA 0.306 56.454 56.048 0.167 0.000 1.278 109 H CB 0.301 30.242 29.762 0.299 0.000 1.386 109 H HN 0.637 nan 8.280 nan 0.000 0.567 110 G N 0.007 108.931 108.800 0.206 0.000 2.184 110 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.206 110 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.206 110 G C 0.403 175.346 174.900 0.072 0.000 0.995 110 G CA -0.109 45.061 45.100 0.117 0.000 0.651 110 G HN 0.623 nan 8.290 nan 0.000 0.511 111 A N -0.014 122.871 122.820 0.110 0.000 2.445 111 A HA 0.725 5.045 4.320 -0.000 0.000 0.242 111 A C 1.231 178.730 177.584 -0.142 0.000 1.075 111 A CA 0.501 52.533 52.037 -0.008 0.000 0.777 111 A CB 0.326 19.370 19.000 0.073 0.000 1.013 111 A HN 0.311 nan 8.150 nan 0.000 0.493 112 R N 0.415 120.650 120.500 -0.443 0.000 2.538 112 R HA 0.145 4.485 4.340 -0.000 0.000 0.372 112 R C -0.612 175.109 176.300 -0.965 0.000 0.950 112 R CA 0.179 55.825 56.100 -0.756 0.000 1.168 112 R CB 0.491 30.611 30.300 -0.301 0.000 1.542 112 R HN 0.786 nan 8.270 nan 0.000 0.536 113 R N 0.783 120.751 120.500 -0.887 0.000 2.483 113 R HA 0.453 4.792 4.340 -0.000 0.000 0.303 113 R C -1.341 174.533 176.300 -0.710 0.000 0.987 113 R CA -0.707 54.776 56.100 -1.028 0.000 0.881 113 R CB 2.069 31.518 30.300 -1.418 0.000 1.177 113 R HN -0.167 nan 8.270 nan 0.000 0.451 114 L N 2.828 123.843 121.223 -0.348 0.000 2.408 114 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 114 L C -1.399 175.581 176.870 0.184 0.000 0.986 114 L CA -0.750 54.084 54.840 -0.010 0.000 0.820 114 L CB 2.425 44.604 42.059 0.200 0.000 1.303 114 L HN 0.344 nan 8.230 nan 0.000 0.411 115 V N 5.960 125.967 119.914 0.156 0.000 2.384 115 V HA 0.453 4.573 4.120 -0.000 0.000 0.287 115 V C -0.343 175.824 176.094 0.121 0.000 1.020 115 V CA -0.483 61.920 62.300 0.172 0.000 0.850 115 V CB 1.457 33.371 31.823 0.152 0.000 0.987 115 V HN 0.573 nan 8.190 nan 0.000 0.436 116 L N 5.456 126.748 121.223 0.115 0.000 2.257 116 L HA 0.531 4.871 4.340 -0.000 0.000 0.290 116 L C -0.012 176.908 176.870 0.083 0.000 1.044 116 L CA 0.234 55.134 54.840 0.100 0.000 0.810 116 L CB 1.251 43.369 42.059 0.097 0.000 1.193 116 L HN 0.656 nan 8.230 nan 0.000 0.425 117 M N 4.341 123.996 119.600 0.092 0.000 2.047 117 M HA 0.337 4.817 4.480 -0.000 0.000 0.342 117 M C -0.535 175.852 176.300 0.144 0.000 1.058 117 M CA -0.510 54.848 55.300 0.096 0.000 0.991 117 M CB 0.527 33.181 32.600 0.090 0.000 1.474 117 M HN 0.516 nan 8.290 nan 0.000 0.419 118 N N 2.764 121.536 118.700 0.120 0.000 2.514 118 N HA 0.422 5.162 4.740 -0.000 0.000 0.277 118 N C 0.482 176.205 175.510 0.355 0.000 1.126 118 N CA 0.229 53.393 53.050 0.190 0.000 0.978 118 N CB 1.497 40.047 38.487 0.104 0.000 1.106 118 N HN 0.771 nan 8.380 nan 0.000 0.461 119 G N 0.729 109.843 108.800 0.523 0.000 3.228 119 G HA2 0.001 3.961 3.960 -0.000 0.000 0.245 119 G HA3 0.001 3.961 3.960 -0.000 0.000 0.245 119 G C -0.559 174.835 174.900 0.823 0.000 1.051 119 G CA 0.019 45.600 45.100 0.802 0.000 0.809 119 G HN 0.705 nan 8.290 nan 0.000 0.531 120 H N -1.052 118.361 119.070 0.571 0.000 3.013 120 H HA 0.350 4.906 4.556 -0.000 0.000 0.326 120 H C 0.512 176.129 175.328 0.482 0.000 0.973 120 H CA -1.121 55.197 56.048 0.449 0.000 1.369 120 H CB 0.786 30.746 29.762 0.330 0.000 1.598 120 H HN -0.030 nan 8.280 nan 0.000 0.518 121 Y N 3.781 124.141 120.300 0.100 0.000 2.096 121 Y HA -0.310 4.240 4.550 -0.000 0.000 0.278 121 Y C 1.567 177.482 175.900 0.025 0.000 1.192 121 Y CA 2.571 60.754 58.100 0.138 0.000 1.143 121 Y CB 0.183 38.631 38.460 -0.019 0.000 0.963 121 Y HN 0.754 nan 8.280 nan 0.000 0.505 122 E N -0.056 120.052 120.200 -0.153 0.000 2.333 122 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 122 E C 1.683 178.415 176.600 0.220 0.000 1.007 122 E CA 1.090 57.509 56.400 0.032 0.000 0.845 122 E CB -0.259 29.506 29.700 0.108 0.000 0.766 122 E HN 0.486 nan 8.360 nan 0.000 0.507 123 N N -0.281 118.557 118.700 0.231 0.000 2.396 123 N HA -0.045 4.695 4.740 -0.000 0.000 0.180 123 N C 1.427 177.055 175.510 0.197 0.000 1.028 123 N CA 0.643 53.899 53.050 0.343 0.000 0.893 123 N CB -0.099 38.592 38.487 0.340 0.000 0.967 123 N HN 0.021 nan 8.380 nan 0.000 0.440 124 S N 1.032 116.739 115.700 0.012 0.000 2.368 124 S HA -0.137 4.332 4.470 -0.000 0.000 0.226 124 S C 1.828 176.337 174.600 -0.152 0.000 1.044 124 S CA 1.167 59.311 58.200 -0.093 0.000 1.062 124 S CB -0.117 62.950 63.200 -0.221 0.000 0.931 124 S HN 0.285 nan 8.310 nan 0.000 0.440 125 M N -0.009 119.401 119.600 -0.316 0.000 2.319 125 M HA 0.110 4.590 4.480 -0.000 0.000 0.265 125 M C 1.623 177.586 176.300 -0.561 0.000 1.068 125 M CA 1.060 56.064 55.300 -0.492 0.000 1.118 125 M CB -1.418 30.779 32.600 -0.671 0.000 1.395 125 M HN 0.300 nan 8.290 nan 0.000 0.435 126 F N -0.058 119.819 119.950 -0.121 0.000 2.293 126 F HA 0.001 4.529 4.527 0.001 0.000 0.297 126 F C 2.246 178.026 175.800 -0.032 0.000 1.089 126 F CA 0.547 58.495 58.000 -0.086 0.000 1.377 126 F CB -0.756 38.187 39.000 -0.095 0.000 1.051 126 F HN 0.005 nan 8.300 nan 0.000 0.511 127 I N -0.493 120.144 120.570 0.111 0.000 2.179 127 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 127 I C 2.333 178.459 176.117 0.014 0.000 1.088 127 I CA 0.944 62.287 61.300 0.072 0.000 1.357 127 I CB -0.602 37.439 38.000 0.068 0.000 1.051 127 I HN -0.075 nan 8.210 nan 0.000 0.409 128 V N 0.830 120.719 119.914 -0.041 0.000 2.287 128 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 128 V C 2.546 178.607 176.094 -0.056 0.000 1.053 128 V CA 2.341 64.604 62.300 -0.061 0.000 1.027 128 V CB -0.599 31.160 31.823 -0.107 0.000 0.646 128 V HN 0.449 nan 8.190 nan 0.000 0.447 129 E N 0.624 120.783 120.200 -0.068 0.000 2.106 129 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 129 E C 2.192 178.783 176.600 -0.014 0.000 0.984 129 E CA 1.485 57.858 56.400 -0.046 0.000 0.806 129 E CB -0.757 28.917 29.700 -0.043 0.000 0.750 129 E HN 0.476 nan 8.360 nan 0.000 0.458 130 G N 0.734 109.542 108.800 0.014 0.000 2.418 130 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 130 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 130 G C 1.680 176.569 174.900 -0.018 0.000 1.158 130 G CA 1.026 46.133 45.100 0.012 0.000 0.771 130 G HN 0.325 nan 8.290 nan 0.000 0.545 131 I N 0.688 121.250 120.570 -0.014 0.000 2.179 131 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 131 I C 2.442 178.529 176.117 -0.050 0.000 1.088 131 I CA 1.653 62.938 61.300 -0.025 0.000 1.357 131 I CB -0.243 37.759 38.000 0.004 0.000 1.051 131 I HN 0.148 nan 8.210 nan 0.000 0.409 132 D N 0.861 121.233 120.400 -0.046 0.000 2.117 132 D HA -0.171 4.468 4.640 -0.000 0.000 0.197 132 D C 2.250 178.500 176.300 -0.083 0.000 0.987 132 D CA 1.315 55.280 54.000 -0.059 0.000 0.829 132 D CB -0.021 40.748 40.800 -0.052 0.000 0.961 132 D HN 0.212 nan 8.370 nan 0.000 0.460 133 L N -0.099 121.081 121.223 -0.072 0.000 2.093 133 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 133 L C 2.556 179.352 176.870 -0.123 0.000 1.085 133 L CA 1.034 55.825 54.840 -0.083 0.000 0.755 133 L CB -0.485 41.547 42.059 -0.044 0.000 0.904 133 L HN 0.085 nan 8.230 nan 0.000 0.435 134 A N 0.158 122.904 122.820 -0.124 0.000 1.898 134 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 134 A C 2.231 179.685 177.584 -0.216 0.000 1.181 134 A CA 1.290 53.223 52.037 -0.174 0.000 0.620 134 A CB -0.631 18.251 19.000 -0.198 0.000 0.819 134 A HN 0.347 nan 8.150 nan 0.000 0.442 135 L N -1.002 120.112 121.223 -0.182 0.000 2.141 135 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 135 L C 2.752 179.500 176.870 -0.204 0.000 1.094 135 L CA 1.469 56.212 54.840 -0.161 0.000 0.763 135 L CB -0.461 41.547 42.059 -0.085 0.000 0.908 135 L HN 0.482 nan 8.230 nan 0.000 0.437 136 R N 0.736 121.087 120.500 -0.248 0.000 2.083 136 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 136 R C 2.042 177.892 176.300 -0.750 0.000 1.137 136 R CA 1.822 57.673 56.100 -0.415 0.000 0.951 136 R CB -0.109 29.983 30.300 -0.347 0.000 0.851 136 R HN 0.416 nan 8.270 nan 0.000 0.434 137 E N 0.413 120.295 120.200 -0.531 0.000 2.106 137 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 137 E C 2.142 178.605 176.600 -0.229 0.000 0.984 137 E CA 1.226 57.379 56.400 -0.411 0.000 0.806 137 E CB -0.071 29.541 29.700 -0.146 0.000 0.750 137 E HN 0.373 nan 8.360 nan 0.000 0.458 138 L N 0.486 121.590 121.223 -0.199 0.000 2.046 138 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 138 L C 2.718 179.548 176.870 -0.067 0.000 1.077 138 L CA 1.103 55.879 54.840 -0.107 0.000 0.747 138 L CB -0.326 41.667 42.059 -0.111 0.000 0.896 138 L HN 0.063 nan 8.230 nan 0.000 0.432 139 R N -0.895 119.528 120.500 -0.128 0.000 2.120 139 R HA -0.196 4.143 4.340 -0.000 0.000 0.234 139 R C 2.287 178.618 176.300 0.053 0.000 1.123 139 R CA 1.317 57.382 56.100 -0.057 0.000 0.975 139 R CB -0.121 30.122 30.300 -0.095 0.000 0.866 139 R HN 0.236 nan 8.270 nan 0.000 0.446 140 Y N -0.559 119.737 120.300 -0.007 0.000 2.333 140 Y HA -0.013 4.536 4.550 -0.002 0.000 0.290 140 Y C 1.901 177.799 175.900 -0.003 0.000 1.144 140 Y CA 0.636 58.733 58.100 -0.006 0.000 1.228 140 Y CB -0.350 38.104 38.460 -0.011 0.000 0.985 140 Y HN 0.145 nan 8.280 nan 0.000 0.542 141 A N -0.910 121.995 122.820 0.142 0.000 2.379 141 A HA 0.499 4.819 4.320 -0.000 0.000 0.236 141 A C 1.923 179.543 177.584 0.060 0.000 1.272 141 A CA 0.496 52.583 52.037 0.084 0.000 0.886 141 A CB -0.926 18.109 19.000 0.059 0.000 0.962 141 A HN 0.491 nan 8.150 nan 0.000 0.504 142 G N -0.377 108.461 108.800 0.063 0.000 2.168 142 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.257 142 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.257 142 G C 0.043 174.968 174.900 0.041 0.000 0.997 142 G CA 0.551 45.680 45.100 0.048 0.000 0.708 142 G HN 0.533 nan 8.290 nan 0.000 0.520 143 I N 0.129 120.722 120.570 0.039 0.000 2.312 143 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 143 I C 1.003 177.148 176.117 0.046 0.000 1.008 143 I CA -0.220 61.108 61.300 0.046 0.000 1.226 143 I CB 1.558 39.589 38.000 0.051 0.000 1.371 143 I HN 0.106 nan 8.210 nan 0.000 0.468 144 Q N 3.557 123.390 119.800 0.056 0.000 2.093 144 Q HA 0.038 4.378 4.340 -0.000 0.000 0.217 144 Q C -0.049 175.997 176.000 0.076 0.000 0.785 144 Q CA -0.013 55.824 55.803 0.056 0.000 1.038 144 Q CB 0.788 29.549 28.738 0.038 0.000 1.190 144 Q HN 0.751 nan 8.270 nan 0.000 0.468 145 D N -0.628 119.828 120.400 0.093 0.000 2.402 145 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 145 D C -0.140 176.220 176.300 0.100 0.000 1.128 145 D CA -0.399 53.649 54.000 0.081 0.000 0.833 145 D CB -0.188 40.642 40.800 0.049 0.000 0.971 145 D HN -0.028 nan 8.370 nan 0.000 0.503 146 F N 2.058 122.019 119.950 0.019 0.000 2.420 146 F HA 0.359 4.885 4.527 -0.001 0.000 0.352 146 F C 0.234 176.066 175.800 0.053 0.000 1.108 146 F CA -0.613 57.400 58.000 0.021 0.000 1.162 146 F CB 0.941 39.942 39.000 0.003 0.000 1.118 146 F HN -0.285 nan 8.300 nan 0.000 0.510 147 K N 5.312 125.741 120.400 0.048 0.000 2.324 147 K HA 0.710 5.030 4.320 -0.000 0.000 0.253 147 K C -1.982 174.792 176.600 0.291 0.000 0.932 147 K CA -0.726 55.689 56.287 0.214 0.000 0.799 147 K CB 1.696 34.359 32.500 0.271 0.000 1.154 147 K HN 0.481 nan 8.250 nan 0.000 0.425 148 V N 3.877 123.971 119.914 0.299 0.000 2.540 148 V HA 0.392 4.511 4.120 -0.000 0.000 0.302 148 V C -0.724 175.481 176.094 0.185 0.000 1.035 148 V CA -0.984 61.490 62.300 0.289 0.000 0.873 148 V CB 1.763 33.736 31.823 0.250 0.000 0.992 148 V HN 0.527 nan 8.190 nan 0.000 0.428 149 V N 5.136 125.166 119.914 0.194 0.000 2.417 149 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 149 V C -0.222 175.923 176.094 0.084 0.000 1.024 149 V CA -0.571 61.771 62.300 0.071 0.000 0.861 149 V CB 1.886 33.712 31.823 0.006 0.000 0.985 149 V HN 0.637 nan 8.190 nan 0.000 0.436 150 V N 7.973 127.913 119.914 0.043 0.000 2.513 150 V HA 0.850 4.969 4.120 -0.000 0.000 0.299 150 V C -0.920 175.179 176.094 0.009 0.000 1.035 150 V CA -0.363 61.956 62.300 0.032 0.000 0.889 150 V CB 1.614 33.447 31.823 0.017 0.000 0.988 150 V HN 0.829 nan 8.190 nan 0.000 0.440 151 L N 3.810 125.036 121.223 0.005 0.000 2.518 151 L HA 0.788 5.128 4.340 -0.000 0.000 0.257 151 L C -0.613 176.186 176.870 -0.117 0.000 0.980 151 L CA -0.428 54.403 54.840 -0.014 0.000 0.837 151 L CB 1.946 44.090 42.059 0.141 0.000 1.410 151 L HN 0.373 nan 8.230 nan 0.000 0.410 152 S N 0.415 115.912 115.700 -0.337 0.000 2.442 152 S HA 0.338 4.808 4.470 -0.000 0.000 0.297 152 S C 0.439 174.600 174.600 -0.731 0.000 1.131 152 S CA -0.353 57.355 58.200 -0.820 0.000 1.092 152 S CB 0.644 62.893 63.200 -1.585 0.000 0.998 152 S HN 0.815 nan 8.310 nan 0.000 0.478 153 Y N 1.807 121.880 120.300 -0.378 0.000 2.256 153 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 153 Y C 1.685 177.654 175.900 0.116 0.000 1.155 153 Y CA 1.356 59.437 58.100 -0.032 0.000 1.203 153 Y CB -0.837 37.692 38.460 0.115 0.000 0.980 153 Y HN 0.842 nan 8.280 nan 0.000 0.530 154 W N 0.988 122.001 121.300 -0.478 0.000 2.465 154 W HA 0.037 4.696 4.660 -0.000 0.000 0.268 154 W C 0.901 177.097 176.519 -0.539 0.000 1.242 154 W CA 0.737 57.783 57.345 -0.498 0.000 1.248 154 W CB -0.762 28.110 29.460 -0.981 0.000 1.118 154 W HN -0.070 nan 8.180 nan 0.000 0.587 155 D N 0.667 120.701 120.400 -0.610 0.000 2.350 155 D HA -0.119 4.521 4.640 -0.000 0.000 0.216 155 D C 1.013 177.096 176.300 -0.362 0.000 0.968 155 D CA 0.941 54.634 54.000 -0.512 0.000 0.894 155 D CB -0.527 39.953 40.800 -0.534 0.000 0.909 155 D HN 0.249 nan 8.370 nan 0.000 0.520 156 F N -0.088 119.777 119.950 -0.141 0.000 2.765 156 F HA 0.073 4.600 4.527 -0.000 0.000 0.302 156 F C 1.018 176.859 175.800 0.068 0.000 1.111 156 F CA -0.004 57.986 58.000 -0.017 0.000 1.359 156 F CB 0.475 39.491 39.000 0.026 0.000 1.097 156 F HN -0.297 nan 8.300 nan 0.000 0.577 157 V N 1.842 121.883 119.914 0.212 0.000 2.174 157 V HA 0.108 4.227 4.120 -0.000 0.000 0.259 157 V C 0.984 177.205 176.094 0.212 0.000 1.261 157 V CA -0.059 62.417 62.300 0.293 0.000 1.137 157 V CB 0.069 32.206 31.823 0.525 0.000 1.290 157 V HN 0.190 nan 8.190 nan 0.000 0.486 158 K N 0.767 121.239 120.400 0.120 0.000 2.240 158 K HA 0.098 4.417 4.320 -0.000 0.000 0.202 158 K C 0.701 177.352 176.600 0.085 0.000 1.053 158 K CA 0.002 56.331 56.287 0.071 0.000 0.973 158 K CB 0.193 32.689 32.500 -0.006 0.000 0.924 158 K HN 0.561 nan 8.250 nan 0.000 0.477 159 D N 3.332 123.780 120.400 0.081 0.000 2.581 159 D HA -0.052 4.587 4.640 -0.000 0.000 0.238 159 D C -1.482 174.857 176.300 0.065 0.000 1.145 159 D CA -1.190 52.850 54.000 0.067 0.000 0.866 159 D CB 1.037 41.878 40.800 0.069 0.000 1.151 159 D HN -0.034 nan 8.370 nan 0.000 0.500 160 P HA -0.182 nan 4.420 nan 0.000 0.218 160 P C 0.896 178.224 177.300 0.046 0.000 1.148 160 P CA 1.184 64.313 63.100 0.049 0.000 0.822 160 P CB 0.104 31.832 31.700 0.048 0.000 0.784 161 A N -0.205 122.642 122.820 0.046 0.000 1.969 161 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 161 A C 2.428 180.041 177.584 0.048 0.000 1.169 161 A CA 1.355 53.417 52.037 0.043 0.000 0.635 161 A CB -1.437 17.586 19.000 0.038 0.000 0.810 161 A HN 0.072 nan 8.150 nan 0.000 0.445 162 V N 0.473 120.423 119.914 0.059 0.000 2.379 162 V HA -0.180 3.939 4.120 -0.000 0.000 0.245 162 V C 2.393 178.529 176.094 0.070 0.000 1.044 162 V CA 1.406 63.748 62.300 0.071 0.000 1.036 162 V CB -0.544 31.339 31.823 0.101 0.000 0.664 162 V HN 0.495 nan 8.190 nan 0.000 0.453 163 I N 0.155 120.759 120.570 0.056 0.000 2.264 163 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 163 I C 2.528 178.700 176.117 0.091 0.000 1.111 163 I CA 1.758 63.071 61.300 0.022 0.000 1.382 163 I CB -1.130 36.805 38.000 -0.109 0.000 1.060 163 I HN 0.480 nan 8.210 nan 0.000 0.418 164 Q N 0.613 120.454 119.800 0.068 0.000 2.084 164 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 164 Q C 2.229 178.265 176.000 0.059 0.000 0.978 164 Q CA 1.558 57.406 55.803 0.074 0.000 0.844 164 Q CB 0.062 28.832 28.738 0.053 0.000 0.898 164 Q HN 0.549 nan 8.270 nan 0.000 0.426 165 Q N -0.145 119.678 119.800 0.038 0.000 2.124 165 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 165 Q C 2.175 178.157 176.000 -0.031 0.000 0.977 165 Q CA 1.129 56.938 55.803 0.009 0.000 0.850 165 Q CB 0.060 28.804 28.738 0.010 0.000 0.901 165 Q HN 0.429 nan 8.270 nan 0.000 0.429 166 L N -1.208 119.989 121.223 -0.044 0.000 2.179 166 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 166 L C 0.258 176.851 176.870 -0.462 0.000 1.096 166 L CA 0.735 55.431 54.840 -0.238 0.000 0.779 166 L CB 0.196 42.126 42.059 -0.215 0.000 0.922 166 L HN 0.187 nan 8.230 nan 0.000 0.443 167 Y N -1.311 118.982 120.300 -0.011 0.000 2.584 167 Y HA 0.267 4.817 4.550 -0.000 0.000 0.358 167 Y C -1.754 174.161 175.900 0.025 0.000 1.028 167 Y CA -1.946 56.168 58.100 0.024 0.000 1.148 167 Y CB 0.211 38.719 38.460 0.080 0.000 1.126 167 Y HN -0.066 nan 8.280 nan 0.000 0.658 168 P HA -0.128 nan 4.420 nan 0.000 0.222 168 P C 0.557 177.899 177.300 0.069 0.000 1.147 168 P CA 1.421 64.560 63.100 0.064 0.000 0.790 168 P CB 0.509 32.223 31.700 0.024 0.000 0.780 169 E N -0.207 120.043 120.200 0.083 0.000 2.419 169 E HA 0.337 4.687 4.350 -0.000 0.000 0.190 169 E C 0.480 177.126 176.600 0.077 0.000 1.040 169 E CA 0.029 56.467 56.400 0.063 0.000 0.900 169 E CB -0.113 29.612 29.700 0.042 0.000 1.054 169 E HN 0.147 nan 8.360 nan 0.000 0.462 170 G N 2.049 110.920 108.800 0.118 0.000 3.209 170 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 170 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 170 G C -0.958 174.015 174.900 0.121 0.000 1.065 170 G CA -0.935 44.226 45.100 0.101 0.000 0.812 170 G HN 0.157 nan 8.290 nan 0.000 0.573 171 F N 3.426 123.298 119.950 -0.131 0.000 2.420 171 F HA 0.640 5.166 4.527 -0.001 0.000 0.352 171 F C 1.206 176.803 175.800 -0.340 0.000 1.108 171 F CA -1.439 56.303 58.000 -0.431 0.000 1.162 171 F CB 0.979 39.649 39.000 -0.550 0.000 1.118 171 F HN 0.361 nan 8.300 nan 0.000 0.510 172 L N 5.309 125.999 121.223 -0.888 0.000 2.667 172 L HA 0.383 4.723 4.340 -0.000 0.000 0.232 172 L C 0.677 176.992 176.870 -0.924 0.000 1.138 172 L CA 0.331 54.757 54.840 -0.689 0.000 0.921 172 L CB -0.734 41.088 42.059 -0.394 0.000 1.180 172 L HN 0.951 nan 8.230 nan 0.000 0.487 173 G N -1.748 105.937 108.800 -1.858 0.000 2.587 173 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 173 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 173 G C -0.574 173.769 174.900 -0.928 0.000 1.236 173 G CA -0.649 43.693 45.100 -1.264 0.000 0.820 173 G HN 0.165 nan 8.290 nan 0.000 0.645 174 W N 0.304 121.455 121.300 -0.249 0.000 2.678 174 W HA 0.083 4.743 4.660 0.000 0.000 0.256 174 W C 2.411 178.803 176.519 -0.213 0.000 1.280 174 W CA 0.987 58.263 57.345 -0.115 0.000 1.345 174 W CB 0.149 29.595 29.460 -0.024 0.000 1.118 174 W HN 0.780 nan 8.180 nan 0.000 0.629 175 D N 1.254 121.636 120.400 -0.030 0.000 2.263 175 D HA -0.195 4.445 4.640 -0.000 0.000 0.208 175 D C 1.429 177.688 176.300 -0.069 0.000 0.971 175 D CA 1.360 55.309 54.000 -0.085 0.000 0.867 175 D CB -1.034 39.730 40.800 -0.060 0.000 0.929 175 D HN 0.436 nan 8.370 nan 0.000 0.492 176 I N -3.191 117.333 120.570 -0.077 0.000 3.941 176 I HA 0.249 4.419 4.170 -0.000 0.000 0.335 176 I C 0.231 176.358 176.117 0.018 0.000 1.402 176 I CA -0.360 60.931 61.300 -0.016 0.000 1.112 176 I CB 0.199 38.169 38.000 -0.050 0.000 1.043 176 I HN -0.350 nan 8.210 nan 0.000 0.395 177 E N 2.525 122.729 120.200 0.007 0.000 2.452 177 E HA 0.072 4.422 4.350 -0.000 0.000 0.293 177 E C -0.760 175.917 176.600 0.128 0.000 1.535 177 E CA 0.055 56.503 56.400 0.080 0.000 1.816 177 E CB -0.492 29.266 29.700 0.096 0.000 1.494 177 E HN 0.478 nan 8.360 nan 0.000 0.464 178 H N -0.564 118.529 119.070 0.037 0.000 2.623 178 H HA 0.377 4.933 4.556 -0.000 0.000 0.299 178 H C 1.072 176.466 175.328 0.110 0.000 1.052 178 H CA 0.420 56.491 56.048 0.038 0.000 1.231 178 H CB 0.572 30.303 29.762 -0.052 0.000 1.389 178 H HN 0.368 nan 8.280 nan 0.000 0.469 179 G N 3.223 111.922 108.800 -0.169 0.000 2.148 179 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 179 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 179 G C 0.678 175.681 174.900 0.172 0.000 0.981 179 G CA 0.453 45.548 45.100 -0.008 0.000 0.670 179 G HN 1.031 nan 8.290 nan 0.000 0.528 180 G N -1.156 107.736 108.800 0.153 0.000 2.630 180 G HA2 0.526 4.486 3.960 -0.000 0.000 0.223 180 G HA3 0.526 4.486 3.960 -0.000 0.000 0.223 180 G C 1.319 176.320 174.900 0.167 0.000 1.434 180 G CA 0.554 45.735 45.100 0.134 0.000 1.057 180 G HN 0.655 nan 8.290 nan 0.000 0.570 181 V N -0.342 119.675 119.914 0.171 0.000 2.332 181 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 181 V C 2.281 178.485 176.094 0.183 0.000 1.055 181 V CA 2.139 64.517 62.300 0.129 0.000 1.038 181 V CB -0.816 31.061 31.823 0.089 0.000 0.651 181 V HN 0.518 nan 8.190 nan 0.000 0.450 182 F N 1.055 121.110 119.950 0.175 0.000 2.031 182 F HA -0.206 4.321 4.527 0.000 0.000 0.295 182 F C 2.564 178.501 175.800 0.230 0.000 1.133 182 F CA 2.322 60.459 58.000 0.229 0.000 1.188 182 F CB -0.198 39.008 39.000 0.344 0.000 0.974 182 F HN 0.138 nan 8.300 nan 0.000 0.473 183 E N -0.675 119.737 120.200 0.353 0.000 2.077 183 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 183 E C 2.067 178.726 176.600 0.098 0.000 0.989 183 E CA 1.815 58.347 56.400 0.220 0.000 0.800 183 E CB -0.328 29.556 29.700 0.306 0.000 0.746 183 E HN 0.433 nan 8.360 nan 0.000 0.452 184 T N 0.515 115.150 114.554 0.135 0.000 2.746 184 T HA -0.112 4.237 4.350 -0.000 0.000 0.267 184 T C 2.142 176.867 174.700 0.042 0.000 1.039 184 T CA 1.234 63.407 62.100 0.123 0.000 1.142 184 T CB -0.157 68.838 68.868 0.211 0.000 0.866 184 T HN 0.034 nan 8.240 nan 0.000 0.444 185 S N 1.340 117.038 115.700 -0.004 0.000 2.368 185 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 185 S C 2.027 176.578 174.600 -0.081 0.000 1.030 185 S CA 0.822 58.989 58.200 -0.054 0.000 0.999 185 S CB -0.513 62.633 63.200 -0.089 0.000 0.844 185 S HN 0.326 nan 8.310 nan 0.000 0.459 186 L N 0.852 122.001 121.223 -0.125 0.000 2.012 186 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 186 L C 2.586 179.415 176.870 -0.067 0.000 1.073 186 L CA 1.046 55.812 54.840 -0.124 0.000 0.748 186 L CB -0.387 41.579 42.059 -0.154 0.000 0.891 186 L HN 0.342 nan 8.230 nan 0.000 0.431 187 M N -0.822 118.770 119.600 -0.013 0.000 2.159 187 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 187 M C 2.329 178.634 176.300 0.008 0.000 1.063 187 M CA 1.674 56.997 55.300 0.038 0.000 1.110 187 M CB -0.886 31.744 32.600 0.049 0.000 1.374 187 M HN 0.271 nan 8.290 nan 0.000 0.411 188 L N -0.437 120.782 121.223 -0.007 0.000 2.131 188 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 188 L C 2.619 179.458 176.870 -0.051 0.000 1.092 188 L CA 1.072 55.903 54.840 -0.015 0.000 0.759 188 L CB -0.710 41.342 42.059 -0.011 0.000 0.903 188 L HN 0.260 nan 8.230 nan 0.000 0.435 189 A N -0.501 122.270 122.820 -0.081 0.000 1.930 189 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 189 A C 2.136 179.610 177.584 -0.183 0.000 1.176 189 A CA 1.072 53.043 52.037 -0.110 0.000 0.632 189 A CB -0.237 18.700 19.000 -0.106 0.000 0.819 189 A HN 0.348 nan 8.150 nan 0.000 0.445 190 L N -3.084 117.974 121.223 -0.275 0.000 2.286 190 L HA 0.132 4.472 4.340 -0.000 0.000 0.203 190 L C 0.069 176.430 176.870 -0.849 0.000 1.068 190 L CA 0.554 55.024 54.840 -0.617 0.000 0.811 190 L CB 0.242 41.827 42.059 -0.789 0.000 0.989 190 L HN 0.423 nan 8.230 nan 0.000 0.467 191 Y N -1.121 119.159 120.300 -0.032 0.000 2.512 191 Y HA 0.267 4.817 4.550 -0.001 0.000 0.326 191 Y C -1.843 174.040 175.900 -0.027 0.000 1.008 191 Y CA -2.414 55.667 58.100 -0.031 0.000 1.139 191 Y CB -0.235 38.201 38.460 -0.040 0.000 1.137 191 Y HN -0.075 nan 8.280 nan 0.000 0.630 192 P HA -0.163 nan 4.420 nan 0.000 0.217 192 P C 0.630 177.958 177.300 0.048 0.000 1.148 192 P CA 1.574 64.697 63.100 0.037 0.000 0.828 192 P CB 0.571 32.275 31.700 0.008 0.000 0.783 193 D N -0.516 119.918 120.400 0.057 0.000 2.310 193 D HA -0.022 4.618 4.640 -0.000 0.000 0.212 193 D C 1.722 178.042 176.300 0.033 0.000 0.965 193 D CA 0.661 54.685 54.000 0.041 0.000 0.879 193 D CB -0.352 40.470 40.800 0.037 0.000 0.921 193 D HN 0.284 nan 8.370 nan 0.000 0.510 194 L N 0.087 121.336 121.223 0.044 0.000 2.592 194 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 194 L C -0.038 176.833 176.870 0.002 0.000 1.127 194 L CA -0.003 54.844 54.840 0.010 0.000 0.884 194 L CB 0.502 42.557 42.059 -0.008 0.000 1.065 194 L HN -0.235 nan 8.230 nan 0.000 0.457 195 V N -1.262 118.668 119.914 0.028 0.000 2.709 195 V HA 0.357 4.477 4.120 -0.000 0.000 0.308 195 V C -1.077 175.055 176.094 0.064 0.000 1.062 195 V CA -0.720 61.605 62.300 0.042 0.000 0.901 195 V CB 2.607 34.471 31.823 0.067 0.000 1.003 195 V HN -0.098 nan 8.190 nan 0.000 0.425 196 D N 3.008 123.464 120.400 0.094 0.000 2.408 196 D HA 0.303 4.943 4.640 -0.000 0.000 0.261 196 D C 0.500 176.873 176.300 0.121 0.000 1.190 196 D CA -0.476 53.578 54.000 0.089 0.000 0.910 196 D CB 1.639 42.484 40.800 0.075 0.000 1.097 196 D HN 0.312 nan 8.370 nan 0.000 0.522 197 L N 2.719 123.994 121.223 0.087 0.000 2.261 197 L HA -0.079 4.260 4.340 -0.000 0.000 0.216 197 L C 1.345 178.229 176.870 0.022 0.000 1.114 197 L CA 1.512 56.382 54.840 0.051 0.000 0.777 197 L CB -0.141 41.929 42.059 0.019 0.000 0.910 197 L HN 0.355 nan 8.230 nan 0.000 0.440 198 D N -0.739 119.682 120.400 0.037 0.000 2.264 198 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 198 D C 1.945 178.272 176.300 0.046 0.000 0.966 198 D CA 0.745 54.763 54.000 0.029 0.000 0.864 198 D CB 0.023 40.841 40.800 0.031 0.000 0.933 198 D HN 0.393 nan 8.370 nan 0.000 0.499 199 R N 0.143 120.693 120.500 0.084 0.000 2.310 199 R HA 0.115 4.455 4.340 -0.000 0.000 0.202 199 R C 0.319 176.690 176.300 0.117 0.000 0.933 199 R CA -0.107 56.070 56.100 0.129 0.000 1.054 199 R CB 0.579 30.986 30.300 0.179 0.000 0.985 199 R HN -0.010 nan 8.270 nan 0.000 0.489 200 V N 2.335 122.253 119.914 0.008 0.000 2.599 200 V HA -0.042 4.078 4.120 -0.000 0.000 0.300 200 V C 0.489 176.529 176.094 -0.089 0.000 1.034 200 V CA 0.360 62.574 62.300 -0.144 0.000 1.115 200 V CB 1.307 32.958 31.823 -0.285 0.000 0.934 200 V HN -0.073 nan 8.190 nan 0.000 0.485 201 V N 4.638 124.492 119.914 -0.100 0.000 2.368 201 V HA 0.154 4.274 4.120 -0.000 0.000 0.266 201 V C 0.465 176.491 176.094 -0.113 0.000 1.045 201 V CA -0.367 61.892 62.300 -0.067 0.000 0.899 201 V CB 1.323 33.102 31.823 -0.073 0.000 1.006 201 V HN 0.926 nan 8.190 nan 0.000 0.470 202 D N 4.179 124.511 120.400 -0.112 0.000 2.688 202 D HA 0.115 4.755 4.640 -0.000 0.000 0.228 202 D C 0.463 176.679 176.300 -0.140 0.000 1.116 202 D CA -0.204 53.694 54.000 -0.170 0.000 1.023 202 D CB -0.332 40.404 40.800 -0.107 0.000 1.100 202 D HN 0.804 nan 8.370 nan 0.000 0.487 203 H N -0.598 118.435 119.070 -0.061 0.000 2.508 203 H HA 0.606 5.161 4.556 -0.001 0.000 0.358 203 H C -2.271 173.024 175.328 -0.055 0.000 1.212 203 H CA -2.052 53.963 56.048 -0.054 0.000 1.356 203 H CB -0.429 29.300 29.762 -0.054 0.000 1.525 203 H HN -0.016 nan 8.280 nan 0.000 0.578 204 P HA 0.153 nan 4.420 nan 0.000 0.272 204 P C -2.595 174.795 177.300 0.149 0.000 1.230 204 P CA -1.339 61.798 63.100 0.062 0.000 0.788 204 P CB -0.092 31.619 31.700 0.017 0.000 0.949 205 P HA 0.074 nan 4.420 nan 0.000 0.266 205 P C -0.289 176.983 177.300 -0.046 0.000 1.195 205 P CA 0.220 63.327 63.100 0.012 0.000 0.768 205 P CB 0.106 31.768 31.700 -0.064 0.000 0.838 206 A N 2.835 125.611 122.820 -0.074 0.000 2.440 206 A HA 0.508 4.828 4.320 -0.000 0.000 0.251 206 A C 0.536 177.859 177.584 -0.434 0.000 1.089 206 A CA 0.294 52.148 52.037 -0.305 0.000 0.779 206 A CB -0.446 18.387 19.000 -0.277 0.000 1.022 206 A HN 0.617 nan 8.150 nan 0.000 0.492 207 T N -0.652 113.518 114.554 -0.640 0.000 2.907 207 T HA 0.807 5.157 4.350 -0.000 0.000 0.292 207 T C -0.687 173.532 174.700 -0.802 0.000 1.043 207 T CA -0.537 61.261 62.100 -0.505 0.000 1.003 207 T CB 1.018 69.734 68.868 -0.254 0.000 1.084 207 T HN 0.403 nan 8.240 nan 0.000 0.483 208 F N 0.540 120.426 119.950 -0.106 0.000 2.626 208 F HA 0.660 5.187 4.527 -0.000 0.000 0.311 208 F C -2.164 173.527 175.800 -0.182 0.000 1.088 208 F CA -1.983 55.926 58.000 -0.152 0.000 0.949 208 F CB 1.268 40.173 39.000 -0.157 0.000 1.322 208 F HN 0.504 nan 8.300 nan 0.000 0.461 209 P HA 0.261 nan 4.420 nan 0.000 0.274 209 P C -2.482 174.687 177.300 -0.218 0.000 1.256 209 P CA -1.528 61.441 63.100 -0.218 0.000 0.795 209 P CB -0.035 31.348 31.700 -0.528 0.000 1.038 210 P HA 0.124 nan 4.420 nan 0.000 0.243 210 P C -0.980 176.402 177.300 0.137 0.000 1.668 210 P CA 0.155 63.278 63.100 0.037 0.000 0.898 210 P CB -0.866 30.892 31.700 0.096 0.000 1.637 211 Y N -3.381 116.932 120.300 0.021 0.000 2.689 211 Y HA 0.700 5.250 4.550 -0.001 0.000 0.333 211 Y C -1.190 174.697 175.900 -0.022 0.000 1.208 211 Y CA -1.453 56.654 58.100 0.011 0.000 1.055 211 Y CB 0.642 39.111 38.460 0.016 0.000 1.304 211 Y HN -0.301 nan 8.280 nan 0.000 0.455 212 D N 0.620 121.121 120.400 0.169 0.000 2.433 212 D HA 0.633 5.273 4.640 -0.000 0.000 0.236 212 D C -1.384 174.917 176.300 0.003 0.000 1.026 212 D CA -0.475 53.499 54.000 -0.042 0.000 0.884 212 D CB 3.191 43.932 40.800 -0.098 0.000 1.384 212 D HN 0.441 nan 8.370 nan 0.000 0.477 213 V N 1.938 121.701 119.914 -0.251 0.000 2.656 213 V HA 0.496 4.616 4.120 -0.000 0.000 0.307 213 V C -0.953 174.837 176.094 -0.507 0.000 1.051 213 V CA -0.665 61.532 62.300 -0.172 0.000 0.893 213 V CB 1.495 33.303 31.823 -0.025 0.000 0.999 213 V HN 0.375 nan 8.190 nan 0.000 0.426 214 F N 4.168 124.151 119.950 0.055 0.000 2.540 214 F HA 0.678 5.205 4.527 -0.001 0.000 0.317 214 F C -1.659 174.158 175.800 0.028 0.000 1.104 214 F CA -1.944 56.078 58.000 0.038 0.000 0.913 214 F CB 1.429 40.456 39.000 0.046 0.000 1.170 214 F HN 0.374 nan 8.300 nan 0.000 0.450 215 P HA 0.124 nan 4.420 nan 0.000 0.272 215 P C -0.515 176.795 177.300 0.017 0.000 1.223 215 P CA -0.313 62.878 63.100 0.153 0.000 0.784 215 P CB 1.397 33.143 31.700 0.077 0.000 0.923 216 V N 1.860 121.768 119.914 -0.010 0.000 2.599 216 V HA -0.034 4.085 4.120 -0.000 0.000 0.300 216 V C 0.065 176.039 176.094 -0.200 0.000 1.034 216 V CA 0.064 62.268 62.300 -0.161 0.000 1.115 216 V CB -0.033 31.734 31.823 -0.093 0.000 0.934 216 V HN 0.653 nan 8.190 nan 0.000 0.485 217 D N 8.335 128.624 120.400 -0.184 0.000 2.380 217 D HA 0.399 5.039 4.640 -0.000 0.000 0.230 217 D C -1.593 174.586 176.300 -0.202 0.000 1.154 217 D CA -2.219 51.685 54.000 -0.161 0.000 0.859 217 D CB 1.817 42.566 40.800 -0.084 0.000 1.045 217 D HN 0.377 nan 8.370 nan 0.000 0.495 218 P HA -0.074 nan 4.420 nan 0.000 0.222 218 P C 0.937 178.196 177.300 -0.069 0.000 1.147 218 P CA 0.758 63.666 63.100 -0.319 0.000 0.790 218 P CB 0.159 31.660 31.700 -0.331 0.000 0.780 219 A N 0.244 123.028 122.820 -0.059 0.000 2.015 219 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 219 A C 2.124 179.709 177.584 0.001 0.000 1.163 219 A CA 0.996 53.020 52.037 -0.022 0.000 0.646 219 A CB -0.901 18.082 19.000 -0.029 0.000 0.806 219 A HN 0.134 nan 8.150 nan 0.000 0.448 220 R N -0.509 120.006 120.500 0.026 0.000 2.307 220 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 220 R C -0.240 176.154 176.300 0.157 0.000 1.000 220 R CA 0.660 56.805 56.100 0.075 0.000 1.023 220 R CB -0.174 30.208 30.300 0.138 0.000 0.908 220 R HN 0.295 nan 8.270 nan 0.000 0.473 221 T N 2.510 117.171 114.554 0.179 0.000 2.795 221 T HA 0.283 4.632 4.350 -0.000 0.000 0.282 221 T C -2.461 172.304 174.700 0.108 0.000 0.980 221 T CA -1.711 60.530 62.100 0.234 0.000 1.012 221 T CB 1.925 71.045 68.868 0.420 0.000 0.936 221 T HN -0.157 nan 8.240 nan 0.000 0.457 222 P HA 0.124 nan 4.420 nan 0.000 0.264 222 P C 0.635 177.931 177.300 -0.006 0.000 1.183 222 P CA -0.085 62.905 63.100 -0.184 0.000 0.763 222 P CB 0.377 31.689 31.700 -0.646 0.000 0.807 223 A N 6.527 129.351 122.820 0.006 0.000 1.915 223 A HA -0.194 4.125 4.320 -0.000 0.000 0.220 223 A C -0.365 177.347 177.584 0.214 0.000 1.198 223 A CA 2.004 54.110 52.037 0.114 0.000 0.647 223 A CB -2.532 16.512 19.000 0.072 0.000 0.825 223 A HN 0.521 nan 8.150 nan 0.000 0.456 224 P HA 0.108 nan 4.420 nan 0.000 0.226 224 P C 1.095 178.489 177.300 0.156 0.000 1.153 224 P CA 1.510 64.607 63.100 -0.006 0.000 0.777 224 P CB -0.113 31.420 31.700 -0.278 0.000 0.794 225 G N -1.528 107.346 108.800 0.123 0.000 2.213 225 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.236 225 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.236 225 G C 0.438 175.316 174.900 -0.036 0.000 0.991 225 G CA 0.311 45.305 45.100 -0.177 0.000 0.629 225 G HN 0.539 nan 8.290 nan 0.000 0.517 226 T N -0.313 114.289 114.554 0.081 0.000 2.899 226 T HA 0.666 5.015 4.350 -0.000 0.000 0.295 226 T C 1.468 176.302 174.700 0.225 0.000 1.033 226 T CA -0.083 62.120 62.100 0.172 0.000 1.084 226 T CB 1.750 70.778 68.868 0.266 0.000 0.979 226 T HN 0.270 nan 8.240 nan 0.000 0.532 227 L N 0.863 122.228 121.223 0.237 0.000 2.616 227 L HA 0.248 4.588 4.340 -0.000 0.000 0.229 227 L C 0.934 177.950 176.870 0.244 0.000 1.110 227 L CA -0.176 54.796 54.840 0.220 0.000 0.884 227 L CB -0.076 42.103 42.059 0.201 0.000 1.115 227 L HN 0.941 nan 8.230 nan 0.000 0.481 228 S N -2.419 113.414 115.700 0.221 0.000 2.565 228 S HA 0.330 4.800 4.470 -0.000 0.000 0.269 228 S C -0.628 173.880 174.600 -0.152 0.000 1.153 228 S CA -0.703 57.526 58.200 0.049 0.000 0.835 228 S CB 1.932 65.139 63.200 0.012 0.000 1.122 228 S HN -0.061 nan 8.310 nan 0.000 0.462 229 S N 0.349 115.850 115.700 -0.331 0.000 2.528 229 S HA 0.550 5.019 4.470 -0.000 0.000 0.277 229 S C 0.815 175.306 174.600 -0.181 0.000 1.297 229 S CA -0.122 57.866 58.200 -0.354 0.000 1.052 229 S CB 0.432 63.417 63.200 -0.358 0.000 0.917 229 S HN 1.449 nan 8.310 nan 0.000 0.492 230 A N 4.972 127.662 122.820 -0.217 0.000 2.415 230 A HA 0.244 4.564 4.320 -0.000 0.000 0.248 230 A C 1.802 179.291 177.584 -0.158 0.000 1.299 230 A CA -0.170 51.774 52.037 -0.154 0.000 0.899 230 A CB -0.326 18.567 19.000 -0.177 0.000 0.997 230 A HN 0.950 nan 8.150 nan 0.000 0.506 231 K N 0.558 120.862 120.400 -0.160 0.000 2.089 231 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 231 K C 1.621 178.172 176.600 -0.082 0.000 1.048 231 K CA 2.044 58.259 56.287 -0.120 0.000 0.926 231 K CB -0.172 32.264 32.500 -0.107 0.000 0.714 231 K HN 0.576 nan 8.250 nan 0.000 0.448 232 T N -1.930 112.581 114.554 -0.072 0.000 3.188 232 T HA 0.358 4.708 4.350 -0.000 0.000 0.250 232 T C 0.406 175.062 174.700 -0.074 0.000 1.077 232 T CA -0.051 62.011 62.100 -0.064 0.000 0.967 232 T CB 0.196 69.029 68.868 -0.057 0.000 1.006 232 T HN 0.252 nan 8.240 nan 0.000 0.552 233 A N 1.763 124.544 122.820 -0.066 0.000 2.466 233 A HA 0.603 4.922 4.320 -0.000 0.000 0.238 233 A C 0.650 178.203 177.584 -0.051 0.000 1.074 233 A CA -0.138 51.865 52.037 -0.057 0.000 0.774 233 A CB 0.091 19.078 19.000 -0.022 0.000 1.015 233 A HN 1.022 nan 8.150 nan 0.000 0.498 234 S N 0.506 116.172 115.700 -0.056 0.000 2.570 234 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 234 S C 0.561 175.132 174.600 -0.048 0.000 1.149 234 S CA -0.144 58.028 58.200 -0.047 0.000 0.837 234 S CB 1.227 64.396 63.200 -0.051 0.000 1.124 234 S HN 0.975 nan 8.310 nan 0.000 0.465 235 R N 0.788 121.264 120.500 -0.040 0.000 2.091 235 R HA -0.136 4.203 4.340 -0.000 0.000 0.238 235 R C 1.306 177.577 176.300 -0.049 0.000 1.136 235 R CA 2.371 58.444 56.100 -0.045 0.000 0.959 235 R CB -0.566 29.711 30.300 -0.038 0.000 0.856 235 R HN 0.766 nan 8.270 nan 0.000 0.437 236 E N 0.513 120.687 120.200 -0.044 0.000 2.077 236 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 236 E C 1.896 178.469 176.600 -0.046 0.000 0.989 236 E CA 1.540 57.915 56.400 -0.041 0.000 0.800 236 E CB 0.036 29.715 29.700 -0.035 0.000 0.746 236 E HN 0.374 nan 8.360 nan 0.000 0.452 237 K N -0.327 120.037 120.400 -0.061 0.000 2.057 237 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 237 K C 2.199 178.758 176.600 -0.069 0.000 1.049 237 K CA 1.203 57.445 56.287 -0.074 0.000 0.931 237 K CB -0.374 32.057 32.500 -0.114 0.000 0.714 237 K HN 0.235 nan 8.250 nan 0.000 0.440 238 G N 1.347 110.100 108.800 -0.078 0.000 2.422 238 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 238 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 238 G C 1.180 176.038 174.900 -0.070 0.000 1.146 238 G CA 0.689 45.734 45.100 -0.093 0.000 0.769 238 G HN 0.321 nan 8.290 nan 0.000 0.547 239 E N -0.398 119.769 120.200 -0.055 0.000 2.077 239 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 239 E C 2.366 178.956 176.600 -0.018 0.000 0.989 239 E CA 0.721 57.096 56.400 -0.041 0.000 0.800 239 E CB -0.151 29.527 29.700 -0.038 0.000 0.746 239 E HN 0.350 nan 8.360 nan 0.000 0.452 240 L N 1.178 122.396 121.223 -0.009 0.000 2.005 240 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 240 L C 2.057 178.958 176.870 0.052 0.000 1.072 240 L CA 1.533 56.384 54.840 0.018 0.000 0.744 240 L CB -0.373 41.696 42.059 0.017 0.000 0.895 240 L HN 0.094 nan 8.230 nan 0.000 0.433 241 I N -0.923 119.679 120.570 0.053 0.000 2.151 241 I HA -0.327 3.842 4.170 -0.000 0.000 0.243 241 I C 2.411 178.593 176.117 0.108 0.000 1.080 241 I CA 1.441 62.812 61.300 0.118 0.000 1.339 241 I CB -0.495 37.511 38.000 0.009 0.000 1.039 241 I HN 0.351 nan 8.210 nan 0.000 0.409 242 L N 0.644 121.885 121.223 0.031 0.000 2.012 242 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 242 L C 2.515 179.403 176.870 0.030 0.000 1.073 242 L CA 1.952 56.801 54.840 0.014 0.000 0.748 242 L CB -0.751 41.287 42.059 -0.035 0.000 0.891 242 L HN 0.192 nan 8.230 nan 0.000 0.431 243 E N -0.700 119.516 120.200 0.027 0.000 2.077 243 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 243 E C 2.263 178.895 176.600 0.053 0.000 0.989 243 E CA 1.582 57.999 56.400 0.028 0.000 0.800 243 E CB -0.393 29.320 29.700 0.021 0.000 0.746 243 E HN 0.430 nan 8.360 nan 0.000 0.452 244 V N 0.959 120.926 119.914 0.088 0.000 2.261 244 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 244 V C 2.627 178.811 176.094 0.149 0.000 1.047 244 V CA 1.636 64.010 62.300 0.125 0.000 1.015 244 V CB -0.618 31.303 31.823 0.163 0.000 0.642 244 V HN 0.330 nan 8.190 nan 0.000 0.446 245 C N -0.597 118.806 119.300 0.173 0.000 2.432 245 C HA -0.118 4.341 4.460 -0.000 0.000 0.277 245 C C 2.776 177.770 174.990 0.007 0.000 1.249 245 C CA 0.987 60.102 59.018 0.162 0.000 1.725 245 C CB -0.843 27.046 27.740 0.249 0.000 2.028 245 C HN 0.442 nan 8.230 nan 0.000 0.477 246 V N 0.525 120.442 119.914 0.006 0.000 2.287 246 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 246 V C 2.507 178.575 176.094 -0.042 0.000 1.053 246 V CA 2.357 64.633 62.300 -0.040 0.000 1.027 246 V CB -0.835 30.972 31.823 -0.027 0.000 0.646 246 V HN 0.536 nan 8.190 nan 0.000 0.447 247 Q N 0.739 120.540 119.800 0.000 0.000 2.050 247 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 247 Q C 2.188 178.200 176.000 0.020 0.000 0.980 247 Q CA 2.225 58.035 55.803 0.012 0.000 0.840 247 Q CB -0.960 27.799 28.738 0.035 0.000 0.898 247 Q HN 0.553 nan 8.270 nan 0.000 0.424 248 G N 0.300 109.136 108.800 0.060 0.000 2.418 248 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.217 248 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.217 248 G C 1.436 176.328 174.900 -0.012 0.000 1.158 248 G CA 0.998 46.199 45.100 0.169 0.000 0.771 248 G HN 0.415 nan 8.290 nan 0.000 0.545 249 I N 1.246 121.580 120.570 -0.393 0.000 2.286 249 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 249 I C 3.283 179.277 176.117 -0.204 0.000 1.104 249 I CA 0.816 61.766 61.300 -0.584 0.000 1.397 249 I CB -0.205 37.408 38.000 -0.646 0.000 1.072 249 I HN 0.227 nan 8.210 nan 0.000 0.417 250 A N 0.706 123.454 122.820 -0.120 0.000 1.908 250 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 250 A C 1.946 179.519 177.584 -0.019 0.000 1.181 250 A CA 2.248 54.253 52.037 -0.053 0.000 0.627 250 A CB -0.633 18.344 19.000 -0.038 0.000 0.818 250 A HN 0.347 nan 8.150 nan 0.000 0.445 251 D N -0.069 120.331 120.400 0.000 0.000 2.117 251 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 251 D C 2.265 178.585 176.300 0.034 0.000 0.987 251 D CA 1.545 55.561 54.000 0.026 0.000 0.829 251 D CB -0.503 40.326 40.800 0.049 0.000 0.961 251 D HN 0.424 nan 8.370 nan 0.000 0.460 252 A N 0.721 123.578 122.820 0.062 0.000 1.902 252 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 252 A C 2.378 179.958 177.584 -0.007 0.000 1.181 252 A CA 0.945 53.024 52.037 0.070 0.000 0.623 252 A CB -0.713 18.410 19.000 0.205 0.000 0.818 252 A HN 0.201 nan 8.150 nan 0.000 0.443 253 I N -1.099 119.467 120.570 -0.007 0.000 2.252 253 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 253 I C 2.729 178.866 176.117 0.033 0.000 1.102 253 I CA 1.296 62.605 61.300 0.015 0.000 1.385 253 I CB -0.336 37.707 38.000 0.073 0.000 1.064 253 I HN 0.266 nan 8.210 nan 0.000 0.414 254 R N 0.480 120.996 120.500 0.027 0.000 2.096 254 R HA -0.223 4.116 4.340 -0.000 0.000 0.235 254 R C 2.217 178.522 176.300 0.008 0.000 1.127 254 R CA 1.533 57.651 56.100 0.030 0.000 0.968 254 R CB -0.235 30.075 30.300 0.018 0.000 0.861 254 R HN 0.290 nan 8.270 nan 0.000 0.440 255 E N 0.925 121.114 120.200 -0.019 0.000 2.047 255 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 255 E C 1.531 178.078 176.600 -0.088 0.000 0.987 255 E CA 1.418 57.795 56.400 -0.039 0.000 0.799 255 E CB 0.103 29.782 29.700 -0.035 0.000 0.752 255 E HN 0.159 nan 8.360 nan 0.000 0.449 256 E N -0.864 119.226 120.200 -0.184 0.000 2.170 256 E HA -0.023 4.326 4.350 -0.000 0.000 0.191 256 E C -0.133 176.224 176.600 -0.406 0.000 0.981 256 E CA 0.474 56.644 56.400 -0.383 0.000 0.830 256 E CB 0.141 29.452 29.700 -0.649 0.000 0.775 256 E HN 0.237 nan 8.360 nan 0.000 0.470 257 F N 1.377 121.311 119.950 -0.026 0.000 2.531 257 F HA 0.325 4.852 4.527 -0.000 0.000 0.333 257 F C -2.260 173.519 175.800 -0.035 0.000 1.292 257 F CA -3.531 54.446 58.000 -0.039 0.000 1.184 257 F CB 0.806 39.776 39.000 -0.050 0.000 1.426 257 F HN -0.244 nan 8.300 nan 0.000 0.559 258 P HA 0.177 nan 4.420 nan 0.000 0.269 258 P C -2.115 175.214 177.300 0.049 0.000 1.209 258 P CA -0.773 62.365 63.100 0.062 0.000 0.776 258 P CB 0.159 31.880 31.700 0.035 0.000 0.876 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.104 63.100 0.007 0.000 0.800 259 P CB 0.000 31.700 31.700 0.000 0.000 0.726