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 2nn6_1_B DATA FIRST_RESID 6 DATA SEQUENCE LSDQGYRVDG RRAGELRKIQ ARMGVFAQAD GSAYIEQGNT KALAVVYGPH DATA SEQUENCE EIRGSRARAL PDRALVNCQY SSATFSTGER KRRPHGDRKS CEMGLQLRQT DATA SEQUENCE FEAAILTQLH PRSQIDIYVQ VLQADGGTYA ACVNAATLAV LDAGIPMRDF DATA SEQUENCE VCACSAGFVD GTALADLSHV EEAAGGPQLA LALLPASGQI ALLEMDARLH DATA SEQUENCE EDHLERVLEA AAQAARDVHT LLDRVVRQHV REASI 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.878 176.870 0.014 0.000 1.165 6 L CA 0.000 54.846 54.840 0.011 0.000 0.813 6 L CB 0.000 42.061 42.059 0.003 0.000 0.961 7 S N -0.432 115.272 115.700 0.008 0.000 2.546 7 S HA 0.776 5.246 4.470 0.000 0.000 0.272 7 S C -1.462 173.145 174.600 0.011 0.000 1.140 7 S CA -0.386 57.824 58.200 0.016 0.000 0.920 7 S CB 2.454 65.656 63.200 0.003 0.000 1.083 7 S HN 0.701 nan 8.310 nan 0.000 0.476 8 D N 0.546 120.970 120.400 0.042 0.000 2.879 8 D HA 0.334 4.974 4.640 0.000 0.000 0.346 8 D C -0.267 176.089 176.300 0.094 0.000 1.390 8 D CA -0.293 53.729 54.000 0.036 0.000 0.838 8 D CB -0.254 40.559 40.800 0.021 0.000 1.416 8 D HN 0.896 nan 8.370 nan 0.000 0.493 9 Q N -1.448 118.395 119.800 0.070 0.000 2.401 9 Q HA -0.132 4.208 4.340 0.000 0.000 0.244 9 Q C 1.001 177.083 176.000 0.137 0.000 0.941 9 Q CA 2.500 58.367 55.803 0.108 0.000 1.179 9 Q CB -2.560 26.256 28.738 0.131 0.000 1.665 9 Q HN 2.063 nan 8.270 nan 0.000 0.547 10 G N -2.019 106.788 108.800 0.012 0.000 2.138 10 G HA2 -0.234 3.726 3.960 0.000 0.000 0.193 10 G HA3 -0.234 3.726 3.960 0.000 0.000 0.193 10 G C -0.503 174.065 174.900 -0.555 0.000 0.998 10 G CA -0.127 44.841 45.100 -0.219 0.000 0.668 10 G HN 0.518 nan 8.290 nan 0.000 0.516 11 Y N -0.006 120.281 120.300 -0.022 0.000 2.317 11 Y HA 0.564 5.114 4.550 0.000 0.000 0.325 11 Y C 0.585 176.474 175.900 -0.020 0.000 1.066 11 Y CA -1.034 57.055 58.100 -0.018 0.000 1.203 11 Y CB 1.113 39.565 38.460 -0.013 0.000 1.127 11 Y HN 0.254 nan 8.280 nan 0.000 0.451 12 R N 1.026 121.561 120.500 0.059 0.000 2.774 12 R HA 0.182 4.522 4.340 0.000 0.000 0.269 12 R C 0.858 177.194 176.300 0.061 0.000 1.068 12 R CA 0.123 56.243 56.100 0.034 0.000 1.180 12 R CB 0.794 31.095 30.300 0.002 0.000 1.077 12 R HN 0.649 nan 8.270 nan 0.000 0.513 13 V N 1.821 121.758 119.914 0.038 0.000 2.324 13 V HA -0.298 3.822 4.120 0.000 0.000 0.250 13 V C 1.609 177.728 176.094 0.042 0.000 1.060 13 V CA 2.167 64.490 62.300 0.038 0.000 1.042 13 V CB -0.632 31.208 31.823 0.029 0.000 0.650 13 V HN 0.784 nan 8.190 nan 0.000 0.450 14 D N 1.010 121.435 120.400 0.042 0.000 2.144 14 D HA 0.052 4.692 4.640 0.000 0.000 0.199 14 D C 1.518 177.849 176.300 0.051 0.000 0.984 14 D CA 1.528 55.553 54.000 0.042 0.000 0.834 14 D CB -0.209 40.614 40.800 0.038 0.000 0.955 14 D HN 0.728 nan 8.370 nan 0.000 0.465 15 G N 1.350 110.193 108.800 0.071 0.000 3.002 15 G HA2 -0.075 3.885 3.960 0.000 0.000 0.224 15 G HA3 -0.075 3.885 3.960 0.000 0.000 0.224 15 G C -0.293 174.673 174.900 0.110 0.000 1.013 15 G CA -0.275 44.892 45.100 0.111 0.000 1.200 15 G HN 0.512 nan 8.290 nan 0.000 0.589 16 R N -0.646 119.909 120.500 0.093 0.000 2.825 16 R HA 0.519 4.859 4.340 0.000 0.000 0.274 16 R C -0.670 175.596 176.300 -0.057 0.000 1.026 16 R CA -1.336 54.779 56.100 0.025 0.000 0.867 16 R CB 0.715 31.025 30.300 0.017 0.000 1.268 16 R HN 0.142 nan 8.270 nan 0.000 0.491 17 R N 0.850 121.283 120.500 -0.111 0.000 2.522 17 R HA 0.120 4.460 4.340 0.000 0.000 0.284 17 R C 0.998 177.243 176.300 -0.091 0.000 1.032 17 R CA 0.768 56.776 56.100 -0.152 0.000 1.049 17 R CB 1.068 31.282 30.300 -0.144 0.000 0.956 17 R HN 0.864 nan 8.270 nan 0.000 0.422 18 A N 2.975 125.738 122.820 -0.094 0.000 2.178 18 A HA -0.078 4.242 4.320 0.000 0.000 0.218 18 A C 1.744 179.294 177.584 -0.057 0.000 1.157 18 A CA 1.716 53.711 52.037 -0.070 0.000 0.689 18 A CB -0.148 18.801 19.000 -0.084 0.000 0.787 18 A HN 0.804 nan 8.150 nan 0.000 0.465 19 G N -0.144 108.619 108.800 -0.062 0.000 2.833 19 G HA2 0.206 4.166 3.960 0.000 0.000 0.210 19 G HA3 0.206 4.166 3.960 0.000 0.000 0.210 19 G C 0.430 175.308 174.900 -0.037 0.000 1.139 19 G CA 0.370 45.443 45.100 -0.046 0.000 0.771 19 G HN 0.743 nan 8.290 nan 0.000 0.535 20 E N 1.761 121.936 120.200 -0.042 0.000 2.167 20 E HA 0.467 4.817 4.350 0.000 0.000 0.284 20 E C 0.291 176.879 176.600 -0.019 0.000 1.016 20 E CA -0.727 55.656 56.400 -0.030 0.000 0.817 20 E CB 1.091 30.771 29.700 -0.034 0.000 1.080 20 E HN 0.129 nan 8.360 nan 0.000 0.397 21 L N 2.602 123.817 121.223 -0.013 0.000 2.294 21 L HA 0.107 4.447 4.340 0.000 0.000 0.203 21 L C 0.910 177.778 176.870 -0.003 0.000 1.150 21 L CA -0.374 54.462 54.840 -0.008 0.000 0.847 21 L CB -0.242 41.812 42.059 -0.009 0.000 1.231 21 L HN 0.678 nan 8.230 nan 0.000 0.568 22 R N -0.593 119.907 120.500 0.000 0.000 2.358 22 R HA 0.406 4.746 4.340 0.000 0.000 0.309 22 R C -1.036 175.266 176.300 0.003 0.000 1.026 22 R CA -1.087 55.016 56.100 0.006 0.000 0.909 22 R CB 0.770 31.078 30.300 0.013 0.000 1.153 22 R HN 0.208 nan 8.270 nan 0.000 0.515 23 K N 2.937 123.340 120.400 0.004 0.000 2.508 23 K HA -0.136 4.184 4.320 0.000 0.000 0.262 23 K C 0.139 176.737 176.600 -0.002 0.000 1.016 23 K CA 1.095 57.384 56.287 0.003 0.000 1.122 23 K CB -0.043 32.462 32.500 0.008 0.000 0.778 23 K HN 0.744 nan 8.250 nan 0.000 0.469 24 I N -0.812 119.752 120.570 -0.010 0.000 2.619 24 I HA 0.376 4.546 4.170 0.000 0.000 0.292 24 I C -0.760 175.345 176.117 -0.021 0.000 1.100 24 I CA -1.082 60.204 61.300 -0.024 0.000 1.043 24 I CB 2.320 40.297 38.000 -0.038 0.000 1.239 24 I HN 0.377 nan 8.210 nan 0.000 0.420 25 Q N 3.858 123.641 119.800 -0.028 0.000 2.345 25 Q HA 0.863 5.203 4.340 0.000 0.000 0.268 25 Q C -0.981 174.989 176.000 -0.049 0.000 1.054 25 Q CA -1.088 54.710 55.803 -0.009 0.000 0.835 25 Q CB 2.836 31.590 28.738 0.027 0.000 1.339 25 Q HN 0.902 nan 8.270 nan 0.000 0.447 26 A N 2.124 124.933 122.820 -0.018 0.000 2.422 26 A HA 0.610 4.930 4.320 0.000 0.000 0.302 26 A C -1.123 176.495 177.584 0.057 0.000 1.041 26 A CA -0.758 51.253 52.037 -0.043 0.000 0.708 26 A CB 1.348 20.313 19.000 -0.057 0.000 1.257 26 A HN 0.686 nan 8.150 nan 0.000 0.414 27 R N 1.939 122.525 120.500 0.144 0.000 2.239 27 R HA 0.452 4.792 4.340 0.000 0.000 0.332 27 R C -0.599 175.754 176.300 0.089 0.000 0.988 27 R CA -0.289 55.912 56.100 0.168 0.000 0.859 27 R CB 1.218 31.668 30.300 0.250 0.000 1.148 27 R HN 0.866 nan 8.270 nan 0.000 0.482 28 M N -1.006 118.606 119.600 0.020 0.000 2.537 28 M HA 0.618 5.098 4.480 0.000 0.000 0.324 28 M C 0.715 176.946 176.300 -0.116 0.000 1.187 28 M CA 0.096 55.340 55.300 -0.094 0.000 0.993 28 M CB 1.866 34.354 32.600 -0.187 0.000 1.666 28 M HN 0.561 nan 8.290 nan 0.000 0.461 29 G N 1.289 109.996 108.800 -0.155 0.000 2.246 29 G HA2 -0.136 3.824 3.960 0.000 0.000 0.273 29 G HA3 -0.136 3.824 3.960 0.000 0.000 0.273 29 G C 0.028 174.927 174.900 -0.002 0.000 1.055 29 G CA 0.165 45.211 45.100 -0.090 0.000 0.851 29 G HN 0.809 nan 8.290 nan 0.000 0.500 30 V N 0.068 119.940 119.914 -0.070 0.000 2.252 30 V HA 0.256 4.376 4.120 0.000 0.000 0.167 30 V C 1.878 178.052 176.094 0.134 0.000 0.936 30 V CA 0.782 63.075 62.300 -0.012 0.000 1.256 30 V CB -0.897 30.773 31.823 -0.255 0.000 0.759 30 V HN 0.380 nan 8.190 nan 0.000 0.449 31 F N 0.624 120.567 119.950 -0.011 0.000 2.623 31 F HA 0.195 4.722 4.527 0.000 0.000 0.386 31 F C 1.170 176.952 175.800 -0.029 0.000 1.068 31 F CA -0.038 57.952 58.000 -0.016 0.000 1.265 31 F CB -0.017 38.975 39.000 -0.013 0.000 1.026 31 F HN 0.344 nan 8.300 nan 0.000 0.568 32 A N 2.595 125.508 122.820 0.156 0.000 2.345 32 A HA 0.049 4.369 4.320 0.000 0.000 0.225 32 A C 1.232 178.843 177.584 0.045 0.000 1.243 32 A CA -0.182 51.894 52.037 0.064 0.000 0.875 32 A CB -0.080 18.951 19.000 0.051 0.000 0.929 32 A HN 0.704 nan 8.150 nan 0.000 0.502 33 Q N -0.258 119.591 119.800 0.082 0.000 2.239 33 Q HA 0.371 4.711 4.340 0.000 0.000 0.219 33 Q C 0.857 176.896 176.000 0.065 0.000 0.901 33 Q CA 0.671 56.521 55.803 0.079 0.000 0.949 33 Q CB 0.211 29.009 28.738 0.100 0.000 1.038 33 Q HN 0.693 nan 8.270 nan 0.000 0.458 34 A N -0.255 122.518 122.820 -0.079 0.000 1.742 34 A HA 0.311 4.631 4.320 0.000 0.000 0.167 34 A C 0.593 177.963 177.584 -0.357 0.000 1.913 34 A CA 0.862 52.653 52.037 -0.411 0.000 1.331 34 A CB 0.768 19.324 19.000 -0.740 0.000 0.968 34 A HN 0.215 nan 8.150 nan 0.000 0.739 35 D N -3.237 116.966 120.400 -0.328 0.000 3.320 35 D HA 0.026 4.666 4.640 0.000 0.000 0.607 35 D C 0.273 176.446 176.300 -0.212 0.000 0.353 35 D CA 1.117 54.992 54.000 -0.207 0.000 1.055 35 D CB -0.965 39.730 40.800 -0.174 0.000 1.333 35 D HN 0.862 nan 8.370 nan 0.000 0.266 36 G N 0.567 109.186 108.800 -0.301 0.000 2.574 36 G HA2 0.587 4.547 3.960 0.000 0.000 0.306 36 G HA3 0.587 4.547 3.960 0.000 0.000 0.306 36 G C -0.729 174.009 174.900 -0.271 0.000 1.334 36 G CA 0.136 45.086 45.100 -0.249 0.000 0.954 36 G HN 0.435 nan 8.290 nan 0.000 0.500 37 S N 0.117 115.682 115.700 -0.225 0.000 2.548 37 S HA 0.898 5.368 4.470 0.000 0.000 0.276 37 S C -0.578 173.902 174.600 -0.201 0.000 1.129 37 S CA -0.558 57.498 58.200 -0.241 0.000 0.931 37 S CB 2.191 65.239 63.200 -0.254 0.000 1.068 37 S HN 1.955 nan 8.310 nan 0.000 0.480 38 A N 1.668 124.378 122.820 -0.183 0.000 2.540 38 A HA 0.726 5.046 4.320 0.000 0.000 0.297 38 A C -1.988 175.580 177.584 -0.028 0.000 1.056 38 A CA -0.677 51.297 52.037 -0.106 0.000 0.700 38 A CB 1.235 20.182 19.000 -0.088 0.000 1.280 38 A HN 1.372 nan 8.150 nan 0.000 0.398 39 Y N 1.849 122.078 120.300 -0.117 0.000 2.425 39 Y HA 0.843 5.393 4.550 0.000 0.000 0.344 39 Y C -0.931 174.954 175.900 -0.026 0.000 0.969 39 Y CA -1.183 56.873 58.100 -0.073 0.000 1.052 39 Y CB 1.436 39.855 38.460 -0.068 0.000 1.215 39 Y HN 0.931 nan 8.280 nan 0.000 0.451 40 I N 4.408 124.392 120.570 -0.976 0.000 3.021 40 I HA 0.383 4.553 4.170 0.000 0.000 0.305 40 I C -2.180 173.532 176.117 -0.676 0.000 1.434 40 I CA -0.638 60.211 61.300 -0.751 0.000 0.969 40 I CB 2.504 40.328 38.000 -0.292 0.000 1.328 40 I HN 0.809 nan 8.210 nan 0.000 0.486 41 E N 4.745 124.710 120.200 -0.393 0.000 2.287 41 E HA 0.319 4.669 4.350 0.000 0.000 0.274 41 E C -1.749 174.797 176.600 -0.090 0.000 0.896 41 E CA -0.870 55.416 56.400 -0.190 0.000 0.788 41 E CB 1.624 31.250 29.700 -0.123 0.000 1.244 41 E HN 0.454 nan 8.360 nan 0.000 0.408 42 Q N 2.479 122.252 119.800 -0.046 0.000 2.641 42 Q HA 0.229 4.569 4.340 0.000 0.000 0.225 42 Q C 0.894 176.895 176.000 0.003 0.000 1.309 42 Q CA 0.713 56.504 55.803 -0.020 0.000 0.935 42 Q CB 0.458 29.193 28.738 -0.005 0.000 1.557 42 Q HN 0.985 nan 8.270 nan 0.000 0.563 43 G N 3.399 112.198 108.800 -0.001 0.000 5.206 43 G HA2 -0.398 3.562 3.960 0.000 0.000 0.328 43 G HA3 -0.398 3.562 3.960 0.000 0.000 0.328 43 G C 0.549 175.465 174.900 0.026 0.000 1.382 43 G CA 0.579 45.688 45.100 0.015 0.000 0.994 43 G HN 0.572 nan 8.290 nan 0.000 0.800 44 N N 1.426 120.149 118.700 0.039 0.000 2.517 44 N HA 0.451 5.191 4.740 0.000 0.000 0.285 44 N C -1.042 174.508 175.510 0.067 0.000 1.528 44 N CA 0.559 53.640 53.050 0.051 0.000 0.892 44 N CB 0.948 39.465 38.487 0.049 0.000 1.356 44 N HN 0.504 nan 8.380 nan 0.000 0.495 45 T N -0.033 114.556 114.554 0.058 0.000 2.847 45 T HA 0.486 4.836 4.350 0.000 0.000 0.291 45 T C -0.561 174.171 174.700 0.053 0.000 0.998 45 T CA -0.622 61.523 62.100 0.075 0.000 0.967 45 T CB 1.473 70.383 68.868 0.070 0.000 0.954 45 T HN -0.145 nan 8.240 nan 0.000 0.441 46 K N 1.839 122.297 120.400 0.096 0.000 2.316 46 K HA 0.944 5.264 4.320 0.000 0.000 0.251 46 K C -0.798 175.895 176.600 0.155 0.000 0.934 46 K CA -0.651 55.703 56.287 0.111 0.000 0.802 46 K CB 2.256 34.896 32.500 0.234 0.000 1.171 46 K HN 0.784 nan 8.250 nan 0.000 0.426 47 A N 2.026 124.929 122.820 0.138 0.000 2.605 47 A HA 0.677 4.997 4.320 0.000 0.000 0.294 47 A C -1.866 175.831 177.584 0.189 0.000 1.062 47 A CA -0.749 51.389 52.037 0.170 0.000 0.682 47 A CB 0.944 20.030 19.000 0.144 0.000 1.278 47 A HN 0.506 nan 8.150 nan 0.000 0.410 48 L N 1.205 122.539 121.223 0.186 0.000 2.333 48 L HA 0.754 5.094 4.340 0.000 0.000 0.280 48 L C 0.245 177.161 176.870 0.076 0.000 1.004 48 L CA -0.512 54.414 54.840 0.143 0.000 0.820 48 L CB 2.006 44.142 42.059 0.128 0.000 1.247 48 L HN 0.937 nan 8.230 nan 0.000 0.416 49 A N 4.014 126.845 122.820 0.019 0.000 2.318 49 A HA 0.853 5.173 4.320 0.000 0.000 0.317 49 A C -0.921 176.617 177.584 -0.076 0.000 1.159 49 A CA -0.490 51.546 52.037 -0.001 0.000 0.799 49 A CB 1.461 20.458 19.000 -0.005 0.000 1.194 49 A HN 0.393 nan 8.150 nan 0.000 0.479 50 V N 2.429 122.302 119.914 -0.069 0.000 2.735 50 V HA 0.699 4.819 4.120 0.000 0.000 0.310 50 V C -0.403 175.559 176.094 -0.220 0.000 1.061 50 V CA -0.631 61.576 62.300 -0.155 0.000 0.913 50 V CB 1.643 33.403 31.823 -0.105 0.000 1.005 50 V HN 0.901 nan 8.190 nan 0.000 0.428 51 V N 4.572 124.299 119.914 -0.312 0.000 2.914 51 V HA 0.719 4.839 4.120 0.000 0.000 0.314 51 V C -1.899 173.957 176.094 -0.396 0.000 1.084 51 V CA -0.434 61.688 62.300 -0.296 0.000 0.963 51 V CB 2.352 34.024 31.823 -0.251 0.000 1.025 51 V HN 0.754 nan 8.190 nan 0.000 0.432 52 Y N 3.280 123.472 120.300 -0.180 0.000 2.376 52 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 52 Y C 1.004 176.899 175.900 -0.008 0.000 0.965 52 Y CA 0.086 58.137 58.100 -0.081 0.000 1.078 52 Y CB 1.860 40.268 38.460 -0.087 0.000 1.193 52 Y HN 0.942 nan 8.280 nan 0.000 0.452 53 G N 3.064 111.918 108.800 0.089 0.000 3.077 53 G HA2 -0.038 3.922 3.960 0.000 0.000 0.259 53 G HA3 -0.038 3.922 3.960 0.000 0.000 0.259 53 G C -2.369 172.584 174.900 0.089 0.000 1.268 53 G CA -0.937 44.197 45.100 0.056 0.000 0.944 53 G HN 0.482 nan 8.290 nan 0.000 0.632 54 P HA 0.080 nan 4.420 nan 0.000 0.231 54 P C 0.122 177.427 177.300 0.008 0.000 1.756 54 P CA -0.024 63.043 63.100 -0.055 0.000 0.990 54 P CB -0.619 31.054 31.700 -0.046 0.000 1.973 55 H N -0.023 119.065 119.070 0.030 0.000 2.790 55 H HA 0.219 4.775 4.556 0.000 0.000 0.358 55 H C 0.000 175.349 175.328 0.034 0.000 1.103 55 H CA -0.405 55.665 56.048 0.037 0.000 1.426 55 H CB 1.007 30.791 29.762 0.037 0.000 1.424 55 H HN 0.231 nan 8.280 nan 0.000 0.599 56 E N 1.780 122.027 120.200 0.080 0.000 2.413 56 E HA 0.014 4.364 4.350 0.000 0.000 0.263 56 E C -0.023 176.592 176.600 0.026 0.000 1.015 56 E CA -0.675 55.738 56.400 0.021 0.000 0.916 56 E CB 0.415 30.148 29.700 0.054 0.000 0.947 56 E HN 0.448 nan 8.360 nan 0.000 0.440 57 I N 4.613 125.168 120.570 -0.026 0.000 3.298 57 I HA -0.256 3.914 4.170 0.000 0.000 0.327 57 I C 1.376 177.542 176.117 0.082 0.000 1.247 57 I CA 0.998 62.297 61.300 -0.001 0.000 1.416 57 I CB -0.535 37.468 38.000 0.005 0.000 1.360 57 I HN 0.411 nan 8.210 nan 0.000 0.507 58 R N 4.798 125.391 120.500 0.155 0.000 2.221 58 R HA 0.445 4.785 4.340 0.000 0.000 0.157 58 R C 0.723 177.069 176.300 0.077 0.000 0.876 58 R CA 0.008 56.194 56.100 0.142 0.000 1.500 58 R CB -0.426 29.975 30.300 0.168 0.000 1.353 58 R HN 0.769 nan 8.270 nan 0.000 0.598 59 G N 0.482 109.315 108.800 0.055 0.000 2.472 59 G HA2 -0.165 3.795 3.960 0.000 0.000 0.232 59 G HA3 -0.165 3.795 3.960 0.000 0.000 0.232 59 G C 0.109 175.027 174.900 0.030 0.000 1.029 59 G CA 1.188 46.306 45.100 0.031 0.000 0.882 59 G HN 0.582 nan 8.290 nan 0.000 0.455 60 S N -0.003 115.709 115.700 0.019 0.000 3.667 60 S HA -0.209 4.261 4.470 0.000 0.000 0.405 60 S C 1.867 176.478 174.600 0.019 0.000 0.913 60 S CA 1.173 59.383 58.200 0.016 0.000 1.288 60 S CB -0.747 62.462 63.200 0.015 0.000 0.905 60 S HN 1.252 nan 8.310 nan 0.000 0.550 61 R N 1.430 121.942 120.500 0.019 0.000 2.350 61 R HA -0.100 4.240 4.340 0.000 0.000 0.246 61 R C 1.710 178.020 176.300 0.016 0.000 1.182 61 R CA 2.398 58.510 56.100 0.019 0.000 1.030 61 R CB -0.883 29.427 30.300 0.017 0.000 0.861 61 R HN 0.807 nan 8.270 nan 0.000 0.483 62 A N 1.376 124.204 122.820 0.014 0.000 2.918 62 A HA -0.107 4.213 4.320 0.000 0.000 0.167 62 A C -0.085 177.506 177.584 0.012 0.000 1.069 62 A CA 0.943 52.987 52.037 0.011 0.000 0.981 62 A CB -0.822 18.184 19.000 0.010 0.000 0.875 62 A HN 0.581 nan 8.150 nan 0.000 0.559 63 R N -0.711 119.797 120.500 0.012 0.000 2.478 63 R HA 0.172 4.512 4.340 0.000 0.000 0.277 63 R C -0.301 176.006 176.300 0.012 0.000 0.913 63 R CA 0.759 56.866 56.100 0.013 0.000 1.125 63 R CB -0.551 29.758 30.300 0.015 0.000 0.863 63 R HN 1.296 nan 8.270 nan 0.000 0.426 64 A N 4.969 127.796 122.820 0.010 0.000 3.068 64 A HA 0.198 4.518 4.320 0.000 0.000 0.269 64 A C -0.163 177.426 177.584 0.008 0.000 1.259 64 A CA -0.771 51.271 52.037 0.008 0.000 0.938 64 A CB 0.491 19.496 19.000 0.007 0.000 1.433 64 A HN 0.691 nan 8.150 nan 0.000 0.664 65 L N 2.642 123.871 121.223 0.010 0.000 2.737 65 L HA -0.013 4.327 4.340 0.000 0.000 0.275 65 L C -0.817 176.061 176.870 0.013 0.000 1.179 65 L CA -0.511 54.337 54.840 0.013 0.000 0.970 65 L CB 0.578 42.647 42.059 0.017 0.000 1.268 65 L HN 0.523 nan 8.230 nan 0.000 0.485 66 P HA -0.154 nan 4.420 nan 0.000 0.203 66 P C 1.034 178.341 177.300 0.012 0.000 1.211 66 P CA 1.042 64.149 63.100 0.010 0.000 0.913 66 P CB -0.086 31.619 31.700 0.008 0.000 0.745 67 D N 1.372 121.778 120.400 0.010 0.000 2.558 67 D HA -0.233 4.407 4.640 0.000 0.000 0.190 67 D C 0.859 177.167 176.300 0.014 0.000 1.047 67 D CA 1.595 55.600 54.000 0.009 0.000 0.880 67 D CB -0.546 40.260 40.800 0.010 0.000 0.926 67 D HN 0.439 nan 8.370 nan 0.000 0.465 68 R N -0.108 120.406 120.500 0.024 0.000 2.939 68 R HA 0.736 5.076 4.340 0.000 0.000 0.254 68 R C 0.268 176.597 176.300 0.049 0.000 1.123 68 R CA -0.576 55.547 56.100 0.039 0.000 1.020 68 R CB 1.282 31.608 30.300 0.043 0.000 1.206 68 R HN 0.066 nan 8.270 nan 0.000 0.491 69 A N 0.959 123.827 122.820 0.080 0.000 2.291 69 A HA 0.355 4.675 4.320 0.000 0.000 0.268 69 A C -0.106 177.497 177.584 0.030 0.000 1.579 69 A CA -0.157 51.923 52.037 0.072 0.000 0.854 69 A CB -0.041 19.018 19.000 0.098 0.000 1.370 69 A HN 0.594 nan 8.150 nan 0.000 0.576 70 L N -2.745 118.480 121.223 0.004 0.000 2.491 70 L HA 0.654 4.994 4.340 0.000 0.000 0.254 70 L C -1.705 175.162 176.870 -0.006 0.000 1.048 70 L CA -0.797 54.044 54.840 0.002 0.000 0.855 70 L CB 2.293 44.346 42.059 -0.011 0.000 1.466 70 L HN 0.485 nan 8.230 nan 0.000 0.409 71 V N 1.563 121.487 119.914 0.017 0.000 2.888 71 V HA 0.615 4.735 4.120 0.000 0.000 0.309 71 V C -1.144 174.981 176.094 0.051 0.000 1.114 71 V CA -0.742 61.570 62.300 0.020 0.000 0.940 71 V CB 2.142 33.990 31.823 0.043 0.000 1.021 71 V HN 0.727 nan 8.190 nan 0.000 0.426 72 N N 1.199 119.936 118.700 0.061 0.000 2.308 72 N HA 0.690 5.430 4.740 0.000 0.000 0.283 72 N C -1.882 173.739 175.510 0.185 0.000 1.105 72 N CA -0.101 53.035 53.050 0.143 0.000 0.840 72 N CB 2.235 40.851 38.487 0.214 0.000 1.633 72 N HN 0.762 nan 8.380 nan 0.000 0.476 73 C N 1.865 121.310 119.300 0.243 0.000 2.752 73 C HA 0.414 4.874 4.460 0.000 0.000 0.360 73 C C -0.940 174.232 174.990 0.304 0.000 1.081 73 C CA -0.657 58.534 59.018 0.289 0.000 1.272 73 C CB 1.321 29.135 27.740 0.123 0.000 1.754 73 C HN 0.602 nan 8.230 nan 0.000 0.483 74 Q N 1.644 121.689 119.800 0.408 0.000 2.282 74 Q HA 0.613 4.953 4.340 0.000 0.000 0.260 74 Q C -1.138 174.999 176.000 0.227 0.000 0.964 74 Q CA -0.257 55.637 55.803 0.153 0.000 0.880 74 Q CB 1.546 30.160 28.738 -0.207 0.000 1.286 74 Q HN 0.714 nan 8.270 nan 0.000 0.445 75 Y N 0.913 121.251 120.300 0.064 0.000 2.391 75 Y HA 0.724 5.274 4.550 0.000 0.000 0.341 75 Y C -1.084 174.842 175.900 0.044 0.000 0.965 75 Y CA -0.511 57.632 58.100 0.072 0.000 1.067 75 Y CB 1.462 39.976 38.460 0.090 0.000 1.199 75 Y HN 0.658 nan 8.280 nan 0.000 0.450 76 S N 2.824 118.017 115.700 -0.846 0.000 2.550 76 S HA 0.697 5.167 4.470 0.000 0.000 0.270 76 S C -1.254 172.938 174.600 -0.680 0.000 1.145 76 S CA -1.030 56.799 58.200 -0.618 0.000 0.852 76 S CB 1.622 64.660 63.200 -0.270 0.000 1.119 76 S HN 0.669 nan 8.310 nan 0.000 0.465 77 S N 0.286 115.740 115.700 -0.410 0.000 2.542 77 S HA 0.761 5.231 4.470 0.000 0.000 0.293 77 S C -0.199 174.299 174.600 -0.171 0.000 1.089 77 S CA -0.411 57.653 58.200 -0.226 0.000 0.961 77 S CB 1.265 64.404 63.200 -0.102 0.000 1.062 77 S HN 1.498 nan 8.310 nan 0.000 0.483 78 A N 2.730 125.471 122.820 -0.132 0.000 2.524 78 A HA 0.330 4.651 4.320 0.000 0.000 0.250 78 A C 1.626 178.947 177.584 -0.438 0.000 1.078 78 A CA 0.465 52.310 52.037 -0.320 0.000 0.761 78 A CB -0.494 18.456 19.000 -0.083 0.000 1.012 78 A HN 1.264 nan 8.150 nan 0.000 0.500 79 T N 0.251 114.432 114.554 -0.622 0.000 2.869 79 T HA -0.217 4.133 4.350 0.000 0.000 0.270 79 T C 0.880 175.429 174.700 -0.252 0.000 1.082 79 T CA 2.124 63.987 62.100 -0.394 0.000 1.123 79 T CB -0.667 68.001 68.868 -0.333 0.000 0.856 79 T HN 0.913 nan 8.240 nan 0.000 0.499 80 F N 0.148 120.111 119.950 0.022 0.000 2.717 80 F HA 0.578 5.105 4.527 0.000 0.000 0.297 80 F C 2.336 178.153 175.800 0.029 0.000 1.113 80 F CA -0.702 57.311 58.000 0.022 0.000 1.319 80 F CB -0.930 38.080 39.000 0.018 0.000 1.097 80 F HN 0.143 nan 8.300 nan 0.000 0.595 81 S N 0.721 116.685 115.700 0.440 0.000 2.423 81 S HA -0.179 4.291 4.470 0.000 0.000 0.238 81 S C 1.496 176.209 174.600 0.189 0.000 1.028 81 S CA 1.709 60.098 58.200 0.316 0.000 1.000 81 S CB -0.980 62.342 63.200 0.203 0.000 0.797 81 S HN 0.706 nan 8.310 nan 0.000 0.487 82 T N -2.179 112.462 114.554 0.146 0.000 3.018 82 T HA 0.549 4.899 4.350 0.000 0.000 0.338 82 T C 1.589 176.336 174.700 0.077 0.000 1.208 82 T CA 0.146 62.312 62.100 0.110 0.000 0.963 82 T CB -0.129 68.795 68.868 0.093 0.000 1.697 82 T HN 0.153 nan 8.240 nan 0.000 0.560 83 G N -0.558 108.265 108.800 0.039 0.000 2.417 83 G HA2 0.122 4.082 3.960 0.000 0.000 0.212 83 G HA3 0.122 4.082 3.960 0.000 0.000 0.212 83 G C 1.231 176.154 174.900 0.039 0.000 1.187 83 G CA 0.399 45.504 45.100 0.008 0.000 0.804 83 G HN 0.771 nan 8.290 nan 0.000 0.534 84 E N -1.114 119.114 120.200 0.046 0.000 2.799 84 E HA 0.498 4.848 4.350 0.000 0.000 0.298 84 E C 0.349 176.990 176.600 0.068 0.000 0.805 84 E CA -0.519 55.912 56.400 0.051 0.000 1.265 84 E CB 0.515 30.236 29.700 0.035 0.000 2.052 84 E HN 0.080 nan 8.360 nan 0.000 0.541 85 R N 0.207 120.734 120.500 0.045 0.000 4.287 85 R HA 0.173 4.513 4.340 0.000 0.000 0.240 85 R C -1.904 174.400 176.300 0.006 0.000 1.008 85 R CA -0.155 55.962 56.100 0.028 0.000 1.248 85 R CB 0.759 31.087 30.300 0.047 0.000 1.227 85 R HN 0.096 nan 8.270 nan 0.000 0.590 86 K N 2.204 122.596 120.400 -0.013 0.000 2.430 86 K HA 0.481 4.801 4.320 0.000 0.000 0.268 86 K C -0.933 175.652 176.600 -0.024 0.000 1.043 86 K CA -1.179 55.100 56.287 -0.013 0.000 0.899 86 K CB 1.891 34.392 32.500 0.001 0.000 1.472 86 K HN 0.424 nan 8.250 nan 0.000 0.451 87 R N 1.931 122.425 120.500 -0.010 0.000 2.296 87 R HA 0.152 4.492 4.340 0.000 0.000 0.323 87 R C 0.967 177.279 176.300 0.019 0.000 1.067 87 R CA -0.237 55.868 56.100 0.008 0.000 0.946 87 R CB 0.491 30.813 30.300 0.036 0.000 0.991 87 R HN 0.339 nan 8.270 nan 0.000 0.448 88 R N 3.208 123.701 120.500 -0.012 0.000 2.075 88 R HA -0.028 4.312 4.340 0.000 0.000 0.226 88 R C -0.908 175.388 176.300 -0.007 0.000 1.114 88 R CA 0.936 57.020 56.100 -0.027 0.000 0.972 88 R CB -0.946 29.307 30.300 -0.077 0.000 0.869 88 R HN 0.540 nan 8.270 nan 0.000 0.437 89 P HA -0.005 nan 4.420 nan 0.000 0.249 89 P C 0.795 178.090 177.300 -0.008 0.000 1.229 89 P CA 0.992 64.082 63.100 -0.016 0.000 0.788 89 P CB 0.158 31.838 31.700 -0.032 0.000 1.072 90 H N 0.281 119.341 119.070 -0.017 0.000 2.460 90 H HA 0.234 4.790 4.556 0.000 0.000 0.297 90 H C 1.598 176.925 175.328 -0.002 0.000 1.023 90 H CA 1.259 57.302 56.048 -0.009 0.000 1.321 90 H CB -0.058 29.699 29.762 -0.009 0.000 1.455 90 H HN 0.057 nan 8.280 nan 0.000 0.539 91 G N 0.704 109.597 108.800 0.156 0.000 3.379 91 G HA2 -0.055 3.905 3.960 0.000 0.000 0.253 91 G HA3 -0.055 3.905 3.960 0.000 0.000 0.253 91 G C 0.537 175.482 174.900 0.074 0.000 1.262 91 G CA -0.117 45.043 45.100 0.100 0.000 0.959 91 G HN 0.255 nan 8.290 nan 0.000 0.524 92 D N 1.592 122.029 120.400 0.061 0.000 2.170 92 D HA -0.197 4.443 4.640 0.000 0.000 0.193 92 D C 2.465 178.801 176.300 0.061 0.000 1.004 92 D CA 0.762 54.789 54.000 0.046 0.000 0.860 92 D CB -0.082 40.729 40.800 0.018 0.000 0.931 92 D HN 0.335 nan 8.370 nan 0.000 0.448 93 R N 0.574 121.107 120.500 0.055 0.000 2.224 93 R HA -0.267 4.073 4.340 0.000 0.000 0.255 93 R C 2.219 178.556 176.300 0.062 0.000 1.130 93 R CA 1.979 58.110 56.100 0.051 0.000 0.957 93 R CB -0.322 30.006 30.300 0.046 0.000 0.907 93 R HN 0.320 nan 8.270 nan 0.000 0.446 94 K N 0.135 120.580 120.400 0.076 0.000 1.967 94 K HA -0.120 4.200 4.320 0.000 0.000 0.212 94 K C 2.449 179.128 176.600 0.132 0.000 1.044 94 K CA 1.743 58.084 56.287 0.090 0.000 0.942 94 K CB -0.344 32.219 32.500 0.105 0.000 0.726 94 K HN 0.249 nan 8.250 nan 0.000 0.440 95 S N 1.847 117.669 115.700 0.203 0.000 2.389 95 S HA -0.313 4.157 4.470 0.000 0.000 0.229 95 S C 2.642 177.402 174.600 0.267 0.000 1.048 95 S CA 1.900 60.319 58.200 0.365 0.000 1.117 95 S CB -1.672 61.674 63.200 0.244 0.000 1.020 95 S HN 0.572 nan 8.310 nan 0.000 0.430 96 C N 1.813 121.207 119.300 0.155 0.000 2.367 96 C HA -0.096 4.364 4.460 0.000 0.000 0.276 96 C C 2.629 177.677 174.990 0.097 0.000 1.195 96 C CA 1.221 60.306 59.018 0.111 0.000 1.756 96 C CB -1.843 25.938 27.740 0.067 0.000 2.046 96 C HN 0.657 nan 8.230 nan 0.000 0.453 97 E N 0.404 120.648 120.200 0.073 0.000 2.065 97 E HA -0.329 4.021 4.350 0.000 0.000 0.201 97 E C 2.101 178.726 176.600 0.042 0.000 1.016 97 E CA 2.264 58.691 56.400 0.045 0.000 0.818 97 E CB -0.381 29.337 29.700 0.030 0.000 0.749 97 E HN 0.677 nan 8.360 nan 0.000 0.453 98 M N 0.243 119.870 119.600 0.045 0.000 2.082 98 M HA -0.150 4.330 4.480 0.000 0.000 0.258 98 M C 2.118 178.442 176.300 0.040 0.000 1.071 98 M CA 2.421 57.711 55.300 -0.017 0.000 1.103 98 M CB -1.145 31.363 32.600 -0.154 0.000 1.307 98 M HN 0.143 nan 8.290 nan 0.000 0.409 99 G N 0.202 109.073 108.800 0.118 0.000 2.574 99 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 99 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 99 G C 1.551 176.539 174.900 0.146 0.000 1.173 99 G CA 1.575 46.776 45.100 0.168 0.000 0.772 99 G HN 0.539 nan 8.290 nan 0.000 0.585 100 L N 0.025 121.314 121.223 0.111 0.000 1.997 100 L HA -0.262 4.078 4.340 0.000 0.000 0.216 100 L C 3.254 180.194 176.870 0.116 0.000 1.074 100 L CA 1.966 56.866 54.840 0.100 0.000 0.763 100 L CB -0.738 41.360 42.059 0.065 0.000 0.890 100 L HN 0.358 nan 8.230 nan 0.000 0.434 101 Q N -0.414 119.444 119.800 0.096 0.000 2.118 101 Q HA -0.260 4.081 4.340 0.000 0.000 0.211 101 Q C 2.277 178.404 176.000 0.212 0.000 0.998 101 Q CA 1.425 57.291 55.803 0.105 0.000 0.872 101 Q CB -0.319 28.454 28.738 0.058 0.000 0.925 101 Q HN 0.440 nan 8.270 nan 0.000 0.414 102 L N 0.763 122.148 121.223 0.270 0.000 1.970 102 L HA -0.210 4.130 4.340 0.000 0.000 0.212 102 L C 2.447 179.615 176.870 0.497 0.000 1.071 102 L CA 1.862 56.958 54.840 0.425 0.000 0.751 102 L CB -1.412 40.857 42.059 0.349 0.000 0.889 102 L HN 0.312 nan 8.230 nan 0.000 0.432 103 R N -0.198 120.490 120.500 0.312 0.000 2.154 103 R HA -0.290 4.050 4.340 0.000 0.000 0.236 103 R C 2.172 178.636 176.300 0.273 0.000 1.121 103 R CA 2.015 58.277 56.100 0.269 0.000 0.915 103 R CB -0.819 29.579 30.300 0.163 0.000 0.856 103 R HN 0.458 nan 8.270 nan 0.000 0.431 104 Q N 0.591 120.491 119.800 0.166 0.000 2.028 104 Q HA -0.278 4.062 4.340 0.000 0.000 0.213 104 Q C 2.104 178.150 176.000 0.076 0.000 1.017 104 Q CA 3.244 59.108 55.803 0.101 0.000 0.875 104 Q CB -0.456 28.316 28.738 0.057 0.000 0.962 104 Q HN 0.607 nan 8.270 nan 0.000 0.413 105 T N -1.047 113.510 114.554 0.007 0.000 2.594 105 T HA -0.252 4.098 4.350 0.000 0.000 0.266 105 T C 1.535 176.060 174.700 -0.292 0.000 1.070 105 T CA 2.313 64.279 62.100 -0.224 0.000 1.166 105 T CB -1.035 67.538 68.868 -0.491 0.000 0.862 105 T HN 0.407 nan 8.240 nan 0.000 0.436 106 F N 1.747 121.717 119.950 0.033 0.000 2.335 106 F HA 0.317 4.844 4.527 0.000 0.000 0.296 106 F C 2.704 178.519 175.800 0.024 0.000 1.091 106 F CA 0.259 58.273 58.000 0.024 0.000 1.399 106 F CB -0.931 38.078 39.000 0.016 0.000 1.067 106 F HN 0.229 nan 8.300 nan 0.000 0.520 107 E N 0.858 121.217 120.200 0.265 0.000 2.233 107 E HA -0.265 4.085 4.350 0.000 0.000 0.199 107 E C 2.152 178.810 176.600 0.096 0.000 1.004 107 E CA 1.252 57.744 56.400 0.152 0.000 0.819 107 E CB -0.098 29.678 29.700 0.127 0.000 0.738 107 E HN 0.394 nan 8.360 nan 0.000 0.478 108 A N 0.749 123.610 122.820 0.069 0.000 1.831 108 A HA 0.329 4.649 4.320 0.000 0.000 0.213 108 A C 1.289 178.899 177.584 0.044 0.000 1.223 108 A CA 0.866 52.925 52.037 0.036 0.000 0.604 108 A CB -0.324 18.677 19.000 0.001 0.000 0.878 108 A HN 0.297 nan 8.150 nan 0.000 0.450 109 A N -1.283 121.559 122.820 0.038 0.000 2.260 109 A HA 0.686 5.006 4.320 0.000 0.000 0.308 109 A C 0.013 177.663 177.584 0.110 0.000 1.254 109 A CA 0.149 52.219 52.037 0.054 0.000 0.874 109 A CB 0.725 19.740 19.000 0.025 0.000 1.153 109 A HN 1.114 nan 8.150 nan 0.000 0.527 110 I N 1.364 121.997 120.570 0.105 0.000 5.332 110 I HA 0.026 4.197 4.170 0.000 0.000 0.359 110 I C -0.637 175.533 176.117 0.089 0.000 0.818 110 I CA 0.455 61.821 61.300 0.111 0.000 1.686 110 I CB -0.044 38.033 38.000 0.129 0.000 2.801 110 I HN 0.509 nan 8.210 nan 0.000 0.907 111 L N 1.275 122.556 121.223 0.096 0.000 3.783 111 L HA -0.153 4.187 4.340 0.000 0.000 0.409 111 L C 1.216 178.196 176.870 0.183 0.000 1.223 111 L CA 1.209 56.120 54.840 0.118 0.000 0.888 111 L CB -3.061 39.074 42.059 0.125 0.000 2.018 111 L HN 0.533 nan 8.230 nan 0.000 0.780 112 T N -4.428 110.210 114.554 0.140 0.000 3.118 112 T HA -0.194 4.156 4.350 0.000 0.000 0.269 112 T C 1.370 176.157 174.700 0.145 0.000 1.166 112 T CA 1.146 63.341 62.100 0.158 0.000 1.073 112 T CB -0.071 68.848 68.868 0.085 0.000 0.884 112 T HN 0.397 nan 8.240 nan 0.000 0.550 113 Q N 0.567 120.432 119.800 0.109 0.000 2.482 113 Q HA 0.259 4.599 4.340 0.000 0.000 0.209 113 Q C 0.936 176.932 176.000 -0.007 0.000 0.961 113 Q CA 0.647 56.478 55.803 0.047 0.000 0.945 113 Q CB -0.412 28.347 28.738 0.035 0.000 1.012 113 Q HN 0.669 nan 8.270 nan 0.000 0.515 114 L N -0.173 121.020 121.223 -0.051 0.000 3.393 114 L HA 0.282 4.622 4.340 0.000 0.000 0.319 114 L C -0.502 175.931 176.870 -0.729 0.000 1.309 114 L CA -0.197 54.453 54.840 -0.316 0.000 0.962 114 L CB 0.544 42.395 42.059 -0.346 0.000 1.391 114 L HN 0.153 nan 8.230 nan 0.000 0.607 115 H N -0.240 118.829 119.070 -0.002 0.000 3.186 115 H HA 0.178 4.734 4.556 0.000 0.000 0.219 115 H C -2.594 172.726 175.328 -0.013 0.000 1.393 115 H CA -1.302 54.741 56.048 -0.009 0.000 1.183 115 H CB 0.655 30.409 29.762 -0.013 0.000 2.346 115 H HN 0.019 nan 8.280 nan 0.000 0.535 116 P HA -0.092 nan 4.420 nan 0.000 0.263 116 P C 0.676 177.992 177.300 0.026 0.000 1.168 116 P CA 0.651 63.765 63.100 0.024 0.000 0.759 116 P CB 0.938 32.639 31.700 0.002 0.000 0.782 117 R N -0.612 119.900 120.500 0.019 0.000 4.070 117 R HA -0.169 4.171 4.340 0.000 0.000 0.439 117 R C 0.525 176.817 176.300 -0.013 0.000 0.831 117 R CA 1.564 57.666 56.100 0.004 0.000 1.684 117 R CB -2.219 28.084 30.300 0.005 0.000 2.331 117 R HN 0.556 nan 8.270 nan 0.000 0.477 118 S N 1.108 116.811 115.700 0.006 0.000 2.558 118 S HA -0.000 4.470 4.470 0.000 0.000 0.287 118 S C 0.167 174.700 174.600 -0.112 0.000 1.321 118 S CA 0.101 58.281 58.200 -0.033 0.000 1.048 118 S CB 1.127 64.367 63.200 0.066 0.000 0.844 118 S HN 0.136 nan 8.310 nan 0.000 0.512 119 Q N 1.902 121.532 119.800 -0.284 0.000 2.347 119 Q HA 0.406 4.746 4.340 0.000 0.000 0.265 119 Q C -1.739 174.035 176.000 -0.376 0.000 1.024 119 Q CA -0.519 55.099 55.803 -0.309 0.000 0.731 119 Q CB 0.907 29.452 28.738 -0.322 0.000 1.245 119 Q HN 0.530 nan 8.270 nan 0.000 0.472 120 I N 4.436 124.909 120.570 -0.163 0.000 2.339 120 I HA 0.219 4.389 4.170 0.000 0.000 0.290 120 I C -0.527 175.556 176.117 -0.055 0.000 0.994 120 I CA -0.521 60.722 61.300 -0.096 0.000 1.191 120 I CB 1.463 39.384 38.000 -0.131 0.000 1.343 120 I HN 0.348 nan 8.210 nan 0.000 0.458 121 D N 7.108 127.489 120.400 -0.031 0.000 2.375 121 D HA 0.624 5.264 4.640 0.000 0.000 0.247 121 D C -0.672 175.340 176.300 -0.480 0.000 1.061 121 D CA -0.406 53.503 54.000 -0.151 0.000 0.834 121 D CB 1.798 42.591 40.800 -0.011 0.000 1.247 121 D HN 0.096 nan 8.370 nan 0.000 0.489 122 I N 1.694 121.972 120.570 -0.488 0.000 2.447 122 I HA 0.304 4.474 4.170 0.000 0.000 0.287 122 I C -0.945 175.043 176.117 -0.216 0.000 1.023 122 I CA -0.742 60.293 61.300 -0.441 0.000 1.083 122 I CB 1.174 38.956 38.000 -0.363 0.000 1.245 122 I HN 0.293 nan 8.210 nan 0.000 0.434 123 Y N 4.664 124.986 120.300 0.036 0.000 2.393 123 Y HA 0.832 5.382 4.550 0.000 0.000 0.341 123 Y C -0.258 175.676 175.900 0.057 0.000 0.988 123 Y CA -1.511 56.622 58.100 0.056 0.000 1.078 123 Y CB 2.082 40.587 38.460 0.076 0.000 1.203 123 Y HN 0.162 nan 8.280 nan 0.000 0.453 124 V N 2.231 122.302 119.914 0.261 0.000 2.735 124 V HA 0.462 4.582 4.120 0.000 0.000 0.310 124 V C -0.957 175.230 176.094 0.156 0.000 1.061 124 V CA -0.835 61.590 62.300 0.207 0.000 0.913 124 V CB 1.872 33.838 31.823 0.239 0.000 1.005 124 V HN 0.695 nan 8.190 nan 0.000 0.428 125 Q N 2.189 122.057 119.800 0.113 0.000 2.347 125 Q HA 0.618 4.958 4.340 0.000 0.000 0.271 125 Q C -1.565 174.486 176.000 0.085 0.000 1.064 125 Q CA -0.484 55.333 55.803 0.023 0.000 0.800 125 Q CB 2.246 31.009 28.738 0.042 0.000 1.304 125 Q HN 0.539 nan 8.270 nan 0.000 0.438 126 V N 6.761 126.694 119.914 0.033 0.000 2.385 126 V HA 0.180 4.300 4.120 0.000 0.000 0.269 126 V C 0.768 176.934 176.094 0.120 0.000 1.043 126 V CA 0.052 62.425 62.300 0.123 0.000 0.906 126 V CB 0.660 32.571 31.823 0.146 0.000 0.995 126 V HN 0.886 nan 8.190 nan 0.000 0.467 127 L N 3.255 124.584 121.223 0.176 0.000 2.130 127 L HA 0.250 4.590 4.340 0.000 0.000 0.200 127 L C 1.061 178.074 176.870 0.237 0.000 1.075 127 L CA 0.820 55.792 54.840 0.219 0.000 0.768 127 L CB 0.033 42.242 42.059 0.251 0.000 0.933 127 L HN 0.539 nan 8.230 nan 0.000 0.451 128 Q N 0.360 120.279 119.800 0.198 0.000 2.303 128 Q HA 0.564 4.904 4.340 0.000 0.000 0.267 128 Q C -1.276 174.817 176.000 0.155 0.000 1.011 128 Q CA -0.484 55.424 55.803 0.175 0.000 0.740 128 Q CB 2.262 31.086 28.738 0.144 0.000 1.250 128 Q HN 0.265 nan 8.270 nan 0.000 0.458 129 A N 2.886 125.804 122.820 0.163 0.000 2.320 129 A HA 0.408 4.728 4.320 0.000 0.000 0.287 129 A C -0.387 177.318 177.584 0.201 0.000 1.181 129 A CA -0.082 52.062 52.037 0.178 0.000 0.831 129 A CB 0.473 19.590 19.000 0.194 0.000 1.102 129 A HN 0.700 nan 8.150 nan 0.000 0.513 130 D N 1.581 122.107 120.400 0.210 0.000 3.220 130 D HA 0.418 5.058 4.640 0.000 0.000 0.309 130 D C 0.128 176.547 176.300 0.198 0.000 1.276 130 D CA 1.072 55.222 54.000 0.250 0.000 0.736 130 D CB -0.129 40.759 40.800 0.147 0.000 1.304 130 D HN 1.492 nan 8.370 nan 0.000 0.582 131 G N -0.310 108.567 108.800 0.128 0.000 2.764 131 G HA2 0.360 4.320 3.960 0.000 0.000 0.686 131 G HA3 0.360 4.320 3.960 0.000 0.000 0.686 131 G C 0.891 175.809 174.900 0.030 0.000 1.258 131 G CA 0.139 45.240 45.100 0.002 0.000 0.846 131 G HN 1.290 nan 8.290 nan 0.000 0.596 132 G N 0.464 109.274 108.800 0.016 0.000 2.179 132 G HA2 -0.099 3.861 3.960 0.000 0.000 0.257 132 G HA3 -0.099 3.861 3.960 0.000 0.000 0.257 132 G C 1.599 176.537 174.900 0.063 0.000 1.010 132 G CA 1.641 46.767 45.100 0.044 0.000 0.736 132 G HN 2.220 nan 8.290 nan 0.000 0.513 133 T N -0.545 114.050 114.554 0.069 0.000 2.594 133 T HA -0.405 3.945 4.350 0.000 0.000 0.266 133 T C 1.807 176.546 174.700 0.066 0.000 1.070 133 T CA 2.268 64.420 62.100 0.087 0.000 1.166 133 T CB -0.463 68.468 68.868 0.105 0.000 0.862 133 T HN 0.814 nan 8.240 nan 0.000 0.436 134 Y N 2.595 122.859 120.300 -0.061 0.000 2.014 134 Y HA -0.146 4.404 4.550 0.000 0.000 0.270 134 Y C 2.702 178.573 175.900 -0.049 0.000 1.145 134 Y CA 1.413 59.457 58.100 -0.093 0.000 1.106 134 Y CB -1.172 37.231 38.460 -0.095 0.000 0.968 134 Y HN 0.196 nan 8.280 nan 0.000 0.484 135 A N 0.828 123.587 122.820 -0.102 0.000 2.054 135 A HA -0.252 4.068 4.320 0.000 0.000 0.223 135 A C 2.373 179.830 177.584 -0.212 0.000 1.169 135 A CA 2.335 54.249 52.037 -0.204 0.000 0.655 135 A CB -1.662 17.355 19.000 0.027 0.000 0.812 135 A HN 0.772 nan 8.150 nan 0.000 0.462 136 A N -0.566 122.179 122.820 -0.126 0.000 1.828 136 A HA -0.180 4.140 4.320 0.000 0.000 0.215 136 A C 2.315 179.840 177.584 -0.098 0.000 1.203 136 A CA 1.683 53.671 52.037 -0.082 0.000 0.614 136 A CB -1.463 17.525 19.000 -0.020 0.000 0.844 136 A HN 0.799 nan 8.150 nan 0.000 0.445 137 C N -0.687 118.559 119.300 -0.090 0.000 2.410 137 C HA -0.017 4.443 4.460 0.000 0.000 0.281 137 C C 2.579 177.536 174.990 -0.054 0.000 1.318 137 C CA 0.543 59.542 59.018 -0.032 0.000 1.776 137 C CB -1.715 26.034 27.740 0.015 0.000 1.942 137 C HN 0.405 nan 8.230 nan 0.000 0.508 138 V N 3.213 122.987 119.914 -0.234 0.000 2.219 138 V HA -0.296 3.824 4.120 0.000 0.000 0.248 138 V C 2.354 178.440 176.094 -0.013 0.000 1.053 138 V CA 2.589 64.749 62.300 -0.233 0.000 1.009 138 V CB -0.640 30.867 31.823 -0.526 0.000 0.636 138 V HN 0.644 nan 8.190 nan 0.000 0.445 139 N N 0.861 119.522 118.700 -0.064 0.000 2.148 139 N HA -0.089 4.651 4.740 0.000 0.000 0.186 139 N C 2.036 177.571 175.510 0.043 0.000 1.031 139 N CA 1.467 54.520 53.050 0.006 0.000 0.848 139 N CB -0.623 37.841 38.487 -0.039 0.000 1.005 139 N HN 0.451 nan 8.380 nan 0.000 0.427 140 A N 1.702 124.518 122.820 -0.007 0.000 1.954 140 A HA -0.217 4.103 4.320 0.000 0.000 0.222 140 A C 2.475 180.065 177.584 0.009 0.000 1.199 140 A CA 2.689 54.719 52.037 -0.013 0.000 0.657 140 A CB -1.003 17.987 19.000 -0.017 0.000 0.823 140 A HN 0.448 nan 8.150 nan 0.000 0.463 141 A N -1.770 121.077 122.820 0.046 0.000 1.854 141 A HA 0.022 4.342 4.320 0.000 0.000 0.214 141 A C 2.281 179.904 177.584 0.065 0.000 1.192 141 A CA 2.149 54.195 52.037 0.014 0.000 0.611 141 A CB -1.367 17.646 19.000 0.022 0.000 0.832 141 A HN 0.458 nan 8.150 nan 0.000 0.442 142 T N 1.650 116.346 114.554 0.236 0.000 2.592 142 T HA -0.272 4.078 4.350 0.000 0.000 0.267 142 T C 1.810 176.608 174.700 0.163 0.000 1.060 142 T CA 2.153 64.424 62.100 0.286 0.000 1.167 142 T CB -0.924 68.120 68.868 0.293 0.000 0.863 142 T HN 0.478 nan 8.240 nan 0.000 0.431 143 L N 1.271 122.566 121.223 0.120 0.000 2.012 143 L HA -0.082 4.258 4.340 0.000 0.000 0.210 143 L C 3.100 179.932 176.870 -0.063 0.000 1.073 143 L CA 1.510 56.359 54.840 0.016 0.000 0.748 143 L CB -1.347 40.711 42.059 -0.001 0.000 0.891 143 L HN 0.224 nan 8.230 nan 0.000 0.431 144 A N 0.430 123.210 122.820 -0.066 0.000 1.915 144 A HA -0.202 4.118 4.320 0.000 0.000 0.220 144 A C 2.418 179.920 177.584 -0.136 0.000 1.198 144 A CA 2.602 54.566 52.037 -0.122 0.000 0.647 144 A CB -1.122 17.799 19.000 -0.131 0.000 0.825 144 A HN 0.235 nan 8.150 nan 0.000 0.456 145 V N 0.250 120.102 119.914 -0.103 0.000 2.323 145 V HA -0.217 3.903 4.120 0.000 0.000 0.244 145 V C 2.516 178.555 176.094 -0.093 0.000 1.041 145 V CA 1.750 63.989 62.300 -0.100 0.000 1.025 145 V CB -0.802 30.984 31.823 -0.061 0.000 0.656 145 V HN 0.621 nan 8.190 nan 0.000 0.451 146 L N 0.460 121.634 121.223 -0.081 0.000 2.123 146 L HA -0.311 4.029 4.340 0.000 0.000 0.217 146 L C 2.274 179.053 176.870 -0.152 0.000 1.081 146 L CA 2.331 57.090 54.840 -0.135 0.000 0.772 146 L CB -1.013 40.916 42.059 -0.216 0.000 0.890 146 L HN 0.458 nan 8.230 nan 0.000 0.437 147 D N 0.654 120.954 120.400 -0.167 0.000 2.084 147 D HA -0.149 4.491 4.640 0.000 0.000 0.196 147 D C 1.937 178.157 176.300 -0.133 0.000 0.985 147 D CA 1.284 55.174 54.000 -0.184 0.000 0.826 147 D CB 0.005 40.683 40.800 -0.203 0.000 0.978 147 D HN 0.253 nan 8.370 nan 0.000 0.456 148 A N -0.480 122.261 122.820 -0.132 0.000 2.250 148 A HA 0.327 4.647 4.320 0.000 0.000 0.208 148 A C 1.951 179.486 177.584 -0.083 0.000 1.254 148 A CA 0.936 52.904 52.037 -0.114 0.000 0.858 148 A CB -1.431 17.486 19.000 -0.139 0.000 0.820 148 A HN 0.443 nan 8.150 nan 0.000 0.484 149 G N 0.357 109.109 108.800 -0.080 0.000 2.359 149 G HA2 -0.351 3.609 3.960 0.000 0.000 0.311 149 G HA3 -0.351 3.609 3.960 0.000 0.000 0.311 149 G C 0.502 175.380 174.900 -0.036 0.000 1.025 149 G CA 0.970 46.035 45.100 -0.059 0.000 0.694 149 G HN 0.711 nan 8.290 nan 0.000 0.542 150 I N 2.338 122.881 120.570 -0.044 0.000 3.076 150 I HA -0.025 4.145 4.170 0.000 0.000 0.321 150 I C -0.791 175.329 176.117 0.005 0.000 1.216 150 I CA -0.791 60.488 61.300 -0.036 0.000 1.460 150 I CB -0.048 37.893 38.000 -0.099 0.000 1.313 150 I HN 0.070 nan 8.210 nan 0.000 0.546 151 P HA 0.108 nan 4.420 nan 0.000 0.268 151 P C -0.848 176.493 177.300 0.068 0.000 1.208 151 P CA 0.079 63.219 63.100 0.066 0.000 0.777 151 P CB 0.883 32.644 31.700 0.102 0.000 0.875 152 M N -0.547 119.092 119.600 0.066 0.000 2.471 152 M HA 0.424 4.904 4.480 0.000 0.000 0.284 152 M C 0.690 177.034 176.300 0.074 0.000 1.203 152 M CA -1.040 54.307 55.300 0.079 0.000 0.915 152 M CB 2.479 35.138 32.600 0.098 0.000 1.734 152 M HN 0.073 nan 8.290 nan 0.000 0.485 153 R N 0.677 121.218 120.500 0.069 0.000 2.097 153 R HA -0.106 4.234 4.340 0.000 0.000 0.236 153 R C 0.127 176.465 176.300 0.063 0.000 1.135 153 R CA 2.695 58.828 56.100 0.055 0.000 0.934 153 R CB -0.167 30.158 30.300 0.043 0.000 0.846 153 R HN 0.850 nan 8.270 nan 0.000 0.431 154 D N -2.663 117.786 120.400 0.081 0.000 2.610 154 D HA 0.165 4.805 4.640 0.000 0.000 0.271 154 D C -1.684 174.737 176.300 0.201 0.000 1.174 154 D CA -0.777 53.290 54.000 0.111 0.000 0.949 154 D CB 1.059 41.894 40.800 0.059 0.000 1.430 154 D HN -0.167 nan 8.370 nan 0.000 0.467 155 F N 2.200 122.177 119.950 0.044 0.000 2.405 155 F HA 0.611 5.138 4.527 0.000 0.000 0.355 155 F C -1.359 174.479 175.800 0.063 0.000 1.121 155 F CA -0.794 57.246 58.000 0.068 0.000 1.112 155 F CB 0.699 39.767 39.000 0.113 0.000 1.126 155 F HN 0.131 nan 8.300 nan 0.000 0.481 156 V N 5.139 125.020 119.914 -0.055 0.000 2.823 156 V HA 0.605 4.725 4.120 0.000 0.000 0.312 156 V C -0.750 175.146 176.094 -0.331 0.000 1.072 156 V CA -0.748 61.404 62.300 -0.247 0.000 0.937 156 V CB 1.715 33.456 31.823 -0.137 0.000 1.013 156 V HN 0.983 nan 8.190 nan 0.000 0.430 157 C N 2.043 121.160 119.300 -0.304 0.000 2.797 157 C HA 0.957 5.417 4.460 0.000 0.000 0.306 157 C C 0.137 175.034 174.990 -0.156 0.000 1.207 157 C CA -1.075 57.798 59.018 -0.242 0.000 1.507 157 C CB 0.964 28.538 27.740 -0.277 0.000 2.028 157 C HN 1.075 nan 8.230 nan 0.000 0.475 158 A N 0.643 123.382 122.820 -0.134 0.000 2.337 158 A HA 0.870 5.190 4.320 0.000 0.000 0.329 158 A C -0.522 177.049 177.584 -0.022 0.000 1.146 158 A CA -0.254 51.751 52.037 -0.053 0.000 0.800 158 A CB 0.642 19.624 19.000 -0.030 0.000 1.220 158 A HN 1.030 nan 8.150 nan 0.000 0.472 159 C N 0.222 119.531 119.300 0.015 0.000 2.771 159 C HA 0.882 5.342 4.460 0.000 0.000 0.333 159 C C 0.546 175.559 174.990 0.039 0.000 1.267 159 C CA -0.394 58.633 59.018 0.014 0.000 1.721 159 C CB 2.069 29.807 27.740 -0.003 0.000 2.222 159 C HN 0.929 nan 8.230 nan 0.000 0.485 160 S N 0.185 115.902 115.700 0.028 0.000 2.648 160 S HA 0.893 5.363 4.470 0.000 0.000 0.305 160 S C -0.807 173.804 174.600 0.018 0.000 1.094 160 S CA -0.545 57.671 58.200 0.027 0.000 0.983 160 S CB 1.712 64.927 63.200 0.025 0.000 1.101 160 S HN 1.174 nan 8.310 nan 0.000 0.514 161 A N 0.838 123.671 122.820 0.021 0.000 2.497 161 A HA 0.718 5.038 4.320 0.000 0.000 0.280 161 A C -0.250 177.361 177.584 0.046 0.000 1.065 161 A CA -0.527 51.527 52.037 0.030 0.000 0.781 161 A CB 0.785 19.806 19.000 0.034 0.000 1.289 161 A HN 1.012 nan 8.150 nan 0.000 0.415 162 G N 0.487 109.313 108.800 0.044 0.000 2.415 162 G HA2 0.580 4.540 3.960 0.000 0.000 0.327 162 G HA3 0.580 4.540 3.960 0.000 0.000 0.327 162 G C -1.105 173.849 174.900 0.090 0.000 1.182 162 G CA -0.549 44.590 45.100 0.064 0.000 0.924 162 G HN 0.828 nan 8.290 nan 0.000 0.470 163 F N 3.794 123.723 119.950 -0.035 0.000 2.332 163 F HA 0.649 5.176 4.527 0.000 0.000 0.368 163 F C -0.576 175.179 175.800 -0.075 0.000 1.110 163 F CA -0.478 57.479 58.000 -0.071 0.000 1.087 163 F CB 1.255 40.200 39.000 -0.092 0.000 1.235 163 F HN 0.309 nan 8.300 nan 0.000 0.470 164 V N 4.051 123.746 119.914 -0.365 0.000 3.078 164 V HA 0.311 4.431 4.120 0.000 0.000 0.311 164 V C -0.746 175.124 176.094 -0.373 0.000 1.138 164 V CA -1.218 60.949 62.300 -0.222 0.000 1.007 164 V CB 1.979 33.745 31.823 -0.096 0.000 1.045 164 V HN 0.645 nan 8.190 nan 0.000 0.432 165 D N 2.392 122.669 120.400 -0.206 0.000 2.697 165 D HA -0.180 4.460 4.640 0.000 0.000 0.235 165 D C 1.295 177.411 176.300 -0.306 0.000 1.167 165 D CA 1.407 55.298 54.000 -0.180 0.000 0.656 165 D CB -0.858 39.857 40.800 -0.142 0.000 1.025 165 D HN 1.544 nan 8.370 nan 0.000 0.419 166 G N 0.291 108.873 108.800 -0.363 0.000 2.337 166 G HA2 -0.330 3.630 3.960 0.000 0.000 0.290 166 G HA3 -0.330 3.630 3.960 0.000 0.000 0.290 166 G C 0.529 174.938 174.900 -0.818 0.000 1.003 166 G CA 1.468 46.311 45.100 -0.430 0.000 0.825 166 G HN 0.956 nan 8.290 nan 0.000 0.509 167 T N -3.740 110.105 114.554 -1.183 0.000 2.896 167 T HA 0.810 5.160 4.350 0.000 0.000 0.297 167 T C -0.316 173.923 174.700 -0.769 0.000 1.108 167 T CA -0.059 61.570 62.100 -0.786 0.000 1.004 167 T CB 2.241 70.881 68.868 -0.380 0.000 1.159 167 T HN 1.566 nan 8.240 nan 0.000 0.499 168 A N 1.830 124.444 122.820 -0.344 0.000 2.260 168 A HA 0.716 5.036 4.320 0.000 0.000 0.308 168 A C -0.860 176.663 177.584 -0.102 0.000 1.254 168 A CA -0.653 51.304 52.037 -0.133 0.000 0.874 168 A CB -0.246 18.757 19.000 0.006 0.000 1.153 168 A HN 0.664 nan 8.150 nan 0.000 0.527 169 L N 1.632 122.812 121.223 -0.072 0.000 2.342 169 L HA 0.799 5.139 4.340 0.000 0.000 0.271 169 L C 0.414 177.273 176.870 -0.020 0.000 1.008 169 L CA -0.208 54.600 54.840 -0.053 0.000 0.818 169 L CB 1.857 43.883 42.059 -0.055 0.000 1.296 169 L HN 0.742 nan 8.230 nan 0.000 0.427 170 A N 0.821 123.630 122.820 -0.018 0.000 2.342 170 A HA 0.662 4.983 4.320 0.000 0.000 0.323 170 A C -0.384 177.198 177.584 -0.004 0.000 1.125 170 A CA -0.279 51.755 52.037 -0.006 0.000 0.785 170 A CB 0.758 19.752 19.000 -0.009 0.000 1.221 170 A HN 0.843 nan 8.150 nan 0.000 0.463 171 D N 0.925 121.327 120.400 0.003 0.000 2.872 171 D HA -0.113 4.527 4.640 0.000 0.000 0.248 171 D C -0.891 175.415 176.300 0.009 0.000 1.104 171 D CA 0.372 54.376 54.000 0.007 0.000 0.784 171 D CB -1.543 39.260 40.800 0.004 0.000 1.036 171 D HN 0.418 nan 8.370 nan 0.000 0.426 172 L N 1.639 122.866 121.223 0.007 0.000 2.698 172 L HA 0.154 4.494 4.340 0.000 0.000 0.272 172 L C 1.988 178.864 176.870 0.010 0.000 1.154 172 L CA 0.602 55.446 54.840 0.006 0.000 0.964 172 L CB -0.346 41.713 42.059 0.000 0.000 1.272 172 L HN 0.359 nan 8.230 nan 0.000 0.483 173 S N 2.550 118.266 115.700 0.027 0.000 2.459 173 S HA -0.091 4.379 4.470 0.000 0.000 0.231 173 S C 1.430 176.064 174.600 0.058 0.000 1.353 173 S CA 0.452 58.684 58.200 0.052 0.000 0.988 173 S CB -0.059 63.183 63.200 0.070 0.000 0.860 173 S HN 0.732 nan 8.310 nan 0.000 0.494 174 H N 0.030 119.119 119.070 0.032 0.000 2.329 174 H HA 0.090 4.646 4.556 0.000 0.000 0.306 174 H C 2.224 177.571 175.328 0.031 0.000 1.062 174 H CA 1.739 57.808 56.048 0.035 0.000 1.364 174 H CB -0.755 29.031 29.762 0.040 0.000 1.409 174 H HN 0.353 nan 8.280 nan 0.000 0.519 175 V N 2.554 122.624 119.914 0.259 0.000 2.278 175 V HA -0.300 3.820 4.120 0.000 0.000 0.251 175 V C 2.634 178.795 176.094 0.112 0.000 1.062 175 V CA 2.437 64.841 62.300 0.173 0.000 1.038 175 V CB -0.588 31.293 31.823 0.096 0.000 0.646 175 V HN 0.562 nan 8.190 nan 0.000 0.447 176 E N 0.606 120.848 120.200 0.070 0.000 2.152 176 E HA -0.224 4.126 4.350 0.000 0.000 0.192 176 E C 1.850 178.461 176.600 0.019 0.000 0.983 176 E CA 1.240 57.662 56.400 0.037 0.000 0.818 176 E CB -0.687 29.026 29.700 0.021 0.000 0.758 176 E HN 0.709 nan 8.360 nan 0.000 0.467 177 E N 1.106 121.299 120.200 -0.011 0.000 2.219 177 E HA -0.127 4.223 4.350 0.000 0.000 0.198 177 E C 1.745 178.325 176.600 -0.033 0.000 0.998 177 E CA 1.196 57.553 56.400 -0.071 0.000 0.818 177 E CB -0.187 29.373 29.700 -0.233 0.000 0.741 177 E HN 0.402 nan 8.360 nan 0.000 0.477 178 A N 1.116 123.952 122.820 0.027 0.000 2.239 178 A HA 0.170 4.490 4.320 0.000 0.000 0.209 178 A C 1.746 179.355 177.584 0.043 0.000 1.171 178 A CA 0.823 52.896 52.037 0.061 0.000 0.768 178 A CB -0.259 18.811 19.000 0.116 0.000 0.790 178 A HN 0.258 nan 8.150 nan 0.000 0.478 179 A N -0.141 122.698 122.820 0.032 0.000 3.164 179 A HA 0.302 4.622 4.320 0.000 0.000 0.156 179 A C 1.998 179.601 177.584 0.032 0.000 1.114 179 A CA 1.119 53.175 52.037 0.032 0.000 0.992 179 A CB -1.222 17.795 19.000 0.029 0.000 0.925 179 A HN 0.801 nan 8.150 nan 0.000 0.541 180 G N -2.797 106.025 108.800 0.036 0.000 2.986 180 G HA2 0.422 4.382 3.960 0.000 0.000 0.213 180 G HA3 0.422 4.382 3.960 0.000 0.000 0.213 180 G C 1.040 175.960 174.900 0.033 0.000 1.156 180 G CA 0.831 45.954 45.100 0.038 0.000 0.763 180 G HN 2.108 nan 8.290 nan 0.000 0.547 181 G N 0.259 109.076 108.800 0.028 0.000 2.132 181 G HA2 -0.200 3.760 3.960 0.000 0.000 0.234 181 G HA3 -0.200 3.760 3.960 0.000 0.000 0.234 181 G C -1.592 173.322 174.900 0.024 0.000 0.989 181 G CA -0.102 45.008 45.100 0.017 0.000 0.676 181 G HN 0.499 nan 8.290 nan 0.000 0.522 182 P HA 0.238 nan 4.420 nan 0.000 0.268 182 P C -0.194 177.138 177.300 0.053 0.000 1.485 182 P CA 0.724 63.862 63.100 0.065 0.000 1.102 182 P CB 0.273 32.044 31.700 0.120 0.000 1.501 183 Q N 3.901 123.718 119.800 0.027 0.000 2.309 183 Q HA 0.662 5.002 4.340 0.000 0.000 0.273 183 Q C -1.855 174.144 176.000 -0.003 0.000 1.040 183 Q CA -1.123 54.688 55.803 0.014 0.000 0.834 183 Q CB 2.487 31.222 28.738 -0.005 0.000 1.345 183 Q HN 0.401 nan 8.270 nan 0.000 0.414 184 L N 0.845 122.068 121.223 0.000 0.000 2.371 184 L HA 1.022 5.362 4.340 0.000 0.000 0.262 184 L C -1.843 175.017 176.870 -0.017 0.000 1.006 184 L CA -0.527 54.303 54.840 -0.017 0.000 0.818 184 L CB 2.271 44.328 42.059 -0.004 0.000 1.354 184 L HN 0.953 nan 8.230 nan 0.000 0.415 185 A N 3.468 126.263 122.820 -0.042 0.000 2.566 185 A HA 0.894 5.214 4.320 0.000 0.000 0.292 185 A C -1.471 176.095 177.584 -0.030 0.000 1.112 185 A CA -0.442 51.584 52.037 -0.018 0.000 0.707 185 A CB 1.911 20.906 19.000 -0.009 0.000 1.302 185 A HN 1.264 nan 8.150 nan 0.000 0.409 186 L N -1.609 119.631 121.223 0.028 0.000 2.671 186 L HA 0.990 5.330 4.340 0.000 0.000 0.259 186 L C -0.693 176.225 176.870 0.080 0.000 1.021 186 L CA -0.791 54.060 54.840 0.019 0.000 0.871 186 L CB 1.718 43.772 42.059 -0.009 0.000 1.472 186 L HN 1.398 nan 8.230 nan 0.000 0.410 187 A N 1.907 124.756 122.820 0.049 0.000 2.340 187 A HA 0.906 5.226 4.320 0.000 0.000 0.331 187 A C -1.242 176.311 177.584 -0.051 0.000 1.140 187 A CA -0.556 51.482 52.037 0.002 0.000 0.801 187 A CB 1.604 20.592 19.000 -0.020 0.000 1.234 187 A HN 1.017 nan 8.150 nan 0.000 0.469 188 L N 1.802 122.973 121.223 -0.086 0.000 2.472 188 L HA 0.691 5.031 4.340 0.000 0.000 0.260 188 L C -1.428 175.375 176.870 -0.110 0.000 0.963 188 L CA -0.455 54.333 54.840 -0.087 0.000 0.829 188 L CB 2.061 44.075 42.059 -0.075 0.000 1.348 188 L HN 0.679 nan 8.230 nan 0.000 0.408 189 L N 3.259 124.427 121.223 -0.092 0.000 2.426 189 L HA 0.608 4.948 4.340 0.000 0.000 0.255 189 L C -1.851 174.960 176.870 -0.100 0.000 1.080 189 L CA -1.429 53.359 54.840 -0.087 0.000 0.960 189 L CB 0.716 42.745 42.059 -0.051 0.000 1.326 189 L HN 0.413 nan 8.230 nan 0.000 0.441 190 P HA -0.385 nan 4.420 nan 0.000 0.219 190 P C 1.664 178.886 177.300 -0.129 0.000 1.149 190 P CA 2.244 65.234 63.100 -0.185 0.000 0.835 190 P CB 0.317 31.791 31.700 -0.375 0.000 0.778 191 A N 0.839 123.602 122.820 -0.096 0.000 1.942 191 A HA -0.316 4.004 4.320 0.000 0.000 0.227 191 A C 2.238 179.797 177.584 -0.043 0.000 1.445 191 A CA 3.870 55.879 52.037 -0.047 0.000 0.704 191 A CB -1.509 17.481 19.000 -0.017 0.000 0.841 191 A HN 0.516 nan 8.150 nan 0.000 0.495 192 S N -5.122 110.551 115.700 -0.044 0.000 2.684 192 S HA 0.467 4.937 4.470 0.000 0.000 0.268 192 S C 1.236 175.811 174.600 -0.043 0.000 1.075 192 S CA 0.987 59.166 58.200 -0.036 0.000 1.184 192 S CB 0.424 63.610 63.200 -0.024 0.000 1.129 192 S HN 2.292 nan 8.310 nan 0.000 0.630 193 G N 1.956 110.723 108.800 -0.055 0.000 2.140 193 G HA2 -0.206 3.754 3.960 0.000 0.000 0.211 193 G HA3 -0.206 3.754 3.960 0.000 0.000 0.211 193 G C -0.273 174.599 174.900 -0.046 0.000 1.013 193 G CA -0.229 44.837 45.100 -0.058 0.000 0.705 193 G HN 0.580 nan 8.290 nan 0.000 0.508 194 Q N -0.799 118.976 119.800 -0.042 0.000 2.421 194 Q HA 0.461 4.801 4.340 0.000 0.000 0.255 194 Q C 0.092 176.067 176.000 -0.041 0.000 1.013 194 Q CA -0.026 55.756 55.803 -0.035 0.000 0.895 194 Q CB 0.866 29.587 28.738 -0.029 0.000 1.271 194 Q HN 0.294 nan 8.270 nan 0.000 0.460 195 I N 2.181 122.729 120.570 -0.036 0.000 2.313 195 I HA 0.107 4.277 4.170 0.000 0.000 0.286 195 I C 0.879 176.972 176.117 -0.040 0.000 1.091 195 I CA 0.159 61.436 61.300 -0.038 0.000 1.216 195 I CB 0.404 38.384 38.000 -0.033 0.000 1.434 195 I HN 0.749 nan 8.210 nan 0.000 0.487 196 A N 6.439 129.230 122.820 -0.048 0.000 1.842 196 A HA -0.065 4.255 4.320 0.000 0.000 0.217 196 A C 1.049 178.605 177.584 -0.047 0.000 1.206 196 A CA 1.462 53.467 52.037 -0.054 0.000 0.630 196 A CB -0.202 18.748 19.000 -0.083 0.000 0.839 196 A HN 0.529 nan 8.150 nan 0.000 0.447 197 L N -0.813 120.384 121.223 -0.043 0.000 2.313 197 L HA 0.681 5.021 4.340 0.000 0.000 0.268 197 L C -1.285 175.557 176.870 -0.047 0.000 1.010 197 L CA -0.517 54.300 54.840 -0.038 0.000 0.814 197 L CB 1.739 43.798 42.059 0.001 0.000 1.304 197 L HN 0.535 nan 8.230 nan 0.000 0.441 198 L N 3.267 124.443 121.223 -0.080 0.000 2.737 198 L HA 0.465 4.805 4.340 0.000 0.000 0.261 198 L C -1.952 174.845 176.870 -0.120 0.000 0.949 198 L CA -0.187 54.601 54.840 -0.087 0.000 0.952 198 L CB 1.997 44.022 42.059 -0.057 0.000 1.337 198 L HN 0.688 nan 8.230 nan 0.000 0.430 199 E N 6.522 126.626 120.200 -0.160 0.000 2.316 199 E HA 0.376 4.726 4.350 0.000 0.000 0.254 199 E C -1.095 175.428 176.600 -0.128 0.000 0.902 199 E CA -0.425 55.876 56.400 -0.165 0.000 0.801 199 E CB 2.698 32.245 29.700 -0.255 0.000 1.270 199 E HN 0.626 nan 8.360 nan 0.000 0.414 200 M N 2.775 122.323 119.600 -0.086 0.000 2.383 200 M HA 0.404 4.884 4.480 0.000 0.000 0.325 200 M C -1.599 174.668 176.300 -0.055 0.000 1.092 200 M CA -0.223 55.042 55.300 -0.060 0.000 0.961 200 M CB 1.256 33.832 32.600 -0.040 0.000 1.672 200 M HN 0.207 nan 8.290 nan 0.000 0.438 201 D N 4.976 125.349 120.400 -0.044 0.000 2.429 201 D HA 0.634 5.274 4.640 0.000 0.000 0.255 201 D C -1.296 174.991 176.300 -0.020 0.000 1.257 201 D CA -0.056 53.922 54.000 -0.037 0.000 0.890 201 D CB 1.067 41.840 40.800 -0.044 0.000 1.267 201 D HN 0.748 nan 8.370 nan 0.000 0.521 202 A N 1.399 124.211 122.820 -0.014 0.000 2.608 202 A HA 0.509 4.829 4.320 0.000 0.000 0.292 202 A C 0.115 177.698 177.584 -0.003 0.000 1.066 202 A CA -1.025 51.013 52.037 0.001 0.000 0.676 202 A CB 1.224 20.234 19.000 0.017 0.000 1.277 202 A HN 0.311 nan 8.150 nan 0.000 0.413 203 R N 1.367 121.870 120.500 0.006 0.000 2.541 203 R HA 0.315 4.655 4.340 0.000 0.000 0.245 203 R C 0.105 176.407 176.300 0.002 0.000 1.154 203 R CA -0.259 55.840 56.100 -0.001 0.000 1.179 203 R CB -0.702 29.600 30.300 0.004 0.000 1.189 203 R HN 0.547 nan 8.270 nan 0.000 0.526 204 L N 1.591 122.816 121.223 0.004 0.000 2.514 204 L HA 0.006 4.346 4.340 0.000 0.000 0.280 204 L C 0.294 177.152 176.870 -0.019 0.000 1.223 204 L CA 0.049 54.892 54.840 0.005 0.000 0.864 204 L CB 0.433 42.481 42.059 -0.019 0.000 1.118 204 L HN 0.382 nan 8.230 nan 0.000 0.494 205 H N 3.350 122.322 119.070 -0.164 0.000 2.707 205 H HA -0.001 4.555 4.556 0.000 0.000 0.359 205 H C 0.575 175.726 175.328 -0.295 0.000 1.113 205 H CA -0.201 55.704 56.048 -0.239 0.000 1.422 205 H CB 0.790 30.372 29.762 -0.299 0.000 1.443 205 H HN 0.694 nan 8.280 nan 0.000 0.591 206 E N 2.291 122.530 120.200 0.064 0.000 2.442 206 E HA -0.160 4.190 4.350 0.000 0.000 0.210 206 E C -0.454 176.170 176.600 0.040 0.000 1.239 206 E CA 0.843 57.274 56.400 0.052 0.000 0.976 206 E CB -0.174 29.509 29.700 -0.027 0.000 0.947 206 E HN 0.639 nan 8.360 nan 0.000 0.590 207 D N -2.878 117.447 120.400 -0.125 0.000 2.640 207 D HA -0.015 4.625 4.640 0.000 0.000 0.282 207 D C 0.533 176.700 176.300 -0.223 0.000 1.558 207 D CA -0.320 53.566 54.000 -0.190 0.000 0.820 207 D CB -0.532 40.137 40.800 -0.217 0.000 1.243 207 D HN 0.070 nan 8.370 nan 0.000 0.456 208 H N 0.430 119.382 119.070 -0.198 0.000 2.524 208 H HA 0.243 4.799 4.556 0.000 0.000 0.280 208 H C 1.548 176.801 175.328 -0.125 0.000 1.018 208 H CA -0.205 55.671 56.048 -0.288 0.000 1.165 208 H CB 0.793 30.044 29.762 -0.853 0.000 1.411 208 H HN 0.142 nan 8.280 nan 0.000 0.569 209 L N 1.360 122.584 121.223 0.001 0.000 1.993 209 L HA -0.078 4.262 4.340 0.000 0.000 0.206 209 L C 2.474 179.361 176.870 0.028 0.000 1.074 209 L CA 1.916 56.761 54.840 0.009 0.000 0.746 209 L CB -0.619 41.431 42.059 -0.014 0.000 0.896 209 L HN 0.056 nan 8.230 nan 0.000 0.435 210 E N 0.005 120.217 120.200 0.019 0.000 2.136 210 E HA -0.309 4.041 4.350 0.000 0.000 0.208 210 E C 2.276 178.904 176.600 0.046 0.000 1.035 210 E CA 2.183 58.597 56.400 0.024 0.000 0.838 210 E CB -0.177 29.534 29.700 0.019 0.000 0.748 210 E HN 0.495 nan 8.360 nan 0.000 0.459 211 R N -0.471 120.078 120.500 0.081 0.000 2.064 211 R HA -0.087 4.253 4.340 0.000 0.000 0.228 211 R C 2.664 179.033 176.300 0.116 0.000 1.144 211 R CA 1.843 58.013 56.100 0.117 0.000 0.932 211 R CB -0.781 29.646 30.300 0.212 0.000 0.833 211 R HN 0.348 nan 8.270 nan 0.000 0.429 212 V N 0.213 120.211 119.914 0.140 0.000 2.358 212 V HA -0.168 3.953 4.120 0.000 0.000 0.246 212 V C 2.207 178.339 176.094 0.064 0.000 1.047 212 V CA 1.665 64.038 62.300 0.123 0.000 1.035 212 V CB -0.912 30.988 31.823 0.128 0.000 0.658 212 V HN 0.298 nan 8.190 nan 0.000 0.452 213 L N 0.539 121.789 121.223 0.044 0.000 1.990 213 L HA -0.172 4.168 4.340 0.000 0.000 0.213 213 L C 2.622 179.504 176.870 0.019 0.000 1.072 213 L CA 2.589 57.441 54.840 0.020 0.000 0.755 213 L CB -0.985 41.080 42.059 0.010 0.000 0.889 213 L HN 0.274 nan 8.230 nan 0.000 0.432 214 E N 0.418 120.633 120.200 0.025 0.000 2.085 214 E HA -0.237 4.113 4.350 0.000 0.000 0.194 214 E C 2.175 178.785 176.600 0.016 0.000 0.994 214 E CA 1.355 57.765 56.400 0.017 0.000 0.801 214 E CB -0.787 28.926 29.700 0.021 0.000 0.743 214 E HN 0.704 nan 8.360 nan 0.000 0.453 215 A N 1.623 124.461 122.820 0.029 0.000 1.849 215 A HA -0.245 4.075 4.320 0.000 0.000 0.216 215 A C 2.478 180.069 177.584 0.011 0.000 1.225 215 A CA 3.079 55.130 52.037 0.022 0.000 0.653 215 A CB -1.277 17.746 19.000 0.037 0.000 0.844 215 A HN 0.314 nan 8.150 nan 0.000 0.453 216 A N -0.632 122.196 122.820 0.014 0.000 1.917 216 A HA 0.028 4.348 4.320 0.000 0.000 0.219 216 A C 2.556 180.138 177.584 -0.004 0.000 1.182 216 A CA 2.968 55.009 52.037 0.006 0.000 0.633 216 A CB -1.340 17.666 19.000 0.009 0.000 0.819 216 A HN 1.441 nan 8.150 nan 0.000 0.448 217 A N -0.899 121.917 122.820 -0.005 0.000 1.859 217 A HA -0.331 3.989 4.320 0.000 0.000 0.218 217 A C 2.183 179.756 177.584 -0.019 0.000 1.209 217 A CA 2.644 54.672 52.037 -0.015 0.000 0.639 217 A CB -0.803 18.189 19.000 -0.012 0.000 0.835 217 A HN 0.585 nan 8.150 nan 0.000 0.450 218 Q N -0.530 119.262 119.800 -0.012 0.000 2.050 218 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 218 Q C 2.109 178.103 176.000 -0.011 0.000 0.980 218 Q CA 2.471 58.267 55.803 -0.012 0.000 0.840 218 Q CB -0.778 27.956 28.738 -0.007 0.000 0.898 218 Q HN 0.599 nan 8.270 nan 0.000 0.424 219 A N 0.623 123.438 122.820 -0.009 0.000 1.915 219 A HA -0.261 4.059 4.320 0.000 0.000 0.220 219 A C 2.334 179.909 177.584 -0.014 0.000 1.198 219 A CA 2.681 54.713 52.037 -0.009 0.000 0.647 219 A CB -1.502 17.494 19.000 -0.007 0.000 0.825 219 A HN 0.599 nan 8.150 nan 0.000 0.456 220 A N -0.053 122.754 122.820 -0.022 0.000 1.865 220 A HA -0.229 4.091 4.320 0.000 0.000 0.217 220 A C 2.139 179.712 177.584 -0.020 0.000 1.191 220 A CA 1.752 53.767 52.037 -0.038 0.000 0.623 220 A CB -0.643 18.325 19.000 -0.054 0.000 0.826 220 A HN 0.627 nan 8.150 nan 0.000 0.444 221 R N -0.138 120.350 120.500 -0.020 0.000 2.174 221 R HA -0.200 4.140 4.340 0.000 0.000 0.253 221 R C 1.360 177.706 176.300 0.078 0.000 1.165 221 R CA 1.602 57.700 56.100 -0.002 0.000 0.984 221 R CB -0.641 29.644 30.300 -0.025 0.000 0.873 221 R HN 0.545 nan 8.270 nan 0.000 0.456 222 D N 0.283 120.706 120.400 0.039 0.000 2.154 222 D HA -0.055 4.585 4.640 0.000 0.000 0.211 222 D C 2.120 178.433 176.300 0.021 0.000 0.977 222 D CA 0.828 54.850 54.000 0.036 0.000 0.869 222 D CB -0.604 40.202 40.800 0.010 0.000 1.022 222 D HN -0.074 nan 8.370 nan 0.000 0.461 223 V N 2.067 121.977 119.914 -0.006 0.000 2.363 223 V HA -0.318 3.802 4.120 0.000 0.000 0.254 223 V C 2.404 178.459 176.094 -0.065 0.000 1.074 223 V CA 2.104 64.381 62.300 -0.037 0.000 1.069 223 V CB -0.856 30.933 31.823 -0.056 0.000 0.659 223 V HN 0.423 nan 8.190 nan 0.000 0.455 224 H N 1.351 120.341 119.070 -0.133 0.000 2.256 224 H HA -0.198 4.358 4.556 0.000 0.000 0.299 224 H C 2.522 177.844 175.328 -0.010 0.000 1.071 224 H CA 2.816 58.755 56.048 -0.181 0.000 1.280 224 H CB -0.596 29.053 29.762 -0.188 0.000 1.370 224 H HN 0.572 nan 8.280 nan 0.000 0.490 225 T N -0.027 114.393 114.554 -0.223 0.000 2.737 225 T HA -0.189 4.161 4.350 0.000 0.000 0.269 225 T C 2.399 177.015 174.700 -0.139 0.000 1.040 225 T CA 1.574 63.554 62.100 -0.199 0.000 1.142 225 T CB -0.996 67.909 68.868 0.062 0.000 0.861 225 T HN 0.383 nan 8.240 nan 0.000 0.456 226 L N 0.983 122.160 121.223 -0.077 0.000 1.955 226 L HA -0.037 4.303 4.340 0.000 0.000 0.213 226 L C 2.644 179.499 176.870 -0.025 0.000 1.072 226 L CA 1.878 56.696 54.840 -0.037 0.000 0.755 226 L CB -0.401 41.644 42.059 -0.023 0.000 0.888 226 L HN 0.332 nan 8.230 nan 0.000 0.432 227 L N -0.843 120.378 121.223 -0.004 0.000 2.201 227 L HA -0.196 4.144 4.340 0.000 0.000 0.212 227 L C 2.389 179.323 176.870 0.107 0.000 1.105 227 L CA 1.278 56.175 54.840 0.095 0.000 0.775 227 L CB -1.385 40.822 42.059 0.247 0.000 0.913 227 L HN 0.481 nan 8.230 nan 0.000 0.440 228 D N 1.368 121.787 120.400 0.031 0.000 2.203 228 D HA -0.237 4.403 4.640 0.000 0.000 0.199 228 D C 2.151 178.429 176.300 -0.036 0.000 0.997 228 D CA 1.626 55.604 54.000 -0.036 0.000 0.863 228 D CB 0.168 40.815 40.800 -0.255 0.000 0.928 228 D HN 0.417 nan 8.370 nan 0.000 0.458 229 R N -0.217 120.267 120.500 -0.026 0.000 2.064 229 R HA 0.017 4.357 4.340 0.000 0.000 0.221 229 R C 2.662 178.961 176.300 -0.001 0.000 1.136 229 R CA 0.694 56.787 56.100 -0.012 0.000 0.980 229 R CB -0.329 29.967 30.300 -0.007 0.000 0.876 229 R HN 0.049 nan 8.270 nan 0.000 0.437 230 V N 1.170 121.089 119.914 0.007 0.000 2.527 230 V HA -0.245 3.875 4.120 0.000 0.000 0.255 230 V C 2.207 178.312 176.094 0.018 0.000 1.081 230 V CA 1.646 63.958 62.300 0.020 0.000 1.092 230 V CB -0.472 31.366 31.823 0.024 0.000 0.673 230 V HN 0.140 nan 8.190 nan 0.000 0.470 231 V N -0.835 119.067 119.914 -0.020 0.000 2.374 231 V HA -0.068 4.052 4.120 0.000 0.000 0.241 231 V C 2.460 178.535 176.094 -0.031 0.000 1.034 231 V CA 1.329 63.589 62.300 -0.067 0.000 1.037 231 V CB -0.626 31.066 31.823 -0.218 0.000 0.682 231 V HN 0.368 nan 8.190 nan 0.000 0.463 232 R N 0.336 120.814 120.500 -0.035 0.000 2.211 232 R HA -0.217 4.123 4.340 0.000 0.000 0.240 232 R C 2.338 178.639 176.300 0.003 0.000 1.144 232 R CA 1.536 57.625 56.100 -0.018 0.000 0.992 232 R CB -0.282 30.011 30.300 -0.013 0.000 0.869 232 R HN 0.610 nan 8.270 nan 0.000 0.462 233 Q N 0.278 120.087 119.800 0.015 0.000 2.062 233 Q HA -0.191 4.149 4.340 0.000 0.000 0.196 233 Q C 1.865 177.880 176.000 0.026 0.000 0.967 233 Q CA 1.387 57.199 55.803 0.016 0.000 0.832 233 Q CB -0.384 28.364 28.738 0.017 0.000 0.899 233 Q HN 0.430 nan 8.270 nan 0.000 0.442 234 H N 0.756 119.805 119.070 -0.034 0.000 2.518 234 H HA -0.061 4.495 4.556 0.000 0.000 0.289 234 H C 1.922 177.228 175.328 -0.037 0.000 1.051 234 H CA 1.221 57.249 56.048 -0.034 0.000 1.280 234 H CB 0.203 29.941 29.762 -0.041 0.000 1.380 234 H HN 0.212 nan 8.280 nan 0.000 0.566 235 V N 0.380 120.353 119.914 0.099 0.000 2.446 235 V HA -0.089 4.031 4.120 0.000 0.000 0.244 235 V C 2.695 178.793 176.094 0.006 0.000 1.039 235 V CA 1.629 63.964 62.300 0.058 0.000 1.045 235 V CB -0.344 31.491 31.823 0.020 0.000 0.681 235 V HN 0.257 nan 8.190 nan 0.000 0.459 236 R N 0.066 120.560 120.500 -0.010 0.000 2.075 236 R HA -0.191 4.149 4.340 0.000 0.000 0.232 236 R C 2.260 178.535 176.300 -0.042 0.000 1.126 236 R CA 1.996 58.083 56.100 -0.022 0.000 0.963 236 R CB -0.145 30.144 30.300 -0.017 0.000 0.858 236 R HN 0.849 nan 8.270 nan 0.000 0.435 237 E N -0.170 119.986 120.200 -0.074 0.000 2.107 237 E HA -0.069 4.281 4.350 0.000 0.000 0.191 237 E C 1.631 178.161 176.600 -0.117 0.000 0.982 237 E CA 1.352 57.692 56.400 -0.100 0.000 0.809 237 E CB -0.378 29.242 29.700 -0.133 0.000 0.756 237 E HN 0.283 nan 8.360 nan 0.000 0.459 238 A N 0.728 123.456 122.820 -0.154 0.000 2.121 238 A HA -0.079 4.241 4.320 0.000 0.000 0.218 238 A C 2.335 179.893 177.584 -0.044 0.000 1.154 238 A CA 1.312 53.283 52.037 -0.111 0.000 0.679 238 A CB -0.802 18.157 19.000 -0.068 0.000 0.795 238 A HN 0.320 nan 8.150 nan 0.000 0.458 239 S N -0.529 115.149 115.700 -0.036 0.000 2.447 239 S HA -0.005 4.465 4.470 0.000 0.000 0.233 239 S C 1.032 175.620 174.600 -0.020 0.000 1.006 239 S CA 0.107 58.296 58.200 -0.019 0.000 0.957 239 S CB -0.732 62.459 63.200 -0.015 0.000 0.773 239 S HN 0.480 nan 8.310 nan 0.000 0.507 240 I N 0.000 120.553 120.570 -0.028 0.000 2.984 240 I HA 0.000 4.170 4.170 0.000 0.000 0.288 240 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 240 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 240 I HN 0.000 nan 8.210 nan 0.000 0.494