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 3bjx_1_A DATA FIRST_RESID -14 DATA SEQUENCE HHHHHSSGLV PRGSHXTNPA YFPQLSQLDV SGEXESTYED IRLTLRVPWV DATA SEQUENCE AFGCRVLATF PGYLPLAWRR SAEALITRYA EQAADELRER SLLNIGPLPN DATA SEQUENCE LKERLYAAGF DDGEIEKVRR VLYAFNYGNP KYLLLITALS ESXQXRPVGG DATA SEQUENCE AEVSSELRAS IPKGHPKGXD PLLPLVDATK ASTEVQGLLK RVADLHYHHG DATA SEQUENCE PASDFQALAN WPKVLQIVTD EVLAPVARTE QYDAKSRELV TRARELVRGL DATA SEQUENCE PGSAGVQRSE LXSXLTPNEL AGLTGVLFXY QRFIADITIS IIHITECLDG DATA SEQUENCE AEAASKSPFP I 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 -14 H HA 0.000 nan 4.556 nan 0.000 0.296 -14 H C 0.000 175.140 175.328 -0.314 0.000 0.993 -14 H CA 0.000 55.944 56.048 -0.173 0.000 1.023 -14 H CB 0.000 29.675 29.762 -0.145 0.000 1.292 -13 H N 3.056 121.756 119.070 -0.616 0.000 2.499 -13 H HA 0.142 4.698 4.556 -0.000 0.000 0.340 -13 H C 0.107 174.884 175.328 -0.920 0.000 1.148 -13 H CA -0.397 55.336 56.048 -0.524 0.000 1.215 -13 H CB 1.870 31.436 29.762 -0.326 0.000 1.529 -13 H HN 0.737 nan 8.280 nan 0.000 0.510 -12 H N 0.074 118.928 119.070 -0.361 0.000 2.547 -12 H HA 0.031 4.587 4.556 -0.001 0.000 0.272 -12 H C -0.015 174.882 175.328 -0.718 0.000 0.971 -12 H CA 0.342 56.159 56.048 -0.385 0.000 1.245 -12 H CB 0.463 30.136 29.762 -0.148 0.000 1.440 -12 H HN 0.522 nan 8.280 nan 0.000 0.540 -11 H N 0.054 118.813 119.070 -0.519 0.000 2.690 -11 H HA 0.154 4.710 4.556 -0.001 0.000 0.289 -11 H C -0.578 174.399 175.328 -0.586 0.000 1.089 -11 H CA -0.198 55.494 56.048 -0.594 0.000 1.299 -11 H CB 0.061 29.234 29.762 -0.981 0.000 1.405 -11 H HN 0.368 nan 8.280 nan 0.000 0.463 -10 H N 1.242 120.259 119.070 -0.089 0.000 2.410 -10 H HA 0.199 4.755 4.556 -0.001 0.000 0.232 -10 H C 0.082 175.381 175.328 -0.048 0.000 1.535 -10 H CA -0.675 55.331 56.048 -0.068 0.000 1.310 -10 H CB 0.259 29.984 29.762 -0.063 0.000 1.518 -10 H HN 0.566 nan 8.280 nan 0.000 0.545 -9 S N 0.374 116.091 115.700 0.027 0.000 2.600 -9 S HA 0.197 4.666 4.470 -0.001 0.000 0.265 -9 S C 0.887 175.501 174.600 0.024 0.000 1.325 -9 S CA -0.785 57.428 58.200 0.021 0.000 1.002 -9 S CB 1.276 64.484 63.200 0.012 0.000 0.921 -9 S HN 0.564 nan 8.310 nan 0.000 0.554 -8 S N 0.589 116.298 115.700 0.015 0.000 2.640 -8 S HA 0.437 4.906 4.470 -0.001 0.000 0.262 -8 S C 1.385 175.987 174.600 0.003 0.000 1.232 -8 S CA -0.342 57.864 58.200 0.009 0.000 0.988 -8 S CB -0.297 62.907 63.200 0.006 0.000 1.034 -8 S HN 1.116 nan 8.310 nan 0.000 0.569 -7 G N -0.608 108.192 108.800 0.000 0.000 2.708 -7 G HA2 0.055 4.015 3.960 -0.001 0.000 0.210 -7 G HA3 0.055 4.015 3.960 -0.001 0.000 0.210 -7 G C 1.005 175.903 174.900 -0.003 0.000 1.141 -7 G CA 0.193 45.291 45.100 -0.003 0.000 0.788 -7 G HN 0.616 nan 8.290 nan 0.000 0.531 -6 L N 0.178 121.400 121.223 -0.001 0.000 2.395 -6 L HA 0.156 4.496 4.340 -0.001 0.000 0.218 -6 L C 1.020 177.889 176.870 -0.002 0.000 1.130 -6 L CA 0.024 54.864 54.840 -0.001 0.000 0.826 -6 L CB -0.345 41.714 42.059 0.000 0.000 0.941 -6 L HN 0.193 nan 8.230 nan 0.000 0.451 -5 V N -4.333 115.579 119.914 -0.002 0.000 2.960 -5 V HA 0.626 4.746 4.120 -0.001 0.000 0.315 -5 V C -2.589 173.500 176.094 -0.008 0.000 1.087 -5 V CA -2.485 59.813 62.300 -0.004 0.000 0.982 -5 V CB 1.210 33.033 31.823 -0.000 0.000 1.039 -5 V HN -0.161 nan 8.190 nan 0.000 0.437 -4 P HA 0.251 nan 4.420 nan 0.000 0.269 -4 P C -0.529 176.757 177.300 -0.025 0.000 1.209 -4 P CA -0.222 62.866 63.100 -0.020 0.000 0.776 -4 P CB 0.271 31.958 31.700 -0.022 0.000 0.876 -3 R N 1.808 122.284 120.500 -0.040 0.000 2.458 -3 R HA 0.296 4.636 4.340 -0.001 0.000 0.303 -3 R C 1.173 177.437 176.300 -0.061 0.000 1.013 -3 R CA 1.461 57.521 56.100 -0.066 0.000 1.026 -3 R CB -0.925 29.304 30.300 -0.119 0.000 0.948 -3 R HN 0.823 nan 8.270 nan 0.000 0.417 -2 G N 1.784 110.567 108.800 -0.027 0.000 2.201 -2 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.212 -2 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.212 -2 G C 0.951 175.731 174.900 -0.202 0.000 0.994 -2 G CA 0.230 45.271 45.100 -0.098 0.000 0.644 -2 G HN 0.604 nan 8.290 nan 0.000 0.508 -1 S N 0.970 116.624 115.700 -0.077 0.000 2.374 -1 S HA -0.105 4.365 4.470 -0.001 0.000 0.227 -1 S C 1.530 176.053 174.600 -0.129 0.000 1.037 -1 S CA 1.395 59.549 58.200 -0.077 0.000 1.024 -1 S CB -0.471 62.718 63.200 -0.019 0.000 0.861 -1 S HN 0.992 nan 8.310 nan 0.000 0.456 3 N N 3.947 122.673 118.700 0.042 0.000 2.420 3 N HA 0.292 5.032 4.740 -0.001 0.000 0.262 3 N C -1.361 174.230 175.510 0.134 0.000 1.144 3 N CA -1.771 51.331 53.050 0.088 0.000 0.952 3 N CB 1.740 40.291 38.487 0.107 0.000 1.081 3 N HN 0.174 nan 8.380 nan 0.000 0.480 4 P HA -0.015 nan 4.420 nan 0.000 0.230 4 P C 0.327 177.705 177.300 0.130 0.000 1.158 4 P CA 0.596 63.763 63.100 0.112 0.000 0.769 4 P CB 0.344 32.089 31.700 0.076 0.000 0.807 5 A N -1.838 121.060 122.820 0.130 0.000 2.308 5 A HA 0.085 4.405 4.320 -0.001 0.000 0.217 5 A C 0.493 178.183 177.584 0.176 0.000 1.216 5 A CA -0.200 51.908 52.037 0.119 0.000 0.864 5 A CB -0.713 18.335 19.000 0.081 0.000 0.902 5 A HN 0.147 nan 8.150 nan 0.000 0.499 6 Y N -0.685 119.678 120.300 0.104 0.000 2.323 6 Y HA 0.559 5.109 4.550 -0.001 0.000 0.331 6 Y C -1.054 175.005 175.900 0.265 0.000 1.092 6 Y CA -1.847 56.334 58.100 0.135 0.000 1.150 6 Y CB 0.601 39.111 38.460 0.083 0.000 1.200 6 Y HN 0.132 nan 8.280 nan 0.000 0.472 7 F N 7.971 127.504 119.950 -0.696 0.000 2.540 7 F HA 0.603 5.130 4.527 -0.001 0.000 0.317 7 F C -2.497 172.873 175.800 -0.717 0.000 1.104 7 F CA -3.086 54.673 58.000 -0.402 0.000 0.913 7 F CB 1.647 40.787 39.000 0.233 0.000 1.170 7 F HN 0.403 nan 8.300 nan 0.000 0.450 8 P HA 0.019 nan 4.420 nan 0.000 0.256 8 P C -1.578 175.653 177.300 -0.114 0.000 1.173 8 P CA 0.597 63.421 63.100 -0.460 0.000 0.768 8 P CB 0.122 31.518 31.700 -0.508 0.000 0.758 9 Q N 2.080 121.957 119.800 0.127 0.000 2.633 9 Q HA 0.571 4.911 4.340 -0.001 0.000 0.289 9 Q C -1.862 174.274 176.000 0.226 0.000 0.940 9 Q CA -1.262 54.680 55.803 0.232 0.000 0.785 9 Q CB 0.858 29.825 28.738 0.382 0.000 1.467 9 Q HN 0.116 nan 8.270 nan 0.000 0.401 10 L N 2.352 123.686 121.223 0.185 0.000 2.265 10 L HA 0.478 4.818 4.340 -0.001 0.000 0.289 10 L C -0.392 176.593 176.870 0.191 0.000 1.033 10 L CA 0.147 55.040 54.840 0.088 0.000 0.814 10 L CB 1.475 43.546 42.059 0.020 0.000 1.203 10 L HN 0.830 nan 8.230 nan 0.000 0.423 11 S N 3.493 119.262 115.700 0.116 0.000 2.614 11 S HA 0.232 4.701 4.470 -0.001 0.000 0.265 11 S C 0.770 175.504 174.600 0.223 0.000 1.303 11 S CA -0.329 57.979 58.200 0.181 0.000 1.000 11 S CB 0.730 64.003 63.200 0.122 0.000 0.935 11 S HN 0.738 nan 8.310 nan 0.000 0.551 12 Q N -0.090 119.877 119.800 0.278 0.000 2.226 12 Q HA -0.084 4.255 4.340 -0.001 0.000 0.204 12 Q C 1.784 177.868 176.000 0.139 0.000 0.975 12 Q CA 1.034 57.026 55.803 0.315 0.000 0.866 12 Q CB -0.443 28.440 28.738 0.242 0.000 0.915 12 Q HN 0.726 nan 8.270 nan 0.000 0.440 13 L N 1.021 122.295 121.223 0.086 0.000 2.068 13 L HA -0.096 4.243 4.340 -0.001 0.000 0.204 13 L C 1.467 178.343 176.870 0.010 0.000 1.076 13 L CA 1.655 56.520 54.840 0.041 0.000 0.753 13 L CB -0.102 41.978 42.059 0.035 0.000 0.910 13 L HN -0.003 nan 8.230 nan 0.000 0.439 14 D N -0.762 119.629 120.400 -0.015 0.000 2.219 14 D HA -0.061 4.578 4.640 -0.001 0.000 0.205 14 D C 0.835 177.094 176.300 -0.069 0.000 0.970 14 D CA 0.448 54.430 54.000 -0.031 0.000 0.851 14 D CB -0.190 40.522 40.800 -0.147 0.000 0.943 14 D HN 0.127 nan 8.370 nan 0.000 0.488 15 V N 0.755 120.569 119.914 -0.166 0.000 2.740 15 V HA 0.212 4.332 4.120 -0.001 0.000 0.303 15 V C 0.300 176.294 176.094 -0.167 0.000 1.054 15 V CA 0.250 62.379 62.300 -0.286 0.000 1.106 15 V CB 1.008 32.406 31.823 -0.709 0.000 0.957 15 V HN 0.291 nan 8.190 nan 0.000 0.486 16 S N 4.121 119.746 115.700 -0.125 0.000 2.685 16 S HA 0.934 5.404 4.470 -0.001 0.000 0.282 16 S C 0.206 174.765 174.600 -0.069 0.000 1.159 16 S CA -0.021 58.137 58.200 -0.070 0.000 0.833 16 S CB 1.359 64.548 63.200 -0.020 0.000 1.151 16 S HN 2.253 nan 8.310 nan 0.000 0.485 17 G N 1.570 110.344 108.800 -0.044 0.000 2.547 17 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.271 17 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.271 17 G C -0.039 174.844 174.900 -0.028 0.000 1.209 17 G CA 0.490 45.572 45.100 -0.030 0.000 0.959 17 G HN 1.487 nan 8.290 nan 0.000 0.563 21 S N 0.299 115.992 115.700 -0.011 0.000 2.355 21 S HA -0.113 4.357 4.470 -0.001 0.000 0.222 21 S C 1.721 176.357 174.600 0.059 0.000 1.031 21 S CA 1.853 60.071 58.200 0.030 0.000 0.993 21 S CB -0.277 62.943 63.200 0.033 0.000 0.859 21 S HN 0.355 nan 8.310 nan 0.000 0.453 22 T N 1.287 115.884 114.554 0.071 0.000 2.597 22 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 22 T C 1.447 176.141 174.700 -0.010 0.000 1.053 22 T CA 1.821 63.961 62.100 0.067 0.000 1.165 22 T CB -0.736 68.198 68.868 0.110 0.000 0.863 22 T HN 0.476 nan 8.240 nan 0.000 0.427 23 Y N 1.009 121.216 120.300 -0.156 0.000 2.069 23 Y HA -0.279 4.270 4.550 -0.001 0.000 0.278 23 Y C 2.888 178.694 175.900 -0.157 0.000 1.175 23 Y CA 1.487 59.487 58.100 -0.167 0.000 1.134 23 Y CB -0.202 38.207 38.460 -0.084 0.000 0.965 23 Y HN 0.261 nan 8.280 nan 0.000 0.498 24 E N 0.639 120.894 120.200 0.092 0.000 2.085 24 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 24 E C 1.623 178.216 176.600 -0.012 0.000 0.994 24 E CA 1.807 58.232 56.400 0.041 0.000 0.801 24 E CB -0.341 29.390 29.700 0.052 0.000 0.743 24 E HN 0.344 nan 8.360 nan 0.000 0.453 25 D N -0.458 119.935 120.400 -0.012 0.000 2.117 25 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 25 D C 1.908 178.155 176.300 -0.088 0.000 0.987 25 D CA 1.218 55.242 54.000 0.040 0.000 0.829 25 D CB -0.158 40.770 40.800 0.214 0.000 0.961 25 D HN 0.321 nan 8.370 nan 0.000 0.460 26 I N 0.169 120.424 120.570 -0.524 0.000 2.151 26 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 26 I C 2.552 178.418 176.117 -0.417 0.000 1.080 26 I CA 1.203 61.947 61.300 -0.927 0.000 1.339 26 I CB -0.162 37.208 38.000 -1.050 0.000 1.039 26 I HN 0.011 nan 8.210 nan 0.000 0.409 27 R N 0.280 120.637 120.500 -0.237 0.000 2.096 27 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 27 R C 2.271 178.538 176.300 -0.054 0.000 1.127 27 R CA 1.214 57.270 56.100 -0.072 0.000 0.968 27 R CB -0.347 29.988 30.300 0.058 0.000 0.861 27 R HN 0.356 nan 8.270 nan 0.000 0.440 28 L N -0.341 120.807 121.223 -0.126 0.000 2.179 28 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 28 L C 2.194 178.991 176.870 -0.121 0.000 1.096 28 L CA 1.093 55.791 54.840 -0.237 0.000 0.779 28 L CB -0.297 41.676 42.059 -0.144 0.000 0.922 28 L HN 0.163 nan 8.230 nan 0.000 0.443 29 T N -0.056 114.500 114.554 0.003 0.000 2.851 29 T HA -0.015 4.334 4.350 -0.001 0.000 0.262 29 T C 1.788 176.527 174.700 0.064 0.000 1.043 29 T CA 0.930 63.094 62.100 0.107 0.000 1.140 29 T CB -0.049 69.056 68.868 0.395 0.000 0.872 29 T HN 0.177 nan 8.240 nan 0.000 0.446 30 L N 0.430 121.648 121.223 -0.009 0.000 2.554 30 L HA 0.246 4.586 4.340 -0.001 0.000 0.226 30 L C 0.312 177.200 176.870 0.029 0.000 1.137 30 L CA 0.112 54.904 54.840 -0.080 0.000 0.863 30 L CB -0.369 41.487 42.059 -0.339 0.000 0.985 30 L HN 0.248 nan 8.230 nan 0.000 0.451 31 R N -0.075 120.443 120.500 0.030 0.000 3.209 31 R HA -0.119 4.221 4.340 -0.001 0.000 0.252 31 R C -0.753 175.709 176.300 0.270 0.000 0.958 31 R CA 0.515 56.686 56.100 0.119 0.000 0.651 31 R CB -2.333 28.030 30.300 0.106 0.000 1.142 31 R HN 0.295 nan 8.270 nan 0.000 0.441 32 V N -3.656 116.404 119.914 0.243 0.000 2.925 32 V HA 0.710 4.830 4.120 -0.001 0.000 0.311 32 V C -2.417 173.722 176.094 0.074 0.000 1.104 32 V CA -2.173 60.204 62.300 0.128 0.000 0.954 32 V CB 2.677 34.400 31.823 -0.168 0.000 1.022 32 V HN -0.024 nan 8.190 nan 0.000 0.427 33 P HA 0.288 nan 4.420 nan 0.000 0.263 33 P C -0.664 176.750 177.300 0.190 0.000 1.448 33 P CA 0.393 63.456 63.100 -0.060 0.000 0.983 33 P CB -0.437 31.170 31.700 -0.155 0.000 1.481 34 W N -1.616 119.631 121.300 -0.087 0.000 3.118 34 W HA 0.606 5.266 4.660 -0.000 0.000 0.328 34 W C -2.155 174.354 176.519 -0.017 0.000 1.239 34 W CA -1.275 56.042 57.345 -0.048 0.000 1.176 34 W CB 0.746 30.180 29.460 -0.043 0.000 1.433 34 W HN -0.449 nan 8.180 nan 0.000 0.562 35 V N 3.929 123.702 119.914 -0.235 0.000 2.407 35 V HA 0.571 4.691 4.120 -0.001 0.000 0.278 35 V C 0.840 176.622 176.094 -0.520 0.000 1.037 35 V CA -0.461 61.528 62.300 -0.518 0.000 0.900 35 V CB 0.438 31.832 31.823 -0.715 0.000 0.983 35 V HN 0.851 nan 8.190 nan 0.000 0.459 36 A N 4.555 126.774 122.820 -1.002 0.000 2.565 36 A HA 0.118 4.438 4.320 -0.001 0.000 0.237 36 A C 1.005 178.442 177.584 -0.245 0.000 1.053 36 A CA -0.024 51.559 52.037 -0.756 0.000 0.755 36 A CB -0.278 17.836 19.000 -1.476 0.000 0.980 36 A HN 0.829 nan 8.150 nan 0.000 0.506 37 F N 3.050 122.921 119.950 -0.133 0.000 2.085 37 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 37 F C 2.076 177.618 175.800 -0.430 0.000 1.096 37 F CA 2.300 60.216 58.000 -0.141 0.000 1.227 37 F CB -1.027 37.957 39.000 -0.027 0.000 0.983 37 F HN 0.571 nan 8.300 nan 0.000 0.482 38 G N -0.942 107.308 108.800 -0.916 0.000 2.422 38 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 38 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 38 G C 1.874 176.337 174.900 -0.729 0.000 1.146 38 G CA 1.117 45.204 45.100 -1.688 0.000 0.769 38 G HN 0.524 nan 8.290 nan 0.000 0.547 39 C N 0.257 119.277 119.300 -0.467 0.000 2.446 39 C HA 0.057 4.516 4.460 -0.001 0.000 0.277 39 C C 2.960 177.867 174.990 -0.137 0.000 1.275 39 C CA 0.602 59.461 59.018 -0.265 0.000 1.727 39 C CB -0.757 26.780 27.740 -0.337 0.000 2.010 39 C HN 0.466 nan 8.230 nan 0.000 0.486 40 R N 0.447 120.869 120.500 -0.130 0.000 2.120 40 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 40 R C 1.971 178.358 176.300 0.144 0.000 1.123 40 R CA 1.184 57.333 56.100 0.082 0.000 0.975 40 R CB -0.521 29.878 30.300 0.166 0.000 0.866 40 R HN 0.428 nan 8.270 nan 0.000 0.446 41 V N 1.513 121.461 119.914 0.057 0.000 2.453 41 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 41 V C 2.263 178.511 176.094 0.257 0.000 1.048 41 V CA 1.435 63.816 62.300 0.135 0.000 1.049 41 V CB -0.355 31.538 31.823 0.117 0.000 0.672 41 V HN 0.258 nan 8.190 nan 0.000 0.457 42 L N 0.312 121.671 121.223 0.226 0.000 2.141 42 L HA -0.073 4.266 4.340 -0.001 0.000 0.209 42 L C 2.675 179.812 176.870 0.444 0.000 1.094 42 L CA 1.230 56.312 54.840 0.402 0.000 0.763 42 L CB -0.775 41.439 42.059 0.259 0.000 0.908 42 L HN 0.350 nan 8.230 nan 0.000 0.437 43 A N 0.120 123.114 122.820 0.290 0.000 2.131 43 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 43 A C 2.297 180.001 177.584 0.201 0.000 1.158 43 A CA 2.058 54.252 52.037 0.261 0.000 0.665 43 A CB -0.839 18.346 19.000 0.309 0.000 0.795 43 A HN 0.535 nan 8.150 nan 0.000 0.460 44 T N -3.951 110.704 114.554 0.169 0.000 3.129 44 T HA 0.270 4.620 4.350 -0.001 0.000 0.251 44 T C 0.108 174.741 174.700 -0.112 0.000 1.117 44 T CA -0.227 61.875 62.100 0.003 0.000 1.034 44 T CB -0.550 68.258 68.868 -0.100 0.000 0.968 44 T HN 0.138 nan 8.240 nan 0.000 0.526 45 F N 2.649 122.661 119.950 0.102 0.000 2.405 45 F HA 0.461 4.988 4.527 -0.000 0.000 0.355 45 F C -2.333 173.539 175.800 0.120 0.000 1.121 45 F CA -2.891 55.165 58.000 0.093 0.000 1.112 45 F CB 0.906 39.952 39.000 0.078 0.000 1.126 45 F HN -0.077 nan 8.300 nan 0.000 0.481 46 P HA 0.116 nan 4.420 nan 0.000 0.262 46 P C 0.803 178.221 177.300 0.197 0.000 1.199 46 P CA 0.944 64.144 63.100 0.166 0.000 0.763 46 P CB 0.575 32.342 31.700 0.112 0.000 0.790 47 G N 2.457 111.358 108.800 0.169 0.000 2.267 47 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.257 47 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.257 47 G C 0.979 175.985 174.900 0.177 0.000 0.998 47 G CA 0.482 45.670 45.100 0.147 0.000 0.620 47 G HN 0.509 nan 8.290 nan 0.000 0.529 48 Y N 0.984 121.354 120.300 0.116 0.000 2.070 48 Y HA 0.134 4.684 4.550 -0.001 0.000 0.279 48 Y C 2.679 178.638 175.900 0.098 0.000 1.134 48 Y CA 2.545 60.701 58.100 0.093 0.000 1.113 48 Y CB -0.633 37.875 38.460 0.080 0.000 0.981 48 Y HN 0.381 nan 8.280 nan 0.000 0.487 49 L N 0.726 121.912 121.223 -0.061 0.000 2.056 49 L HA -0.006 4.334 4.340 -0.001 0.000 0.207 49 L C -0.907 175.938 176.870 -0.041 0.000 1.078 49 L CA 1.703 56.456 54.840 -0.144 0.000 0.749 49 L CB -1.648 40.458 42.059 0.080 0.000 0.901 49 L HN 0.082 nan 8.230 nan 0.000 0.433 50 P HA -0.189 nan 4.420 nan 0.000 0.215 50 P C 1.886 179.214 177.300 0.046 0.000 1.153 50 P CA 1.420 64.569 63.100 0.082 0.000 0.853 50 P CB -0.085 31.656 31.700 0.069 0.000 0.788 51 L N -0.417 120.789 121.223 -0.029 0.000 1.988 51 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 51 L C 2.298 179.095 176.870 -0.121 0.000 1.071 51 L CA 2.131 56.937 54.840 -0.057 0.000 0.744 51 L CB -1.548 40.490 42.059 -0.034 0.000 0.893 51 L HN -0.120 nan 8.230 nan 0.000 0.433 52 A N -0.362 122.285 122.820 -0.288 0.000 1.903 52 A HA -0.326 3.993 4.320 -0.001 0.000 0.219 52 A C 2.326 179.850 177.584 -0.101 0.000 1.191 52 A CA 2.217 54.059 52.037 -0.325 0.000 0.638 52 A CB -1.720 16.783 19.000 -0.828 0.000 0.823 52 A HN 0.845 nan 8.150 nan 0.000 0.451 53 W N 0.623 121.802 121.300 -0.201 0.000 2.358 53 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 53 W C 2.318 178.785 176.519 -0.087 0.000 1.208 53 W CA 1.661 58.936 57.345 -0.117 0.000 1.274 53 W CB -0.256 29.154 29.460 -0.082 0.000 1.138 53 W HN 0.424 nan 8.180 nan 0.000 0.515 54 R N 0.701 121.075 120.500 -0.210 0.000 2.127 54 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 54 R C 2.091 178.209 176.300 -0.303 0.000 1.134 54 R CA 1.412 57.347 56.100 -0.274 0.000 0.975 54 R CB -0.217 30.024 30.300 -0.099 0.000 0.865 54 R HN 0.050 nan 8.270 nan 0.000 0.447 55 R N -0.743 119.612 120.500 -0.243 0.000 2.280 55 R HA 0.130 4.470 4.340 -0.001 0.000 0.195 55 R C 1.354 177.514 176.300 -0.233 0.000 0.935 55 R CA 0.586 56.569 56.100 -0.194 0.000 1.033 55 R CB 0.508 30.735 30.300 -0.120 0.000 0.964 55 R HN 0.162 nan 8.270 nan 0.000 0.489 56 S N 0.418 115.916 115.700 -0.336 0.000 2.520 56 S HA 0.196 4.666 4.470 -0.001 0.000 0.219 56 S C 1.811 176.094 174.600 -0.528 0.000 1.028 56 S CA 0.289 58.294 58.200 -0.325 0.000 0.921 56 S CB 0.793 63.880 63.200 -0.188 0.000 0.844 56 S HN 0.312 nan 8.310 nan 0.000 0.495 57 A N 2.446 124.726 122.820 -0.901 0.000 1.908 57 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 57 A C 1.925 179.220 177.584 -0.481 0.000 1.181 57 A CA 1.566 52.946 52.037 -1.096 0.000 0.627 57 A CB -0.530 17.702 19.000 -1.280 0.000 0.818 57 A HN 0.506 nan 8.150 nan 0.000 0.445 58 E N -0.454 119.541 120.200 -0.342 0.000 2.153 58 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 58 E C 2.182 178.689 176.600 -0.154 0.000 0.988 58 E CA 0.931 57.211 56.400 -0.199 0.000 0.811 58 E CB -0.237 29.365 29.700 -0.164 0.000 0.746 58 E HN 0.637 nan 8.360 nan 0.000 0.466 59 A N 0.650 123.367 122.820 -0.172 0.000 2.016 59 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 59 A C 1.949 179.484 177.584 -0.082 0.000 1.162 59 A CA 0.621 52.582 52.037 -0.125 0.000 0.662 59 A CB -0.179 18.740 19.000 -0.136 0.000 0.812 59 A HN 0.132 nan 8.150 nan 0.000 0.450 60 L N -0.262 120.898 121.223 -0.106 0.000 2.591 60 L HA 0.108 4.448 4.340 -0.001 0.000 0.228 60 L C 1.172 178.033 176.870 -0.015 0.000 1.133 60 L CA 0.272 55.087 54.840 -0.042 0.000 0.880 60 L CB -0.234 41.814 42.059 -0.018 0.000 1.033 60 L HN 0.541 nan 8.230 nan 0.000 0.450 61 I N -3.587 116.965 120.570 -0.031 0.000 3.976 61 I HA 0.118 4.288 4.170 -0.001 0.000 0.337 61 I C 1.126 177.248 176.117 0.008 0.000 1.359 61 I CA -0.296 61.002 61.300 -0.003 0.000 1.098 61 I CB -0.330 37.663 38.000 -0.012 0.000 1.027 61 I HN -0.011 nan 8.210 nan 0.000 0.394 62 T N -1.736 112.827 114.554 0.015 0.000 2.913 62 T HA 0.237 4.587 4.350 -0.001 0.000 0.297 62 T C 1.141 175.882 174.700 0.069 0.000 1.029 62 T CA -0.455 61.669 62.100 0.040 0.000 1.104 62 T CB 1.793 70.690 68.868 0.048 0.000 0.964 62 T HN 0.285 nan 8.240 nan 0.000 0.532 63 R N 1.338 121.878 120.500 0.066 0.000 2.117 63 R HA -0.191 4.149 4.340 -0.001 0.000 0.243 63 R C 1.926 178.271 176.300 0.075 0.000 1.143 63 R CA 2.041 58.177 56.100 0.060 0.000 0.968 63 R CB -1.584 28.744 30.300 0.047 0.000 0.863 63 R HN 0.896 nan 8.270 nan 0.000 0.444 64 Y N 0.050 120.344 120.300 -0.011 0.000 2.040 64 Y HA -0.317 4.232 4.550 -0.001 0.000 0.275 64 Y C 2.155 178.044 175.900 -0.018 0.000 1.171 64 Y CA 2.555 60.647 58.100 -0.014 0.000 1.123 64 Y CB -0.668 37.781 38.460 -0.018 0.000 0.963 64 Y HN 0.219 nan 8.280 nan 0.000 0.493 65 A N -0.324 122.668 122.820 0.287 0.000 1.940 65 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 65 A C 2.035 179.632 177.584 0.022 0.000 1.176 65 A CA 1.959 54.095 52.037 0.165 0.000 0.631 65 A CB -0.816 18.247 19.000 0.106 0.000 0.814 65 A HN 0.617 nan 8.150 nan 0.000 0.446 66 E N -0.653 119.554 120.200 0.013 0.000 2.072 66 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 66 E C 2.156 178.731 176.600 -0.042 0.000 0.985 66 E CA 1.550 57.944 56.400 -0.010 0.000 0.801 66 E CB -0.235 29.486 29.700 0.036 0.000 0.750 66 E HN 0.526 nan 8.360 nan 0.000 0.452 67 Q N -0.081 119.676 119.800 -0.073 0.000 2.084 67 Q HA -0.006 4.334 4.340 -0.001 0.000 0.202 67 Q C 1.941 177.845 176.000 -0.160 0.000 0.978 67 Q CA 1.842 57.574 55.803 -0.117 0.000 0.844 67 Q CB -0.606 28.036 28.738 -0.159 0.000 0.898 67 Q HN 0.356 nan 8.270 nan 0.000 0.426 68 A N 0.055 122.743 122.820 -0.220 0.000 1.883 68 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 68 A C 2.236 179.765 177.584 -0.092 0.000 1.186 68 A CA 2.031 53.958 52.037 -0.184 0.000 0.624 68 A CB -1.116 17.794 19.000 -0.151 0.000 0.822 68 A HN 0.455 nan 8.150 nan 0.000 0.444 69 A N -0.290 122.483 122.820 -0.078 0.000 1.930 69 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 69 A C 1.744 179.287 177.584 -0.069 0.000 1.175 69 A CA 1.764 53.753 52.037 -0.079 0.000 0.627 69 A CB -0.545 18.376 19.000 -0.132 0.000 0.815 69 A HN 0.456 nan 8.150 nan 0.000 0.443 70 D N -0.344 120.019 120.400 -0.062 0.000 2.104 70 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 70 D C 1.883 178.160 176.300 -0.039 0.000 0.994 70 D CA 1.659 55.637 54.000 -0.037 0.000 0.830 70 D CB -0.371 40.414 40.800 -0.025 0.000 0.959 70 D HN 0.763 nan 8.370 nan 0.000 0.452 71 E N 0.434 120.601 120.200 -0.055 0.000 2.031 71 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 71 E C 2.349 178.927 176.600 -0.036 0.000 0.994 71 E CA 0.740 57.110 56.400 -0.050 0.000 0.800 71 E CB -0.229 29.430 29.700 -0.068 0.000 0.752 71 E HN 0.188 nan 8.360 nan 0.000 0.447 72 L N 0.518 121.720 121.223 -0.035 0.000 2.043 72 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 72 L C 3.026 179.889 176.870 -0.013 0.000 1.075 72 L CA 1.737 56.564 54.840 -0.020 0.000 0.752 72 L CB -0.545 41.507 42.059 -0.012 0.000 0.891 72 L HN 0.187 nan 8.230 nan 0.000 0.432 73 R N 0.101 120.593 120.500 -0.013 0.000 2.083 73 R HA -0.222 4.117 4.340 -0.001 0.000 0.237 73 R C 2.295 178.591 176.300 -0.007 0.000 1.137 73 R CA 1.828 57.926 56.100 -0.003 0.000 0.951 73 R CB -0.154 30.144 30.300 -0.003 0.000 0.851 73 R HN 0.380 nan 8.270 nan 0.000 0.434 74 E N 0.026 120.217 120.200 -0.015 0.000 2.047 74 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 74 E C 2.062 178.655 176.600 -0.012 0.000 0.987 74 E CA 1.048 57.438 56.400 -0.015 0.000 0.799 74 E CB 0.087 29.776 29.700 -0.020 0.000 0.752 74 E HN 0.333 nan 8.360 nan 0.000 0.449 75 R N 0.089 120.579 120.500 -0.016 0.000 2.193 75 R HA -0.056 4.284 4.340 -0.001 0.000 0.229 75 R C 2.317 178.606 176.300 -0.018 0.000 1.110 75 R CA 0.981 57.070 56.100 -0.017 0.000 0.988 75 R CB -0.076 30.211 30.300 -0.022 0.000 0.871 75 R HN 0.019 nan 8.270 nan 0.000 0.458 76 S N 0.971 116.663 115.700 -0.013 0.000 2.465 76 S HA -0.045 4.425 4.470 -0.001 0.000 0.241 76 S C 0.801 175.402 174.600 0.001 0.000 1.000 76 S CA 0.538 58.730 58.200 -0.013 0.000 0.964 76 S CB -0.140 63.063 63.200 0.005 0.000 0.763 76 S HN 0.213 nan 8.310 nan 0.000 0.512 77 L N 2.148 123.379 121.223 0.013 0.000 2.455 77 L HA 0.172 4.511 4.340 -0.001 0.000 0.272 77 L C -0.119 176.770 176.870 0.032 0.000 1.174 77 L CA -0.131 54.733 54.840 0.040 0.000 0.869 77 L CB 0.233 42.311 42.059 0.033 0.000 1.130 77 L HN 0.157 nan 8.230 nan 0.000 0.474 78 L N 3.570 124.830 121.223 0.062 0.000 2.292 78 L HA 0.204 4.544 4.340 -0.001 0.000 0.284 78 L C 0.396 177.298 176.870 0.054 0.000 1.065 78 L CA -0.302 54.558 54.840 0.033 0.000 0.806 78 L CB 0.818 42.868 42.059 -0.015 0.000 1.175 78 L HN 0.505 nan 8.230 nan 0.000 0.431 79 N N 3.284 122.001 118.700 0.029 0.000 2.739 79 N HA 0.249 4.988 4.740 -0.001 0.000 0.266 79 N C 0.292 175.823 175.510 0.035 0.000 1.168 79 N CA 0.230 53.299 53.050 0.031 0.000 1.055 79 N CB 0.239 38.737 38.487 0.017 0.000 1.393 79 N HN 0.536 nan 8.380 nan 0.000 0.514 80 I N 0.230 120.834 120.570 0.058 0.000 3.341 80 I HA 0.308 4.477 4.170 -0.001 0.000 0.243 80 I C 1.088 177.237 176.117 0.054 0.000 1.094 80 I CA 0.149 61.484 61.300 0.059 0.000 1.507 80 I CB -0.570 37.482 38.000 0.087 0.000 1.441 80 I HN 0.501 nan 8.210 nan 0.000 0.465 81 G N 2.931 111.770 108.800 0.065 0.000 3.087 81 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.680 81 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.680 81 G C -2.225 172.694 174.900 0.033 0.000 1.626 81 G CA -0.758 44.367 45.100 0.042 0.000 1.157 81 G HN 0.261 nan 8.290 nan 0.000 0.599 82 P HA 0.513 nan 4.420 nan 0.000 0.274 82 P C 0.165 177.479 177.300 0.022 0.000 1.256 82 P CA -0.428 62.683 63.100 0.019 0.000 0.795 82 P CB 0.708 32.414 31.700 0.011 0.000 1.038 83 L N 0.945 122.173 121.223 0.009 0.000 2.334 83 L HA 0.414 4.753 4.340 -0.001 0.000 0.272 83 L C -1.868 174.992 176.870 -0.017 0.000 1.020 83 L CA -2.287 52.552 54.840 -0.003 0.000 0.812 83 L CB 0.971 43.006 42.059 -0.039 0.000 1.264 83 L HN 0.315 nan 8.230 nan 0.000 0.439 84 P HA -0.057 nan 4.420 nan 0.000 0.262 84 P C -0.750 176.521 177.300 -0.048 0.000 1.182 84 P CA -0.033 63.050 63.100 -0.029 0.000 0.761 84 P CB 0.270 31.951 31.700 -0.030 0.000 0.795 85 N N 3.336 122.012 118.700 -0.040 0.000 2.466 85 N HA -0.028 4.711 4.740 -0.001 0.000 0.263 85 N C 0.934 176.397 175.510 -0.078 0.000 1.178 85 N CA -0.187 52.831 53.050 -0.054 0.000 0.983 85 N CB 0.093 38.559 38.487 -0.035 0.000 1.331 85 N HN 0.251 nan 8.380 nan 0.000 0.500 86 L N 4.786 125.948 121.223 -0.102 0.000 2.131 86 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 86 L C 2.265 179.023 176.870 -0.186 0.000 1.092 86 L CA 1.709 56.473 54.840 -0.126 0.000 0.759 86 L CB -0.508 41.474 42.059 -0.129 0.000 0.903 86 L HN 0.530 nan 8.230 nan 0.000 0.435 87 K N -0.755 119.506 120.400 -0.231 0.000 2.002 87 K HA -0.189 4.131 4.320 -0.001 0.000 0.209 87 K C 1.912 178.181 176.600 -0.552 0.000 1.048 87 K CA 1.529 57.573 56.287 -0.405 0.000 0.930 87 K CB -0.086 32.193 32.500 -0.368 0.000 0.714 87 K HN 0.247 nan 8.250 nan 0.000 0.438 88 E N 0.646 120.668 120.200 -0.296 0.000 2.118 88 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 88 E C 2.052 178.655 176.600 0.004 0.000 0.992 88 E CA 1.041 57.408 56.400 -0.055 0.000 0.804 88 E CB -0.197 29.534 29.700 0.052 0.000 0.741 88 E HN 0.220 nan 8.360 nan 0.000 0.458 89 R N 0.994 121.465 120.500 -0.049 0.000 2.081 89 R HA -0.060 4.280 4.340 -0.001 0.000 0.235 89 R C 2.352 178.666 176.300 0.023 0.000 1.131 89 R CA 1.096 57.191 56.100 -0.008 0.000 0.960 89 R CB -0.633 29.646 30.300 -0.034 0.000 0.856 89 R HN 0.182 nan 8.270 nan 0.000 0.436 90 L N -0.743 120.448 121.223 -0.053 0.000 2.156 90 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 90 L C 1.997 179.007 176.870 0.234 0.000 1.095 90 L CA 0.708 55.567 54.840 0.032 0.000 0.770 90 L CB -0.547 41.382 42.059 -0.218 0.000 0.914 90 L HN 0.161 nan 8.230 nan 0.000 0.439 91 Y N 0.484 120.839 120.300 0.092 0.000 2.081 91 Y HA -0.298 4.251 4.550 -0.001 0.000 0.280 91 Y C 2.713 178.652 175.900 0.064 0.000 1.163 91 Y CA 0.917 59.061 58.100 0.072 0.000 1.135 91 Y CB -1.248 37.231 38.460 0.031 0.000 0.970 91 Y HN 0.137 nan 8.280 nan 0.000 0.498 92 A N -0.249 122.709 122.820 0.230 0.000 2.024 92 A HA -0.054 4.266 4.320 -0.001 0.000 0.220 92 A C 2.327 179.979 177.584 0.113 0.000 1.164 92 A CA 1.720 53.837 52.037 0.133 0.000 0.643 92 A CB -1.031 18.027 19.000 0.098 0.000 0.806 92 A HN 0.375 nan 8.150 nan 0.000 0.451 93 A N -0.384 122.535 122.820 0.165 0.000 2.251 93 A HA 0.441 4.760 4.320 -0.001 0.000 0.209 93 A C 1.468 179.071 177.584 0.032 0.000 1.187 93 A CA 0.619 52.749 52.037 0.155 0.000 0.823 93 A CB -1.239 17.951 19.000 0.316 0.000 0.846 93 A HN 1.387 nan 8.150 nan 0.000 0.486 94 G N 0.477 109.328 108.800 0.085 0.000 2.939 94 G HA2 0.009 3.969 3.960 -0.001 0.000 0.321 94 G HA3 0.009 3.969 3.960 -0.001 0.000 0.321 94 G C 0.029 174.756 174.900 -0.289 0.000 0.238 94 G CA 0.361 45.484 45.100 0.038 0.000 1.216 94 G HN 0.829 nan 8.290 nan 0.000 0.236 95 F N -0.012 119.957 119.950 0.032 0.000 2.034 95 F HA -0.196 4.331 4.527 0.000 0.000 0.245 95 F C 0.848 176.717 175.800 0.115 0.000 1.038 95 F CA 0.827 58.844 58.000 0.028 0.000 0.899 95 F CB -1.661 37.319 39.000 -0.034 0.000 1.264 95 F HN 0.947 nan 8.300 nan 0.000 0.754 96 D N 0.344 120.881 120.400 0.229 0.000 2.487 96 D HA 0.441 5.081 4.640 -0.001 0.000 0.262 96 D C 0.708 177.129 176.300 0.202 0.000 1.130 96 D CA -0.562 53.555 54.000 0.195 0.000 1.038 96 D CB 0.706 41.554 40.800 0.081 0.000 1.142 96 D HN 0.194 nan 8.370 nan 0.000 0.575 97 D N -0.364 120.146 120.400 0.184 0.000 2.123 97 D HA -0.073 4.567 4.640 -0.001 0.000 0.196 97 D C 2.250 178.569 176.300 0.031 0.000 0.992 97 D CA 1.688 55.759 54.000 0.119 0.000 0.833 97 D CB -0.722 40.138 40.800 0.100 0.000 0.954 97 D HN 0.637 nan 8.370 nan 0.000 0.455 98 G N 0.314 109.133 108.800 0.032 0.000 2.432 98 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.219 98 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.219 98 G C 1.524 176.413 174.900 -0.018 0.000 1.135 98 G CA 0.580 45.685 45.100 0.008 0.000 0.767 98 G HN 0.308 nan 8.290 nan 0.000 0.550 99 E N -0.133 120.063 120.200 -0.007 0.000 2.086 99 E HA 0.079 4.429 4.350 -0.001 0.000 0.190 99 E C 2.462 178.898 176.600 -0.273 0.000 0.975 99 E CA 0.124 56.479 56.400 -0.076 0.000 0.813 99 E CB -0.061 29.704 29.700 0.109 0.000 0.768 99 E HN 0.421 nan 8.360 nan 0.000 0.457 100 I N 1.508 121.958 120.570 -0.201 0.000 2.335 100 I HA -0.268 3.902 4.170 -0.001 0.000 0.251 100 I C 2.453 178.399 176.117 -0.285 0.000 1.129 100 I CA 1.026 62.147 61.300 -0.297 0.000 1.402 100 I CB -0.112 37.752 38.000 -0.227 0.000 1.069 100 I HN 0.074 nan 8.210 nan 0.000 0.424 101 E N 1.331 121.411 120.200 -0.201 0.000 2.150 101 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 101 E C 2.023 178.506 176.600 -0.195 0.000 0.985 101 E CA 1.327 57.618 56.400 -0.183 0.000 0.814 101 E CB 0.070 29.705 29.700 -0.108 0.000 0.752 101 E HN 0.157 nan 8.360 nan 0.000 0.466 102 K N -0.065 120.204 120.400 -0.219 0.000 2.057 102 K HA -0.022 4.297 4.320 -0.001 0.000 0.206 102 K C 2.185 178.593 176.600 -0.320 0.000 1.050 102 K CA 1.000 57.173 56.287 -0.190 0.000 0.935 102 K CB -0.814 31.605 32.500 -0.135 0.000 0.715 102 K HN 0.115 nan 8.250 nan 0.000 0.439 103 V N 1.550 121.100 119.914 -0.606 0.000 2.237 103 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 103 V C 2.658 178.628 176.094 -0.208 0.000 1.046 103 V CA 1.974 63.984 62.300 -0.482 0.000 1.007 103 V CB -0.510 30.970 31.823 -0.570 0.000 0.638 103 V HN 0.341 nan 8.190 nan 0.000 0.445 104 R N 0.043 120.385 120.500 -0.264 0.000 2.140 104 R HA -0.255 4.084 4.340 -0.001 0.000 0.250 104 R C 2.495 178.595 176.300 -0.333 0.000 1.150 104 R CA 2.150 58.052 56.100 -0.330 0.000 0.966 104 R CB -0.272 29.762 30.300 -0.444 0.000 0.869 104 R HN 0.461 nan 8.270 nan 0.000 0.445 105 R N -0.373 120.013 120.500 -0.190 0.000 2.081 105 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 105 R C 2.352 178.730 176.300 0.129 0.000 1.131 105 R CA 1.672 57.754 56.100 -0.031 0.000 0.960 105 R CB -0.307 30.009 30.300 0.027 0.000 0.856 105 R HN 0.131 nan 8.270 nan 0.000 0.436 106 V N 1.593 121.597 119.914 0.150 0.000 2.270 106 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 106 V C 2.363 178.663 176.094 0.344 0.000 1.043 106 V CA 1.660 64.116 62.300 0.260 0.000 1.014 106 V CB -0.459 31.562 31.823 0.329 0.000 0.645 106 V HN 0.267 nan 8.190 nan 0.000 0.447 107 L N -1.375 119.998 121.223 0.250 0.000 2.043 107 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 107 L C 2.590 179.720 176.870 0.434 0.000 1.075 107 L CA 1.826 56.839 54.840 0.289 0.000 0.752 107 L CB -0.735 41.444 42.059 0.200 0.000 0.891 107 L HN 0.310 nan 8.230 nan 0.000 0.432 108 Y N -0.218 120.174 120.300 0.152 0.000 2.242 108 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 108 Y C 2.612 178.733 175.900 0.369 0.000 1.137 108 Y CA 0.509 58.705 58.100 0.160 0.000 1.181 108 Y CB -1.066 37.397 38.460 0.004 0.000 0.989 108 Y HN 0.113 nan 8.280 nan 0.000 0.527 109 A N -0.653 122.482 122.820 0.524 0.000 1.933 109 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 109 A C 2.010 179.726 177.584 0.220 0.000 1.175 109 A CA 1.530 53.785 52.037 0.363 0.000 0.628 109 A CB -1.134 17.877 19.000 0.018 0.000 0.814 109 A HN 0.354 nan 8.150 nan 0.000 0.444 110 F N 0.361 120.405 119.950 0.156 0.000 2.149 110 F HA -0.055 4.471 4.527 -0.000 0.000 0.294 110 F C 2.204 178.128 175.800 0.207 0.000 1.095 110 F CA 1.210 59.206 58.000 -0.007 0.000 1.276 110 F CB -0.460 38.390 39.000 -0.250 0.000 1.023 110 F HN 0.162 nan 8.300 nan 0.000 0.480 111 N N -0.365 118.549 118.700 0.356 0.000 2.132 111 N HA -0.284 4.455 4.740 -0.001 0.000 0.191 111 N C 1.734 177.403 175.510 0.266 0.000 1.015 111 N CA 1.575 54.769 53.050 0.240 0.000 0.864 111 N CB -0.920 37.634 38.487 0.112 0.000 1.006 111 N HN 0.350 nan 8.380 nan 0.000 0.430 112 Y N 0.625 121.078 120.300 0.255 0.000 2.184 112 Y HA 0.038 4.588 4.550 -0.001 0.000 0.290 112 Y C 2.316 178.369 175.900 0.255 0.000 1.129 112 Y CA 1.814 60.072 58.100 0.263 0.000 1.144 112 Y CB -0.577 38.135 38.460 0.420 0.000 0.995 112 Y HN 0.028 nan 8.280 nan 0.000 0.513 113 G N -0.585 108.440 108.800 0.374 0.000 2.603 113 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.214 113 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.214 113 G C 1.417 176.521 174.900 0.341 0.000 1.140 113 G CA 0.501 45.744 45.100 0.238 0.000 0.800 113 G HN 0.286 nan 8.290 nan 0.000 0.533 114 N N 1.282 120.289 118.700 0.513 0.000 2.058 114 N HA -0.062 4.677 4.740 -0.001 0.000 0.191 114 N C -0.209 175.465 175.510 0.273 0.000 1.037 114 N CA 1.372 54.712 53.050 0.484 0.000 0.848 114 N CB -0.873 37.843 38.487 0.381 0.000 1.021 114 N HN 0.217 nan 8.380 nan 0.000 0.422 115 P HA -0.121 nan 4.420 nan 0.000 0.218 115 P C 0.964 178.269 177.300 0.007 0.000 1.148 115 P CA 1.544 64.677 63.100 0.055 0.000 0.822 115 P CB 0.038 31.738 31.700 0.001 0.000 0.784 116 K N -0.937 119.414 120.400 -0.082 0.000 2.026 116 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 116 K C 2.382 178.902 176.600 -0.133 0.000 1.048 116 K CA 1.436 57.617 56.287 -0.177 0.000 0.929 116 K CB -0.739 31.547 32.500 -0.355 0.000 0.713 116 K HN 0.132 nan 8.250 nan 0.000 0.439 117 Y N 1.078 121.364 120.300 -0.024 0.000 2.274 117 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 117 Y C 2.141 178.065 175.900 0.039 0.000 1.145 117 Y CA 0.678 58.772 58.100 -0.010 0.000 1.203 117 Y CB -0.411 38.050 38.460 0.001 0.000 0.984 117 Y HN 0.010 nan 8.280 nan 0.000 0.533 118 L N -0.409 120.942 121.223 0.214 0.000 2.127 118 L HA -0.202 4.138 4.340 -0.001 0.000 0.211 118 L C 1.867 178.797 176.870 0.101 0.000 1.089 118 L CA 1.616 56.544 54.840 0.148 0.000 0.757 118 L CB -0.728 41.399 42.059 0.114 0.000 0.899 118 L HN 0.211 nan 8.230 nan 0.000 0.434 119 L N -1.922 119.345 121.223 0.074 0.000 2.023 119 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 119 L C 2.379 179.292 176.870 0.071 0.000 1.073 119 L CA 0.821 55.697 54.840 0.060 0.000 0.745 119 L CB -0.735 41.349 42.059 0.041 0.000 0.900 119 L HN 0.313 nan 8.230 nan 0.000 0.435 120 L N 0.202 121.474 121.223 0.082 0.000 1.963 120 L HA -0.279 4.061 4.340 -0.001 0.000 0.220 120 L C 2.426 179.368 176.870 0.121 0.000 1.076 120 L CA 2.036 56.946 54.840 0.117 0.000 0.772 120 L CB -0.648 41.510 42.059 0.165 0.000 0.892 120 L HN 0.080 nan 8.230 nan 0.000 0.435 121 I N -0.297 120.353 120.570 0.134 0.000 2.264 121 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 121 I C 2.418 178.592 176.117 0.095 0.000 1.111 121 I CA 1.843 63.213 61.300 0.117 0.000 1.382 121 I CB -2.034 36.042 38.000 0.126 0.000 1.060 121 I HN 0.372 nan 8.210 nan 0.000 0.418 122 T N 1.216 115.819 114.554 0.082 0.000 2.746 122 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 122 T C 2.087 176.820 174.700 0.055 0.000 1.039 122 T CA 1.478 63.613 62.100 0.058 0.000 1.142 122 T CB -0.368 68.528 68.868 0.047 0.000 0.866 122 T HN 0.441 nan 8.240 nan 0.000 0.444 123 A N 1.560 124.414 122.820 0.057 0.000 1.883 123 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 123 A C 2.339 179.956 177.584 0.056 0.000 1.186 123 A CA 1.236 53.298 52.037 0.043 0.000 0.624 123 A CB -0.904 18.113 19.000 0.028 0.000 0.822 123 A HN 0.472 nan 8.150 nan 0.000 0.444 124 L N -0.801 120.473 121.223 0.084 0.000 2.046 124 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 124 L C 2.921 179.855 176.870 0.105 0.000 1.077 124 L CA 1.695 56.610 54.840 0.126 0.000 0.747 124 L CB -0.613 41.554 42.059 0.180 0.000 0.896 124 L HN 0.533 nan 8.230 nan 0.000 0.432 125 S N -0.425 115.324 115.700 0.081 0.000 2.371 125 S HA -0.178 4.292 4.470 -0.001 0.000 0.224 125 S C 1.883 176.518 174.600 0.059 0.000 1.029 125 S CA 1.169 59.409 58.200 0.067 0.000 0.978 125 S CB 0.008 63.248 63.200 0.068 0.000 0.833 125 S HN 0.307 nan 8.310 nan 0.000 0.466 126 E N 1.917 122.148 120.200 0.052 0.000 2.077 126 E HA -0.033 4.316 4.350 -0.001 0.000 0.193 126 E C 1.281 177.902 176.600 0.036 0.000 0.989 126 E CA 1.022 57.447 56.400 0.042 0.000 0.800 126 E CB -0.354 29.367 29.700 0.034 0.000 0.746 126 E HN 0.684 nan 8.360 nan 0.000 0.452 132 P HA 0.163 nan 4.420 nan 0.000 0.271 132 P C -0.791 176.504 177.300 -0.007 0.000 1.216 132 P CA -0.236 62.861 63.100 -0.004 0.000 0.776 132 P CB 0.975 32.671 31.700 -0.008 0.000 0.881 133 V N 2.863 122.767 119.914 -0.016 0.000 2.409 133 V HA 0.595 4.715 4.120 -0.001 0.000 0.290 133 V C 0.775 176.840 176.094 -0.050 0.000 1.017 133 V CA 0.465 62.750 62.300 -0.024 0.000 0.841 133 V CB 0.619 32.433 31.823 -0.015 0.000 1.003 133 V HN 1.121 nan 8.190 nan 0.000 0.426 134 G N 3.881 112.639 108.800 -0.070 0.000 2.598 134 G HA2 0.291 4.251 3.960 -0.001 0.000 0.244 134 G HA3 0.291 4.251 3.960 -0.001 0.000 0.244 134 G C 0.858 175.705 174.900 -0.089 0.000 1.302 134 G CA 0.144 45.178 45.100 -0.109 0.000 0.903 134 G HN 2.320 nan 8.290 nan 0.000 0.575 135 G N -1.872 106.869 108.800 -0.099 0.000 2.141 135 G HA2 0.280 4.240 3.960 -0.001 0.000 0.242 135 G HA3 0.280 4.240 3.960 -0.001 0.000 0.242 135 G C 0.956 175.811 174.900 -0.074 0.000 0.982 135 G CA 1.178 46.233 45.100 -0.075 0.000 0.662 135 G HN 2.553 nan 8.290 nan 0.000 0.527 136 A N -0.309 122.450 122.820 -0.102 0.000 2.313 136 A HA 0.627 4.947 4.320 -0.001 0.000 0.261 136 A C 0.519 178.059 177.584 -0.073 0.000 1.090 136 A CA -0.133 51.852 52.037 -0.085 0.000 0.807 136 A CB 0.439 19.372 19.000 -0.111 0.000 1.055 136 A HN 0.238 nan 8.150 nan 0.000 0.492 137 E N 0.748 120.923 120.200 -0.042 0.000 2.052 137 E HA 0.422 4.772 4.350 -0.001 0.000 0.283 137 E C -1.227 175.366 176.600 -0.012 0.000 1.071 137 E CA 0.081 56.466 56.400 -0.026 0.000 0.851 137 E CB 0.972 30.665 29.700 -0.013 0.000 1.066 137 E HN 0.330 nan 8.360 nan 0.000 0.396 138 V N 2.649 122.554 119.914 -0.015 0.000 2.735 138 V HA 0.206 4.326 4.120 -0.001 0.000 0.310 138 V C 0.392 176.497 176.094 0.018 0.000 1.061 138 V CA -0.957 61.351 62.300 0.014 0.000 0.913 138 V CB 2.096 33.913 31.823 -0.010 0.000 1.005 138 V HN 0.722 nan 8.190 nan 0.000 0.428 139 S N 2.738 118.459 115.700 0.036 0.000 2.580 139 S HA 0.088 4.558 4.470 -0.001 0.000 0.266 139 S C 1.308 175.921 174.600 0.022 0.000 1.354 139 S CA 0.246 58.461 58.200 0.025 0.000 1.008 139 S CB 0.925 64.142 63.200 0.029 0.000 0.898 139 S HN 0.764 nan 8.310 nan 0.000 0.555 140 S N 1.504 117.212 115.700 0.013 0.000 2.383 140 S HA -0.150 4.320 4.470 -0.001 0.000 0.229 140 S C 1.615 176.225 174.600 0.017 0.000 1.030 140 S CA 1.687 59.893 58.200 0.010 0.000 1.002 140 S CB -0.662 62.541 63.200 0.005 0.000 0.829 140 S HN 0.846 nan 8.310 nan 0.000 0.467 141 E N 1.238 121.451 120.200 0.021 0.000 2.153 141 E HA 0.007 4.357 4.350 -0.001 0.000 0.194 141 E C 1.751 178.373 176.600 0.037 0.000 0.988 141 E CA 0.713 57.128 56.400 0.024 0.000 0.811 141 E CB -0.272 29.440 29.700 0.020 0.000 0.746 141 E HN 0.459 nan 8.360 nan 0.000 0.466 142 L N -0.384 120.873 121.223 0.056 0.000 2.477 142 L HA 0.134 4.473 4.340 -0.001 0.000 0.220 142 L C 2.155 179.082 176.870 0.094 0.000 1.106 142 L CA 0.215 55.113 54.840 0.097 0.000 0.851 142 L CB 0.062 42.218 42.059 0.162 0.000 0.994 142 L HN -0.025 nan 8.230 nan 0.000 0.462 143 R N 0.539 121.067 120.500 0.047 0.000 2.200 143 R HA 0.143 4.482 4.340 -0.001 0.000 0.208 143 R C 1.047 177.353 176.300 0.011 0.000 1.033 143 R CA 0.313 56.422 56.100 0.016 0.000 1.000 143 R CB 0.040 30.338 30.300 -0.004 0.000 0.906 143 R HN 0.223 nan 8.270 nan 0.000 0.462 144 A N 1.371 124.201 122.820 0.017 0.000 2.555 144 A HA 0.091 4.411 4.320 -0.001 0.000 0.233 144 A C 0.261 177.854 177.584 0.014 0.000 1.060 144 A CA 0.120 52.164 52.037 0.012 0.000 0.759 144 A CB 0.257 19.265 19.000 0.015 0.000 0.995 144 A HN 0.338 nan 8.150 nan 0.000 0.506 145 S N 1.355 117.058 115.700 0.006 0.000 2.654 145 S HA 0.693 5.162 4.470 -0.001 0.000 0.283 145 S C 0.191 174.799 174.600 0.013 0.000 1.180 145 S CA -0.491 57.713 58.200 0.006 0.000 1.021 145 S CB 1.009 64.204 63.200 -0.007 0.000 1.018 145 S HN 1.031 nan 8.310 nan 0.000 0.532 146 I N -1.505 119.076 120.570 0.019 0.000 2.664 146 I HA 0.573 4.743 4.170 -0.001 0.000 0.308 146 I C -2.475 173.651 176.117 0.015 0.000 0.984 146 I CA -2.666 58.649 61.300 0.026 0.000 1.213 146 I CB 0.755 38.782 38.000 0.046 0.000 1.379 146 I HN 0.370 nan 8.210 nan 0.000 0.501 147 P HA 0.127 nan 4.420 nan 0.000 0.268 147 P C -0.975 176.318 177.300 -0.012 0.000 1.204 147 P CA -0.103 62.996 63.100 -0.001 0.000 0.768 147 P CB 0.659 32.358 31.700 -0.003 0.000 0.842 148 K N 1.417 121.802 120.400 -0.024 0.000 2.295 148 K HA 0.498 4.818 4.320 -0.001 0.000 0.270 148 K C 0.815 177.358 176.600 -0.095 0.000 1.011 148 K CA 0.452 56.708 56.287 -0.051 0.000 0.953 148 K CB 0.379 32.856 32.500 -0.038 0.000 0.956 148 K HN 0.897 nan 8.250 nan 0.000 0.477 149 G N 1.140 109.824 108.800 -0.193 0.000 2.331 149 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.402 149 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.402 149 G C -1.724 172.939 174.900 -0.394 0.000 1.275 149 G CA -0.967 43.963 45.100 -0.284 0.000 1.003 149 G HN 0.710 nan 8.290 nan 0.000 0.500 150 H N 1.080 120.111 119.070 -0.065 0.000 2.495 150 H HA 0.613 5.168 4.556 -0.000 0.000 0.348 150 H C -1.712 173.536 175.328 -0.134 0.000 1.113 150 H CA -1.141 54.832 56.048 -0.124 0.000 1.195 150 H CB 1.657 31.343 29.762 -0.126 0.000 1.521 150 H HN 0.588 nan 8.280 nan 0.000 0.509 151 P HA 0.075 nan 4.420 nan 0.000 0.272 151 P C 0.874 178.154 177.300 -0.034 0.000 1.223 151 P CA -0.433 62.624 63.100 -0.071 0.000 0.784 151 P CB 0.830 32.456 31.700 -0.122 0.000 0.923 152 K N 1.902 122.322 120.400 0.034 0.000 2.089 152 K HA -0.095 4.225 4.320 -0.001 0.000 0.210 152 K C 1.449 178.093 176.600 0.073 0.000 1.048 152 K CA 1.860 58.178 56.287 0.051 0.000 0.926 152 K CB -1.464 31.072 32.500 0.060 0.000 0.714 152 K HN 0.800 nan 8.250 nan 0.000 0.448 156 P HA -0.038 nan 4.420 nan 0.000 0.219 156 P C 0.248 177.388 177.300 -0.266 0.000 1.146 156 P CA 0.607 63.517 63.100 -0.317 0.000 0.808 156 P CB 0.961 32.651 31.700 -0.018 0.000 0.779 157 L N -0.458 120.695 121.223 -0.115 0.000 2.555 157 L HA 0.388 4.728 4.340 -0.001 0.000 0.264 157 L C -0.900 175.966 176.870 -0.007 0.000 0.972 157 L CA -1.054 53.765 54.840 -0.034 0.000 0.876 157 L CB 1.318 43.386 42.059 0.014 0.000 1.216 157 L HN -0.224 nan 8.230 nan 0.000 0.415 158 L N 7.378 128.607 121.223 0.010 0.000 2.360 158 L HA 0.464 4.803 4.340 -0.001 0.000 0.276 158 L C -1.701 175.197 176.870 0.046 0.000 1.121 158 L CA -1.180 53.675 54.840 0.024 0.000 0.845 158 L CB 0.916 42.974 42.059 -0.002 0.000 1.143 158 L HN 0.507 nan 8.230 nan 0.000 0.452 159 P HA 0.171 nan 4.420 nan 0.000 0.276 159 P C -1.198 176.101 177.300 -0.001 0.000 1.253 159 P CA -0.013 63.091 63.100 0.007 0.000 0.766 159 P CB 0.500 32.182 31.700 -0.030 0.000 0.845 160 L N 3.363 124.599 121.223 0.022 0.000 2.317 160 L HA 0.386 4.726 4.340 -0.001 0.000 0.281 160 L C 0.459 177.327 176.870 -0.004 0.000 1.024 160 L CA -1.502 53.346 54.840 0.014 0.000 0.810 160 L CB 1.784 43.874 42.059 0.051 0.000 1.240 160 L HN 0.077 nan 8.230 nan 0.000 0.427 161 V N 1.685 121.584 119.914 -0.025 0.000 2.529 161 V HA -0.063 4.056 4.120 -0.001 0.000 0.292 161 V C 0.331 176.435 176.094 0.016 0.000 1.028 161 V CA 0.092 62.380 62.300 -0.019 0.000 1.074 161 V CB 0.734 32.538 31.823 -0.032 0.000 0.958 161 V HN 0.669 nan 8.190 nan 0.000 0.481 162 D N 4.433 124.852 120.400 0.031 0.000 2.339 162 D HA 0.252 4.891 4.640 -0.001 0.000 0.256 162 D C 0.926 177.265 176.300 0.066 0.000 1.214 162 D CA 0.322 54.361 54.000 0.065 0.000 0.877 162 D CB 1.778 42.615 40.800 0.061 0.000 1.111 162 D HN 0.594 nan 8.370 nan 0.000 0.478 163 A N 3.082 125.965 122.820 0.106 0.000 2.019 163 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 163 A C 2.005 179.636 177.584 0.079 0.000 1.164 163 A CA 1.939 54.038 52.037 0.102 0.000 0.644 163 A CB -0.574 18.518 19.000 0.154 0.000 0.805 163 A HN 0.679 nan 8.150 nan 0.000 0.449 164 T N -3.056 111.530 114.554 0.053 0.000 3.067 164 T HA 0.073 4.423 4.350 -0.001 0.000 0.261 164 T C 1.363 176.066 174.700 0.005 0.000 1.110 164 T CA 1.258 63.350 62.100 -0.013 0.000 1.113 164 T CB -0.152 68.629 68.868 -0.144 0.000 0.917 164 T HN 0.446 nan 8.240 nan 0.000 0.499 165 K N 1.020 121.431 120.400 0.018 0.000 2.397 165 K HA 0.572 4.892 4.320 -0.001 0.000 0.202 165 K C 0.416 177.023 176.600 0.011 0.000 1.022 165 K CA -0.279 56.016 56.287 0.013 0.000 1.141 165 K CB 0.643 33.150 32.500 0.012 0.000 0.857 165 K HN 0.453 nan 8.250 nan 0.000 0.514 166 A N 1.050 123.879 122.820 0.016 0.000 2.294 166 A HA 0.473 4.792 4.320 -0.001 0.000 0.330 166 A C 0.166 177.757 177.584 0.012 0.000 1.133 166 A CA -0.705 51.339 52.037 0.012 0.000 0.836 166 A CB 0.728 19.738 19.000 0.017 0.000 1.190 166 A HN 0.223 nan 8.150 nan 0.000 0.492 167 S N 0.567 116.271 115.700 0.008 0.000 2.584 167 S HA 0.151 4.621 4.470 -0.001 0.000 0.270 167 S C 1.149 175.755 174.600 0.010 0.000 1.346 167 S CA 0.439 58.644 58.200 0.008 0.000 1.018 167 S CB 0.355 63.558 63.200 0.006 0.000 0.899 167 S HN 0.692 nan 8.310 nan 0.000 0.542 168 T N 1.010 115.570 114.554 0.009 0.000 2.649 168 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 168 T C 1.659 176.364 174.700 0.008 0.000 1.036 168 T CA 2.084 64.190 62.100 0.009 0.000 1.157 168 T CB -0.650 68.223 68.868 0.007 0.000 0.861 168 T HN 0.830 nan 8.240 nan 0.000 0.445 169 E N 0.072 120.276 120.200 0.007 0.000 2.038 169 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 169 E C 2.267 178.870 176.600 0.005 0.000 1.000 169 E CA 1.495 57.899 56.400 0.006 0.000 0.803 169 E CB -0.102 29.604 29.700 0.010 0.000 0.750 169 E HN 0.324 nan 8.360 nan 0.000 0.448 170 V N 1.022 120.940 119.914 0.007 0.000 2.427 170 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 170 V C 2.394 178.493 176.094 0.008 0.000 1.051 170 V CA 1.882 64.186 62.300 0.007 0.000 1.048 170 V CB -0.546 31.280 31.823 0.005 0.000 0.666 170 V HN 0.295 nan 8.190 nan 0.000 0.456 171 Q N 0.251 120.059 119.800 0.014 0.000 2.050 171 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 171 Q C 2.450 178.458 176.000 0.013 0.000 0.980 171 Q CA 1.715 57.532 55.803 0.023 0.000 0.840 171 Q CB -0.619 28.137 28.738 0.030 0.000 0.898 171 Q HN 0.707 nan 8.270 nan 0.000 0.424 172 G N 1.030 109.833 108.800 0.004 0.000 2.476 172 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 172 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 172 G C 1.387 176.272 174.900 -0.025 0.000 1.164 172 G CA 0.770 45.865 45.100 -0.008 0.000 0.768 172 G HN 0.185 nan 8.290 nan 0.000 0.560 173 L N -0.276 120.931 121.223 -0.026 0.000 2.056 173 L HA 0.021 4.361 4.340 -0.001 0.000 0.207 173 L C 2.909 179.731 176.870 -0.079 0.000 1.078 173 L CA 0.557 55.367 54.840 -0.050 0.000 0.749 173 L CB -0.346 41.695 42.059 -0.031 0.000 0.901 173 L HN 0.187 nan 8.230 nan 0.000 0.433 174 L N -0.346 120.850 121.223 -0.045 0.000 2.109 174 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 174 L C 2.628 179.472 176.870 -0.043 0.000 1.086 174 L CA 0.871 55.686 54.840 -0.041 0.000 0.760 174 L CB -0.375 41.689 42.059 0.008 0.000 0.910 174 L HN 0.173 nan 8.230 nan 0.000 0.437 175 K N 0.948 121.335 120.400 -0.022 0.000 2.097 175 K HA -0.204 4.115 4.320 -0.001 0.000 0.205 175 K C 2.167 178.735 176.600 -0.053 0.000 1.050 175 K CA 1.331 57.611 56.287 -0.012 0.000 0.938 175 K CB -0.119 32.387 32.500 0.011 0.000 0.718 175 K HN 0.008 nan 8.250 nan 0.000 0.442 176 R N -0.017 120.434 120.500 -0.081 0.000 2.096 176 R HA -0.042 4.297 4.340 -0.001 0.000 0.235 176 R C 2.027 178.223 176.300 -0.172 0.000 1.127 176 R CA 1.619 57.648 56.100 -0.118 0.000 0.968 176 R CB -0.856 29.379 30.300 -0.107 0.000 0.861 176 R HN 0.141 nan 8.270 nan 0.000 0.440 177 V N 0.287 120.066 119.914 -0.225 0.000 2.591 177 V HA 0.035 4.155 4.120 -0.001 0.000 0.249 177 V C 2.027 178.022 176.094 -0.166 0.000 1.053 177 V CA 1.618 63.718 62.300 -0.335 0.000 1.068 177 V CB -0.233 31.125 31.823 -0.775 0.000 0.689 177 V HN 0.532 nan 8.190 nan 0.000 0.462 178 A N -0.175 122.587 122.820 -0.098 0.000 1.858 178 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 178 A C 1.962 179.532 177.584 -0.024 0.000 1.190 178 A CA 2.045 54.108 52.037 0.043 0.000 0.617 178 A CB -0.870 18.179 19.000 0.081 0.000 0.827 178 A HN 0.574 nan 8.150 nan 0.000 0.443 179 D N -0.396 119.946 120.400 -0.097 0.000 2.123 179 D HA -0.152 4.488 4.640 -0.001 0.000 0.196 179 D C 1.808 177.808 176.300 -0.500 0.000 0.992 179 D CA 1.219 55.082 54.000 -0.228 0.000 0.833 179 D CB -0.499 40.198 40.800 -0.172 0.000 0.954 179 D HN 0.315 nan 8.370 nan 0.000 0.455 180 L N 0.293 121.287 121.223 -0.382 0.000 2.089 180 L HA -0.223 4.116 4.340 -0.001 0.000 0.213 180 L C 1.588 178.086 176.870 -0.619 0.000 1.079 180 L CA 1.868 56.416 54.840 -0.487 0.000 0.758 180 L CB -0.301 41.529 42.059 -0.382 0.000 0.891 180 L HN 0.126 nan 8.230 nan 0.000 0.433 181 H N -2.769 115.984 119.070 -0.529 0.000 2.539 181 H HA 0.149 4.704 4.556 -0.001 0.000 0.269 181 H C -0.463 174.637 175.328 -0.381 0.000 0.980 181 H CA 0.054 55.753 56.048 -0.581 0.000 1.152 181 H CB -0.073 29.055 29.762 -1.057 0.000 1.407 181 H HN 0.211 nan 8.280 nan 0.000 0.564 182 Y N -0.071 120.165 120.300 -0.106 0.000 3.037 182 Y HA -0.325 4.225 4.550 -0.000 0.000 0.204 182 Y C -0.022 175.974 175.900 0.160 0.000 1.275 182 Y CA 0.328 58.440 58.100 0.020 0.000 1.066 182 Y CB -2.661 35.814 38.460 0.024 0.000 1.305 182 Y HN 0.519 nan 8.280 nan 0.000 0.499 183 H N -0.422 118.764 119.070 0.193 0.000 2.567 183 H HA 0.259 4.814 4.556 -0.001 0.000 0.345 183 H C 1.445 176.861 175.328 0.147 0.000 1.169 183 H CA -0.441 55.742 56.048 0.224 0.000 1.227 183 H CB 0.818 30.694 29.762 0.189 0.000 1.607 183 H HN 0.470 nan 8.280 nan 0.000 0.534 184 H N 0.575 119.741 119.070 0.161 0.000 2.529 184 H HA 0.182 4.737 4.556 -0.000 0.000 0.277 184 H C 0.518 175.842 175.328 -0.007 0.000 0.999 184 H CA 0.711 56.730 56.048 -0.047 0.000 1.256 184 H CB 0.455 29.961 29.762 -0.426 0.000 1.402 184 H HN 0.617 nan 8.280 nan 0.000 0.566 185 G N 0.711 109.279 108.800 -0.387 0.000 2.559 185 G HA2 0.358 4.318 3.960 -0.001 0.000 0.291 185 G HA3 0.358 4.318 3.960 -0.001 0.000 0.291 185 G C -3.288 171.668 174.900 0.093 0.000 1.424 185 G CA -1.265 43.786 45.100 -0.081 0.000 0.786 185 G HN -0.026 nan 8.290 nan 0.000 0.485 186 P HA 0.476 nan 4.420 nan 0.000 0.280 186 P C 0.117 177.469 177.300 0.087 0.000 1.244 186 P CA 0.047 63.240 63.100 0.156 0.000 0.784 186 P CB 1.516 33.258 31.700 0.071 0.000 0.913 187 A N 3.113 126.125 122.820 0.319 0.000 2.366 187 A HA 0.188 4.508 4.320 -0.001 0.000 0.249 187 A C 1.710 179.206 177.584 -0.147 0.000 1.084 187 A CA -0.007 52.155 52.037 0.209 0.000 0.794 187 A CB -0.485 18.460 19.000 -0.093 0.000 1.034 187 A HN 0.536 nan 8.150 nan 0.000 0.491 188 S N 0.676 116.312 115.700 -0.106 0.000 2.402 188 S HA -0.199 4.270 4.470 -0.001 0.000 0.233 188 S C 1.251 175.541 174.600 -0.517 0.000 1.030 188 S CA 2.140 60.238 58.200 -0.171 0.000 1.003 188 S CB -0.521 62.704 63.200 0.042 0.000 0.813 188 S HN 0.830 nan 8.310 nan 0.000 0.477 189 D N 0.846 120.647 120.400 -0.998 0.000 2.123 189 D HA -0.089 4.550 4.640 -0.001 0.000 0.196 189 D C 1.410 177.225 176.300 -0.810 0.000 0.992 189 D CA 1.134 54.192 54.000 -1.570 0.000 0.833 189 D CB -0.277 39.633 40.800 -1.484 0.000 0.954 189 D HN 0.379 nan 8.370 nan 0.000 0.455 190 F N 0.832 120.572 119.950 -0.349 0.000 2.234 190 F HA 0.042 4.569 4.527 -0.000 0.000 0.296 190 F C 2.373 178.082 175.800 -0.152 0.000 1.089 190 F CA 0.537 58.417 58.000 -0.199 0.000 1.343 190 F CB -0.897 38.015 39.000 -0.146 0.000 1.040 190 F HN -0.050 nan 8.300 nan 0.000 0.498 191 Q N -0.001 119.790 119.800 -0.015 0.000 2.181 191 Q HA -0.182 4.158 4.340 -0.001 0.000 0.205 191 Q C 2.381 178.355 176.000 -0.043 0.000 0.980 191 Q CA 1.592 57.376 55.803 -0.032 0.000 0.862 191 Q CB -0.406 28.301 28.738 -0.052 0.000 0.905 191 Q HN 0.436 nan 8.270 nan 0.000 0.429 192 A N 0.114 122.893 122.820 -0.069 0.000 1.975 192 A HA -0.002 4.318 4.320 -0.001 0.000 0.215 192 A C 1.915 179.500 177.584 0.002 0.000 1.170 192 A CA 0.522 52.547 52.037 -0.021 0.000 0.656 192 A CB -0.162 18.886 19.000 0.080 0.000 0.821 192 A HN 0.241 nan 8.150 nan 0.000 0.449 193 L N -0.758 120.500 121.223 0.059 0.000 2.270 193 L HA 0.007 4.347 4.340 -0.001 0.000 0.210 193 L C 2.782 179.739 176.870 0.146 0.000 1.104 193 L CA 0.681 55.646 54.840 0.208 0.000 0.804 193 L CB -0.304 41.868 42.059 0.188 0.000 0.937 193 L HN 0.367 nan 8.230 nan 0.000 0.450 194 A N 0.139 122.987 122.820 0.046 0.000 2.186 194 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 194 A C 1.930 179.457 177.584 -0.095 0.000 1.159 194 A CA 1.340 53.379 52.037 0.004 0.000 0.680 194 A CB -0.581 18.418 19.000 -0.001 0.000 0.787 194 A HN 0.452 nan 8.150 nan 0.000 0.467 195 N N -0.571 117.968 118.700 -0.269 0.000 2.205 195 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 195 N C -0.101 175.014 175.510 -0.659 0.000 1.015 195 N CA 0.934 53.620 53.050 -0.607 0.000 0.862 195 N CB -0.076 37.735 38.487 -1.127 0.000 0.986 195 N HN 0.724 nan 8.380 nan 0.000 0.429 196 W N 0.957 122.297 121.300 0.067 0.000 2.374 196 W HA 0.307 4.966 4.660 -0.001 0.000 0.302 196 W C -1.949 174.630 176.519 0.099 0.000 0.942 196 W CA -1.756 55.659 57.345 0.118 0.000 1.666 196 W CB 0.696 30.233 29.460 0.129 0.000 1.593 196 W HN -0.016 nan 8.180 nan 0.000 0.412 197 P HA -0.244 nan 4.420 nan 0.000 0.217 197 P C 1.788 179.182 177.300 0.158 0.000 1.148 197 P CA 2.160 65.340 63.100 0.133 0.000 0.834 197 P CB 0.327 32.078 31.700 0.085 0.000 0.783 198 K N -0.377 120.166 120.400 0.239 0.000 2.167 198 K HA -0.048 4.271 4.320 -0.001 0.000 0.203 198 K C 1.769 178.488 176.600 0.199 0.000 1.052 198 K CA 0.738 57.164 56.287 0.231 0.000 0.956 198 K CB -0.276 32.404 32.500 0.300 0.000 0.735 198 K HN -0.062 nan 8.250 nan 0.000 0.451 199 V N 1.796 121.819 119.914 0.183 0.000 2.295 199 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 199 V C 2.272 178.382 176.094 0.027 0.000 1.049 199 V CA 1.456 63.739 62.300 -0.027 0.000 1.024 199 V CB -0.391 31.354 31.823 -0.129 0.000 0.648 199 V HN 0.348 nan 8.190 nan 0.000 0.447 200 L N 0.033 121.308 121.223 0.085 0.000 2.046 200 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 200 L C 2.464 179.334 176.870 -0.000 0.000 1.077 200 L CA 2.349 57.221 54.840 0.053 0.000 0.747 200 L CB -0.860 41.235 42.059 0.061 0.000 0.896 200 L HN 0.445 nan 8.230 nan 0.000 0.432 201 Q N -0.408 119.403 119.800 0.019 0.000 2.030 201 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 201 Q C 2.259 178.253 176.000 -0.010 0.000 0.986 201 Q CA 2.666 58.468 55.803 -0.002 0.000 0.843 201 Q CB -0.291 28.462 28.738 0.024 0.000 0.904 201 Q HN 0.639 nan 8.270 nan 0.000 0.420 202 I N 0.543 121.118 120.570 0.009 0.000 2.163 202 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 202 I C 2.429 178.535 176.117 -0.019 0.000 1.085 202 I CA 1.396 62.695 61.300 -0.002 0.000 1.347 202 I CB -0.478 37.524 38.000 0.004 0.000 1.044 202 I HN 0.331 nan 8.210 nan 0.000 0.408 203 V N -2.341 117.561 119.914 -0.020 0.000 2.515 203 V HA -0.175 3.944 4.120 -0.001 0.000 0.250 203 V C 2.200 178.285 176.094 -0.015 0.000 1.058 203 V CA 2.080 64.377 62.300 -0.006 0.000 1.064 203 V CB -1.100 30.736 31.823 0.021 0.000 0.675 203 V HN 0.343 nan 8.190 nan 0.000 0.461 204 T N 0.847 115.365 114.554 -0.060 0.000 2.698 204 T HA -0.100 4.250 4.350 -0.001 0.000 0.260 204 T C 1.629 176.270 174.700 -0.099 0.000 1.044 204 T CA 1.981 64.010 62.100 -0.119 0.000 1.149 204 T CB -0.419 68.340 68.868 -0.181 0.000 0.864 204 T HN 0.554 nan 8.240 nan 0.000 0.419 205 D N 0.674 121.029 120.400 -0.075 0.000 2.289 205 D HA 0.028 4.667 4.640 -0.001 0.000 0.207 205 D C 1.977 178.247 176.300 -0.050 0.000 0.966 205 D CA 0.748 54.708 54.000 -0.067 0.000 0.868 205 D CB 0.055 40.824 40.800 -0.051 0.000 0.943 205 D HN 0.566 nan 8.370 nan 0.000 0.514 206 E N -0.491 119.688 120.200 -0.035 0.000 2.399 206 E HA 0.076 4.426 4.350 -0.001 0.000 0.205 206 E C 1.767 178.361 176.600 -0.009 0.000 0.906 206 E CA 0.095 56.483 56.400 -0.021 0.000 0.998 206 E CB 0.996 30.687 29.700 -0.014 0.000 1.002 206 E HN 0.003 nan 8.360 nan 0.000 0.501 207 V N 1.101 121.014 119.914 -0.002 0.000 2.521 207 V HA -0.015 4.104 4.120 -0.001 0.000 0.239 207 V C 2.046 178.183 176.094 0.072 0.000 1.053 207 V CA 0.774 63.098 62.300 0.039 0.000 1.073 207 V CB -0.082 31.758 31.823 0.029 0.000 0.746 207 V HN 0.157 nan 8.190 nan 0.000 0.476 208 L N 0.248 121.483 121.223 0.019 0.000 2.307 208 L HA 0.127 4.467 4.340 -0.001 0.000 0.211 208 L C 2.685 179.455 176.870 -0.166 0.000 1.099 208 L CA 0.987 55.804 54.840 -0.038 0.000 0.816 208 L CB -0.639 41.406 42.059 -0.024 0.000 0.952 208 L HN 0.344 nan 8.230 nan 0.000 0.455 209 A N 1.405 124.140 122.820 -0.142 0.000 1.908 209 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 209 A C 0.039 177.531 177.584 -0.154 0.000 1.181 209 A CA 1.696 53.631 52.037 -0.170 0.000 0.627 209 A CB -1.745 17.179 19.000 -0.126 0.000 0.818 209 A HN 0.332 nan 8.150 nan 0.000 0.445 210 P HA -0.003 nan 4.420 nan 0.000 0.241 210 P C 1.103 178.335 177.300 -0.114 0.000 1.191 210 P CA 1.606 64.654 63.100 -0.086 0.000 0.771 210 P CB 0.014 31.691 31.700 -0.038 0.000 0.929 211 V N -3.521 116.290 119.914 -0.172 0.000 3.013 211 V HA 0.477 4.597 4.120 -0.001 0.000 0.238 211 V C 1.232 177.077 176.094 -0.414 0.000 1.161 211 V CA 0.245 62.412 62.300 -0.221 0.000 1.170 211 V CB -1.315 30.349 31.823 -0.265 0.000 0.917 211 V HN 0.023 nan 8.190 nan 0.000 0.478 212 A N 1.724 124.154 122.820 -0.651 0.000 2.531 212 A HA 0.397 4.716 4.320 -0.001 0.000 0.236 212 A C 1.209 178.315 177.584 -0.797 0.000 1.062 212 A CA 0.538 51.846 52.037 -1.215 0.000 0.760 212 A CB -0.239 18.065 19.000 -1.160 0.000 0.995 212 A HN 0.582 nan 8.150 nan 0.000 0.501 213 R N -0.751 119.279 120.500 -0.783 0.000 3.946 213 R HA -0.171 4.168 4.340 -0.001 0.000 0.329 213 R C 0.598 176.863 176.300 -0.058 0.000 1.209 213 R CA 1.397 57.394 56.100 -0.171 0.000 0.909 213 R CB -3.044 27.230 30.300 -0.042 0.000 1.355 213 R HN 1.173 nan 8.270 nan 0.000 0.539 214 T N -3.356 111.157 114.554 -0.069 0.000 2.828 214 T HA 0.235 4.585 4.350 -0.001 0.000 0.290 214 T C 1.399 176.137 174.700 0.063 0.000 1.019 214 T CA -0.457 61.640 62.100 -0.004 0.000 1.031 214 T CB 1.704 70.559 68.868 -0.021 0.000 1.001 214 T HN 0.171 nan 8.240 nan 0.000 0.531 215 E N 0.135 120.357 120.200 0.037 0.000 2.065 215 E HA -0.290 4.059 4.350 -0.001 0.000 0.201 215 E C 2.214 178.843 176.600 0.048 0.000 1.016 215 E CA 1.793 58.216 56.400 0.038 0.000 0.818 215 E CB -0.122 29.589 29.700 0.019 0.000 0.749 215 E HN 0.845 nan 8.360 nan 0.000 0.453 216 Q N -0.553 119.273 119.800 0.044 0.000 2.124 216 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 216 Q C 1.947 177.977 176.000 0.050 0.000 0.977 216 Q CA 1.619 57.442 55.803 0.034 0.000 0.850 216 Q CB -0.189 28.562 28.738 0.022 0.000 0.901 216 Q HN 0.395 nan 8.270 nan 0.000 0.429 217 Y N 0.750 121.022 120.300 -0.048 0.000 2.163 217 Y HA -0.211 4.338 4.550 -0.000 0.000 0.288 217 Y C 1.647 177.535 175.900 -0.019 0.000 1.136 217 Y CA 1.860 59.931 58.100 -0.049 0.000 1.147 217 Y CB 0.017 38.433 38.460 -0.074 0.000 0.987 217 Y HN 0.201 nan 8.280 nan 0.000 0.509 218 D N 0.170 120.681 120.400 0.185 0.000 2.117 218 D HA -0.180 4.460 4.640 -0.001 0.000 0.197 218 D C 2.268 178.571 176.300 0.005 0.000 0.987 218 D CA 1.472 55.533 54.000 0.103 0.000 0.829 218 D CB -0.602 40.261 40.800 0.106 0.000 0.961 218 D HN 0.480 nan 8.370 nan 0.000 0.460 219 A N 0.661 123.483 122.820 0.003 0.000 1.933 219 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 219 A C 2.083 179.638 177.584 -0.048 0.000 1.175 219 A CA 1.978 54.005 52.037 -0.016 0.000 0.628 219 A CB -0.384 18.613 19.000 -0.006 0.000 0.814 219 A HN 0.099 nan 8.150 nan 0.000 0.444 220 K N 0.138 120.486 120.400 -0.086 0.000 2.057 220 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 220 K C 2.275 178.789 176.600 -0.143 0.000 1.050 220 K CA 1.738 57.953 56.287 -0.119 0.000 0.935 220 K CB -0.602 31.801 32.500 -0.162 0.000 0.715 220 K HN 0.328 nan 8.250 nan 0.000 0.439 221 S N -0.010 115.572 115.700 -0.198 0.000 2.359 221 S HA -0.138 4.332 4.470 -0.001 0.000 0.224 221 S C 2.037 176.595 174.600 -0.071 0.000 1.035 221 S CA 1.457 59.568 58.200 -0.149 0.000 1.018 221 S CB -0.244 62.867 63.200 -0.148 0.000 0.876 221 S HN 0.377 nan 8.310 nan 0.000 0.448 222 R N 0.788 121.258 120.500 -0.050 0.000 2.103 222 R HA -0.130 4.210 4.340 -0.001 0.000 0.242 222 R C 2.508 178.789 176.300 -0.032 0.000 1.142 222 R CA 1.894 57.975 56.100 -0.031 0.000 0.960 222 R CB -0.350 29.941 30.300 -0.015 0.000 0.858 222 R HN 0.675 nan 8.270 nan 0.000 0.439 223 E N 0.219 120.397 120.200 -0.037 0.000 2.077 223 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 223 E C 1.638 178.220 176.600 -0.029 0.000 0.989 223 E CA 1.046 57.428 56.400 -0.030 0.000 0.800 223 E CB 0.054 29.734 29.700 -0.033 0.000 0.746 223 E HN 0.131 nan 8.360 nan 0.000 0.452 224 L N 0.520 121.721 121.223 -0.038 0.000 2.027 224 L HA -0.155 4.185 4.340 -0.001 0.000 0.206 224 L C 2.529 179.388 176.870 -0.018 0.000 1.074 224 L CA 1.058 55.882 54.840 -0.027 0.000 0.745 224 L CB -0.764 41.276 42.059 -0.032 0.000 0.898 224 L HN 0.084 nan 8.230 nan 0.000 0.433 225 V N -0.805 119.093 119.914 -0.026 0.000 2.252 225 V HA -0.375 3.745 4.120 -0.001 0.000 0.249 225 V C 2.437 178.517 176.094 -0.022 0.000 1.056 225 V CA 2.389 64.670 62.300 -0.031 0.000 1.022 225 V CB -1.118 30.668 31.823 -0.061 0.000 0.641 225 V HN 0.512 nan 8.190 nan 0.000 0.445 226 T N -0.392 114.150 114.554 -0.019 0.000 2.674 226 T HA -0.238 4.112 4.350 -0.001 0.000 0.265 226 T C 2.088 176.788 174.700 -0.000 0.000 1.039 226 T CA 1.858 63.953 62.100 -0.008 0.000 1.150 226 T CB -0.317 68.547 68.868 -0.007 0.000 0.864 226 T HN 0.269 nan 8.240 nan 0.000 0.427 227 R N 1.917 122.415 120.500 -0.003 0.000 2.083 227 R HA 0.026 4.366 4.340 -0.001 0.000 0.237 227 R C 2.433 178.740 176.300 0.011 0.000 1.137 227 R CA 1.940 58.040 56.100 0.001 0.000 0.951 227 R CB -1.202 29.093 30.300 -0.008 0.000 0.851 227 R HN 0.360 nan 8.270 nan 0.000 0.434 228 A N 0.497 123.323 122.820 0.011 0.000 1.948 228 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 228 A C 2.277 179.881 177.584 0.033 0.000 1.177 228 A CA 1.843 53.894 52.037 0.024 0.000 0.636 228 A CB -0.651 18.364 19.000 0.025 0.000 0.815 228 A HN 0.451 nan 8.150 nan 0.000 0.449 229 R N -0.125 120.389 120.500 0.022 0.000 2.073 229 R HA -0.180 4.160 4.340 -0.001 0.000 0.234 229 R C 2.033 178.353 176.300 0.033 0.000 1.134 229 R CA 1.940 58.054 56.100 0.024 0.000 0.952 229 R CB -0.287 30.021 30.300 0.013 0.000 0.850 229 R HN 0.696 nan 8.270 nan 0.000 0.433 230 E N 0.326 120.546 120.200 0.034 0.000 2.072 230 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 230 E C 2.126 178.772 176.600 0.077 0.000 0.985 230 E CA 1.282 57.709 56.400 0.044 0.000 0.801 230 E CB -0.109 29.612 29.700 0.035 0.000 0.750 230 E HN 0.326 nan 8.360 nan 0.000 0.452 231 L N 0.965 122.240 121.223 0.086 0.000 2.079 231 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 231 L C 2.715 179.702 176.870 0.196 0.000 1.081 231 L CA 1.085 56.022 54.840 0.161 0.000 0.752 231 L CB -0.623 41.495 42.059 0.099 0.000 0.896 231 L HN 0.188 nan 8.230 nan 0.000 0.433 232 V N -2.480 117.495 119.914 0.102 0.000 2.667 232 V HA -0.141 3.979 4.120 -0.001 0.000 0.252 232 V C 2.581 178.681 176.094 0.010 0.000 1.065 232 V CA 1.060 63.394 62.300 0.056 0.000 1.083 232 V CB -0.563 31.282 31.823 0.038 0.000 0.692 232 V HN 0.350 nan 8.190 nan 0.000 0.468 233 R N 1.365 121.878 120.500 0.023 0.000 2.096 233 R HA -0.019 4.321 4.340 -0.001 0.000 0.235 233 R C 2.288 178.571 176.300 -0.029 0.000 1.127 233 R CA 1.572 57.672 56.100 0.000 0.000 0.968 233 R CB -1.097 29.213 30.300 0.017 0.000 0.861 233 R HN 0.648 nan 8.270 nan 0.000 0.440 234 G N 0.506 109.306 108.800 0.000 0.000 2.985 234 G HA2 0.078 4.038 3.960 -0.001 0.000 0.209 234 G HA3 0.078 4.038 3.960 -0.001 0.000 0.209 234 G C 0.641 175.285 174.900 -0.427 0.000 1.165 234 G CA -0.361 44.714 45.100 -0.042 0.000 0.776 234 G HN 0.069 nan 8.290 nan 0.000 0.541 235 L N 1.902 122.860 121.223 -0.442 0.000 2.514 235 L HA 0.170 4.510 4.340 -0.001 0.000 0.280 235 L C -1.597 174.973 176.870 -0.500 0.000 1.223 235 L CA -1.324 53.108 54.840 -0.680 0.000 0.864 235 L CB 0.922 42.797 42.059 -0.306 0.000 1.118 235 L HN 0.034 nan 8.230 nan 0.000 0.494 236 P HA 0.227 nan 4.420 nan 0.000 0.278 236 P C 0.211 177.399 177.300 -0.186 0.000 1.238 236 P CA 0.309 63.252 63.100 -0.263 0.000 0.794 236 P CB 1.344 32.922 31.700 -0.203 0.000 0.955 237 G N 2.318 111.038 108.800 -0.134 0.000 2.539 237 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.256 237 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.256 237 G C -0.666 174.170 174.900 -0.108 0.000 1.233 237 G CA -0.132 44.902 45.100 -0.110 0.000 0.936 237 G HN 0.680 nan 8.290 nan 0.000 0.571 238 S N -0.556 115.083 115.700 -0.102 0.000 2.599 238 S HA 0.938 5.407 4.470 -0.001 0.000 0.294 238 S C 0.233 174.772 174.600 -0.101 0.000 1.094 238 S CA 0.436 58.582 58.200 -0.090 0.000 0.931 238 S CB 1.820 64.975 63.200 -0.074 0.000 1.093 238 S HN 2.139 nan 8.310 nan 0.000 0.488 239 A N 0.588 123.359 122.820 -0.083 0.000 2.593 239 A HA 0.985 5.305 4.320 -0.001 0.000 0.290 239 A C 0.201 177.757 177.584 -0.047 0.000 1.126 239 A CA -0.134 51.854 52.037 -0.082 0.000 0.695 239 A CB 0.793 19.750 19.000 -0.071 0.000 1.290 239 A HN 2.068 nan 8.150 nan 0.000 0.414 240 G N -1.683 107.096 108.800 -0.035 0.000 2.752 240 G HA2 0.324 4.284 3.960 -0.001 0.000 0.234 240 G HA3 0.324 4.284 3.960 -0.001 0.000 0.234 240 G C -0.173 174.732 174.900 0.007 0.000 1.367 240 G CA 0.344 45.449 45.100 0.008 0.000 0.879 240 G HN 2.314 nan 8.290 nan 0.000 0.563 241 V N 0.496 120.445 119.914 0.059 0.000 2.711 241 V HA 0.584 4.703 4.120 -0.001 0.000 0.304 241 V C -0.083 176.060 176.094 0.081 0.000 1.097 241 V CA -0.608 61.730 62.300 0.064 0.000 0.906 241 V CB 1.672 33.538 31.823 0.072 0.000 1.015 241 V HN 1.022 nan 8.190 nan 0.000 0.427 242 Q N 4.339 124.166 119.800 0.045 0.000 2.373 242 Q HA 0.205 4.545 4.340 -0.001 0.000 0.255 242 Q C 1.020 177.040 176.000 0.034 0.000 0.980 242 Q CA -0.069 55.753 55.803 0.032 0.000 0.882 242 Q CB 1.110 29.858 28.738 0.017 0.000 1.249 242 Q HN 0.851 nan 8.270 nan 0.000 0.438 243 R N 1.441 121.951 120.500 0.017 0.000 2.152 243 R HA -0.151 4.189 4.340 -0.001 0.000 0.232 243 R C 1.889 178.193 176.300 0.007 0.000 1.117 243 R CA 1.758 57.859 56.100 0.002 0.000 0.981 243 R CB 0.003 30.293 30.300 -0.016 0.000 0.870 243 R HN 0.741 nan 8.270 nan 0.000 0.451 244 S N 0.081 115.787 115.700 0.009 0.000 2.400 244 S HA -0.190 4.280 4.470 -0.001 0.000 0.232 244 S C 1.724 176.334 174.600 0.015 0.000 1.025 244 S CA 1.401 59.607 58.200 0.009 0.000 0.993 244 S CB -0.230 62.974 63.200 0.007 0.000 0.808 244 S HN 0.534 nan 8.310 nan 0.000 0.478 245 E N 0.261 120.474 120.200 0.022 0.000 2.511 245 E HA 0.193 4.543 4.350 -0.001 0.000 0.196 245 E C 0.100 176.724 176.600 0.040 0.000 1.066 245 E CA -0.066 56.350 56.400 0.027 0.000 0.871 245 E CB 0.020 29.736 29.700 0.028 0.000 0.863 245 E HN 0.565 nan 8.360 nan 0.000 0.520 251 T N -2.439 112.149 114.554 0.057 0.000 2.860 251 T HA 0.316 4.666 4.350 -0.001 0.000 0.299 251 T C -2.043 172.678 174.700 0.035 0.000 1.045 251 T CA -1.304 60.821 62.100 0.041 0.000 1.071 251 T CB 1.203 70.095 68.868 0.040 0.000 0.985 251 T HN 0.366 nan 8.240 nan 0.000 0.537 252 P HA -0.176 nan 4.420 nan 0.000 0.215 252 P C 1.683 178.995 177.300 0.020 0.000 1.163 252 P CA 1.226 64.335 63.100 0.014 0.000 0.894 252 P CB -0.105 31.602 31.700 0.010 0.000 0.791 253 N N -0.225 118.493 118.700 0.030 0.000 2.061 253 N HA -0.234 4.506 4.740 -0.001 0.000 0.193 253 N C 1.642 177.200 175.510 0.079 0.000 1.030 253 N CA 1.502 54.577 53.050 0.041 0.000 0.856 253 N CB -0.191 38.317 38.487 0.036 0.000 1.023 253 N HN 0.196 nan 8.380 nan 0.000 0.424 254 E N 0.296 120.559 120.200 0.105 0.000 2.110 254 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 254 E C 2.168 178.834 176.600 0.111 0.000 0.988 254 E CA 0.790 57.320 56.400 0.216 0.000 0.804 254 E CB 0.008 29.844 29.700 0.226 0.000 0.745 254 E HN 0.416 nan 8.360 nan 0.000 0.458 255 L N 0.190 121.420 121.223 0.011 0.000 2.156 255 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 255 L C 2.459 179.277 176.870 -0.086 0.000 1.095 255 L CA 0.753 55.545 54.840 -0.079 0.000 0.770 255 L CB -0.297 41.733 42.059 -0.049 0.000 0.914 255 L HN 0.140 nan 8.230 nan 0.000 0.439 256 A N 0.181 122.984 122.820 -0.030 0.000 1.929 256 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 256 A C 2.382 179.955 177.584 -0.018 0.000 1.176 256 A CA 1.555 53.575 52.037 -0.027 0.000 0.628 256 A CB -1.013 17.983 19.000 -0.007 0.000 0.816 256 A HN 0.408 nan 8.150 nan 0.000 0.444 257 G N -0.312 108.519 108.800 0.051 0.000 2.396 257 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.214 257 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.214 257 G C 1.461 176.367 174.900 0.011 0.000 1.166 257 G CA 0.999 46.188 45.100 0.148 0.000 0.793 257 G HN 0.433 nan 8.290 nan 0.000 0.533 258 L N 1.316 122.331 121.223 -0.347 0.000 2.012 258 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 258 L C 2.862 179.503 176.870 -0.383 0.000 1.073 258 L CA 2.650 56.999 54.840 -0.817 0.000 0.748 258 L CB -1.067 40.387 42.059 -1.008 0.000 0.891 258 L HN 0.196 nan 8.230 nan 0.000 0.431 259 T N -0.604 113.814 114.554 -0.227 0.000 2.708 259 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 259 T C 1.675 176.355 174.700 -0.034 0.000 1.037 259 T CA 1.367 63.401 62.100 -0.110 0.000 1.146 259 T CB -0.946 67.873 68.868 -0.081 0.000 0.865 259 T HN 0.599 nan 8.240 nan 0.000 0.435 260 G N 0.671 109.446 108.800 -0.042 0.000 2.408 260 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.217 260 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.217 260 G C 1.698 176.626 174.900 0.047 0.000 1.150 260 G CA 0.618 45.712 45.100 -0.010 0.000 0.776 260 G HN 0.427 nan 8.290 nan 0.000 0.542 261 V N 0.726 120.653 119.914 0.023 0.000 2.358 261 V HA -0.089 4.031 4.120 -0.001 0.000 0.246 261 V C 2.904 179.069 176.094 0.118 0.000 1.047 261 V CA 1.363 63.699 62.300 0.060 0.000 1.035 261 V CB -0.343 31.545 31.823 0.109 0.000 0.658 261 V HN 0.330 nan 8.190 nan 0.000 0.452 262 L N -1.648 119.615 121.223 0.067 0.000 2.017 262 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 262 L C 1.552 178.506 176.870 0.139 0.000 1.073 262 L CA 0.961 55.862 54.840 0.100 0.000 0.745 262 L CB -0.438 41.645 42.059 0.040 0.000 0.894 262 L HN 0.292 nan 8.230 nan 0.000 0.432 266 Q N 0.659 120.516 119.800 0.095 0.000 2.077 266 Q HA -0.250 4.090 4.340 -0.001 0.000 0.206 266 Q C 1.609 177.625 176.000 0.027 0.000 0.989 266 Q CA 2.273 58.091 55.803 0.025 0.000 0.853 266 Q CB -0.146 28.530 28.738 -0.103 0.000 0.907 266 Q HN 0.309 nan 8.270 nan 0.000 0.418 267 R N -0.305 120.185 120.500 -0.018 0.000 2.119 267 R HA -0.033 4.307 4.340 -0.001 0.000 0.222 267 R C 1.791 178.172 176.300 0.135 0.000 1.088 267 R CA 0.894 57.010 56.100 0.027 0.000 0.984 267 R CB -0.475 29.825 30.300 0.000 0.000 0.884 267 R HN 0.252 nan 8.270 nan 0.000 0.447 268 F N 0.853 120.789 119.950 -0.023 0.000 2.084 268 F HA -0.166 4.360 4.527 -0.001 0.000 0.296 268 F C 1.674 177.490 175.800 0.026 0.000 1.111 268 F CA 1.380 59.317 58.000 -0.105 0.000 1.224 268 F CB 0.016 38.843 39.000 -0.289 0.000 0.991 268 F HN -0.147 nan 8.300 nan 0.000 0.471 269 I N 0.997 121.796 120.570 0.382 0.000 2.142 269 I HA -0.283 3.886 4.170 -0.001 0.000 0.240 269 I C 2.826 179.024 176.117 0.135 0.000 1.078 269 I CA 1.436 62.910 61.300 0.289 0.000 1.343 269 I CB -2.224 35.957 38.000 0.303 0.000 1.046 269 I HN 0.271 nan 8.210 nan 0.000 0.405 270 A N 1.295 124.176 122.820 0.101 0.000 1.884 270 A HA -0.279 4.041 4.320 -0.001 0.000 0.219 270 A C 2.010 179.598 177.584 0.006 0.000 1.197 270 A CA 2.481 54.540 52.037 0.037 0.000 0.637 270 A CB -0.855 18.149 19.000 0.007 0.000 0.827 270 A HN 0.411 nan 8.150 nan 0.000 0.450 271 D N -0.104 120.324 120.400 0.046 0.000 2.104 271 D HA -0.138 4.502 4.640 -0.001 0.000 0.194 271 D C 1.906 178.284 176.300 0.131 0.000 0.994 271 D CA 1.261 55.338 54.000 0.129 0.000 0.830 271 D CB -0.339 40.686 40.800 0.375 0.000 0.959 271 D HN 0.378 nan 8.370 nan 0.000 0.452 272 I N 1.096 121.654 120.570 -0.021 0.000 2.252 272 I HA -0.162 4.008 4.170 -0.001 0.000 0.245 272 I C 2.280 178.391 176.117 -0.009 0.000 1.102 272 I CA 0.957 62.193 61.300 -0.106 0.000 1.385 272 I CB -1.446 36.380 38.000 -0.290 0.000 1.064 272 I HN -0.014 nan 8.210 nan 0.000 0.414 273 T N 1.858 116.437 114.554 0.042 0.000 2.665 273 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 273 T C 2.053 176.786 174.700 0.055 0.000 1.035 273 T CA 1.647 63.788 62.100 0.068 0.000 1.151 273 T CB -0.318 68.594 68.868 0.074 0.000 0.862 273 T HN 0.240 nan 8.240 nan 0.000 0.438 274 I N 0.746 121.332 120.570 0.026 0.000 2.202 274 I HA -0.147 4.023 4.170 -0.001 0.000 0.242 274 I C 2.735 178.952 176.117 0.166 0.000 1.091 274 I CA 0.950 62.264 61.300 0.023 0.000 1.368 274 I CB -0.350 37.531 38.000 -0.198 0.000 1.058 274 I HN 0.155 nan 8.210 nan 0.000 0.410 275 S N 0.673 116.530 115.700 0.261 0.000 2.368 275 S HA -0.082 4.388 4.470 -0.001 0.000 0.225 275 S C 1.968 176.724 174.600 0.260 0.000 1.030 275 S CA 1.086 59.507 58.200 0.368 0.000 0.999 275 S CB -0.112 63.381 63.200 0.488 0.000 0.844 275 S HN 0.270 nan 8.310 nan 0.000 0.459 276 I N 1.153 121.804 120.570 0.136 0.000 2.406 276 I HA 0.014 4.184 4.170 -0.001 0.000 0.249 276 I C 2.064 178.243 176.117 0.103 0.000 1.122 276 I CA 0.899 62.244 61.300 0.076 0.000 1.431 276 I CB -1.091 36.888 38.000 -0.034 0.000 1.087 276 I HN 0.267 nan 8.210 nan 0.000 0.424 277 I N 0.273 120.909 120.570 0.110 0.000 2.286 277 I HA -0.340 3.830 4.170 -0.001 0.000 0.248 277 I C 2.677 178.864 176.117 0.117 0.000 1.115 277 I CA 1.248 62.605 61.300 0.094 0.000 1.392 277 I CB -0.461 37.583 38.000 0.074 0.000 1.065 277 I HN 0.245 nan 8.210 nan 0.000 0.418 278 H N 1.237 120.349 119.070 0.070 0.000 2.290 278 H HA -0.177 4.379 4.556 -0.001 0.000 0.298 278 H C 2.127 177.489 175.328 0.058 0.000 1.087 278 H CA 2.056 58.147 56.048 0.071 0.000 1.291 278 H CB -0.173 29.653 29.762 0.106 0.000 1.369 278 H HN 0.206 nan 8.280 nan 0.000 0.492 279 I N -0.395 120.205 120.570 0.050 0.000 2.163 279 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 279 I C 2.264 178.353 176.117 -0.048 0.000 1.085 279 I CA 1.830 63.116 61.300 -0.023 0.000 1.347 279 I CB -0.441 37.591 38.000 0.054 0.000 1.044 279 I HN 0.338 nan 8.210 nan 0.000 0.408 280 T N -0.273 114.289 114.554 0.013 0.000 2.699 280 T HA -0.280 4.070 4.350 -0.001 0.000 0.268 280 T C 1.797 176.495 174.700 -0.004 0.000 1.036 280 T CA 1.728 63.854 62.100 0.044 0.000 1.147 280 T CB -0.326 68.598 68.868 0.094 0.000 0.862 280 T HN 0.457 nan 8.240 nan 0.000 0.446 281 E N -0.137 120.033 120.200 -0.050 0.000 2.106 281 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 281 E C 2.079 178.610 176.600 -0.115 0.000 0.984 281 E CA 0.960 57.317 56.400 -0.072 0.000 0.806 281 E CB -0.155 29.505 29.700 -0.066 0.000 0.750 281 E HN 0.471 nan 8.360 nan 0.000 0.458 282 C N 0.369 119.555 119.300 -0.190 0.000 2.432 282 C HA -0.054 4.406 4.460 -0.001 0.000 0.282 282 C C 2.437 177.356 174.990 -0.117 0.000 1.388 282 C CA 0.132 59.046 59.018 -0.174 0.000 1.777 282 C CB -0.790 26.821 27.740 -0.215 0.000 1.882 282 C HN 0.468 nan 8.230 nan 0.000 0.520 283 L N 0.425 121.589 121.223 -0.098 0.000 2.130 283 L HA 0.119 4.459 4.340 -0.001 0.000 0.200 283 L C 1.484 178.315 176.870 -0.066 0.000 1.075 283 L CA 2.128 56.912 54.840 -0.094 0.000 0.768 283 L CB -0.257 41.748 42.059 -0.091 0.000 0.933 283 L HN 0.115 nan 8.230 nan 0.000 0.451 284 D N -0.861 119.524 120.400 -0.025 0.000 2.479 284 D HA 0.374 5.014 4.640 -0.001 0.000 0.216 284 D C 0.795 177.094 176.300 -0.003 0.000 1.110 284 D CA 0.918 54.920 54.000 0.002 0.000 0.841 284 D CB 0.899 41.744 40.800 0.075 0.000 1.040 284 D HN 0.360 nan 8.370 nan 0.000 0.505 285 G N 0.664 109.454 108.800 -0.018 0.000 2.655 285 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.680 285 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.680 285 G C 0.746 175.637 174.900 -0.015 0.000 1.302 285 G CA -0.177 44.912 45.100 -0.017 0.000 0.872 285 G HN 0.224 nan 8.290 nan 0.000 0.540 286 A N -0.806 122.007 122.820 -0.012 0.000 2.016 286 A HA 0.226 4.546 4.320 -0.001 0.000 0.217 286 A C 2.015 179.588 177.584 -0.018 0.000 1.162 286 A CA 2.258 54.289 52.037 -0.009 0.000 0.662 286 A CB -0.272 18.728 19.000 -0.001 0.000 0.812 286 A HN 0.908 nan 8.150 nan 0.000 0.450 287 E N -0.156 120.033 120.200 -0.020 0.000 2.086 287 E HA 0.011 4.361 4.350 -0.001 0.000 0.190 287 E C 2.130 178.701 176.600 -0.049 0.000 0.975 287 E CA 0.715 57.098 56.400 -0.028 0.000 0.813 287 E CB -0.176 29.512 29.700 -0.020 0.000 0.768 287 E HN 0.491 nan 8.360 nan 0.000 0.457 288 A N 1.233 124.029 122.820 -0.041 0.000 1.933 288 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 288 A C 2.322 179.813 177.584 -0.155 0.000 1.175 288 A CA 1.737 53.735 52.037 -0.065 0.000 0.628 288 A CB -0.609 18.406 19.000 0.026 0.000 0.814 288 A HN 0.391 nan 8.150 nan 0.000 0.444 289 A N -0.091 122.675 122.820 -0.091 0.000 1.897 289 A HA -0.017 4.302 4.320 -0.001 0.000 0.215 289 A C 2.440 179.963 177.584 -0.102 0.000 1.181 289 A CA 2.197 54.179 52.037 -0.093 0.000 0.620 289 A CB -0.623 18.360 19.000 -0.028 0.000 0.821 289 A HN 0.998 nan 8.150 nan 0.000 0.443 290 S N -1.346 114.310 115.700 -0.073 0.000 2.503 290 S HA 0.210 4.679 4.470 -0.001 0.000 0.215 290 S C 0.800 175.367 174.600 -0.055 0.000 1.003 290 S CA -0.253 57.917 58.200 -0.049 0.000 0.910 290 S CB -0.016 63.167 63.200 -0.027 0.000 0.790 290 S HN 0.395 nan 8.310 nan 0.000 0.514 291 K N 2.119 122.472 120.400 -0.078 0.000 2.202 291 K HA 0.280 4.600 4.320 -0.001 0.000 0.264 291 K C -0.119 176.431 176.600 -0.083 0.000 1.010 291 K CA -0.139 56.108 56.287 -0.068 0.000 0.940 291 K CB 1.011 33.472 32.500 -0.066 0.000 0.983 291 K HN 0.232 nan 8.250 nan 0.000 0.475 292 S N 2.439 118.125 115.700 -0.024 0.000 2.481 292 S HA 0.080 4.549 4.470 -0.001 0.000 0.282 292 S C -1.680 172.880 174.600 -0.066 0.000 1.243 292 S CA -1.357 56.873 58.200 0.050 0.000 1.078 292 S CB 0.373 63.657 63.200 0.140 0.000 0.916 292 S HN 0.297 nan 8.310 nan 0.000 0.495 293 P HA 0.053 nan 4.420 nan 0.000 0.222 293 P C -0.333 176.509 177.300 -0.763 0.000 1.147 293 P CA 0.966 63.730 63.100 -0.560 0.000 0.790 293 P CB 0.031 31.293 31.700 -0.729 0.000 0.780 294 F N -0.564 119.327 119.950 -0.099 0.000 2.622 294 F HA 0.370 4.896 4.527 -0.001 0.000 0.338 294 F C -2.394 173.322 175.800 -0.140 0.000 1.334 294 F CA -2.815 55.057 58.000 -0.214 0.000 1.179 294 F CB 0.286 38.978 39.000 -0.514 0.000 1.471 294 F HN -0.270 nan 8.300 nan 0.000 0.576 295 P HA 0.194 nan 4.420 nan 0.000 0.262 295 P C 0.027 177.374 177.300 0.078 0.000 1.182 295 P CA 0.348 63.493 63.100 0.075 0.000 0.761 295 P CB 1.276 32.998 31.700 0.037 0.000 0.795 296 I N 0.000 120.625 120.570 0.092 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 296 I CA 0.000 61.346 61.300 0.077 0.000 1.566 296 I CB 0.000 38.055 38.000 0.091 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494