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 3nh2_1_E DATA FIRST_RESID 9 DATA SEQUENCE GLcDRFRGFY PVVIDVETAG FNAKTDALLE IAAITLKMDE QGWLMPDTTL DATA SEQUENCE HFHVEPFVGA NLQPEALAFN GIDPNDPDRG AVSEYEALHE IFKVVRKGIK DATA SEQUENCE ASGcNRAIMV AHNANFDHSF MMAAAERASL KRNPFHPFAT FDTAALAGLA DATA SEQUENCE LGQTVLSKAC QTAGMDFDST QAHSALYDTE RTAVLFCEIV NRWKRLGGWP DATA SEQUENCE LSAAEE 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 9 G C 0.000 174.932 174.900 0.053 0.000 0.946 9 G CA 0.000 45.129 45.100 0.048 0.000 0.502 10 L N 0.471 121.744 121.223 0.084 0.000 2.079 10 L HA -0.019 4.321 4.340 0.001 0.000 0.210 10 L C 2.377 179.334 176.870 0.146 0.000 1.081 10 L CA 2.615 57.527 54.840 0.120 0.000 0.752 10 L CB -0.430 41.735 42.059 0.177 0.000 0.896 10 L HN 0.579 nan 8.230 nan 0.000 0.433 11 c N -0.265 118.424 118.600 0.147 0.000 2.626 11 c HA 0.101 4.671 4.570 0.001 0.000 0.266 11 c C 1.842 176.007 174.090 0.126 0.000 1.317 11 c CA -0.110 56.320 56.329 0.168 0.000 1.716 11 c CB -1.237 41.361 42.510 0.148 0.000 1.819 11 c HN 0.526 nan 8.230 nan 0.000 0.578 12 D N 0.641 121.091 120.400 0.083 0.000 2.327 12 D HA -0.009 4.631 4.640 0.001 0.000 0.205 12 D C 2.345 178.665 176.300 0.033 0.000 0.989 12 D CA 0.483 54.535 54.000 0.086 0.000 0.873 12 D CB -0.170 40.692 40.800 0.103 0.000 0.955 12 D HN 0.246 nan 8.370 nan 0.000 0.515 13 R N 0.228 120.632 120.500 -0.160 0.000 2.092 13 R HA -0.017 4.323 4.340 0.001 0.000 0.231 13 R C 0.436 176.149 176.300 -0.977 0.000 1.119 13 R CA 1.109 56.778 56.100 -0.717 0.000 0.970 13 R CB -0.351 29.351 30.300 -0.996 0.000 0.864 13 R HN 0.087 nan 8.270 nan 0.000 0.440 14 F N 0.687 120.610 119.950 -0.044 0.000 2.761 14 F HA 0.441 4.968 4.527 0.000 0.000 0.367 14 F C -0.105 175.676 175.800 -0.032 0.000 1.386 14 F CA -0.849 57.132 58.000 -0.032 0.000 1.177 14 F CB 0.704 39.798 39.000 0.155 0.000 1.092 14 F HN -0.195 nan 8.300 nan 0.000 0.517 15 R N 0.557 121.121 120.500 0.107 0.000 3.322 15 R HA -0.224 4.116 4.340 0.001 0.000 0.253 15 R C 1.189 177.661 176.300 0.286 0.000 0.987 15 R CA 0.652 56.822 56.100 0.118 0.000 0.666 15 R CB -2.253 28.042 30.300 -0.008 0.000 1.072 15 R HN 0.933 nan 8.270 nan 0.000 0.447 16 G N -1.261 107.718 108.800 0.297 0.000 2.162 16 G HA2 -0.353 3.608 3.960 0.001 0.000 0.260 16 G HA3 -0.353 3.608 3.960 0.001 0.000 0.260 16 G C -0.021 175.132 174.900 0.421 0.000 0.976 16 G CA 0.293 45.577 45.100 0.306 0.000 0.655 16 G HN 0.313 nan 8.290 nan 0.000 0.533 17 F N 0.235 120.276 119.950 0.151 0.000 2.438 17 F HA 0.516 5.043 4.527 0.001 0.000 0.356 17 F C 0.537 176.427 175.800 0.151 0.000 1.099 17 F CA -1.765 56.289 58.000 0.090 0.000 1.185 17 F CB 0.533 39.537 39.000 0.007 0.000 1.115 17 F HN 0.137 nan 8.300 nan 0.000 0.526 18 Y N 6.332 126.645 120.300 0.021 0.000 2.518 18 Y HA 0.401 4.951 4.550 0.001 0.000 0.344 18 Y C -2.462 173.396 175.900 -0.069 0.000 0.982 18 Y CA -3.476 54.621 58.100 -0.006 0.000 1.234 18 Y CB 0.474 38.877 38.460 -0.095 0.000 1.114 18 Y HN 0.347 nan 8.280 nan 0.000 0.515 19 P HA 0.136 nan 4.420 nan 0.000 0.276 19 P C -1.238 175.865 177.300 -0.330 0.000 1.243 19 P CA 0.125 63.053 63.100 -0.287 0.000 0.768 19 P CB 1.086 32.673 31.700 -0.189 0.000 0.856 20 V N 5.059 124.871 119.914 -0.170 0.000 2.443 20 V HA 0.190 4.310 4.120 0.001 0.000 0.293 20 V C 0.155 176.254 176.094 0.007 0.000 1.021 20 V CA -0.873 61.411 62.300 -0.027 0.000 0.848 20 V CB 2.063 34.013 31.823 0.211 0.000 0.998 20 V HN 0.221 nan 8.190 nan 0.000 0.424 21 V N 6.175 126.068 119.914 -0.035 0.000 2.508 21 V HA 0.388 4.508 4.120 0.001 0.000 0.281 21 V C 0.043 176.153 176.094 0.027 0.000 1.041 21 V CA 0.002 62.283 62.300 -0.032 0.000 1.016 21 V CB 0.864 32.670 31.823 -0.029 0.000 0.984 21 V HN 0.574 nan 8.190 nan 0.000 0.478 22 I N 3.824 124.408 120.570 0.023 0.000 2.582 22 I HA 0.555 4.726 4.170 0.001 0.000 0.292 22 I C -0.791 175.357 176.117 0.052 0.000 1.066 22 I CA -0.384 60.934 61.300 0.030 0.000 1.053 22 I CB 2.050 40.034 38.000 -0.027 0.000 1.241 22 I HN 0.668 nan 8.210 nan 0.000 0.421 23 D N 4.125 124.562 120.400 0.062 0.000 2.732 23 D HA 0.676 5.317 4.640 0.001 0.000 0.229 23 D C -1.187 175.162 176.300 0.081 0.000 1.152 23 D CA -0.278 53.776 54.000 0.090 0.000 0.854 23 D CB 2.621 43.476 40.800 0.091 0.000 1.590 23 D HN 0.376 nan 8.370 nan 0.000 0.468 24 V N -0.066 119.908 119.914 0.099 0.000 2.914 24 V HA 0.809 4.930 4.120 0.001 0.000 0.314 24 V C -0.962 175.171 176.094 0.066 0.000 1.084 24 V CA -0.705 61.627 62.300 0.053 0.000 0.963 24 V CB 2.054 33.865 31.823 -0.020 0.000 1.025 24 V HN 0.475 nan 8.190 nan 0.000 0.432 25 E N 2.152 122.373 120.200 0.035 0.000 2.195 25 E HA 0.745 5.095 4.350 0.001 0.000 0.271 25 E C -0.249 176.321 176.600 -0.050 0.000 0.923 25 E CA -0.200 56.224 56.400 0.040 0.000 0.790 25 E CB 2.225 31.975 29.700 0.084 0.000 1.155 25 E HN 1.146 nan 8.360 nan 0.000 0.402 26 T N -2.670 111.832 114.554 -0.088 0.000 2.812 26 T HA 0.695 5.045 4.350 0.001 0.000 0.294 26 T C -0.257 174.398 174.700 -0.075 0.000 1.159 26 T CA -0.763 61.237 62.100 -0.168 0.000 1.008 26 T CB 1.560 70.112 68.868 -0.527 0.000 1.289 26 T HN 0.251 nan 8.240 nan 0.000 0.514 27 A N -0.006 122.794 122.820 -0.032 0.000 2.842 27 A HA 0.820 5.140 4.320 0.001 0.000 0.298 27 A C 0.859 178.434 177.584 -0.014 0.000 1.293 27 A CA 0.179 52.204 52.037 -0.021 0.000 0.959 27 A CB -1.060 17.935 19.000 -0.008 0.000 1.119 27 A HN 1.839 nan 8.150 nan 0.000 0.564 28 G N -1.986 106.780 108.800 -0.058 0.000 2.341 28 G HA2 0.313 4.273 3.960 0.001 0.000 0.293 28 G HA3 0.313 4.273 3.960 0.001 0.000 0.293 28 G C -0.449 174.480 174.900 0.048 0.000 1.298 28 G CA -0.617 44.451 45.100 -0.054 0.000 0.868 28 G HN 0.053 nan 8.290 nan 0.000 0.540 29 F N 0.374 120.544 119.950 0.368 0.000 2.731 29 F HA 0.378 4.905 4.527 0.000 0.000 0.298 29 F C 1.355 177.384 175.800 0.382 0.000 1.106 29 F CA -0.371 57.937 58.000 0.513 0.000 1.329 29 F CB 0.591 39.789 39.000 0.329 0.000 1.100 29 F HN 0.290 nan 8.300 nan 0.000 0.592 30 N N 1.005 119.924 118.700 0.366 0.000 2.420 30 N HA 0.246 4.986 4.740 0.001 0.000 0.249 30 N C 0.994 176.360 175.510 -0.241 0.000 1.033 30 N CA 0.330 53.426 53.050 0.077 0.000 0.944 30 N CB 1.536 40.078 38.487 0.092 0.000 1.113 30 N HN 0.125 nan 8.380 nan 0.000 0.502 31 A N 4.590 126.959 122.820 -0.752 0.000 1.972 31 A HA -0.119 4.201 4.320 0.001 0.000 0.219 31 A C 1.915 179.173 177.584 -0.544 0.000 1.169 31 A CA 1.305 52.528 52.037 -1.358 0.000 0.635 31 A CB -0.044 18.239 19.000 -1.195 0.000 0.810 31 A HN 0.707 nan 8.150 nan 0.000 0.446 32 K N -1.093 119.138 120.400 -0.281 0.000 2.243 32 K HA -0.045 4.275 4.320 0.001 0.000 0.201 32 K C 1.879 178.486 176.600 0.011 0.000 1.051 32 K CA 1.559 57.759 56.287 -0.144 0.000 0.970 32 K CB -0.005 32.434 32.500 -0.101 0.000 0.755 32 K HN 0.717 nan 8.250 nan 0.000 0.465 33 T N -2.092 112.511 114.554 0.081 0.000 2.969 33 T HA 0.083 4.433 4.350 0.001 0.000 0.250 33 T C 0.354 175.209 174.700 0.259 0.000 1.021 33 T CA -0.316 61.898 62.100 0.190 0.000 1.003 33 T CB 0.243 69.175 68.868 0.107 0.000 1.040 33 T HN -0.180 nan 8.240 nan 0.000 0.492 34 D N 2.223 122.776 120.400 0.256 0.000 2.175 34 D HA 0.630 5.270 4.640 0.001 0.000 0.248 34 D C -0.119 176.416 176.300 0.392 0.000 1.047 34 D CA -0.364 53.795 54.000 0.265 0.000 0.883 34 D CB 1.659 42.638 40.800 0.297 0.000 1.180 34 D HN 0.480 nan 8.370 nan 0.000 0.438 35 A N 1.693 124.611 122.820 0.162 0.000 2.477 35 A HA 0.207 4.527 4.320 0.001 0.000 0.246 35 A C -0.074 177.652 177.584 0.237 0.000 1.078 35 A CA -0.290 51.830 52.037 0.138 0.000 0.770 35 A CB 0.105 19.058 19.000 -0.079 0.000 1.011 35 A HN 0.488 nan 8.150 nan 0.000 0.494 36 L N 3.092 124.497 121.223 0.303 0.000 2.313 36 L HA 0.366 4.706 4.340 0.001 0.000 0.282 36 L C 0.429 177.363 176.870 0.106 0.000 1.092 36 L CA 0.357 55.299 54.840 0.171 0.000 0.831 36 L CB 0.380 42.559 42.059 0.200 0.000 1.159 36 L HN 0.720 nan 8.230 nan 0.000 0.442 37 L N 3.381 124.638 121.223 0.057 0.000 2.575 37 L HA 0.426 4.766 4.340 0.001 0.000 0.228 37 L C 0.286 177.222 176.870 0.111 0.000 1.075 37 L CA 0.025 54.910 54.840 0.075 0.000 0.867 37 L CB 0.270 42.361 42.059 0.054 0.000 1.097 37 L HN 0.698 nan 8.230 nan 0.000 0.485 38 E N 0.338 120.590 120.200 0.085 0.000 2.422 38 E HA 0.444 4.795 4.350 0.001 0.000 0.289 38 E C -1.785 174.855 176.600 0.066 0.000 0.985 38 E CA -0.424 56.031 56.400 0.091 0.000 0.812 38 E CB 2.806 32.569 29.700 0.104 0.000 1.226 38 E HN 0.017 nan 8.360 nan 0.000 0.419 39 I N 2.726 123.347 120.570 0.084 0.000 2.656 39 I HA 0.815 4.985 4.170 0.001 0.000 0.292 39 I C -1.789 174.396 176.117 0.115 0.000 1.144 39 I CA -0.486 60.866 61.300 0.088 0.000 1.038 39 I CB 1.667 39.712 38.000 0.074 0.000 1.244 39 I HN 0.644 nan 8.210 nan 0.000 0.420 40 A N 5.568 128.441 122.820 0.087 0.000 2.401 40 A HA 0.984 5.304 4.320 0.001 0.000 0.310 40 A C -1.356 176.278 177.584 0.082 0.000 1.075 40 A CA -0.332 51.754 52.037 0.083 0.000 0.746 40 A CB 1.748 20.780 19.000 0.053 0.000 1.277 40 A HN 1.018 nan 8.150 nan 0.000 0.425 41 A N 1.393 124.268 122.820 0.091 0.000 2.422 41 A HA 0.793 5.113 4.320 0.001 0.000 0.302 41 A C -1.120 176.514 177.584 0.083 0.000 1.041 41 A CA -0.314 51.785 52.037 0.103 0.000 0.708 41 A CB 0.915 20.010 19.000 0.159 0.000 1.257 41 A HN 0.794 nan 8.150 nan 0.000 0.414 42 I N 2.723 123.335 120.570 0.070 0.000 2.497 42 I HA 0.260 4.430 4.170 0.001 0.000 0.284 42 I C 0.546 176.683 176.117 0.033 0.000 1.060 42 I CA -0.456 60.874 61.300 0.050 0.000 1.071 42 I CB 2.273 40.291 38.000 0.031 0.000 1.216 42 I HN 0.830 nan 8.210 nan 0.000 0.442 43 T N 4.590 119.170 114.554 0.043 0.000 2.813 43 T HA 0.629 4.979 4.350 0.001 0.000 0.297 43 T C -0.169 174.511 174.700 -0.033 0.000 1.036 43 T CA -0.430 61.659 62.100 -0.017 0.000 1.044 43 T CB 1.274 70.196 68.868 0.091 0.000 0.993 43 T HN 0.341 nan 8.240 nan 0.000 0.535 44 L N 1.050 122.200 121.223 -0.121 0.000 2.323 44 L HA 0.720 5.061 4.340 0.001 0.000 0.265 44 L C 0.002 176.883 176.870 0.019 0.000 1.012 44 L CA -1.290 53.540 54.840 -0.015 0.000 0.820 44 L CB 2.109 44.188 42.059 0.033 0.000 1.334 44 L HN 0.905 nan 8.230 nan 0.000 0.427 45 K N 1.104 121.554 120.400 0.083 0.000 2.512 45 K HA 0.705 5.026 4.320 0.001 0.000 0.263 45 K C -1.544 175.127 176.600 0.119 0.000 0.966 45 K CA -0.897 55.454 56.287 0.107 0.000 0.851 45 K CB 2.735 35.299 32.500 0.106 0.000 1.395 45 K HN 0.446 nan 8.250 nan 0.000 0.440 46 M N 2.691 122.358 119.600 0.113 0.000 2.364 46 M HA 0.192 4.672 4.480 0.001 0.000 0.334 46 M C -1.004 175.351 176.300 0.092 0.000 1.107 46 M CA -0.737 54.625 55.300 0.103 0.000 0.988 46 M CB 1.864 34.507 32.600 0.072 0.000 1.673 46 M HN 0.875 nan 8.290 nan 0.000 0.441 47 D N 1.478 121.943 120.400 0.107 0.000 2.478 47 D HA 0.119 4.759 4.640 0.001 0.000 0.269 47 D C 0.440 176.767 176.300 0.046 0.000 1.232 47 D CA -0.237 53.821 54.000 0.096 0.000 1.059 47 D CB 0.577 41.465 40.800 0.148 0.000 1.104 47 D HN 0.413 nan 8.370 nan 0.000 0.566 48 E N -1.071 119.154 120.200 0.042 0.000 2.204 48 E HA -0.130 4.221 4.350 0.001 0.000 0.194 48 E C 1.756 178.329 176.600 -0.045 0.000 0.989 48 E CA 1.145 57.550 56.400 0.009 0.000 0.824 48 E CB -0.155 29.559 29.700 0.023 0.000 0.756 48 E HN 0.465 nan 8.360 nan 0.000 0.477 49 Q N -1.098 118.664 119.800 -0.064 0.000 2.472 49 Q HA 0.078 4.418 4.340 0.001 0.000 0.208 49 Q C 0.666 176.342 176.000 -0.540 0.000 0.958 49 Q CA 0.582 56.241 55.803 -0.241 0.000 0.932 49 Q CB 0.464 29.122 28.738 -0.133 0.000 1.007 49 Q HN 0.386 nan 8.270 nan 0.000 0.508 50 G N 0.512 109.115 108.800 -0.329 0.000 2.132 50 G HA2 -0.221 3.739 3.960 0.001 0.000 0.234 50 G HA3 -0.221 3.739 3.960 0.001 0.000 0.234 50 G C -0.595 174.135 174.900 -0.283 0.000 0.989 50 G CA -0.311 44.614 45.100 -0.291 0.000 0.676 50 G HN 0.308 nan 8.290 nan 0.000 0.522 51 W N -0.603 120.724 121.300 0.045 0.000 2.315 51 W HA 0.679 5.340 4.660 0.001 0.000 0.316 51 W C 0.475 177.017 176.519 0.039 0.000 1.211 51 W CA -1.335 56.033 57.345 0.037 0.000 1.201 51 W CB 0.848 30.328 29.460 0.034 0.000 1.184 51 W HN 0.149 nan 8.180 nan 0.000 0.544 52 L N 6.008 127.413 121.223 0.304 0.000 2.326 52 L HA 0.566 4.906 4.340 0.001 0.000 0.278 52 L C 0.073 177.048 176.870 0.174 0.000 1.092 52 L CA -0.614 54.345 54.840 0.199 0.000 0.810 52 L CB 0.469 42.628 42.059 0.167 0.000 1.153 52 L HN 0.528 nan 8.230 nan 0.000 0.439 53 M N 3.414 123.103 119.600 0.148 0.000 2.682 53 M HA 0.619 5.099 4.480 0.001 0.000 0.272 53 M C -2.850 173.511 176.300 0.101 0.000 1.232 53 M CA -1.838 53.532 55.300 0.116 0.000 0.849 53 M CB 1.758 34.419 32.600 0.101 0.000 1.695 53 M HN 0.165 nan 8.290 nan 0.000 0.481 54 P HA 0.189 nan 4.420 nan 0.000 0.269 54 P C -1.067 176.270 177.300 0.062 0.000 1.209 54 P CA 0.337 63.476 63.100 0.065 0.000 0.776 54 P CB 0.711 32.440 31.700 0.049 0.000 0.876 55 D N 0.679 121.114 120.400 0.059 0.000 2.949 55 D HA 0.081 4.722 4.640 0.001 0.000 0.247 55 D C -0.269 176.068 176.300 0.062 0.000 1.552 55 D CA 0.908 54.947 54.000 0.066 0.000 1.231 55 D CB 0.051 40.900 40.800 0.083 0.000 0.990 55 D HN 0.183 nan 8.370 nan 0.000 0.270 56 T N 0.422 115.018 114.554 0.070 0.000 2.795 56 T HA 0.584 4.934 4.350 0.001 0.000 0.282 56 T C -0.588 174.147 174.700 0.058 0.000 0.980 56 T CA -0.365 61.775 62.100 0.066 0.000 1.012 56 T CB 1.572 70.489 68.868 0.082 0.000 0.936 56 T HN -0.011 nan 8.240 nan 0.000 0.457 57 T N 4.437 119.017 114.554 0.044 0.000 2.779 57 T HA 0.620 4.970 4.350 0.001 0.000 0.280 57 T C -0.408 174.304 174.700 0.021 0.000 0.987 57 T CA -0.628 61.494 62.100 0.036 0.000 0.966 57 T CB 0.458 69.341 68.868 0.026 0.000 0.933 57 T HN 0.326 nan 8.240 nan 0.000 0.442 58 L N 3.985 125.216 121.223 0.012 0.000 2.381 58 L HA 0.711 5.051 4.340 0.001 0.000 0.268 58 L C -0.473 176.321 176.870 -0.126 0.000 0.997 58 L CA -1.182 53.599 54.840 -0.099 0.000 0.818 58 L CB 1.909 43.973 42.059 0.009 0.000 1.310 58 L HN 0.873 nan 8.230 nan 0.000 0.416 59 H N 0.228 118.977 119.070 -0.535 0.000 2.974 59 H HA 0.732 5.288 4.556 0.001 0.000 0.366 59 H C -1.941 172.913 175.328 -0.790 0.000 1.155 59 H CA -0.775 55.002 56.048 -0.452 0.000 1.186 59 H CB 1.598 31.187 29.762 -0.288 0.000 1.799 59 H HN 0.313 nan 8.280 nan 0.000 0.541 60 F N 0.924 120.775 119.950 -0.165 0.000 2.581 60 F HA 0.315 4.842 4.527 0.001 0.000 0.311 60 F C -0.454 175.242 175.800 -0.174 0.000 1.113 60 F CA -0.846 57.038 58.000 -0.193 0.000 0.935 60 F CB 2.107 41.040 39.000 -0.112 0.000 1.232 60 F HN 0.651 nan 8.300 nan 0.000 0.445 61 H N 1.414 120.611 119.070 0.211 0.000 2.580 61 H HA 0.590 5.146 4.556 0.000 0.000 0.322 61 H C -0.675 174.730 175.328 0.130 0.000 1.082 61 H CA -0.464 55.672 56.048 0.147 0.000 1.383 61 H CB 1.263 31.090 29.762 0.108 0.000 1.450 61 H HN 0.287 nan 8.280 nan 0.000 0.505 62 V N 2.877 122.914 119.914 0.205 0.000 2.513 62 V HA 0.116 4.236 4.120 0.001 0.000 0.299 62 V C 0.165 176.323 176.094 0.106 0.000 1.035 62 V CA -0.903 61.473 62.300 0.128 0.000 0.889 62 V CB 1.670 33.551 31.823 0.096 0.000 0.988 62 V HN 0.729 nan 8.190 nan 0.000 0.440 63 E N 6.481 126.731 120.200 0.083 0.000 2.316 63 E HA 0.329 4.679 4.350 0.001 0.000 0.275 63 E C -2.548 174.089 176.600 0.063 0.000 1.029 63 E CA -1.743 54.693 56.400 0.060 0.000 0.871 63 E CB 1.058 30.787 29.700 0.048 0.000 1.022 63 E HN 0.399 nan 8.360 nan 0.000 0.418 64 P HA 0.012 nan 4.420 nan 0.000 0.264 64 P C -0.755 176.521 177.300 -0.041 0.000 1.193 64 P CA 0.161 63.233 63.100 -0.046 0.000 0.763 64 P CB -0.015 31.610 31.700 -0.125 0.000 0.810 65 F N 1.843 121.807 119.950 0.024 0.000 2.496 65 F HA 0.234 4.762 4.527 0.000 0.000 0.344 65 F C 0.139 175.946 175.800 0.012 0.000 1.155 65 F CA -1.239 56.770 58.000 0.016 0.000 1.302 65 F CB -0.303 38.707 39.000 0.016 0.000 1.159 65 F HN -0.007 nan 8.300 nan 0.000 0.595 66 V N 4.102 124.114 119.914 0.163 0.000 2.475 66 V HA 0.281 4.401 4.120 0.001 0.000 0.292 66 V C 1.097 177.245 176.094 0.090 0.000 1.003 66 V CA 1.522 63.864 62.300 0.070 0.000 1.120 66 V CB -0.152 31.720 31.823 0.082 0.000 0.937 66 V HN 1.344 nan 8.190 nan 0.000 0.476 67 G N 3.905 112.676 108.800 -0.049 0.000 2.195 67 G HA2 -0.093 3.868 3.960 0.001 0.000 0.224 67 G HA3 -0.093 3.868 3.960 0.001 0.000 0.224 67 G C 0.443 175.249 174.900 -0.156 0.000 0.990 67 G CA 0.086 45.171 45.100 -0.024 0.000 0.639 67 G HN 1.484 nan 8.290 nan 0.000 0.514 68 A N 0.203 122.673 122.820 -0.584 0.000 2.483 68 A HA 0.552 4.873 4.320 0.001 0.000 0.238 68 A C 0.514 177.901 177.584 -0.328 0.000 1.070 68 A CA 0.249 51.770 52.037 -0.858 0.000 0.770 68 A CB 0.183 18.166 19.000 -1.696 0.000 1.008 68 A HN 0.390 nan 8.150 nan 0.000 0.497 69 N N 0.509 119.112 118.700 -0.162 0.000 2.530 69 N HA 0.409 5.149 4.740 0.001 0.000 0.277 69 N C -0.892 174.578 175.510 -0.066 0.000 1.168 69 N CA -0.218 52.791 53.050 -0.068 0.000 0.979 69 N CB 0.999 39.490 38.487 0.006 0.000 1.141 69 N HN 0.377 nan 8.380 nan 0.000 0.459 70 L N 2.579 123.774 121.223 -0.046 0.000 2.384 70 L HA 0.243 4.583 4.340 0.001 0.000 0.261 70 L C -0.156 176.706 176.870 -0.013 0.000 1.024 70 L CA -0.585 54.235 54.840 -0.033 0.000 0.899 70 L CB 0.578 42.610 42.059 -0.044 0.000 1.243 70 L HN 0.282 nan 8.230 nan 0.000 0.449 71 Q N 3.627 123.426 119.800 -0.001 0.000 2.255 71 Q HA 0.104 4.444 4.340 0.001 0.000 0.280 71 Q C -1.405 174.594 176.000 -0.002 0.000 1.068 71 Q CA -1.362 54.444 55.803 0.005 0.000 0.911 71 Q CB 0.909 29.652 28.738 0.008 0.000 1.157 71 Q HN 0.299 nan 8.270 nan 0.000 0.380 72 P HA -0.201 nan 4.420 nan 0.000 0.217 72 P C 0.965 178.273 177.300 0.013 0.000 1.150 72 P CA 1.318 64.421 63.100 0.005 0.000 0.832 72 P CB 0.354 32.059 31.700 0.009 0.000 0.787 73 E N 0.233 120.446 120.200 0.021 0.000 2.204 73 E HA -0.109 4.241 4.350 0.001 0.000 0.194 73 E C 1.803 178.423 176.600 0.034 0.000 0.989 73 E CA 1.508 57.930 56.400 0.037 0.000 0.824 73 E CB -1.373 28.357 29.700 0.050 0.000 0.756 73 E HN 0.135 nan 8.360 nan 0.000 0.477 74 A N 1.023 123.835 122.820 -0.013 0.000 1.930 74 A HA 0.087 4.408 4.320 0.001 0.000 0.215 74 A C 2.243 179.843 177.584 0.027 0.000 1.176 74 A CA 1.033 53.046 52.037 -0.040 0.000 0.632 74 A CB -0.535 18.391 19.000 -0.124 0.000 0.819 74 A HN 0.289 nan 8.150 nan 0.000 0.445 75 L N -0.830 120.395 121.223 0.002 0.000 2.156 75 L HA -0.087 4.254 4.340 0.001 0.000 0.208 75 L C 2.980 179.833 176.870 -0.028 0.000 1.095 75 L CA 0.845 55.676 54.840 -0.014 0.000 0.770 75 L CB -0.513 41.535 42.059 -0.018 0.000 0.914 75 L HN 0.409 nan 8.230 nan 0.000 0.439 76 A N 0.016 122.835 122.820 -0.002 0.000 1.930 76 A HA -0.236 4.084 4.320 0.001 0.000 0.217 76 A C 2.161 179.722 177.584 -0.038 0.000 1.175 76 A CA 1.224 53.254 52.037 -0.012 0.000 0.627 76 A CB -0.690 18.323 19.000 0.022 0.000 0.815 76 A HN 0.393 nan 8.150 nan 0.000 0.443 77 F N 2.477 122.341 119.950 -0.143 0.000 2.146 77 F HA -0.185 4.343 4.527 0.000 0.000 0.298 77 F C 1.710 177.171 175.800 -0.565 0.000 1.096 77 F CA 1.979 59.857 58.000 -0.204 0.000 1.275 77 F CB -0.106 38.833 39.000 -0.102 0.000 1.008 77 F HN 0.458 nan 8.300 nan 0.000 0.480 78 N N -0.523 117.926 118.700 -0.418 0.000 2.236 78 N HA 0.161 4.901 4.740 0.001 0.000 0.196 78 N C 1.169 176.463 175.510 -0.361 0.000 1.114 78 N CA 0.610 53.301 53.050 -0.598 0.000 0.859 78 N CB -0.271 38.149 38.487 -0.112 0.000 0.982 78 N HN 0.275 nan 8.380 nan 0.000 0.493 79 G N 0.668 109.307 108.800 -0.268 0.000 2.341 79 G HA2 -0.280 3.680 3.960 0.001 0.000 0.292 79 G HA3 -0.280 3.680 3.960 0.001 0.000 0.292 79 G C -0.366 174.482 174.900 -0.087 0.000 1.021 79 G CA 0.396 45.406 45.100 -0.151 0.000 0.905 79 G HN 0.476 nan 8.290 nan 0.000 0.508 80 I N 0.277 120.807 120.570 -0.065 0.000 2.336 80 I HA 0.246 4.417 4.170 0.001 0.000 0.292 80 I C -0.311 175.787 176.117 -0.033 0.000 0.991 80 I CA -0.751 60.529 61.300 -0.033 0.000 1.227 80 I CB 1.539 39.538 38.000 -0.002 0.000 1.366 80 I HN 0.025 nan 8.210 nan 0.000 0.466 81 D N 9.577 129.955 120.400 -0.037 0.000 2.428 81 D HA 0.223 4.863 4.640 0.001 0.000 0.221 81 D C -1.504 174.776 176.300 -0.032 0.000 1.123 81 D CA -2.406 51.573 54.000 -0.034 0.000 0.869 81 D CB 1.400 42.178 40.800 -0.037 0.000 1.032 81 D HN 0.220 nan 8.370 nan 0.000 0.506 82 P HA -0.088 nan 4.420 nan 0.000 0.225 82 P C 0.407 177.693 177.300 -0.023 0.000 1.148 82 P CA 0.622 63.709 63.100 -0.020 0.000 0.779 82 P CB 0.485 32.172 31.700 -0.022 0.000 0.780 83 N N -0.378 118.307 118.700 -0.027 0.000 2.325 83 N HA -0.025 4.715 4.740 0.001 0.000 0.182 83 N C 0.327 175.820 175.510 -0.028 0.000 1.088 83 N CA 0.195 53.230 53.050 -0.025 0.000 0.879 83 N CB -0.478 37.995 38.487 -0.023 0.000 0.983 83 N HN 0.133 nan 8.380 nan 0.000 0.471 84 D N 2.406 122.785 120.400 -0.036 0.000 2.570 84 D HA -0.029 4.611 4.640 0.001 0.000 0.243 84 D C -1.501 174.774 176.300 -0.041 0.000 1.171 84 D CA -1.098 52.876 54.000 -0.043 0.000 0.879 84 D CB 1.097 41.861 40.800 -0.060 0.000 1.143 84 D HN 0.083 nan 8.370 nan 0.000 0.511 85 P HA -0.031 nan 4.420 nan 0.000 0.223 85 P C 0.240 177.524 177.300 -0.026 0.000 1.151 85 P CA 0.727 63.813 63.100 -0.024 0.000 0.787 85 P CB 0.357 32.046 31.700 -0.019 0.000 0.788 86 D N -1.170 119.207 120.400 -0.038 0.000 2.369 86 D HA 0.043 4.683 4.640 0.001 0.000 0.211 86 D C 1.762 178.022 176.300 -0.067 0.000 1.077 86 D CA 0.116 54.093 54.000 -0.039 0.000 0.842 86 D CB 0.075 40.854 40.800 -0.034 0.000 0.947 86 D HN 0.341 nan 8.370 nan 0.000 0.509 87 R N 0.854 121.292 120.500 -0.103 0.000 2.235 87 R HA 0.060 4.400 4.340 0.001 0.000 0.213 87 R C 1.176 177.385 176.300 -0.151 0.000 1.059 87 R CA 0.857 56.826 56.100 -0.218 0.000 0.997 87 R CB -0.499 29.646 30.300 -0.257 0.000 0.884 87 R HN -0.075 nan 8.270 nan 0.000 0.462 88 G N 1.171 109.951 108.800 -0.033 0.000 2.367 88 G HA2 -0.211 3.749 3.960 0.001 0.000 0.295 88 G HA3 -0.211 3.749 3.960 0.001 0.000 0.295 88 G C -0.014 174.948 174.900 0.103 0.000 1.019 88 G CA 0.164 45.289 45.100 0.042 0.000 1.224 88 G HN 0.711 nan 8.290 nan 0.000 0.510 89 A N 0.170 123.040 122.820 0.082 0.000 2.331 89 A HA 0.886 5.206 4.320 0.001 0.000 0.283 89 A C 0.861 178.505 177.584 0.099 0.000 1.142 89 A CA 0.131 52.242 52.037 0.123 0.000 0.812 89 A CB 1.190 20.244 19.000 0.090 0.000 1.074 89 A HN 2.040 nan 8.150 nan 0.000 0.497 90 V N 0.878 120.860 119.914 0.113 0.000 3.302 90 V HA 0.839 4.959 4.120 0.001 0.000 0.316 90 V C 0.579 176.695 176.094 0.036 0.000 1.111 90 V CA -0.133 62.206 62.300 0.064 0.000 1.029 90 V CB 1.072 32.926 31.823 0.051 0.000 1.170 90 V HN 1.273 nan 8.190 nan 0.000 0.452 91 S N -0.440 115.270 115.700 0.016 0.000 2.624 91 S HA 0.290 4.760 4.470 0.001 0.000 0.263 91 S C 0.759 175.355 174.600 -0.005 0.000 1.287 91 S CA 0.327 58.543 58.200 0.027 0.000 0.990 91 S CB 0.737 63.962 63.200 0.041 0.000 0.950 91 S HN 0.819 nan 8.310 nan 0.000 0.561 92 E N -0.212 120.002 120.200 0.023 0.000 2.110 92 E HA -0.151 4.199 4.350 0.001 0.000 0.193 92 E C 1.587 178.141 176.600 -0.078 0.000 0.988 92 E CA 1.412 57.797 56.400 -0.026 0.000 0.804 92 E CB -0.321 29.388 29.700 0.015 0.000 0.745 92 E HN 0.802 nan 8.360 nan 0.000 0.458 93 Y N 1.886 122.114 120.300 -0.119 0.000 2.097 93 Y HA -0.315 4.235 4.550 0.001 0.000 0.282 93 Y C 2.462 178.264 175.900 -0.163 0.000 1.152 93 Y CA 2.159 60.184 58.100 -0.125 0.000 1.136 93 Y CB -0.018 38.383 38.460 -0.099 0.000 0.975 93 Y HN -0.038 nan 8.280 nan 0.000 0.498 94 E N 0.678 120.906 120.200 0.047 0.000 2.038 94 E HA -0.226 4.124 4.350 0.001 0.000 0.195 94 E C 2.205 178.546 176.600 -0.431 0.000 1.000 94 E CA 1.845 58.189 56.400 -0.093 0.000 0.803 94 E CB -0.801 28.865 29.700 -0.056 0.000 0.750 94 E HN 0.503 nan 8.360 nan 0.000 0.448 95 A N 0.516 122.964 122.820 -0.619 0.000 1.877 95 A HA -0.119 4.201 4.320 0.001 0.000 0.216 95 A C 2.477 179.574 177.584 -0.812 0.000 1.186 95 A CA 1.594 52.914 52.037 -1.195 0.000 0.620 95 A CB -0.759 17.780 19.000 -0.769 0.000 0.822 95 A HN 0.360 nan 8.150 nan 0.000 0.443 96 L N -1.696 119.168 121.223 -0.599 0.000 2.109 96 L HA -0.134 4.206 4.340 0.001 0.000 0.207 96 L C 2.701 179.063 176.870 -0.846 0.000 1.086 96 L CA 1.350 55.724 54.840 -0.777 0.000 0.760 96 L CB -0.664 40.905 42.059 -0.816 0.000 0.910 96 L HN 0.626 nan 8.230 nan 0.000 0.437 97 H N 0.338 118.983 119.070 -0.708 0.000 2.353 97 H HA -0.233 4.323 4.556 0.001 0.000 0.300 97 H C 2.084 177.250 175.328 -0.271 0.000 1.090 97 H CA 2.104 57.839 56.048 -0.522 0.000 1.327 97 H CB 0.415 29.786 29.762 -0.652 0.000 1.383 97 H HN 0.275 nan 8.280 nan 0.000 0.508 98 E N 0.825 120.890 120.200 -0.225 0.000 2.072 98 E HA -0.090 4.260 4.350 0.001 0.000 0.191 98 E C 2.518 179.096 176.600 -0.036 0.000 0.985 98 E CA 1.198 57.545 56.400 -0.089 0.000 0.801 98 E CB -0.381 29.330 29.700 0.018 0.000 0.750 98 E HN 0.589 nan 8.360 nan 0.000 0.452 99 I N -0.323 120.201 120.570 -0.077 0.000 2.202 99 I HA -0.223 3.947 4.170 0.001 0.000 0.242 99 I C 2.092 178.321 176.117 0.187 0.000 1.091 99 I CA 1.067 62.410 61.300 0.071 0.000 1.368 99 I CB -0.378 37.648 38.000 0.043 0.000 1.058 99 I HN 0.126 nan 8.210 nan 0.000 0.410 100 F N 0.971 120.895 119.950 -0.043 0.000 2.171 100 F HA -0.258 4.270 4.527 0.000 0.000 0.300 100 F C 2.674 178.386 175.800 -0.146 0.000 1.090 100 F CA 0.826 58.782 58.000 -0.074 0.000 1.293 100 F CB -0.235 38.693 39.000 -0.119 0.000 1.013 100 F HN 0.011 nan 8.300 nan 0.000 0.486 101 K N 0.699 121.079 120.400 -0.033 0.000 2.026 101 K HA -0.140 4.180 4.320 0.001 0.000 0.208 101 K C 1.872 178.454 176.600 -0.029 0.000 1.048 101 K CA 1.198 57.423 56.287 -0.103 0.000 0.929 101 K CB -0.289 32.094 32.500 -0.195 0.000 0.713 101 K HN -0.012 nan 8.250 nan 0.000 0.439 102 V N 0.425 120.353 119.914 0.023 0.000 2.407 102 V HA -0.226 3.895 4.120 0.001 0.000 0.248 102 V C 2.177 178.303 176.094 0.054 0.000 1.055 102 V CA 1.530 63.862 62.300 0.053 0.000 1.049 102 V CB -0.129 31.752 31.823 0.097 0.000 0.662 102 V HN 0.172 nan 8.190 nan 0.000 0.455 103 V N -0.414 119.544 119.914 0.073 0.000 2.323 103 V HA -0.196 3.924 4.120 0.001 0.000 0.244 103 V C 2.562 178.549 176.094 -0.179 0.000 1.041 103 V CA 1.843 64.164 62.300 0.035 0.000 1.025 103 V CB -0.716 31.133 31.823 0.043 0.000 0.656 103 V HN 0.444 nan 8.190 nan 0.000 0.451 104 R N 0.309 120.712 120.500 -0.161 0.000 2.083 104 R HA -0.244 4.096 4.340 0.001 0.000 0.237 104 R C 2.386 178.558 176.300 -0.213 0.000 1.137 104 R CA 1.926 57.900 56.100 -0.211 0.000 0.951 104 R CB -0.412 29.795 30.300 -0.154 0.000 0.851 104 R HN 0.398 nan 8.270 nan 0.000 0.434 105 K N 0.408 120.721 120.400 -0.146 0.000 2.020 105 K HA -0.130 4.191 4.320 0.001 0.000 0.212 105 K C 1.994 178.487 176.600 -0.178 0.000 1.050 105 K CA 2.040 58.255 56.287 -0.119 0.000 0.929 105 K CB -0.873 31.593 32.500 -0.057 0.000 0.714 105 K HN 0.204 nan 8.250 nan 0.000 0.443 106 G N 0.725 109.388 108.800 -0.230 0.000 2.442 106 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 106 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 106 G C 1.623 176.034 174.900 -0.814 0.000 1.141 106 G CA 1.146 46.025 45.100 -0.368 0.000 0.763 106 G HN 0.358 nan 8.290 nan 0.000 0.554 107 I N 0.336 120.349 120.570 -0.929 0.000 2.179 107 I HA -0.160 4.010 4.170 0.001 0.000 0.242 107 I C 2.813 178.719 176.117 -0.351 0.000 1.088 107 I CA 1.192 62.051 61.300 -0.735 0.000 1.357 107 I CB -0.149 37.541 38.000 -0.516 0.000 1.051 107 I HN 0.110 nan 8.210 nan 0.000 0.409 108 K N 1.025 121.270 120.400 -0.259 0.000 2.025 108 K HA -0.110 4.211 4.320 0.001 0.000 0.207 108 K C 2.236 178.770 176.600 -0.110 0.000 1.049 108 K CA 1.569 57.766 56.287 -0.150 0.000 0.933 108 K CB -0.379 32.050 32.500 -0.119 0.000 0.714 108 K HN 0.287 nan 8.250 nan 0.000 0.438 109 A N 1.741 124.494 122.820 -0.113 0.000 2.019 109 A HA -0.139 4.181 4.320 0.001 0.000 0.219 109 A C 2.129 179.698 177.584 -0.025 0.000 1.164 109 A CA 2.097 54.102 52.037 -0.055 0.000 0.644 109 A CB -0.380 18.598 19.000 -0.037 0.000 0.805 109 A HN 0.421 nan 8.150 nan 0.000 0.449 110 S N -3.058 112.619 115.700 -0.038 0.000 2.524 110 S HA 0.420 4.890 4.470 0.001 0.000 0.215 110 S C 1.367 175.985 174.600 0.030 0.000 0.986 110 S CA 1.008 59.228 58.200 0.033 0.000 0.911 110 S CB 0.139 63.413 63.200 0.124 0.000 0.805 110 S HN 1.852 nan 8.310 nan 0.000 0.501 111 G N 0.485 109.279 108.800 -0.011 0.000 2.157 111 G HA2 -0.264 3.697 3.960 0.001 0.000 0.248 111 G HA3 -0.264 3.697 3.960 0.001 0.000 0.248 111 G C 0.340 175.247 174.900 0.012 0.000 0.979 111 G CA -0.145 44.956 45.100 0.001 0.000 0.650 111 G HN 0.626 nan 8.290 nan 0.000 0.529 112 c N 0.654 119.258 118.600 0.006 0.000 2.713 112 c HA 0.454 5.024 4.570 0.001 0.000 0.330 112 c C 1.962 176.035 174.090 -0.028 0.000 1.416 112 c CA 0.439 56.789 56.329 0.034 0.000 2.351 112 c CB 0.465 43.020 42.510 0.074 0.000 2.388 112 c HN 0.733 nan 8.230 nan 0.000 0.729 113 N N -0.147 118.539 118.700 -0.022 0.000 2.193 113 N HA 0.117 4.858 4.740 0.001 0.000 0.210 113 N C -0.109 175.301 175.510 -0.166 0.000 1.215 113 N CA -0.216 52.788 53.050 -0.076 0.000 0.901 113 N CB 0.706 39.177 38.487 -0.027 0.000 1.060 113 N HN 0.834 nan 8.380 nan 0.000 0.508 114 R N -0.591 119.779 120.500 -0.217 0.000 2.774 114 R HA 0.623 4.963 4.340 0.001 0.000 0.279 114 R C -2.006 174.084 176.300 -0.350 0.000 1.022 114 R CA -0.877 55.020 56.100 -0.339 0.000 0.855 114 R CB 0.736 30.775 30.300 -0.435 0.000 1.279 114 R HN -0.050 nan 8.270 nan 0.000 0.485 115 A N 1.378 123.928 122.820 -0.450 0.000 2.303 115 A HA 0.757 5.078 4.320 0.001 0.000 0.317 115 A C -0.638 176.698 177.584 -0.413 0.000 1.149 115 A CA -0.861 50.892 52.037 -0.474 0.000 0.822 115 A CB 0.911 19.314 19.000 -0.994 0.000 1.131 115 A HN 0.671 nan 8.150 nan 0.000 0.493 116 I N 1.864 122.273 120.570 -0.268 0.000 2.582 116 I HA 0.441 4.611 4.170 0.001 0.000 0.292 116 I C -0.363 175.731 176.117 -0.038 0.000 1.066 116 I CA -0.955 60.236 61.300 -0.183 0.000 1.053 116 I CB 1.662 39.398 38.000 -0.439 0.000 1.241 116 I HN 0.841 nan 8.210 nan 0.000 0.421 117 M N 7.906 127.579 119.600 0.122 0.000 2.162 117 M HA 0.365 4.845 4.480 0.001 0.000 0.356 117 M C -1.564 174.688 176.300 -0.080 0.000 1.303 117 M CA -0.310 55.049 55.300 0.097 0.000 1.116 117 M CB 0.890 33.533 32.600 0.072 0.000 1.632 117 M HN 0.404 nan 8.290 nan 0.000 0.469 118 V N 5.549 125.386 119.914 -0.128 0.000 2.407 118 V HA 0.848 4.968 4.120 0.001 0.000 0.278 118 V C 0.008 176.063 176.094 -0.064 0.000 1.037 118 V CA -0.332 61.851 62.300 -0.195 0.000 0.900 118 V CB 0.599 32.109 31.823 -0.521 0.000 0.983 118 V HN 0.988 nan 8.190 nan 0.000 0.459 119 A N 3.402 126.227 122.820 0.009 0.000 2.610 119 A HA 0.678 4.998 4.320 0.001 0.000 0.291 119 A C -1.452 176.210 177.584 0.130 0.000 1.086 119 A CA -0.705 51.383 52.037 0.084 0.000 0.677 119 A CB 1.256 20.318 19.000 0.104 0.000 1.278 119 A HN 0.891 nan 8.150 nan 0.000 0.414 120 H N 1.984 121.099 119.070 0.075 0.000 2.705 120 H HA 0.446 5.002 4.556 0.000 0.000 0.291 120 H C -0.015 175.361 175.328 0.080 0.000 1.085 120 H CA 0.539 56.629 56.048 0.070 0.000 1.357 120 H CB 0.101 29.899 29.762 0.060 0.000 1.419 120 H HN 0.609 nan 8.280 nan 0.000 0.462 121 N N 3.283 121.865 118.700 -0.196 0.000 2.726 121 N HA -0.200 4.540 4.740 0.001 0.000 0.253 121 N C 0.907 176.472 175.510 0.092 0.000 1.059 121 N CA 0.714 53.734 53.050 -0.050 0.000 0.701 121 N CB -1.253 37.228 38.487 -0.010 0.000 0.899 121 N HN 0.771 nan 8.380 nan 0.000 0.548 122 A N 0.783 123.646 122.820 0.072 0.000 1.958 122 A HA -0.264 4.057 4.320 0.001 0.000 0.221 122 A C 2.081 179.770 177.584 0.175 0.000 1.178 122 A CA 1.947 54.054 52.037 0.118 0.000 0.642 122 A CB -0.372 18.666 19.000 0.063 0.000 0.816 122 A HN 0.709 nan 8.150 nan 0.000 0.453 123 N N -1.355 117.435 118.700 0.149 0.000 2.137 123 N HA -0.217 4.523 4.740 0.001 0.000 0.190 123 N C 1.680 177.351 175.510 0.268 0.000 1.017 123 N CA 1.754 54.906 53.050 0.169 0.000 0.859 123 N CB -0.273 38.285 38.487 0.120 0.000 1.002 123 N HN 0.516 nan 8.380 nan 0.000 0.428 124 F N 1.814 121.871 119.950 0.179 0.000 2.046 124 F HA -0.204 4.324 4.527 0.001 0.000 0.297 124 F C 1.762 177.762 175.800 0.333 0.000 1.123 124 F CA 2.229 60.392 58.000 0.272 0.000 1.199 124 F CB -0.432 38.717 39.000 0.247 0.000 0.972 124 F HN 0.080 nan 8.300 nan 0.000 0.474 125 D N -1.527 119.110 120.400 0.396 0.000 2.144 125 D HA -0.236 4.405 4.640 0.001 0.000 0.199 125 D C 2.237 178.615 176.300 0.130 0.000 0.984 125 D CA 1.459 55.598 54.000 0.231 0.000 0.834 125 D CB -0.446 40.480 40.800 0.209 0.000 0.955 125 D HN 0.390 nan 8.370 nan 0.000 0.465 126 H N 0.681 119.781 119.070 0.051 0.000 2.353 126 H HA -0.116 4.440 4.556 0.001 0.000 0.300 126 H C 1.967 177.281 175.328 -0.023 0.000 1.090 126 H CA 1.907 57.945 56.048 -0.017 0.000 1.327 126 H CB 0.108 29.871 29.762 0.002 0.000 1.383 126 H HN 0.211 nan 8.280 nan 0.000 0.508 127 S N -0.380 115.377 115.700 0.095 0.000 2.383 127 S HA -0.108 4.363 4.470 0.001 0.000 0.227 127 S C 2.183 176.664 174.600 -0.199 0.000 1.026 127 S CA 0.817 58.989 58.200 -0.048 0.000 0.981 127 S CB -0.932 62.219 63.200 -0.081 0.000 0.818 127 S HN 0.272 nan 8.310 nan 0.000 0.472 128 F N 1.392 121.213 119.950 -0.214 0.000 2.163 128 F HA 0.177 4.704 4.527 0.001 0.000 0.297 128 F C 2.666 178.363 175.800 -0.171 0.000 1.094 128 F CA 1.443 59.318 58.000 -0.208 0.000 1.290 128 F CB -0.333 38.513 39.000 -0.258 0.000 1.017 128 F HN 0.189 nan 8.300 nan 0.000 0.483 129 M N -0.672 118.917 119.600 -0.017 0.000 2.132 129 M HA -0.221 4.260 4.480 0.001 0.000 0.263 129 M C 2.079 178.299 176.300 -0.134 0.000 1.065 129 M CA 1.493 56.730 55.300 -0.105 0.000 1.122 129 M CB -0.055 32.421 32.600 -0.207 0.000 1.365 129 M HN 0.085 nan 8.290 nan 0.000 0.411 130 M N -0.050 119.422 119.600 -0.214 0.000 2.175 130 M HA -0.099 4.382 4.480 0.001 0.000 0.264 130 M C 2.362 178.588 176.300 -0.123 0.000 1.063 130 M CA 1.626 56.822 55.300 -0.174 0.000 1.119 130 M CB -1.441 31.028 32.600 -0.218 0.000 1.377 130 M HN 0.439 nan 8.290 nan 0.000 0.415 131 A N 0.316 123.043 122.820 -0.156 0.000 1.873 131 A HA 0.034 4.354 4.320 0.001 0.000 0.215 131 A C 2.441 179.919 177.584 -0.176 0.000 1.186 131 A CA 1.977 53.903 52.037 -0.186 0.000 0.616 131 A CB -0.941 17.898 19.000 -0.268 0.000 0.823 131 A HN 0.452 nan 8.150 nan 0.000 0.442 132 A N -0.040 122.702 122.820 -0.130 0.000 1.908 132 A HA 0.103 4.423 4.320 0.001 0.000 0.218 132 A C 2.512 180.040 177.584 -0.093 0.000 1.181 132 A CA 2.321 54.291 52.037 -0.112 0.000 0.627 132 A CB -1.074 17.895 19.000 -0.052 0.000 0.818 132 A HN 1.068 nan 8.150 nan 0.000 0.445 133 A N -0.350 122.437 122.820 -0.054 0.000 1.858 133 A HA -0.212 4.108 4.320 0.001 0.000 0.216 133 A C 2.061 179.653 177.584 0.012 0.000 1.190 133 A CA 1.923 53.974 52.037 0.022 0.000 0.617 133 A CB -0.673 18.430 19.000 0.172 0.000 0.827 133 A HN 0.689 nan 8.150 nan 0.000 0.443 134 E N -0.295 119.890 120.200 -0.025 0.000 2.038 134 E HA -0.255 4.096 4.350 0.001 0.000 0.195 134 E C 2.262 178.832 176.600 -0.050 0.000 1.000 134 E CA 1.365 57.744 56.400 -0.035 0.000 0.803 134 E CB -0.182 29.482 29.700 -0.060 0.000 0.750 134 E HN 0.562 nan 8.360 nan 0.000 0.448 135 R N -0.279 120.156 120.500 -0.108 0.000 2.117 135 R HA -0.142 4.199 4.340 0.001 0.000 0.243 135 R C 2.105 178.378 176.300 -0.045 0.000 1.143 135 R CA 1.165 57.187 56.100 -0.130 0.000 0.968 135 R CB -0.282 29.851 30.300 -0.278 0.000 0.863 135 R HN 0.183 nan 8.270 nan 0.000 0.444 136 A N 0.191 123.008 122.820 -0.005 0.000 2.259 136 A HA 0.081 4.401 4.320 0.001 0.000 0.208 136 A C 0.716 178.387 177.584 0.145 0.000 1.201 136 A CA 0.290 52.382 52.037 0.091 0.000 0.824 136 A CB 0.140 19.199 19.000 0.098 0.000 0.838 136 A HN 0.226 nan 8.150 nan 0.000 0.485 137 S N -2.074 113.671 115.700 0.075 0.000 3.476 137 S HA -0.145 4.326 4.470 0.001 0.000 0.309 137 S C -0.003 174.667 174.600 0.117 0.000 1.222 137 S CA 0.572 58.820 58.200 0.080 0.000 0.922 137 S CB -1.736 61.509 63.200 0.075 0.000 1.023 137 S HN 0.431 nan 8.310 nan 0.000 0.591 138 L N 1.956 123.251 121.223 0.119 0.000 2.534 138 L HA 0.270 4.610 4.340 0.001 0.000 0.271 138 L C 0.646 177.587 176.870 0.119 0.000 1.178 138 L CA 1.294 56.219 54.840 0.141 0.000 0.907 138 L CB 0.057 42.230 42.059 0.191 0.000 1.164 138 L HN 0.163 nan 8.230 nan 0.000 0.482 139 K N 3.736 124.197 120.400 0.102 0.000 2.123 139 K HA 0.646 4.966 4.320 0.001 0.000 0.248 139 K C 0.145 176.753 176.600 0.014 0.000 0.969 139 K CA -0.805 55.509 56.287 0.045 0.000 0.882 139 K CB 1.010 33.534 32.500 0.040 0.000 1.080 139 K HN 0.342 nan 8.250 nan 0.000 0.441 140 R N -0.126 120.342 120.500 -0.053 0.000 3.774 140 R HA -0.178 4.162 4.340 0.001 0.000 0.320 140 R C -0.361 175.787 176.300 -0.253 0.000 1.175 140 R CA 0.046 56.077 56.100 -0.115 0.000 0.849 140 R CB -1.977 28.281 30.300 -0.070 0.000 1.365 140 R HN 0.657 nan 8.270 nan 0.000 0.502 141 N N 2.216 120.718 118.700 -0.330 0.000 2.411 141 N HA 0.008 4.748 4.740 0.001 0.000 0.265 141 N C -1.046 174.153 175.510 -0.519 0.000 1.266 141 N CA -1.264 51.361 53.050 -0.708 0.000 0.889 141 N CB 0.852 39.063 38.487 -0.460 0.000 1.069 141 N HN 0.075 nan 8.380 nan 0.000 0.476 142 P HA 0.074 nan 4.420 nan 0.000 0.249 142 P C -0.262 176.744 177.300 -0.489 0.000 1.229 142 P CA 0.209 63.012 63.100 -0.495 0.000 0.788 142 P CB 0.046 31.421 31.700 -0.542 0.000 1.072 143 F N 0.363 120.109 119.950 -0.339 0.000 2.389 143 F HA 0.210 4.738 4.527 0.000 0.000 0.337 143 F C 1.636 177.333 175.800 -0.172 0.000 1.112 143 F CA -0.571 57.302 58.000 -0.211 0.000 1.192 143 F CB 0.130 39.042 39.000 -0.146 0.000 1.185 143 F HN -0.053 nan 8.300 nan 0.000 0.552 144 H N 5.528 124.555 119.070 -0.072 0.000 2.964 144 H HA 0.032 4.589 4.556 0.001 0.000 0.328 144 H C -1.588 173.738 175.328 -0.003 0.000 1.030 144 H CA -1.365 54.574 56.048 -0.181 0.000 1.445 144 H CB 1.363 30.925 29.762 -0.332 0.000 1.449 144 H HN 0.311 nan 8.280 nan 0.000 0.581 145 P HA -0.099 nan 4.420 nan 0.000 0.226 145 P C 0.461 178.023 177.300 0.437 0.000 1.153 145 P CA 1.088 64.327 63.100 0.231 0.000 0.777 145 P CB 0.015 31.801 31.700 0.144 0.000 0.794 146 F N -3.315 116.830 119.950 0.325 0.000 2.953 146 F HA 0.603 5.130 4.527 0.000 0.000 0.382 146 F C 0.376 176.060 175.800 -0.193 0.000 0.965 146 F CA -0.864 57.142 58.000 0.009 0.000 1.081 146 F CB -0.551 38.491 39.000 0.070 0.000 1.132 146 F HN -0.201 nan 8.300 nan 0.000 0.567 147 A N 1.906 124.365 122.820 -0.601 0.000 2.316 147 A HA 0.744 5.064 4.320 0.001 0.000 0.284 147 A C 0.212 177.540 177.584 -0.428 0.000 1.115 147 A CA 0.515 52.173 52.037 -0.631 0.000 0.812 147 A CB 0.127 18.396 19.000 -1.219 0.000 1.064 147 A HN 0.588 nan 8.150 nan 0.000 0.489 148 T N -1.714 112.684 114.554 -0.261 0.000 2.843 148 T HA 0.624 4.975 4.350 0.001 0.000 0.302 148 T C -0.807 173.890 174.700 -0.005 0.000 1.232 148 T CA -0.523 61.467 62.100 -0.183 0.000 1.009 148 T CB 0.850 69.653 68.868 -0.109 0.000 1.254 148 T HN 0.375 nan 8.240 nan 0.000 0.504 149 F N 1.601 121.470 119.950 -0.135 0.000 2.291 149 F HA 0.297 4.824 4.527 0.001 0.000 0.368 149 F C 0.413 176.151 175.800 -0.102 0.000 1.085 149 F CA -1.082 56.831 58.000 -0.144 0.000 1.165 149 F CB 0.774 39.612 39.000 -0.270 0.000 1.429 149 F HN 0.663 nan 8.300 nan 0.000 0.503 150 D N 2.278 122.750 120.400 0.120 0.000 2.339 150 D HA 0.016 4.656 4.640 0.001 0.000 0.256 150 D C 1.276 177.597 176.300 0.035 0.000 1.214 150 D CA -0.112 53.913 54.000 0.042 0.000 0.877 150 D CB 1.402 42.202 40.800 -0.001 0.000 1.111 150 D HN 0.521 nan 8.370 nan 0.000 0.478 151 T N 1.239 115.830 114.554 0.061 0.000 3.035 151 T HA 0.006 4.357 4.350 0.001 0.000 0.268 151 T C 1.798 176.528 174.700 0.049 0.000 1.109 151 T CA 0.562 62.749 62.100 0.146 0.000 1.119 151 T CB -0.078 68.972 68.868 0.303 0.000 0.900 151 T HN 0.340 nan 8.240 nan 0.000 0.503 152 A N 1.750 124.408 122.820 -0.270 0.000 1.898 152 A HA 0.402 4.722 4.320 0.001 0.000 0.216 152 A C 2.761 180.287 177.584 -0.095 0.000 1.181 152 A CA 1.497 53.331 52.037 -0.340 0.000 0.620 152 A CB -1.266 17.385 19.000 -0.581 0.000 0.819 152 A HN 0.665 nan 8.150 nan 0.000 0.442 153 A N -0.218 122.558 122.820 -0.074 0.000 1.897 153 A HA 0.040 4.360 4.320 0.001 0.000 0.215 153 A C 2.142 179.717 177.584 -0.016 0.000 1.181 153 A CA 1.329 53.346 52.037 -0.034 0.000 0.620 153 A CB -0.591 18.391 19.000 -0.030 0.000 0.821 153 A HN 0.449 nan 8.150 nan 0.000 0.443 154 L N -0.699 120.519 121.223 -0.008 0.000 2.083 154 L HA -0.203 4.138 4.340 0.001 0.000 0.209 154 L C 3.045 179.928 176.870 0.021 0.000 1.083 154 L CA 1.114 55.948 54.840 -0.010 0.000 0.752 154 L CB -0.524 41.539 42.059 0.007 0.000 0.899 154 L HN 0.441 nan 8.230 nan 0.000 0.433 155 A N 0.221 123.072 122.820 0.051 0.000 1.929 155 A HA -0.058 4.262 4.320 0.001 0.000 0.216 155 A C 2.414 180.025 177.584 0.045 0.000 1.176 155 A CA 1.413 53.487 52.037 0.063 0.000 0.628 155 A CB -1.106 17.956 19.000 0.105 0.000 0.816 155 A HN 0.428 nan 8.150 nan 0.000 0.444 156 G N 0.023 108.842 108.800 0.032 0.000 2.440 156 G HA2 -0.167 3.793 3.960 0.001 0.000 0.218 156 G HA3 -0.167 3.793 3.960 0.001 0.000 0.218 156 G C 1.484 176.403 174.900 0.032 0.000 1.154 156 G CA 1.345 46.460 45.100 0.025 0.000 0.767 156 G HN 0.497 nan 8.290 nan 0.000 0.552 157 L N 1.136 122.380 121.223 0.034 0.000 1.993 157 L HA 0.316 4.656 4.340 0.001 0.000 0.206 157 L C 3.041 179.962 176.870 0.085 0.000 1.074 157 L CA 2.357 57.231 54.840 0.057 0.000 0.746 157 L CB -0.942 41.144 42.059 0.045 0.000 0.896 157 L HN 0.192 nan 8.230 nan 0.000 0.435 158 A N -0.861 122.011 122.820 0.087 0.000 1.898 158 A HA -0.050 4.270 4.320 0.001 0.000 0.216 158 A C 2.059 179.684 177.584 0.069 0.000 1.181 158 A CA 2.104 54.205 52.037 0.106 0.000 0.620 158 A CB -0.598 18.462 19.000 0.099 0.000 0.819 158 A HN 0.517 nan 8.150 nan 0.000 0.442 159 L N -2.371 118.882 121.223 0.051 0.000 2.817 159 L HA 0.328 4.668 4.340 0.001 0.000 0.248 159 L C 1.449 178.335 176.870 0.027 0.000 1.133 159 L CA 0.383 55.243 54.840 0.035 0.000 0.935 159 L CB 0.375 42.451 42.059 0.029 0.000 1.266 159 L HN 0.517 nan 8.230 nan 0.000 0.535 160 G N 0.396 109.214 108.800 0.030 0.000 2.168 160 G HA2 -0.227 3.733 3.960 0.001 0.000 0.257 160 G HA3 -0.227 3.733 3.960 0.001 0.000 0.257 160 G C 0.110 175.021 174.900 0.019 0.000 0.997 160 G CA 0.161 45.275 45.100 0.023 0.000 0.708 160 G HN 0.333 nan 8.290 nan 0.000 0.520 161 Q N -0.908 118.906 119.800 0.023 0.000 2.394 161 Q HA 0.638 4.978 4.340 0.001 0.000 0.273 161 Q C 0.960 176.987 176.000 0.045 0.000 1.089 161 Q CA 0.099 55.915 55.803 0.023 0.000 0.812 161 Q CB 1.746 30.488 28.738 0.008 0.000 1.353 161 Q HN 0.493 nan 8.270 nan 0.000 0.438 162 T N -3.683 110.902 114.554 0.051 0.000 2.959 162 T HA 0.201 4.551 4.350 0.001 0.000 0.254 162 T C 0.778 175.590 174.700 0.188 0.000 1.003 162 T CA 0.023 62.168 62.100 0.076 0.000 0.950 162 T CB 0.326 69.208 68.868 0.022 0.000 1.090 162 T HN 0.223 nan 8.240 nan 0.000 0.503 163 V N 3.806 123.792 119.914 0.119 0.000 2.488 163 V HA 0.233 4.353 4.120 0.001 0.000 0.277 163 V C 1.628 177.678 176.094 -0.072 0.000 1.046 163 V CA -0.604 61.753 62.300 0.096 0.000 0.986 163 V CB 0.924 32.749 31.823 0.004 0.000 0.989 163 V HN 0.308 nan 8.190 nan 0.000 0.475 164 L N 5.798 126.824 121.223 -0.329 0.000 1.997 164 L HA -0.215 4.126 4.340 0.001 0.000 0.216 164 L C 2.618 179.097 176.870 -0.651 0.000 1.074 164 L CA 2.845 57.240 54.840 -0.740 0.000 0.763 164 L CB -0.689 40.875 42.059 -0.825 0.000 0.890 164 L HN 0.894 nan 8.230 nan 0.000 0.434 165 S N -1.323 113.914 115.700 -0.771 0.000 2.382 165 S HA -0.228 4.242 4.470 0.001 0.000 0.228 165 S C 1.966 176.237 174.600 -0.550 0.000 1.027 165 S CA 1.393 58.903 58.200 -1.149 0.000 0.991 165 S CB -0.593 62.139 63.200 -0.780 0.000 0.823 165 S HN 0.602 nan 8.310 nan 0.000 0.469 166 K N 1.549 121.770 120.400 -0.300 0.000 2.116 166 K HA 0.249 4.570 4.320 0.001 0.000 0.203 166 K C 2.598 179.126 176.600 -0.120 0.000 1.052 166 K CA 0.888 57.083 56.287 -0.154 0.000 0.952 166 K CB -0.486 31.963 32.500 -0.085 0.000 0.729 166 K HN 0.454 nan 8.250 nan 0.000 0.446 167 A N 1.370 124.116 122.820 -0.124 0.000 1.858 167 A HA -0.208 4.112 4.320 0.001 0.000 0.216 167 A C 2.426 179.966 177.584 -0.073 0.000 1.190 167 A CA 1.616 53.615 52.037 -0.064 0.000 0.617 167 A CB -1.182 17.806 19.000 -0.019 0.000 0.827 167 A HN 0.409 nan 8.150 nan 0.000 0.443 168 C N -0.935 118.284 119.300 -0.136 0.000 2.388 168 C HA -0.212 4.248 4.460 0.001 0.000 0.277 168 C C 2.941 177.913 174.990 -0.030 0.000 1.210 168 C CA 1.424 60.398 59.018 -0.072 0.000 1.743 168 C CB -1.638 26.051 27.740 -0.084 0.000 2.047 168 C HN 0.705 nan 8.230 nan 0.000 0.458 169 Q N -0.230 119.533 119.800 -0.061 0.000 2.112 169 Q HA -0.194 4.146 4.340 0.001 0.000 0.206 169 Q C 2.167 178.160 176.000 -0.011 0.000 0.987 169 Q CA 2.209 58.004 55.803 -0.015 0.000 0.858 169 Q CB -0.427 28.294 28.738 -0.028 0.000 0.905 169 Q HN 0.689 nan 8.270 nan 0.000 0.420 170 T N 0.414 114.954 114.554 -0.023 0.000 2.915 170 T HA -0.055 4.295 4.350 0.001 0.000 0.269 170 T C 1.647 176.345 174.700 -0.003 0.000 1.071 170 T CA 1.035 63.128 62.100 -0.011 0.000 1.132 170 T CB -0.100 68.761 68.868 -0.011 0.000 0.878 170 T HN 0.351 nan 8.240 nan 0.000 0.479 171 A N 0.321 123.139 122.820 -0.003 0.000 2.238 171 A HA 0.511 4.831 4.320 0.001 0.000 0.208 171 A C 2.074 179.661 177.584 0.004 0.000 1.177 171 A CA 0.898 52.937 52.037 0.004 0.000 0.804 171 A CB -0.755 18.249 19.000 0.007 0.000 0.823 171 A HN 0.655 nan 8.150 nan 0.000 0.482 172 G N -1.581 107.223 108.800 0.007 0.000 2.199 172 G HA2 -0.289 3.671 3.960 0.001 0.000 0.254 172 G HA3 -0.289 3.671 3.960 0.001 0.000 0.254 172 G C 0.311 175.224 174.900 0.021 0.000 0.982 172 G CA 0.413 45.519 45.100 0.010 0.000 0.632 172 G HN 0.432 nan 8.290 nan 0.000 0.529 173 M N 1.584 121.202 119.600 0.031 0.000 2.245 173 M HA 0.243 4.724 4.480 0.001 0.000 0.330 173 M C 0.267 176.618 176.300 0.086 0.000 1.098 173 M CA 0.167 55.498 55.300 0.051 0.000 1.172 173 M CB 0.234 32.871 32.600 0.061 0.000 1.467 173 M HN 0.111 nan 8.290 nan 0.000 0.454 174 D N 1.408 121.862 120.400 0.090 0.000 2.382 174 D HA 0.257 4.897 4.640 0.001 0.000 0.245 174 D C -1.378 175.056 176.300 0.224 0.000 1.120 174 D CA 0.652 54.724 54.000 0.119 0.000 0.890 174 D CB 1.098 41.944 40.800 0.078 0.000 1.201 174 D HN 0.341 nan 8.370 nan 0.000 0.433 175 F N 1.518 121.511 119.950 0.071 0.000 2.653 175 F HA 0.090 4.618 4.527 0.001 0.000 0.327 175 F C -1.177 174.689 175.800 0.110 0.000 1.195 175 F CA -0.897 57.180 58.000 0.130 0.000 0.993 175 F CB 1.627 40.666 39.000 0.066 0.000 1.259 175 F HN 0.021 nan 8.300 nan 0.000 0.478 176 D N 3.396 123.673 120.400 -0.204 0.000 2.373 176 D HA 0.266 4.906 4.640 0.001 0.000 0.227 176 D C 0.660 176.758 176.300 -0.337 0.000 1.091 176 D CA 0.056 53.909 54.000 -0.245 0.000 0.840 176 D CB 1.862 42.449 40.800 -0.355 0.000 1.060 176 D HN 0.514 nan 8.370 nan 0.000 0.502 177 S N 1.740 117.402 115.700 -0.064 0.000 2.370 177 S HA -0.211 4.259 4.470 0.001 0.000 0.226 177 S C 2.009 176.510 174.600 -0.164 0.000 1.033 177 S CA 1.820 60.016 58.200 -0.007 0.000 1.011 177 S CB -0.502 62.724 63.200 0.043 0.000 0.852 177 S HN 0.769 nan 8.310 nan 0.000 0.457 178 T N 0.616 115.058 114.554 -0.186 0.000 2.946 178 T HA -0.087 4.263 4.350 0.001 0.000 0.271 178 T C 1.523 176.057 174.700 -0.276 0.000 1.104 178 T CA 0.870 62.855 62.100 -0.192 0.000 1.114 178 T CB -0.291 68.486 68.868 -0.152 0.000 0.867 178 T HN 0.319 nan 8.240 nan 0.000 0.513 179 Q N 0.465 119.990 119.800 -0.459 0.000 2.398 179 Q HA 0.355 4.695 4.340 0.001 0.000 0.204 179 Q C 2.690 178.430 176.000 -0.432 0.000 0.932 179 Q CA 0.807 56.236 55.803 -0.624 0.000 0.916 179 Q CB -0.392 27.517 28.738 -1.382 0.000 1.024 179 Q HN 0.712 nan 8.270 nan 0.000 0.504 180 A N 1.227 123.841 122.820 -0.344 0.000 2.042 180 A HA -0.208 4.112 4.320 0.001 0.000 0.222 180 A C 1.358 178.859 177.584 -0.139 0.000 1.167 180 A CA 1.329 53.278 52.037 -0.147 0.000 0.649 180 A CB -0.655 18.263 19.000 -0.137 0.000 0.809 180 A HN 0.331 nan 8.150 nan 0.000 0.457 181 H N -0.470 118.561 119.070 -0.066 0.000 2.566 181 H HA 0.215 4.771 4.556 0.001 0.000 0.280 181 H C 0.124 175.448 175.328 -0.007 0.000 1.042 181 H CA 0.641 56.650 56.048 -0.065 0.000 1.168 181 H CB -0.216 29.452 29.762 -0.158 0.000 1.340 181 H HN 0.378 nan 8.280 nan 0.000 0.597 182 S N 0.026 115.786 115.700 0.100 0.000 2.437 182 S HA 0.473 4.944 4.470 0.001 0.000 0.305 182 S C 1.324 175.988 174.600 0.106 0.000 1.109 182 S CA -0.223 58.032 58.200 0.093 0.000 1.099 182 S CB 1.147 64.380 63.200 0.055 0.000 1.004 182 S HN 0.364 nan 8.310 nan 0.000 0.475 183 A N 4.968 127.839 122.820 0.084 0.000 1.908 183 A HA -0.050 4.270 4.320 0.001 0.000 0.218 183 A C 1.939 179.550 177.584 0.045 0.000 1.181 183 A CA 1.634 53.714 52.037 0.073 0.000 0.627 183 A CB -0.819 18.218 19.000 0.061 0.000 0.818 183 A HN 0.873 nan 8.150 nan 0.000 0.445 184 L N -1.644 119.585 121.223 0.010 0.000 2.017 184 L HA -0.157 4.183 4.340 0.001 0.000 0.208 184 L C 2.289 179.157 176.870 -0.003 0.000 1.073 184 L CA 2.496 57.318 54.840 -0.029 0.000 0.745 184 L CB -1.026 40.943 42.059 -0.150 0.000 0.894 184 L HN 0.506 nan 8.230 nan 0.000 0.432 185 Y N 0.463 120.709 120.300 -0.090 0.000 2.114 185 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 185 Y C 2.324 178.180 175.900 -0.072 0.000 1.143 185 Y CA 2.082 60.115 58.100 -0.111 0.000 1.135 185 Y CB -0.475 37.888 38.460 -0.163 0.000 0.980 185 Y HN 0.314 nan 8.280 nan 0.000 0.499 186 D N -0.728 119.667 120.400 -0.009 0.000 2.116 186 D HA -0.190 4.450 4.640 0.001 0.000 0.193 186 D C 2.152 178.420 176.300 -0.053 0.000 0.998 186 D CA 2.211 56.202 54.000 -0.014 0.000 0.836 186 D CB -0.531 40.326 40.800 0.096 0.000 0.951 186 D HN 0.390 nan 8.370 nan 0.000 0.449 187 T N 0.779 115.316 114.554 -0.028 0.000 2.708 187 T HA -0.130 4.221 4.350 0.001 0.000 0.266 187 T C 1.785 176.453 174.700 -0.053 0.000 1.037 187 T CA 1.217 63.308 62.100 -0.015 0.000 1.146 187 T CB -0.225 68.648 68.868 0.008 0.000 0.865 187 T HN 0.307 nan 8.240 nan 0.000 0.435 188 E N 0.745 120.876 120.200 -0.114 0.000 2.038 188 E HA -0.156 4.194 4.350 0.001 0.000 0.195 188 E C 2.699 179.205 176.600 -0.156 0.000 1.000 188 E CA 0.843 57.163 56.400 -0.134 0.000 0.803 188 E CB -0.078 29.514 29.700 -0.181 0.000 0.750 188 E HN 0.183 nan 8.360 nan 0.000 0.448 189 R N 0.279 120.602 120.500 -0.294 0.000 2.083 189 R HA -0.087 4.253 4.340 0.001 0.000 0.237 189 R C 2.440 178.722 176.300 -0.030 0.000 1.137 189 R CA 1.483 57.470 56.100 -0.189 0.000 0.951 189 R CB -1.239 28.929 30.300 -0.220 0.000 0.851 189 R HN 0.237 nan 8.270 nan 0.000 0.434 190 T N 1.338 115.885 114.554 -0.012 0.000 2.788 190 T HA -0.098 4.252 4.350 0.001 0.000 0.268 190 T C 1.888 176.644 174.700 0.094 0.000 1.044 190 T CA 1.482 63.613 62.100 0.052 0.000 1.139 190 T CB -0.196 68.711 68.868 0.064 0.000 0.867 190 T HN 0.389 nan 8.240 nan 0.000 0.454 191 A N 0.845 123.702 122.820 0.060 0.000 1.898 191 A HA 0.002 4.322 4.320 0.001 0.000 0.216 191 A C 2.540 180.203 177.584 0.132 0.000 1.181 191 A CA 1.100 53.197 52.037 0.100 0.000 0.620 191 A CB -0.814 18.218 19.000 0.053 0.000 0.819 191 A HN 0.366 nan 8.150 nan 0.000 0.442 192 V N -0.256 119.700 119.914 0.071 0.000 2.548 192 V HA -0.174 3.946 4.120 0.001 0.000 0.249 192 V C 2.433 178.571 176.094 0.072 0.000 1.055 192 V CA 1.683 64.019 62.300 0.060 0.000 1.065 192 V CB -0.640 31.195 31.823 0.020 0.000 0.681 192 V HN 0.581 nan 8.190 nan 0.000 0.462 193 L N -0.140 121.135 121.223 0.087 0.000 2.005 193 L HA -0.127 4.213 4.340 0.001 0.000 0.207 193 L C 2.196 179.140 176.870 0.124 0.000 1.072 193 L CA 2.099 56.993 54.840 0.090 0.000 0.744 193 L CB -0.893 41.219 42.059 0.088 0.000 0.895 193 L HN 0.330 nan 8.230 nan 0.000 0.433 194 F N -0.159 119.811 119.950 0.033 0.000 2.095 194 F HA -0.296 4.231 4.527 0.000 0.000 0.298 194 F C 2.499 178.324 175.800 0.041 0.000 1.104 194 F CA 1.997 60.015 58.000 0.029 0.000 1.232 194 F CB -0.863 38.156 39.000 0.031 0.000 0.987 194 F HN 0.217 nan 8.300 nan 0.000 0.475 195 C N 0.330 119.675 119.300 0.075 0.000 2.429 195 C HA -0.180 4.281 4.460 0.001 0.000 0.277 195 C C 2.718 177.684 174.990 -0.040 0.000 1.262 195 C CA 1.466 60.483 59.018 -0.001 0.000 1.733 195 C CB -1.160 26.642 27.740 0.104 0.000 2.010 195 C HN 0.640 nan 8.230 nan 0.000 0.483 196 E N 1.321 121.514 120.200 -0.012 0.000 2.085 196 E HA -0.160 4.190 4.350 0.001 0.000 0.194 196 E C 1.755 178.344 176.600 -0.017 0.000 0.994 196 E CA 1.563 57.955 56.400 -0.013 0.000 0.801 196 E CB -0.482 29.217 29.700 -0.001 0.000 0.743 196 E HN 0.633 nan 8.360 nan 0.000 0.453 197 I N -0.312 120.225 120.570 -0.054 0.000 2.179 197 I HA -0.240 3.930 4.170 0.001 0.000 0.242 197 I C 2.286 178.368 176.117 -0.058 0.000 1.088 197 I CA 0.896 62.167 61.300 -0.048 0.000 1.357 197 I CB -0.306 37.643 38.000 -0.084 0.000 1.051 197 I HN 0.050 nan 8.210 nan 0.000 0.409 198 V N 1.327 121.103 119.914 -0.230 0.000 2.295 198 V HA -0.281 3.839 4.120 0.001 0.000 0.246 198 V C 2.180 178.315 176.094 0.068 0.000 1.049 198 V CA 2.018 64.208 62.300 -0.183 0.000 1.024 198 V CB -0.848 30.772 31.823 -0.338 0.000 0.648 198 V HN 0.450 nan 8.190 nan 0.000 0.447 199 N N 0.023 118.787 118.700 0.106 0.000 2.166 199 N HA -0.163 4.577 4.740 0.001 0.000 0.186 199 N C 1.964 177.637 175.510 0.272 0.000 1.019 199 N CA 1.410 54.629 53.050 0.282 0.000 0.856 199 N CB -0.465 38.131 38.487 0.182 0.000 0.993 199 N HN 0.452 nan 8.380 nan 0.000 0.426 200 R N -0.114 120.476 120.500 0.150 0.000 2.081 200 R HA -0.125 4.215 4.340 0.001 0.000 0.235 200 R C 2.171 178.581 176.300 0.183 0.000 1.131 200 R CA 0.913 57.087 56.100 0.125 0.000 0.960 200 R CB -0.347 29.998 30.300 0.075 0.000 0.856 200 R HN 0.368 nan 8.270 nan 0.000 0.436 201 W N 2.212 123.540 121.300 0.047 0.000 2.321 201 W HA -0.268 4.393 4.660 0.000 0.000 0.306 201 W C 1.764 178.352 176.519 0.116 0.000 1.217 201 W CA 1.928 59.307 57.345 0.057 0.000 1.257 201 W CB -0.181 29.291 29.460 0.019 0.000 1.145 201 W HN 0.139 nan 8.180 nan 0.000 0.509 202 K N 0.486 121.118 120.400 0.387 0.000 2.057 202 K HA -0.177 4.144 4.320 0.001 0.000 0.206 202 K C 2.292 179.043 176.600 0.252 0.000 1.050 202 K CA 1.299 57.784 56.287 0.330 0.000 0.935 202 K CB -0.289 32.404 32.500 0.321 0.000 0.715 202 K HN 0.020 nan 8.250 nan 0.000 0.439 203 R N 0.437 121.126 120.500 0.315 0.000 2.083 203 R HA -0.089 4.251 4.340 0.001 0.000 0.237 203 R C 2.274 178.624 176.300 0.082 0.000 1.137 203 R CA 1.427 57.673 56.100 0.244 0.000 0.951 203 R CB -0.368 30.027 30.300 0.158 0.000 0.851 203 R HN 0.249 nan 8.270 nan 0.000 0.434 204 L N -0.280 120.941 121.223 -0.004 0.000 2.551 204 L HA 0.039 4.380 4.340 0.001 0.000 0.228 204 L C 1.048 177.839 176.870 -0.130 0.000 1.153 204 L CA 0.675 55.458 54.840 -0.095 0.000 0.851 204 L CB -0.049 41.902 42.059 -0.180 0.000 0.959 204 L HN 0.544 nan 8.230 nan 0.000 0.451 205 G N -0.731 108.014 108.800 -0.091 0.000 2.130 205 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 205 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 205 G C 0.775 175.596 174.900 -0.133 0.000 0.999 205 G CA 0.053 45.104 45.100 -0.081 0.000 0.686 205 G HN 0.430 nan 8.290 nan 0.000 0.515 206 G N -1.058 107.585 108.800 -0.262 0.000 2.430 206 G HA2 0.219 4.179 3.960 0.001 0.000 0.216 206 G HA3 0.219 4.179 3.960 0.001 0.000 0.216 206 G C 0.682 175.799 174.900 0.361 0.000 1.146 206 G CA 0.911 45.829 45.100 -0.303 0.000 0.793 206 G HN 0.595 nan 8.290 nan 0.000 0.537 207 W N 1.461 122.874 121.300 0.188 0.000 2.819 207 W HA 0.452 5.112 4.660 0.000 0.000 0.337 207 W C -2.457 174.073 176.519 0.019 0.000 1.077 207 W CA -2.192 55.243 57.345 0.150 0.000 1.226 207 W CB 2.292 31.859 29.460 0.178 0.000 1.419 207 W HN -0.096 nan 8.180 nan 0.000 0.502 208 P HA -0.006 nan 4.420 nan 0.000 0.274 208 P C 0.834 177.708 177.300 -0.710 0.000 1.260 208 P CA -0.228 62.065 63.100 -1.345 0.000 0.793 208 P CB 1.251 32.393 31.700 -0.930 0.000 1.048 209 L N 0.677 121.417 121.223 -0.807 0.000 2.265 209 L HA -0.135 4.205 4.340 0.001 0.000 0.215 209 L C 2.365 179.099 176.870 -0.226 0.000 1.117 209 L CA 2.193 56.822 54.840 -0.352 0.000 0.782 209 L CB -2.142 39.741 42.059 -0.293 0.000 0.914 209 L HN 0.493 nan 8.230 nan 0.000 0.441 210 S N -1.694 113.850 115.700 -0.259 0.000 2.528 210 S HA 0.093 4.563 4.470 0.001 0.000 0.219 210 S C 2.124 176.640 174.600 -0.139 0.000 0.985 210 S CA 0.404 58.503 58.200 -0.168 0.000 0.914 210 S CB -0.083 63.022 63.200 -0.158 0.000 0.776 210 S HN 0.262 nan 8.310 nan 0.000 0.526 211 A N 2.669 125.393 122.820 -0.160 0.000 1.859 211 A HA 0.083 4.403 4.320 0.001 0.000 0.217 211 A C 2.613 180.147 177.584 -0.084 0.000 1.198 211 A CA 2.157 54.124 52.037 -0.117 0.000 0.629 211 A CB -1.747 17.187 19.000 -0.111 0.000 0.830 211 A HN 0.991 nan 8.150 nan 0.000 0.446 212 A N -0.763 122.009 122.820 -0.080 0.000 1.903 212 A HA -0.208 4.112 4.320 0.001 0.000 0.219 212 A C 1.862 179.412 177.584 -0.056 0.000 1.191 212 A CA 2.283 54.280 52.037 -0.067 0.000 0.638 212 A CB -0.436 18.524 19.000 -0.066 0.000 0.823 212 A HN 0.503 nan 8.150 nan 0.000 0.451 213 E N 0.166 120.332 120.200 -0.057 0.000 2.368 213 E HA 0.178 4.529 4.350 0.001 0.000 0.188 213 E C 0.150 176.721 176.600 -0.048 0.000 1.061 213 E CA 0.003 56.374 56.400 -0.048 0.000 0.933 213 E CB -0.103 29.570 29.700 -0.045 0.000 1.091 213 E HN 0.703 nan 8.360 nan 0.000 0.458 214 E N 0.000 120.168 120.200 -0.053 0.000 2.725 214 E HA 0.000 4.350 4.350 0.001 0.000 0.291 214 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 214 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440