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 1v7z_1_E 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 0.000 176.613 176.600 0.021 0.000 0.988 3 K CA 0.000 56.293 56.287 0.010 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 S N 0.491 116.220 115.700 0.047 0.000 2.568 4 S HA 0.086 4.549 4.470 -0.011 0.000 0.282 4 S C 1.091 175.708 174.600 0.029 0.000 1.338 4 S CA -0.217 58.034 58.200 0.085 0.000 1.045 4 S CB 0.660 63.951 63.200 0.152 0.000 0.873 4 S HN 0.483 nan 8.310 nan 0.000 0.516 5 V N 2.482 122.367 119.914 -0.048 0.000 3.647 5 V HA 0.451 4.565 4.120 -0.011 0.000 0.279 5 V C 0.003 175.941 176.094 -0.261 0.000 1.314 5 V CA 0.045 62.233 62.300 -0.187 0.000 1.125 5 V CB -1.016 30.623 31.823 -0.307 0.000 0.907 5 V HN 0.629 nan 8.190 nan 0.000 0.434 6 F N 0.098 120.064 119.950 0.027 0.000 2.411 6 F HA 0.489 5.011 4.527 -0.010 0.000 0.355 6 F C 1.493 177.319 175.800 0.043 0.000 1.117 6 F CA -0.165 57.854 58.000 0.031 0.000 1.139 6 F CB 1.729 40.742 39.000 0.020 0.000 1.120 6 F HN -0.198 nan 8.300 nan 0.000 0.493 7 V N 3.439 123.480 119.914 0.212 0.000 2.380 7 V HA -0.297 3.816 4.120 -0.011 0.000 0.251 7 V C 2.327 178.481 176.094 0.099 0.000 1.063 7 V CA 2.420 64.811 62.300 0.152 0.000 1.055 7 V CB -1.101 30.785 31.823 0.105 0.000 0.657 7 V HN 1.071 nan 8.190 nan 0.000 0.455 8 G N -0.779 108.090 108.800 0.115 0.000 2.448 8 G HA2 -0.201 3.752 3.960 -0.011 0.000 0.219 8 G HA3 -0.201 3.752 3.960 -0.011 0.000 0.219 8 G C 1.330 176.265 174.900 0.058 0.000 1.127 8 G CA 0.605 45.741 45.100 0.059 0.000 0.766 8 G HN 0.611 nan 8.290 nan 0.000 0.552 9 E N -0.466 119.795 120.200 0.101 0.000 2.479 9 E HA 0.231 4.575 4.350 -0.011 0.000 0.193 9 E C 0.317 176.963 176.600 0.077 0.000 1.049 9 E CA -0.346 56.103 56.400 0.082 0.000 0.870 9 E CB 0.263 30.029 29.700 0.111 0.000 0.944 9 E HN 0.334 nan 8.360 nan 0.000 0.492 10 L N 1.256 122.530 121.223 0.085 0.000 2.360 10 L HA 0.254 4.588 4.340 -0.011 0.000 0.271 10 L C 0.927 177.835 176.870 0.063 0.000 1.057 10 L CA -0.781 54.105 54.840 0.076 0.000 0.803 10 L CB 1.231 43.360 42.059 0.116 0.000 1.207 10 L HN 0.017 nan 8.230 nan 0.000 0.445 11 T N -2.936 111.640 114.554 0.036 0.000 2.828 11 T HA 0.024 4.368 4.350 -0.011 0.000 0.290 11 T C 1.242 175.985 174.700 0.070 0.000 1.019 11 T CA -0.618 61.496 62.100 0.024 0.000 1.031 11 T CB 0.840 69.659 68.868 -0.081 0.000 1.001 11 T HN 0.817 nan 8.240 nan 0.000 0.531 12 W N 1.091 122.400 121.300 0.017 0.000 2.402 12 W HA -0.026 4.628 4.660 -0.011 0.000 0.286 12 W C 1.096 177.656 176.519 0.069 0.000 1.221 12 W CA 0.523 57.885 57.345 0.028 0.000 1.257 12 W CB -0.736 28.717 29.460 -0.012 0.000 1.120 12 W HN 0.482 nan 8.180 nan 0.000 0.551 13 K N 1.397 121.368 120.400 -0.715 0.000 2.057 13 K HA -0.137 4.177 4.320 -0.011 0.000 0.206 13 K C 1.836 178.292 176.600 -0.240 0.000 1.050 13 K CA 1.836 57.715 56.287 -0.680 0.000 0.935 13 K CB -0.591 31.451 32.500 -0.764 0.000 0.715 13 K HN 0.370 nan 8.250 nan 0.000 0.439 14 E N -0.289 119.825 120.200 -0.142 0.000 2.077 14 E HA -0.201 4.143 4.350 -0.011 0.000 0.193 14 E C 1.984 178.591 176.600 0.012 0.000 0.989 14 E CA 1.050 57.417 56.400 -0.055 0.000 0.800 14 E CB -0.261 29.424 29.700 -0.024 0.000 0.746 14 E HN 0.288 nan 8.360 nan 0.000 0.452 15 Y N 1.925 122.203 120.300 -0.037 0.000 2.145 15 Y HA -0.245 4.298 4.550 -0.010 0.000 0.286 15 Y C 2.304 178.202 175.900 -0.004 0.000 1.145 15 Y CA 2.034 60.129 58.100 -0.008 0.000 1.148 15 Y CB -0.068 38.400 38.460 0.012 0.000 0.981 15 Y HN -0.015 nan 8.280 nan 0.000 0.507 16 E N 0.050 120.292 120.200 0.071 0.000 2.085 16 E HA -0.269 4.075 4.350 -0.011 0.000 0.194 16 E C 2.215 178.761 176.600 -0.090 0.000 0.994 16 E CA 1.276 57.684 56.400 0.014 0.000 0.801 16 E CB -0.353 29.448 29.700 0.168 0.000 0.743 16 E HN 0.580 nan 8.360 nan 0.000 0.453 17 A N 1.152 123.918 122.820 -0.091 0.000 1.930 17 A HA -0.129 4.185 4.320 -0.011 0.000 0.217 17 A C 2.143 179.657 177.584 -0.115 0.000 1.175 17 A CA 0.973 52.955 52.037 -0.092 0.000 0.627 17 A CB -0.319 18.630 19.000 -0.086 0.000 0.815 17 A HN 0.113 nan 8.150 nan 0.000 0.443 18 R N -0.356 120.051 120.500 -0.154 0.000 2.075 18 R HA -0.061 4.273 4.340 -0.011 0.000 0.232 18 R C 2.056 178.230 176.300 -0.210 0.000 1.126 18 R CA 1.452 57.450 56.100 -0.170 0.000 0.963 18 R CB -1.179 29.017 30.300 -0.173 0.000 0.858 18 R HN 0.433 nan 8.270 nan 0.000 0.435 19 V N 1.187 120.919 119.914 -0.304 0.000 2.548 19 V HA -0.130 3.984 4.120 -0.011 0.000 0.249 19 V C 2.458 178.466 176.094 -0.143 0.000 1.055 19 V CA 1.548 63.693 62.300 -0.258 0.000 1.065 19 V CB -0.763 30.867 31.823 -0.322 0.000 0.681 19 V HN 0.274 nan 8.190 nan 0.000 0.462 20 A N 0.206 122.957 122.820 -0.114 0.000 2.019 20 A HA -0.047 4.267 4.320 -0.011 0.000 0.219 20 A C 2.389 179.935 177.584 -0.063 0.000 1.164 20 A CA 1.668 53.666 52.037 -0.066 0.000 0.644 20 A CB -0.562 18.410 19.000 -0.047 0.000 0.805 20 A HN 0.556 nan 8.150 nan 0.000 0.449 21 A N -1.780 120.993 122.820 -0.078 0.000 2.019 21 A HA 0.283 4.596 4.320 -0.011 0.000 0.219 21 A C 2.143 179.688 177.584 -0.065 0.000 1.164 21 A CA 1.798 53.795 52.037 -0.067 0.000 0.644 21 A CB -0.804 18.153 19.000 -0.072 0.000 0.805 21 A HN 1.844 nan 8.150 nan 0.000 0.449 22 G N -0.610 108.143 108.800 -0.079 0.000 2.213 22 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.226 22 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.226 22 G C 0.229 175.076 174.900 -0.089 0.000 0.992 22 G CA 0.824 45.880 45.100 -0.073 0.000 0.632 22 G HN 0.971 nan 8.290 nan 0.000 0.511 23 D N -0.250 120.091 120.400 -0.098 0.000 2.623 23 D HA 0.360 4.994 4.640 -0.011 0.000 0.252 23 D C 0.622 176.832 176.300 -0.151 0.000 1.294 23 D CA -0.033 53.902 54.000 -0.109 0.000 0.824 23 D CB -0.709 40.053 40.800 -0.064 0.000 1.070 23 D HN 0.404 nan 8.370 nan 0.000 0.487 24 C N 1.157 120.353 119.300 -0.174 0.000 2.629 24 C HA 0.423 4.877 4.460 -0.011 0.000 0.410 24 C C 0.306 175.142 174.990 -0.256 0.000 1.339 24 C CA -0.199 58.706 59.018 -0.187 0.000 1.810 24 C CB -0.522 27.104 27.740 -0.191 0.000 2.549 24 C HN 0.224 nan 8.230 nan 0.000 0.589 25 V N 8.546 128.325 119.914 -0.226 0.000 2.394 25 V HA 0.420 4.534 4.120 -0.011 0.000 0.282 25 V C 0.218 176.219 176.094 -0.156 0.000 1.031 25 V CA -0.234 61.898 62.300 -0.279 0.000 0.881 25 V CB 1.286 32.998 31.823 -0.185 0.000 0.982 25 V HN 0.739 nan 8.190 nan 0.000 0.451 26 L N 5.632 126.770 121.223 -0.140 0.000 2.334 26 L HA 0.695 5.029 4.340 -0.011 0.000 0.273 26 L C -0.361 176.510 176.870 0.003 0.000 1.013 26 L CA -0.514 54.312 54.840 -0.023 0.000 0.816 26 L CB 1.909 43.997 42.059 0.049 0.000 1.278 26 L HN 0.492 nan 8.230 nan 0.000 0.431 27 M N 4.087 123.704 119.600 0.027 0.000 2.327 27 M HA 0.428 4.902 4.480 -0.011 0.000 0.298 27 M C -1.472 174.863 176.300 0.059 0.000 1.065 27 M CA -0.598 54.724 55.300 0.036 0.000 0.916 27 M CB 2.832 35.431 32.600 -0.001 0.000 1.630 27 M HN 0.264 nan 8.290 nan 0.000 0.442 28 L N 5.806 127.073 121.223 0.074 0.000 2.345 28 L HA 0.648 4.981 4.340 -0.011 0.000 0.274 28 L C -2.654 174.264 176.870 0.081 0.000 0.999 28 L CA -1.571 53.321 54.840 0.086 0.000 0.849 28 L CB 1.364 43.481 42.059 0.096 0.000 1.220 28 L HN 0.287 nan 8.230 nan 0.000 0.422 29 P HA 0.211 nan 4.420 nan 0.000 0.271 29 P C -1.180 176.177 177.300 0.094 0.000 1.216 29 P CA -0.056 63.093 63.100 0.082 0.000 0.771 29 P CB 1.086 32.836 31.700 0.083 0.000 0.864 30 V N 3.448 123.429 119.914 0.111 0.000 2.380 30 V HA 0.633 4.746 4.120 -0.011 0.000 0.286 30 V C 0.771 176.966 176.094 0.169 0.000 1.015 30 V CA -0.180 62.198 62.300 0.130 0.000 0.834 30 V CB 1.163 33.068 31.823 0.136 0.000 1.009 30 V HN 0.776 nan 8.190 nan 0.000 0.428 31 G N 2.932 111.813 108.800 0.136 0.000 3.175 31 G HA2 0.978 4.931 3.960 -0.011 0.000 0.153 31 G HA3 0.978 4.931 3.960 -0.011 0.000 0.153 31 G C -0.562 174.374 174.900 0.059 0.000 1.216 31 G CA -0.178 45.009 45.100 0.146 0.000 0.943 31 G HN 1.254 nan 8.290 nan 0.000 0.611 32 A N -1.831 120.970 122.820 -0.032 0.000 2.583 32 A HA 0.567 4.880 4.320 -0.011 0.000 0.292 32 A C -2.163 175.340 177.584 -0.135 0.000 1.045 32 A CA -0.477 51.450 52.037 -0.182 0.000 0.672 32 A CB 1.332 19.993 19.000 -0.566 0.000 1.283 32 A HN 1.366 nan 8.150 nan 0.000 0.419 33 L N 1.075 122.204 121.223 -0.157 0.000 2.276 33 L HA 0.805 5.139 4.340 -0.011 0.000 0.286 33 L C -0.184 176.687 176.870 0.001 0.000 1.024 33 L CA 0.323 55.109 54.840 -0.092 0.000 0.826 33 L CB 0.830 42.797 42.059 -0.155 0.000 1.211 33 L HN 0.795 nan 8.230 nan 0.000 0.422 34 E N 2.749 122.998 120.200 0.082 0.000 2.335 34 E HA 0.288 4.631 4.350 -0.011 0.000 0.280 34 E C -1.374 175.302 176.600 0.127 0.000 0.918 34 E CA -0.832 55.619 56.400 0.086 0.000 0.765 34 E CB 1.391 31.152 29.700 0.102 0.000 1.218 34 E HN 0.663 nan 8.360 nan 0.000 0.425 35 Q N 2.291 122.097 119.800 0.010 0.000 2.304 35 Q HA 0.016 4.349 4.340 -0.011 0.000 0.301 35 Q C -0.980 174.950 176.000 -0.117 0.000 1.063 35 Q CA 1.043 56.821 55.803 -0.042 0.000 0.947 35 Q CB 0.238 28.864 28.738 -0.187 0.000 1.201 35 Q HN 0.518 nan 8.270 nan 0.000 0.389 36 H N 2.113 121.123 119.070 -0.101 0.000 2.624 36 H HA 0.496 5.043 4.556 -0.015 0.000 0.233 36 H C 0.227 175.368 175.328 -0.312 0.000 1.376 36 H CA 0.350 56.246 56.048 -0.255 0.000 1.137 36 H CB 0.678 30.311 29.762 -0.215 0.000 1.867 36 H HN 1.124 nan 8.280 nan 0.000 0.547 37 G N -0.439 108.286 108.800 -0.125 0.000 2.725 37 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.220 37 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.220 37 G C 0.421 175.385 174.900 0.108 0.000 1.357 37 G CA -0.166 44.930 45.100 -0.008 0.000 0.866 37 G HN 0.633 nan 8.290 nan 0.000 0.548 38 H N 0.346 119.425 119.070 0.016 0.000 2.529 38 H HA -0.021 4.547 4.556 0.021 0.000 0.277 38 H C 1.982 177.340 175.328 0.051 0.000 0.999 38 H CA 1.194 57.274 56.048 0.054 0.000 1.256 38 H CB 0.155 29.983 29.762 0.110 0.000 1.402 38 H HN 0.670 nan 8.280 nan 0.000 0.566 39 H N -1.509 117.657 119.070 0.160 0.000 2.652 39 H HA 0.307 4.858 4.556 -0.008 0.000 0.274 39 H C 0.358 175.727 175.328 0.070 0.000 1.021 39 H CA -0.130 55.976 56.048 0.097 0.000 1.187 39 H CB 0.648 30.454 29.762 0.074 0.000 1.505 39 H HN 0.153 nan 8.280 nan 0.000 0.530 40 M N 1.645 121.067 119.600 -0.298 0.000 2.575 40 M HA 0.349 4.822 4.480 -0.011 0.000 0.284 40 M C -0.410 175.830 176.300 -0.100 0.000 1.253 40 M CA -0.873 54.319 55.300 -0.180 0.000 0.861 40 M CB 3.033 35.458 32.600 -0.292 0.000 1.733 40 M HN 0.312 nan 8.290 nan 0.000 0.462 41 C N 0.608 119.871 119.300 -0.061 0.000 2.480 41 C HA 0.452 4.905 4.460 -0.011 0.000 0.344 41 C C 1.222 176.195 174.990 -0.028 0.000 1.380 41 C CA -0.573 58.419 59.018 -0.042 0.000 2.386 41 C CB 0.136 27.846 27.740 -0.050 0.000 2.210 41 C HN 1.018 nan 8.230 nan 0.000 0.640 42 M N 1.419 121.019 119.600 0.001 0.000 2.441 42 M HA 0.069 4.543 4.480 -0.011 0.000 0.244 42 M C 1.505 177.824 176.300 0.031 0.000 1.122 42 M CA 0.497 55.842 55.300 0.074 0.000 1.041 42 M CB -0.593 32.041 32.600 0.057 0.000 1.438 42 M HN 0.926 nan 8.290 nan 0.000 0.484 43 N N -0.189 118.476 118.700 -0.058 0.000 2.276 43 N HA 0.047 4.780 4.740 -0.011 0.000 0.212 43 N C 0.974 176.421 175.510 -0.105 0.000 1.127 43 N CA -0.241 52.755 53.050 -0.091 0.000 0.834 43 N CB 0.264 38.674 38.487 -0.129 0.000 1.014 43 N HN -0.008 nan 8.380 nan 0.000 0.491 44 V N 1.601 121.414 119.914 -0.167 0.000 2.278 44 V HA -0.291 3.823 4.120 -0.011 0.000 0.251 44 V C 1.499 177.586 176.094 -0.012 0.000 1.062 44 V CA 2.032 64.216 62.300 -0.195 0.000 1.038 44 V CB -0.461 31.012 31.823 -0.583 0.000 0.646 44 V HN 0.391 nan 8.190 nan 0.000 0.447 45 D N -0.771 119.687 120.400 0.096 0.000 2.348 45 D HA -0.051 4.582 4.640 -0.011 0.000 0.216 45 D C 1.867 178.276 176.300 0.181 0.000 0.970 45 D CA 0.683 54.845 54.000 0.269 0.000 0.889 45 D CB 0.095 41.136 40.800 0.402 0.000 0.912 45 D HN 0.378 nan 8.370 nan 0.000 0.524 46 V N 0.227 120.179 119.914 0.063 0.000 2.436 46 V HA -0.055 4.059 4.120 -0.011 0.000 0.240 46 V C 2.540 178.636 176.094 0.003 0.000 1.040 46 V CA 0.515 62.827 62.300 0.020 0.000 1.052 46 V CB -0.282 31.510 31.823 -0.051 0.000 0.707 46 V HN 0.147 nan 8.190 nan 0.000 0.469 47 L N -0.314 120.882 121.223 -0.045 0.000 2.013 47 L HA -0.221 4.113 4.340 -0.011 0.000 0.212 47 L C 2.447 179.344 176.870 0.045 0.000 1.073 47 L CA 1.728 56.527 54.840 -0.067 0.000 0.753 47 L CB -0.545 41.385 42.059 -0.216 0.000 0.890 47 L HN 0.314 nan 8.230 nan 0.000 0.432 48 L N -0.311 120.935 121.223 0.039 0.000 1.988 48 L HA -0.116 4.217 4.340 -0.011 0.000 0.207 48 L C -0.095 176.626 176.870 -0.249 0.000 1.071 48 L CA 1.256 56.068 54.840 -0.047 0.000 0.744 48 L CB -2.045 40.031 42.059 0.029 0.000 0.893 48 L HN 0.232 nan 8.230 nan 0.000 0.433 49 P HA -0.113 nan 4.420 nan 0.000 0.220 49 P C 1.477 178.728 177.300 -0.083 0.000 1.148 49 P CA 1.402 64.363 63.100 -0.230 0.000 0.803 49 P CB -0.132 31.567 31.700 -0.002 0.000 0.782 50 T N 0.341 114.897 114.554 0.003 0.000 2.708 50 T HA -0.086 4.257 4.350 -0.011 0.000 0.266 50 T C 2.080 176.841 174.700 0.101 0.000 1.037 50 T CA 1.805 63.959 62.100 0.089 0.000 1.146 50 T CB -0.800 68.137 68.868 0.115 0.000 0.865 50 T HN 0.091 nan 8.240 nan 0.000 0.435 51 A N 0.866 123.730 122.820 0.074 0.000 1.933 51 A HA -0.025 4.289 4.320 -0.011 0.000 0.218 51 A C 2.564 180.132 177.584 -0.026 0.000 1.175 51 A CA 1.232 53.311 52.037 0.069 0.000 0.628 51 A CB -0.891 18.160 19.000 0.086 0.000 0.814 51 A HN 0.364 nan 8.150 nan 0.000 0.444 52 V N -1.090 118.760 119.914 -0.107 0.000 2.358 52 V HA -0.283 3.830 4.120 -0.011 0.000 0.246 52 V C 2.621 178.651 176.094 -0.107 0.000 1.047 52 V CA 1.875 64.093 62.300 -0.136 0.000 1.035 52 V CB -1.104 30.580 31.823 -0.232 0.000 0.658 52 V HN 0.700 nan 8.190 nan 0.000 0.452 53 C N -0.189 119.058 119.300 -0.088 0.000 2.413 53 C HA -0.189 4.265 4.460 -0.011 0.000 0.276 53 C C 2.838 177.750 174.990 -0.130 0.000 1.248 53 C CA 1.642 60.607 59.018 -0.088 0.000 1.742 53 C CB -0.867 26.844 27.740 -0.048 0.000 2.017 53 C HN 0.604 nan 8.230 nan 0.000 0.481 54 K N 0.432 120.762 120.400 -0.117 0.000 2.032 54 K HA -0.178 4.135 4.320 -0.011 0.000 0.209 54 K C 2.243 178.763 176.600 -0.133 0.000 1.048 54 K CA 1.562 57.736 56.287 -0.189 0.000 0.927 54 K CB -0.169 32.323 32.500 -0.013 0.000 0.712 54 K HN 0.422 nan 8.250 nan 0.000 0.441 55 R N -0.018 120.433 120.500 -0.083 0.000 2.075 55 R HA -0.058 4.275 4.340 -0.011 0.000 0.232 55 R C 2.301 178.553 176.300 -0.080 0.000 1.126 55 R CA 1.188 57.245 56.100 -0.071 0.000 0.963 55 R CB -0.229 30.035 30.300 -0.060 0.000 0.858 55 R HN 0.039 nan 8.270 nan 0.000 0.435 56 V N 0.893 120.752 119.914 -0.092 0.000 2.343 56 V HA -0.244 3.870 4.120 -0.011 0.000 0.247 56 V C 2.358 178.400 176.094 -0.087 0.000 1.051 56 V CA 2.021 64.267 62.300 -0.090 0.000 1.036 56 V CB -0.682 31.079 31.823 -0.104 0.000 0.654 56 V HN 0.430 nan 8.190 nan 0.000 0.451 57 A N -0.469 122.285 122.820 -0.111 0.000 1.933 57 A HA -0.247 4.066 4.320 -0.011 0.000 0.218 57 A C 2.152 179.674 177.584 -0.104 0.000 1.175 57 A CA 1.875 53.840 52.037 -0.120 0.000 0.628 57 A CB -0.476 18.413 19.000 -0.185 0.000 0.814 57 A HN 0.626 nan 8.150 nan 0.000 0.444 58 E N -0.572 119.567 120.200 -0.103 0.000 2.085 58 E HA -0.185 4.159 4.350 -0.011 0.000 0.194 58 E C 2.357 178.924 176.600 -0.056 0.000 0.994 58 E CA 1.129 57.484 56.400 -0.075 0.000 0.801 58 E CB -0.143 29.518 29.700 -0.064 0.000 0.743 58 E HN 0.496 nan 8.360 nan 0.000 0.453 59 R N 0.363 120.830 120.500 -0.054 0.000 2.073 59 R HA -0.044 4.289 4.340 -0.011 0.000 0.229 59 R C 2.449 178.727 176.300 -0.036 0.000 1.120 59 R CA 1.306 57.381 56.100 -0.041 0.000 0.967 59 R CB -0.179 30.097 30.300 -0.040 0.000 0.862 59 R HN 0.346 nan 8.270 nan 0.000 0.436 60 I N -3.697 116.849 120.570 -0.040 0.000 4.018 60 I HA 0.382 4.546 4.170 -0.011 0.000 0.337 60 I C 0.566 176.663 176.117 -0.034 0.000 1.327 60 I CA 0.333 61.615 61.300 -0.029 0.000 1.100 60 I CB 0.788 38.776 38.000 -0.019 0.000 1.025 60 I HN 0.140 nan 8.210 nan 0.000 0.396 61 G N 1.991 110.763 108.800 -0.046 0.000 2.225 61 G HA2 -0.129 3.825 3.960 -0.011 0.000 0.264 61 G HA3 -0.129 3.825 3.960 -0.011 0.000 0.264 61 G C 0.180 175.043 174.900 -0.061 0.000 1.060 61 G CA 0.170 45.239 45.100 -0.052 0.000 0.833 61 G HN 0.939 nan 8.290 nan 0.000 0.498 62 A N -0.936 121.843 122.820 -0.069 0.000 2.261 62 A HA 0.962 5.276 4.320 -0.011 0.000 0.323 62 A C 0.223 177.755 177.584 -0.087 0.000 1.107 62 A CA -0.633 51.360 52.037 -0.075 0.000 0.883 62 A CB 1.070 20.031 19.000 -0.064 0.000 1.251 62 A HN 0.865 nan 8.150 nan 0.000 0.502 63 L N -0.170 121.012 121.223 -0.068 0.000 2.341 63 L HA 0.605 4.938 4.340 -0.011 0.000 0.267 63 L C -1.115 175.726 176.870 -0.049 0.000 1.009 63 L CA -0.988 53.820 54.840 -0.053 0.000 0.819 63 L CB 2.135 44.212 42.059 0.031 0.000 1.323 63 L HN 0.394 nan 8.230 nan 0.000 0.425 64 V N 2.691 122.553 119.914 -0.088 0.000 2.409 64 V HA 0.408 4.522 4.120 -0.011 0.000 0.291 64 V C 0.279 176.443 176.094 0.117 0.000 1.020 64 V CA -0.616 61.655 62.300 -0.048 0.000 0.848 64 V CB 1.600 33.268 31.823 -0.259 0.000 0.990 64 V HN 0.628 nan 8.190 nan 0.000 0.430 65 M N 5.039 124.715 119.600 0.128 0.000 2.228 65 M HA 0.390 4.864 4.480 -0.011 0.000 0.326 65 M C -2.335 174.061 176.300 0.160 0.000 1.122 65 M CA -2.217 53.166 55.300 0.140 0.000 1.161 65 M CB 0.197 32.867 32.600 0.116 0.000 1.437 65 M HN 0.275 nan 8.290 nan 0.000 0.465 66 P HA 0.059 nan 4.420 nan 0.000 0.264 66 P C 0.029 177.378 177.300 0.083 0.000 1.183 66 P CA 0.140 63.293 63.100 0.090 0.000 0.763 66 P CB 0.172 31.903 31.700 0.052 0.000 0.807 67 G N 3.130 111.972 108.800 0.070 0.000 2.503 67 G HA2 0.353 4.307 3.960 -0.011 0.000 0.257 67 G HA3 0.353 4.307 3.960 -0.011 0.000 0.257 67 G C -0.432 174.500 174.900 0.053 0.000 1.214 67 G CA -0.719 44.421 45.100 0.066 0.000 0.839 67 G HN 0.430 nan 8.290 nan 0.000 0.559 68 L N 1.952 123.215 121.223 0.066 0.000 2.361 68 L HA 0.114 4.447 4.340 -0.011 0.000 0.278 68 L C 1.243 178.133 176.870 0.033 0.000 1.113 68 L CA -0.468 54.416 54.840 0.074 0.000 0.849 68 L CB 1.198 43.316 42.059 0.097 0.000 1.155 68 L HN 0.563 nan 8.230 nan 0.000 0.452 69 Q N 2.645 122.442 119.800 -0.006 0.000 2.354 69 Q HA 0.070 4.403 4.340 -0.011 0.000 0.203 69 Q C -0.544 175.215 176.000 -0.402 0.000 0.933 69 Q CA 0.927 56.599 55.803 -0.219 0.000 0.901 69 Q CB 0.264 28.803 28.738 -0.331 0.000 1.007 69 Q HN 0.521 nan 8.270 nan 0.000 0.495 70 Y N -0.536 119.764 120.300 -0.000 0.000 2.376 70 Y HA 0.627 5.168 4.550 -0.014 0.000 0.340 70 Y C 0.688 176.580 175.900 -0.014 0.000 0.965 70 Y CA -0.808 57.278 58.100 -0.023 0.000 1.078 70 Y CB 2.021 40.469 38.460 -0.020 0.000 1.193 70 Y HN -0.098 nan 8.280 nan 0.000 0.452 71 G N 0.567 109.410 108.800 0.071 0.000 3.175 71 G HA2 0.302 4.256 3.960 -0.011 0.000 0.255 71 G HA3 0.302 4.256 3.960 -0.011 0.000 0.255 71 G C -1.902 173.058 174.900 0.101 0.000 1.352 71 G CA -0.767 44.381 45.100 0.080 0.000 1.037 71 G HN 0.476 nan 8.290 nan 0.000 0.556 72 Y N 0.833 121.194 120.300 0.102 0.000 2.426 72 Y HA 0.309 4.854 4.550 -0.008 0.000 0.344 72 Y C 1.175 177.169 175.900 0.157 0.000 1.256 72 Y CA -0.033 58.095 58.100 0.048 0.000 1.451 72 Y CB 0.536 39.010 38.460 0.023 0.000 1.342 72 Y HN 0.362 nan 8.280 nan 0.000 0.600 73 K N 2.854 122.653 120.400 -1.000 0.000 2.477 73 K HA -0.059 4.255 4.320 -0.011 0.000 0.275 73 K C 0.236 176.748 176.600 -0.148 0.000 1.054 73 K CA 0.472 56.392 56.287 -0.613 0.000 1.135 73 K CB 0.085 32.086 32.500 -0.833 0.000 0.854 73 K HN 0.598 nan 8.250 nan 0.000 0.484 74 S N 3.276 118.998 115.700 0.036 0.000 2.546 74 S HA -0.040 4.424 4.470 -0.011 0.000 0.290 74 S C -0.257 174.389 174.600 0.077 0.000 1.290 74 S CA -0.431 57.828 58.200 0.099 0.000 1.069 74 S CB 0.352 63.580 63.200 0.046 0.000 0.846 74 S HN 0.292 nan 8.310 nan 0.000 0.495 75 Q N 2.961 122.797 119.800 0.060 0.000 2.266 75 Q HA 0.226 4.560 4.340 -0.011 0.000 0.261 75 Q C 0.947 176.915 176.000 -0.054 0.000 0.985 75 Q CA -0.473 55.370 55.803 0.067 0.000 0.873 75 Q CB 1.385 30.192 28.738 0.115 0.000 1.306 75 Q HN 0.923 nan 8.270 nan 0.000 0.447 76 Q N 2.241 121.993 119.800 -0.079 0.000 2.077 76 Q HA -0.198 4.135 4.340 -0.011 0.000 0.206 76 Q C 0.730 176.519 176.000 -0.351 0.000 0.989 76 Q CA 1.964 57.685 55.803 -0.137 0.000 0.853 76 Q CB 0.247 28.868 28.738 -0.196 0.000 0.907 76 Q HN 0.440 nan 8.270 nan 0.000 0.418 77 K N -0.630 119.419 120.400 -0.585 0.000 2.486 77 K HA -0.010 4.303 4.320 -0.011 0.000 0.194 77 K C 1.390 177.721 176.600 -0.448 0.000 1.033 77 K CA 1.018 56.800 56.287 -0.842 0.000 1.004 77 K CB 0.378 32.415 32.500 -0.772 0.000 0.798 77 K HN 0.291 nan 8.250 nan 0.000 0.495 78 S N -2.612 112.867 115.700 -0.368 0.000 2.679 78 S HA 0.153 4.617 4.470 -0.011 0.000 0.258 78 S C 1.150 175.503 174.600 -0.411 0.000 1.068 78 S CA -0.102 57.830 58.200 -0.448 0.000 1.115 78 S CB 1.322 64.149 63.200 -0.621 0.000 1.078 78 S HN 0.190 nan 8.310 nan 0.000 0.603 79 G N -0.216 108.337 108.800 -0.413 0.000 4.162 79 G HA2 0.512 4.466 3.960 -0.011 0.000 0.252 79 G HA3 0.512 4.466 3.960 -0.011 0.000 0.252 79 G C 0.905 175.456 174.900 -0.582 0.000 1.064 79 G CA 0.003 44.626 45.100 -0.794 0.000 0.850 79 G HN 1.291 nan 8.290 nan 0.000 0.454 80 G N -0.501 108.174 108.800 -0.209 0.000 2.383 80 G HA2 0.330 4.284 3.960 -0.011 0.000 0.229 80 G HA3 0.330 4.284 3.960 -0.011 0.000 0.229 80 G C 1.092 176.149 174.900 0.261 0.000 1.089 80 G CA 0.977 46.075 45.100 -0.002 0.000 0.640 80 G HN 2.389 nan 8.290 nan 0.000 0.510 81 G N -0.955 107.941 108.800 0.161 0.000 2.465 81 G HA2 0.208 4.162 3.960 -0.011 0.000 0.681 81 G HA3 0.208 4.162 3.960 -0.011 0.000 0.681 81 G C -0.110 174.971 174.900 0.302 0.000 1.340 81 G CA 0.570 45.866 45.100 0.327 0.000 0.884 81 G HN 0.842 nan 8.290 nan 0.000 0.650 82 N N 0.077 118.937 118.700 0.267 0.000 2.449 82 N HA -0.080 4.654 4.740 -0.011 0.000 0.191 82 N C 1.674 177.281 175.510 0.161 0.000 1.161 82 N CA 0.737 53.881 53.050 0.156 0.000 0.863 82 N CB -0.081 38.453 38.487 0.080 0.000 0.980 82 N HN 0.743 nan 8.380 nan 0.000 0.458 83 H N -1.428 117.709 119.070 0.112 0.000 2.548 83 H HA 0.042 4.594 4.556 -0.007 0.000 0.268 83 H C 0.053 175.368 175.328 -0.022 0.000 0.975 83 H CA -0.236 55.820 56.048 0.014 0.000 1.195 83 H CB -0.691 29.034 29.762 -0.063 0.000 1.397 83 H HN -0.022 nan 8.280 nan 0.000 0.572 84 F N 3.117 122.777 119.950 -0.483 0.000 2.506 84 F HA 0.252 4.766 4.527 -0.022 0.000 0.351 84 F C -1.530 174.199 175.800 -0.118 0.000 1.136 84 F CA -1.952 55.861 58.000 -0.312 0.000 1.298 84 F CB 0.275 39.111 39.000 -0.272 0.000 1.145 84 F HN 0.057 nan 8.300 nan 0.000 0.593 85 P HA 0.229 nan 4.420 nan 0.000 0.270 85 P C 0.678 178.034 177.300 0.094 0.000 1.223 85 P CA 0.719 63.863 63.100 0.073 0.000 0.785 85 P CB 0.749 32.481 31.700 0.053 0.000 0.923 86 G N 0.728 109.568 108.800 0.066 0.000 2.900 86 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.223 86 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.223 86 G C 0.355 175.294 174.900 0.066 0.000 1.293 86 G CA 0.400 45.537 45.100 0.062 0.000 0.792 86 G HN 0.687 nan 8.290 nan 0.000 0.527 87 T N 2.651 117.246 114.554 0.068 0.000 2.822 87 T HA 0.426 4.770 4.350 -0.011 0.000 0.288 87 T C 0.116 174.852 174.700 0.061 0.000 0.991 87 T CA 1.477 63.610 62.100 0.055 0.000 1.176 87 T CB 0.539 69.437 68.868 0.050 0.000 0.951 87 T HN 0.508 nan 8.240 nan 0.000 0.526 88 T N 4.157 118.760 114.554 0.082 0.000 2.963 88 T HA 0.404 4.748 4.350 -0.011 0.000 0.328 88 T C -0.304 174.473 174.700 0.129 0.000 1.048 88 T CA -0.643 61.528 62.100 0.118 0.000 1.033 88 T CB 0.861 69.866 68.868 0.229 0.000 1.010 88 T HN 0.458 nan 8.240 nan 0.000 0.469 89 S N 3.043 118.758 115.700 0.025 0.000 2.501 89 S HA 0.640 5.103 4.470 -0.011 0.000 0.301 89 S C 0.012 174.578 174.600 -0.057 0.000 1.096 89 S CA -0.883 57.301 58.200 -0.026 0.000 1.063 89 S CB 1.055 64.186 63.200 -0.114 0.000 1.042 89 S HN 0.496 nan 8.310 nan 0.000 0.494 90 L N 1.927 123.127 121.223 -0.039 0.000 2.399 90 L HA 0.388 4.722 4.340 -0.011 0.000 0.266 90 L C 0.076 176.909 176.870 -0.062 0.000 1.114 90 L CA -0.941 53.874 54.840 -0.042 0.000 0.804 90 L CB 0.436 42.501 42.059 0.009 0.000 1.146 90 L HN 0.505 nan 8.230 nan 0.000 0.451 91 D N 1.194 121.567 120.400 -0.044 0.000 2.400 91 D HA 0.051 4.685 4.640 -0.011 0.000 0.238 91 D C 1.049 177.326 176.300 -0.038 0.000 1.157 91 D CA 0.453 54.445 54.000 -0.015 0.000 0.889 91 D CB 1.318 42.109 40.800 -0.014 0.000 1.199 91 D HN 0.695 nan 8.370 nan 0.000 0.436 92 G N 0.996 109.721 108.800 -0.126 0.000 2.446 92 G HA2 -0.256 3.698 3.960 -0.011 0.000 0.217 92 G HA3 -0.256 3.698 3.960 -0.011 0.000 0.217 92 G C 1.437 176.273 174.900 -0.107 0.000 1.168 92 G CA 1.202 45.978 45.100 -0.540 0.000 0.771 92 G HN 0.545 nan 8.290 nan 0.000 0.551 93 A N 0.196 123.014 122.820 -0.005 0.000 1.940 93 A HA -0.030 4.284 4.320 -0.011 0.000 0.219 93 A C 2.541 180.139 177.584 0.023 0.000 1.176 93 A CA 2.507 54.565 52.037 0.034 0.000 0.631 93 A CB -0.870 18.147 19.000 0.029 0.000 0.814 93 A HN 0.331 nan 8.150 nan 0.000 0.446 94 T N -0.078 114.478 114.554 0.003 0.000 2.737 94 T HA -0.104 4.240 4.350 -0.011 0.000 0.265 94 T C 1.836 176.551 174.700 0.025 0.000 1.038 94 T CA 1.430 63.533 62.100 0.006 0.000 1.144 94 T CB -0.341 68.521 68.868 -0.010 0.000 0.866 94 T HN 0.315 nan 8.240 nan 0.000 0.434 95 L N 1.189 122.429 121.223 0.028 0.000 2.027 95 L HA -0.020 4.313 4.340 -0.011 0.000 0.206 95 L C 2.500 179.425 176.870 0.091 0.000 1.074 95 L CA 1.864 56.745 54.840 0.069 0.000 0.745 95 L CB -1.370 40.739 42.059 0.083 0.000 0.898 95 L HN 0.154 nan 8.230 nan 0.000 0.433 96 T N -0.362 114.256 114.554 0.107 0.000 2.684 96 T HA -0.153 4.191 4.350 -0.011 0.000 0.267 96 T C 1.656 176.392 174.700 0.060 0.000 1.036 96 T CA 1.454 63.620 62.100 0.110 0.000 1.148 96 T CB -0.906 68.044 68.868 0.136 0.000 0.863 96 T HN 0.612 nan 8.240 nan 0.000 0.436 97 G N 0.592 109.419 108.800 0.045 0.000 2.422 97 G HA2 -0.182 3.771 3.960 -0.011 0.000 0.218 97 G HA3 -0.182 3.771 3.960 -0.011 0.000 0.218 97 G C 1.706 176.619 174.900 0.021 0.000 1.140 97 G CA 1.348 46.463 45.100 0.025 0.000 0.775 97 G HN 0.447 nan 8.290 nan 0.000 0.545 98 T N 0.821 115.395 114.554 0.033 0.000 2.737 98 T HA -0.095 4.249 4.350 -0.011 0.000 0.265 98 T C 2.570 177.290 174.700 0.034 0.000 1.038 98 T CA 1.186 63.306 62.100 0.035 0.000 1.144 98 T CB -0.251 68.648 68.868 0.051 0.000 0.866 98 T HN 0.058 nan 8.240 nan 0.000 0.434 99 V N 1.605 121.546 119.914 0.044 0.000 2.343 99 V HA -0.232 3.881 4.120 -0.011 0.000 0.247 99 V C 2.654 178.749 176.094 0.002 0.000 1.051 99 V CA 1.933 64.256 62.300 0.038 0.000 1.036 99 V CB -0.709 31.147 31.823 0.055 0.000 0.654 99 V HN 0.504 nan 8.190 nan 0.000 0.451 100 Q N -0.252 119.544 119.800 -0.007 0.000 2.061 100 Q HA -0.269 4.064 4.340 -0.011 0.000 0.204 100 Q C 1.946 177.913 176.000 -0.055 0.000 0.984 100 Q CA 2.216 57.994 55.803 -0.040 0.000 0.846 100 Q CB -0.135 28.587 28.738 -0.027 0.000 0.902 100 Q HN 0.632 nan 8.270 nan 0.000 0.421 101 D N 0.291 120.673 120.400 -0.031 0.000 2.117 101 D HA -0.124 4.510 4.640 -0.011 0.000 0.198 101 D C 1.902 178.175 176.300 -0.045 0.000 0.982 101 D CA 1.061 55.041 54.000 -0.034 0.000 0.828 101 D CB -0.160 40.631 40.800 -0.014 0.000 0.967 101 D HN 0.362 nan 8.370 nan 0.000 0.464 102 I N 0.564 121.119 120.570 -0.025 0.000 2.226 102 I HA -0.212 3.951 4.170 -0.011 0.000 0.245 102 I C 2.324 178.412 176.117 -0.049 0.000 1.100 102 I CA 0.710 62.000 61.300 -0.015 0.000 1.374 102 I CB -0.112 37.903 38.000 0.025 0.000 1.057 102 I HN -0.045 nan 8.210 nan 0.000 0.413 103 I N 0.340 120.858 120.570 -0.087 0.000 2.226 103 I HA -0.305 3.859 4.170 -0.011 0.000 0.245 103 I C 2.791 178.733 176.117 -0.292 0.000 1.100 103 I CA 1.206 62.380 61.300 -0.210 0.000 1.374 103 I CB -0.440 37.377 38.000 -0.304 0.000 1.057 103 I HN 0.206 nan 8.210 nan 0.000 0.413 104 R N 1.029 121.401 120.500 -0.214 0.000 2.096 104 R HA -0.212 4.122 4.340 -0.011 0.000 0.240 104 R C 2.166 178.366 176.300 -0.168 0.000 1.139 104 R CA 1.705 57.696 56.100 -0.181 0.000 0.952 104 R CB -0.112 30.118 30.300 -0.117 0.000 0.854 104 R HN 0.322 nan 8.270 nan 0.000 0.436 105 E N 0.639 120.736 120.200 -0.171 0.000 2.072 105 E HA -0.160 4.184 4.350 -0.011 0.000 0.191 105 E C 2.186 178.452 176.600 -0.557 0.000 0.985 105 E CA 0.995 57.234 56.400 -0.270 0.000 0.801 105 E CB -0.156 29.437 29.700 -0.178 0.000 0.750 105 E HN 0.427 nan 8.360 nan 0.000 0.452 106 L N 0.586 121.621 121.223 -0.313 0.000 2.046 106 L HA -0.174 4.160 4.340 -0.011 0.000 0.208 106 L C 2.592 179.493 176.870 0.051 0.000 1.077 106 L CA 1.158 55.925 54.840 -0.122 0.000 0.747 106 L CB -0.571 41.611 42.059 0.205 0.000 0.896 106 L HN 0.066 nan 8.230 nan 0.000 0.432 107 A N 0.097 122.967 122.820 0.083 0.000 1.933 107 A HA -0.248 4.065 4.320 -0.011 0.000 0.218 107 A C 2.439 180.066 177.584 0.072 0.000 1.175 107 A CA 1.744 53.883 52.037 0.169 0.000 0.628 107 A CB -0.596 18.399 19.000 -0.009 0.000 0.814 107 A HN 0.367 nan 8.150 nan 0.000 0.444 108 R N -0.740 119.739 120.500 -0.035 0.000 2.105 108 R HA -0.195 4.139 4.340 -0.011 0.000 0.239 108 R C 1.850 178.224 176.300 0.123 0.000 1.135 108 R CA 1.910 58.015 56.100 0.009 0.000 0.967 108 R CB -0.509 29.772 30.300 -0.031 0.000 0.861 108 R HN 0.801 nan 8.270 nan 0.000 0.442 109 H N -1.858 117.293 119.070 0.136 0.000 2.489 109 H HA 0.026 4.575 4.556 -0.011 0.000 0.293 109 H C 1.243 176.639 175.328 0.114 0.000 1.066 109 H CA 0.368 56.518 56.048 0.170 0.000 1.305 109 H CB 0.277 30.224 29.762 0.307 0.000 1.386 109 H HN 0.624 nan 8.280 nan 0.000 0.551 110 G N -0.000 108.920 108.800 0.200 0.000 2.184 110 G HA2 -0.237 3.717 3.960 -0.011 0.000 0.206 110 G HA3 -0.237 3.717 3.960 -0.011 0.000 0.206 110 G C 0.430 175.368 174.900 0.064 0.000 0.995 110 G CA -0.105 45.062 45.100 0.112 0.000 0.651 110 G HN 0.636 nan 8.290 nan 0.000 0.511 111 A N 0.014 122.895 122.820 0.101 0.000 2.445 111 A HA 0.697 5.011 4.320 -0.011 0.000 0.242 111 A C 1.248 178.735 177.584 -0.162 0.000 1.075 111 A CA 0.609 52.637 52.037 -0.015 0.000 0.777 111 A CB 0.292 19.342 19.000 0.084 0.000 1.013 111 A HN 0.326 nan 8.150 nan 0.000 0.493 112 R N 0.502 120.717 120.500 -0.475 0.000 2.538 112 R HA 0.149 4.483 4.340 -0.011 0.000 0.372 112 R C -0.606 175.066 176.300 -1.048 0.000 0.950 112 R CA 0.186 55.797 56.100 -0.815 0.000 1.168 112 R CB 0.505 30.604 30.300 -0.336 0.000 1.542 112 R HN 0.790 nan 8.270 nan 0.000 0.536 113 R N 0.772 120.710 120.500 -0.937 0.000 2.500 113 R HA 0.434 4.768 4.340 -0.011 0.000 0.299 113 R C -1.416 174.468 176.300 -0.693 0.000 1.038 113 R CA -0.709 54.767 56.100 -1.040 0.000 0.903 113 R CB 2.046 31.500 30.300 -1.411 0.000 1.177 113 R HN -0.171 nan 8.270 nan 0.000 0.455 114 L N 2.916 123.943 121.223 -0.327 0.000 2.410 114 L HA 0.549 4.883 4.340 -0.011 0.000 0.270 114 L C -1.361 175.627 176.870 0.196 0.000 0.983 114 L CA -0.752 54.093 54.840 0.009 0.000 0.822 114 L CB 2.408 44.602 42.059 0.225 0.000 1.285 114 L HN 0.342 nan 8.230 nan 0.000 0.409 115 V N 6.198 126.211 119.914 0.165 0.000 2.357 115 V HA 0.439 4.552 4.120 -0.011 0.000 0.284 115 V C -0.153 176.009 176.094 0.113 0.000 1.018 115 V CA -0.479 61.924 62.300 0.172 0.000 0.841 115 V CB 1.408 33.319 31.823 0.147 0.000 0.991 115 V HN 0.589 nan 8.190 nan 0.000 0.437 116 L N 5.656 126.942 121.223 0.105 0.000 2.257 116 L HA 0.539 4.873 4.340 -0.011 0.000 0.290 116 L C 0.010 176.914 176.870 0.056 0.000 1.044 116 L CA 0.105 54.995 54.840 0.083 0.000 0.810 116 L CB 1.166 43.276 42.059 0.085 0.000 1.193 116 L HN 0.630 nan 8.230 nan 0.000 0.425 117 M N 5.432 125.062 119.600 0.051 0.000 2.055 117 M HA 0.251 4.725 4.480 -0.011 0.000 0.346 117 M C -0.447 175.888 176.300 0.059 0.000 1.074 117 M CA -0.183 55.137 55.300 0.033 0.000 1.009 117 M CB 0.495 33.105 32.600 0.017 0.000 1.423 117 M HN 0.591 nan 8.290 nan 0.000 0.410 118 N N 2.576 121.288 118.700 0.020 0.000 2.514 118 N HA 0.245 4.979 4.740 -0.011 0.000 0.277 118 N C 0.421 175.990 175.510 0.099 0.000 1.126 118 N CA 0.202 53.284 53.050 0.053 0.000 0.978 118 N CB 1.220 39.699 38.487 -0.013 0.000 1.106 118 N HN 0.922 nan 8.380 nan 0.000 0.461 119 G N 1.233 110.219 108.800 0.309 0.000 3.228 119 G HA2 -0.019 3.934 3.960 -0.011 0.000 0.245 119 G HA3 -0.019 3.934 3.960 -0.011 0.000 0.245 119 G C -0.299 175.070 174.900 0.783 0.000 1.051 119 G CA 0.012 45.473 45.100 0.603 0.000 0.809 119 G HN 0.754 nan 8.290 nan 0.000 0.531 120 H N -1.070 118.317 119.070 0.527 0.000 2.727 120 H HA 0.378 4.927 4.556 -0.011 0.000 0.330 120 H C 0.559 176.209 175.328 0.536 0.000 0.986 120 H CA -0.980 55.373 56.048 0.508 0.000 1.251 120 H CB 1.022 30.993 29.762 0.348 0.000 1.493 120 H HN -0.007 nan 8.280 nan 0.000 0.515 121 Y N 3.584 123.955 120.300 0.119 0.000 2.139 121 Y HA -0.287 4.257 4.550 -0.011 0.000 0.282 121 Y C 1.532 177.478 175.900 0.077 0.000 1.179 121 Y CA 2.358 60.564 58.100 0.175 0.000 1.161 121 Y CB 0.321 38.759 38.460 -0.037 0.000 0.970 121 Y HN 0.737 nan 8.280 nan 0.000 0.511 122 E N -0.158 120.080 120.200 0.063 0.000 2.338 122 E HA -0.143 4.201 4.350 -0.011 0.000 0.197 122 E C 1.631 178.483 176.600 0.420 0.000 1.007 122 E CA 0.818 57.384 56.400 0.276 0.000 0.849 122 E CB -0.207 29.690 29.700 0.328 0.000 0.774 122 E HN 0.463 nan 8.360 nan 0.000 0.506 123 N N -0.200 118.749 118.700 0.416 0.000 2.309 123 N HA -0.065 4.668 4.740 -0.011 0.000 0.182 123 N C 1.448 177.121 175.510 0.271 0.000 1.018 123 N CA 0.739 54.045 53.050 0.427 0.000 0.876 123 N CB -0.139 38.572 38.487 0.373 0.000 0.972 123 N HN 0.023 nan 8.380 nan 0.000 0.434 124 S N 0.990 116.762 115.700 0.119 0.000 2.368 124 S HA -0.119 4.344 4.470 -0.011 0.000 0.226 124 S C 1.850 176.412 174.600 -0.063 0.000 1.044 124 S CA 1.112 59.313 58.200 0.001 0.000 1.062 124 S CB -0.114 63.034 63.200 -0.086 0.000 0.931 124 S HN 0.280 nan 8.310 nan 0.000 0.440 125 M N 0.057 119.543 119.600 -0.190 0.000 2.319 125 M HA 0.099 4.573 4.480 -0.011 0.000 0.265 125 M C 1.644 177.661 176.300 -0.472 0.000 1.068 125 M CA 1.100 56.172 55.300 -0.381 0.000 1.118 125 M CB -1.422 30.848 32.600 -0.551 0.000 1.395 125 M HN 0.301 nan 8.290 nan 0.000 0.435 126 F N 0.009 119.909 119.950 -0.083 0.000 2.293 126 F HA -0.021 4.501 4.527 -0.010 0.000 0.297 126 F C 2.253 178.043 175.800 -0.017 0.000 1.089 126 F CA 0.591 58.551 58.000 -0.067 0.000 1.377 126 F CB -0.730 38.216 39.000 -0.089 0.000 1.051 126 F HN 0.011 nan 8.300 nan 0.000 0.511 127 I N -0.542 120.113 120.570 0.141 0.000 2.179 127 I HA -0.258 3.906 4.170 -0.011 0.000 0.242 127 I C 2.323 178.459 176.117 0.031 0.000 1.088 127 I CA 0.919 62.272 61.300 0.089 0.000 1.357 127 I CB -0.621 37.428 38.000 0.082 0.000 1.051 127 I HN -0.078 nan 8.210 nan 0.000 0.409 128 V N 0.855 120.759 119.914 -0.017 0.000 2.332 128 V HA -0.310 3.804 4.120 -0.011 0.000 0.248 128 V C 2.545 178.615 176.094 -0.039 0.000 1.055 128 V CA 2.314 64.591 62.300 -0.040 0.000 1.038 128 V CB -0.591 31.185 31.823 -0.078 0.000 0.651 128 V HN 0.452 nan 8.190 nan 0.000 0.450 129 E N 0.645 120.815 120.200 -0.050 0.000 2.106 129 E HA -0.083 4.261 4.350 -0.011 0.000 0.192 129 E C 2.191 178.788 176.600 -0.005 0.000 0.984 129 E CA 1.439 57.819 56.400 -0.034 0.000 0.806 129 E CB -0.718 28.961 29.700 -0.034 0.000 0.750 129 E HN 0.468 nan 8.360 nan 0.000 0.458 130 G N 0.757 109.570 108.800 0.021 0.000 2.418 130 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.217 130 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.217 130 G C 1.674 176.564 174.900 -0.016 0.000 1.158 130 G CA 1.012 46.121 45.100 0.015 0.000 0.771 130 G HN 0.324 nan 8.290 nan 0.000 0.545 131 I N 0.686 121.250 120.570 -0.010 0.000 2.179 131 I HA -0.158 4.006 4.170 -0.011 0.000 0.242 131 I C 2.441 178.530 176.117 -0.046 0.000 1.088 131 I CA 1.653 62.940 61.300 -0.021 0.000 1.357 131 I CB -0.243 37.763 38.000 0.010 0.000 1.051 131 I HN 0.143 nan 8.210 nan 0.000 0.409 132 D N 0.872 121.249 120.400 -0.040 0.000 2.097 132 D HA -0.167 4.466 4.640 -0.011 0.000 0.195 132 D C 2.257 178.511 176.300 -0.076 0.000 0.989 132 D CA 1.311 55.280 54.000 -0.052 0.000 0.827 132 D CB -0.028 40.746 40.800 -0.043 0.000 0.966 132 D HN 0.208 nan 8.370 nan 0.000 0.456 133 L N -0.083 121.100 121.223 -0.067 0.000 2.083 133 L HA -0.094 4.240 4.340 -0.011 0.000 0.209 133 L C 2.551 179.346 176.870 -0.124 0.000 1.083 133 L CA 1.045 55.837 54.840 -0.080 0.000 0.752 133 L CB -0.509 41.525 42.059 -0.043 0.000 0.899 133 L HN 0.089 nan 8.230 nan 0.000 0.433 134 A N 0.132 122.877 122.820 -0.125 0.000 1.898 134 A HA -0.119 4.195 4.320 -0.011 0.000 0.216 134 A C 2.231 179.683 177.584 -0.220 0.000 1.181 134 A CA 1.217 53.148 52.037 -0.177 0.000 0.620 134 A CB -0.572 18.309 19.000 -0.198 0.000 0.819 134 A HN 0.347 nan 8.150 nan 0.000 0.442 135 L N -1.023 120.090 121.223 -0.184 0.000 2.156 135 L HA -0.124 4.209 4.340 -0.011 0.000 0.208 135 L C 2.739 179.488 176.870 -0.201 0.000 1.095 135 L CA 1.383 56.125 54.840 -0.162 0.000 0.770 135 L CB -0.464 41.546 42.059 -0.082 0.000 0.914 135 L HN 0.491 nan 8.230 nan 0.000 0.439 136 R N 0.812 121.166 120.500 -0.243 0.000 2.083 136 R HA -0.211 4.123 4.340 -0.011 0.000 0.237 136 R C 2.038 177.889 176.300 -0.749 0.000 1.137 136 R CA 1.883 57.745 56.100 -0.397 0.000 0.951 136 R CB -0.121 29.986 30.300 -0.322 0.000 0.851 136 R HN 0.397 nan 8.270 nan 0.000 0.434 137 E N 0.366 120.220 120.200 -0.578 0.000 2.106 137 E HA -0.169 4.175 4.350 -0.011 0.000 0.192 137 E C 2.138 178.570 176.600 -0.280 0.000 0.984 137 E CA 1.209 57.306 56.400 -0.504 0.000 0.806 137 E CB -0.056 29.529 29.700 -0.191 0.000 0.750 137 E HN 0.379 nan 8.360 nan 0.000 0.458 138 L N 0.463 121.551 121.223 -0.225 0.000 2.083 138 L HA -0.177 4.156 4.340 -0.011 0.000 0.209 138 L C 2.709 179.535 176.870 -0.073 0.000 1.083 138 L CA 1.046 55.813 54.840 -0.121 0.000 0.752 138 L CB -0.297 41.687 42.059 -0.126 0.000 0.899 138 L HN 0.058 nan 8.230 nan 0.000 0.433 139 R N -0.832 119.592 120.500 -0.126 0.000 2.120 139 R HA -0.203 4.130 4.340 -0.011 0.000 0.234 139 R C 2.315 178.656 176.300 0.068 0.000 1.123 139 R CA 1.376 57.448 56.100 -0.046 0.000 0.975 139 R CB -0.167 30.088 30.300 -0.074 0.000 0.866 139 R HN 0.223 nan 8.270 nan 0.000 0.446 140 Y N -0.381 119.916 120.300 -0.006 0.000 2.315 140 Y HA -0.072 4.472 4.550 -0.011 0.000 0.288 140 Y C 1.921 177.819 175.900 -0.003 0.000 1.154 140 Y CA 0.713 58.809 58.100 -0.005 0.000 1.229 140 Y CB -0.474 37.980 38.460 -0.010 0.000 0.980 140 Y HN 0.173 nan 8.280 nan 0.000 0.540 141 A N -0.972 121.933 122.820 0.142 0.000 2.379 141 A HA 0.507 4.820 4.320 -0.011 0.000 0.236 141 A C 1.952 179.573 177.584 0.061 0.000 1.272 141 A CA 0.504 52.591 52.037 0.083 0.000 0.886 141 A CB -0.883 18.152 19.000 0.059 0.000 0.962 141 A HN 0.504 nan 8.150 nan 0.000 0.504 142 G N -0.370 108.468 108.800 0.064 0.000 2.155 142 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.257 142 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.257 142 G C 0.095 175.021 174.900 0.043 0.000 0.983 142 G CA 0.487 45.617 45.100 0.050 0.000 0.676 142 G HN 0.530 nan 8.290 nan 0.000 0.528 143 I N 0.580 121.175 120.570 0.042 0.000 2.301 143 I HA 0.269 4.432 4.170 -0.011 0.000 0.292 143 I C 1.131 177.278 176.117 0.051 0.000 1.046 143 I CA 0.011 61.342 61.300 0.050 0.000 1.282 143 I CB 1.258 39.290 38.000 0.054 0.000 1.409 143 I HN 0.139 nan 8.210 nan 0.000 0.484 144 Q N 3.621 123.457 119.800 0.059 0.000 2.139 144 Q HA 0.033 4.367 4.340 -0.011 0.000 0.219 144 Q C 0.108 176.156 176.000 0.080 0.000 0.805 144 Q CA -0.032 55.807 55.803 0.060 0.000 1.024 144 Q CB 0.695 29.458 28.738 0.042 0.000 1.163 144 Q HN 0.728 nan 8.270 nan 0.000 0.485 145 D N -0.616 119.841 120.400 0.094 0.000 2.402 145 D HA -0.012 4.622 4.640 -0.011 0.000 0.216 145 D C -0.148 176.210 176.300 0.096 0.000 1.128 145 D CA -0.404 53.644 54.000 0.080 0.000 0.833 145 D CB -0.183 40.644 40.800 0.046 0.000 0.971 145 D HN -0.029 nan 8.370 nan 0.000 0.503 146 F N 2.045 122.004 119.950 0.016 0.000 2.438 146 F HA 0.348 4.868 4.527 -0.011 0.000 0.356 146 F C 0.300 176.130 175.800 0.050 0.000 1.099 146 F CA -0.541 57.470 58.000 0.017 0.000 1.185 146 F CB 0.936 39.937 39.000 0.000 0.000 1.115 146 F HN -0.271 nan 8.300 nan 0.000 0.526 147 K N 5.115 125.563 120.400 0.079 0.000 2.378 147 K HA 0.715 5.028 4.320 -0.011 0.000 0.252 147 K C -2.078 174.706 176.600 0.306 0.000 0.931 147 K CA -0.713 55.711 56.287 0.228 0.000 0.794 147 K CB 1.777 34.440 32.500 0.271 0.000 1.181 147 K HN 0.471 nan 8.250 nan 0.000 0.425 148 V N 3.891 123.993 119.914 0.314 0.000 2.540 148 V HA 0.395 4.509 4.120 -0.011 0.000 0.302 148 V C -0.759 175.454 176.094 0.198 0.000 1.035 148 V CA -0.951 61.531 62.300 0.303 0.000 0.873 148 V CB 1.799 33.776 31.823 0.256 0.000 0.992 148 V HN 0.551 nan 8.190 nan 0.000 0.428 149 V N 5.188 125.223 119.914 0.202 0.000 2.398 149 V HA 0.562 4.675 4.120 -0.011 0.000 0.286 149 V C -0.263 175.884 176.094 0.088 0.000 1.026 149 V CA -0.560 61.784 62.300 0.074 0.000 0.868 149 V CB 1.899 33.718 31.823 -0.007 0.000 0.982 149 V HN 0.625 nan 8.190 nan 0.000 0.443 150 V N 7.745 127.689 119.914 0.050 0.000 2.604 150 V HA 0.860 4.974 4.120 -0.011 0.000 0.305 150 V C -1.036 175.066 176.094 0.014 0.000 1.043 150 V CA -0.407 61.915 62.300 0.037 0.000 0.888 150 V CB 1.728 33.568 31.823 0.028 0.000 0.995 150 V HN 0.847 nan 8.190 nan 0.000 0.429 151 L N 3.701 124.925 121.223 0.001 0.000 2.518 151 L HA 0.813 5.146 4.340 -0.011 0.000 0.257 151 L C -0.653 176.130 176.870 -0.145 0.000 0.980 151 L CA -0.400 54.428 54.840 -0.020 0.000 0.837 151 L CB 2.002 44.148 42.059 0.144 0.000 1.410 151 L HN 0.392 nan 8.230 nan 0.000 0.410 152 S N 0.345 115.836 115.700 -0.348 0.000 2.442 152 S HA 0.349 4.813 4.470 -0.011 0.000 0.297 152 S C 0.390 174.464 174.600 -0.876 0.000 1.131 152 S CA -0.308 57.395 58.200 -0.828 0.000 1.092 152 S CB 0.734 63.147 63.200 -1.311 0.000 0.998 152 S HN 0.817 nan 8.310 nan 0.000 0.478 153 Y N 1.494 121.380 120.300 -0.689 0.000 2.274 153 Y HA -0.129 4.414 4.550 -0.012 0.000 0.290 153 Y C 1.702 177.509 175.900 -0.156 0.000 1.145 153 Y CA 1.129 59.064 58.100 -0.274 0.000 1.203 153 Y CB -0.826 37.566 38.460 -0.114 0.000 0.984 153 Y HN 0.832 nan 8.280 nan 0.000 0.533 154 W N 1.167 122.001 121.300 -0.777 0.000 2.421 154 W HA -0.008 4.646 4.660 -0.011 0.000 0.270 154 W C 1.002 176.989 176.519 -0.885 0.000 1.233 154 W CA 0.752 57.463 57.345 -1.056 0.000 1.226 154 W CB -0.938 27.260 29.460 -2.104 0.000 1.121 154 W HN -0.046 nan 8.180 nan 0.000 0.579 155 D N 0.662 120.732 120.400 -0.551 0.000 2.309 155 D HA -0.147 4.487 4.640 -0.011 0.000 0.212 155 D C 1.405 177.641 176.300 -0.108 0.000 0.968 155 D CA 1.054 54.918 54.000 -0.226 0.000 0.882 155 D CB -0.599 40.051 40.800 -0.250 0.000 0.918 155 D HN 0.239 nan 8.370 nan 0.000 0.503 156 F N 0.323 120.226 119.950 -0.079 0.000 2.710 156 F HA -0.003 4.517 4.527 -0.011 0.000 0.298 156 F C 1.140 176.996 175.800 0.094 0.000 1.137 156 F CA 0.157 58.167 58.000 0.017 0.000 1.444 156 F CB 0.191 39.203 39.000 0.021 0.000 1.111 156 F HN -0.287 nan 8.300 nan 0.000 0.580 157 V N 1.383 121.474 119.914 0.295 0.000 2.326 157 V HA 0.052 4.166 4.120 -0.011 0.000 0.249 157 V C 0.587 176.853 176.094 0.288 0.000 1.114 157 V CA 0.305 62.810 62.300 0.342 0.000 1.028 157 V CB 0.175 32.313 31.823 0.526 0.000 1.170 157 V HN 0.247 nan 8.190 nan 0.000 0.494 158 K N 1.399 121.894 120.400 0.157 0.000 2.474 158 K HA 0.142 4.455 4.320 -0.011 0.000 0.202 158 K C 0.571 177.190 176.600 0.032 0.000 1.248 158 K CA -0.248 56.080 56.287 0.069 0.000 0.946 158 K CB 0.446 32.963 32.500 0.028 0.000 1.102 158 K HN 0.630 nan 8.250 nan 0.000 0.541 159 D N 2.164 122.597 120.400 0.055 0.000 2.451 159 D HA -0.017 4.616 4.640 -0.011 0.000 0.254 159 D C -1.813 174.501 176.300 0.023 0.000 1.204 159 D CA -1.315 52.707 54.000 0.037 0.000 0.896 159 D CB 1.134 41.964 40.800 0.049 0.000 1.136 159 D HN -0.130 nan 8.370 nan 0.000 0.499 160 P HA -0.217 nan 4.420 nan 0.000 0.216 160 P C 0.886 178.197 177.300 0.017 0.000 1.150 160 P CA 1.630 64.733 63.100 0.004 0.000 0.843 160 P CB 0.087 31.790 31.700 0.005 0.000 0.787 161 A N -0.805 122.027 122.820 0.020 0.000 1.902 161 A HA -0.151 4.163 4.320 -0.011 0.000 0.217 161 A C 2.335 179.933 177.584 0.023 0.000 1.181 161 A CA 1.782 53.831 52.037 0.021 0.000 0.623 161 A CB -1.636 17.375 19.000 0.019 0.000 0.818 161 A HN 0.041 nan 8.150 nan 0.000 0.443 162 V N 0.588 120.521 119.914 0.032 0.000 2.343 162 V HA -0.235 3.878 4.120 -0.011 0.000 0.247 162 V C 2.431 178.540 176.094 0.024 0.000 1.051 162 V CA 1.647 63.969 62.300 0.037 0.000 1.036 162 V CB -0.653 31.213 31.823 0.070 0.000 0.654 162 V HN 0.506 nan 8.190 nan 0.000 0.451 163 I N 0.093 120.687 120.570 0.040 0.000 2.208 163 I HA -0.261 3.903 4.170 -0.011 0.000 0.245 163 I C 2.550 178.716 176.117 0.081 0.000 1.097 163 I CA 1.852 63.193 61.300 0.068 0.000 1.363 163 I CB -1.052 36.957 38.000 0.014 0.000 1.051 163 I HN 0.409 nan 8.210 nan 0.000 0.413 164 Q N 1.014 120.847 119.800 0.056 0.000 2.119 164 Q HA -0.191 4.142 4.340 -0.011 0.000 0.201 164 Q C 2.184 178.197 176.000 0.022 0.000 0.972 164 Q CA 1.564 57.402 55.803 0.059 0.000 0.847 164 Q CB -0.162 28.601 28.738 0.043 0.000 0.903 164 Q HN 0.484 nan 8.270 nan 0.000 0.433 165 Q N -0.595 119.201 119.800 -0.007 0.000 2.124 165 Q HA -0.121 4.213 4.340 -0.011 0.000 0.202 165 Q C 1.978 177.930 176.000 -0.081 0.000 0.977 165 Q CA 1.523 57.309 55.803 -0.028 0.000 0.850 165 Q CB -0.049 28.677 28.738 -0.020 0.000 0.901 165 Q HN 0.396 nan 8.270 nan 0.000 0.429 166 L N -1.407 119.703 121.223 -0.187 0.000 2.162 166 L HA -0.048 4.285 4.340 -0.011 0.000 0.205 166 L C 0.264 176.867 176.870 -0.444 0.000 1.086 166 L CA 0.639 55.223 54.840 -0.428 0.000 0.778 166 L CB 0.201 41.783 42.059 -0.794 0.000 0.928 166 L HN 0.202 nan 8.230 nan 0.000 0.446 167 Y N -0.810 119.544 120.300 0.091 0.000 2.662 167 Y HA 0.268 4.811 4.550 -0.012 0.000 0.358 167 Y C -1.667 174.261 175.900 0.047 0.000 1.041 167 Y CA -1.969 56.175 58.100 0.073 0.000 1.184 167 Y CB 0.269 38.791 38.460 0.103 0.000 1.114 167 Y HN -0.087 nan 8.280 nan 0.000 0.650 168 P HA -0.198 nan 4.420 nan 0.000 0.218 168 P C 0.641 177.987 177.300 0.077 0.000 1.148 168 P CA 1.588 64.736 63.100 0.080 0.000 0.822 168 P CB 0.532 32.261 31.700 0.047 0.000 0.784 169 E N -0.472 119.776 120.200 0.081 0.000 2.435 169 E HA 0.235 4.578 4.350 -0.011 0.000 0.195 169 E C 0.842 177.467 176.600 0.041 0.000 1.029 169 E CA 0.393 56.821 56.400 0.046 0.000 0.865 169 E CB -0.029 29.686 29.700 0.025 0.000 0.833 169 E HN 0.262 nan 8.360 nan 0.000 0.510 170 G N 1.279 110.129 108.800 0.083 0.000 2.402 170 G HA2 -0.098 3.856 3.960 -0.011 0.000 0.666 170 G HA3 -0.098 3.856 3.960 -0.011 0.000 0.666 170 G C -1.354 173.568 174.900 0.037 0.000 1.402 170 G CA -1.021 44.119 45.100 0.067 0.000 0.920 170 G HN 0.079 nan 8.290 nan 0.000 0.651 171 F N 1.542 121.408 119.950 -0.140 0.000 2.467 171 F HA 0.622 5.143 4.527 -0.010 0.000 0.362 171 F C 1.076 176.646 175.800 -0.383 0.000 1.090 171 F CA -1.007 56.773 58.000 -0.366 0.000 1.202 171 F CB 0.885 39.710 39.000 -0.292 0.000 1.113 171 F HN 0.314 nan 8.300 nan 0.000 0.541 172 L N 5.379 125.918 121.223 -1.140 0.000 2.728 172 L HA 0.400 4.733 4.340 -0.011 0.000 0.238 172 L C 0.565 176.821 176.870 -1.024 0.000 1.143 172 L CA 0.328 54.664 54.840 -0.841 0.000 0.937 172 L CB -0.493 41.252 42.059 -0.523 0.000 1.225 172 L HN 0.983 nan 8.230 nan 0.000 0.507 173 G N -1.580 106.071 108.800 -1.915 0.000 2.788 173 G HA2 -0.228 3.725 3.960 -0.011 0.000 0.686 173 G HA3 -0.228 3.725 3.960 -0.011 0.000 0.686 173 G C -0.205 174.155 174.900 -0.900 0.000 1.147 173 G CA -0.527 43.809 45.100 -1.274 0.000 0.755 173 G HN 0.257 nan 8.290 nan 0.000 0.634 174 W N 0.434 121.571 121.300 -0.272 0.000 2.425 174 W HA -0.014 4.639 4.660 -0.012 0.000 0.277 174 W C 2.476 178.723 176.519 -0.453 0.000 1.231 174 W CA 0.916 58.074 57.345 -0.312 0.000 1.248 174 W CB 0.066 29.415 29.460 -0.186 0.000 1.117 174 W HN 0.840 nan 8.180 nan 0.000 0.568 175 D N 1.357 121.595 120.400 -0.269 0.000 2.123 175 D HA -0.233 4.401 4.640 -0.011 0.000 0.196 175 D C 1.628 177.684 176.300 -0.407 0.000 0.992 175 D CA 1.720 55.314 54.000 -0.676 0.000 0.833 175 D CB -1.310 39.120 40.800 -0.616 0.000 0.954 175 D HN 0.403 nan 8.370 nan 0.000 0.455 176 I N -2.578 117.823 120.570 -0.282 0.000 3.812 176 I HA 0.170 4.334 4.170 -0.011 0.000 0.320 176 I C 0.399 176.445 176.117 -0.120 0.000 1.276 176 I CA -0.066 61.141 61.300 -0.155 0.000 1.164 176 I CB -0.080 37.855 38.000 -0.109 0.000 1.009 176 I HN -0.336 nan 8.210 nan 0.000 0.431 177 E N 2.219 122.330 120.200 -0.148 0.000 2.515 177 E HA 0.019 4.363 4.350 -0.011 0.000 0.315 177 E C -0.726 175.921 176.600 0.077 0.000 1.523 177 E CA 0.035 56.429 56.400 -0.010 0.000 1.704 177 E CB -0.630 29.109 29.700 0.066 0.000 1.395 177 E HN 0.513 nan 8.360 nan 0.000 0.490 178 H N -0.464 118.595 119.070 -0.018 0.000 2.623 178 H HA 0.358 4.907 4.556 -0.012 0.000 0.299 178 H C 1.095 176.489 175.328 0.111 0.000 1.052 178 H CA 0.387 56.447 56.048 0.020 0.000 1.231 178 H CB 0.580 30.289 29.762 -0.090 0.000 1.389 178 H HN 0.399 nan 8.280 nan 0.000 0.469 179 G N 3.294 112.014 108.800 -0.134 0.000 2.153 179 G HA2 -0.251 3.703 3.960 -0.011 0.000 0.252 179 G HA3 -0.251 3.703 3.960 -0.011 0.000 0.252 179 G C 0.681 175.689 174.900 0.179 0.000 0.994 179 G CA 0.519 45.618 45.100 -0.001 0.000 0.698 179 G HN 1.025 nan 8.290 nan 0.000 0.521 180 G N -1.259 107.643 108.800 0.170 0.000 2.630 180 G HA2 0.527 4.481 3.960 -0.011 0.000 0.223 180 G HA3 0.527 4.481 3.960 -0.011 0.000 0.223 180 G C 1.297 176.323 174.900 0.209 0.000 1.434 180 G CA 0.529 45.722 45.100 0.155 0.000 1.057 180 G HN 0.643 nan 8.290 nan 0.000 0.570 181 V N -0.317 119.743 119.914 0.243 0.000 2.343 181 V HA -0.113 4.001 4.120 -0.011 0.000 0.247 181 V C 2.283 178.577 176.094 0.333 0.000 1.051 181 V CA 2.085 64.542 62.300 0.262 0.000 1.036 181 V CB -0.802 31.218 31.823 0.328 0.000 0.654 181 V HN 0.514 nan 8.190 nan 0.000 0.451 182 F N 1.142 121.310 119.950 0.362 0.000 2.051 182 F HA -0.188 4.332 4.527 -0.012 0.000 0.296 182 F C 2.525 178.507 175.800 0.304 0.000 1.122 182 F CA 2.272 60.509 58.000 0.395 0.000 1.201 182 F CB -0.192 39.169 39.000 0.602 0.000 0.978 182 F HN 0.144 nan 8.300 nan 0.000 0.472 183 E N -0.680 119.785 120.200 0.443 0.000 2.072 183 E HA -0.167 4.177 4.350 -0.011 0.000 0.191 183 E C 2.085 178.775 176.600 0.150 0.000 0.985 183 E CA 1.742 58.316 56.400 0.289 0.000 0.801 183 E CB -0.310 29.601 29.700 0.352 0.000 0.750 183 E HN 0.413 nan 8.360 nan 0.000 0.452 184 T N 0.489 115.150 114.554 0.179 0.000 2.821 184 T HA -0.091 4.252 4.350 -0.011 0.000 0.267 184 T C 2.126 176.869 174.700 0.071 0.000 1.046 184 T CA 1.110 63.300 62.100 0.151 0.000 1.139 184 T CB -0.093 68.872 68.868 0.162 0.000 0.871 184 T HN 0.024 nan 8.240 nan 0.000 0.454 185 S N 1.330 117.053 115.700 0.039 0.000 2.356 185 S HA 0.059 4.523 4.470 -0.011 0.000 0.223 185 S C 2.025 176.599 174.600 -0.045 0.000 1.032 185 S CA 0.778 58.971 58.200 -0.011 0.000 1.005 185 S CB -0.476 62.709 63.200 -0.027 0.000 0.867 185 S HN 0.332 nan 8.310 nan 0.000 0.449 186 L N 0.907 122.076 121.223 -0.089 0.000 2.042 186 L HA -0.132 4.202 4.340 -0.011 0.000 0.210 186 L C 2.529 179.382 176.870 -0.028 0.000 1.076 186 L CA 1.000 55.785 54.840 -0.092 0.000 0.749 186 L CB -0.379 41.605 42.059 -0.125 0.000 0.893 186 L HN 0.347 nan 8.230 nan 0.000 0.432 187 M N -0.959 118.660 119.600 0.031 0.000 2.254 187 M HA -0.155 4.318 4.480 -0.011 0.000 0.265 187 M C 2.302 178.631 176.300 0.050 0.000 1.066 187 M CA 1.532 56.885 55.300 0.087 0.000 1.123 187 M CB -0.724 31.941 32.600 0.109 0.000 1.388 187 M HN 0.272 nan 8.290 nan 0.000 0.425 188 L N -0.332 120.905 121.223 0.024 0.000 2.083 188 L HA -0.152 4.182 4.340 -0.011 0.000 0.209 188 L C 2.655 179.506 176.870 -0.032 0.000 1.083 188 L CA 1.085 55.930 54.840 0.007 0.000 0.752 188 L CB -0.723 41.339 42.059 0.004 0.000 0.899 188 L HN 0.249 nan 8.230 nan 0.000 0.433 189 A N -0.491 122.294 122.820 -0.059 0.000 1.930 189 A HA -0.038 4.276 4.320 -0.011 0.000 0.215 189 A C 2.138 179.622 177.584 -0.166 0.000 1.176 189 A CA 1.164 53.145 52.037 -0.093 0.000 0.632 189 A CB -0.244 18.703 19.000 -0.090 0.000 0.819 189 A HN 0.359 nan 8.150 nan 0.000 0.445 190 L N -3.243 117.832 121.223 -0.247 0.000 2.362 190 L HA 0.152 4.485 4.340 -0.011 0.000 0.204 190 L C 0.057 176.420 176.870 -0.845 0.000 1.060 190 L CA 0.493 54.978 54.840 -0.591 0.000 0.827 190 L CB 0.292 41.919 42.059 -0.720 0.000 1.027 190 L HN 0.414 nan 8.230 nan 0.000 0.474 191 Y N -1.044 119.247 120.300 -0.015 0.000 2.512 191 Y HA 0.273 4.817 4.550 -0.009 0.000 0.326 191 Y C -1.851 174.046 175.900 -0.005 0.000 1.008 191 Y CA -2.309 55.784 58.100 -0.013 0.000 1.139 191 Y CB -0.201 38.248 38.460 -0.018 0.000 1.137 191 Y HN -0.074 nan 8.280 nan 0.000 0.630 192 P HA -0.157 nan 4.420 nan 0.000 0.219 192 P C 0.659 177.998 177.300 0.065 0.000 1.146 192 P CA 1.565 64.696 63.100 0.053 0.000 0.808 192 P CB 0.567 32.278 31.700 0.019 0.000 0.779 193 D N -0.521 119.922 120.400 0.072 0.000 2.310 193 D HA -0.027 4.606 4.640 -0.011 0.000 0.212 193 D C 1.769 178.102 176.300 0.055 0.000 0.965 193 D CA 0.704 54.738 54.000 0.057 0.000 0.879 193 D CB -0.364 40.467 40.800 0.051 0.000 0.921 193 D HN 0.279 nan 8.370 nan 0.000 0.510 194 L N 0.056 121.321 121.223 0.071 0.000 2.592 194 L HA 0.120 4.454 4.340 -0.011 0.000 0.227 194 L C 0.112 177.016 176.870 0.057 0.000 1.127 194 L CA 0.020 54.888 54.840 0.047 0.000 0.884 194 L CB 0.507 42.583 42.059 0.029 0.000 1.065 194 L HN -0.232 nan 8.230 nan 0.000 0.457 195 V N -0.631 119.331 119.914 0.080 0.000 2.495 195 V HA 0.326 4.440 4.120 -0.011 0.000 0.298 195 V C -0.905 175.248 176.094 0.099 0.000 1.031 195 V CA -0.635 61.733 62.300 0.112 0.000 0.871 195 V CB 2.354 34.250 31.823 0.123 0.000 0.988 195 V HN -0.064 nan 8.190 nan 0.000 0.432 196 D N 3.369 123.844 120.400 0.126 0.000 2.408 196 D HA 0.287 4.921 4.640 -0.011 0.000 0.261 196 D C 0.468 176.833 176.300 0.108 0.000 1.190 196 D CA -0.464 53.596 54.000 0.099 0.000 0.910 196 D CB 1.657 42.510 40.800 0.088 0.000 1.097 196 D HN 0.315 nan 8.370 nan 0.000 0.522 197 L N 2.796 124.052 121.223 0.055 0.000 2.265 197 L HA -0.056 4.278 4.340 -0.011 0.000 0.215 197 L C 1.366 178.232 176.870 -0.007 0.000 1.117 197 L CA 1.413 56.248 54.840 -0.009 0.000 0.782 197 L CB -0.073 41.969 42.059 -0.030 0.000 0.914 197 L HN 0.337 nan 8.230 nan 0.000 0.441 198 D N -0.527 119.888 120.400 0.024 0.000 2.263 198 D HA -0.137 4.496 4.640 -0.011 0.000 0.208 198 D C 1.930 178.258 176.300 0.047 0.000 0.971 198 D CA 0.861 54.877 54.000 0.026 0.000 0.867 198 D CB 0.003 40.821 40.800 0.031 0.000 0.929 198 D HN 0.400 nan 8.370 nan 0.000 0.492 199 R N 0.142 120.693 120.500 0.086 0.000 2.310 199 R HA 0.121 4.455 4.340 -0.011 0.000 0.202 199 R C 0.330 176.717 176.300 0.146 0.000 0.933 199 R CA -0.128 56.054 56.100 0.137 0.000 1.054 199 R CB 0.563 30.973 30.300 0.183 0.000 0.985 199 R HN -0.015 nan 8.270 nan 0.000 0.489 200 V N 2.402 122.349 119.914 0.056 0.000 2.557 200 V HA -0.049 4.065 4.120 -0.011 0.000 0.301 200 V C 0.481 176.563 176.094 -0.020 0.000 1.026 200 V CA 0.391 62.672 62.300 -0.031 0.000 1.137 200 V CB 1.198 32.889 31.823 -0.218 0.000 0.917 200 V HN -0.064 nan 8.190 nan 0.000 0.484 201 V N 4.627 124.527 119.914 -0.023 0.000 2.385 201 V HA 0.175 4.288 4.120 -0.011 0.000 0.269 201 V C 0.361 176.414 176.094 -0.068 0.000 1.043 201 V CA -0.373 61.907 62.300 -0.034 0.000 0.906 201 V CB 1.403 33.191 31.823 -0.059 0.000 0.995 201 V HN 0.939 nan 8.190 nan 0.000 0.467 202 D N 4.006 124.360 120.400 -0.076 0.000 2.741 202 D HA 0.182 4.815 4.640 -0.011 0.000 0.233 202 D C 0.345 176.580 176.300 -0.108 0.000 1.160 202 D CA -0.343 53.575 54.000 -0.136 0.000 1.003 202 D CB -0.225 40.523 40.800 -0.086 0.000 1.064 202 D HN 0.803 nan 8.370 nan 0.000 0.503 203 H N -0.418 118.627 119.070 -0.042 0.000 2.495 203 H HA 0.638 5.186 4.556 -0.013 0.000 0.350 203 H C -2.314 172.984 175.328 -0.050 0.000 1.202 203 H CA -2.101 53.920 56.048 -0.045 0.000 1.322 203 H CB -0.365 29.370 29.762 -0.046 0.000 1.544 203 H HN -0.002 nan 8.280 nan 0.000 0.565 204 P HA 0.165 nan 4.420 nan 0.000 0.272 204 P C -2.581 174.788 177.300 0.115 0.000 1.230 204 P CA -1.465 61.661 63.100 0.043 0.000 0.788 204 P CB -0.217 31.486 31.700 0.005 0.000 0.949 205 P HA 0.044 nan 4.420 nan 0.000 0.264 205 P C -0.245 177.020 177.300 -0.059 0.000 1.183 205 P CA 0.329 63.421 63.100 -0.014 0.000 0.763 205 P CB 0.041 31.687 31.700 -0.090 0.000 0.807 206 A N 3.235 126.011 122.820 -0.074 0.000 2.511 206 A HA 0.439 4.752 4.320 -0.011 0.000 0.242 206 A C 0.641 177.963 177.584 -0.437 0.000 1.069 206 A CA 0.446 52.305 52.037 -0.297 0.000 0.763 206 A CB -0.552 18.304 19.000 -0.240 0.000 1.001 206 A HN 0.612 nan 8.150 nan 0.000 0.498 207 T N -0.514 113.648 114.554 -0.654 0.000 2.908 207 T HA 0.809 5.152 4.350 -0.011 0.000 0.290 207 T C -0.650 173.519 174.700 -0.885 0.000 1.034 207 T CA -0.545 61.226 62.100 -0.549 0.000 1.010 207 T CB 1.072 69.771 68.868 -0.282 0.000 1.068 207 T HN 0.405 nan 8.240 nan 0.000 0.481 208 F N 0.688 120.555 119.950 -0.139 0.000 2.613 208 F HA 0.641 5.161 4.527 -0.013 0.000 0.310 208 F C -2.089 173.583 175.800 -0.214 0.000 1.085 208 F CA -1.915 55.974 58.000 -0.185 0.000 0.945 208 F CB 1.323 40.208 39.000 -0.193 0.000 1.298 208 F HN 0.530 nan 8.300 nan 0.000 0.455 209 P HA 0.219 nan 4.420 nan 0.000 0.274 209 P C -2.483 174.673 177.300 -0.239 0.000 1.256 209 P CA -1.342 61.608 63.100 -0.250 0.000 0.795 209 P CB 0.147 31.521 31.700 -0.542 0.000 1.038 210 P HA 0.110 nan 4.420 nan 0.000 0.246 210 P C -0.930 176.440 177.300 0.118 0.000 1.686 210 P CA 0.196 63.305 63.100 0.016 0.000 0.867 210 P CB -0.879 30.866 31.700 0.074 0.000 1.733 211 Y N -3.212 117.095 120.300 0.012 0.000 2.670 211 Y HA 0.702 5.246 4.550 -0.010 0.000 0.334 211 Y C -1.192 174.687 175.900 -0.035 0.000 1.185 211 Y CA -1.492 56.609 58.100 0.001 0.000 1.053 211 Y CB 0.515 38.980 38.460 0.009 0.000 1.298 211 Y HN -0.306 nan 8.280 nan 0.000 0.459 212 D N 0.759 121.262 120.400 0.171 0.000 2.457 212 D HA 0.609 5.242 4.640 -0.011 0.000 0.240 212 D C -1.330 174.965 176.300 -0.008 0.000 1.041 212 D CA -0.417 53.556 54.000 -0.045 0.000 0.861 212 D CB 3.090 43.836 40.800 -0.089 0.000 1.394 212 D HN 0.450 nan 8.370 nan 0.000 0.473 213 V N 2.367 122.130 119.914 -0.252 0.000 2.540 213 V HA 0.498 4.611 4.120 -0.011 0.000 0.302 213 V C -0.840 174.951 176.094 -0.505 0.000 1.035 213 V CA -0.643 61.553 62.300 -0.174 0.000 0.873 213 V CB 1.348 33.157 31.823 -0.022 0.000 0.992 213 V HN 0.368 nan 8.190 nan 0.000 0.428 214 F N 3.146 123.122 119.950 0.044 0.000 2.551 214 F HA 0.699 5.219 4.527 -0.012 0.000 0.316 214 F C -1.779 174.032 175.800 0.018 0.000 1.089 214 F CA -2.142 55.874 58.000 0.027 0.000 0.915 214 F CB 1.064 40.085 39.000 0.036 0.000 1.186 214 F HN 0.352 nan 8.300 nan 0.000 0.456 215 P HA 0.112 nan 4.420 nan 0.000 0.267 215 P C -0.633 176.684 177.300 0.028 0.000 1.200 215 P CA -0.401 62.793 63.100 0.158 0.000 0.772 215 P CB 0.655 32.400 31.700 0.076 0.000 0.855 216 V N 2.233 122.151 119.914 0.007 0.000 2.617 216 V HA -0.039 4.074 4.120 -0.011 0.000 0.304 216 V C 0.066 176.024 176.094 -0.226 0.000 1.040 216 V CA 0.199 62.403 62.300 -0.160 0.000 1.149 216 V CB 0.128 31.894 31.823 -0.096 0.000 0.914 216 V HN 0.554 nan 8.190 nan 0.000 0.487 217 D N 8.150 128.417 120.400 -0.220 0.000 2.396 217 D HA 0.394 5.028 4.640 -0.011 0.000 0.225 217 D C -1.680 174.467 176.300 -0.255 0.000 1.121 217 D CA -2.249 51.636 54.000 -0.193 0.000 0.853 217 D CB 1.931 42.667 40.800 -0.105 0.000 1.043 217 D HN 0.356 nan 8.370 nan 0.000 0.500 218 P HA -0.083 nan 4.420 nan 0.000 0.219 218 P C 0.953 178.206 177.300 -0.079 0.000 1.146 218 P CA 0.918 63.824 63.100 -0.324 0.000 0.808 218 P CB 0.220 31.772 31.700 -0.246 0.000 0.779 219 A N 0.097 122.873 122.820 -0.072 0.000 2.070 219 A HA -0.162 4.151 4.320 -0.011 0.000 0.220 219 A C 1.980 179.550 177.584 -0.023 0.000 1.159 219 A CA 1.117 53.133 52.037 -0.036 0.000 0.656 219 A CB -0.822 18.154 19.000 -0.039 0.000 0.800 219 A HN 0.183 nan 8.150 nan 0.000 0.453 220 R N -0.611 119.884 120.500 -0.008 0.000 2.317 220 R HA 0.091 4.425 4.340 -0.011 0.000 0.208 220 R C -0.370 175.993 176.300 0.104 0.000 0.914 220 R CA 0.320 56.435 56.100 0.024 0.000 1.060 220 R CB -0.006 30.332 30.300 0.062 0.000 1.015 220 R HN 0.275 nan 8.270 nan 0.000 0.498 221 T N 2.601 117.234 114.554 0.132 0.000 2.824 221 T HA 0.301 4.644 4.350 -0.011 0.000 0.280 221 T C -2.494 172.250 174.700 0.073 0.000 0.995 221 T CA -1.706 60.511 62.100 0.194 0.000 1.009 221 T CB 2.027 71.130 68.868 0.392 0.000 0.955 221 T HN -0.153 nan 8.240 nan 0.000 0.452 222 P HA 0.126 nan 4.420 nan 0.000 0.264 222 P C 0.506 177.799 177.300 -0.013 0.000 1.183 222 P CA -0.071 62.905 63.100 -0.208 0.000 0.763 222 P CB 0.373 31.666 31.700 -0.678 0.000 0.807 223 A N 6.315 129.138 122.820 0.005 0.000 1.917 223 A HA -0.158 4.156 4.320 -0.011 0.000 0.219 223 A C -0.364 177.363 177.584 0.239 0.000 1.182 223 A CA 1.792 53.905 52.037 0.126 0.000 0.633 223 A CB -2.413 16.635 19.000 0.080 0.000 0.819 223 A HN 0.506 nan 8.150 nan 0.000 0.448 224 P HA 0.078 nan 4.420 nan 0.000 0.225 224 P C 1.105 178.518 177.300 0.187 0.000 1.148 224 P CA 1.616 64.776 63.100 0.101 0.000 0.779 224 P CB -0.068 31.546 31.700 -0.142 0.000 0.780 225 G N -1.869 107.000 108.800 0.116 0.000 2.234 225 G HA2 -0.218 3.736 3.960 -0.011 0.000 0.235 225 G HA3 -0.218 3.736 3.960 -0.011 0.000 0.235 225 G C 0.443 175.294 174.900 -0.082 0.000 0.997 225 G CA 0.247 45.206 45.100 -0.234 0.000 0.623 225 G HN 0.534 nan 8.290 nan 0.000 0.514 226 T N -0.204 114.384 114.554 0.056 0.000 2.918 226 T HA 0.649 4.993 4.350 -0.011 0.000 0.302 226 T C 1.528 176.359 174.700 0.218 0.000 1.045 226 T CA -0.001 62.185 62.100 0.144 0.000 1.114 226 T CB 1.705 70.726 68.868 0.255 0.000 0.965 226 T HN 0.263 nan 8.240 nan 0.000 0.540 227 L N 1.021 122.371 121.223 0.212 0.000 2.513 227 L HA 0.216 4.550 4.340 -0.011 0.000 0.222 227 L C 1.044 178.045 176.870 0.218 0.000 1.096 227 L CA -0.061 54.896 54.840 0.194 0.000 0.857 227 L CB -0.099 42.049 42.059 0.148 0.000 1.026 227 L HN 0.930 nan 8.230 nan 0.000 0.469 228 S N -2.467 113.337 115.700 0.173 0.000 2.596 228 S HA 0.364 4.828 4.470 -0.011 0.000 0.270 228 S C -0.612 173.902 174.600 -0.142 0.000 1.155 228 S CA -0.710 57.499 58.200 0.014 0.000 0.827 228 S CB 2.011 65.188 63.200 -0.040 0.000 1.130 228 S HN -0.064 nan 8.310 nan 0.000 0.467 229 S N 0.041 115.569 115.700 -0.287 0.000 2.545 229 S HA 0.572 5.035 4.470 -0.011 0.000 0.275 229 S C 0.693 175.214 174.600 -0.132 0.000 1.299 229 S CA -0.150 57.871 58.200 -0.298 0.000 1.048 229 S CB 0.557 63.566 63.200 -0.318 0.000 0.938 229 S HN 1.380 nan 8.310 nan 0.000 0.496 230 A N 4.550 127.279 122.820 -0.152 0.000 2.507 230 A HA 0.264 4.578 4.320 -0.011 0.000 0.270 230 A C 1.682 179.178 177.584 -0.145 0.000 1.318 230 A CA -0.132 51.828 52.037 -0.129 0.000 0.924 230 A CB -0.333 18.528 19.000 -0.230 0.000 1.061 230 A HN 0.954 nan 8.150 nan 0.000 0.516 231 K N 0.538 120.861 120.400 -0.128 0.000 2.063 231 K HA -0.171 4.143 4.320 -0.011 0.000 0.208 231 K C 1.596 178.160 176.600 -0.060 0.000 1.048 231 K CA 2.069 58.297 56.287 -0.099 0.000 0.928 231 K CB -0.187 32.263 32.500 -0.084 0.000 0.713 231 K HN 0.497 nan 8.250 nan 0.000 0.442 232 T N -1.831 112.702 114.554 -0.034 0.000 3.188 232 T HA 0.393 4.737 4.350 -0.011 0.000 0.250 232 T C 0.345 175.042 174.700 -0.006 0.000 1.077 232 T CA -0.168 61.924 62.100 -0.013 0.000 0.967 232 T CB 0.208 69.079 68.868 0.006 0.000 1.006 232 T HN 0.260 nan 8.240 nan 0.000 0.552 233 A N 1.779 124.591 122.820 -0.013 0.000 2.445 233 A HA 0.620 4.934 4.320 -0.011 0.000 0.242 233 A C 0.626 178.202 177.584 -0.012 0.000 1.075 233 A CA -0.250 51.786 52.037 -0.002 0.000 0.777 233 A CB 0.128 19.127 19.000 -0.002 0.000 1.013 233 A HN 0.985 nan 8.150 nan 0.000 0.493 234 S N 0.707 116.400 115.700 -0.011 0.000 2.565 234 S HA 0.479 4.943 4.470 -0.011 0.000 0.269 234 S C 0.533 175.121 174.600 -0.020 0.000 1.153 234 S CA -0.313 57.878 58.200 -0.015 0.000 0.835 234 S CB 1.277 64.467 63.200 -0.016 0.000 1.122 234 S HN 0.890 nan 8.310 nan 0.000 0.462 235 R N 0.915 121.403 120.500 -0.021 0.000 2.105 235 R HA -0.128 4.206 4.340 -0.011 0.000 0.239 235 R C 1.570 177.850 176.300 -0.032 0.000 1.135 235 R CA 2.187 58.270 56.100 -0.029 0.000 0.967 235 R CB -0.362 29.922 30.300 -0.028 0.000 0.861 235 R HN 0.819 nan 8.270 nan 0.000 0.442 236 E N 1.052 121.236 120.200 -0.026 0.000 2.072 236 E HA -0.197 4.147 4.350 -0.011 0.000 0.191 236 E C 1.710 178.294 176.600 -0.027 0.000 0.985 236 E CA 1.186 57.572 56.400 -0.024 0.000 0.801 236 E CB -0.285 29.404 29.700 -0.019 0.000 0.750 236 E HN 0.412 nan 8.360 nan 0.000 0.452 237 K N 0.671 121.053 120.400 -0.030 0.000 2.097 237 K HA -0.057 4.256 4.320 -0.011 0.000 0.206 237 K C 2.304 178.877 176.600 -0.045 0.000 1.049 237 K CA 1.208 57.473 56.287 -0.037 0.000 0.933 237 K CB -0.400 32.075 32.500 -0.042 0.000 0.717 237 K HN 0.260 nan 8.250 nan 0.000 0.442 238 G N 1.458 110.226 108.800 -0.053 0.000 2.418 238 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.217 238 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.217 238 G C 1.299 176.162 174.900 -0.062 0.000 1.158 238 G CA 0.575 45.630 45.100 -0.074 0.000 0.771 238 G HN 0.187 nan 8.290 nan 0.000 0.545 239 E N 0.013 120.185 120.200 -0.046 0.000 2.150 239 E HA -0.061 4.283 4.350 -0.011 0.000 0.193 239 E C 2.472 179.060 176.600 -0.019 0.000 0.985 239 E CA 0.460 56.837 56.400 -0.037 0.000 0.814 239 E CB -0.319 29.361 29.700 -0.033 0.000 0.752 239 E HN 0.401 nan 8.360 nan 0.000 0.466 240 L N 1.002 122.219 121.223 -0.011 0.000 2.027 240 L HA -0.102 4.232 4.340 -0.011 0.000 0.206 240 L C 2.187 179.079 176.870 0.036 0.000 1.074 240 L CA 1.360 56.206 54.840 0.010 0.000 0.745 240 L CB -0.501 41.563 42.059 0.007 0.000 0.898 240 L HN 0.009 nan 8.230 nan 0.000 0.433 241 I N -1.096 119.492 120.570 0.030 0.000 2.163 241 I HA -0.300 3.863 4.170 -0.011 0.000 0.243 241 I C 2.366 178.528 176.117 0.075 0.000 1.085 241 I CA 1.217 62.564 61.300 0.078 0.000 1.347 241 I CB -0.438 37.539 38.000 -0.039 0.000 1.044 241 I HN 0.315 nan 8.210 nan 0.000 0.408 242 L N 0.908 122.137 121.223 0.010 0.000 2.042 242 L HA -0.248 4.085 4.340 -0.011 0.000 0.210 242 L C 2.418 179.294 176.870 0.010 0.000 1.076 242 L CA 1.996 56.834 54.840 -0.003 0.000 0.749 242 L CB -0.696 41.337 42.059 -0.042 0.000 0.893 242 L HN 0.194 nan 8.230 nan 0.000 0.432 243 E N -1.017 119.191 120.200 0.013 0.000 2.072 243 E HA -0.136 4.208 4.350 -0.011 0.000 0.191 243 E C 2.112 178.735 176.600 0.038 0.000 0.985 243 E CA 1.495 57.904 56.400 0.015 0.000 0.801 243 E CB -0.311 29.396 29.700 0.012 0.000 0.750 243 E HN 0.324 nan 8.360 nan 0.000 0.452 244 V N -0.272 119.685 119.914 0.071 0.000 2.358 244 V HA -0.307 3.807 4.120 -0.011 0.000 0.246 244 V C 2.505 178.673 176.094 0.124 0.000 1.047 244 V CA 1.739 64.104 62.300 0.108 0.000 1.035 244 V CB -0.474 31.437 31.823 0.148 0.000 0.658 244 V HN 0.445 nan 8.190 nan 0.000 0.452 245 C N -0.742 118.635 119.300 0.128 0.000 2.453 245 C HA -0.082 4.372 4.460 -0.011 0.000 0.277 245 C C 2.750 177.707 174.990 -0.054 0.000 1.262 245 C CA 0.796 59.869 59.018 0.092 0.000 1.718 245 C CB -0.720 27.124 27.740 0.173 0.000 2.031 245 C HN 0.431 nan 8.230 nan 0.000 0.480 246 V N 0.621 120.513 119.914 -0.037 0.000 2.295 246 V HA -0.238 3.875 4.120 -0.011 0.000 0.246 246 V C 2.506 178.557 176.094 -0.070 0.000 1.049 246 V CA 2.269 64.525 62.300 -0.074 0.000 1.024 246 V CB -0.843 30.948 31.823 -0.053 0.000 0.648 246 V HN 0.517 nan 8.190 nan 0.000 0.447 247 Q N 0.862 120.647 119.800 -0.025 0.000 2.050 247 Q HA -0.092 4.241 4.340 -0.011 0.000 0.202 247 Q C 2.196 178.197 176.000 0.003 0.000 0.980 247 Q CA 2.268 58.068 55.803 -0.006 0.000 0.840 247 Q CB -0.986 27.765 28.738 0.021 0.000 0.898 247 Q HN 0.543 nan 8.270 nan 0.000 0.424 248 G N 0.264 109.086 108.800 0.038 0.000 2.418 248 G HA2 -0.206 3.748 3.960 -0.011 0.000 0.217 248 G HA3 -0.206 3.748 3.960 -0.011 0.000 0.217 248 G C 1.438 176.321 174.900 -0.029 0.000 1.158 248 G CA 1.001 46.195 45.100 0.155 0.000 0.771 248 G HN 0.414 nan 8.290 nan 0.000 0.545 249 I N 1.218 121.513 120.570 -0.458 0.000 2.286 249 I HA -0.066 4.098 4.170 -0.011 0.000 0.245 249 I C 3.275 179.255 176.117 -0.228 0.000 1.104 249 I CA 0.780 61.693 61.300 -0.644 0.000 1.397 249 I CB -0.189 37.386 38.000 -0.708 0.000 1.072 249 I HN 0.225 nan 8.210 nan 0.000 0.417 250 A N 0.744 123.478 122.820 -0.143 0.000 1.908 250 A HA -0.267 4.046 4.320 -0.011 0.000 0.218 250 A C 1.949 179.516 177.584 -0.027 0.000 1.181 250 A CA 2.283 54.279 52.037 -0.068 0.000 0.627 250 A CB -0.642 18.327 19.000 -0.052 0.000 0.818 250 A HN 0.347 nan 8.150 nan 0.000 0.445 251 D N -0.121 120.276 120.400 -0.005 0.000 2.117 251 D HA -0.018 4.616 4.640 -0.011 0.000 0.198 251 D C 2.256 178.576 176.300 0.033 0.000 0.982 251 D CA 1.515 55.529 54.000 0.023 0.000 0.828 251 D CB -0.494 40.335 40.800 0.048 0.000 0.967 251 D HN 0.427 nan 8.370 nan 0.000 0.464 252 A N 0.633 123.493 122.820 0.067 0.000 1.902 252 A HA -0.125 4.188 4.320 -0.011 0.000 0.217 252 A C 2.358 179.937 177.584 -0.009 0.000 1.181 252 A CA 0.923 53.009 52.037 0.081 0.000 0.623 252 A CB -0.676 18.477 19.000 0.254 0.000 0.818 252 A HN 0.197 nan 8.150 nan 0.000 0.443 253 I N -1.130 119.431 120.570 -0.015 0.000 2.353 253 I HA -0.208 3.956 4.170 -0.011 0.000 0.248 253 I C 2.706 178.835 176.117 0.020 0.000 1.119 253 I CA 0.996 62.292 61.300 -0.007 0.000 1.417 253 I CB -0.303 37.734 38.000 0.060 0.000 1.078 253 I HN 0.258 nan 8.210 nan 0.000 0.421 254 R N 0.460 120.972 120.500 0.020 0.000 2.096 254 R HA -0.215 4.119 4.340 -0.011 0.000 0.235 254 R C 2.206 178.509 176.300 0.005 0.000 1.127 254 R CA 1.524 57.639 56.100 0.026 0.000 0.968 254 R CB -0.270 30.038 30.300 0.014 0.000 0.861 254 R HN 0.442 nan 8.270 nan 0.000 0.440 255 E N 0.476 120.663 120.200 -0.022 0.000 2.072 255 E HA -0.166 4.178 4.350 -0.011 0.000 0.190 255 E C 1.535 178.083 176.600 -0.088 0.000 0.982 255 E CA 0.920 57.296 56.400 -0.039 0.000 0.803 255 E CB 0.293 29.973 29.700 -0.033 0.000 0.755 255 E HN 0.204 nan 8.360 nan 0.000 0.453 256 E N -0.417 119.669 120.200 -0.190 0.000 2.158 256 E HA -0.066 4.277 4.350 -0.011 0.000 0.191 256 E C 0.008 176.370 176.600 -0.397 0.000 0.982 256 E CA 0.591 56.761 56.400 -0.383 0.000 0.823 256 E CB 0.186 29.494 29.700 -0.654 0.000 0.766 256 E HN 0.197 nan 8.360 nan 0.000 0.468 257 F N 1.629 121.565 119.950 -0.023 0.000 2.523 257 F HA 0.297 4.817 4.527 -0.011 0.000 0.322 257 F C -2.167 173.613 175.800 -0.034 0.000 1.361 257 F CA -3.455 54.522 58.000 -0.038 0.000 1.151 257 F CB 0.720 39.690 39.000 -0.050 0.000 1.391 257 F HN -0.210 nan 8.300 nan 0.000 0.566 258 P HA 0.233 nan 4.420 nan 0.000 0.275 258 P C -2.183 175.145 177.300 0.048 0.000 1.228 258 P CA -0.912 62.225 63.100 0.061 0.000 0.786 258 P CB 0.448 32.167 31.700 0.033 0.000 0.927 259 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