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 1sst_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLDVWQHIR QEAKELAENE PMLASFFHST ILKHQNLGGA LSYLLANKLA DATA SEQUENCE NPIMPAISLR EIIEEAYQSN PSIIDCAACD IQAVRHRDPA VELWSTPLLY DATA SEQUENCE LKGFHAIQSY RITHYLWNQN RKSLALYLQN QISVAFDVDI HPAAKIGHGI DATA SEQUENCE MFDHATGIVV GETSVIENDV SILQGVTLGG TXXXXXXXHP KVREGVMIGA DATA SEQUENCE GAKILGNIEV GKYAKIGANS VVLNPVPEYA TAAGVPARIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N 2.318 116.874 114.554 0.003 0.000 2.833 2 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 2 T C 1.851 176.584 174.700 0.055 0.000 1.054 2 T CA 2.491 64.598 62.100 0.012 0.000 1.135 2 T CB -0.653 68.188 68.868 -0.045 0.000 0.869 2 T HN 0.770 nan 8.240 nan 0.000 0.466 3 L N 1.065 122.310 121.223 0.037 0.000 2.179 3 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 3 L C 2.343 179.246 176.870 0.055 0.000 1.096 3 L CA 1.892 56.778 54.840 0.077 0.000 0.779 3 L CB -1.266 40.814 42.059 0.034 0.000 0.922 3 L HN 0.185 nan 8.230 nan 0.000 0.443 4 D N -0.170 120.231 120.400 0.002 0.000 2.077 4 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 4 D C 2.326 178.577 176.300 -0.080 0.000 0.986 4 D CA 1.730 55.697 54.000 -0.054 0.000 0.829 4 D CB -0.125 40.650 40.800 -0.042 0.000 0.983 4 D HN 0.310 nan 8.370 nan 0.000 0.453 5 V N 1.079 120.937 119.914 -0.094 0.000 2.392 5 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 5 V C 2.188 178.278 176.094 -0.007 0.000 1.059 5 V CA 1.367 63.560 62.300 -0.179 0.000 1.051 5 V CB -0.506 31.341 31.823 0.041 0.000 0.658 5 V HN 0.406 nan 8.190 nan 0.000 0.455 6 W N 0.409 121.642 121.300 -0.111 0.000 2.355 6 W HA -0.193 4.466 4.660 -0.000 0.000 0.309 6 W C 2.514 178.963 176.519 -0.117 0.000 1.206 6 W CA 1.440 58.736 57.345 -0.083 0.000 1.284 6 W CB -0.047 29.376 29.460 -0.063 0.000 1.145 6 W HN 0.275 nan 8.180 nan 0.000 0.502 7 Q N -0.170 119.524 119.800 -0.177 0.000 2.084 7 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 7 Q C 1.768 177.513 176.000 -0.425 0.000 0.978 7 Q CA 1.923 57.518 55.803 -0.345 0.000 0.844 7 Q CB -1.078 27.483 28.738 -0.296 0.000 0.898 7 Q HN 0.578 nan 8.270 nan 0.000 0.426 8 H N 0.347 119.147 119.070 -0.450 0.000 2.319 8 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 8 H C 2.163 177.277 175.328 -0.357 0.000 1.092 8 H CA 1.554 57.295 56.048 -0.512 0.000 1.302 8 H CB -0.103 28.993 29.762 -1.109 0.000 1.373 8 H HN 0.143 nan 8.280 nan 0.000 0.497 9 I N 0.266 120.703 120.570 -0.221 0.000 2.179 9 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 9 I C 2.334 178.204 176.117 -0.411 0.000 1.088 9 I CA 1.314 62.472 61.300 -0.237 0.000 1.357 9 I CB -0.231 37.643 38.000 -0.209 0.000 1.051 9 I HN 0.235 nan 8.210 nan 0.000 0.409 10 R N 0.192 120.310 120.500 -0.637 0.000 2.096 10 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 10 R C 2.296 178.379 176.300 -0.362 0.000 1.127 10 R CA 1.391 57.143 56.100 -0.580 0.000 0.968 10 R CB -0.383 29.519 30.300 -0.662 0.000 0.861 10 R HN 0.488 nan 8.270 nan 0.000 0.440 11 Q N 1.151 120.767 119.800 -0.307 0.000 2.084 11 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 11 Q C 1.545 177.432 176.000 -0.189 0.000 0.978 11 Q CA 1.594 57.264 55.803 -0.221 0.000 0.844 11 Q CB 0.163 28.779 28.738 -0.202 0.000 0.898 11 Q HN 0.412 nan 8.270 nan 0.000 0.426 12 E N 0.214 120.310 120.200 -0.173 0.000 2.028 12 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 12 E C 2.005 178.442 176.600 -0.271 0.000 0.988 12 E CA 0.931 57.239 56.400 -0.154 0.000 0.799 12 E CB -0.195 29.462 29.700 -0.073 0.000 0.755 12 E HN 0.475 nan 8.360 nan 0.000 0.447 13 A N 1.660 124.289 122.820 -0.319 0.000 1.940 13 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 13 A C 2.031 179.365 177.584 -0.417 0.000 1.176 13 A CA 1.668 53.439 52.037 -0.444 0.000 0.631 13 A CB -0.400 18.412 19.000 -0.315 0.000 0.814 13 A HN 0.047 nan 8.150 nan 0.000 0.446 14 K N -0.518 119.703 120.400 -0.299 0.000 2.063 14 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 14 K C 1.982 178.470 176.600 -0.186 0.000 1.048 14 K CA 1.650 57.802 56.287 -0.224 0.000 0.928 14 K CB -0.092 32.306 32.500 -0.170 0.000 0.713 14 K HN 0.625 nan 8.250 nan 0.000 0.442 15 E N 0.380 120.466 120.200 -0.190 0.000 2.112 15 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 15 E C 2.154 178.651 176.600 -0.171 0.000 0.979 15 E CA 0.651 56.967 56.400 -0.140 0.000 0.814 15 E CB -0.012 29.623 29.700 -0.109 0.000 0.762 15 E HN 0.292 nan 8.360 nan 0.000 0.460 16 L N 0.958 121.986 121.223 -0.325 0.000 2.042 16 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 16 L C 2.654 179.350 176.870 -0.291 0.000 1.076 16 L CA 1.218 55.791 54.840 -0.445 0.000 0.749 16 L CB -0.559 40.899 42.059 -1.002 0.000 0.893 16 L HN 0.102 nan 8.230 nan 0.000 0.432 17 A N -0.335 122.308 122.820 -0.296 0.000 1.930 17 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 17 A C 2.162 179.815 177.584 0.116 0.000 1.175 17 A CA 1.472 53.595 52.037 0.143 0.000 0.627 17 A CB -0.372 18.671 19.000 0.071 0.000 0.815 17 A HN 0.443 nan 8.150 nan 0.000 0.443 18 E N 0.035 120.247 120.200 0.019 0.000 2.051 18 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 18 E C 1.352 177.982 176.600 0.050 0.000 0.991 18 E CA 1.336 57.757 56.400 0.036 0.000 0.799 18 E CB -0.194 29.505 29.700 -0.002 0.000 0.748 18 E HN 0.561 nan 8.360 nan 0.000 0.449 19 N N 0.593 119.316 118.700 0.037 0.000 2.494 19 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 19 N C -0.035 175.527 175.510 0.088 0.000 1.076 19 N CA 0.581 53.661 53.050 0.050 0.000 0.908 19 N CB 0.338 38.842 38.487 0.029 0.000 0.967 19 N HN 0.020 nan 8.380 nan 0.000 0.449 20 E N -0.233 120.053 120.200 0.143 0.000 2.580 20 E HA 0.326 4.676 4.350 -0.000 0.000 0.248 20 E C -2.184 174.525 176.600 0.180 0.000 1.018 20 E CA -2.196 54.306 56.400 0.169 0.000 0.775 20 E CB 1.341 31.184 29.700 0.238 0.000 1.378 20 E HN -0.129 nan 8.360 nan 0.000 0.401 21 P HA -0.169 nan 4.420 nan 0.000 0.216 21 P C 1.010 178.374 177.300 0.108 0.000 1.150 21 P CA 1.249 64.416 63.100 0.112 0.000 0.843 21 P CB 0.153 31.899 31.700 0.077 0.000 0.787 22 M N -2.389 117.263 119.600 0.086 0.000 2.659 22 M HA 0.057 4.537 4.480 -0.000 0.000 0.243 22 M C 1.245 177.577 176.300 0.052 0.000 1.111 22 M CA 0.857 56.192 55.300 0.059 0.000 1.070 22 M CB -0.861 31.759 32.600 0.033 0.000 1.525 22 M HN 0.032 nan 8.290 nan 0.000 0.517 23 L N -0.861 120.419 121.223 0.095 0.000 3.039 23 L HA 0.424 4.764 4.340 -0.000 0.000 0.269 23 L C 2.058 178.991 176.870 0.105 0.000 1.169 23 L CA 0.414 55.271 54.840 0.027 0.000 0.986 23 L CB -0.317 41.727 42.059 -0.026 0.000 1.377 23 L HN 0.116 nan 8.230 nan 0.000 0.575 24 A N -0.167 122.817 122.820 0.273 0.000 1.958 24 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 24 A C 2.418 180.221 177.584 0.366 0.000 1.178 24 A CA 2.420 54.694 52.037 0.394 0.000 0.642 24 A CB -0.882 18.310 19.000 0.321 0.000 0.816 24 A HN 0.608 nan 8.150 nan 0.000 0.453 25 S N -0.973 114.871 115.700 0.239 0.000 2.359 25 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 25 S C 1.851 176.570 174.600 0.199 0.000 1.035 25 S CA 1.540 59.860 58.200 0.201 0.000 1.018 25 S CB -0.877 62.407 63.200 0.139 0.000 0.876 25 S HN 0.655 nan 8.310 nan 0.000 0.448 26 F N 2.016 121.950 119.950 -0.026 0.000 2.126 26 F HA 0.022 4.548 4.527 -0.000 0.000 0.299 26 F C 1.805 177.542 175.800 -0.105 0.000 1.096 26 F CA 1.183 59.120 58.000 -0.105 0.000 1.255 26 F CB -0.598 38.240 39.000 -0.270 0.000 0.997 26 F HN 0.202 nan 8.300 nan 0.000 0.479 27 F N -0.701 119.279 119.950 0.050 0.000 2.186 27 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 27 F C 2.703 178.355 175.800 -0.246 0.000 1.090 27 F CA 1.289 59.190 58.000 -0.166 0.000 1.307 27 F CB -0.659 38.293 39.000 -0.081 0.000 1.019 27 F HN 0.058 nan 8.300 nan 0.000 0.489 28 H N -0.843 118.271 119.070 0.072 0.000 2.357 28 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 28 H C 2.396 177.632 175.328 -0.153 0.000 1.082 28 H CA 1.594 57.627 56.048 -0.024 0.000 1.342 28 H CB -0.237 29.524 29.762 -0.002 0.000 1.389 28 H HN 0.163 nan 8.280 nan 0.000 0.511 29 S N -0.172 115.485 115.700 -0.072 0.000 2.371 29 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 29 S C 2.390 176.644 174.600 -0.577 0.000 1.029 29 S CA 1.631 59.665 58.200 -0.278 0.000 0.978 29 S CB -0.120 63.035 63.200 -0.075 0.000 0.833 29 S HN 0.686 nan 8.310 nan 0.000 0.466 30 T N -0.022 114.302 114.554 -0.384 0.000 2.894 30 T HA 0.233 4.583 4.350 -0.000 0.000 0.258 30 T C 1.668 176.404 174.700 0.059 0.000 1.043 30 T CA 0.634 62.598 62.100 -0.226 0.000 1.141 30 T CB -0.265 68.406 68.868 -0.328 0.000 0.873 30 T HN 0.325 nan 8.240 nan 0.000 0.449 31 I N 0.063 120.635 120.570 0.003 0.000 3.523 31 I HA 0.248 4.418 4.170 -0.000 0.000 0.244 31 I C 2.324 178.481 176.117 0.067 0.000 1.110 31 I CA -0.032 61.347 61.300 0.132 0.000 1.517 31 I CB -0.174 37.814 38.000 -0.019 0.000 1.505 31 I HN 0.029 nan 8.210 nan 0.000 0.460 32 L N 1.893 123.061 121.223 -0.092 0.000 2.081 32 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 32 L C 2.496 179.355 176.870 -0.019 0.000 1.080 32 L CA 1.827 56.613 54.840 -0.090 0.000 0.754 32 L CB -0.812 41.128 42.059 -0.199 0.000 0.893 32 L HN 0.390 nan 8.230 nan 0.000 0.433 33 K N -1.336 119.000 120.400 -0.107 0.000 2.366 33 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 33 K C 0.528 176.984 176.600 -0.240 0.000 1.044 33 K CA 0.484 56.659 56.287 -0.187 0.000 0.973 33 K CB -0.090 32.231 32.500 -0.297 0.000 0.767 33 K HN 0.280 nan 8.250 nan 0.000 0.475 34 H N 1.328 120.457 119.070 0.098 0.000 2.488 34 H HA 0.160 4.716 4.556 -0.000 0.000 0.347 34 H C 0.165 175.640 175.328 0.245 0.000 1.174 34 H CA -0.244 55.881 56.048 0.128 0.000 1.307 34 H CB 1.569 31.395 29.762 0.107 0.000 1.517 34 H HN 0.179 nan 8.280 nan 0.000 0.554 35 Q N 0.616 120.573 119.800 0.262 0.000 2.247 35 Q HA 0.101 4.440 4.340 -0.000 0.000 0.204 35 Q C -0.497 175.521 176.000 0.030 0.000 0.872 35 Q CA -0.099 55.840 55.803 0.226 0.000 0.951 35 Q CB 0.314 29.120 28.738 0.112 0.000 1.099 35 Q HN 0.637 nan 8.270 nan 0.000 0.501 36 N N -2.503 115.899 118.700 -0.496 0.000 3.348 36 N HA 0.022 4.761 4.740 -0.000 0.000 0.233 36 N C -0.309 174.091 175.510 -1.850 0.000 1.440 36 N CA -0.655 51.542 53.050 -1.421 0.000 0.887 36 N CB 0.171 38.282 38.487 -0.626 0.000 1.410 36 N HN -0.113 nan 8.380 nan 0.000 0.502 37 L N 0.522 120.735 121.223 -1.683 0.000 2.079 37 L HA 0.160 4.500 4.340 -0.000 0.000 0.210 37 L C 1.979 178.568 176.870 -0.469 0.000 1.081 37 L CA 2.670 56.977 54.840 -0.889 0.000 0.752 37 L CB -1.073 40.789 42.059 -0.328 0.000 0.896 37 L HN 0.917 nan 8.230 nan 0.000 0.433 38 G N -1.233 107.315 108.800 -0.419 0.000 2.442 38 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 38 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 38 G C 1.506 176.350 174.900 -0.093 0.000 1.141 38 G CA 0.609 45.571 45.100 -0.229 0.000 0.763 38 G HN 0.602 nan 8.290 nan 0.000 0.554 39 G N 0.927 109.573 108.800 -0.256 0.000 2.402 39 G HA2 0.098 4.058 3.960 -0.000 0.000 0.216 39 G HA3 0.098 4.058 3.960 -0.000 0.000 0.216 39 G C 2.028 176.587 174.900 -0.568 0.000 1.162 39 G CA 1.478 46.385 45.100 -0.322 0.000 0.777 39 G HN 0.623 nan 8.290 nan 0.000 0.539 40 A N 0.418 122.988 122.820 -0.416 0.000 1.873 40 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 40 A C 2.344 179.946 177.584 0.029 0.000 1.186 40 A CA 1.587 53.529 52.037 -0.157 0.000 0.616 40 A CB -0.524 18.595 19.000 0.199 0.000 0.823 40 A HN 0.385 nan 8.150 nan 0.000 0.442 41 L N 0.942 122.205 121.223 0.066 0.000 2.012 41 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 41 L C 2.828 179.814 176.870 0.193 0.000 1.073 41 L CA 2.866 57.819 54.840 0.189 0.000 0.748 41 L CB -0.684 41.499 42.059 0.207 0.000 0.891 41 L HN 0.529 nan 8.230 nan 0.000 0.431 42 S N -1.825 113.984 115.700 0.182 0.000 2.383 42 S HA -0.285 4.184 4.470 -0.000 0.000 0.227 42 S C 2.142 176.764 174.600 0.036 0.000 1.026 42 S CA 1.207 59.435 58.200 0.046 0.000 0.981 42 S CB -1.248 61.915 63.200 -0.061 0.000 0.818 42 S HN 0.587 nan 8.310 nan 0.000 0.472 43 Y N 2.177 122.427 120.300 -0.083 0.000 2.145 43 Y HA 0.019 4.569 4.550 -0.000 0.000 0.286 43 Y C 2.059 177.970 175.900 0.017 0.000 1.145 43 Y CA 1.463 59.544 58.100 -0.032 0.000 1.148 43 Y CB -0.535 37.906 38.460 -0.032 0.000 0.981 43 Y HN 0.214 nan 8.280 nan 0.000 0.507 44 L N -0.365 120.995 121.223 0.228 0.000 2.012 44 L HA -0.280 4.059 4.340 -0.000 0.000 0.210 44 L C 2.504 179.372 176.870 -0.003 0.000 1.073 44 L CA 1.521 56.436 54.840 0.124 0.000 0.748 44 L CB -0.623 41.530 42.059 0.157 0.000 0.891 44 L HN 0.319 nan 8.230 nan 0.000 0.431 45 L N -1.021 120.222 121.223 0.033 0.000 2.056 45 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 45 L C 2.847 179.718 176.870 0.002 0.000 1.078 45 L CA 1.075 55.948 54.840 0.054 0.000 0.749 45 L CB -0.830 41.285 42.059 0.093 0.000 0.901 45 L HN 0.259 nan 8.230 nan 0.000 0.433 46 A N 0.227 123.014 122.820 -0.056 0.000 1.908 46 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 46 A C 2.090 179.611 177.584 -0.106 0.000 1.181 46 A CA 1.839 53.826 52.037 -0.082 0.000 0.627 46 A CB -0.611 18.324 19.000 -0.108 0.000 0.818 46 A HN 0.441 nan 8.150 nan 0.000 0.445 47 N N -0.303 118.292 118.700 -0.174 0.000 2.188 47 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 47 N C 1.603 177.075 175.510 -0.064 0.000 1.018 47 N CA 1.405 54.357 53.050 -0.163 0.000 0.858 47 N CB -0.167 38.162 38.487 -0.264 0.000 0.989 47 N HN 0.568 nan 8.380 nan 0.000 0.426 48 K N 0.404 120.788 120.400 -0.025 0.000 2.243 48 K HA 0.109 4.429 4.320 -0.000 0.000 0.201 48 K C 1.674 178.209 176.600 -0.109 0.000 1.051 48 K CA 0.446 56.740 56.287 0.010 0.000 0.970 48 K CB 0.190 32.796 32.500 0.178 0.000 0.755 48 K HN 0.110 nan 8.250 nan 0.000 0.465 49 L N 0.730 121.888 121.223 -0.108 0.000 2.592 49 L HA 0.183 4.523 4.340 -0.000 0.000 0.227 49 L C 0.778 177.602 176.870 -0.077 0.000 1.127 49 L CA -0.572 54.175 54.840 -0.154 0.000 0.884 49 L CB 0.012 42.007 42.059 -0.107 0.000 1.065 49 L HN 0.003 nan 8.230 nan 0.000 0.457 50 A N 1.513 124.301 122.820 -0.053 0.000 2.466 50 A HA 0.358 4.677 4.320 -0.000 0.000 0.238 50 A C -0.005 177.568 177.584 -0.017 0.000 1.074 50 A CA 0.100 52.122 52.037 -0.024 0.000 0.774 50 A CB -0.029 18.949 19.000 -0.037 0.000 1.015 50 A HN 0.588 nan 8.150 nan 0.000 0.498 51 N N -0.223 118.482 118.700 0.007 0.000 3.039 51 N HA 0.531 5.271 4.740 -0.000 0.000 0.257 51 N C -2.837 172.681 175.510 0.014 0.000 1.497 51 N CA -1.379 51.676 53.050 0.009 0.000 0.861 51 N CB 0.717 39.216 38.487 0.019 0.000 1.479 51 N HN 0.092 nan 8.380 nan 0.000 0.547 52 P HA -0.035 nan 4.420 nan 0.000 0.216 52 P C 0.770 178.075 177.300 0.010 0.000 1.153 52 P CA 1.243 64.348 63.100 0.009 0.000 0.858 52 P CB 0.144 31.849 31.700 0.008 0.000 0.789 53 I N -2.590 117.993 120.570 0.020 0.000 2.406 53 I HA -0.058 4.111 4.170 -0.000 0.000 0.249 53 I C 1.038 177.152 176.117 -0.006 0.000 1.122 53 I CA 1.038 62.345 61.300 0.012 0.000 1.431 53 I CB -0.135 37.881 38.000 0.027 0.000 1.087 53 I HN -0.076 nan 8.210 nan 0.000 0.424 54 M N 1.381 120.990 119.600 0.016 0.000 1.960 54 M HA 0.392 4.872 4.480 -0.000 0.000 0.271 54 M C -2.612 173.693 176.300 0.010 0.000 0.862 54 M CA -1.870 53.426 55.300 -0.007 0.000 0.854 54 M CB 0.747 33.339 32.600 -0.015 0.000 1.575 54 M HN -0.282 nan 8.290 nan 0.000 0.375 55 P HA 0.152 nan 4.420 nan 0.000 0.271 55 P C 0.711 177.997 177.300 -0.022 0.000 1.244 55 P CA 0.127 63.220 63.100 -0.012 0.000 0.793 55 P CB 0.774 32.466 31.700 -0.012 0.000 0.984 56 A N 1.371 124.169 122.820 -0.038 0.000 1.917 56 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 56 A C 2.102 179.656 177.584 -0.051 0.000 1.182 56 A CA 1.815 53.813 52.037 -0.064 0.000 0.633 56 A CB -1.738 17.195 19.000 -0.113 0.000 0.819 56 A HN 0.664 nan 8.150 nan 0.000 0.448 57 I N -0.548 120.003 120.570 -0.032 0.000 2.264 57 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 57 I C 2.340 178.443 176.117 -0.022 0.000 1.111 57 I CA 1.898 63.188 61.300 -0.017 0.000 1.382 57 I CB -0.008 37.990 38.000 -0.002 0.000 1.060 57 I HN 0.284 nan 8.210 nan 0.000 0.418 58 S N 0.734 116.417 115.700 -0.028 0.000 2.362 58 S HA -0.030 4.440 4.470 -0.000 0.000 0.221 58 S C 1.845 176.422 174.600 -0.039 0.000 1.032 58 S CA 0.973 59.152 58.200 -0.036 0.000 0.973 58 S CB -0.255 62.918 63.200 -0.044 0.000 0.849 58 S HN 0.407 nan 8.310 nan 0.000 0.465 59 L N 1.117 122.322 121.223 -0.030 0.000 2.131 59 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 59 L C 2.714 179.554 176.870 -0.050 0.000 1.092 59 L CA 1.024 55.851 54.840 -0.022 0.000 0.759 59 L CB -0.358 41.701 42.059 -0.001 0.000 0.903 59 L HN 0.243 nan 8.230 nan 0.000 0.435 60 R N 0.326 120.792 120.500 -0.056 0.000 2.115 60 R HA -0.171 4.169 4.340 -0.000 0.000 0.230 60 R C 2.058 178.311 176.300 -0.078 0.000 1.111 60 R CA 1.289 57.346 56.100 -0.072 0.000 0.976 60 R CB -0.008 30.266 30.300 -0.043 0.000 0.870 60 R HN 0.430 nan 8.270 nan 0.000 0.445 61 E N 0.181 120.349 120.200 -0.054 0.000 2.085 61 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 61 E C 1.987 178.550 176.600 -0.062 0.000 0.994 61 E CA 1.522 57.893 56.400 -0.048 0.000 0.801 61 E CB -0.101 29.578 29.700 -0.035 0.000 0.743 61 E HN 0.406 nan 8.360 nan 0.000 0.453 62 I N 0.742 121.273 120.570 -0.064 0.000 2.202 62 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 62 I C 2.334 178.387 176.117 -0.106 0.000 1.091 62 I CA 1.010 62.276 61.300 -0.057 0.000 1.368 62 I CB -0.200 37.780 38.000 -0.033 0.000 1.058 62 I HN 0.087 nan 8.210 nan 0.000 0.410 63 I N 0.490 120.953 120.570 -0.179 0.000 2.226 63 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 63 I C 2.433 178.245 176.117 -0.507 0.000 1.100 63 I CA 1.465 62.535 61.300 -0.382 0.000 1.374 63 I CB -0.436 37.298 38.000 -0.443 0.000 1.057 63 I HN 0.237 nan 8.210 nan 0.000 0.413 64 E N 0.457 120.475 120.200 -0.304 0.000 2.153 64 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 64 E C 2.040 178.585 176.600 -0.091 0.000 0.988 64 E CA 0.983 57.272 56.400 -0.185 0.000 0.811 64 E CB -0.061 29.589 29.700 -0.084 0.000 0.746 64 E HN 0.485 nan 8.360 nan 0.000 0.466 65 E N 0.584 120.740 120.200 -0.074 0.000 2.031 65 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 65 E C 2.073 178.676 176.600 0.004 0.000 0.994 65 E CA 1.033 57.424 56.400 -0.015 0.000 0.800 65 E CB -0.049 29.652 29.700 0.001 0.000 0.752 65 E HN 0.207 nan 8.360 nan 0.000 0.447 66 A N 0.378 123.186 122.820 -0.019 0.000 1.908 66 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 66 A C 2.019 179.570 177.584 -0.055 0.000 1.181 66 A CA 1.397 53.417 52.037 -0.027 0.000 0.627 66 A CB -1.052 17.954 19.000 0.009 0.000 0.818 66 A HN 0.495 nan 8.150 nan 0.000 0.445 67 Y N -1.171 119.048 120.300 -0.136 0.000 2.293 67 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 67 Y C 2.812 178.633 175.900 -0.132 0.000 1.137 67 Y CA 1.128 59.142 58.100 -0.143 0.000 1.202 67 Y CB -0.029 38.369 38.460 -0.104 0.000 0.990 67 Y HN 0.483 nan 8.280 nan 0.000 0.537 68 Q N 0.085 119.921 119.800 0.059 0.000 2.083 68 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 68 Q C 2.253 178.241 176.000 -0.019 0.000 0.969 68 Q CA 1.677 57.488 55.803 0.013 0.000 0.838 68 Q CB -0.024 28.722 28.738 0.013 0.000 0.900 68 Q HN 0.133 nan 8.270 nan 0.000 0.436 69 S N 0.415 116.090 115.700 -0.041 0.000 2.387 69 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 69 S C 0.547 175.061 174.600 -0.144 0.000 1.026 69 S CA 0.927 59.097 58.200 -0.049 0.000 0.972 69 S CB 0.025 63.249 63.200 0.040 0.000 0.814 69 S HN 0.348 nan 8.310 nan 0.000 0.477 70 N N 0.206 118.737 118.700 -0.282 0.000 2.750 70 N HA 0.323 5.063 4.740 -0.000 0.000 0.253 70 N C -2.745 172.650 175.510 -0.191 0.000 1.408 70 N CA -1.926 50.952 53.050 -0.287 0.000 0.780 70 N CB 1.171 39.299 38.487 -0.598 0.000 1.191 70 N HN -0.140 nan 8.380 nan 0.000 0.511 71 P HA -0.139 nan 4.420 nan 0.000 0.220 71 P C 1.269 178.474 177.300 -0.157 0.000 1.144 71 P CA 1.160 64.178 63.100 -0.136 0.000 0.800 71 P CB 0.242 31.883 31.700 -0.097 0.000 0.772 72 S N -1.181 114.449 115.700 -0.116 0.000 2.442 72 S HA -0.147 4.323 4.470 -0.000 0.000 0.236 72 S C 1.843 176.379 174.600 -0.107 0.000 1.007 72 S CA 0.804 58.950 58.200 -0.089 0.000 0.965 72 S CB -1.563 61.613 63.200 -0.039 0.000 0.773 72 S HN 0.087 nan 8.310 nan 0.000 0.504 73 I N 1.540 122.023 120.570 -0.145 0.000 2.163 73 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 73 I C 2.349 178.330 176.117 -0.226 0.000 1.085 73 I CA 1.645 62.861 61.300 -0.141 0.000 1.347 73 I CB -0.524 37.416 38.000 -0.100 0.000 1.044 73 I HN 0.312 nan 8.210 nan 0.000 0.408 74 I N 0.500 120.836 120.570 -0.390 0.000 2.286 74 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 74 I C 2.033 178.038 176.117 -0.187 0.000 1.115 74 I CA 1.247 62.307 61.300 -0.399 0.000 1.392 74 I CB -0.607 37.092 38.000 -0.501 0.000 1.065 74 I HN 0.252 nan 8.210 nan 0.000 0.418 75 D N 0.612 120.926 120.400 -0.143 0.000 2.117 75 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 75 D C 2.298 178.568 176.300 -0.049 0.000 0.987 75 D CA 1.324 55.276 54.000 -0.080 0.000 0.829 75 D CB -0.444 40.315 40.800 -0.068 0.000 0.961 75 D HN 0.385 nan 8.370 nan 0.000 0.460 76 C N 1.178 120.456 119.300 -0.037 0.000 2.422 76 C HA -0.058 4.402 4.460 -0.000 0.000 0.279 76 C C 2.941 177.942 174.990 0.019 0.000 1.305 76 C CA 0.704 59.728 59.018 0.009 0.000 1.757 76 C CB -0.974 26.792 27.740 0.043 0.000 1.962 76 C HN 0.372 nan 8.230 nan 0.000 0.499 77 A N 0.446 123.264 122.820 -0.003 0.000 1.902 77 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 77 A C 2.377 180.084 177.584 0.206 0.000 1.181 77 A CA 2.084 54.167 52.037 0.077 0.000 0.623 77 A CB -0.913 18.115 19.000 0.047 0.000 0.818 77 A HN 0.577 nan 8.150 nan 0.000 0.443 78 A N -1.286 121.603 122.820 0.115 0.000 1.933 78 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 78 A C 2.372 180.035 177.584 0.132 0.000 1.175 78 A CA 1.684 53.802 52.037 0.135 0.000 0.628 78 A CB -1.338 17.707 19.000 0.076 0.000 0.814 78 A HN 0.773 nan 8.150 nan 0.000 0.444 79 C N -0.311 119.028 119.300 0.066 0.000 2.440 79 C HA -0.073 4.387 4.460 -0.000 0.000 0.278 79 C C 2.123 177.164 174.990 0.085 0.000 1.295 79 C CA 1.348 60.380 59.018 0.024 0.000 1.738 79 C CB -1.227 26.437 27.740 -0.126 0.000 1.987 79 C HN 0.621 nan 8.230 nan 0.000 0.492 80 D N 0.528 121.016 120.400 0.146 0.000 2.264 80 D HA -0.040 4.599 4.640 -0.000 0.000 0.208 80 D C 1.971 178.400 176.300 0.216 0.000 0.966 80 D CA 1.054 55.171 54.000 0.194 0.000 0.864 80 D CB -0.305 40.629 40.800 0.224 0.000 0.933 80 D HN 0.563 nan 8.370 nan 0.000 0.499 81 I N 0.960 121.653 120.570 0.205 0.000 2.252 81 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 81 I C 3.029 179.115 176.117 -0.053 0.000 1.102 81 I CA 1.336 62.648 61.300 0.019 0.000 1.385 81 I CB -0.394 37.641 38.000 0.058 0.000 1.064 81 I HN 0.018 nan 8.210 nan 0.000 0.414 82 Q N 0.914 120.719 119.800 0.010 0.000 2.050 82 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 82 Q C 2.454 178.381 176.000 -0.121 0.000 0.980 82 Q CA 1.911 57.646 55.803 -0.113 0.000 0.840 82 Q CB -1.252 27.500 28.738 0.024 0.000 0.898 82 Q HN 0.608 nan 8.270 nan 0.000 0.424 83 A N 0.273 123.075 122.820 -0.030 0.000 1.869 83 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 83 A C 2.563 180.113 177.584 -0.056 0.000 1.203 83 A CA 2.343 54.368 52.037 -0.020 0.000 0.638 83 A CB -1.021 17.997 19.000 0.030 0.000 0.831 83 A HN 0.758 nan 8.150 nan 0.000 0.450 84 V N -0.299 119.583 119.914 -0.053 0.000 2.469 84 V HA -0.262 3.857 4.120 -0.000 0.000 0.251 84 V C 2.621 178.629 176.094 -0.144 0.000 1.064 84 V CA 2.338 64.590 62.300 -0.080 0.000 1.066 84 V CB -0.872 30.904 31.823 -0.077 0.000 0.667 84 V HN 0.558 nan 8.190 nan 0.000 0.461 85 R N -0.936 119.433 120.500 -0.218 0.000 2.055 85 R HA -0.123 4.216 4.340 -0.000 0.000 0.228 85 R C 2.530 178.674 176.300 -0.261 0.000 1.143 85 R CA 1.752 57.660 56.100 -0.320 0.000 0.945 85 R CB -0.571 29.375 30.300 -0.590 0.000 0.841 85 R HN 0.737 nan 8.270 nan 0.000 0.429 86 H N 0.420 119.353 119.070 -0.228 0.000 2.363 86 H HA 0.113 4.669 4.556 -0.000 0.000 0.301 86 H C 1.864 177.137 175.328 -0.093 0.000 1.074 86 H CA 1.329 57.286 56.048 -0.153 0.000 1.354 86 H CB -0.442 29.251 29.762 -0.115 0.000 1.397 86 H HN 0.172 nan 8.280 nan 0.000 0.516 87 R N 0.730 121.186 120.500 -0.073 0.000 2.366 87 R HA 0.041 4.381 4.340 -0.000 0.000 0.201 87 R C -0.764 175.506 176.300 -0.049 0.000 1.057 87 R CA 0.745 56.820 56.100 -0.042 0.000 1.086 87 R CB -0.155 30.133 30.300 -0.021 0.000 0.914 87 R HN 0.546 nan 8.270 nan 0.000 0.476 88 D N -0.930 119.426 120.400 -0.073 0.000 2.318 88 D HA 0.189 4.828 4.640 -0.000 0.000 0.233 88 D C -2.273 173.985 176.300 -0.070 0.000 1.348 88 D CA -1.922 52.039 54.000 -0.066 0.000 0.983 88 D CB 1.680 42.436 40.800 -0.073 0.000 1.416 88 D HN -0.277 nan 8.370 nan 0.000 0.558 89 P HA -0.037 nan 4.420 nan 0.000 0.226 89 P C 0.841 178.117 177.300 -0.040 0.000 1.146 89 P CA 0.793 63.865 63.100 -0.047 0.000 0.773 89 P CB 0.355 32.037 31.700 -0.031 0.000 0.772 90 A N -1.482 121.317 122.820 -0.036 0.000 2.169 90 A HA 0.087 4.407 4.320 -0.000 0.000 0.212 90 A C 0.834 178.399 177.584 -0.031 0.000 1.153 90 A CA 0.725 52.748 52.037 -0.023 0.000 0.756 90 A CB -0.082 18.913 19.000 -0.009 0.000 0.813 90 A HN 0.059 nan 8.150 nan 0.000 0.471 91 V N 1.203 121.083 119.914 -0.057 0.000 2.483 91 V HA 0.283 4.403 4.120 -0.000 0.000 0.297 91 V C 0.520 176.548 176.094 -0.109 0.000 1.027 91 V CA -0.241 62.017 62.300 -0.070 0.000 0.855 91 V CB 1.674 33.441 31.823 -0.092 0.000 0.995 91 V HN 0.614 nan 8.190 nan 0.000 0.424 92 E N 4.834 124.976 120.200 -0.096 0.000 2.453 92 E HA 0.191 4.541 4.350 -0.000 0.000 0.211 92 E C 0.034 176.536 176.600 -0.162 0.000 0.897 92 E CA -0.071 56.252 56.400 -0.129 0.000 1.063 92 E CB 0.748 30.408 29.700 -0.067 0.000 1.080 92 E HN 0.528 nan 8.360 nan 0.000 0.512 93 L N 1.038 122.202 121.223 -0.099 0.000 2.325 93 L HA 0.278 4.617 4.340 -0.000 0.000 0.279 93 L C 0.674 177.488 176.870 -0.094 0.000 1.054 93 L CA -0.985 53.828 54.840 -0.044 0.000 0.804 93 L CB 0.835 42.922 42.059 0.046 0.000 1.200 93 L HN -0.025 nan 8.230 nan 0.000 0.436 94 W N 0.268 121.516 121.300 -0.086 0.000 2.374 94 W HA -0.179 4.481 4.660 -0.000 0.000 0.288 94 W C 2.605 179.052 176.519 -0.120 0.000 1.218 94 W CA 1.189 58.467 57.345 -0.112 0.000 1.245 94 W CB -0.330 29.069 29.460 -0.101 0.000 1.126 94 W HN 0.705 nan 8.180 nan 0.000 0.545 95 S N -1.925 113.851 115.700 0.126 0.000 2.527 95 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 95 S C 1.555 176.104 174.600 -0.086 0.000 0.985 95 S CA 1.242 59.450 58.200 0.013 0.000 0.921 95 S CB -0.674 62.527 63.200 0.001 0.000 0.772 95 S HN 0.120 nan 8.310 nan 0.000 0.529 96 T N 3.689 118.219 114.554 -0.041 0.000 2.746 96 T HA 0.020 4.370 4.350 -0.000 0.000 0.267 96 T C -0.744 173.878 174.700 -0.130 0.000 1.039 96 T CA 1.578 63.678 62.100 -0.000 0.000 1.142 96 T CB -1.206 67.729 68.868 0.112 0.000 0.866 96 T HN 0.424 nan 8.240 nan 0.000 0.444 97 P HA -0.003 nan 4.420 nan 0.000 0.215 97 P C 1.637 178.498 177.300 -0.732 0.000 1.157 97 P CA 0.505 63.291 63.100 -0.522 0.000 0.863 97 P CB -0.140 31.152 31.700 -0.680 0.000 0.787 98 L N -1.004 119.846 121.223 -0.623 0.000 2.042 98 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 98 L C 2.067 178.991 176.870 0.090 0.000 1.076 98 L CA 1.950 56.645 54.840 -0.242 0.000 0.749 98 L CB -1.236 40.803 42.059 -0.032 0.000 0.893 98 L HN -0.112 nan 8.230 nan 0.000 0.432 99 L N -2.249 118.905 121.223 -0.115 0.000 2.127 99 L HA -0.101 4.239 4.340 -0.000 0.000 0.203 99 L C 1.698 178.597 176.870 0.048 0.000 1.080 99 L CA 1.106 55.855 54.840 -0.150 0.000 0.768 99 L CB -0.309 41.332 42.059 -0.697 0.000 0.924 99 L HN 0.289 nan 8.230 nan 0.000 0.444 100 Y N -1.626 118.816 120.300 0.237 0.000 2.426 100 Y HA 0.317 4.866 4.550 -0.000 0.000 0.249 100 Y C 0.555 176.485 175.900 0.050 0.000 1.103 100 Y CA -0.659 57.558 58.100 0.194 0.000 1.256 100 Y CB 0.481 39.019 38.460 0.129 0.000 1.208 100 Y HN -0.118 nan 8.280 nan 0.000 0.519 101 L N 3.475 124.670 121.223 -0.047 0.000 2.261 101 L HA 0.239 4.579 4.340 -0.000 0.000 0.289 101 L C 1.304 177.980 176.870 -0.324 0.000 1.059 101 L CA -0.322 54.447 54.840 -0.118 0.000 0.816 101 L CB 1.238 43.242 42.059 -0.093 0.000 1.191 101 L HN 0.263 nan 8.230 nan 0.000 0.431 102 K N 2.113 122.447 120.400 -0.111 0.000 2.209 102 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 102 K C 1.592 178.037 176.600 -0.258 0.000 1.048 102 K CA 1.408 57.578 56.287 -0.195 0.000 0.940 102 K CB -0.124 32.416 32.500 0.066 0.000 0.729 102 K HN 0.690 nan 8.250 nan 0.000 0.451 103 G N 0.953 109.715 108.800 -0.064 0.000 2.402 103 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 103 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 103 G C 1.254 176.113 174.900 -0.069 0.000 1.162 103 G CA 0.503 45.636 45.100 0.054 0.000 0.777 103 G HN 0.400 nan 8.290 nan 0.000 0.539 104 F N 1.275 121.071 119.950 -0.257 0.000 2.134 104 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 104 F C 2.623 178.276 175.800 -0.245 0.000 1.097 104 F CA 1.962 59.803 58.000 -0.264 0.000 1.264 104 F CB -0.365 38.463 39.000 -0.287 0.000 1.001 104 F HN 0.319 nan 8.300 nan 0.000 0.479 105 H N -0.538 118.393 119.070 -0.231 0.000 2.353 105 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 105 H C 2.396 177.475 175.328 -0.415 0.000 1.090 105 H CA 0.888 56.679 56.048 -0.429 0.000 1.327 105 H CB -0.370 28.911 29.762 -0.803 0.000 1.383 105 H HN 0.384 nan 8.280 nan 0.000 0.508 106 A N 0.933 123.548 122.820 -0.342 0.000 1.902 106 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 106 A C 2.350 179.935 177.584 0.000 0.000 1.181 106 A CA 1.419 53.501 52.037 0.075 0.000 0.623 106 A CB -0.637 18.468 19.000 0.174 0.000 0.818 106 A HN 0.318 nan 8.150 nan 0.000 0.443 107 I N -0.535 119.892 120.570 -0.239 0.000 2.163 107 I HA -0.260 3.909 4.170 -0.000 0.000 0.240 107 I C 2.637 178.683 176.117 -0.119 0.000 1.081 107 I CA 1.246 62.370 61.300 -0.294 0.000 1.353 107 I CB -0.361 37.310 38.000 -0.548 0.000 1.054 107 I HN 0.270 nan 8.210 nan 0.000 0.407 108 Q N 0.413 120.034 119.800 -0.299 0.000 2.135 108 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 108 Q C 2.395 178.398 176.000 0.006 0.000 0.981 108 Q CA 1.620 57.313 55.803 -0.184 0.000 0.856 108 Q CB -0.807 27.756 28.738 -0.292 0.000 0.902 108 Q HN 0.413 nan 8.270 nan 0.000 0.425 109 S N 0.527 116.270 115.700 0.071 0.000 2.368 109 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 109 S C 1.701 176.367 174.600 0.110 0.000 1.030 109 S CA 1.193 59.477 58.200 0.139 0.000 0.999 109 S CB -0.455 62.901 63.200 0.261 0.000 0.844 109 S HN 0.552 nan 8.310 nan 0.000 0.459 110 Y N 2.889 123.209 120.300 0.034 0.000 2.128 110 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 110 Y C 2.153 178.098 175.900 0.076 0.000 1.154 110 Y CA 1.547 59.666 58.100 0.031 0.000 1.149 110 Y CB -0.507 37.936 38.460 -0.028 0.000 0.976 110 Y HN 0.044 nan 8.280 nan 0.000 0.505 111 R N 0.357 120.597 120.500 -0.434 0.000 2.117 111 R HA -0.197 4.143 4.340 -0.000 0.000 0.243 111 R C 2.268 178.474 176.300 -0.156 0.000 1.143 111 R CA 2.135 57.987 56.100 -0.414 0.000 0.968 111 R CB -0.641 29.606 30.300 -0.088 0.000 0.863 111 R HN 0.475 nan 8.270 nan 0.000 0.444 112 I N 0.355 120.901 120.570 -0.040 0.000 2.202 112 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 112 I C 2.783 178.936 176.117 0.059 0.000 1.091 112 I CA 1.737 63.073 61.300 0.059 0.000 1.368 112 I CB -0.712 37.316 38.000 0.046 0.000 1.058 112 I HN 0.321 nan 8.210 nan 0.000 0.410 113 T N -1.921 112.630 114.554 -0.005 0.000 2.788 113 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 113 T C 1.902 176.630 174.700 0.047 0.000 1.044 113 T CA 1.862 63.983 62.100 0.036 0.000 1.139 113 T CB -0.679 68.213 68.868 0.039 0.000 0.867 113 T HN 0.410 nan 8.240 nan 0.000 0.454 114 H N -0.073 118.865 119.070 -0.220 0.000 2.353 114 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 114 H C 1.984 177.358 175.328 0.077 0.000 1.090 114 H CA 1.886 57.848 56.048 -0.143 0.000 1.327 114 H CB -0.732 28.749 29.762 -0.468 0.000 1.383 114 H HN 0.531 nan 8.280 nan 0.000 0.508 115 Y N 0.377 120.620 120.300 -0.096 0.000 2.163 115 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 115 Y C 2.216 178.093 175.900 -0.038 0.000 1.136 115 Y CA 1.672 59.728 58.100 -0.074 0.000 1.147 115 Y CB -0.585 37.869 38.460 -0.010 0.000 0.987 115 Y HN 0.226 nan 8.280 nan 0.000 0.509 116 L N -0.892 120.281 121.223 -0.084 0.000 2.012 116 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 116 L C 2.604 179.408 176.870 -0.111 0.000 1.073 116 L CA 1.719 56.474 54.840 -0.141 0.000 0.748 116 L CB -0.947 41.124 42.059 0.020 0.000 0.891 116 L HN 0.516 nan 8.230 nan 0.000 0.431 117 W N 1.430 122.624 121.300 -0.178 0.000 2.304 117 W HA -0.275 4.385 4.660 -0.000 0.000 0.315 117 W C 2.016 178.421 176.519 -0.191 0.000 1.233 117 W CA 1.812 59.075 57.345 -0.137 0.000 1.261 117 W CB -0.289 29.126 29.460 -0.075 0.000 1.150 117 W HN 0.289 nan 8.180 nan 0.000 0.494 118 N N 0.189 118.822 118.700 -0.111 0.000 2.512 118 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 118 N C 1.394 176.732 175.510 -0.287 0.000 1.073 118 N CA 0.982 53.912 53.050 -0.199 0.000 0.911 118 N CB -0.362 38.010 38.487 -0.193 0.000 0.964 118 N HN 0.424 nan 8.380 nan 0.000 0.447 119 Q N -0.062 119.513 119.800 -0.374 0.000 2.280 119 Q HA 0.093 4.433 4.340 -0.000 0.000 0.201 119 Q C -0.156 175.683 176.000 -0.267 0.000 0.890 119 Q CA -0.138 55.458 55.803 -0.346 0.000 0.947 119 Q CB 0.107 28.576 28.738 -0.449 0.000 1.081 119 Q HN 0.218 nan 8.270 nan 0.000 0.502 120 N N 1.356 119.867 118.700 -0.314 0.000 2.782 120 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 120 N C -1.034 174.316 175.510 -0.266 0.000 1.101 120 N CA 0.531 53.379 53.050 -0.337 0.000 0.764 120 N CB -0.717 37.618 38.487 -0.252 0.000 1.122 120 N HN 0.186 nan 8.380 nan 0.000 0.561 121 R N 0.675 121.045 120.500 -0.217 0.000 3.070 121 R HA 0.201 4.541 4.340 -0.000 0.000 0.252 121 R C 0.905 177.151 176.300 -0.090 0.000 1.370 121 R CA -0.412 55.609 56.100 -0.131 0.000 1.482 121 R CB 0.409 30.651 30.300 -0.096 0.000 1.220 121 R HN 0.290 nan 8.270 nan 0.000 0.622 122 K N 0.238 120.553 120.400 -0.141 0.000 2.228 122 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 122 K C 1.914 178.562 176.600 0.081 0.000 1.051 122 K CA 1.390 57.646 56.287 -0.052 0.000 0.960 122 K CB 0.227 32.568 32.500 -0.266 0.000 0.743 122 K HN 0.332 nan 8.250 nan 0.000 0.458 123 S N 1.384 117.104 115.700 0.033 0.000 2.383 123 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 123 S C 2.011 176.675 174.600 0.108 0.000 1.026 123 S CA 0.568 58.809 58.200 0.069 0.000 0.981 123 S CB -0.281 62.937 63.200 0.030 0.000 0.818 123 S HN 0.108 nan 8.310 nan 0.000 0.472 124 L N 2.096 123.366 121.223 0.079 0.000 2.093 124 L HA 0.279 4.618 4.340 -0.000 0.000 0.208 124 L C 2.741 179.704 176.870 0.154 0.000 1.085 124 L CA 1.411 56.315 54.840 0.108 0.000 0.755 124 L CB -1.460 40.628 42.059 0.049 0.000 0.904 124 L HN 0.393 nan 8.230 nan 0.000 0.435 125 A N -0.734 122.174 122.820 0.147 0.000 1.902 125 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 125 A C 2.261 179.920 177.584 0.124 0.000 1.181 125 A CA 1.836 53.974 52.037 0.167 0.000 0.623 125 A CB -0.760 18.424 19.000 0.307 0.000 0.818 125 A HN 0.448 nan 8.150 nan 0.000 0.443 126 L N -2.106 119.204 121.223 0.145 0.000 2.056 126 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 126 L C 2.606 179.504 176.870 0.047 0.000 1.078 126 L CA 1.767 56.653 54.840 0.077 0.000 0.749 126 L CB -0.711 41.416 42.059 0.113 0.000 0.901 126 L HN 0.603 nan 8.230 nan 0.000 0.433 127 Y N 0.973 121.284 120.300 0.018 0.000 2.128 127 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 127 Y C 2.326 178.222 175.900 -0.007 0.000 1.154 127 Y CA 1.665 59.766 58.100 0.002 0.000 1.149 127 Y CB -0.271 38.188 38.460 -0.001 0.000 0.976 127 Y HN -0.014 nan 8.280 nan 0.000 0.505 128 L N 0.160 121.339 121.223 -0.074 0.000 2.027 128 L HA -0.237 4.103 4.340 -0.000 0.000 0.206 128 L C 2.732 179.529 176.870 -0.122 0.000 1.074 128 L CA 1.786 56.558 54.840 -0.113 0.000 0.745 128 L CB -0.892 41.196 42.059 0.049 0.000 0.898 128 L HN 0.328 nan 8.230 nan 0.000 0.433 129 Q N 0.667 120.429 119.800 -0.064 0.000 2.062 129 Q HA -0.271 4.069 4.340 -0.000 0.000 0.209 129 Q C 1.854 177.800 176.000 -0.090 0.000 0.996 129 Q CA 2.158 57.930 55.803 -0.052 0.000 0.859 129 Q CB -0.103 28.582 28.738 -0.087 0.000 0.920 129 Q HN 0.556 nan 8.270 nan 0.000 0.415 130 N N -0.144 118.470 118.700 -0.144 0.000 2.331 130 N HA -0.142 4.598 4.740 -0.000 0.000 0.180 130 N C 1.749 177.128 175.510 -0.217 0.000 1.019 130 N CA 0.956 53.914 53.050 -0.154 0.000 0.881 130 N CB -0.074 38.334 38.487 -0.131 0.000 0.972 130 N HN 0.276 nan 8.380 nan 0.000 0.435 131 Q N 1.365 120.962 119.800 -0.338 0.000 2.172 131 Q HA 0.113 4.452 4.340 -0.000 0.000 0.200 131 Q C 1.929 177.756 176.000 -0.288 0.000 0.964 131 Q CA 0.804 56.397 55.803 -0.351 0.000 0.855 131 Q CB -0.198 28.261 28.738 -0.465 0.000 0.918 131 Q HN 0.357 nan 8.270 nan 0.000 0.444 132 I N -0.458 119.989 120.570 -0.205 0.000 2.286 132 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 132 I C 2.341 178.410 176.117 -0.080 0.000 1.115 132 I CA 1.299 62.519 61.300 -0.132 0.000 1.392 132 I CB -0.387 37.663 38.000 0.083 0.000 1.065 132 I HN 0.196 nan 8.210 nan 0.000 0.418 133 S N 0.249 115.916 115.700 -0.056 0.000 2.368 133 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 133 S C 2.073 176.645 174.600 -0.046 0.000 1.030 133 S CA 1.371 59.560 58.200 -0.018 0.000 0.999 133 S CB -0.166 63.017 63.200 -0.029 0.000 0.844 133 S HN 0.230 nan 8.310 nan 0.000 0.459 134 V N 1.761 121.610 119.914 -0.109 0.000 2.307 134 V HA -0.062 4.058 4.120 -0.000 0.000 0.245 134 V C 2.826 178.841 176.094 -0.131 0.000 1.045 134 V CA 1.762 63.998 62.300 -0.106 0.000 1.024 134 V CB -1.220 30.528 31.823 -0.126 0.000 0.651 134 V HN 0.597 nan 8.190 nan 0.000 0.449 135 A N -0.938 121.709 122.820 -0.289 0.000 1.897 135 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 135 A C 1.899 179.371 177.584 -0.187 0.000 1.181 135 A CA 1.605 53.382 52.037 -0.434 0.000 0.620 135 A CB -0.421 17.986 19.000 -0.989 0.000 0.821 135 A HN 0.579 nan 8.150 nan 0.000 0.443 136 F N -1.508 118.482 119.950 0.066 0.000 2.706 136 F HA 0.187 4.714 4.527 -0.001 0.000 0.313 136 F C 0.089 175.936 175.800 0.079 0.000 1.096 136 F CA -0.208 57.849 58.000 0.096 0.000 1.219 136 F CB 0.652 39.728 39.000 0.127 0.000 1.051 136 F HN 0.062 nan 8.300 nan 0.000 0.568 137 D N 1.572 122.083 120.400 0.186 0.000 2.870 137 D HA -0.134 4.506 4.640 -0.000 0.000 0.228 137 D C -0.723 175.650 176.300 0.122 0.000 1.147 137 D CA 0.431 54.502 54.000 0.117 0.000 0.757 137 D CB -1.261 39.601 40.800 0.104 0.000 1.091 137 D HN 0.037 nan 8.370 nan 0.000 0.429 138 V N 0.626 120.636 119.914 0.161 0.000 2.588 138 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 138 V C -0.098 176.066 176.094 0.116 0.000 1.042 138 V CA -0.711 61.683 62.300 0.156 0.000 0.877 138 V CB 2.540 34.518 31.823 0.258 0.000 0.996 138 V HN -0.026 nan 8.190 nan 0.000 0.425 139 D N 4.618 125.060 120.400 0.070 0.000 2.440 139 D HA 0.486 5.126 4.640 -0.000 0.000 0.252 139 D C -0.965 175.354 176.300 0.031 0.000 1.180 139 D CA -0.136 53.888 54.000 0.040 0.000 0.894 139 D CB 1.059 41.865 40.800 0.011 0.000 1.111 139 D HN 0.436 nan 8.370 nan 0.000 0.544 140 I N 3.203 123.802 120.570 0.048 0.000 2.382 140 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 140 I C 0.150 176.294 176.117 0.046 0.000 1.002 140 I CA -1.034 60.280 61.300 0.023 0.000 1.135 140 I CB 1.557 39.534 38.000 -0.039 0.000 1.288 140 I HN 0.352 nan 8.210 nan 0.000 0.448 141 H N 8.269 127.313 119.070 -0.043 0.000 2.928 141 H HA 0.065 4.620 4.556 -0.000 0.000 0.338 141 H C -1.757 173.540 175.328 -0.051 0.000 1.047 141 H CA -0.549 55.448 56.048 -0.086 0.000 1.435 141 H CB 1.127 30.806 29.762 -0.139 0.000 1.428 141 H HN 0.323 nan 8.280 nan 0.000 0.590 142 P HA -0.166 nan 4.420 nan 0.000 0.221 142 P C 0.568 177.859 177.300 -0.015 0.000 1.145 142 P CA 1.766 64.832 63.100 -0.057 0.000 0.795 142 P CB 0.174 31.779 31.700 -0.157 0.000 0.775 143 A N -0.779 121.885 122.820 -0.259 0.000 2.167 143 A HA 0.310 4.630 4.320 -0.000 0.000 0.214 143 A C 1.291 178.938 177.584 0.106 0.000 1.151 143 A CA 0.411 52.284 52.037 -0.274 0.000 0.735 143 A CB -1.076 17.621 19.000 -0.504 0.000 0.802 143 A HN 0.232 nan 8.150 nan 0.000 0.467 144 A N 0.346 123.247 122.820 0.135 0.000 2.466 144 A HA 0.395 4.715 4.320 -0.000 0.000 0.238 144 A C 0.213 177.815 177.584 0.030 0.000 1.074 144 A CA 0.182 52.252 52.037 0.054 0.000 0.774 144 A CB 0.052 19.026 19.000 -0.044 0.000 1.015 144 A HN 0.425 nan 8.150 nan 0.000 0.498 145 K N 1.140 121.517 120.400 -0.038 0.000 2.307 145 K HA 0.595 4.915 4.320 -0.000 0.000 0.263 145 K C -1.401 175.126 176.600 -0.121 0.000 0.973 145 K CA 0.095 56.325 56.287 -0.096 0.000 0.846 145 K CB 1.432 33.927 32.500 -0.008 0.000 1.100 145 K HN 0.598 nan 8.250 nan 0.000 0.438 146 I N 2.074 122.564 120.570 -0.134 0.000 2.478 146 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 146 I C 0.732 176.799 176.117 -0.084 0.000 1.042 146 I CA -0.693 60.524 61.300 -0.138 0.000 1.067 146 I CB 2.014 39.849 38.000 -0.275 0.000 1.233 146 I HN 0.706 nan 8.210 nan 0.000 0.431 147 G N 4.794 113.523 108.800 -0.117 0.000 2.514 147 G HA2 0.226 4.185 3.960 -0.000 0.000 0.245 147 G HA3 0.226 4.185 3.960 -0.000 0.000 0.245 147 G C -0.166 174.666 174.900 -0.113 0.000 1.488 147 G CA -0.172 44.822 45.100 -0.177 0.000 1.063 147 G HN 0.761 nan 8.290 nan 0.000 0.557 148 H N -3.521 115.540 119.070 -0.016 0.000 2.754 148 H HA 0.498 5.054 4.556 -0.000 0.000 0.352 148 H C 0.702 176.024 175.328 -0.010 0.000 1.213 148 H CA -0.585 55.455 56.048 -0.013 0.000 1.244 148 H CB 1.211 30.975 29.762 0.004 0.000 1.843 148 H HN 1.360 nan 8.280 nan 0.000 0.587 149 G N 0.901 109.839 108.800 0.230 0.000 2.198 149 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.257 149 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.257 149 G C -0.185 174.760 174.900 0.074 0.000 1.042 149 G CA 0.175 45.358 45.100 0.139 0.000 0.791 149 G HN 0.482 nan 8.290 nan 0.000 0.502 150 I N 0.092 120.686 120.570 0.040 0.000 2.472 150 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 150 I C 0.645 176.774 176.117 0.020 0.000 1.016 150 I CA -0.723 60.576 61.300 -0.001 0.000 1.348 150 I CB 1.462 39.391 38.000 -0.119 0.000 1.417 150 I HN 0.308 nan 8.210 nan 0.000 0.521 151 M N 6.829 126.485 119.600 0.094 0.000 2.142 151 M HA 0.429 4.908 4.480 -0.000 0.000 0.299 151 M C -1.862 174.630 176.300 0.320 0.000 0.960 151 M CA -0.217 55.160 55.300 0.129 0.000 0.920 151 M CB 1.194 33.833 32.600 0.065 0.000 1.541 151 M HN 0.385 nan 8.290 nan 0.000 0.429 152 F N 3.453 123.379 119.950 -0.041 0.000 2.291 152 F HA 0.235 4.762 4.527 0.000 0.000 0.368 152 F C 0.085 175.844 175.800 -0.070 0.000 1.085 152 F CA -1.121 56.848 58.000 -0.052 0.000 1.165 152 F CB 0.669 39.639 39.000 -0.050 0.000 1.429 152 F HN 0.563 nan 8.300 nan 0.000 0.503 153 D N 3.457 123.878 120.400 0.034 0.000 2.343 153 D HA 0.098 4.738 4.640 -0.000 0.000 0.255 153 D C 0.815 177.028 176.300 -0.145 0.000 1.187 153 D CA 0.870 54.771 54.000 -0.166 0.000 0.875 153 D CB 0.250 40.914 40.800 -0.225 0.000 1.136 153 D HN 0.547 nan 8.370 nan 0.000 0.469 154 H N 3.460 122.553 119.070 0.038 0.000 4.829 154 H HA -0.366 4.190 4.556 -0.000 0.000 0.080 154 H C 1.580 176.932 175.328 0.039 0.000 0.582 154 H CA 2.004 58.070 56.048 0.029 0.000 1.075 154 H CB -1.679 28.089 29.762 0.009 0.000 0.466 154 H HN 0.701 nan 8.280 nan 0.000 0.746 155 A N -0.545 122.351 122.820 0.128 0.000 3.925 155 A HA -0.339 3.981 4.320 -0.000 0.000 0.247 155 A C 1.181 178.801 177.584 0.058 0.000 0.630 155 A CA 2.628 54.714 52.037 0.082 0.000 1.174 155 A CB -2.448 16.646 19.000 0.157 0.000 1.222 155 A HN 0.775 nan 8.150 nan 0.000 0.676 156 T N 0.281 114.885 114.554 0.083 0.000 2.830 156 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 156 T C 1.874 176.584 174.700 0.016 0.000 1.024 156 T CA 2.070 64.205 62.100 0.059 0.000 1.144 156 T CB 0.156 69.053 68.868 0.049 0.000 1.035 156 T HN 2.376 nan 8.240 nan 0.000 0.507 157 G N 3.120 111.929 108.800 0.015 0.000 2.168 157 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.263 157 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.263 157 G C 0.278 175.151 174.900 -0.046 0.000 0.977 157 G CA -0.097 44.995 45.100 -0.013 0.000 0.659 157 G HN 0.782 nan 8.290 nan 0.000 0.533 158 I N 0.739 121.270 120.570 -0.066 0.000 2.556 158 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 158 I C 0.398 176.463 176.117 -0.086 0.000 1.114 158 I CA -0.097 61.117 61.300 -0.143 0.000 1.418 158 I CB 1.206 39.029 38.000 -0.296 0.000 1.394 158 I HN -0.092 nan 8.210 nan 0.000 0.552 159 V N 7.411 127.259 119.914 -0.109 0.000 2.525 159 V HA 0.372 4.491 4.120 -0.000 0.000 0.299 159 V C -0.335 175.687 176.094 -0.120 0.000 1.034 159 V CA -0.618 61.631 62.300 -0.084 0.000 0.863 159 V CB 2.067 33.845 31.823 -0.076 0.000 0.999 159 V HN 0.376 nan 8.190 nan 0.000 0.423 160 V N 3.728 123.582 119.914 -0.099 0.000 2.444 160 V HA 0.688 4.808 4.120 -0.000 0.000 0.294 160 V C 0.806 176.811 176.094 -0.148 0.000 1.022 160 V CA -0.348 61.872 62.300 -0.133 0.000 0.850 160 V CB 1.812 33.583 31.823 -0.088 0.000 0.992 160 V HN 0.952 nan 8.190 nan 0.000 0.426 161 G N 2.076 110.679 108.800 -0.329 0.000 2.606 161 G HA2 0.242 4.202 3.960 -0.000 0.000 0.252 161 G HA3 0.242 4.202 3.960 -0.000 0.000 0.252 161 G C 0.718 175.609 174.900 -0.013 0.000 1.206 161 G CA 0.103 44.962 45.100 -0.401 0.000 0.861 161 G HN 0.899 nan 8.290 nan 0.000 0.561 162 E N -0.903 119.319 120.200 0.036 0.000 2.147 162 E HA -0.222 4.127 4.350 -0.000 0.000 0.199 162 E C 2.077 178.637 176.600 -0.067 0.000 1.005 162 E CA 1.879 58.108 56.400 -0.286 0.000 0.810 162 E CB -0.018 29.279 29.700 -0.672 0.000 0.736 162 E HN 0.523 nan 8.360 nan 0.000 0.460 163 T N -1.895 112.738 114.554 0.132 0.000 3.176 163 T HA 0.276 4.626 4.350 -0.000 0.000 0.263 163 T C 0.231 174.984 174.700 0.088 0.000 1.021 163 T CA -0.461 61.665 62.100 0.043 0.000 0.905 163 T CB 0.599 69.429 68.868 -0.064 0.000 1.057 163 T HN -0.122 nan 8.240 nan 0.000 0.558 164 S N 1.122 116.881 115.700 0.099 0.000 2.580 164 S HA 0.554 5.023 4.470 -0.000 0.000 0.274 164 S C -0.179 174.420 174.600 -0.003 0.000 1.329 164 S CA -0.569 57.654 58.200 0.039 0.000 1.036 164 S CB 1.253 64.436 63.200 -0.029 0.000 0.919 164 S HN 0.353 nan 8.310 nan 0.000 0.515 165 V N 3.822 123.727 119.914 -0.016 0.000 2.577 165 V HA 0.486 4.606 4.120 -0.000 0.000 0.303 165 V C -0.640 175.424 176.094 -0.050 0.000 1.042 165 V CA -0.475 61.806 62.300 -0.031 0.000 0.872 165 V CB 1.379 33.191 31.823 -0.018 0.000 0.998 165 V HN 0.742 nan 8.190 nan 0.000 0.423 166 I N 4.089 124.618 120.570 -0.069 0.000 2.439 166 I HA 0.440 4.610 4.170 -0.000 0.000 0.285 166 I C 0.492 176.557 176.117 -0.088 0.000 1.021 166 I CA -0.404 60.853 61.300 -0.071 0.000 1.091 166 I CB 1.804 39.770 38.000 -0.057 0.000 1.242 166 I HN 0.637 nan 8.210 nan 0.000 0.439 167 E N 4.309 124.452 120.200 -0.094 0.000 3.638 167 E HA 0.239 4.589 4.350 -0.000 0.000 0.289 167 E C -0.310 176.208 176.600 -0.136 0.000 1.464 167 E CA -0.772 55.558 56.400 -0.116 0.000 1.396 167 E CB 0.511 30.144 29.700 -0.111 0.000 1.303 167 E HN 0.452 nan 8.360 nan 0.000 0.785 168 N N 1.733 120.336 118.700 -0.161 0.000 2.482 168 N HA -0.011 4.729 4.740 -0.000 0.000 0.260 168 N C -0.484 174.977 175.510 -0.082 0.000 1.236 168 N CA 0.257 53.221 53.050 -0.144 0.000 0.938 168 N CB 0.259 38.647 38.487 -0.165 0.000 1.128 168 N HN 0.384 nan 8.380 nan 0.000 0.448 169 D N -1.203 119.189 120.400 -0.013 0.000 2.837 169 D HA -0.147 4.493 4.640 -0.000 0.000 0.230 169 D C -0.557 175.713 176.300 -0.049 0.000 1.152 169 D CA 0.572 54.569 54.000 -0.005 0.000 0.736 169 D CB -1.301 39.505 40.800 0.009 0.000 1.084 169 D HN 0.123 nan 8.370 nan 0.000 0.429 170 V N 0.175 120.062 119.914 -0.046 0.000 2.743 170 V HA 0.429 4.548 4.120 -0.000 0.000 0.301 170 V C 0.790 176.895 176.094 0.018 0.000 1.057 170 V CA -0.183 62.090 62.300 -0.046 0.000 1.006 170 V CB 2.080 33.874 31.823 -0.047 0.000 1.024 170 V HN 0.089 nan 8.190 nan 0.000 0.473 171 S N 4.073 119.777 115.700 0.007 0.000 2.502 171 S HA 0.730 5.199 4.470 -0.000 0.000 0.304 171 S C -0.694 173.903 174.600 -0.005 0.000 1.097 171 S CA -0.392 57.828 58.200 0.034 0.000 1.045 171 S CB 1.224 64.429 63.200 0.009 0.000 1.019 171 S HN 0.498 nan 8.310 nan 0.000 0.481 172 I N 3.287 123.847 120.570 -0.018 0.000 2.499 172 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 172 I C -0.763 175.231 176.117 -0.206 0.000 1.048 172 I CA -0.559 60.627 61.300 -0.189 0.000 1.062 172 I CB 1.524 39.243 38.000 -0.467 0.000 1.238 172 I HN 0.356 nan 8.210 nan 0.000 0.426 173 L N 4.758 125.896 121.223 -0.142 0.000 2.448 173 L HA 0.309 4.649 4.340 -0.000 0.000 0.258 173 L C 0.524 177.336 176.870 -0.097 0.000 1.104 173 L CA -0.688 54.109 54.840 -0.072 0.000 0.800 173 L CB 0.642 42.695 42.059 -0.009 0.000 1.241 173 L HN 0.583 nan 8.230 nan 0.000 0.472 174 Q N 0.934 120.728 119.800 -0.010 0.000 2.414 174 Q HA 0.005 4.345 4.340 -0.000 0.000 0.288 174 Q C 0.731 176.698 176.000 -0.055 0.000 1.086 174 Q CA 0.597 56.388 55.803 -0.021 0.000 0.943 174 Q CB -0.186 28.565 28.738 0.023 0.000 1.282 174 Q HN 0.870 nan 8.270 nan 0.000 0.438 175 G N 0.679 109.443 108.800 -0.059 0.000 2.175 175 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.265 175 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.265 175 G C 0.043 174.894 174.900 -0.082 0.000 0.979 175 G CA 0.249 45.312 45.100 -0.060 0.000 0.663 175 G HN 0.582 nan 8.290 nan 0.000 0.533 176 V N 1.046 120.886 119.914 -0.122 0.000 2.583 176 V HA 0.580 4.700 4.120 -0.000 0.000 0.287 176 V C 0.706 176.712 176.094 -0.146 0.000 1.051 176 V CA 0.545 62.760 62.300 -0.142 0.000 1.010 176 V CB 1.600 33.305 31.823 -0.196 0.000 0.988 176 V HN 0.291 nan 8.190 nan 0.000 0.478 177 T N 6.585 121.067 114.554 -0.121 0.000 2.841 177 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 177 T C -0.629 173.997 174.700 -0.124 0.000 1.000 177 T CA -0.367 61.661 62.100 -0.120 0.000 0.977 177 T CB 1.075 69.888 68.868 -0.092 0.000 0.979 177 T HN 0.373 nan 8.240 nan 0.000 0.446 178 L N 2.946 124.078 121.223 -0.151 0.000 2.343 178 L HA 0.805 5.145 4.340 -0.000 0.000 0.278 178 L C 0.608 177.333 176.870 -0.241 0.000 0.996 178 L CA -0.415 54.336 54.840 -0.147 0.000 0.831 178 L CB 1.408 43.386 42.059 -0.134 0.000 1.232 178 L HN 0.910 nan 8.230 nan 0.000 0.413 179 G N 1.707 110.395 108.800 -0.186 0.000 2.529 179 G HA2 0.572 4.532 3.960 -0.000 0.000 0.238 179 G HA3 0.572 4.532 3.960 -0.000 0.000 0.238 179 G C -1.203 173.837 174.900 0.233 0.000 1.207 179 G CA 0.024 44.941 45.100 -0.305 0.000 0.928 179 G HN 0.658 nan 8.290 nan 0.000 0.495 180 G N -0.611 108.389 108.800 0.333 0.000 2.489 180 G HA2 0.663 4.623 3.960 -0.000 0.000 0.327 180 G HA3 0.663 4.623 3.960 -0.000 0.000 0.327 180 G C 0.390 175.343 174.900 0.089 0.000 1.189 180 G CA 0.637 45.864 45.100 0.212 0.000 0.962 180 G HN 1.187 nan 8.290 nan 0.000 0.486 190 P HA 0.029 nan 4.420 nan 0.000 0.269 190 P C -0.581 176.723 177.300 0.006 0.000 1.205 190 P CA 0.271 63.382 63.100 0.019 0.000 0.780 190 P CB 0.597 32.287 31.700 -0.016 0.000 0.858 191 K N 1.160 121.553 120.400 -0.012 0.000 2.616 191 K HA 0.383 4.703 4.320 -0.000 0.000 0.241 191 K C -1.420 175.156 176.600 -0.040 0.000 0.961 191 K CA -0.402 55.871 56.287 -0.023 0.000 0.942 191 K CB 0.979 33.468 32.500 -0.017 0.000 1.153 191 K HN 0.037 nan 8.250 nan 0.000 0.452 192 V N 4.957 124.840 119.914 -0.053 0.000 2.318 192 V HA 0.383 4.503 4.120 -0.000 0.000 0.271 192 V C 0.437 176.476 176.094 -0.092 0.000 1.030 192 V CA -0.963 61.293 62.300 -0.073 0.000 0.844 192 V CB 0.635 32.414 31.823 -0.074 0.000 1.015 192 V HN 0.531 nan 8.190 nan 0.000 0.460 193 R N 2.776 123.212 120.500 -0.107 0.000 2.726 193 R HA 0.186 4.526 4.340 -0.000 0.000 0.272 193 R C 0.694 176.878 176.300 -0.193 0.000 1.097 193 R CA -0.460 55.564 56.100 -0.127 0.000 1.198 193 R CB 0.537 30.769 30.300 -0.113 0.000 1.114 193 R HN 0.971 nan 8.270 nan 0.000 0.550 194 E N -0.528 119.550 120.200 -0.204 0.000 2.481 194 E HA 0.058 4.407 4.350 -0.000 0.000 0.263 194 E C 0.560 176.818 176.600 -0.570 0.000 0.992 194 E CA 0.576 56.810 56.400 -0.276 0.000 0.938 194 E CB 0.119 29.714 29.700 -0.175 0.000 0.933 194 E HN 0.715 nan 8.360 nan 0.000 0.453 195 G N 1.752 110.245 108.800 -0.512 0.000 2.189 195 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.267 195 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.267 195 G C 0.507 175.110 174.900 -0.494 0.000 0.975 195 G CA 0.367 45.053 45.100 -0.692 0.000 0.644 195 G HN 0.485 nan 8.290 nan 0.000 0.537 196 V N 0.454 120.146 119.914 -0.370 0.000 3.950 196 V HA 0.788 4.908 4.120 -0.000 0.000 0.265 196 V C 0.940 176.955 176.094 -0.132 0.000 0.909 196 V CA 1.025 63.189 62.300 -0.226 0.000 0.910 196 V CB 1.114 32.832 31.823 -0.176 0.000 1.213 196 V HN 0.714 nan 8.190 nan 0.000 0.409 197 M N -0.309 119.233 119.600 -0.096 0.000 3.231 197 M HA 0.457 4.937 4.480 -0.000 0.000 0.282 197 M C -2.655 173.603 176.300 -0.070 0.000 1.126 197 M CA -0.428 54.831 55.300 -0.068 0.000 0.820 197 M CB 1.482 34.053 32.600 -0.048 0.000 1.624 197 M HN 0.432 nan 8.290 nan 0.000 0.535 198 I N 1.794 122.320 120.570 -0.073 0.000 2.576 198 I HA 0.446 4.616 4.170 -0.000 0.000 0.279 198 I C 0.594 176.668 176.117 -0.072 0.000 1.114 198 I CA -0.264 60.989 61.300 -0.078 0.000 1.076 198 I CB 1.655 39.593 38.000 -0.103 0.000 1.212 198 I HN 0.768 nan 8.210 nan 0.000 0.472 199 G N 3.758 112.529 108.800 -0.049 0.000 2.670 199 G HA2 0.348 4.308 3.960 -0.000 0.000 0.233 199 G HA3 0.348 4.308 3.960 -0.000 0.000 0.233 199 G C 0.477 175.351 174.900 -0.044 0.000 1.251 199 G CA -0.039 45.039 45.100 -0.036 0.000 0.849 199 G HN 0.867 nan 8.290 nan 0.000 0.588 200 A N 0.018 122.820 122.820 -0.030 0.000 2.567 200 A HA 0.506 4.826 4.320 -0.000 0.000 0.240 200 A C 1.789 179.350 177.584 -0.038 0.000 1.053 200 A CA 1.332 53.349 52.037 -0.032 0.000 0.755 200 A CB -0.445 18.547 19.000 -0.014 0.000 0.978 200 A HN 2.697 nan 8.150 nan 0.000 0.507 201 G N 0.821 109.593 108.800 -0.047 0.000 2.184 201 G HA2 0.100 4.059 3.960 -0.000 0.000 0.264 201 G HA3 0.100 4.059 3.960 -0.000 0.000 0.264 201 G C 0.647 175.520 174.900 -0.045 0.000 0.975 201 G CA 0.681 45.755 45.100 -0.043 0.000 0.642 201 G HN 2.246 nan 8.290 nan 0.000 0.536 202 A N -0.098 122.691 122.820 -0.051 0.000 2.407 202 A HA 0.630 4.950 4.320 -0.000 0.000 0.248 202 A C 0.400 177.950 177.584 -0.058 0.000 1.082 202 A CA 0.268 52.275 52.037 -0.049 0.000 0.785 202 A CB 0.486 19.456 19.000 -0.050 0.000 1.020 202 A HN 0.241 nan 8.150 nan 0.000 0.489 203 K N 2.397 122.768 120.400 -0.048 0.000 2.535 203 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 203 K C -1.315 175.259 176.600 -0.043 0.000 0.953 203 K CA 0.040 56.298 56.287 -0.050 0.000 0.863 203 K CB 1.511 33.987 32.500 -0.039 0.000 1.111 203 K HN 0.618 nan 8.250 nan 0.000 0.431 204 I N 5.014 125.554 120.570 -0.050 0.000 2.328 204 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 204 I C -0.222 175.879 176.117 -0.026 0.000 1.012 204 I CA -0.737 60.540 61.300 -0.038 0.000 1.195 204 I CB 0.534 38.506 38.000 -0.046 0.000 1.350 204 I HN 0.243 nan 8.210 nan 0.000 0.464 205 L N 6.050 127.267 121.223 -0.009 0.000 2.346 205 L HA 0.944 5.284 4.340 -0.000 0.000 0.276 205 L C 0.356 177.241 176.870 0.025 0.000 1.006 205 L CA -0.700 54.148 54.840 0.015 0.000 0.817 205 L CB 1.774 43.839 42.059 0.011 0.000 1.272 205 L HN 0.830 nan 8.230 nan 0.000 0.421 206 G N 1.846 110.677 108.800 0.051 0.000 2.587 206 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 206 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 206 G C -0.898 174.018 174.900 0.027 0.000 1.236 206 G CA -0.876 44.243 45.100 0.031 0.000 0.820 206 G HN 0.767 nan 8.290 nan 0.000 0.645 207 N N 0.321 119.023 118.700 0.003 0.000 2.744 207 N HA 0.384 5.124 4.740 -0.000 0.000 0.290 207 N C 0.560 176.069 175.510 -0.002 0.000 1.206 207 N CA 0.459 53.506 53.050 -0.005 0.000 1.119 207 N CB -0.789 37.684 38.487 -0.023 0.000 1.449 207 N HN 0.857 nan 8.380 nan 0.000 0.514 208 I N -2.507 118.064 120.570 0.002 0.000 2.892 208 I HA 0.601 4.771 4.170 -0.000 0.000 0.306 208 I C -0.428 175.684 176.117 -0.008 0.000 1.078 208 I CA -1.046 60.252 61.300 -0.003 0.000 1.032 208 I CB 2.121 40.119 38.000 -0.003 0.000 1.229 208 I HN -0.031 nan 8.210 nan 0.000 0.435 209 E N 2.576 122.770 120.200 -0.011 0.000 2.166 209 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 209 E C -1.322 175.262 176.600 -0.026 0.000 0.941 209 E CA -0.797 55.591 56.400 -0.019 0.000 0.784 209 E CB 2.856 32.547 29.700 -0.016 0.000 1.115 209 E HN 0.440 nan 8.360 nan 0.000 0.399 210 V N 2.957 122.847 119.914 -0.039 0.000 2.328 210 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 210 V C 0.809 176.861 176.094 -0.071 0.000 1.021 210 V CA -0.718 61.551 62.300 -0.051 0.000 0.838 210 V CB 1.178 32.966 31.823 -0.059 0.000 0.999 210 V HN 0.772 nan 8.190 nan 0.000 0.447 211 G N 4.289 113.049 108.800 -0.067 0.000 2.690 211 G HA2 0.146 4.105 3.960 -0.000 0.000 0.239 211 G HA3 0.146 4.105 3.960 -0.000 0.000 0.239 211 G C 0.083 174.886 174.900 -0.162 0.000 1.233 211 G CA -0.552 44.494 45.100 -0.089 0.000 0.847 211 G HN 0.699 nan 8.290 nan 0.000 0.588 212 K N 0.093 120.381 120.400 -0.187 0.000 2.485 212 K HA 0.000 4.320 4.320 -0.000 0.000 0.277 212 K C -0.375 175.986 176.600 -0.398 0.000 0.990 212 K CA 0.154 56.260 56.287 -0.302 0.000 0.994 212 K CB 0.262 32.690 32.500 -0.119 0.000 0.906 212 K HN 0.555 nan 8.250 nan 0.000 0.488 213 Y N -1.892 118.208 120.300 -0.333 0.000 4.236 213 Y HA -0.331 4.218 4.550 -0.000 0.000 0.220 213 Y C 0.643 176.413 175.900 -0.217 0.000 1.115 213 Y CA 0.501 58.424 58.100 -0.295 0.000 1.811 213 Y CB -2.261 35.951 38.460 -0.412 0.000 1.581 213 Y HN 0.730 nan 8.280 nan 0.000 0.643 214 A N 0.485 123.226 122.820 -0.131 0.000 2.313 214 A HA 0.661 4.981 4.320 -0.000 0.000 0.261 214 A C 0.403 177.969 177.584 -0.031 0.000 1.090 214 A CA -0.432 51.572 52.037 -0.055 0.000 0.807 214 A CB 0.625 19.586 19.000 -0.066 0.000 1.055 214 A HN 0.310 nan 8.150 nan 0.000 0.492 215 K N 0.715 121.112 120.400 -0.004 0.000 2.397 215 K HA 0.498 4.818 4.320 -0.000 0.000 0.253 215 K C -1.461 175.133 176.600 -0.010 0.000 0.932 215 K CA -0.562 55.724 56.287 -0.003 0.000 0.795 215 K CB 1.801 34.313 32.500 0.020 0.000 1.159 215 K HN 0.452 nan 8.250 nan 0.000 0.424 216 I N 2.204 122.762 120.570 -0.021 0.000 2.354 216 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 216 I C 0.887 176.992 176.117 -0.019 0.000 0.989 216 I CA -0.558 60.728 61.300 -0.023 0.000 1.188 216 I CB 1.076 39.054 38.000 -0.036 0.000 1.342 216 I HN 0.680 nan 8.210 nan 0.000 0.457 217 G N 4.163 112.955 108.800 -0.014 0.000 2.467 217 G HA2 0.470 4.430 3.960 -0.000 0.000 0.257 217 G HA3 0.470 4.430 3.960 -0.000 0.000 0.257 217 G C 0.177 175.066 174.900 -0.017 0.000 1.227 217 G CA -0.404 44.689 45.100 -0.012 0.000 0.835 217 G HN 0.843 nan 8.290 nan 0.000 0.556 218 A N 1.859 124.670 122.820 -0.015 0.000 2.587 218 A HA 0.232 4.551 4.320 -0.000 0.000 0.235 218 A C 1.274 178.847 177.584 -0.020 0.000 1.044 218 A CA 0.629 52.655 52.037 -0.019 0.000 0.754 218 A CB -0.200 18.791 19.000 -0.015 0.000 0.968 218 A HN 1.165 nan 8.150 nan 0.000 0.509 219 N N -0.010 118.675 118.700 -0.024 0.000 2.732 219 N HA -0.153 4.586 4.740 -0.000 0.000 0.250 219 N C 0.138 175.635 175.510 -0.022 0.000 1.097 219 N CA 1.435 54.471 53.050 -0.023 0.000 0.812 219 N CB -1.800 36.675 38.487 -0.019 0.000 1.148 219 N HN 0.647 nan 8.380 nan 0.000 0.572 220 S N -0.376 115.310 115.700 -0.022 0.000 2.584 220 S HA 0.365 4.834 4.470 -0.000 0.000 0.270 220 S C 0.632 175.218 174.600 -0.022 0.000 1.346 220 S CA -0.285 57.903 58.200 -0.020 0.000 1.018 220 S CB 1.661 64.850 63.200 -0.020 0.000 0.899 220 S HN 0.077 nan 8.310 nan 0.000 0.542 221 V N 3.411 123.314 119.914 -0.018 0.000 2.327 221 V HA 0.219 4.339 4.120 -0.000 0.000 0.272 221 V C -0.521 175.564 176.094 -0.015 0.000 1.019 221 V CA -0.595 61.695 62.300 -0.018 0.000 0.814 221 V CB 1.193 33.008 31.823 -0.014 0.000 1.040 221 V HN 0.655 nan 8.190 nan 0.000 0.440 222 V N 6.671 126.574 119.914 -0.018 0.000 2.427 222 V HA 0.268 4.388 4.120 -0.000 0.000 0.268 222 V C 0.822 176.909 176.094 -0.011 0.000 1.046 222 V CA 0.232 62.523 62.300 -0.015 0.000 0.970 222 V CB 1.133 32.944 31.823 -0.020 0.000 1.001 222 V HN 0.732 nan 8.190 nan 0.000 0.476 223 L N 3.367 124.586 121.223 -0.007 0.000 2.749 223 L HA 0.384 4.724 4.340 -0.000 0.000 0.242 223 L C 0.510 177.378 176.870 -0.003 0.000 1.103 223 L CA 0.160 54.998 54.840 -0.004 0.000 0.906 223 L CB 0.264 42.321 42.059 -0.003 0.000 1.228 223 L HN 0.553 nan 8.230 nan 0.000 0.517 224 N N 0.007 118.705 118.700 -0.004 0.000 2.292 224 N HA 0.429 5.168 4.740 -0.000 0.000 0.303 224 N C -2.564 172.944 175.510 -0.004 0.000 1.140 224 N CA -1.409 51.640 53.050 -0.003 0.000 0.788 224 N CB 1.309 39.795 38.487 -0.001 0.000 1.361 224 N HN -0.282 nan 8.380 nan 0.000 0.489 225 P HA 0.034 nan 4.420 nan 0.000 0.267 225 P C -0.653 176.645 177.300 -0.004 0.000 1.201 225 P CA -0.011 63.086 63.100 -0.005 0.000 0.775 225 P CB 0.625 32.324 31.700 -0.003 0.000 0.854 226 V N 4.208 124.117 119.914 -0.009 0.000 2.487 226 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 226 V C -2.188 173.904 176.094 -0.004 0.000 1.028 226 V CA -1.942 60.354 62.300 -0.006 0.000 0.860 226 V CB 1.689 33.503 31.823 -0.015 0.000 0.991 226 V HN 0.510 nan 8.190 nan 0.000 0.427 227 P HA 0.189 nan 4.420 nan 0.000 0.272 227 P C -0.084 177.231 177.300 0.025 0.000 1.230 227 P CA -0.374 62.742 63.100 0.027 0.000 0.788 227 P CB 0.531 32.258 31.700 0.046 0.000 0.949 228 E N 0.723 120.944 120.200 0.035 0.000 2.467 228 E HA -0.122 4.228 4.350 -0.000 0.000 0.264 228 E C -0.063 176.601 176.600 0.108 0.000 1.020 228 E CA 0.523 56.910 56.400 -0.020 0.000 0.945 228 E CB -0.237 29.514 29.700 0.085 0.000 0.942 228 E HN 0.440 nan 8.360 nan 0.000 0.449 229 Y N -2.094 118.265 120.300 0.098 0.000 4.604 229 Y HA -0.346 4.204 4.550 -0.000 0.000 0.217 229 Y C 0.486 176.417 175.900 0.052 0.000 1.048 229 Y CA 0.467 58.619 58.100 0.088 0.000 1.873 229 Y CB -2.075 36.420 38.460 0.059 0.000 1.614 229 Y HN 0.516 nan 8.280 nan 0.000 0.610 230 A N -0.168 122.724 122.820 0.120 0.000 2.304 230 A HA 0.682 5.002 4.320 -0.000 0.000 0.271 230 A C 0.513 178.128 177.584 0.052 0.000 1.091 230 A CA 0.127 52.213 52.037 0.082 0.000 0.812 230 A CB 0.531 19.564 19.000 0.055 0.000 1.056 230 A HN 0.186 nan 8.150 nan 0.000 0.489 231 T N 1.594 116.173 114.554 0.043 0.000 2.821 231 T HA 0.565 4.915 4.350 -0.000 0.000 0.307 231 T C -0.098 174.611 174.700 0.016 0.000 1.034 231 T CA 0.177 62.293 62.100 0.028 0.000 0.953 231 T CB 0.816 69.701 68.868 0.029 0.000 0.968 231 T HN 0.988 nan 8.240 nan 0.000 0.462 232 A N 2.941 125.765 122.820 0.006 0.000 2.292 232 A HA 0.940 5.260 4.320 -0.000 0.000 0.319 232 A C -0.068 177.515 177.584 -0.003 0.000 1.206 232 A CA -0.655 51.383 52.037 0.001 0.000 0.835 232 A CB 0.630 19.628 19.000 -0.005 0.000 1.164 232 A HN 1.054 nan 8.150 nan 0.000 0.505 233 A N 1.212 124.031 122.820 -0.002 0.000 2.604 233 A HA 0.952 5.272 4.320 -0.000 0.000 0.295 233 A C -0.027 177.555 177.584 -0.004 0.000 1.067 233 A CA 0.113 52.148 52.037 -0.004 0.000 0.683 233 A CB 0.953 19.952 19.000 -0.002 0.000 1.281 233 A HN 2.864 nan 8.150 nan 0.000 0.407 234 G N -1.363 107.433 108.800 -0.007 0.000 2.440 234 G HA2 0.455 4.415 3.960 -0.000 0.000 0.684 234 G HA3 0.455 4.415 3.960 -0.000 0.000 0.684 234 G C -1.252 173.644 174.900 -0.008 0.000 1.309 234 G CA -0.206 44.890 45.100 -0.006 0.000 0.931 234 G HN 1.768 nan 8.290 nan 0.000 0.612 235 V N 2.776 122.686 119.914 -0.007 0.000 2.327 235 V HA 0.478 4.598 4.120 -0.000 0.000 0.272 235 V C -1.418 174.672 176.094 -0.006 0.000 1.019 235 V CA -0.877 61.418 62.300 -0.008 0.000 0.814 235 V CB 0.755 32.573 31.823 -0.009 0.000 1.040 235 V HN 0.807 nan 8.190 nan 0.000 0.440 236 P HA 0.536 nan 4.420 nan 0.000 0.274 236 P C -0.160 177.137 177.300 -0.006 0.000 1.256 236 P CA -0.371 62.725 63.100 -0.006 0.000 0.795 236 P CB 0.657 32.354 31.700 -0.005 0.000 1.038 237 A N 1.820 124.636 122.820 -0.007 0.000 2.462 237 A HA 0.402 4.722 4.320 -0.000 0.000 0.243 237 A C 0.181 177.763 177.584 -0.003 0.000 1.076 237 A CA -0.035 51.999 52.037 -0.006 0.000 0.773 237 A CB -0.111 18.883 19.000 -0.009 0.000 1.010 237 A HN 0.367 nan 8.150 nan 0.000 0.493 238 R N 1.584 122.083 120.500 -0.001 0.000 2.744 238 R HA 0.380 4.720 4.340 -0.000 0.000 0.279 238 R C -0.771 175.532 176.300 0.004 0.000 0.977 238 R CA -0.945 55.156 56.100 0.002 0.000 0.906 238 R CB 1.359 31.660 30.300 0.002 0.000 1.197 238 R HN 0.651 nan 8.270 nan 0.000 0.463 239 I N 3.630 124.204 120.570 0.007 0.000 2.598 239 I HA 0.042 4.212 4.170 -0.000 0.000 0.284 239 I C 1.003 177.127 176.117 0.012 0.000 1.140 239 I CA 0.264 61.571 61.300 0.012 0.000 1.420 239 I CB 0.176 38.185 38.000 0.015 0.000 1.387 239 I HN 0.332 nan 8.210 nan 0.000 0.553 240 V N 0.000 119.922 119.914 0.013 0.000 2.409 240 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 240 V CA 0.000 62.307 62.300 0.012 0.000 1.235 240 V CB 0.000 31.828 31.823 0.009 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556