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 2i9d_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAXKQIIDI ENWERKENFN FFRHFQNPQL SITSEVECGG ARQRAKAAGQ DATA SEQUENCE SFFLHYLYAV LRAANEIPEF RYRIDPDGRV VLYDTIDXLS PIXXXXXXXF DATA SEQUENCE FTTRFPYHND FDTFYQEARL IIDAXXXXXX XXXXXXXXXX XGDYGLILLS DATA SEQUENCE ATPDLYFTSI TGTQEKRSGN NYPLLNAGKA IIREGRLVXP IAXTIHHGFI DATA SEQUENCE DGHHLSLFYK KVEDFLK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.604 174.600 0.006 0.000 1.055 -2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 -2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 -1 N N 0.637 119.334 118.700 -0.005 0.000 2.725 -1 N HA -0.151 4.590 4.740 0.001 0.000 0.249 -1 N C -0.181 175.332 175.510 0.006 0.000 1.103 -1 N CA 1.052 54.098 53.050 -0.006 0.000 0.707 -1 N CB -1.763 36.720 38.487 -0.005 0.000 1.043 -1 N HN 0.861 nan 8.380 nan 0.000 0.553 3 Q N 4.561 124.135 119.800 -0.376 0.000 2.304 3 Q HA 0.338 4.678 4.340 0.001 0.000 0.270 3 Q C -0.750 175.060 176.000 -0.317 0.000 1.035 3 Q CA -1.043 54.585 55.803 -0.292 0.000 0.781 3 Q CB 1.277 29.860 28.738 -0.258 0.000 1.261 3 Q HN 0.661 nan 8.270 nan 0.000 0.444 4 I N 4.508 124.929 120.570 -0.248 0.000 2.587 4 I HA 0.034 4.205 4.170 0.001 0.000 0.284 4 I C 0.460 176.439 176.117 -0.230 0.000 1.134 4 I CA -0.003 61.161 61.300 -0.226 0.000 1.410 4 I CB -0.228 37.676 38.000 -0.159 0.000 1.392 4 I HN 0.618 nan 8.210 nan 0.000 0.545 5 I N 5.600 125.996 120.570 -0.291 0.000 2.441 5 I HA 0.011 4.182 4.170 0.001 0.000 0.287 5 I C 0.666 176.658 176.117 -0.207 0.000 1.049 5 I CA -0.275 60.826 61.300 -0.332 0.000 1.381 5 I CB 0.473 38.103 38.000 -0.615 0.000 1.409 5 I HN 0.476 nan 8.210 nan 0.000 0.523 6 D N 7.027 127.351 120.400 -0.127 0.000 2.416 6 D HA 0.065 4.706 4.640 0.001 0.000 0.240 6 D C 1.344 177.667 176.300 0.038 0.000 1.250 6 D CA -0.256 53.723 54.000 -0.034 0.000 0.967 6 D CB 0.420 41.217 40.800 -0.005 0.000 1.059 6 D HN 0.229 nan 8.370 nan 0.000 0.512 7 I N 2.557 123.156 120.570 0.049 0.000 2.248 7 I HA -0.229 3.942 4.170 0.001 0.000 0.248 7 I C 1.883 178.140 176.117 0.233 0.000 1.107 7 I CA 1.148 62.560 61.300 0.186 0.000 1.373 7 I CB -0.576 37.522 38.000 0.163 0.000 1.055 7 I HN 0.475 nan 8.210 nan 0.000 0.418 8 E N 0.423 120.709 120.200 0.143 0.000 2.208 8 E HA -0.093 4.257 4.350 0.001 0.000 0.193 8 E C 1.380 178.053 176.600 0.123 0.000 0.988 8 E CA 0.580 57.053 56.400 0.120 0.000 0.828 8 E CB -0.283 29.465 29.700 0.079 0.000 0.763 8 E HN 0.572 nan 8.360 nan 0.000 0.478 9 N N -0.292 118.491 118.700 0.137 0.000 2.235 9 N HA -0.035 4.706 4.740 0.001 0.000 0.209 9 N C -0.380 175.261 175.510 0.218 0.000 1.122 9 N CA -0.166 52.965 53.050 0.135 0.000 0.845 9 N CB 0.291 38.834 38.487 0.093 0.000 1.004 9 N HN 0.100 nan 8.380 nan 0.000 0.499 10 W N 3.360 124.675 121.300 0.025 0.000 2.311 10 W HA 0.105 4.766 4.660 0.000 0.000 0.310 10 W C 1.570 178.103 176.519 0.024 0.000 1.274 10 W CA -1.006 56.356 57.345 0.027 0.000 1.215 10 W CB 0.489 29.963 29.460 0.023 0.000 1.227 10 W HN 0.124 nan 8.180 nan 0.000 0.523 11 E N 4.306 124.497 120.200 -0.014 0.000 2.267 11 E HA -0.226 4.125 4.350 0.001 0.000 0.197 11 E C 0.781 177.080 176.600 -0.502 0.000 0.998 11 E CA 1.244 57.529 56.400 -0.192 0.000 0.830 11 E CB 0.129 29.798 29.700 -0.052 0.000 0.751 11 E HN 0.570 nan 8.360 nan 0.000 0.491 12 R N 0.216 119.979 120.500 -1.229 0.000 2.552 12 R HA 0.145 4.485 4.340 0.001 0.000 0.314 12 R C 1.715 177.379 176.300 -1.060 0.000 1.041 12 R CA -0.143 55.231 56.100 -1.210 0.000 1.076 12 R CB 0.253 29.724 30.300 -1.382 0.000 1.290 12 R HN 0.062 nan 8.270 nan 0.000 0.563 13 K N 1.524 121.560 120.400 -0.605 0.000 2.034 13 K HA -0.226 4.094 4.320 0.001 0.000 0.214 13 K C 1.347 177.934 176.600 -0.023 0.000 1.051 13 K CA 1.654 57.887 56.287 -0.090 0.000 0.931 13 K CB 0.275 32.809 32.500 0.055 0.000 0.715 13 K HN 0.031 nan 8.250 nan 0.000 0.446 14 E N 0.495 120.647 120.200 -0.080 0.000 2.072 14 E HA -0.117 4.234 4.350 0.001 0.000 0.190 14 E C 1.824 178.398 176.600 -0.042 0.000 0.982 14 E CA 0.850 57.231 56.400 -0.032 0.000 0.803 14 E CB -0.449 29.223 29.700 -0.047 0.000 0.755 14 E HN 0.440 nan 8.360 nan 0.000 0.453 15 N N 0.415 119.043 118.700 -0.121 0.000 2.061 15 N HA -0.198 4.542 4.740 0.001 0.000 0.193 15 N C 1.922 177.466 175.510 0.056 0.000 1.030 15 N CA 1.181 54.170 53.050 -0.101 0.000 0.856 15 N CB -0.448 37.955 38.487 -0.140 0.000 1.023 15 N HN 0.108 nan 8.380 nan 0.000 0.424 16 F N 2.547 122.436 119.950 -0.102 0.000 2.146 16 F HA -0.001 4.526 4.527 0.001 0.000 0.298 16 F C 2.079 177.930 175.800 0.084 0.000 1.096 16 F CA 1.061 59.079 58.000 0.030 0.000 1.275 16 F CB -0.218 38.851 39.000 0.114 0.000 1.008 16 F HN -0.076 nan 8.300 nan 0.000 0.480 17 N N 0.130 118.897 118.700 0.112 0.000 2.244 17 N HA -0.211 4.530 4.740 0.001 0.000 0.183 17 N C 1.864 177.324 175.510 -0.084 0.000 1.016 17 N CA 1.168 54.235 53.050 0.028 0.000 0.866 17 N CB -0.877 37.677 38.487 0.111 0.000 0.980 17 N HN 0.375 nan 8.380 nan 0.000 0.430 18 F N 0.751 120.526 119.950 -0.292 0.000 2.087 18 F HA -0.223 4.305 4.527 0.001 0.000 0.299 18 F C 1.431 176.801 175.800 -0.716 0.000 1.100 18 F CA 1.580 59.272 58.000 -0.514 0.000 1.226 18 F CB -0.246 38.284 39.000 -0.782 0.000 0.983 18 F HN -0.071 nan 8.300 nan 0.000 0.479 19 F N 0.598 120.324 119.950 -0.373 0.000 2.765 19 F HA 0.138 4.666 4.527 0.001 0.000 0.302 19 F C 2.191 177.700 175.800 -0.485 0.000 1.111 19 F CA 0.411 57.958 58.000 -0.756 0.000 1.359 19 F CB -0.599 38.003 39.000 -0.663 0.000 1.097 19 F HN -0.027 nan 8.300 nan 0.000 0.577 20 R N -0.342 119.988 120.500 -0.284 0.000 2.148 20 R HA -0.074 4.267 4.340 0.001 0.000 0.223 20 R C 0.864 176.947 176.300 -0.362 0.000 1.088 20 R CA 1.617 57.494 56.100 -0.372 0.000 0.985 20 R CB -0.712 29.353 30.300 -0.392 0.000 0.880 20 R HN 0.292 nan 8.270 nan 0.000 0.451 21 H N -0.497 118.609 119.070 0.059 0.000 2.520 21 H HA 0.166 4.723 4.556 0.001 0.000 0.284 21 H C -0.455 174.973 175.328 0.168 0.000 1.037 21 H CA -0.529 55.572 56.048 0.087 0.000 1.168 21 H CB 0.078 29.855 29.762 0.025 0.000 1.497 21 H HN 0.029 nan 8.280 nan 0.000 0.547 22 F N 2.086 122.026 119.950 -0.017 0.000 2.563 22 F HA -0.048 4.480 4.527 0.001 0.000 0.363 22 F C 2.038 177.829 175.800 -0.014 0.000 1.123 22 F CA 0.274 58.269 58.000 -0.008 0.000 1.307 22 F CB 0.827 39.850 39.000 0.039 0.000 1.115 22 F HN 0.126 nan 8.300 nan 0.000 0.592 23 Q N 1.587 121.423 119.800 0.060 0.000 2.096 23 Q HA -0.225 4.116 4.340 0.001 0.000 0.204 23 Q C 0.078 176.114 176.000 0.059 0.000 0.982 23 Q CA 1.543 57.366 55.803 0.033 0.000 0.850 23 Q CB 0.044 28.768 28.738 -0.023 0.000 0.901 23 Q HN 0.586 nan 8.270 nan 0.000 0.422 24 N N -0.376 118.390 118.700 0.109 0.000 2.577 24 N HA 0.185 4.925 4.740 0.001 0.000 0.275 24 N C -2.493 173.092 175.510 0.125 0.000 1.091 24 N CA -1.872 51.221 53.050 0.073 0.000 0.843 24 N CB 1.949 40.457 38.487 0.034 0.000 1.295 24 N HN -0.041 nan 8.380 nan 0.000 0.530 25 P HA 0.087 nan 4.420 nan 0.000 0.257 25 P C -0.596 176.363 177.300 -0.569 0.000 1.281 25 P CA 0.325 63.212 63.100 -0.356 0.000 0.826 25 P CB 0.443 31.764 31.700 -0.631 0.000 1.237 26 Q N 0.802 120.414 119.800 -0.312 0.000 2.230 26 Q HA 0.476 4.816 4.340 0.001 0.000 0.253 26 Q C -0.138 175.746 176.000 -0.193 0.000 0.919 26 Q CA -0.980 54.664 55.803 -0.264 0.000 0.908 26 Q CB 1.559 30.201 28.738 -0.159 0.000 1.245 26 Q HN 0.040 nan 8.270 nan 0.000 0.437 27 L N -1.217 119.870 121.223 -0.226 0.000 2.334 27 L HA 0.705 5.045 4.340 0.001 0.000 0.272 27 L C -0.594 176.206 176.870 -0.118 0.000 1.020 27 L CA -0.271 54.459 54.840 -0.184 0.000 0.812 27 L CB 2.066 43.942 42.059 -0.306 0.000 1.264 27 L HN 0.334 nan 8.230 nan 0.000 0.439 28 S N 3.223 118.878 115.700 -0.075 0.000 2.472 28 S HA 0.768 5.238 4.470 0.001 0.000 0.303 28 S C -0.627 173.965 174.600 -0.014 0.000 1.099 28 S CA -0.441 57.735 58.200 -0.040 0.000 1.077 28 S CB 1.147 64.325 63.200 -0.036 0.000 1.031 28 S HN 0.778 nan 8.310 nan 0.000 0.487 29 I N 2.075 122.663 120.570 0.031 0.000 2.647 29 I HA 0.551 4.722 4.170 0.001 0.000 0.295 29 I C -1.191 175.003 176.117 0.128 0.000 1.078 29 I CA -0.172 61.172 61.300 0.074 0.000 1.048 29 I CB 2.170 40.243 38.000 0.122 0.000 1.239 29 I HN 0.513 nan 8.210 nan 0.000 0.421 30 T N 4.828 119.433 114.554 0.085 0.000 2.848 30 T HA 0.521 4.871 4.350 0.001 0.000 0.285 30 T C -0.820 173.847 174.700 -0.055 0.000 0.995 30 T CA -0.469 61.698 62.100 0.112 0.000 0.970 30 T CB 1.666 70.618 68.868 0.141 0.000 0.976 30 T HN 0.582 nan 8.240 nan 0.000 0.441 31 S N 1.371 116.971 115.700 -0.167 0.000 2.720 31 S HA 0.707 5.178 4.470 0.001 0.000 0.287 31 S C -1.741 172.758 174.600 -0.169 0.000 1.168 31 S CA -0.859 57.108 58.200 -0.388 0.000 0.832 31 S CB 1.370 63.910 63.200 -1.101 0.000 1.166 31 S HN 0.831 nan 8.310 nan 0.000 0.493 32 E N 0.093 120.211 120.200 -0.136 0.000 2.312 32 E HA 0.706 5.056 4.350 0.001 0.000 0.267 32 E C -1.092 175.512 176.600 0.007 0.000 0.894 32 E CA -1.084 55.303 56.400 -0.021 0.000 0.773 32 E CB 1.822 31.530 29.700 0.014 0.000 1.241 32 E HN 0.525 nan 8.360 nan 0.000 0.432 33 V N -1.503 118.440 119.914 0.047 0.000 2.789 33 V HA 0.485 4.606 4.120 0.001 0.000 0.311 33 V C -0.469 175.652 176.094 0.045 0.000 1.073 33 V CA -1.072 61.263 62.300 0.057 0.000 0.921 33 V CB 1.540 33.416 31.823 0.089 0.000 1.009 33 V HN 0.782 nan 8.190 nan 0.000 0.426 34 E N 2.093 122.313 120.200 0.034 0.000 2.384 34 E HA 0.321 4.671 4.350 0.001 0.000 0.266 34 E C 0.407 177.043 176.600 0.061 0.000 1.012 34 E CA 0.409 56.827 56.400 0.031 0.000 0.901 34 E CB 0.907 30.614 29.700 0.012 0.000 0.967 34 E HN 1.079 nan 8.360 nan 0.000 0.435 35 C N 0.464 119.813 119.300 0.082 0.000 3.722 35 C HA 0.404 4.864 4.460 0.001 0.000 0.279 35 C C 1.718 176.779 174.990 0.119 0.000 1.819 35 C CA -0.179 58.939 59.018 0.167 0.000 1.744 35 C CB -0.690 27.248 27.740 0.331 0.000 3.247 35 C HN 0.820 nan 8.230 nan 0.000 0.549 36 G N 2.330 111.144 108.800 0.023 0.000 2.422 36 G HA2 0.151 4.111 3.960 0.001 0.000 0.218 36 G HA3 0.151 4.111 3.960 0.001 0.000 0.218 36 G C 1.613 176.490 174.900 -0.038 0.000 1.146 36 G CA 1.371 46.450 45.100 -0.034 0.000 0.769 36 G HN 0.759 nan 8.290 nan 0.000 0.547 37 G N 1.133 109.917 108.800 -0.026 0.000 2.446 37 G HA2 0.005 3.965 3.960 0.001 0.000 0.217 37 G HA3 0.005 3.965 3.960 0.001 0.000 0.217 37 G C 2.042 176.906 174.900 -0.060 0.000 1.168 37 G CA 1.605 46.673 45.100 -0.053 0.000 0.771 37 G HN 0.653 nan 8.290 nan 0.000 0.551 38 A N 0.616 123.436 122.820 -0.000 0.000 1.930 38 A HA 0.050 4.370 4.320 0.001 0.000 0.217 38 A C 2.299 179.905 177.584 0.036 0.000 1.175 38 A CA 1.792 53.842 52.037 0.021 0.000 0.627 38 A CB -0.450 18.673 19.000 0.205 0.000 0.815 38 A HN 0.386 nan 8.150 nan 0.000 0.443 39 R N -0.511 120.016 120.500 0.045 0.000 2.096 39 R HA -0.263 4.077 4.340 0.001 0.000 0.240 39 R C 2.328 178.533 176.300 -0.157 0.000 1.139 39 R CA 2.196 58.147 56.100 -0.249 0.000 0.952 39 R CB -0.305 29.739 30.300 -0.426 0.000 0.854 39 R HN 0.528 nan 8.270 nan 0.000 0.436 40 Q N 0.390 120.120 119.800 -0.117 0.000 2.079 40 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 40 Q C 2.003 177.952 176.000 -0.086 0.000 0.974 40 Q CA 1.787 57.535 55.803 -0.092 0.000 0.840 40 Q CB -0.008 28.684 28.738 -0.076 0.000 0.898 40 Q HN 0.349 nan 8.270 nan 0.000 0.430 41 R N -0.423 120.014 120.500 -0.106 0.000 2.081 41 R HA -0.051 4.289 4.340 0.001 0.000 0.235 41 R C 2.283 178.522 176.300 -0.101 0.000 1.131 41 R CA 1.222 57.267 56.100 -0.091 0.000 0.960 41 R CB -0.514 29.735 30.300 -0.085 0.000 0.856 41 R HN 0.357 nan 8.270 nan 0.000 0.436 42 A N 1.532 124.204 122.820 -0.247 0.000 1.930 42 A HA -0.203 4.118 4.320 0.001 0.000 0.217 42 A C 2.073 179.652 177.584 -0.008 0.000 1.175 42 A CA 1.476 53.424 52.037 -0.149 0.000 0.627 42 A CB -0.364 18.526 19.000 -0.184 0.000 0.815 42 A HN 0.255 nan 8.150 nan 0.000 0.443 43 K N -0.113 120.267 120.400 -0.034 0.000 2.009 43 K HA -0.119 4.202 4.320 0.001 0.000 0.210 43 K C 2.136 178.732 176.600 -0.007 0.000 1.049 43 K CA 1.434 57.711 56.287 -0.016 0.000 0.929 43 K CB -0.406 32.068 32.500 -0.043 0.000 0.714 43 K HN 0.318 nan 8.250 nan 0.000 0.440 44 A N 0.777 123.586 122.820 -0.018 0.000 1.940 44 A HA -0.090 4.231 4.320 0.001 0.000 0.219 44 A C 2.166 179.751 177.584 0.002 0.000 1.176 44 A CA 1.951 53.982 52.037 -0.010 0.000 0.631 44 A CB -0.629 18.361 19.000 -0.017 0.000 0.814 44 A HN 0.519 nan 8.150 nan 0.000 0.446 45 A N -1.835 120.991 122.820 0.010 0.000 2.275 45 A HA 0.439 4.759 4.320 0.001 0.000 0.212 45 A C 1.649 179.247 177.584 0.023 0.000 1.201 45 A CA 1.047 53.092 52.037 0.013 0.000 0.843 45 A CB -0.901 18.106 19.000 0.013 0.000 0.873 45 A HN 1.896 nan 8.150 nan 0.000 0.492 46 G N -0.380 108.444 108.800 0.040 0.000 2.273 46 G HA2 -0.258 3.703 3.960 0.001 0.000 0.280 46 G HA3 -0.258 3.703 3.960 0.001 0.000 0.280 46 G C -0.027 174.940 174.900 0.112 0.000 1.047 46 G CA 0.615 45.755 45.100 0.065 0.000 0.869 46 G HN 0.649 nan 8.290 nan 0.000 0.502 47 Q N -0.621 119.261 119.800 0.138 0.000 2.241 47 Q HA 0.611 4.952 4.340 0.001 0.000 0.262 47 Q C 0.401 176.625 176.000 0.374 0.000 1.014 47 Q CA -0.433 55.519 55.803 0.249 0.000 0.885 47 Q CB 1.558 30.373 28.738 0.127 0.000 1.311 47 Q HN 0.272 nan 8.270 nan 0.000 0.461 48 S N 0.768 116.801 115.700 0.555 0.000 2.465 48 S HA 0.023 4.494 4.470 0.001 0.000 0.280 48 S C 0.550 175.477 174.600 0.545 0.000 1.232 48 S CA -0.261 58.224 58.200 0.475 0.000 1.066 48 S CB 0.033 63.475 63.200 0.404 0.000 0.929 48 S HN 0.611 nan 8.310 nan 0.000 0.494 49 F N 6.877 126.993 119.950 0.277 0.000 2.126 49 F HA -0.083 4.444 4.527 0.001 0.000 0.299 49 F C 1.387 177.288 175.800 0.169 0.000 1.096 49 F CA 1.644 59.779 58.000 0.225 0.000 1.255 49 F CB -0.708 38.408 39.000 0.193 0.000 0.997 49 F HN 0.830 nan 8.300 nan 0.000 0.479 50 F N 0.884 120.744 119.950 -0.149 0.000 2.087 50 F HA -0.276 4.251 4.527 0.001 0.000 0.299 50 F C 1.889 177.287 175.800 -0.671 0.000 1.100 50 F CA 2.114 59.708 58.000 -0.678 0.000 1.226 50 F CB -0.820 38.042 39.000 -0.231 0.000 0.983 50 F HN 0.006 nan 8.300 nan 0.000 0.479 51 L N -0.584 120.430 121.223 -0.348 0.000 2.201 51 L HA -0.210 4.131 4.340 0.001 0.000 0.212 51 L C 2.620 179.523 176.870 0.055 0.000 1.105 51 L CA 0.959 55.649 54.840 -0.250 0.000 0.775 51 L CB -0.943 41.125 42.059 0.014 0.000 0.913 51 L HN 0.295 nan 8.230 nan 0.000 0.440 52 H N -0.620 118.489 119.070 0.065 0.000 2.321 52 H HA -0.200 4.357 4.556 0.001 0.000 0.300 52 H C 2.290 177.633 175.328 0.023 0.000 1.087 52 H CA 2.347 58.508 56.048 0.188 0.000 1.319 52 H CB -0.095 29.744 29.762 0.128 0.000 1.379 52 H HN 0.478 nan 8.280 nan 0.000 0.501 53 Y N -0.118 120.089 120.300 -0.156 0.000 2.395 53 Y HA -0.000 4.550 4.550 0.001 0.000 0.293 53 Y C 2.363 178.099 175.900 -0.273 0.000 1.123 53 Y CA 0.073 58.038 58.100 -0.225 0.000 1.227 53 Y CB -0.888 37.377 38.460 -0.323 0.000 1.012 53 Y HN -0.048 nan 8.280 nan 0.000 0.552 54 L N -0.157 120.783 121.223 -0.473 0.000 2.012 54 L HA -0.183 4.157 4.340 0.001 0.000 0.210 54 L C 2.427 179.086 176.870 -0.351 0.000 1.073 54 L CA 1.859 56.435 54.840 -0.440 0.000 0.748 54 L CB -1.077 40.495 42.059 -0.811 0.000 0.891 54 L HN 0.395 nan 8.230 nan 0.000 0.431 55 Y N -0.265 119.731 120.300 -0.508 0.000 2.163 55 Y HA -0.180 4.371 4.550 0.001 0.000 0.288 55 Y C 2.374 177.831 175.900 -0.738 0.000 1.136 55 Y CA 1.481 59.117 58.100 -0.774 0.000 1.147 55 Y CB -0.628 37.423 38.460 -0.682 0.000 0.987 55 Y HN 0.234 nan 8.280 nan 0.000 0.509 56 A N -0.352 122.038 122.820 -0.716 0.000 1.903 56 A HA -0.248 4.073 4.320 0.001 0.000 0.219 56 A C 2.362 179.584 177.584 -0.603 0.000 1.191 56 A CA 2.581 54.191 52.037 -0.712 0.000 0.638 56 A CB -1.466 17.423 19.000 -0.186 0.000 0.823 56 A HN 0.346 nan 8.150 nan 0.000 0.451 57 V N -0.533 119.123 119.914 -0.429 0.000 2.261 57 V HA -0.233 3.888 4.120 0.001 0.000 0.246 57 V C 2.490 178.377 176.094 -0.345 0.000 1.047 57 V CA 2.000 64.102 62.300 -0.331 0.000 1.015 57 V CB -0.813 30.960 31.823 -0.083 0.000 0.642 57 V HN 0.580 nan 8.190 nan 0.000 0.446 58 L N 0.254 121.218 121.223 -0.432 0.000 2.046 58 L HA -0.162 4.178 4.340 0.001 0.000 0.208 58 L C 2.562 179.019 176.870 -0.688 0.000 1.077 58 L CA 2.114 56.668 54.840 -0.476 0.000 0.747 58 L CB -0.781 41.018 42.059 -0.433 0.000 0.896 58 L HN 0.233 nan 8.230 nan 0.000 0.432 59 R N -0.804 119.195 120.500 -0.836 0.000 2.075 59 R HA -0.124 4.216 4.340 0.001 0.000 0.232 59 R C 2.185 178.177 176.300 -0.515 0.000 1.126 59 R CA 1.292 56.950 56.100 -0.737 0.000 0.963 59 R CB -0.371 29.436 30.300 -0.822 0.000 0.858 59 R HN 0.458 nan 8.270 nan 0.000 0.435 60 A N 0.854 123.368 122.820 -0.510 0.000 1.908 60 A HA -0.157 4.164 4.320 0.001 0.000 0.218 60 A C 2.357 179.781 177.584 -0.266 0.000 1.181 60 A CA 1.893 53.666 52.037 -0.439 0.000 0.627 60 A CB -0.833 17.678 19.000 -0.814 0.000 0.818 60 A HN 0.556 nan 8.150 nan 0.000 0.445 61 A N -0.223 122.462 122.820 -0.224 0.000 1.930 61 A HA -0.150 4.170 4.320 0.001 0.000 0.217 61 A C 1.927 179.436 177.584 -0.126 0.000 1.175 61 A CA 1.463 53.428 52.037 -0.120 0.000 0.627 61 A CB -0.574 18.365 19.000 -0.101 0.000 0.815 61 A HN 0.579 nan 8.150 nan 0.000 0.443 62 N N -0.123 118.380 118.700 -0.328 0.000 2.309 62 N HA -0.112 4.628 4.740 0.001 0.000 0.182 62 N C 1.258 176.672 175.510 -0.160 0.000 1.018 62 N CA 1.244 54.085 53.050 -0.347 0.000 0.876 62 N CB -0.125 37.881 38.487 -0.802 0.000 0.972 62 N HN 0.659 nan 8.380 nan 0.000 0.434 63 E N -0.039 120.084 120.200 -0.127 0.000 2.474 63 E HA 0.154 4.505 4.350 0.001 0.000 0.194 63 E C -0.035 176.591 176.600 0.043 0.000 1.041 63 E CA 0.141 56.519 56.400 -0.036 0.000 0.874 63 E CB 0.572 30.238 29.700 -0.056 0.000 0.914 63 E HN 0.281 nan 8.360 nan 0.000 0.498 64 I N 1.428 122.058 120.570 0.099 0.000 2.405 64 I HA 0.161 4.331 4.170 0.001 0.000 0.280 64 I C -2.032 174.233 176.117 0.246 0.000 1.027 64 I CA -2.236 59.206 61.300 0.237 0.000 1.161 64 I CB 1.649 39.904 38.000 0.424 0.000 1.300 64 I HN -0.241 nan 8.210 nan 0.000 0.463 65 P HA -0.191 nan 4.420 nan 0.000 0.216 65 P C 1.111 178.546 177.300 0.226 0.000 1.150 65 P CA 1.333 64.520 63.100 0.144 0.000 0.843 65 P CB 0.312 32.111 31.700 0.166 0.000 0.787 66 E N -1.498 118.800 120.200 0.163 0.000 2.209 66 E HA -0.143 4.207 4.350 0.001 0.000 0.196 66 E C 1.375 177.887 176.600 -0.147 0.000 0.993 66 E CA 0.991 57.363 56.400 -0.047 0.000 0.819 66 E CB -0.989 28.380 29.700 -0.551 0.000 0.745 66 E HN 0.338 nan 8.360 nan 0.000 0.477 67 F N -0.154 119.830 119.950 0.057 0.000 2.802 67 F HA 0.078 4.606 4.527 0.001 0.000 0.300 67 F C 1.478 177.266 175.800 -0.021 0.000 1.168 67 F CA 0.606 58.610 58.000 0.007 0.000 1.433 67 F CB 0.188 39.171 39.000 -0.029 0.000 1.115 67 F HN -0.122 nan 8.300 nan 0.000 0.582 68 R N -1.829 118.711 120.500 0.067 0.000 2.476 68 R HA 0.132 4.473 4.340 0.001 0.000 0.276 68 R C -0.612 175.581 176.300 -0.178 0.000 0.941 68 R CA -0.185 55.889 56.100 -0.043 0.000 1.088 68 R CB 0.224 30.484 30.300 -0.066 0.000 1.216 68 R HN 0.170 nan 8.270 nan 0.000 0.533 69 Y N 1.210 121.276 120.300 -0.390 0.000 2.319 69 Y HA 0.258 4.808 4.550 0.001 0.000 0.328 69 Y C 0.776 176.184 175.900 -0.820 0.000 1.133 69 Y CA -0.086 57.535 58.100 -0.799 0.000 1.265 69 Y CB 0.695 38.269 38.460 -1.478 0.000 1.218 69 Y HN -0.279 nan 8.280 nan 0.000 0.508 70 R N 2.740 123.056 120.500 -0.307 0.000 2.855 70 R HA 0.548 4.888 4.340 0.001 0.000 0.266 70 R C -1.481 174.959 176.300 0.234 0.000 1.034 70 R CA -1.121 55.053 56.100 0.123 0.000 0.944 70 R CB 1.871 32.376 30.300 0.342 0.000 1.219 70 R HN 0.668 nan 8.270 nan 0.000 0.474 71 I N 2.405 123.195 120.570 0.367 0.000 2.328 71 I HA 0.098 4.269 4.170 0.001 0.000 0.287 71 I C 0.358 176.696 176.117 0.367 0.000 1.012 71 I CA -0.852 60.633 61.300 0.307 0.000 1.195 71 I CB 1.175 39.356 38.000 0.301 0.000 1.350 71 I HN 0.542 nan 8.210 nan 0.000 0.464 72 D N 7.730 128.275 120.400 0.240 0.000 2.354 72 D HA 0.058 4.698 4.640 0.001 0.000 0.238 72 D C -1.917 174.507 176.300 0.206 0.000 1.250 72 D CA -1.719 52.388 54.000 0.177 0.000 0.911 72 D CB 0.343 41.147 40.800 0.006 0.000 1.163 72 D HN 0.176 nan 8.370 nan 0.000 0.456 73 P HA -0.097 nan 4.420 nan 0.000 0.220 73 P C 0.223 177.579 177.300 0.093 0.000 1.144 73 P CA 1.091 64.268 63.100 0.128 0.000 0.800 73 P CB 0.131 31.852 31.700 0.035 0.000 0.772 74 D N -2.224 118.212 120.400 0.061 0.000 2.328 74 D HA 0.172 4.812 4.640 0.001 0.000 0.221 74 D C 1.528 177.869 176.300 0.068 0.000 1.072 74 D CA 0.639 54.670 54.000 0.052 0.000 0.850 74 D CB -0.351 40.463 40.800 0.023 0.000 0.922 74 D HN 0.086 nan 8.370 nan 0.000 0.516 75 G N 1.188 110.047 108.800 0.099 0.000 2.159 75 G HA2 -0.323 3.638 3.960 0.001 0.000 0.256 75 G HA3 -0.323 3.638 3.960 0.001 0.000 0.256 75 G C 0.393 175.355 174.900 0.103 0.000 0.977 75 G CA -0.293 44.878 45.100 0.118 0.000 0.652 75 G HN 0.302 nan 8.290 nan 0.000 0.531 76 R N -0.042 120.493 120.500 0.058 0.000 2.357 76 R HA 0.490 4.830 4.340 0.001 0.000 0.296 76 R C 0.548 176.828 176.300 -0.033 0.000 1.052 76 R CA -0.652 55.450 56.100 0.003 0.000 0.988 76 R CB 1.608 31.888 30.300 -0.033 0.000 1.025 76 R HN 0.076 nan 8.270 nan 0.000 0.469 77 V N 4.495 124.332 119.914 -0.128 0.000 2.540 77 V HA 0.052 4.172 4.120 0.001 0.000 0.297 77 V C 0.403 176.327 176.094 -0.282 0.000 1.024 77 V CA 0.001 62.156 62.300 -0.241 0.000 1.105 77 V CB 0.599 32.101 31.823 -0.535 0.000 0.938 77 V HN 0.552 nan 8.190 nan 0.000 0.482 78 V N 4.312 124.067 119.914 -0.266 0.000 2.735 78 V HA 0.763 4.884 4.120 0.001 0.000 0.310 78 V C -0.820 174.980 176.094 -0.490 0.000 1.061 78 V CA -1.132 60.948 62.300 -0.367 0.000 0.913 78 V CB 1.873 33.480 31.823 -0.359 0.000 1.005 78 V HN 0.625 nan 8.190 nan 0.000 0.428 79 L N 4.958 125.809 121.223 -0.620 0.000 2.282 79 L HA 0.626 4.967 4.340 0.001 0.000 0.288 79 L C -0.943 175.633 176.870 -0.490 0.000 1.033 79 L CA -0.333 54.070 54.840 -0.728 0.000 0.807 79 L CB 0.821 42.340 42.059 -0.899 0.000 1.209 79 L HN 0.720 nan 8.230 nan 0.000 0.423 80 Y N 3.462 123.553 120.300 -0.348 0.000 2.313 80 Y HA 0.148 4.699 4.550 0.001 0.000 0.332 80 Y C 1.150 176.934 175.900 -0.194 0.000 1.071 80 Y CA -0.085 57.885 58.100 -0.218 0.000 1.169 80 Y CB 1.284 39.652 38.460 -0.153 0.000 1.192 80 Y HN 0.759 nan 8.280 nan 0.000 0.487 81 D N 0.707 121.096 120.400 -0.018 0.000 2.144 81 D HA -0.119 4.521 4.640 0.001 0.000 0.199 81 D C 0.232 176.534 176.300 0.003 0.000 0.984 81 D CA 1.440 55.422 54.000 -0.030 0.000 0.834 81 D CB 0.347 41.132 40.800 -0.025 0.000 0.955 81 D HN 0.490 nan 8.370 nan 0.000 0.465 82 T N -0.756 113.821 114.554 0.039 0.000 2.903 82 T HA 0.531 4.881 4.350 0.001 0.000 0.299 82 T C -1.484 173.205 174.700 -0.018 0.000 1.093 82 T CA -0.796 61.315 62.100 0.019 0.000 1.002 82 T CB 1.123 70.039 68.868 0.080 0.000 1.127 82 T HN -0.157 nan 8.240 nan 0.000 0.488 83 I N 3.237 123.746 120.570 -0.102 0.000 2.533 83 I HA 0.458 4.629 4.170 0.001 0.000 0.290 83 I C -0.392 175.654 176.117 -0.119 0.000 1.056 83 I CA -0.751 60.455 61.300 -0.158 0.000 1.057 83 I CB 2.135 40.025 38.000 -0.182 0.000 1.240 83 I HN 0.645 nan 8.210 nan 0.000 0.423 87 S N 1.589 117.442 115.700 0.255 0.000 2.566 87 S HA 0.643 5.113 4.470 0.001 0.000 0.273 87 S C -2.903 171.800 174.600 0.172 0.000 1.157 87 S CA -0.907 57.449 58.200 0.260 0.000 0.938 87 S CB 2.389 65.853 63.200 0.441 0.000 1.087 87 S HN 0.273 nan 8.310 nan 0.000 0.474 88 P HA 0.254 nan 4.420 nan 0.000 0.269 88 P C -0.425 176.916 177.300 0.069 0.000 1.252 88 P CA -0.257 62.802 63.100 -0.068 0.000 0.780 88 P CB -0.023 31.321 31.700 -0.593 0.000 0.829 98 F N 2.586 122.740 119.950 0.339 0.000 2.507 98 F HA 0.680 5.208 4.527 0.001 0.000 0.328 98 F C -0.259 175.693 175.800 0.254 0.000 1.136 98 F CA -0.564 57.587 58.000 0.251 0.000 0.930 98 F CB 1.974 41.039 39.000 0.107 0.000 1.166 98 F HN 0.716 nan 8.300 nan 0.000 0.436 99 T N 4.555 118.868 114.554 -0.401 0.000 2.751 99 T HA 0.283 4.633 4.350 0.001 0.000 0.290 99 T C 0.232 174.606 174.700 -0.543 0.000 0.919 99 T CA 0.244 62.144 62.100 -0.333 0.000 1.136 99 T CB 0.047 68.798 68.868 -0.195 0.000 0.875 99 T HN 0.717 nan 8.240 nan 0.000 0.532 100 T N 2.684 117.120 114.554 -0.196 0.000 2.912 100 T HA 0.605 4.956 4.350 0.001 0.000 0.288 100 T C -0.500 174.020 174.700 -0.301 0.000 1.030 100 T CA -1.214 60.752 62.100 -0.223 0.000 1.020 100 T CB 1.493 70.300 68.868 -0.101 0.000 1.056 100 T HN 0.573 nan 8.240 nan 0.000 0.480 101 R N 2.250 122.498 120.500 -0.421 0.000 2.393 101 R HA 0.607 4.948 4.340 0.001 0.000 0.310 101 R C -1.597 174.391 176.300 -0.519 0.000 0.968 101 R CA -0.694 55.227 56.100 -0.299 0.000 0.867 101 R CB 0.646 30.847 30.300 -0.164 0.000 1.124 101 R HN 0.610 nan 8.270 nan 0.000 0.450 102 F N 5.896 125.853 119.950 0.012 0.000 2.445 102 F HA 0.397 4.924 4.527 0.001 0.000 0.348 102 F C -1.834 174.008 175.800 0.070 0.000 1.125 102 F CA -2.339 55.666 58.000 0.008 0.000 0.983 102 F CB 1.817 40.842 39.000 0.041 0.000 1.198 102 F HN 0.407 nan 8.300 nan 0.000 0.436 103 P HA -0.039 nan 4.420 nan 0.000 0.271 103 P C -0.882 176.502 177.300 0.141 0.000 1.216 103 P CA -0.117 63.016 63.100 0.054 0.000 0.776 103 P CB 0.792 32.438 31.700 -0.089 0.000 0.881 104 Y N 3.864 124.151 120.300 -0.022 0.000 2.425 104 Y HA 0.143 4.694 4.550 0.001 0.000 0.331 104 Y C 0.167 175.959 175.900 -0.181 0.000 1.157 104 Y CA 0.282 58.403 58.100 0.035 0.000 1.372 104 Y CB 0.132 38.567 38.460 -0.041 0.000 1.253 104 Y HN 0.389 nan 8.280 nan 0.000 0.536 105 H N 5.292 124.156 119.070 -0.344 0.000 2.600 105 H HA 0.193 4.749 4.556 0.001 0.000 0.357 105 H C 0.454 175.348 175.328 -0.724 0.000 1.106 105 H CA -0.769 55.026 56.048 -0.422 0.000 1.193 105 H CB 1.576 31.299 29.762 -0.065 0.000 1.594 105 H HN 0.716 nan 8.280 nan 0.000 0.526 106 N N 0.982 119.438 118.700 -0.407 0.000 2.334 106 N HA -0.155 4.585 4.740 0.001 0.000 0.187 106 N C 0.101 175.655 175.510 0.073 0.000 1.016 106 N CA 1.211 54.186 53.050 -0.125 0.000 0.879 106 N CB 0.138 38.627 38.487 0.003 0.000 0.965 106 N HN 0.610 nan 8.380 nan 0.000 0.438 107 D N -0.764 119.671 120.400 0.059 0.000 2.381 107 D HA 0.096 4.737 4.640 0.001 0.000 0.235 107 D C 0.713 177.002 176.300 -0.019 0.000 1.068 107 D CA -0.610 53.425 54.000 0.059 0.000 0.832 107 D CB 0.630 41.436 40.800 0.009 0.000 1.101 107 D HN -0.157 nan 8.370 nan 0.000 0.515 108 F N 3.476 123.289 119.950 -0.230 0.000 2.091 108 F HA -0.212 4.316 4.527 0.001 0.000 0.299 108 F C 1.506 177.183 175.800 -0.205 0.000 1.103 108 F CA 1.776 59.442 58.000 -0.557 0.000 1.228 108 F CB 0.082 38.855 39.000 -0.378 0.000 0.984 108 F HN 0.418 nan 8.300 nan 0.000 0.477 109 D N -0.377 119.864 120.400 -0.264 0.000 2.117 109 D HA -0.141 4.500 4.640 0.001 0.000 0.198 109 D C 2.283 178.441 176.300 -0.237 0.000 0.982 109 D CA 2.071 55.894 54.000 -0.296 0.000 0.828 109 D CB -0.648 40.082 40.800 -0.116 0.000 0.967 109 D HN 0.326 nan 8.370 nan 0.000 0.464 110 T N 1.037 115.472 114.554 -0.197 0.000 2.622 110 T HA -0.207 4.144 4.350 0.001 0.000 0.266 110 T C 1.813 176.339 174.700 -0.290 0.000 1.047 110 T CA 1.047 62.985 62.100 -0.269 0.000 1.159 110 T CB -0.797 67.865 68.868 -0.342 0.000 0.863 110 T HN 0.138 nan 8.240 nan 0.000 0.422 111 F N 0.960 120.730 119.950 -0.300 0.000 2.063 111 F HA -0.246 4.282 4.527 0.001 0.000 0.298 111 F C 2.273 177.939 175.800 -0.225 0.000 1.109 111 F CA 1.424 59.360 58.000 -0.106 0.000 1.212 111 F CB -0.655 38.268 39.000 -0.128 0.000 0.973 111 F HN 0.161 nan 8.300 nan 0.000 0.480 112 Y N 1.154 121.190 120.300 -0.440 0.000 2.097 112 Y HA -0.328 4.223 4.550 0.001 0.000 0.282 112 Y C 2.669 178.355 175.900 -0.356 0.000 1.152 112 Y CA 2.416 60.208 58.100 -0.515 0.000 1.136 112 Y CB -0.730 37.236 38.460 -0.824 0.000 0.975 112 Y HN 0.227 nan 8.280 nan 0.000 0.498 113 Q N -0.191 119.535 119.800 -0.122 0.000 2.045 113 Q HA -0.280 4.061 4.340 0.001 0.000 0.206 113 Q C 2.323 178.207 176.000 -0.194 0.000 0.991 113 Q CA 2.028 57.765 55.803 -0.109 0.000 0.851 113 Q CB -0.316 28.362 28.738 -0.100 0.000 0.911 113 Q HN 0.598 nan 8.270 nan 0.000 0.418 114 E N -0.077 119.979 120.200 -0.239 0.000 2.077 114 E HA -0.193 4.157 4.350 0.001 0.000 0.193 114 E C 1.930 178.410 176.600 -0.201 0.000 0.989 114 E CA 0.852 57.139 56.400 -0.190 0.000 0.800 114 E CB -0.025 29.603 29.700 -0.120 0.000 0.746 114 E HN 0.343 nan 8.360 nan 0.000 0.452 115 A N 1.420 124.025 122.820 -0.358 0.000 1.902 115 A HA -0.182 4.139 4.320 0.001 0.000 0.217 115 A C 2.113 179.623 177.584 -0.123 0.000 1.181 115 A CA 1.085 52.993 52.037 -0.215 0.000 0.623 115 A CB -0.383 18.237 19.000 -0.635 0.000 0.818 115 A HN 0.099 nan 8.150 nan 0.000 0.443 116 R N -0.540 119.775 120.500 -0.307 0.000 2.081 116 R HA -0.091 4.250 4.340 0.001 0.000 0.235 116 R C 2.136 178.389 176.300 -0.078 0.000 1.131 116 R CA 1.458 57.438 56.100 -0.199 0.000 0.960 116 R CB -0.807 29.349 30.300 -0.239 0.000 0.856 116 R HN 0.591 nan 8.270 nan 0.000 0.436 117 L N 0.313 121.486 121.223 -0.084 0.000 2.012 117 L HA -0.201 4.140 4.340 0.001 0.000 0.210 117 L C 2.487 179.329 176.870 -0.047 0.000 1.073 117 L CA 1.316 56.122 54.840 -0.056 0.000 0.748 117 L CB -0.476 41.546 42.059 -0.062 0.000 0.891 117 L HN 0.136 nan 8.230 nan 0.000 0.431 118 I N -0.305 120.229 120.570 -0.059 0.000 2.286 118 I HA -0.318 3.852 4.170 0.001 0.000 0.248 118 I C 2.393 178.495 176.117 -0.026 0.000 1.115 118 I CA 1.495 62.747 61.300 -0.081 0.000 1.392 118 I CB -0.179 37.700 38.000 -0.202 0.000 1.065 118 I HN 0.183 nan 8.210 nan 0.000 0.418 119 I N 0.312 120.915 120.570 0.054 0.000 2.252 119 I HA -0.270 3.901 4.170 0.001 0.000 0.245 119 I C 2.087 178.230 176.117 0.042 0.000 1.102 119 I CA 1.220 62.579 61.300 0.099 0.000 1.385 119 I CB -0.443 37.647 38.000 0.151 0.000 1.064 119 I HN 0.204 nan 8.210 nan 0.000 0.414 120 D N 1.456 121.865 120.400 0.016 0.000 2.116 120 D HA -0.101 4.540 4.640 0.001 0.000 0.193 120 D C 1.246 177.540 176.300 -0.010 0.000 0.998 120 D CA 1.234 55.236 54.000 0.003 0.000 0.836 120 D CB -0.321 40.477 40.800 -0.003 0.000 0.951 120 D HN 0.324 nan 8.370 nan 0.000 0.449 140 D N 0.682 120.983 120.400 -0.164 0.000 2.374 140 D HA 0.316 4.957 4.640 0.001 0.000 0.240 140 D C 0.245 176.618 176.300 0.122 0.000 1.229 140 D CA -0.348 53.625 54.000 -0.044 0.000 0.895 140 D CB 0.436 41.229 40.800 -0.012 0.000 1.046 140 D HN 0.211 nan 8.370 nan 0.000 0.498 141 Y N 1.137 121.417 120.300 -0.034 0.000 2.584 141 Y HA 0.316 4.867 4.550 0.001 0.000 0.254 141 Y C 1.824 177.382 175.900 -0.571 0.000 1.177 141 Y CA -0.886 57.183 58.100 -0.052 0.000 1.216 141 Y CB 0.383 38.939 38.460 0.159 0.000 1.172 141 Y HN 0.456 nan 8.280 nan 0.000 0.529 142 G N 1.329 109.578 108.800 -0.919 0.000 3.353 142 G HA2 0.404 4.364 3.960 0.001 0.000 0.247 142 G HA3 0.404 4.364 3.960 0.001 0.000 0.247 142 G C -0.171 174.396 174.900 -0.554 0.000 1.025 142 G CA 0.206 44.556 45.100 -1.251 0.000 1.863 142 G HN 0.159 nan 8.290 nan 0.000 0.635 143 L N -0.235 120.697 121.223 -0.485 0.000 2.409 143 L HA 0.686 5.027 4.340 0.001 0.000 0.255 143 L C -0.291 176.352 176.870 -0.378 0.000 1.027 143 L CA -1.370 53.179 54.840 -0.484 0.000 0.834 143 L CB 2.518 44.086 42.059 -0.818 0.000 1.426 143 L HN 0.242 nan 8.230 nan 0.000 0.411 144 I N -0.502 119.910 120.570 -0.263 0.000 2.934 144 I HA 0.672 4.842 4.170 0.001 0.000 0.306 144 I C -1.516 174.558 176.117 -0.072 0.000 1.110 144 I CA -0.924 60.318 61.300 -0.096 0.000 1.019 144 I CB 2.503 40.481 38.000 -0.037 0.000 1.227 144 I HN 0.445 nan 8.210 nan 0.000 0.434 145 L N 4.417 125.679 121.223 0.066 0.000 2.356 145 L HA 0.642 4.983 4.340 0.001 0.000 0.277 145 L C -1.547 175.370 176.870 0.078 0.000 0.996 145 L CA -0.725 54.165 54.840 0.084 0.000 0.822 145 L CB 1.891 44.050 42.059 0.167 0.000 1.256 145 L HN 0.701 nan 8.230 nan 0.000 0.413 146 L N 4.048 125.324 121.223 0.087 0.000 2.341 146 L HA 0.566 4.906 4.340 0.001 0.000 0.278 146 L C -0.579 176.371 176.870 0.133 0.000 1.005 146 L CA -0.034 54.873 54.840 0.111 0.000 0.818 146 L CB 1.988 44.122 42.059 0.126 0.000 1.259 146 L HN 0.632 nan 8.230 nan 0.000 0.418 147 S N 3.923 119.687 115.700 0.107 0.000 2.433 147 S HA 0.807 5.277 4.470 0.001 0.000 0.310 147 S C -0.381 174.319 174.600 0.167 0.000 1.097 147 S CA -0.430 57.816 58.200 0.076 0.000 1.103 147 S CB 1.152 64.338 63.200 -0.023 0.000 0.992 147 S HN 0.791 nan 8.310 nan 0.000 0.469 148 A N 3.703 126.653 122.820 0.217 0.000 2.292 148 A HA 0.690 5.010 4.320 0.001 0.000 0.319 148 A C 0.236 177.946 177.584 0.210 0.000 1.206 148 A CA -0.662 51.557 52.037 0.305 0.000 0.835 148 A CB 0.594 19.881 19.000 0.479 0.000 1.164 148 A HN 0.955 nan 8.150 nan 0.000 0.505 149 T N 0.800 115.499 114.554 0.243 0.000 3.241 149 T HA 0.459 4.810 4.350 0.001 0.000 0.387 149 T C -2.190 172.642 174.700 0.220 0.000 1.451 149 T CA -1.343 60.881 62.100 0.205 0.000 1.363 149 T CB 1.091 70.078 68.868 0.199 0.000 1.074 149 T HN 0.389 nan 8.240 nan 0.000 0.598 150 P HA 0.020 nan 4.420 nan 0.000 0.225 150 P C 0.346 177.751 177.300 0.175 0.000 1.148 150 P CA 0.760 63.996 63.100 0.227 0.000 0.779 150 P CB 0.246 32.102 31.700 0.260 0.000 0.780 151 D N -0.662 119.829 120.400 0.153 0.000 2.340 151 D HA 0.115 4.755 4.640 0.001 0.000 0.217 151 D C 0.258 176.643 176.300 0.141 0.000 1.081 151 D CA 0.124 54.201 54.000 0.128 0.000 0.842 151 D CB 0.409 41.274 40.800 0.108 0.000 0.934 151 D HN 0.176 nan 8.370 nan 0.000 0.511 152 L N 1.126 122.455 121.223 0.176 0.000 2.372 152 L HA 0.293 4.633 4.340 0.001 0.000 0.273 152 L C -1.221 175.783 176.870 0.223 0.000 0.989 152 L CA -1.071 53.894 54.840 0.208 0.000 0.841 152 L CB 1.271 43.467 42.059 0.228 0.000 1.225 152 L HN -0.192 nan 8.230 nan 0.000 0.414 153 Y N 6.209 126.537 120.300 0.047 0.000 2.304 153 Y HA 0.636 5.187 4.550 0.001 0.000 0.327 153 Y C -0.954 174.962 175.900 0.026 0.000 1.209 153 Y CA -0.490 57.562 58.100 -0.080 0.000 1.299 153 Y CB 0.804 39.221 38.460 -0.072 0.000 1.249 153 Y HN 0.540 nan 8.280 nan 0.000 0.519 154 F N 0.764 120.213 119.950 -0.836 0.000 2.654 154 F HA 0.434 4.962 4.527 0.001 0.000 0.308 154 F C 0.073 175.441 175.800 -0.720 0.000 1.108 154 F CA -0.610 57.038 58.000 -0.587 0.000 0.957 154 F CB 0.984 39.837 39.000 -0.244 0.000 1.309 154 F HN 0.359 nan 8.300 nan 0.000 0.446 155 T N -2.374 112.070 114.554 -0.183 0.000 3.040 155 T HA 0.416 4.767 4.350 0.001 0.000 0.250 155 T C 0.209 174.952 174.700 0.072 0.000 1.058 155 T CA 0.391 62.430 62.100 -0.101 0.000 0.988 155 T CB -0.098 68.741 68.868 -0.049 0.000 0.993 155 T HN 0.773 nan 8.240 nan 0.000 0.519 156 S N -0.116 115.687 115.700 0.171 0.000 2.548 156 S HA 0.658 5.128 4.470 0.001 0.000 0.278 156 S C -1.888 172.668 174.600 -0.073 0.000 1.150 156 S CA -0.859 57.388 58.200 0.078 0.000 0.907 156 S CB 1.005 64.215 63.200 0.016 0.000 1.108 156 S HN 0.378 nan 8.310 nan 0.000 0.459 157 I N 3.026 123.496 120.570 -0.167 0.000 2.569 157 I HA 0.422 4.593 4.170 0.001 0.000 0.290 157 I C -0.370 175.662 176.117 -0.142 0.000 1.088 157 I CA -0.525 60.607 61.300 -0.281 0.000 1.047 157 I CB 2.470 40.145 38.000 -0.542 0.000 1.237 157 I HN 0.638 nan 8.210 nan 0.000 0.421 158 T N 3.991 118.477 114.554 -0.115 0.000 2.792 158 T HA 0.656 5.006 4.350 0.001 0.000 0.280 158 T C 0.112 174.764 174.700 -0.081 0.000 0.990 158 T CA -0.484 61.569 62.100 -0.079 0.000 0.960 158 T CB 1.231 70.067 68.868 -0.053 0.000 0.939 158 T HN 0.725 nan 8.240 nan 0.000 0.439 159 G N 2.895 111.651 108.800 -0.073 0.000 2.616 159 G HA2 0.504 4.465 3.960 0.001 0.000 0.268 159 G HA3 0.504 4.465 3.960 0.001 0.000 0.268 159 G C 0.458 175.322 174.900 -0.059 0.000 1.213 159 G CA -0.300 44.758 45.100 -0.070 0.000 0.926 159 G HN 1.103 nan 8.290 nan 0.000 0.523 160 T N -2.019 112.501 114.554 -0.057 0.000 2.748 160 T HA 0.363 4.713 4.350 0.001 0.000 0.304 160 T C 0.011 174.677 174.700 -0.058 0.000 1.041 160 T CA -0.256 61.814 62.100 -0.051 0.000 1.033 160 T CB 1.204 70.045 68.868 -0.046 0.000 0.995 160 T HN 0.570 nan 8.240 nan 0.000 0.536 161 Q N -0.142 119.628 119.800 -0.051 0.000 2.275 161 Q HA 0.211 4.552 4.340 0.001 0.000 0.266 161 Q C 0.642 176.612 176.000 -0.050 0.000 1.002 161 Q CA -0.525 55.244 55.803 -0.056 0.000 0.761 161 Q CB 1.747 30.458 28.738 -0.045 0.000 1.255 161 Q HN 0.962 nan 8.270 nan 0.000 0.446 162 E N 3.433 123.593 120.200 -0.067 0.000 2.028 162 E HA -0.101 4.250 4.350 0.001 0.000 0.191 162 E C -0.236 176.343 176.600 -0.034 0.000 0.988 162 E CA 1.256 57.621 56.400 -0.057 0.000 0.799 162 E CB 0.421 30.069 29.700 -0.087 0.000 0.755 162 E HN 0.603 nan 8.360 nan 0.000 0.447 163 K N -1.690 118.690 120.400 -0.032 0.000 2.466 163 K HA 0.336 4.657 4.320 0.001 0.000 0.260 163 K C 0.631 177.230 176.600 -0.002 0.000 1.011 163 K CA -0.883 55.398 56.287 -0.010 0.000 0.871 163 K CB 1.159 33.659 32.500 0.000 0.000 1.404 163 K HN -0.211 nan 8.250 nan 0.000 0.450 164 R N 0.604 121.112 120.500 0.013 0.000 2.103 164 R HA -0.154 4.186 4.340 0.001 0.000 0.242 164 R C 1.817 178.132 176.300 0.025 0.000 1.142 164 R CA 2.659 58.771 56.100 0.020 0.000 0.960 164 R CB -0.402 29.917 30.300 0.032 0.000 0.858 164 R HN 0.822 nan 8.270 nan 0.000 0.439 165 S N -1.049 114.675 115.700 0.040 0.000 2.555 165 S HA 0.164 4.635 4.470 0.001 0.000 0.230 165 S C 0.790 175.451 174.600 0.103 0.000 0.978 165 S CA 0.334 58.580 58.200 0.076 0.000 0.934 165 S CB 0.289 63.549 63.200 0.100 0.000 0.766 165 S HN 0.694 nan 8.310 nan 0.000 0.533 166 G N 0.944 109.764 108.800 0.034 0.000 2.462 166 G HA2 -0.062 3.899 3.960 0.001 0.000 0.685 166 G HA3 -0.062 3.899 3.960 0.001 0.000 0.685 166 G C -1.245 173.632 174.900 -0.040 0.000 1.295 166 G CA -0.843 44.259 45.100 0.003 0.000 0.941 166 G HN 0.292 nan 8.290 nan 0.000 0.554 167 N N 0.568 119.216 118.700 -0.088 0.000 2.416 167 N HA 0.078 4.818 4.740 0.001 0.000 0.246 167 N C 1.489 176.834 175.510 -0.274 0.000 1.260 167 N CA -0.154 52.774 53.050 -0.203 0.000 0.897 167 N CB 0.310 38.660 38.487 -0.228 0.000 1.110 167 N HN 0.539 nan 8.380 nan 0.000 0.439 168 N N 0.100 118.477 118.700 -0.538 0.000 2.223 168 N HA -0.119 4.622 4.740 0.001 0.000 0.185 168 N C -0.194 175.030 175.510 -0.476 0.000 1.016 168 N CA 1.373 53.957 53.050 -0.776 0.000 0.863 168 N CB -0.148 37.535 38.487 -1.340 0.000 0.983 168 N HN 0.638 nan 8.380 nan 0.000 0.429 169 Y N -2.942 117.250 120.300 -0.181 0.000 2.638 169 Y HA 0.611 5.162 4.550 0.001 0.000 0.335 169 Y C -2.990 172.891 175.900 -0.031 0.000 1.155 169 Y CA -3.099 54.958 58.100 -0.072 0.000 1.046 169 Y CB 0.026 38.434 38.460 -0.086 0.000 1.303 169 Y HN -0.273 nan 8.280 nan 0.000 0.460 170 P HA 0.190 nan 4.420 nan 0.000 0.266 170 P C -0.986 176.391 177.300 0.128 0.000 1.195 170 P CA 0.326 63.499 63.100 0.121 0.000 0.768 170 P CB 0.517 32.280 31.700 0.106 0.000 0.838 171 L N 3.757 125.008 121.223 0.046 0.000 2.333 171 L HA 0.490 4.830 4.340 0.001 0.000 0.280 171 L C -0.342 176.534 176.870 0.010 0.000 1.004 171 L CA -0.768 54.093 54.840 0.036 0.000 0.820 171 L CB 1.200 43.254 42.059 -0.009 0.000 1.247 171 L HN 0.202 nan 8.230 nan 0.000 0.416 172 L N 3.565 124.803 121.223 0.025 0.000 2.323 172 L HA 0.581 4.921 4.340 0.001 0.000 0.265 172 L C -0.393 176.510 176.870 0.055 0.000 1.012 172 L CA -0.343 54.516 54.840 0.032 0.000 0.820 172 L CB 2.085 44.167 42.059 0.038 0.000 1.334 172 L HN 0.499 nan 8.230 nan 0.000 0.427 173 N N 0.894 119.647 118.700 0.089 0.000 2.310 173 N HA 0.738 5.479 4.740 0.001 0.000 0.292 173 N C -1.409 174.282 175.510 0.301 0.000 1.049 173 N CA -0.510 52.614 53.050 0.125 0.000 0.849 173 N CB 2.585 41.039 38.487 -0.054 0.000 1.532 173 N HN 0.647 nan 8.380 nan 0.000 0.479 174 A N 0.925 123.925 122.820 0.300 0.000 2.330 174 A HA 0.877 5.198 4.320 0.001 0.000 0.327 174 A C 0.201 177.952 177.584 0.278 0.000 1.155 174 A CA -0.503 51.664 52.037 0.217 0.000 0.803 174 A CB 1.348 20.361 19.000 0.022 0.000 1.208 174 A HN 0.650 nan 8.150 nan 0.000 0.477 175 G N 0.201 109.027 108.800 0.043 0.000 3.175 175 G HA2 0.527 4.488 3.960 0.001 0.000 0.255 175 G HA3 0.527 4.488 3.960 0.001 0.000 0.255 175 G C -0.415 174.471 174.900 -0.023 0.000 1.352 175 G CA -0.795 44.301 45.100 -0.007 0.000 1.037 175 G HN 0.852 nan 8.290 nan 0.000 0.556 176 K N 0.078 120.506 120.400 0.047 0.000 2.451 176 K HA 0.454 4.774 4.320 0.001 0.000 0.280 176 K C 0.285 176.938 176.600 0.089 0.000 1.020 176 K CA -0.151 56.203 56.287 0.113 0.000 1.008 176 K CB 0.482 33.066 32.500 0.139 0.000 0.917 176 K HN 0.492 nan 8.250 nan 0.000 0.478 177 A N 4.880 127.753 122.820 0.089 0.000 2.409 177 A HA 0.412 4.732 4.320 0.001 0.000 0.262 177 A C -0.626 176.932 177.584 -0.043 0.000 1.113 177 A CA -0.453 51.609 52.037 0.042 0.000 0.790 177 A CB 0.084 19.125 19.000 0.067 0.000 1.046 177 A HN 0.723 nan 8.150 nan 0.000 0.496 178 I N 1.675 122.183 120.570 -0.104 0.000 2.769 178 I HA 0.382 4.553 4.170 0.001 0.000 0.298 178 I C -0.661 175.357 176.117 -0.165 0.000 1.128 178 I CA -0.395 60.789 61.300 -0.194 0.000 1.031 178 I CB 2.157 39.889 38.000 -0.447 0.000 1.235 178 I HN 0.592 nan 8.210 nan 0.000 0.423 179 I N 5.750 126.230 120.570 -0.149 0.000 2.301 179 I HA 0.396 4.566 4.170 0.001 0.000 0.292 179 I C -0.032 176.010 176.117 -0.126 0.000 1.046 179 I CA -0.296 60.935 61.300 -0.115 0.000 1.282 179 I CB 0.449 38.395 38.000 -0.090 0.000 1.409 179 I HN 0.401 nan 8.210 nan 0.000 0.484 180 R N 6.664 127.098 120.500 -0.110 0.000 2.409 180 R HA 0.270 4.610 4.340 0.001 0.000 0.313 180 R C -0.204 176.057 176.300 -0.065 0.000 0.953 180 R CA -0.331 55.709 56.100 -0.101 0.000 0.849 180 R CB 0.656 30.891 30.300 -0.108 0.000 1.171 180 R HN 0.636 nan 8.270 nan 0.000 0.458 181 E N 3.071 123.237 120.200 -0.055 0.000 2.328 181 E HA -0.276 4.075 4.350 0.001 0.000 0.233 181 E C 0.464 177.041 176.600 -0.039 0.000 1.219 181 E CA 0.855 57.231 56.400 -0.041 0.000 0.717 181 E CB -1.100 28.581 29.700 -0.031 0.000 1.210 181 E HN 1.176 nan 8.360 nan 0.000 0.381 182 G N -0.304 108.469 108.800 -0.045 0.000 2.175 182 G HA2 -0.309 3.651 3.960 0.001 0.000 0.244 182 G HA3 -0.309 3.651 3.960 0.001 0.000 0.244 182 G C 0.017 174.890 174.900 -0.044 0.000 0.982 182 G CA 0.258 45.333 45.100 -0.042 0.000 0.641 182 G HN 0.160 nan 8.290 nan 0.000 0.527 183 R N -0.393 120.079 120.500 -0.047 0.000 2.534 183 R HA 0.553 4.893 4.340 0.001 0.000 0.301 183 R C -0.506 175.762 176.300 -0.052 0.000 0.961 183 R CA -1.125 54.949 56.100 -0.043 0.000 0.871 183 R CB 1.783 32.063 30.300 -0.033 0.000 1.170 183 R HN 0.222 nan 8.270 nan 0.000 0.446 184 L N 4.075 125.267 121.223 -0.051 0.000 2.477 184 L HA 0.096 4.436 4.340 0.001 0.000 0.272 184 L C -0.013 176.843 176.870 -0.023 0.000 1.157 184 L CA 0.340 55.148 54.840 -0.053 0.000 0.889 184 L CB 0.495 42.515 42.059 -0.066 0.000 1.158 184 L HN 0.512 nan 8.230 nan 0.000 0.473 188 I N 1.426 122.084 120.570 0.145 0.000 2.447 188 I HA 0.687 4.857 4.170 0.001 0.000 0.287 188 I C 0.416 176.776 176.117 0.404 0.000 1.023 188 I CA -0.463 61.018 61.300 0.301 0.000 1.083 188 I CB 1.964 40.144 38.000 0.299 0.000 1.245 188 I HN 0.651 nan 8.210 nan 0.000 0.434 192 I N -0.979 119.571 120.570 -0.034 0.000 3.145 192 I HA 0.672 4.843 4.170 0.001 0.000 0.313 192 I C -0.454 175.651 176.117 -0.020 0.000 1.122 192 I CA -1.109 60.196 61.300 0.010 0.000 0.987 192 I CB 1.227 39.236 38.000 0.015 0.000 1.236 192 I HN 0.583 nan 8.210 nan 0.000 0.453 193 H N 2.109 121.151 119.070 -0.047 0.000 2.668 193 H HA 0.252 4.809 4.556 0.001 0.000 0.303 193 H C 0.260 175.452 175.328 -0.227 0.000 1.074 193 H CA 0.304 56.259 56.048 -0.156 0.000 1.406 193 H CB 0.654 30.321 29.762 -0.157 0.000 1.442 193 H HN 0.739 nan 8.280 nan 0.000 0.482 194 H N 3.613 122.376 119.070 -0.513 0.000 2.491 194 H HA -0.047 4.510 4.556 0.001 0.000 0.290 194 H C 1.863 176.890 175.328 -0.502 0.000 1.050 194 H CA 1.243 56.902 56.048 -0.649 0.000 1.309 194 H CB -0.167 28.840 29.762 -1.259 0.000 1.392 194 H HN 0.900 nan 8.280 nan 0.000 0.554 195 G N -0.891 107.848 108.800 -0.100 0.000 2.448 195 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 195 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 195 G C 1.084 176.061 174.900 0.128 0.000 1.127 195 G CA 0.474 45.648 45.100 0.123 0.000 0.766 195 G HN 0.300 nan 8.290 nan 0.000 0.552 196 F N -0.073 119.998 119.950 0.201 0.000 2.530 196 F HA 0.470 4.997 4.527 0.001 0.000 0.292 196 F C 0.865 176.550 175.800 -0.192 0.000 1.109 196 F CA -0.762 57.225 58.000 -0.023 0.000 1.450 196 F CB 0.222 39.205 39.000 -0.028 0.000 1.114 196 F HN -0.098 nan 8.300 nan 0.000 0.560 197 I N -0.177 120.440 120.570 0.080 0.000 2.571 197 I HA 0.225 4.396 4.170 0.001 0.000 0.289 197 I C -0.905 175.352 176.117 0.233 0.000 1.115 197 I CA -0.631 60.667 61.300 -0.004 0.000 1.045 197 I CB 1.967 39.818 38.000 -0.249 0.000 1.238 197 I HN -0.234 nan 8.210 nan 0.000 0.424 198 D N 3.430 124.121 120.400 0.487 0.000 2.569 198 D HA 0.306 4.946 4.640 0.001 0.000 0.266 198 D C 1.130 177.536 176.300 0.177 0.000 1.164 198 D CA -0.423 53.756 54.000 0.300 0.000 1.071 198 D CB 1.221 42.146 40.800 0.207 0.000 1.183 198 D HN 0.628 nan 8.370 nan 0.000 0.613 199 G N -0.781 108.088 108.800 0.115 0.000 2.442 199 G HA2 -0.300 3.660 3.960 0.001 0.000 0.219 199 G HA3 -0.300 3.660 3.960 0.001 0.000 0.219 199 G C 1.277 176.230 174.900 0.089 0.000 1.141 199 G CA 0.923 46.079 45.100 0.094 0.000 0.763 199 G HN 0.600 nan 8.290 nan 0.000 0.554 200 H N 0.556 119.573 119.070 -0.089 0.000 2.352 200 H HA -0.132 4.425 4.556 0.001 0.000 0.299 200 H C 2.320 177.593 175.328 -0.092 0.000 1.097 200 H CA 1.953 57.909 56.048 -0.154 0.000 1.311 200 H CB -0.065 29.506 29.762 -0.319 0.000 1.377 200 H HN 0.593 nan 8.280 nan 0.000 0.504 201 H N -0.231 118.915 119.070 0.126 0.000 2.436 201 H HA 0.024 4.580 4.556 0.001 0.000 0.294 201 H C 2.676 178.223 175.328 0.366 0.000 1.048 201 H CA 0.806 56.967 56.048 0.188 0.000 1.353 201 H CB 0.191 30.039 29.762 0.143 0.000 1.414 201 H HN 0.228 nan 8.280 nan 0.000 0.536 202 L N -0.218 121.247 121.223 0.402 0.000 2.093 202 L HA -0.167 4.174 4.340 0.001 0.000 0.208 202 L C 2.619 179.747 176.870 0.429 0.000 1.085 202 L CA 1.225 56.332 54.840 0.445 0.000 0.755 202 L CB -0.340 41.920 42.059 0.335 0.000 0.904 202 L HN 0.302 nan 8.230 nan 0.000 0.435 203 S N 0.258 116.108 115.700 0.251 0.000 2.368 203 S HA -0.177 4.293 4.470 0.001 0.000 0.224 203 S C 1.976 176.653 174.600 0.128 0.000 1.029 203 S CA 1.003 59.310 58.200 0.178 0.000 0.988 203 S CB -0.203 63.034 63.200 0.062 0.000 0.838 203 S HN 0.274 nan 8.310 nan 0.000 0.462 204 L N 0.869 122.121 121.223 0.050 0.000 2.083 204 L HA 0.113 4.453 4.340 0.001 0.000 0.209 204 L C 1.959 178.852 176.870 0.039 0.000 1.083 204 L CA 1.884 56.737 54.840 0.022 0.000 0.752 204 L CB -1.205 40.847 42.059 -0.012 0.000 0.899 204 L HN 0.503 nan 8.230 nan 0.000 0.433 205 F N -0.742 119.167 119.950 -0.067 0.000 2.069 205 F HA -0.313 4.214 4.527 0.001 0.000 0.298 205 F C 2.151 177.777 175.800 -0.290 0.000 1.113 205 F CA 1.967 59.772 58.000 -0.326 0.000 1.214 205 F CB -0.610 37.981 39.000 -0.682 0.000 0.978 205 F HN 0.130 nan 8.300 nan 0.000 0.474 206 Y N 0.580 120.860 120.300 -0.035 0.000 2.181 206 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 206 Y C 2.651 178.461 175.900 -0.150 0.000 1.146 206 Y CA 1.923 59.964 58.100 -0.098 0.000 1.164 206 Y CB -0.629 37.872 38.460 0.069 0.000 0.982 206 Y HN 0.077 nan 8.280 nan 0.000 0.515 207 K N 0.972 121.407 120.400 0.058 0.000 2.032 207 K HA -0.254 4.067 4.320 0.001 0.000 0.209 207 K C 1.896 178.453 176.600 -0.072 0.000 1.048 207 K CA 1.926 58.213 56.287 0.000 0.000 0.927 207 K CB -0.158 32.348 32.500 0.009 0.000 0.712 207 K HN 0.221 nan 8.250 nan 0.000 0.441 208 K N 0.207 120.513 120.400 -0.156 0.000 2.057 208 K HA -0.092 4.229 4.320 0.001 0.000 0.207 208 K C 2.057 178.514 176.600 -0.240 0.000 1.049 208 K CA 1.407 57.578 56.287 -0.194 0.000 0.931 208 K CB -0.036 32.311 32.500 -0.255 0.000 0.714 208 K HN -0.002 nan 8.250 nan 0.000 0.440 209 V N 1.540 121.206 119.914 -0.413 0.000 2.287 209 V HA -0.274 3.847 4.120 0.001 0.000 0.248 209 V C 2.285 178.326 176.094 -0.090 0.000 1.053 209 V CA 1.971 64.063 62.300 -0.347 0.000 1.027 209 V CB -0.404 31.105 31.823 -0.524 0.000 0.646 209 V HN 0.407 nan 8.190 nan 0.000 0.447 210 E N -0.046 120.120 120.200 -0.055 0.000 2.077 210 E HA -0.260 4.090 4.350 0.001 0.000 0.193 210 E C 1.886 178.495 176.600 0.014 0.000 0.989 210 E CA 1.493 57.898 56.400 0.008 0.000 0.800 210 E CB -0.093 29.619 29.700 0.019 0.000 0.746 210 E HN 0.606 nan 8.360 nan 0.000 0.452 211 D N 0.089 120.491 120.400 0.002 0.000 2.133 211 D HA -0.200 4.441 4.640 0.001 0.000 0.195 211 D C 1.595 177.913 176.300 0.031 0.000 0.997 211 D CA 0.910 54.916 54.000 0.010 0.000 0.840 211 D CB -0.436 40.368 40.800 0.005 0.000 0.947 211 D HN 0.240 nan 8.370 nan 0.000 0.452 212 F N 0.469 120.369 119.950 -0.083 0.000 2.293 212 F HA -0.013 4.514 4.527 0.001 0.000 0.300 212 F C 1.949 177.719 175.800 -0.049 0.000 1.086 212 F CA 0.927 58.880 58.000 -0.078 0.000 1.375 212 F CB 0.162 39.098 39.000 -0.107 0.000 1.045 212 F HN -0.097 nan 8.300 nan 0.000 0.516 213 L N -0.206 121.054 121.223 0.061 0.000 2.470 213 L HA 0.061 4.401 4.340 0.001 0.000 0.219 213 L C 1.256 178.133 176.870 0.012 0.000 1.071 213 L CA -0.090 54.785 54.840 0.059 0.000 0.850 213 L CB -0.409 41.746 42.059 0.159 0.000 1.040 213 L HN -0.055 nan 8.230 nan 0.000 0.475 214 K N 0.000 120.397 120.400 -0.006 0.000 2.780 214 K HA 0.000 4.321 4.320 0.001 0.000 0.191 214 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 214 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543