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 3h19_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGPEIVKLKK ILREKAVPPG TEVPLDVMRK GMEKVAFKAA DDIQVEQVTV DATA SEQUENCE AGCAAEWVRA PGCQAGKAIL YLHGGGYVMG SINTHRSMVG EISRASQAAA DATA SEQUENCE LLLDYRLAPE HPFPAAVEDG VAAYRWLLDQ GFKPQHLSIS GDSAGGGLVL DATA SEQUENCE AVLVSARDQG LPMPASAIPI SPWADMTCTN DSFKTRAEAD PMXXXGGINK DATA SEQUENCE MAARYLNGAD AKHPYASPNF ANLKGLPPLL IHVGRDEVLL DDSIKLDAKA DATA SEQUENCE KADGVKSTLE IWDDMIHVWH AFHPMLPEGK QAIVRVGEFM REQWAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.565 177.584 -0.031 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 G N 2.817 111.602 108.800 -0.025 0.000 2.614 3 G HA2 0.451 4.439 3.960 0.046 0.000 0.239 3 G HA3 0.451 4.439 3.960 0.046 0.000 0.239 3 G C -0.556 174.335 174.900 -0.016 0.000 1.240 3 G CA -0.471 44.620 45.100 -0.015 0.000 0.842 3 G HN 0.468 nan 8.290 nan 0.000 0.584 4 P HA -0.116 nan 4.420 nan 0.000 0.216 4 P C 1.081 178.370 177.300 -0.017 0.000 1.150 4 P CA 1.240 64.332 63.100 -0.014 0.000 0.837 4 P CB 0.376 32.070 31.700 -0.010 0.000 0.786 5 E N -0.451 119.742 120.200 -0.011 0.000 2.072 5 E HA -0.119 4.259 4.350 0.046 0.000 0.191 5 E C 2.049 178.631 176.600 -0.030 0.000 0.985 5 E CA 0.570 56.962 56.400 -0.013 0.000 0.801 5 E CB -1.044 28.658 29.700 0.004 0.000 0.750 5 E HN 0.153 nan 8.360 nan 0.000 0.452 6 I N 0.116 120.668 120.570 -0.031 0.000 2.127 6 I HA -0.257 3.941 4.170 0.046 0.000 0.241 6 I C 1.953 178.033 176.117 -0.062 0.000 1.075 6 I CA 1.007 62.276 61.300 -0.053 0.000 1.334 6 I CB -0.310 37.655 38.000 -0.058 0.000 1.040 6 I HN -0.049 nan 8.210 nan 0.000 0.405 7 V N 0.988 120.873 119.914 -0.048 0.000 2.231 7 V HA -0.422 3.726 4.120 0.046 0.000 0.250 7 V C 2.640 178.706 176.094 -0.047 0.000 1.058 7 V CA 2.546 64.820 62.300 -0.044 0.000 1.022 7 V CB -0.921 30.882 31.823 -0.034 0.000 0.640 7 V HN 0.458 nan 8.190 nan 0.000 0.445 8 K N -0.743 119.631 120.400 -0.042 0.000 2.002 8 K HA -0.218 4.130 4.320 0.046 0.000 0.209 8 K C 2.201 178.762 176.600 -0.065 0.000 1.048 8 K CA 1.911 58.172 56.287 -0.043 0.000 0.930 8 K CB -0.377 32.105 32.500 -0.030 0.000 0.714 8 K HN 0.308 nan 8.250 nan 0.000 0.438 9 L N 2.116 123.285 121.223 -0.091 0.000 2.013 9 L HA -0.246 4.122 4.340 0.046 0.000 0.212 9 L C 1.941 178.713 176.870 -0.164 0.000 1.073 9 L CA 1.917 56.660 54.840 -0.162 0.000 0.753 9 L CB -0.414 41.500 42.059 -0.242 0.000 0.890 9 L HN 0.112 nan 8.230 nan 0.000 0.432 10 K N -0.693 119.633 120.400 -0.125 0.000 2.032 10 K HA -0.233 4.114 4.320 0.046 0.000 0.209 10 K C 2.271 178.829 176.600 -0.071 0.000 1.048 10 K CA 1.736 57.965 56.287 -0.096 0.000 0.927 10 K CB -0.263 32.193 32.500 -0.073 0.000 0.712 10 K HN 0.305 nan 8.250 nan 0.000 0.441 11 K N 0.992 121.357 120.400 -0.058 0.000 2.032 11 K HA -0.147 4.201 4.320 0.046 0.000 0.209 11 K C 2.138 178.714 176.600 -0.041 0.000 1.048 11 K CA 1.441 57.703 56.287 -0.042 0.000 0.927 11 K CB -0.196 32.284 32.500 -0.034 0.000 0.712 11 K HN 0.093 nan 8.250 nan 0.000 0.441 12 I N 1.225 121.766 120.570 -0.048 0.000 2.208 12 I HA -0.321 3.877 4.170 0.046 0.000 0.245 12 I C 2.219 178.312 176.117 -0.040 0.000 1.097 12 I CA 1.118 62.394 61.300 -0.039 0.000 1.363 12 I CB -0.176 37.799 38.000 -0.041 0.000 1.051 12 I HN 0.151 nan 8.210 nan 0.000 0.413 13 L N -0.101 121.084 121.223 -0.063 0.000 2.056 13 L HA -0.189 4.178 4.340 0.046 0.000 0.207 13 L C 2.754 179.608 176.870 -0.027 0.000 1.078 13 L CA 1.396 56.207 54.840 -0.047 0.000 0.749 13 L CB -0.573 41.439 42.059 -0.078 0.000 0.901 13 L HN 0.142 nan 8.230 nan 0.000 0.433 14 R N 0.075 120.557 120.500 -0.031 0.000 2.073 14 R HA -0.176 4.192 4.340 0.046 0.000 0.234 14 R C 2.233 178.524 176.300 -0.016 0.000 1.134 14 R CA 1.448 57.536 56.100 -0.021 0.000 0.952 14 R CB -0.251 30.036 30.300 -0.023 0.000 0.850 14 R HN 0.339 nan 8.270 nan 0.000 0.433 15 E N 0.410 120.599 120.200 -0.017 0.000 2.118 15 E HA -0.195 4.182 4.350 0.046 0.000 0.195 15 E C 1.685 178.280 176.600 -0.009 0.000 0.992 15 E CA 1.316 57.709 56.400 -0.012 0.000 0.804 15 E CB 0.149 29.842 29.700 -0.013 0.000 0.741 15 E HN 0.210 nan 8.360 nan 0.000 0.458 16 K N 0.050 120.445 120.400 -0.008 0.000 2.305 16 K HA 0.127 4.475 4.320 0.046 0.000 0.199 16 K C 0.592 177.191 176.600 -0.002 0.000 1.047 16 K CA 0.122 56.407 56.287 -0.004 0.000 0.976 16 K CB 0.324 32.824 32.500 -0.001 0.000 0.765 16 K HN 0.024 nan 8.250 nan 0.000 0.474 17 A N 1.552 124.370 122.820 -0.003 0.000 2.547 17 A HA 0.064 4.412 4.320 0.046 0.000 0.233 17 A C 0.292 177.875 177.584 -0.001 0.000 1.067 17 A CA -0.065 51.971 52.037 -0.000 0.000 0.763 17 A CB 0.299 19.297 19.000 -0.003 0.000 1.007 17 A HN 0.002 nan 8.150 nan 0.000 0.506 18 V N 4.160 124.074 119.914 0.001 0.000 2.614 18 V HA 0.196 4.343 4.120 0.046 0.000 0.291 18 V C -1.704 174.389 176.094 -0.000 0.000 1.049 18 V CA -0.868 61.432 62.300 0.000 0.000 1.038 18 V CB 0.736 32.559 31.823 0.001 0.000 0.980 18 V HN 0.858 nan 8.190 nan 0.000 0.481 19 P HA 0.142 nan 4.420 nan 0.000 0.266 19 P C -2.616 174.684 177.300 -0.000 0.000 1.193 19 P CA -0.814 62.285 63.100 -0.001 0.000 0.770 19 P CB -0.247 31.453 31.700 -0.000 0.000 0.836 20 P HA 0.090 nan 4.420 nan 0.000 0.262 20 P C 0.729 178.030 177.300 0.002 0.000 1.199 20 P CA 1.178 64.279 63.100 0.000 0.000 0.763 20 P CB -0.002 31.699 31.700 0.001 0.000 0.790 21 G N 1.946 110.748 108.800 0.002 0.000 2.198 21 G HA2 -0.192 3.796 3.960 0.046 0.000 0.257 21 G HA3 -0.192 3.796 3.960 0.046 0.000 0.257 21 G C 0.211 175.113 174.900 0.004 0.000 1.042 21 G CA 0.134 45.236 45.100 0.003 0.000 0.791 21 G HN 0.783 nan 8.290 nan 0.000 0.502 22 T N -2.353 112.203 114.554 0.003 0.000 2.867 22 T HA 0.649 5.027 4.350 0.046 0.000 0.282 22 T C -0.167 174.536 174.700 0.006 0.000 1.000 22 T CA -0.296 61.807 62.100 0.004 0.000 1.042 22 T CB 2.316 71.185 68.868 0.003 0.000 0.973 22 T HN 0.321 nan 8.240 nan 0.000 0.465 23 E N 2.907 123.111 120.200 0.007 0.000 2.073 23 E HA 0.471 4.849 4.350 0.046 0.000 0.269 23 E C -1.128 175.478 176.600 0.010 0.000 0.917 23 E CA -0.756 55.650 56.400 0.010 0.000 0.757 23 E CB 1.064 30.771 29.700 0.011 0.000 1.111 23 E HN 0.568 nan 8.360 nan 0.000 0.410 24 V N 6.774 126.694 119.914 0.012 0.000 2.370 24 V HA 0.267 4.414 4.120 0.046 0.000 0.279 24 V C -1.985 174.118 176.094 0.015 0.000 1.029 24 V CA -1.837 60.470 62.300 0.011 0.000 0.870 24 V CB 1.084 32.913 31.823 0.009 0.000 0.984 24 V HN 0.736 nan 8.190 nan 0.000 0.451 25 P HA 0.028 nan 4.420 nan 0.000 0.269 25 P C 1.058 178.370 177.300 0.020 0.000 1.211 25 P CA 0.038 63.148 63.100 0.017 0.000 0.781 25 P CB 0.718 32.425 31.700 0.012 0.000 0.877 26 L N 1.864 123.102 121.223 0.026 0.000 2.017 26 L HA -0.157 4.210 4.340 0.046 0.000 0.208 26 L C 1.853 178.738 176.870 0.024 0.000 1.073 26 L CA 2.078 56.937 54.840 0.032 0.000 0.745 26 L CB -0.553 41.531 42.059 0.042 0.000 0.894 26 L HN 0.557 nan 8.230 nan 0.000 0.432 27 D N -0.965 119.445 120.400 0.018 0.000 2.264 27 D HA -0.149 4.519 4.640 0.046 0.000 0.208 27 D C 1.935 178.239 176.300 0.007 0.000 0.966 27 D CA 0.954 54.961 54.000 0.012 0.000 0.864 27 D CB -0.290 40.515 40.800 0.009 0.000 0.933 27 D HN 0.254 nan 8.370 nan 0.000 0.499 28 V N 0.973 120.891 119.914 0.008 0.000 2.488 28 V HA -0.163 3.985 4.120 0.046 0.000 0.246 28 V C 2.734 178.830 176.094 0.004 0.000 1.046 28 V CA 1.327 63.629 62.300 0.004 0.000 1.053 28 V CB -0.394 31.431 31.823 0.004 0.000 0.679 28 V HN 0.134 nan 8.190 nan 0.000 0.458 29 M N -0.587 119.019 119.600 0.010 0.000 2.132 29 M HA -0.144 4.364 4.480 0.046 0.000 0.263 29 M C 2.398 178.702 176.300 0.007 0.000 1.065 29 M CA 1.779 57.086 55.300 0.011 0.000 1.122 29 M CB -0.536 32.076 32.600 0.021 0.000 1.365 29 M HN 0.156 nan 8.290 nan 0.000 0.411 30 R N 0.600 121.106 120.500 0.010 0.000 2.083 30 R HA -0.143 4.225 4.340 0.046 0.000 0.237 30 R C 2.193 178.486 176.300 -0.012 0.000 1.137 30 R CA 1.564 57.666 56.100 0.002 0.000 0.951 30 R CB -0.290 30.014 30.300 0.007 0.000 0.851 30 R HN 0.337 nan 8.270 nan 0.000 0.434 31 K N -0.611 119.782 120.400 -0.011 0.000 2.062 31 K HA -0.029 4.319 4.320 0.046 0.000 0.205 31 K C 2.147 178.731 176.600 -0.026 0.000 1.051 31 K CA 1.220 57.496 56.287 -0.018 0.000 0.941 31 K CB -0.193 32.299 32.500 -0.013 0.000 0.719 31 K HN 0.286 nan 8.250 nan 0.000 0.440 32 G N 1.019 109.806 108.800 -0.022 0.000 2.422 32 G HA2 -0.274 3.713 3.960 0.046 0.000 0.218 32 G HA3 -0.274 3.713 3.960 0.046 0.000 0.218 32 G C 1.443 176.315 174.900 -0.046 0.000 1.146 32 G CA 0.597 45.679 45.100 -0.030 0.000 0.769 32 G HN 0.160 nan 8.290 nan 0.000 0.547 33 M N 0.080 119.656 119.600 -0.039 0.000 2.149 33 M HA -0.062 4.446 4.480 0.046 0.000 0.261 33 M C 2.486 178.736 176.300 -0.083 0.000 1.064 33 M CA 1.310 56.575 55.300 -0.058 0.000 1.102 33 M CB -0.053 32.529 32.600 -0.031 0.000 1.369 33 M HN 0.159 nan 8.290 nan 0.000 0.408 34 E N 0.804 120.964 120.200 -0.066 0.000 2.047 34 E HA -0.215 4.163 4.350 0.046 0.000 0.191 34 E C 1.787 178.342 176.600 -0.075 0.000 0.987 34 E CA 1.728 58.086 56.400 -0.070 0.000 0.799 34 E CB -0.361 29.308 29.700 -0.052 0.000 0.752 34 E HN 0.620 nan 8.360 nan 0.000 0.449 35 K N 1.164 121.525 120.400 -0.065 0.000 2.148 35 K HA -0.090 4.258 4.320 0.046 0.000 0.204 35 K C 1.964 178.509 176.600 -0.092 0.000 1.050 35 K CA 1.515 57.765 56.287 -0.063 0.000 0.942 35 K CB -0.692 31.781 32.500 -0.044 0.000 0.724 35 K HN 0.145 nan 8.250 nan 0.000 0.446 36 V N -2.251 117.587 119.914 -0.126 0.000 3.541 36 V HA 0.380 4.528 4.120 0.046 0.000 0.267 36 V C 0.936 176.828 176.094 -0.337 0.000 1.213 36 V CA -0.240 61.942 62.300 -0.196 0.000 1.149 36 V CB -1.117 30.597 31.823 -0.182 0.000 0.822 36 V HN 0.354 nan 8.190 nan 0.000 0.462 37 A N 0.890 123.551 122.820 -0.265 0.000 2.546 37 A HA 0.423 4.771 4.320 0.046 0.000 0.243 37 A C -0.191 177.234 177.584 -0.266 0.000 1.063 37 A CA -0.084 51.778 52.037 -0.293 0.000 0.757 37 A CB -0.634 18.268 19.000 -0.163 0.000 0.991 37 A HN 0.418 nan 8.150 nan 0.000 0.503 38 F N 1.927 121.808 119.950 -0.115 0.000 2.529 38 F HA 0.166 4.720 4.527 0.045 0.000 0.365 38 F C 1.262 177.020 175.800 -0.071 0.000 1.102 38 F CA 0.239 58.181 58.000 -0.098 0.000 1.271 38 F CB 0.577 39.490 39.000 -0.144 0.000 1.120 38 F HN 0.534 nan 8.300 nan 0.000 0.579 39 K N 2.260 122.758 120.400 0.163 0.000 2.489 39 K HA 0.295 4.642 4.320 0.046 0.000 0.278 39 K C 0.082 176.733 176.600 0.085 0.000 1.000 39 K CA -0.293 56.047 56.287 0.088 0.000 1.012 39 K CB 0.425 32.965 32.500 0.066 0.000 0.903 39 K HN 0.792 nan 8.250 nan 0.000 0.485 40 A N 2.953 125.808 122.820 0.058 0.000 2.445 40 A HA 0.318 4.666 4.320 0.046 0.000 0.242 40 A C 0.082 177.691 177.584 0.042 0.000 1.075 40 A CA 0.108 52.175 52.037 0.051 0.000 0.777 40 A CB 0.290 19.309 19.000 0.031 0.000 1.013 40 A HN 0.862 nan 8.150 nan 0.000 0.493 41 A N 1.112 123.956 122.820 0.041 0.000 2.547 41 A HA 0.228 4.576 4.320 0.046 0.000 0.233 41 A C 1.156 178.754 177.584 0.022 0.000 1.067 41 A CA 0.518 52.572 52.037 0.029 0.000 0.763 41 A CB 0.115 19.130 19.000 0.026 0.000 1.007 41 A HN 0.969 nan 8.150 nan 0.000 0.506 42 D N 0.681 121.092 120.400 0.018 0.000 2.349 42 D HA -0.105 4.563 4.640 0.046 0.000 0.224 42 D C 0.097 176.407 176.300 0.015 0.000 1.029 42 D CA 0.939 54.949 54.000 0.017 0.000 0.879 42 D CB -0.005 40.804 40.800 0.016 0.000 0.906 42 D HN 0.606 nan 8.370 nan 0.000 0.528 43 D N 0.234 120.643 120.400 0.014 0.000 2.349 43 D HA 0.003 4.670 4.640 0.046 0.000 0.214 43 D C 0.690 176.999 176.300 0.015 0.000 1.063 43 D CA -0.457 53.551 54.000 0.013 0.000 0.847 43 D CB 0.025 40.831 40.800 0.011 0.000 0.933 43 D HN 0.117 nan 8.370 nan 0.000 0.513 44 I N 1.718 122.298 120.570 0.017 0.000 2.436 44 I HA 0.172 4.370 4.170 0.046 0.000 0.289 44 I C 0.681 176.815 176.117 0.029 0.000 1.083 44 I CA -0.329 60.985 61.300 0.022 0.000 1.372 44 I CB 0.021 38.033 38.000 0.020 0.000 1.408 44 I HN 0.053 nan 8.210 nan 0.000 0.516 45 Q N 4.381 124.202 119.800 0.035 0.000 2.193 45 Q HA 0.723 5.091 4.340 0.046 0.000 0.246 45 Q C -1.386 174.652 176.000 0.063 0.000 0.959 45 Q CA -0.600 55.228 55.803 0.042 0.000 0.904 45 Q CB 2.304 31.063 28.738 0.035 0.000 1.238 45 Q HN 0.489 nan 8.270 nan 0.000 0.469 46 V N 1.623 121.579 119.914 0.071 0.000 2.891 46 V HA 0.331 4.479 4.120 0.046 0.000 0.304 46 V C -1.453 174.704 176.094 0.105 0.000 1.171 46 V CA -0.627 61.728 62.300 0.093 0.000 0.943 46 V CB 2.199 34.059 31.823 0.062 0.000 1.037 46 V HN 0.822 nan 8.190 nan 0.000 0.427 47 E N 3.391 123.686 120.200 0.159 0.000 2.260 47 E HA 0.427 4.805 4.350 0.046 0.000 0.266 47 E C -1.137 175.562 176.600 0.165 0.000 0.887 47 E CA -0.617 55.884 56.400 0.167 0.000 0.777 47 E CB 1.888 31.718 29.700 0.217 0.000 1.205 47 E HN 0.717 nan 8.360 nan 0.000 0.414 48 Q N 2.217 122.077 119.800 0.101 0.000 2.296 48 Q HA 0.327 4.695 4.340 0.046 0.000 0.262 48 Q C -0.128 175.911 176.000 0.063 0.000 0.981 48 Q CA -0.333 55.502 55.803 0.054 0.000 0.905 48 Q CB 1.453 30.209 28.738 0.029 0.000 1.186 48 Q HN 0.368 nan 8.270 nan 0.000 0.399 49 V N -0.831 119.083 119.914 0.000 0.000 3.040 49 V HA 0.716 4.864 4.120 0.046 0.000 0.312 49 V C -0.253 175.762 176.094 -0.132 0.000 1.115 49 V CA -1.067 61.218 62.300 -0.025 0.000 0.998 49 V CB 1.874 33.665 31.823 -0.054 0.000 1.042 49 V HN 0.759 nan 8.190 nan 0.000 0.433 50 T N 0.742 115.218 114.554 -0.131 0.000 2.797 50 T HA 0.754 5.132 4.350 0.046 0.000 0.279 50 T C -1.093 173.377 174.700 -0.383 0.000 0.991 50 T CA -0.418 61.562 62.100 -0.201 0.000 0.979 50 T CB 1.338 70.144 68.868 -0.105 0.000 0.943 50 T HN 0.886 nan 8.240 nan 0.000 0.444 51 V N 4.264 123.872 119.914 -0.511 0.000 2.524 51 V HA 0.709 4.857 4.120 0.046 0.000 0.297 51 V C 0.656 176.494 176.094 -0.427 0.000 1.035 51 V CA -0.415 61.382 62.300 -0.839 0.000 0.867 51 V CB 0.878 32.031 31.823 -1.116 0.000 1.004 51 V HN 1.536 nan 8.190 nan 0.000 0.426 52 A N 3.951 126.602 122.820 -0.282 0.000 2.511 52 A HA 0.045 4.393 4.320 0.046 0.000 0.297 52 A C 1.809 179.332 177.584 -0.103 0.000 1.476 52 A CA 1.491 53.465 52.037 -0.106 0.000 0.757 52 A CB -1.452 17.508 19.000 -0.068 0.000 1.072 52 A HN 2.706 nan 8.150 nan 0.000 0.413 53 G N -3.245 105.494 108.800 -0.103 0.000 2.189 53 G HA2 -0.223 3.765 3.960 0.046 0.000 0.267 53 G HA3 -0.223 3.765 3.960 0.046 0.000 0.267 53 G C 0.492 175.332 174.900 -0.099 0.000 0.975 53 G CA 0.765 45.815 45.100 -0.084 0.000 0.644 53 G HN 1.853 nan 8.290 nan 0.000 0.537 54 C N 0.622 119.843 119.300 -0.130 0.000 2.529 54 C HA 0.894 5.382 4.460 0.046 0.000 0.329 54 C C 1.085 175.989 174.990 -0.143 0.000 1.194 54 C CA -0.440 58.507 59.018 -0.119 0.000 1.779 54 C CB 1.211 28.889 27.740 -0.103 0.000 2.322 54 C HN 1.182 nan 8.230 nan 0.000 0.500 55 A N 1.552 124.305 122.820 -0.112 0.000 2.498 55 A HA 0.596 4.944 4.320 0.046 0.000 0.239 55 A C 0.224 177.720 177.584 -0.147 0.000 1.068 55 A CA 0.525 52.492 52.037 -0.116 0.000 0.766 55 A CB -0.034 18.918 19.000 -0.080 0.000 1.003 55 A HN 1.615 nan 8.150 nan 0.000 0.497 56 A N 1.987 124.701 122.820 -0.178 0.000 2.593 56 A HA 0.776 5.124 4.320 0.046 0.000 0.290 56 A C -0.731 176.754 177.584 -0.165 0.000 1.126 56 A CA -0.624 51.288 52.037 -0.208 0.000 0.695 56 A CB 1.194 19.978 19.000 -0.361 0.000 1.290 56 A HN 0.798 nan 8.150 nan 0.000 0.414 57 E N -0.213 119.902 120.200 -0.143 0.000 2.272 57 E HA 0.336 4.714 4.350 0.046 0.000 0.269 57 E C -1.713 174.860 176.600 -0.045 0.000 0.877 57 E CA -0.233 56.137 56.400 -0.050 0.000 0.755 57 E CB 1.777 31.483 29.700 0.009 0.000 1.192 57 E HN 0.609 nan 8.360 nan 0.000 0.422 58 W N 2.139 123.459 121.300 0.033 0.000 2.238 58 W HA 0.333 5.020 4.660 0.045 0.000 0.321 58 W C -0.374 176.166 176.519 0.035 0.000 1.293 58 W CA -0.432 56.945 57.345 0.052 0.000 1.204 58 W CB 0.943 30.454 29.460 0.085 0.000 1.167 58 W HN 0.156 nan 8.180 nan 0.000 0.553 59 V N 5.352 125.462 119.914 0.328 0.000 2.419 59 V HA 0.389 4.537 4.120 0.046 0.000 0.287 59 V C -0.351 175.838 176.094 0.159 0.000 1.017 59 V CA -1.129 61.274 62.300 0.172 0.000 0.844 59 V CB 1.069 32.949 31.823 0.094 0.000 1.011 59 V HN 0.482 nan 8.190 nan 0.000 0.429 60 R N 3.370 123.939 120.500 0.114 0.000 2.388 60 R HA 0.759 5.127 4.340 0.046 0.000 0.314 60 R C 0.098 176.424 176.300 0.044 0.000 0.959 60 R CA -0.376 55.769 56.100 0.074 0.000 0.851 60 R CB 2.164 32.490 30.300 0.044 0.000 1.168 60 R HN 0.752 nan 8.270 nan 0.000 0.472 61 A N 4.807 127.649 122.820 0.036 0.000 2.327 61 A HA 0.398 4.746 4.320 0.046 0.000 0.255 61 A C -1.906 175.689 177.584 0.017 0.000 1.099 61 A CA -1.182 50.868 52.037 0.021 0.000 0.801 61 A CB -0.281 18.728 19.000 0.016 0.000 1.062 61 A HN 0.451 nan 8.150 nan 0.000 0.496 62 P HA 0.228 nan 4.420 nan 0.000 0.268 62 P C 0.620 177.927 177.300 0.011 0.000 1.208 62 P CA 1.420 64.525 63.100 0.009 0.000 0.777 62 P CB 0.510 32.215 31.700 0.008 0.000 0.875 63 G N 0.815 109.618 108.800 0.005 0.000 2.149 63 G HA2 -0.208 3.780 3.960 0.046 0.000 0.235 63 G HA3 -0.208 3.780 3.960 0.046 0.000 0.235 63 G C 0.058 174.961 174.900 0.005 0.000 1.018 63 G CA -0.351 44.753 45.100 0.006 0.000 0.728 63 G HN 0.698 nan 8.290 nan 0.000 0.508 64 C N 0.845 120.143 119.300 -0.003 0.000 2.585 64 C HA 0.547 5.035 4.460 0.046 0.000 0.406 64 C C 0.855 175.821 174.990 -0.040 0.000 1.312 64 C CA -0.429 58.583 59.018 -0.009 0.000 1.924 64 C CB 0.857 28.591 27.740 -0.010 0.000 2.578 64 C HN 0.599 nan 8.230 nan 0.000 0.580 65 Q N 1.941 121.707 119.800 -0.058 0.000 2.314 65 Q HA 0.513 4.881 4.340 0.046 0.000 0.258 65 Q C 0.174 176.098 176.000 -0.127 0.000 0.954 65 Q CA 0.208 55.950 55.803 -0.101 0.000 0.890 65 Q CB 0.978 29.636 28.738 -0.133 0.000 1.210 65 Q HN 0.864 nan 8.270 nan 0.000 0.410 66 A N 1.519 124.262 122.820 -0.128 0.000 2.425 66 A HA 0.520 4.868 4.320 0.046 0.000 0.249 66 A C 1.152 178.643 177.584 -0.154 0.000 1.084 66 A CA 0.524 52.483 52.037 -0.129 0.000 0.781 66 A CB -0.196 18.728 19.000 -0.128 0.000 1.019 66 A HN 1.082 nan 8.150 nan 0.000 0.490 67 G N 1.058 109.808 108.800 -0.083 0.000 2.217 67 G HA2 -0.191 3.797 3.960 0.046 0.000 0.246 67 G HA3 -0.191 3.797 3.960 0.046 0.000 0.246 67 G C 0.309 175.247 174.900 0.063 0.000 0.990 67 G CA 0.550 45.610 45.100 -0.067 0.000 0.627 67 G HN 0.724 nan 8.290 nan 0.000 0.522 68 K N 0.684 121.031 120.400 -0.089 0.000 2.098 68 K HA 0.856 5.203 4.320 0.046 0.000 0.258 68 K C 0.062 176.626 176.600 -0.059 0.000 0.973 68 K CA 0.290 56.421 56.287 -0.260 0.000 0.898 68 K CB 1.959 34.051 32.500 -0.680 0.000 1.057 68 K HN 1.075 nan 8.250 nan 0.000 0.447 69 A N 2.327 125.134 122.820 -0.021 0.000 2.589 69 A HA 0.630 4.978 4.320 0.046 0.000 0.296 69 A C -1.192 176.560 177.584 0.280 0.000 1.062 69 A CA -0.777 51.305 52.037 0.075 0.000 0.686 69 A CB 0.873 19.689 19.000 -0.307 0.000 1.282 69 A HN 0.597 nan 8.150 nan 0.000 0.404 70 I N 1.863 122.609 120.570 0.294 0.000 2.355 70 I HA 0.293 4.490 4.170 0.046 0.000 0.288 70 I C -0.485 175.742 176.117 0.182 0.000 0.999 70 I CA -0.732 60.732 61.300 0.274 0.000 1.163 70 I CB 1.644 39.815 38.000 0.285 0.000 1.316 70 I HN 0.574 nan 8.210 nan 0.000 0.454 71 L N 8.323 129.634 121.223 0.147 0.000 2.485 71 L HA 0.155 4.523 4.340 0.046 0.000 0.279 71 L C -1.016 175.892 176.870 0.064 0.000 1.124 71 L CA 0.311 55.201 54.840 0.083 0.000 0.888 71 L CB -0.388 41.728 42.059 0.095 0.000 1.217 71 L HN 0.407 nan 8.230 nan 0.000 0.464 72 Y N 5.735 126.026 120.300 -0.015 0.000 2.353 72 Y HA 0.514 5.091 4.550 0.045 0.000 0.340 72 Y C -0.718 175.172 175.900 -0.017 0.000 0.972 72 Y CA -0.616 57.474 58.100 -0.017 0.000 1.157 72 Y CB 0.889 39.350 38.460 0.002 0.000 1.157 72 Y HN 0.504 nan 8.280 nan 0.000 0.495 73 L N 7.629 128.508 121.223 -0.574 0.000 2.277 73 L HA 0.299 4.667 4.340 0.046 0.000 0.284 73 L C -0.267 176.354 176.870 -0.415 0.000 1.028 73 L CA -0.977 53.653 54.840 -0.350 0.000 0.835 73 L CB 0.187 42.008 42.059 -0.397 0.000 1.215 73 L HN 0.725 nan 8.230 nan 0.000 0.425 74 H N 1.030 120.041 119.070 -0.098 0.000 2.690 74 H HA 0.533 5.117 4.556 0.046 0.000 0.365 74 H C 0.508 175.647 175.328 -0.316 0.000 1.142 74 H CA -0.243 55.566 56.048 -0.399 0.000 1.417 74 H CB 0.683 29.994 29.762 -0.752 0.000 1.446 74 H HN 0.537 nan 8.280 nan 0.000 0.599 75 G N -0.849 107.837 108.800 -0.189 0.000 2.563 75 G HA2 0.435 4.423 3.960 0.046 0.000 0.283 75 G HA3 0.435 4.423 3.960 0.046 0.000 0.283 75 G C 0.527 175.542 174.900 0.192 0.000 1.309 75 G CA -0.783 44.336 45.100 0.032 0.000 1.022 75 G HN 1.531 nan 8.290 nan 0.000 0.501 76 G N -2.799 106.082 108.800 0.134 0.000 2.215 76 G HA2 0.391 4.379 3.960 0.046 0.000 0.187 76 G HA3 0.391 4.379 3.960 0.046 0.000 0.187 76 G C 1.063 176.024 174.900 0.102 0.000 1.039 76 G CA 0.722 45.906 45.100 0.140 0.000 0.771 76 G HN 2.367 nan 8.290 nan 0.000 0.507 77 G N -0.437 108.414 108.800 0.084 0.000 2.168 77 G HA2 -0.205 3.783 3.960 0.046 0.000 0.257 77 G HA3 -0.205 3.783 3.960 0.046 0.000 0.257 77 G C 0.825 175.884 174.900 0.265 0.000 0.997 77 G CA 1.241 46.490 45.100 0.249 0.000 0.708 77 G HN 1.936 nan 8.290 nan 0.000 0.520 78 Y N -4.060 116.297 120.300 0.095 0.000 4.881 78 Y HA -0.377 4.200 4.550 0.045 0.000 0.241 78 Y C 2.160 178.133 175.900 0.121 0.000 0.985 78 Y CA 2.100 60.188 58.100 -0.019 0.000 1.976 78 Y CB -1.850 36.263 38.460 -0.578 0.000 1.528 78 Y HN 1.145 nan 8.280 nan 0.000 0.581 79 V N -3.087 116.971 119.914 0.239 0.000 3.612 79 V HA 0.395 4.542 4.120 0.046 0.000 0.268 79 V C 0.610 176.786 176.094 0.136 0.000 1.365 79 V CA 0.911 63.330 62.300 0.198 0.000 1.044 79 V CB 0.751 32.683 31.823 0.181 0.000 0.820 79 V HN 0.341 nan 8.190 nan 0.000 0.444 80 M N -0.668 119.008 119.600 0.126 0.000 3.331 80 M HA 0.861 5.368 4.480 0.046 0.000 0.281 80 M C -0.039 176.326 176.300 0.109 0.000 1.338 80 M CA -0.008 55.343 55.300 0.086 0.000 0.827 80 M CB 1.460 34.100 32.600 0.067 0.000 1.674 80 M HN 0.979 nan 8.290 nan 0.000 0.477 81 G N 0.877 109.695 108.800 0.029 0.000 2.712 81 G HA2 0.318 4.306 3.960 0.046 0.000 0.686 81 G HA3 0.318 4.306 3.960 0.046 0.000 0.686 81 G C -0.767 173.862 174.900 -0.453 0.000 1.321 81 G CA -0.136 44.897 45.100 -0.112 0.000 0.813 81 G HN 2.214 nan 8.290 nan 0.000 0.599 82 S N -0.541 114.725 115.700 -0.724 0.000 2.636 82 S HA 0.653 5.151 4.470 0.046 0.000 0.268 82 S C 1.142 175.465 174.600 -0.461 0.000 1.159 82 S CA -0.097 57.774 58.200 -0.548 0.000 0.815 82 S CB 0.896 63.956 63.200 -0.234 0.000 1.130 82 S HN 1.312 nan 8.310 nan 0.000 0.471 83 I N 1.297 121.717 120.570 -0.251 0.000 2.185 83 I HA -0.259 3.938 4.170 0.046 0.000 0.246 83 I C 2.606 178.679 176.117 -0.074 0.000 1.088 83 I CA 2.248 63.479 61.300 -0.115 0.000 1.347 83 I CB -0.573 37.380 38.000 -0.078 0.000 1.041 83 I HN 0.827 nan 8.210 nan 0.000 0.415 84 N N 0.247 118.895 118.700 -0.088 0.000 2.171 84 N HA -0.182 4.586 4.740 0.046 0.000 0.184 84 N C 1.885 177.358 175.510 -0.062 0.000 1.021 84 N CA 2.011 55.024 53.050 -0.062 0.000 0.854 84 N CB -0.205 38.244 38.487 -0.062 0.000 0.994 84 N HN 0.436 nan 8.380 nan 0.000 0.426 85 T N -3.367 111.143 114.554 -0.073 0.000 2.849 85 T HA -0.139 4.239 4.350 0.046 0.000 0.270 85 T C 1.144 175.755 174.700 -0.147 0.000 1.066 85 T CA 1.508 63.557 62.100 -0.085 0.000 1.130 85 T CB -0.436 68.415 68.868 -0.028 0.000 0.864 85 T HN 0.338 nan 8.240 nan 0.000 0.481 86 H N -0.889 118.110 119.070 -0.118 0.000 2.986 86 H HA 0.475 5.058 4.556 0.045 0.000 0.267 86 H C 2.146 177.413 175.328 -0.102 0.000 1.072 86 H CA -0.352 55.644 56.048 -0.087 0.000 1.202 86 H CB 0.203 29.948 29.762 -0.027 0.000 1.535 86 H HN 0.201 nan 8.280 nan 0.000 0.522 87 R N 0.146 120.647 120.500 0.001 0.000 2.113 87 R HA -0.207 4.161 4.340 0.046 0.000 0.244 87 R C 2.174 178.461 176.300 -0.021 0.000 1.142 87 R CA 1.767 57.858 56.100 -0.015 0.000 0.953 87 R CB -0.180 30.118 30.300 -0.004 0.000 0.860 87 R HN 0.203 nan 8.270 nan 0.000 0.438 88 S N 0.132 115.837 115.700 0.008 0.000 2.359 88 S HA -0.237 4.261 4.470 0.046 0.000 0.222 88 S C 1.916 176.546 174.600 0.050 0.000 1.038 88 S CA 1.848 60.091 58.200 0.071 0.000 1.051 88 S CB -0.232 63.064 63.200 0.159 0.000 0.944 88 S HN 0.492 nan 8.310 nan 0.000 0.433 89 M N 0.608 120.213 119.600 0.008 0.000 2.254 89 M HA -0.030 4.477 4.480 0.046 0.000 0.265 89 M C 1.790 177.948 176.300 -0.237 0.000 1.066 89 M CA 1.286 56.526 55.300 -0.100 0.000 1.123 89 M CB -0.120 32.430 32.600 -0.084 0.000 1.388 89 M HN 0.286 nan 8.290 nan 0.000 0.425 90 V N 0.343 120.092 119.914 -0.276 0.000 2.379 90 V HA -0.124 4.023 4.120 0.046 0.000 0.245 90 V C 2.636 178.621 176.094 -0.182 0.000 1.044 90 V CA 1.894 63.972 62.300 -0.369 0.000 1.036 90 V CB -1.593 29.963 31.823 -0.445 0.000 0.664 90 V HN 0.696 nan 8.190 nan 0.000 0.453 91 G N -0.035 108.697 108.800 -0.114 0.000 2.476 91 G HA2 -0.252 3.735 3.960 0.046 0.000 0.218 91 G HA3 -0.252 3.735 3.960 0.046 0.000 0.218 91 G C 1.452 176.300 174.900 -0.087 0.000 1.164 91 G CA 0.840 45.903 45.100 -0.061 0.000 0.768 91 G HN 0.481 nan 8.290 nan 0.000 0.560 92 E N 0.313 120.415 120.200 -0.164 0.000 2.152 92 E HA 0.012 4.389 4.350 0.046 0.000 0.192 92 E C 2.554 179.068 176.600 -0.144 0.000 0.983 92 E CA 0.296 56.570 56.400 -0.209 0.000 0.818 92 E CB -0.152 29.265 29.700 -0.471 0.000 0.758 92 E HN 0.555 nan 8.360 nan 0.000 0.467 93 I N 0.532 121.018 120.570 -0.141 0.000 2.439 93 I HA -0.191 4.007 4.170 0.046 0.000 0.251 93 I C 2.508 178.622 176.117 -0.005 0.000 1.139 93 I CA 0.731 61.986 61.300 -0.075 0.000 1.438 93 I CB -0.146 37.793 38.000 -0.102 0.000 1.085 93 I HN 0.011 nan 8.210 nan 0.000 0.427 94 S N 0.861 116.557 115.700 -0.006 0.000 2.382 94 S HA -0.219 4.278 4.470 0.046 0.000 0.228 94 S C 2.273 176.901 174.600 0.047 0.000 1.027 94 S CA 1.338 59.568 58.200 0.050 0.000 0.991 94 S CB -0.222 63.008 63.200 0.049 0.000 0.823 94 S HN 0.327 nan 8.310 nan 0.000 0.469 95 R N 0.296 120.802 120.500 0.011 0.000 2.081 95 R HA -0.026 4.342 4.340 0.046 0.000 0.235 95 R C 2.360 178.679 176.300 0.033 0.000 1.131 95 R CA 1.421 57.529 56.100 0.013 0.000 0.960 95 R CB -0.620 29.671 30.300 -0.014 0.000 0.856 95 R HN 0.484 nan 8.270 nan 0.000 0.436 96 A N 0.055 122.892 122.820 0.028 0.000 1.968 96 A HA -0.090 4.257 4.320 0.046 0.000 0.217 96 A C 1.965 179.600 177.584 0.085 0.000 1.169 96 A CA 1.547 53.612 52.037 0.046 0.000 0.638 96 A CB -0.217 18.802 19.000 0.032 0.000 0.812 96 A HN 0.540 nan 8.150 nan 0.000 0.446 97 S N -1.551 114.217 115.700 0.114 0.000 2.556 97 S HA 0.126 4.624 4.470 0.046 0.000 0.216 97 S C 0.587 175.340 174.600 0.256 0.000 0.970 97 S CA 0.530 58.849 58.200 0.199 0.000 0.912 97 S CB -0.276 63.065 63.200 0.236 0.000 0.790 97 S HN 0.560 nan 8.310 nan 0.000 0.504 98 Q N 0.191 120.084 119.800 0.155 0.000 2.435 98 Q HA -0.210 4.158 4.340 0.046 0.000 0.286 98 Q C 0.045 176.110 176.000 0.109 0.000 1.229 98 Q CA 0.678 56.547 55.803 0.111 0.000 0.884 98 Q CB -2.265 26.526 28.738 0.088 0.000 1.245 98 Q HN 0.828 nan 8.270 nan 0.000 0.488 99 A N -0.398 122.521 122.820 0.166 0.000 2.386 99 A HA 0.846 5.193 4.320 0.046 0.000 0.311 99 A C -0.163 177.509 177.584 0.148 0.000 1.068 99 A CA -0.051 52.067 52.037 0.135 0.000 0.743 99 A CB 1.454 20.601 19.000 0.244 0.000 1.258 99 A HN 0.455 nan 8.150 nan 0.000 0.429 100 A N 0.903 123.792 122.820 0.116 0.000 2.407 100 A HA 0.617 4.964 4.320 0.046 0.000 0.248 100 A C 0.583 178.358 177.584 0.318 0.000 1.082 100 A CA 0.384 52.529 52.037 0.180 0.000 0.785 100 A CB 0.093 19.149 19.000 0.093 0.000 1.020 100 A HN 2.218 nan 8.150 nan 0.000 0.489 101 A N 2.302 125.312 122.820 0.317 0.000 2.292 101 A HA 0.566 4.914 4.320 0.046 0.000 0.319 101 A C -0.168 177.555 177.584 0.233 0.000 1.206 101 A CA -0.519 51.674 52.037 0.260 0.000 0.835 101 A CB 0.486 19.566 19.000 0.133 0.000 1.164 101 A HN 0.994 nan 8.150 nan 0.000 0.505 102 L N 4.105 125.335 121.223 0.013 0.000 2.295 102 L HA 0.319 4.687 4.340 0.046 0.000 0.288 102 L C -1.111 175.672 176.870 -0.145 0.000 1.079 102 L CA -0.396 54.207 54.840 -0.396 0.000 0.830 102 L CB 0.609 42.261 42.059 -0.678 0.000 1.200 102 L HN 0.722 nan 8.230 nan 0.000 0.438 103 L N 6.794 127.948 121.223 -0.115 0.000 2.287 103 L HA 0.315 4.683 4.340 0.046 0.000 0.280 103 L C -0.400 176.456 176.870 -0.024 0.000 1.055 103 L CA 0.010 54.856 54.840 0.010 0.000 0.863 103 L CB 0.855 42.934 42.059 0.032 0.000 1.245 103 L HN 0.513 nan 8.230 nan 0.000 0.432 104 L N 3.420 124.653 121.223 0.016 0.000 2.380 104 L HA 0.202 4.570 4.340 0.046 0.000 0.273 104 L C -0.313 176.592 176.870 0.058 0.000 1.138 104 L CA -0.020 54.820 54.840 -0.000 0.000 0.832 104 L CB 1.264 43.346 42.059 0.040 0.000 1.124 104 L HN 0.645 nan 8.230 nan 0.000 0.454 105 D N 3.866 124.249 120.400 -0.028 0.000 2.540 105 D HA 0.174 4.842 4.640 0.046 0.000 0.251 105 D C -0.253 175.996 176.300 -0.084 0.000 1.159 105 D CA -0.388 53.566 54.000 -0.078 0.000 0.974 105 D CB -0.021 40.723 40.800 -0.093 0.000 0.996 105 D HN 0.273 nan 8.370 nan 0.000 0.512 106 Y N -0.164 120.153 120.300 0.029 0.000 2.281 106 Y HA 0.459 5.037 4.550 0.047 0.000 0.337 106 Y C 0.521 176.435 175.900 0.023 0.000 1.304 106 Y CA -1.130 56.959 58.100 -0.019 0.000 1.465 106 Y CB 0.425 38.853 38.460 -0.053 0.000 1.350 106 Y HN -0.087 nan 8.280 nan 0.000 0.575 107 R N 1.534 122.171 120.500 0.227 0.000 2.442 107 R HA 0.360 4.728 4.340 0.046 0.000 0.291 107 R C -0.894 175.606 176.300 0.334 0.000 1.069 107 R CA -0.271 55.921 56.100 0.153 0.000 1.022 107 R CB 0.255 30.535 30.300 -0.034 0.000 0.976 107 R HN 0.650 nan 8.270 nan 0.000 0.443 108 L N 2.398 123.792 121.223 0.286 0.000 2.325 108 L HA 0.457 4.825 4.340 0.046 0.000 0.279 108 L C 0.533 177.590 176.870 0.312 0.000 1.054 108 L CA -0.754 54.260 54.840 0.292 0.000 0.804 108 L CB 1.649 43.808 42.059 0.166 0.000 1.200 108 L HN 0.684 nan 8.230 nan 0.000 0.436 109 A N 4.117 127.142 122.820 0.340 0.000 2.313 109 A HA 0.436 4.784 4.320 0.046 0.000 0.261 109 A C -1.707 175.982 177.584 0.174 0.000 1.090 109 A CA -1.076 51.119 52.037 0.262 0.000 0.807 109 A CB -0.039 19.178 19.000 0.362 0.000 1.055 109 A HN 0.637 nan 8.150 nan 0.000 0.492 110 P HA 0.006 nan 4.420 nan 0.000 0.245 110 P C 0.340 177.637 177.300 -0.005 0.000 1.206 110 P CA 0.696 63.842 63.100 0.077 0.000 0.781 110 P CB 0.279 32.014 31.700 0.057 0.000 0.994 111 E N -0.316 119.841 120.200 -0.071 0.000 2.110 111 E HA -0.135 4.243 4.350 0.046 0.000 0.193 111 E C 0.607 176.901 176.600 -0.510 0.000 0.988 111 E CA 1.188 57.408 56.400 -0.301 0.000 0.804 111 E CB -0.576 28.899 29.700 -0.374 0.000 0.745 111 E HN 0.507 nan 8.360 nan 0.000 0.458 112 H N -0.096 119.023 119.070 0.083 0.000 2.736 112 H HA 0.314 4.897 4.556 0.046 0.000 0.271 112 H C -2.362 173.022 175.328 0.094 0.000 1.184 112 H CA -2.346 53.745 56.048 0.072 0.000 1.378 112 H CB 0.660 30.468 29.762 0.077 0.000 1.428 112 H HN 0.052 nan 8.280 nan 0.000 0.500 113 P HA 0.005 nan 4.420 nan 0.000 0.275 113 P C 0.303 177.551 177.300 -0.087 0.000 1.266 113 P CA -0.630 62.494 63.100 0.041 0.000 0.793 113 P CB 0.660 32.352 31.700 -0.013 0.000 1.074 114 F N 2.497 122.056 119.950 -0.652 0.000 2.635 114 F HA 0.045 4.599 4.527 0.046 0.000 0.379 114 F C -1.400 174.163 175.800 -0.395 0.000 1.094 114 F CA -0.797 56.699 58.000 -0.841 0.000 1.300 114 F CB -0.036 38.064 39.000 -1.501 0.000 1.035 114 F HN 0.269 nan 8.300 nan 0.000 0.581 115 P HA 0.205 nan 4.420 nan 0.000 0.254 115 P C 0.487 177.514 177.300 -0.454 0.000 1.620 115 P CA 0.571 62.925 63.100 -1.242 0.000 1.050 115 P CB 0.217 31.171 31.700 -1.244 0.000 1.539 116 A N 1.728 124.410 122.820 -0.229 0.000 1.884 116 A HA -0.183 4.165 4.320 0.046 0.000 0.219 116 A C 2.387 179.972 177.584 0.002 0.000 1.197 116 A CA 2.425 54.426 52.037 -0.061 0.000 0.637 116 A CB -1.477 17.556 19.000 0.055 0.000 0.827 116 A HN 0.291 nan 8.150 nan 0.000 0.450 117 A N -0.563 122.329 122.820 0.120 0.000 1.884 117 A HA -0.148 4.200 4.320 0.046 0.000 0.219 117 A C 2.269 179.775 177.584 -0.130 0.000 1.197 117 A CA 2.649 54.715 52.037 0.048 0.000 0.637 117 A CB -1.382 17.706 19.000 0.145 0.000 0.827 117 A HN 0.728 nan 8.150 nan 0.000 0.450 118 V N -0.124 119.729 119.914 -0.100 0.000 2.287 118 V HA -0.326 3.822 4.120 0.046 0.000 0.248 118 V C 2.338 178.331 176.094 -0.167 0.000 1.053 118 V CA 2.441 64.644 62.300 -0.161 0.000 1.027 118 V CB -1.212 30.506 31.823 -0.176 0.000 0.646 118 V HN 0.653 nan 8.190 nan 0.000 0.447 119 E N 0.163 120.272 120.200 -0.153 0.000 2.085 119 E HA -0.240 4.138 4.350 0.046 0.000 0.194 119 E C 2.042 178.596 176.600 -0.077 0.000 0.994 119 E CA 1.525 57.856 56.400 -0.115 0.000 0.801 119 E CB -0.253 29.382 29.700 -0.108 0.000 0.743 119 E HN 0.612 nan 8.360 nan 0.000 0.453 120 D N -0.107 120.256 120.400 -0.062 0.000 2.104 120 D HA -0.123 4.544 4.640 0.046 0.000 0.194 120 D C 1.973 178.249 176.300 -0.041 0.000 0.994 120 D CA 1.401 55.382 54.000 -0.032 0.000 0.830 120 D CB -0.685 40.136 40.800 0.035 0.000 0.959 120 D HN 0.273 nan 8.370 nan 0.000 0.452 121 G N 0.657 109.401 108.800 -0.093 0.000 2.421 121 G HA2 -0.205 3.783 3.960 0.046 0.000 0.216 121 G HA3 -0.205 3.783 3.960 0.046 0.000 0.216 121 G C 1.887 176.772 174.900 -0.025 0.000 1.171 121 G CA 1.019 46.064 45.100 -0.092 0.000 0.775 121 G HN 0.235 nan 8.290 nan 0.000 0.543 122 V N 1.803 121.688 119.914 -0.048 0.000 2.252 122 V HA -0.228 3.920 4.120 0.046 0.000 0.249 122 V C 3.354 179.503 176.094 0.091 0.000 1.056 122 V CA 2.289 64.599 62.300 0.018 0.000 1.022 122 V CB -1.080 30.715 31.823 -0.047 0.000 0.641 122 V HN 0.487 nan 8.190 nan 0.000 0.445 123 A N -0.197 122.649 122.820 0.043 0.000 1.933 123 A HA -0.068 4.280 4.320 0.046 0.000 0.218 123 A C 2.414 180.065 177.584 0.112 0.000 1.175 123 A CA 1.987 54.063 52.037 0.065 0.000 0.628 123 A CB -0.758 18.256 19.000 0.023 0.000 0.814 123 A HN 0.607 nan 8.150 nan 0.000 0.444 124 A N -1.532 121.336 122.820 0.080 0.000 1.933 124 A HA -0.107 4.241 4.320 0.046 0.000 0.218 124 A C 2.123 179.849 177.584 0.236 0.000 1.175 124 A CA 1.708 53.801 52.037 0.093 0.000 0.628 124 A CB -0.702 18.297 19.000 -0.002 0.000 0.814 124 A HN 0.724 nan 8.150 nan 0.000 0.444 125 Y N 0.096 120.445 120.300 0.082 0.000 2.153 125 Y HA -0.103 4.477 4.550 0.049 0.000 0.289 125 Y C 2.482 178.458 175.900 0.127 0.000 1.127 125 Y CA 1.664 59.818 58.100 0.090 0.000 1.131 125 Y CB -0.437 38.043 38.460 0.033 0.000 0.995 125 Y HN 0.205 nan 8.280 nan 0.000 0.505 126 R N -0.817 119.702 120.500 0.032 0.000 2.133 126 R HA -0.324 4.044 4.340 0.046 0.000 0.245 126 R C 2.124 178.456 176.300 0.053 0.000 1.137 126 R CA 2.407 58.504 56.100 -0.004 0.000 0.947 126 R CB -1.352 28.990 30.300 0.070 0.000 0.865 126 R HN 0.597 nan 8.270 nan 0.000 0.437 127 W N 1.359 122.642 121.300 -0.028 0.000 2.304 127 W HA -0.256 4.430 4.660 0.045 0.000 0.315 127 W C 1.936 178.487 176.519 0.053 0.000 1.233 127 W CA 1.773 59.124 57.345 0.010 0.000 1.261 127 W CB -0.550 28.916 29.460 0.010 0.000 1.150 127 W HN 0.064 nan 8.180 nan 0.000 0.494 128 L N -0.152 121.215 121.223 0.239 0.000 2.012 128 L HA -0.301 4.067 4.340 0.046 0.000 0.210 128 L C 2.582 179.509 176.870 0.094 0.000 1.073 128 L CA 1.687 56.623 54.840 0.160 0.000 0.748 128 L CB -1.089 41.043 42.059 0.122 0.000 0.891 128 L HN 0.080 nan 8.230 nan 0.000 0.431 129 L N -0.721 120.440 121.223 -0.103 0.000 2.017 129 L HA -0.251 4.117 4.340 0.046 0.000 0.208 129 L C 2.238 179.043 176.870 -0.108 0.000 1.073 129 L CA 1.180 55.948 54.840 -0.120 0.000 0.745 129 L CB -0.771 41.147 42.059 -0.235 0.000 0.894 129 L HN 0.261 nan 8.230 nan 0.000 0.432 130 D N -0.384 119.933 120.400 -0.138 0.000 2.190 130 D HA -0.194 4.474 4.640 0.046 0.000 0.200 130 D C 2.287 178.442 176.300 -0.243 0.000 0.992 130 D CA 0.973 54.871 54.000 -0.171 0.000 0.854 130 D CB -0.167 40.531 40.800 -0.170 0.000 0.936 130 D HN 0.262 nan 8.370 nan 0.000 0.462 131 Q N -0.756 118.845 119.800 -0.331 0.000 2.436 131 Q HA 0.099 4.467 4.340 0.046 0.000 0.209 131 Q C 1.529 177.334 176.000 -0.324 0.000 0.965 131 Q CA 1.009 56.597 55.803 -0.359 0.000 0.910 131 Q CB 0.070 28.592 28.738 -0.360 0.000 0.980 131 Q HN 0.403 nan 8.270 nan 0.000 0.491 132 G N -0.101 108.561 108.800 -0.231 0.000 2.134 132 G HA2 -0.228 3.759 3.960 0.046 0.000 0.209 132 G HA3 -0.228 3.759 3.960 0.046 0.000 0.209 132 G C -0.282 174.459 174.900 -0.265 0.000 0.993 132 G CA -0.417 44.543 45.100 -0.234 0.000 0.669 132 G HN 0.232 nan 8.290 nan 0.000 0.519 133 F N 1.884 121.796 119.950 -0.064 0.000 2.529 133 F HA 0.395 4.950 4.527 0.047 0.000 0.365 133 F C 1.279 177.062 175.800 -0.028 0.000 1.102 133 F CA -0.089 57.910 58.000 -0.002 0.000 1.271 133 F CB 0.696 39.728 39.000 0.053 0.000 1.120 133 F HN -0.149 nan 8.300 nan 0.000 0.579 134 K N 4.927 125.395 120.400 0.113 0.000 2.218 134 K HA 0.191 4.539 4.320 0.046 0.000 0.276 134 K C -1.866 174.732 176.600 -0.004 0.000 1.022 134 K CA -1.781 54.472 56.287 -0.056 0.000 0.946 134 K CB 0.662 32.975 32.500 -0.310 0.000 1.000 134 K HN 0.187 nan 8.250 nan 0.000 0.468 135 P HA -0.235 nan 4.420 nan 0.000 0.217 135 P C 1.189 178.581 177.300 0.154 0.000 1.148 135 P CA 1.412 64.592 63.100 0.133 0.000 0.828 135 P CB 0.200 31.976 31.700 0.127 0.000 0.783 136 Q N -0.825 118.984 119.800 0.016 0.000 2.436 136 Q HA -0.168 4.200 4.340 0.046 0.000 0.209 136 Q C 0.826 176.948 176.000 0.203 0.000 0.965 136 Q CA 1.474 57.318 55.803 0.067 0.000 0.910 136 Q CB -1.151 27.550 28.738 -0.062 0.000 0.980 136 Q HN 0.497 nan 8.270 nan 0.000 0.491 137 H N -0.259 118.895 119.070 0.139 0.000 2.549 137 H HA 0.395 4.978 4.556 0.045 0.000 0.279 137 H C -0.134 175.246 175.328 0.085 0.000 1.018 137 H CA -0.562 55.414 56.048 -0.119 0.000 1.175 137 H CB 0.598 30.289 29.762 -0.119 0.000 1.485 137 H HN 0.044 nan 8.280 nan 0.000 0.543 138 L N 0.307 121.859 121.223 0.549 0.000 2.334 138 L HA 0.454 4.822 4.340 0.046 0.000 0.273 138 L C -0.034 177.221 176.870 0.642 0.000 1.013 138 L CA -0.657 54.514 54.840 0.551 0.000 0.816 138 L CB 2.105 44.422 42.059 0.430 0.000 1.278 138 L HN -0.011 nan 8.230 nan 0.000 0.431 139 S N 2.043 118.046 115.700 0.505 0.000 2.595 139 S HA 0.766 5.264 4.470 0.046 0.000 0.281 139 S C -1.176 173.515 174.600 0.151 0.000 1.117 139 S CA -0.544 57.794 58.200 0.231 0.000 0.873 139 S CB 1.408 64.645 63.200 0.062 0.000 1.108 139 S HN 0.422 nan 8.310 nan 0.000 0.477 140 I N 2.348 122.936 120.570 0.029 0.000 2.499 140 I HA 0.506 4.703 4.170 0.046 0.000 0.288 140 I C -0.376 175.680 176.117 -0.102 0.000 1.048 140 I CA -0.524 60.748 61.300 -0.047 0.000 1.062 140 I CB 1.979 39.894 38.000 -0.142 0.000 1.238 140 I HN 0.482 nan 8.210 nan 0.000 0.426 141 S N 3.347 118.960 115.700 -0.144 0.000 2.570 141 S HA 0.979 5.476 4.470 0.046 0.000 0.286 141 S C -0.574 173.615 174.600 -0.685 0.000 1.099 141 S CA -0.407 57.653 58.200 -0.234 0.000 0.913 141 S CB 2.211 65.414 63.200 0.006 0.000 1.085 141 S HN 0.960 nan 8.310 nan 0.000 0.480 142 G N 1.643 110.061 108.800 -0.637 0.000 2.523 142 G HA2 0.486 4.473 3.960 0.046 0.000 0.291 142 G HA3 0.486 4.473 3.960 0.046 0.000 0.291 142 G C -2.442 172.224 174.900 -0.390 0.000 1.450 142 G CA -0.669 43.924 45.100 -0.846 0.000 0.790 142 G HN 0.744 nan 8.290 nan 0.000 0.496 143 D N -0.678 119.574 120.400 -0.247 0.000 2.619 143 D HA 0.677 5.345 4.640 0.046 0.000 0.241 143 D C 0.538 176.791 176.300 -0.078 0.000 1.087 143 D CA 0.226 54.152 54.000 -0.123 0.000 0.851 143 D CB 2.007 42.805 40.800 -0.004 0.000 1.474 143 D HN 0.923 nan 8.370 nan 0.000 0.478 144 S N 1.088 116.756 115.700 -0.053 0.000 4.069 144 S HA -0.369 4.128 4.470 0.046 0.000 0.626 144 S C 1.755 176.434 174.600 0.133 0.000 2.000 144 S CA 2.097 60.369 58.200 0.120 0.000 4.174 144 S CB -1.657 61.662 63.200 0.198 0.000 0.210 144 S HN 1.293 nan 8.310 nan 0.000 0.602 145 A N 0.822 123.704 122.820 0.103 0.000 1.958 145 A HA 0.011 4.359 4.320 0.046 0.000 0.221 145 A C 2.471 179.831 177.584 -0.373 0.000 1.178 145 A CA 2.829 54.750 52.037 -0.193 0.000 0.642 145 A CB -1.613 16.994 19.000 -0.655 0.000 0.816 145 A HN 1.756 nan 8.150 nan 0.000 0.453 146 G N -1.310 107.303 108.800 -0.312 0.000 2.484 146 G HA2 0.157 4.145 3.960 0.046 0.000 0.218 146 G HA3 0.157 4.145 3.960 0.046 0.000 0.218 146 G C 1.344 176.073 174.900 -0.285 0.000 1.130 146 G CA 1.117 46.005 45.100 -0.353 0.000 0.784 146 G HN 0.707 nan 8.290 nan 0.000 0.543 147 G N 0.757 109.445 108.800 -0.187 0.000 2.403 147 G HA2 0.129 4.116 3.960 0.046 0.000 0.216 147 G HA3 0.129 4.116 3.960 0.046 0.000 0.216 147 G C 1.690 176.537 174.900 -0.088 0.000 1.154 147 G CA 1.183 46.196 45.100 -0.146 0.000 0.784 147 G HN 0.467 nan 8.290 nan 0.000 0.538 148 G N 0.881 109.663 108.800 -0.031 0.000 2.421 148 G HA2 -0.164 3.824 3.960 0.046 0.000 0.216 148 G HA3 -0.164 3.824 3.960 0.046 0.000 0.216 148 G C 1.716 176.605 174.900 -0.018 0.000 1.171 148 G CA 0.602 45.705 45.100 0.004 0.000 0.775 148 G HN 0.350 nan 8.290 nan 0.000 0.543 149 L N 0.570 121.763 121.223 -0.049 0.000 2.081 149 L HA -0.138 4.229 4.340 0.046 0.000 0.212 149 L C 3.000 179.774 176.870 -0.159 0.000 1.080 149 L CA 1.056 55.838 54.840 -0.097 0.000 0.754 149 L CB -0.257 41.655 42.059 -0.245 0.000 0.893 149 L HN 0.138 nan 8.230 nan 0.000 0.433 150 V N -0.291 119.511 119.914 -0.186 0.000 2.332 150 V HA -0.329 3.819 4.120 0.046 0.000 0.248 150 V C 2.422 178.426 176.094 -0.150 0.000 1.055 150 V CA 1.393 63.575 62.300 -0.195 0.000 1.038 150 V CB -0.390 31.313 31.823 -0.200 0.000 0.651 150 V HN 0.344 nan 8.190 nan 0.000 0.450 151 L N -0.282 120.880 121.223 -0.101 0.000 2.095 151 L HA 0.025 4.393 4.340 0.046 0.000 0.204 151 L C 2.633 179.480 176.870 -0.038 0.000 1.080 151 L CA 2.223 57.028 54.840 -0.060 0.000 0.759 151 L CB -1.773 40.271 42.059 -0.025 0.000 0.914 151 L HN 0.342 nan 8.230 nan 0.000 0.439 152 A N -0.514 122.291 122.820 -0.025 0.000 1.858 152 A HA -0.162 4.186 4.320 0.046 0.000 0.216 152 A C 2.412 179.905 177.584 -0.153 0.000 1.190 152 A CA 1.874 53.906 52.037 -0.008 0.000 0.617 152 A CB -0.887 18.142 19.000 0.050 0.000 0.827 152 A HN 0.193 nan 8.150 nan 0.000 0.443 153 V N 0.230 120.037 119.914 -0.177 0.000 2.317 153 V HA -0.323 3.825 4.120 0.046 0.000 0.251 153 V C 2.588 178.550 176.094 -0.220 0.000 1.065 153 V CA 2.176 64.345 62.300 -0.218 0.000 1.049 153 V CB -0.843 30.849 31.823 -0.217 0.000 0.651 153 V HN 0.566 nan 8.190 nan 0.000 0.450 154 L N -0.743 120.367 121.223 -0.188 0.000 1.994 154 L HA -0.156 4.212 4.340 0.046 0.000 0.208 154 L C 2.467 179.283 176.870 -0.092 0.000 1.071 154 L CA 1.341 56.083 54.840 -0.163 0.000 0.745 154 L CB -0.651 41.333 42.059 -0.125 0.000 0.892 154 L HN 0.205 nan 8.230 nan 0.000 0.431 155 V N -1.026 118.860 119.914 -0.046 0.000 2.233 155 V HA -0.340 3.807 4.120 0.046 0.000 0.247 155 V C 2.660 178.751 176.094 -0.005 0.000 1.050 155 V CA 2.139 64.467 62.300 0.046 0.000 1.010 155 V CB -0.730 31.198 31.823 0.175 0.000 0.637 155 V HN 0.453 nan 8.190 nan 0.000 0.444 156 S N -0.284 115.229 115.700 -0.311 0.000 2.372 156 S HA -0.279 4.218 4.470 0.046 0.000 0.227 156 S C 2.111 176.618 174.600 -0.155 0.000 1.044 156 S CA 1.991 59.904 58.200 -0.478 0.000 1.050 156 S CB -0.489 62.206 63.200 -0.841 0.000 0.901 156 S HN 0.651 nan 8.310 nan 0.000 0.447 157 A N 1.757 124.510 122.820 -0.112 0.000 1.877 157 A HA -0.096 4.251 4.320 0.046 0.000 0.216 157 A C 2.230 179.833 177.584 0.031 0.000 1.186 157 A CA 1.641 53.674 52.037 -0.007 0.000 0.620 157 A CB -0.801 18.205 19.000 0.011 0.000 0.822 157 A HN 0.596 nan 8.150 nan 0.000 0.443 158 R N -0.214 120.295 120.500 0.017 0.000 2.080 158 R HA -0.195 4.172 4.340 0.046 0.000 0.236 158 R C 1.482 177.816 176.300 0.057 0.000 1.137 158 R CA 2.075 58.200 56.100 0.042 0.000 0.943 158 R CB -0.568 29.755 30.300 0.037 0.000 0.846 158 R HN 0.462 nan 8.270 nan 0.000 0.431 159 D N 0.643 121.088 120.400 0.075 0.000 2.228 159 D HA -0.179 4.488 4.640 0.046 0.000 0.203 159 D C 1.426 177.771 176.300 0.075 0.000 0.988 159 D CA 1.230 55.288 54.000 0.097 0.000 0.864 159 D CB -0.155 40.750 40.800 0.174 0.000 0.928 159 D HN 0.487 nan 8.370 nan 0.000 0.469 160 Q N -0.667 119.167 119.800 0.057 0.000 2.320 160 Q HA 0.261 4.628 4.340 0.046 0.000 0.201 160 Q C 1.043 177.071 176.000 0.048 0.000 0.910 160 Q CA 0.374 56.206 55.803 0.048 0.000 0.946 160 Q CB 0.741 29.500 28.738 0.036 0.000 1.062 160 Q HN 0.272 nan 8.270 nan 0.000 0.503 161 G N 0.965 109.796 108.800 0.052 0.000 2.153 161 G HA2 -0.230 3.758 3.960 0.046 0.000 0.252 161 G HA3 -0.230 3.758 3.960 0.046 0.000 0.252 161 G C 0.018 174.955 174.900 0.062 0.000 0.994 161 G CA -0.207 44.923 45.100 0.050 0.000 0.698 161 G HN 0.195 nan 8.290 nan 0.000 0.521 162 L N 1.245 122.520 121.223 0.086 0.000 2.395 162 L HA 0.441 4.809 4.340 0.046 0.000 0.269 162 L C -1.164 175.795 176.870 0.147 0.000 1.133 162 L CA -1.833 53.083 54.840 0.126 0.000 0.812 162 L CB 0.166 42.346 42.059 0.202 0.000 1.125 162 L HN 0.031 nan 8.230 nan 0.000 0.452 163 P HA 0.147 nan 4.420 nan 0.000 0.275 163 P C -0.424 177.007 177.300 0.218 0.000 1.228 163 P CA -0.611 62.576 63.100 0.144 0.000 0.786 163 P CB 0.695 32.459 31.700 0.106 0.000 0.927 164 M N 3.285 122.967 119.600 0.137 0.000 2.243 164 M HA 0.237 4.745 4.480 0.046 0.000 0.341 164 M C -1.724 174.676 176.300 0.167 0.000 1.130 164 M CA -1.881 53.483 55.300 0.107 0.000 1.162 164 M CB -0.418 32.214 32.600 0.053 0.000 1.497 164 M HN 0.292 nan 8.290 nan 0.000 0.456 165 P HA 0.231 nan 4.420 nan 0.000 0.289 165 P C -0.076 177.320 177.300 0.161 0.000 1.299 165 P CA -0.229 63.007 63.100 0.226 0.000 0.766 165 P CB 0.320 32.135 31.700 0.192 0.000 1.226 166 A N -0.396 122.550 122.820 0.210 0.000 2.119 166 A HA 0.140 4.488 4.320 0.046 0.000 0.217 166 A C 0.960 178.551 177.584 0.012 0.000 1.153 166 A CA 1.486 53.603 52.037 0.133 0.000 0.692 166 A CB -0.821 18.322 19.000 0.239 0.000 0.799 166 A HN 0.754 nan 8.150 nan 0.000 0.458 167 S N -3.385 112.322 115.700 0.011 0.000 2.595 167 S HA 0.689 5.187 4.470 0.046 0.000 0.270 167 S C -0.933 173.681 174.600 0.023 0.000 1.145 167 S CA -0.097 58.114 58.200 0.019 0.000 0.825 167 S CB 0.864 64.026 63.200 -0.063 0.000 1.107 167 S HN 1.669 nan 8.310 nan 0.000 0.461 168 A N 0.587 123.434 122.820 0.044 0.000 2.517 168 A HA 0.805 5.153 4.320 0.046 0.000 0.297 168 A C -1.636 175.884 177.584 -0.107 0.000 1.050 168 A CA -0.620 51.391 52.037 -0.044 0.000 0.694 168 A CB 1.019 19.977 19.000 -0.069 0.000 1.277 168 A HN 0.964 nan 8.150 nan 0.000 0.400 169 I N 3.163 123.637 120.570 -0.160 0.000 2.563 169 I HA 0.340 4.538 4.170 0.046 0.000 0.276 169 I C -2.537 173.437 176.117 -0.239 0.000 1.074 169 I CA -1.571 59.576 61.300 -0.254 0.000 1.124 169 I CB 1.951 39.785 38.000 -0.276 0.000 1.225 169 I HN 0.291 nan 8.210 nan 0.000 0.482 170 P HA 0.316 nan 4.420 nan 0.000 0.282 170 P C -0.381 176.809 177.300 -0.183 0.000 1.262 170 P CA 0.006 62.999 63.100 -0.179 0.000 0.773 170 P CB 0.728 32.361 31.700 -0.112 0.000 0.879 171 I N 2.108 122.545 120.570 -0.221 0.000 2.330 171 I HA 0.119 4.316 4.170 0.046 0.000 0.289 171 I C 0.459 176.479 176.117 -0.162 0.000 1.001 171 I CA -0.459 60.678 61.300 -0.271 0.000 1.193 171 I CB 0.556 38.229 38.000 -0.544 0.000 1.345 171 I HN 0.316 nan 8.210 nan 0.000 0.461 172 S N 4.805 120.495 115.700 -0.017 0.000 3.631 172 S HA -0.093 4.405 4.470 0.046 0.000 0.366 172 S C -2.183 172.482 174.600 0.109 0.000 0.993 172 S CA -0.319 57.918 58.200 0.061 0.000 1.167 172 S CB -1.480 61.661 63.200 -0.098 0.000 0.909 172 S HN 0.524 nan 8.310 nan 0.000 0.478 173 P HA 0.064 nan 4.420 nan 0.000 0.267 173 P C -0.152 177.307 177.300 0.264 0.000 1.205 173 P CA 0.013 63.183 63.100 0.117 0.000 0.765 173 P CB 0.341 32.077 31.700 0.060 0.000 0.828 174 W N 4.919 126.260 121.300 0.069 0.000 2.422 174 W HA 0.461 5.146 4.660 0.042 0.000 0.349 174 W C -0.297 176.290 176.519 0.113 0.000 1.062 174 W CA -1.068 56.345 57.345 0.113 0.000 1.497 174 W CB -0.325 29.205 29.460 0.117 0.000 1.407 174 W HN 0.465 nan 8.180 nan 0.000 0.393 175 A N 4.229 127.185 122.820 0.226 0.000 2.594 175 A HA 0.247 4.595 4.320 0.046 0.000 0.287 175 A C -0.539 177.051 177.584 0.011 0.000 1.227 175 A CA -0.048 52.019 52.037 0.049 0.000 0.952 175 A CB -0.045 18.979 19.000 0.040 0.000 1.161 175 A HN 0.334 nan 8.150 nan 0.000 0.524 176 D N -0.332 120.078 120.400 0.016 0.000 2.312 176 D HA 0.151 4.819 4.640 0.046 0.000 0.229 176 D C 0.694 177.070 176.300 0.127 0.000 1.337 176 D CA -0.330 53.751 54.000 0.135 0.000 0.964 176 D CB 0.467 41.389 40.800 0.204 0.000 1.456 176 D HN -0.036 nan 8.370 nan 0.000 0.547 177 M N 1.037 120.604 119.600 -0.056 0.000 2.446 177 M HA -0.069 4.438 4.480 0.046 0.000 0.263 177 M C 2.020 178.394 176.300 0.123 0.000 1.066 177 M CA 1.096 56.355 55.300 -0.068 0.000 1.087 177 M CB -1.386 31.101 32.600 -0.189 0.000 1.406 177 M HN 0.541 nan 8.290 nan 0.000 0.459 178 T N -2.652 111.989 114.554 0.145 0.000 2.951 178 T HA -0.092 4.286 4.350 0.046 0.000 0.268 178 T C 1.064 175.778 174.700 0.023 0.000 1.073 178 T CA 0.590 62.742 62.100 0.087 0.000 1.134 178 T CB -0.845 68.089 68.868 0.111 0.000 0.884 178 T HN 0.468 nan 8.240 nan 0.000 0.479 179 C N 2.612 121.929 119.300 0.028 0.000 3.268 179 C HA -0.097 4.391 4.460 0.046 0.000 0.277 179 C C 1.476 176.142 174.990 -0.540 0.000 1.259 179 C CA 0.635 59.380 59.018 -0.455 0.000 2.353 179 C CB -3.123 24.236 27.740 -0.635 0.000 1.482 179 C HN 0.915 nan 8.230 nan 0.000 0.513 180 T N -3.795 110.678 114.554 -0.135 0.000 3.016 180 T HA 0.134 4.511 4.350 0.046 0.000 0.271 180 T C 0.141 174.935 174.700 0.156 0.000 0.968 180 T CA 0.020 62.120 62.100 -0.001 0.000 0.891 180 T CB -0.018 68.885 68.868 0.058 0.000 1.149 180 T HN 0.697 nan 8.240 nan 0.000 0.524 181 N N 2.121 121.029 118.700 0.347 0.000 2.441 181 N HA 0.098 4.865 4.740 0.046 0.000 0.251 181 N C 0.275 175.982 175.510 0.327 0.000 1.242 181 N CA -0.318 52.942 53.050 0.350 0.000 0.898 181 N CB 0.609 39.324 38.487 0.379 0.000 1.100 181 N HN 0.038 nan 8.380 nan 0.000 0.443 182 D N 0.191 120.695 120.400 0.174 0.000 2.149 182 D HA -0.201 4.467 4.640 0.046 0.000 0.194 182 D C 1.801 178.162 176.300 0.102 0.000 1.001 182 D CA 1.507 55.579 54.000 0.120 0.000 0.849 182 D CB -0.244 40.597 40.800 0.069 0.000 0.939 182 D HN 0.562 nan 8.370 nan 0.000 0.449 183 S N -0.897 114.830 115.700 0.045 0.000 2.507 183 S HA -0.116 4.382 4.470 0.046 0.000 0.235 183 S C 1.874 176.397 174.600 -0.129 0.000 0.988 183 S CA 0.270 58.427 58.200 -0.072 0.000 0.944 183 S CB -0.723 62.391 63.200 -0.144 0.000 0.762 183 S HN 0.202 nan 8.310 nan 0.000 0.526 184 F N 1.886 121.843 119.950 0.012 0.000 2.234 184 F HA 0.144 4.700 4.527 0.049 0.000 0.299 184 F C 2.594 178.392 175.800 -0.003 0.000 1.087 184 F CA 1.029 59.028 58.000 -0.001 0.000 1.340 184 F CB -0.070 38.935 39.000 0.008 0.000 1.031 184 F HN 0.183 nan 8.300 nan 0.000 0.500 185 K N -0.863 119.633 120.400 0.160 0.000 2.121 185 K HA 0.005 4.353 4.320 0.046 0.000 0.203 185 K C 2.034 178.657 176.600 0.039 0.000 1.041 185 K CA 1.276 57.615 56.287 0.086 0.000 0.969 185 K CB -0.517 32.032 32.500 0.081 0.000 0.799 185 K HN -0.018 nan 8.250 nan 0.000 0.456 186 T N 1.456 116.028 114.554 0.029 0.000 2.699 186 T HA -0.106 4.272 4.350 0.046 0.000 0.268 186 T C 1.453 176.145 174.700 -0.014 0.000 1.036 186 T CA 1.307 63.411 62.100 0.006 0.000 1.147 186 T CB 0.019 68.890 68.868 0.005 0.000 0.862 186 T HN 0.073 nan 8.240 nan 0.000 0.446 187 R N 0.432 120.910 120.500 -0.035 0.000 2.427 187 R HA 0.475 4.842 4.340 0.046 0.000 0.262 187 R C 2.077 178.350 176.300 -0.046 0.000 0.943 187 R CA 0.290 56.359 56.100 -0.050 0.000 1.081 187 R CB -0.527 29.726 30.300 -0.078 0.000 1.166 187 R HN 0.360 nan 8.270 nan 0.000 0.534 188 A N 1.393 124.198 122.820 -0.025 0.000 1.877 188 A HA -0.198 4.149 4.320 0.046 0.000 0.216 188 A C 2.094 179.669 177.584 -0.015 0.000 1.186 188 A CA 1.461 53.490 52.037 -0.013 0.000 0.620 188 A CB -0.210 18.799 19.000 0.015 0.000 0.822 188 A HN 0.298 nan 8.150 nan 0.000 0.443 189 E N -0.559 119.633 120.200 -0.013 0.000 2.015 189 E HA -0.060 4.318 4.350 0.046 0.000 0.191 189 E C 2.277 178.865 176.600 -0.021 0.000 0.991 189 E CA 0.989 57.381 56.400 -0.014 0.000 0.802 189 E CB -0.304 29.389 29.700 -0.012 0.000 0.759 189 E HN 0.539 nan 8.360 nan 0.000 0.447 190 A N 1.101 123.905 122.820 -0.026 0.000 2.042 190 A HA -0.206 4.141 4.320 0.046 0.000 0.222 190 A C 1.188 178.753 177.584 -0.032 0.000 1.167 190 A CA 1.384 53.402 52.037 -0.032 0.000 0.649 190 A CB -0.390 18.588 19.000 -0.036 0.000 0.809 190 A HN 0.242 nan 8.150 nan 0.000 0.457 191 D N -0.136 120.245 120.400 -0.032 0.000 2.374 191 D HA 0.195 4.863 4.640 0.046 0.000 0.240 191 D C -1.713 174.575 176.300 -0.020 0.000 1.229 191 D CA -1.799 52.184 54.000 -0.028 0.000 0.895 191 D CB 0.956 41.726 40.800 -0.049 0.000 1.046 191 D HN 0.213 nan 8.370 nan 0.000 0.498 192 P HA 0.023 nan 4.420 nan 0.000 0.247 192 P C 0.185 177.483 177.300 -0.003 0.000 1.225 192 P CA 0.095 63.186 63.100 -0.015 0.000 0.768 192 P CB 0.256 31.939 31.700 -0.028 0.000 1.020 198 G N 1.117 109.912 108.800 -0.009 0.000 2.394 198 G HA2 -0.003 3.985 3.960 0.046 0.000 0.215 198 G HA3 -0.003 3.985 3.960 0.046 0.000 0.215 198 G C 1.690 176.574 174.900 -0.026 0.000 1.165 198 G CA 1.118 46.212 45.100 -0.011 0.000 0.784 198 G HN 0.493 nan 8.290 nan 0.000 0.535 199 I N 0.563 121.089 120.570 -0.074 0.000 2.493 199 I HA -0.087 4.110 4.170 0.046 0.000 0.254 199 I C 2.011 178.129 176.117 0.001 0.000 1.160 199 I CA 0.622 61.825 61.300 -0.161 0.000 1.445 199 I CB 0.001 37.811 38.000 -0.318 0.000 1.086 199 I HN 0.049 nan 8.210 nan 0.000 0.433 200 N N 1.056 119.773 118.700 0.027 0.000 2.331 200 N HA -0.204 4.564 4.740 0.046 0.000 0.180 200 N C 1.724 177.303 175.510 0.114 0.000 1.019 200 N CA 0.932 54.029 53.050 0.079 0.000 0.881 200 N CB -0.044 38.455 38.487 0.020 0.000 0.972 200 N HN 0.357 nan 8.380 nan 0.000 0.435 201 K N 0.823 121.281 120.400 0.096 0.000 2.076 201 K HA 0.127 4.475 4.320 0.046 0.000 0.204 201 K C 2.040 178.734 176.600 0.156 0.000 1.051 201 K CA 0.607 56.954 56.287 0.099 0.000 0.949 201 K CB 0.000 32.541 32.500 0.068 0.000 0.726 201 K HN -0.064 nan 8.250 nan 0.000 0.443 202 M N 0.341 120.062 119.600 0.202 0.000 2.082 202 M HA -0.203 4.304 4.480 0.046 0.000 0.258 202 M C 2.241 178.799 176.300 0.429 0.000 1.071 202 M CA 2.172 57.666 55.300 0.324 0.000 1.103 202 M CB -0.454 32.362 32.600 0.361 0.000 1.307 202 M HN 0.327 nan 8.290 nan 0.000 0.409 203 A N 0.023 123.158 122.820 0.525 0.000 1.908 203 A HA -0.148 4.200 4.320 0.046 0.000 0.218 203 A C 2.325 180.029 177.584 0.200 0.000 1.181 203 A CA 2.197 54.452 52.037 0.363 0.000 0.627 203 A CB -1.180 18.030 19.000 0.349 0.000 0.818 203 A HN 0.558 nan 8.150 nan 0.000 0.445 204 A N -0.363 122.556 122.820 0.166 0.000 1.858 204 A HA -0.166 4.181 4.320 0.046 0.000 0.216 204 A C 2.247 179.895 177.584 0.106 0.000 1.190 204 A CA 1.516 53.612 52.037 0.098 0.000 0.617 204 A CB -0.525 18.521 19.000 0.077 0.000 0.827 204 A HN 0.536 nan 8.150 nan 0.000 0.443 205 R N -2.238 118.350 120.500 0.147 0.000 2.105 205 R HA -0.176 4.191 4.340 0.046 0.000 0.239 205 R C 2.142 178.565 176.300 0.205 0.000 1.135 205 R CA 1.793 57.986 56.100 0.155 0.000 0.967 205 R CB -0.489 29.910 30.300 0.165 0.000 0.861 205 R HN 0.711 nan 8.270 nan 0.000 0.442 206 Y N 1.206 121.555 120.300 0.082 0.000 2.206 206 Y HA -0.062 4.515 4.550 0.046 0.000 0.292 206 Y C 1.912 177.809 175.900 -0.004 0.000 1.123 206 Y CA 1.172 59.294 58.100 0.038 0.000 1.142 206 Y CB -0.255 38.179 38.460 -0.043 0.000 1.006 206 Y HN -0.097 nan 8.280 nan 0.000 0.518 207 L N 0.084 121.259 121.223 -0.080 0.000 2.072 207 L HA -0.161 4.207 4.340 0.046 0.000 0.205 207 L C 1.011 177.808 176.870 -0.121 0.000 1.079 207 L CA 1.357 56.044 54.840 -0.254 0.000 0.752 207 L CB -0.624 41.309 42.059 -0.210 0.000 0.906 207 L HN 0.286 nan 8.230 nan 0.000 0.436 208 N N 0.251 118.925 118.700 -0.044 0.000 2.738 208 N HA -0.209 4.558 4.740 0.046 0.000 0.249 208 N C 0.722 176.218 175.510 -0.024 0.000 1.047 208 N CA 0.954 53.994 53.050 -0.018 0.000 0.707 208 N CB -1.134 37.346 38.487 -0.011 0.000 0.937 208 N HN 0.585 nan 8.380 nan 0.000 0.545 209 G N -2.190 106.590 108.800 -0.034 0.000 2.205 209 G HA2 -0.127 3.860 3.960 0.046 0.000 0.261 209 G HA3 -0.127 3.860 3.960 0.046 0.000 0.261 209 G C 0.528 175.402 174.900 -0.044 0.000 0.980 209 G CA 0.988 46.067 45.100 -0.035 0.000 0.632 209 G HN 1.588 nan 8.290 nan 0.000 0.533 210 A N 0.238 123.025 122.820 -0.056 0.000 2.547 210 A HA 0.397 4.745 4.320 0.046 0.000 0.233 210 A C 0.687 178.197 177.584 -0.125 0.000 1.067 210 A CA 0.834 52.831 52.037 -0.067 0.000 0.763 210 A CB 0.139 19.070 19.000 -0.115 0.000 1.007 210 A HN 0.660 nan 8.150 nan 0.000 0.506 211 D N 1.551 121.895 120.400 -0.093 0.000 2.472 211 D HA 0.199 4.867 4.640 0.046 0.000 0.248 211 D C 1.206 177.389 176.300 -0.194 0.000 1.174 211 D CA 0.942 54.866 54.000 -0.125 0.000 0.883 211 D CB 0.748 41.488 40.800 -0.101 0.000 1.149 211 D HN 0.549 nan 8.370 nan 0.000 0.488 212 A N 4.703 127.408 122.820 -0.192 0.000 2.172 212 A HA -0.118 4.230 4.320 0.046 0.000 0.216 212 A C 1.625 179.083 177.584 -0.210 0.000 1.154 212 A CA 0.945 52.862 52.037 -0.200 0.000 0.701 212 A CB -0.031 18.892 19.000 -0.128 0.000 0.789 212 A HN 0.600 nan 8.150 nan 0.000 0.465 213 K N -0.392 119.827 120.400 -0.301 0.000 2.399 213 K HA 0.065 4.413 4.320 0.046 0.000 0.204 213 K C 0.027 176.477 176.600 -0.250 0.000 1.023 213 K CA -0.358 55.626 56.287 -0.505 0.000 1.127 213 K CB 0.138 32.104 32.500 -0.890 0.000 0.856 213 K HN 0.513 nan 8.250 nan 0.000 0.514 214 H N 2.443 121.362 119.070 -0.252 0.000 3.004 214 H HA 0.013 4.596 4.556 0.045 0.000 0.316 214 H C -1.868 173.404 175.328 -0.094 0.000 1.014 214 H CA -1.496 54.438 56.048 -0.190 0.000 1.454 214 H CB 1.216 30.840 29.762 -0.230 0.000 1.472 214 H HN -0.046 nan 8.280 nan 0.000 0.571 215 P HA -0.155 nan 4.420 nan 0.000 0.219 215 P C 0.790 178.333 177.300 0.404 0.000 1.146 215 P CA 1.533 64.742 63.100 0.182 0.000 0.808 215 P CB -0.081 31.603 31.700 -0.026 0.000 0.779 216 Y N -1.763 118.822 120.300 0.475 0.000 2.510 216 Y HA 0.251 4.827 4.550 0.044 0.000 0.273 216 Y C 2.381 178.406 175.900 0.208 0.000 1.119 216 Y CA -0.004 58.267 58.100 0.284 0.000 1.286 216 Y CB 0.040 38.666 38.460 0.276 0.000 1.061 216 Y HN -0.051 nan 8.280 nan 0.000 0.542 217 A N -0.599 122.303 122.820 0.136 0.000 1.924 217 A HA 0.067 4.414 4.320 0.046 0.000 0.211 217 A C 1.128 178.654 177.584 -0.096 0.000 1.198 217 A CA 0.554 52.454 52.037 -0.229 0.000 0.657 217 A CB -0.132 18.308 19.000 -0.933 0.000 0.852 217 A HN 0.090 nan 8.150 nan 0.000 0.454 218 S N 0.836 116.553 115.700 0.027 0.000 2.130 218 S HA 0.367 4.864 4.470 0.046 0.000 0.165 218 S C -2.374 172.340 174.600 0.191 0.000 1.677 218 S CA -0.933 57.340 58.200 0.121 0.000 1.227 218 S CB 1.107 64.491 63.200 0.305 0.000 1.115 218 S HN 0.248 nan 8.310 nan 0.000 0.452 219 P HA -0.041 nan 4.420 nan 0.000 0.226 219 P C 0.841 178.150 177.300 0.014 0.000 1.146 219 P CA 0.823 63.981 63.100 0.096 0.000 0.773 219 P CB 0.059 31.802 31.700 0.072 0.000 0.772 220 N N -1.122 117.522 118.700 -0.094 0.000 2.520 220 N HA -0.051 4.717 4.740 0.046 0.000 0.185 220 N C 0.813 176.057 175.510 -0.444 0.000 1.068 220 N CA 0.784 53.670 53.050 -0.274 0.000 0.911 220 N CB -0.711 37.555 38.487 -0.369 0.000 0.961 220 N HN 0.265 nan 8.380 nan 0.000 0.446 221 F N -0.411 119.549 119.950 0.018 0.000 2.695 221 F HA 0.418 4.977 4.527 0.054 0.000 0.303 221 F C 1.145 176.943 175.800 -0.004 0.000 1.091 221 F CA -0.516 57.484 58.000 0.001 0.000 1.300 221 F CB 0.133 39.123 39.000 -0.018 0.000 1.071 221 F HN -0.129 nan 8.300 nan 0.000 0.578 222 A N 0.719 123.624 122.820 0.142 0.000 2.286 222 A HA 0.215 4.563 4.320 0.046 0.000 0.286 222 A C 0.106 177.732 177.584 0.069 0.000 1.097 222 A CA -0.588 51.512 52.037 0.105 0.000 0.821 222 A CB 0.144 19.224 19.000 0.135 0.000 1.076 222 A HN 0.331 nan 8.150 nan 0.000 0.490 223 N N 1.738 120.475 118.700 0.062 0.000 2.401 223 N HA 0.183 4.951 4.740 0.046 0.000 0.255 223 N C -0.136 175.406 175.510 0.053 0.000 1.110 223 N CA -0.316 52.763 53.050 0.048 0.000 0.949 223 N CB 0.358 38.869 38.487 0.039 0.000 1.110 223 N HN 0.597 nan 8.380 nan 0.000 0.490 224 L N 2.388 123.634 121.223 0.039 0.000 2.611 224 L HA 0.145 4.513 4.340 0.046 0.000 0.229 224 L C 0.839 177.727 176.870 0.029 0.000 1.137 224 L CA -0.034 54.826 54.840 0.033 0.000 0.901 224 L CB -0.256 41.816 42.059 0.021 0.000 1.098 224 L HN 0.496 nan 8.230 nan 0.000 0.456 225 K N 0.951 121.370 120.400 0.031 0.000 2.453 225 K HA 0.175 4.523 4.320 0.046 0.000 0.280 225 K C 1.099 177.716 176.600 0.029 0.000 1.045 225 K CA 1.054 57.358 56.287 0.028 0.000 1.059 225 K CB 0.169 32.686 32.500 0.028 0.000 0.901 225 K HN 0.255 nan 8.250 nan 0.000 0.475 226 G N 2.915 111.731 108.800 0.027 0.000 2.176 226 G HA2 -0.227 3.760 3.960 0.046 0.000 0.232 226 G HA3 -0.227 3.760 3.960 0.046 0.000 0.232 226 G C 0.070 174.985 174.900 0.025 0.000 0.986 226 G CA -0.338 44.779 45.100 0.028 0.000 0.643 226 G HN 0.471 nan 8.290 nan 0.000 0.522 227 L N 2.201 123.436 121.223 0.020 0.000 2.452 227 L HA 0.327 4.695 4.340 0.046 0.000 0.267 227 L C -0.781 176.101 176.870 0.019 0.000 1.188 227 L CA -1.315 53.532 54.840 0.011 0.000 0.821 227 L CB 0.277 42.338 42.059 0.002 0.000 1.102 227 L HN 0.100 nan 8.230 nan 0.000 0.470 228 P HA 0.301 nan 4.420 nan 0.000 0.279 228 P C -2.704 174.628 177.300 0.052 0.000 1.282 228 P CA -1.834 61.287 63.100 0.034 0.000 0.788 228 P CB -0.256 31.465 31.700 0.035 0.000 1.139 229 P HA 0.153 nan 4.420 nan 0.000 0.268 229 P C -0.683 176.747 177.300 0.215 0.000 1.205 229 P CA 0.334 63.522 63.100 0.148 0.000 0.771 229 P CB 0.148 31.939 31.700 0.153 0.000 0.858 230 L N 3.701 125.006 121.223 0.137 0.000 2.322 230 L HA 0.430 4.798 4.340 0.046 0.000 0.281 230 L C -0.242 176.476 176.870 -0.253 0.000 1.014 230 L CA -0.221 54.600 54.840 -0.032 0.000 0.815 230 L CB 1.110 43.144 42.059 -0.042 0.000 1.247 230 L HN 0.320 nan 8.230 nan 0.000 0.421 231 L N 5.182 126.021 121.223 -0.639 0.000 2.298 231 L HA 0.568 4.936 4.340 0.046 0.000 0.284 231 L C -0.912 175.718 176.870 -0.399 0.000 1.013 231 L CA -0.441 53.927 54.840 -0.788 0.000 0.824 231 L CB 1.056 42.248 42.059 -1.445 0.000 1.221 231 L HN 0.537 nan 8.230 nan 0.000 0.418 232 I N 4.181 124.650 120.570 -0.168 0.000 2.339 232 I HA 0.281 4.479 4.170 0.046 0.000 0.290 232 I C -0.537 175.680 176.117 0.166 0.000 0.994 232 I CA -0.619 60.660 61.300 -0.036 0.000 1.191 232 I CB 1.104 39.112 38.000 0.013 0.000 1.343 232 I HN 0.485 nan 8.210 nan 0.000 0.458 233 H N 4.913 123.995 119.070 0.020 0.000 2.473 233 H HA 0.737 5.313 4.556 0.033 0.000 0.327 233 H C -0.646 174.829 175.328 0.245 0.000 1.105 233 H CA -0.649 55.502 56.048 0.172 0.000 1.280 233 H CB 2.052 31.838 29.762 0.039 0.000 1.450 233 H HN 0.318 nan 8.280 nan 0.000 0.492 234 V N 1.769 121.989 119.914 0.509 0.000 3.178 234 V HA 0.677 4.825 4.120 0.046 0.000 0.302 234 V C -0.426 175.867 176.094 0.331 0.000 1.262 234 V CA -0.474 62.079 62.300 0.421 0.000 1.030 234 V CB 2.567 34.529 31.823 0.231 0.000 1.074 234 V HN 0.910 nan 8.190 nan 0.000 0.438 235 G N 1.801 110.716 108.800 0.192 0.000 2.371 235 G HA2 0.474 4.462 3.960 0.046 0.000 0.326 235 G HA3 0.474 4.462 3.960 0.046 0.000 0.326 235 G C 0.298 175.165 174.900 -0.054 0.000 1.127 235 G CA -0.263 44.752 45.100 -0.141 0.000 0.885 235 G HN 0.989 nan 8.290 nan 0.000 0.477 236 R N 0.613 121.057 120.500 -0.094 0.000 2.139 236 R HA -0.096 4.272 4.340 0.046 0.000 0.243 236 R C 0.150 176.417 176.300 -0.054 0.000 1.145 236 R CA 1.474 57.539 56.100 -0.059 0.000 0.976 236 R CB 0.189 30.449 30.300 -0.067 0.000 0.866 236 R HN 0.417 nan 8.270 nan 0.000 0.449 237 D N 0.996 121.357 120.400 -0.064 0.000 3.163 237 D HA 0.058 4.726 4.640 0.046 0.000 0.284 237 D C -0.790 175.492 176.300 -0.029 0.000 1.368 237 D CA 0.118 54.087 54.000 -0.050 0.000 0.895 237 D CB 0.273 41.038 40.800 -0.058 0.000 1.061 237 D HN 0.511 nan 8.370 nan 0.000 0.496 238 E N -2.158 118.023 120.200 -0.031 0.000 2.340 238 E HA 0.316 4.694 4.350 0.046 0.000 0.273 238 E C 0.061 176.585 176.600 -0.128 0.000 0.891 238 E CA -0.842 55.536 56.400 -0.037 0.000 0.757 238 E CB 1.579 31.321 29.700 0.069 0.000 1.231 238 E HN -0.249 nan 8.360 nan 0.000 0.439 239 V N 2.057 121.842 119.914 -0.216 0.000 2.626 239 V HA -0.150 3.997 4.120 0.046 0.000 0.252 239 V C 1.636 177.304 176.094 -0.710 0.000 1.067 239 V CA 1.382 63.421 62.300 -0.435 0.000 1.081 239 V CB -0.396 31.210 31.823 -0.361 0.000 0.686 239 V HN 0.662 nan 8.190 nan 0.000 0.468 240 L N -0.555 120.416 121.223 -0.421 0.000 2.627 240 L HA 0.068 4.436 4.340 0.046 0.000 0.232 240 L C 1.937 178.751 176.870 -0.094 0.000 1.150 240 L CA 0.125 54.805 54.840 -0.266 0.000 0.917 240 L CB -0.301 41.727 42.059 -0.052 0.000 1.104 240 L HN 0.342 nan 8.230 nan 0.000 0.445 241 L N 0.145 121.308 121.223 -0.101 0.000 1.971 241 L HA -0.300 4.068 4.340 0.046 0.000 0.215 241 L C 2.041 178.906 176.870 -0.007 0.000 1.072 241 L CA 1.875 56.701 54.840 -0.025 0.000 0.758 241 L CB -0.117 41.920 42.059 -0.038 0.000 0.889 241 L HN 0.381 nan 8.230 nan 0.000 0.433 242 D N 0.073 120.453 120.400 -0.033 0.000 2.149 242 D HA -0.244 4.424 4.640 0.046 0.000 0.194 242 D C 1.713 178.039 176.300 0.042 0.000 1.001 242 D CA 1.693 55.700 54.000 0.011 0.000 0.849 242 D CB -0.340 40.475 40.800 0.025 0.000 0.939 242 D HN 0.416 nan 8.370 nan 0.000 0.449 243 D N -0.642 119.797 120.400 0.065 0.000 2.133 243 D HA -0.091 4.577 4.640 0.046 0.000 0.195 243 D C 2.081 178.420 176.300 0.064 0.000 0.997 243 D CA 1.073 55.133 54.000 0.100 0.000 0.840 243 D CB -0.168 40.742 40.800 0.184 0.000 0.947 243 D HN 0.027 nan 8.370 nan 0.000 0.452 244 S N -0.665 115.074 115.700 0.066 0.000 2.377 244 S HA 0.025 4.523 4.470 0.046 0.000 0.223 244 S C 2.048 176.674 174.600 0.045 0.000 1.030 244 S CA 0.248 58.486 58.200 0.063 0.000 0.970 244 S CB -0.015 63.239 63.200 0.090 0.000 0.830 244 S HN 0.239 nan 8.310 nan 0.000 0.473 245 I N 1.444 122.037 120.570 0.039 0.000 2.226 245 I HA -0.221 3.976 4.170 0.046 0.000 0.245 245 I C 2.249 178.376 176.117 0.016 0.000 1.100 245 I CA 1.246 62.563 61.300 0.029 0.000 1.374 245 I CB -0.314 37.701 38.000 0.024 0.000 1.057 245 I HN 0.225 nan 8.210 nan 0.000 0.413 246 K N 0.398 120.803 120.400 0.008 0.000 2.103 246 K HA -0.146 4.202 4.320 0.046 0.000 0.204 246 K C 2.090 178.674 176.600 -0.027 0.000 1.052 246 K CA 0.941 57.218 56.287 -0.016 0.000 0.945 246 K CB -0.253 32.225 32.500 -0.037 0.000 0.722 246 K HN 0.109 nan 8.250 nan 0.000 0.443 247 L N 2.176 123.388 121.223 -0.018 0.000 2.013 247 L HA -0.246 4.122 4.340 0.046 0.000 0.212 247 L C 1.833 178.698 176.870 -0.008 0.000 1.073 247 L CA 2.043 56.872 54.840 -0.018 0.000 0.753 247 L CB -0.599 41.459 42.059 -0.002 0.000 0.890 247 L HN 0.140 nan 8.230 nan 0.000 0.432 248 D N -0.752 119.651 120.400 0.005 0.000 2.092 248 D HA -0.194 4.474 4.640 0.046 0.000 0.193 248 D C 2.103 178.409 176.300 0.009 0.000 0.994 248 D CA 1.643 55.650 54.000 0.012 0.000 0.828 248 D CB -0.121 40.693 40.800 0.023 0.000 0.963 248 D HN 0.467 nan 8.370 nan 0.000 0.450 249 A N 0.029 122.853 122.820 0.005 0.000 1.877 249 A HA -0.160 4.188 4.320 0.046 0.000 0.216 249 A C 2.144 179.728 177.584 -0.001 0.000 1.186 249 A CA 2.050 54.089 52.037 0.004 0.000 0.620 249 A CB -0.681 18.321 19.000 0.003 0.000 0.822 249 A HN 0.211 nan 8.150 nan 0.000 0.443 250 K N -0.011 120.382 120.400 -0.012 0.000 2.009 250 K HA -0.104 4.243 4.320 0.046 0.000 0.210 250 K C 2.109 178.708 176.600 -0.001 0.000 1.049 250 K CA 1.756 58.035 56.287 -0.014 0.000 0.929 250 K CB -0.576 31.903 32.500 -0.035 0.000 0.714 250 K HN 0.347 nan 8.250 nan 0.000 0.440 251 A N 1.088 123.909 122.820 0.000 0.000 1.884 251 A HA -0.302 4.046 4.320 0.046 0.000 0.219 251 A C 1.995 179.588 177.584 0.014 0.000 1.197 251 A CA 2.349 54.391 52.037 0.008 0.000 0.637 251 A CB -0.640 18.365 19.000 0.007 0.000 0.827 251 A HN 0.401 nan 8.150 nan 0.000 0.450 252 K N -0.635 119.774 120.400 0.015 0.000 2.009 252 K HA -0.104 4.244 4.320 0.046 0.000 0.210 252 K C 2.388 178.998 176.600 0.017 0.000 1.049 252 K CA 1.223 57.520 56.287 0.018 0.000 0.929 252 K CB -0.427 32.084 32.500 0.018 0.000 0.714 252 K HN 0.460 nan 8.250 nan 0.000 0.440 253 A N 1.926 124.754 122.820 0.014 0.000 1.908 253 A HA -0.209 4.139 4.320 0.046 0.000 0.218 253 A C 1.500 179.093 177.584 0.015 0.000 1.181 253 A CA 2.055 54.100 52.037 0.013 0.000 0.627 253 A CB -0.404 18.602 19.000 0.011 0.000 0.818 253 A HN 0.194 nan 8.150 nan 0.000 0.445 254 D N -1.894 118.515 120.400 0.015 0.000 2.349 254 D HA 0.292 4.960 4.640 0.046 0.000 0.224 254 D C 1.314 177.626 176.300 0.020 0.000 1.029 254 D CA 1.178 55.188 54.000 0.018 0.000 0.879 254 D CB 0.207 41.018 40.800 0.019 0.000 0.906 254 D HN 0.626 nan 8.370 nan 0.000 0.528 255 G N -0.337 108.475 108.800 0.020 0.000 2.179 255 G HA2 -0.249 3.739 3.960 0.046 0.000 0.220 255 G HA3 -0.249 3.739 3.960 0.046 0.000 0.220 255 G C 0.305 175.219 174.900 0.024 0.000 0.990 255 G CA 0.081 45.194 45.100 0.022 0.000 0.646 255 G HN 0.241 nan 8.290 nan 0.000 0.517 256 V N 0.715 120.644 119.914 0.025 0.000 2.583 256 V HA 0.414 4.562 4.120 0.046 0.000 0.287 256 V C 1.056 177.171 176.094 0.035 0.000 1.051 256 V CA -0.249 62.068 62.300 0.029 0.000 1.010 256 V CB 1.551 33.388 31.823 0.024 0.000 0.988 256 V HN 0.306 nan 8.190 nan 0.000 0.478 257 K N 3.248 123.675 120.400 0.045 0.000 2.165 257 K HA 0.134 4.481 4.320 0.046 0.000 0.270 257 K C 0.114 176.759 176.600 0.076 0.000 1.091 257 K CA 0.503 56.827 56.287 0.062 0.000 1.019 257 K CB -0.098 32.446 32.500 0.072 0.000 1.101 257 K HN 0.729 nan 8.250 nan 0.000 0.397 258 S N 2.442 118.177 115.700 0.057 0.000 2.489 258 S HA 0.440 4.938 4.470 0.046 0.000 0.291 258 S C -0.884 173.748 174.600 0.054 0.000 1.151 258 S CA -0.633 57.593 58.200 0.043 0.000 1.082 258 S CB 0.932 64.147 63.200 0.024 0.000 1.019 258 S HN 0.541 nan 8.310 nan 0.000 0.492 259 T N 5.133 119.708 114.554 0.036 0.000 2.833 259 T HA 0.365 4.743 4.350 0.046 0.000 0.297 259 T C -0.689 174.029 174.700 0.029 0.000 1.015 259 T CA -0.440 61.688 62.100 0.047 0.000 0.963 259 T CB 0.628 69.547 68.868 0.085 0.000 0.955 259 T HN 0.535 nan 8.240 nan 0.000 0.449 260 L N 3.637 124.898 121.223 0.062 0.000 2.289 260 L HA 0.491 4.859 4.340 0.046 0.000 0.285 260 L C -0.298 176.661 176.870 0.148 0.000 1.049 260 L CA -0.478 54.420 54.840 0.097 0.000 0.804 260 L CB 0.907 43.013 42.059 0.077 0.000 1.195 260 L HN 0.675 nan 8.230 nan 0.000 0.428 261 E N 6.217 126.570 120.200 0.256 0.000 2.186 261 E HA 0.337 4.715 4.350 0.046 0.000 0.255 261 E C -0.971 175.844 176.600 0.358 0.000 0.881 261 E CA -0.430 56.151 56.400 0.302 0.000 0.752 261 E CB 2.094 32.084 29.700 0.483 0.000 1.176 261 E HN 0.510 nan 8.360 nan 0.000 0.421 262 I N 2.945 123.635 120.570 0.200 0.000 2.322 262 I HA 0.160 4.357 4.170 0.046 0.000 0.292 262 I C -0.475 175.723 176.117 0.136 0.000 1.060 262 I CA -0.478 60.921 61.300 0.166 0.000 1.309 262 I CB 0.222 38.260 38.000 0.064 0.000 1.415 262 I HN 0.363 nan 8.210 nan 0.000 0.492 263 W N 5.665 126.833 121.300 -0.219 0.000 2.322 263 W HA 0.243 4.923 4.660 0.033 0.000 0.307 263 W C 0.401 176.704 176.519 -0.361 0.000 1.220 263 W CA -0.436 56.706 57.345 -0.339 0.000 1.210 263 W CB 0.121 29.224 29.460 -0.595 0.000 1.223 263 W HN 0.386 nan 8.180 nan 0.000 0.511 264 D N 3.228 123.567 120.400 -0.102 0.000 2.399 264 D HA -0.029 4.639 4.640 0.046 0.000 0.241 264 D C 0.707 176.920 176.300 -0.145 0.000 1.133 264 D CA 0.787 54.718 54.000 -0.115 0.000 0.890 264 D CB 0.639 41.376 40.800 -0.105 0.000 1.201 264 D HN 0.464 nan 8.370 nan 0.000 0.432 265 D N -0.658 119.662 120.400 -0.133 0.000 2.978 265 D HA -0.174 4.494 4.640 0.046 0.000 0.205 265 D C 0.172 176.360 176.300 -0.186 0.000 1.093 265 D CA 0.843 54.764 54.000 -0.132 0.000 1.006 265 D CB -0.400 40.335 40.800 -0.109 0.000 1.116 265 D HN 0.303 nan 8.370 nan 0.000 0.419 266 M N 0.489 119.906 119.600 -0.306 0.000 2.359 266 M HA 0.496 5.003 4.480 0.046 0.000 0.322 266 M C 1.004 177.161 176.300 -0.237 0.000 1.166 266 M CA -0.691 54.325 55.300 -0.473 0.000 1.067 266 M CB 1.385 33.211 32.600 -1.290 0.000 1.523 266 M HN 0.087 nan 8.290 nan 0.000 0.467 267 I N -1.572 118.970 120.570 -0.046 0.000 3.076 267 I HA 0.444 4.642 4.170 0.046 0.000 0.313 267 I C 0.053 176.404 176.117 0.389 0.000 1.053 267 I CA -1.039 60.352 61.300 0.151 0.000 1.048 267 I CB 0.901 38.982 38.000 0.134 0.000 1.264 267 I HN 0.529 nan 8.210 nan 0.000 0.498 268 H N 2.335 121.551 119.070 0.245 0.000 3.192 268 H HA 0.101 4.684 4.556 0.045 0.000 0.295 268 H C 0.218 175.756 175.328 0.349 0.000 0.943 268 H CA 0.926 57.131 56.048 0.262 0.000 1.416 268 H CB -0.058 29.791 29.762 0.145 0.000 1.434 268 H HN 0.552 nan 8.280 nan 0.000 0.565 269 V N 5.186 125.104 119.914 0.008 0.000 5.830 269 V HA -0.308 3.840 4.120 0.046 0.000 0.274 269 V C 1.297 177.510 176.094 0.198 0.000 0.632 269 V CA 1.516 63.785 62.300 -0.052 0.000 0.594 269 V CB -2.292 29.387 31.823 -0.241 0.000 0.249 269 V HN 1.022 nan 8.190 nan 0.000 0.697 270 W N -0.198 121.240 121.300 0.229 0.000 2.595 270 W HA 0.066 4.746 4.660 0.033 0.000 0.257 270 W C 1.614 178.232 176.519 0.164 0.000 1.267 270 W CA 0.891 58.385 57.345 0.247 0.000 1.300 270 W CB -0.733 28.763 29.460 0.060 0.000 1.120 270 W HN 0.512 nan 8.180 nan 0.000 0.618 271 H N 1.807 120.476 119.070 -0.669 0.000 2.437 271 H HA -0.168 4.412 4.556 0.041 0.000 0.296 271 H C 2.283 177.539 175.328 -0.120 0.000 1.121 271 H CA 2.429 58.192 56.048 -0.476 0.000 1.255 271 H CB -1.050 28.379 29.762 -0.555 0.000 1.366 271 H HN 0.367 nan 8.280 nan 0.000 0.512 272 A N -0.260 122.533 122.820 -0.045 0.000 2.167 272 A HA 0.034 4.382 4.320 0.046 0.000 0.214 272 A C 0.987 178.408 177.584 -0.270 0.000 1.151 272 A CA 0.498 52.422 52.037 -0.189 0.000 0.735 272 A CB -0.430 18.307 19.000 -0.438 0.000 0.802 272 A HN 0.373 nan 8.150 nan 0.000 0.467 273 F N -0.540 119.481 119.950 0.118 0.000 2.684 273 F HA 0.144 4.697 4.527 0.044 0.000 0.298 273 F C 1.662 177.389 175.800 -0.121 0.000 1.120 273 F CA 0.035 58.064 58.000 0.049 0.000 1.332 273 F CB -0.222 38.858 39.000 0.133 0.000 0.986 273 F HN 0.548 nan 8.300 nan 0.000 0.524 274 H N -0.653 118.419 119.070 0.003 0.000 2.492 274 H HA -0.086 4.497 4.556 0.046 0.000 0.296 274 H C -1.314 173.946 175.328 -0.113 0.000 1.095 274 H CA 1.128 57.147 56.048 -0.048 0.000 1.281 274 H CB -1.901 27.811 29.762 -0.083 0.000 1.374 274 H HN 0.130 nan 8.280 nan 0.000 0.545 275 P HA -0.126 nan 4.420 nan 0.000 0.219 275 P C 1.506 178.671 177.300 -0.226 0.000 1.150 275 P CA 1.749 64.560 63.100 -0.481 0.000 0.814 275 P CB 0.041 31.222 31.700 -0.866 0.000 0.787 276 M N -3.419 116.085 119.600 -0.159 0.000 2.347 276 M HA 0.331 4.838 4.480 0.046 0.000 0.324 276 M C -0.456 175.853 176.300 0.016 0.000 1.028 276 M CA 0.017 55.289 55.300 -0.046 0.000 0.988 276 M CB 0.457 33.046 32.600 -0.017 0.000 1.528 276 M HN -0.180 nan 8.290 nan 0.000 0.550 277 L N 2.875 124.130 121.223 0.053 0.000 2.342 277 L HA 0.543 4.911 4.340 0.046 0.000 0.276 277 L C -2.168 174.770 176.870 0.113 0.000 0.997 277 L CA -1.335 53.564 54.840 0.099 0.000 0.838 277 L CB 1.985 44.147 42.059 0.172 0.000 1.224 277 L HN -0.184 nan 8.230 nan 0.000 0.416 278 P HA -0.158 nan 4.420 nan 0.000 0.216 278 P C 0.657 178.053 177.300 0.159 0.000 1.153 278 P CA 1.279 64.442 63.100 0.106 0.000 0.858 278 P CB 0.431 32.180 31.700 0.081 0.000 0.789 279 E N -0.737 119.586 120.200 0.205 0.000 2.153 279 E HA -0.094 4.284 4.350 0.046 0.000 0.194 279 E C 2.255 179.025 176.600 0.283 0.000 0.988 279 E CA 1.393 57.988 56.400 0.325 0.000 0.811 279 E CB -1.404 28.485 29.700 0.315 0.000 0.746 279 E HN 0.245 nan 8.360 nan 0.000 0.466 280 G N 1.148 110.101 108.800 0.255 0.000 2.421 280 G HA2 -0.308 3.679 3.960 0.046 0.000 0.216 280 G HA3 -0.308 3.679 3.960 0.046 0.000 0.216 280 G C 1.451 176.332 174.900 -0.031 0.000 1.171 280 G CA 0.804 45.932 45.100 0.048 0.000 0.775 280 G HN 0.171 nan 8.290 nan 0.000 0.543 281 K N -0.212 120.234 120.400 0.076 0.000 2.057 281 K HA -0.026 4.322 4.320 0.046 0.000 0.206 281 K C 2.728 179.355 176.600 0.044 0.000 1.050 281 K CA 1.042 57.357 56.287 0.048 0.000 0.935 281 K CB -0.148 32.399 32.500 0.078 0.000 0.715 281 K HN 0.331 nan 8.250 nan 0.000 0.439 282 Q N 0.070 119.938 119.800 0.113 0.000 2.050 282 Q HA -0.124 4.244 4.340 0.046 0.000 0.202 282 Q C 2.113 178.253 176.000 0.234 0.000 0.980 282 Q CA 1.516 57.452 55.803 0.223 0.000 0.840 282 Q CB -0.106 28.862 28.738 0.383 0.000 0.898 282 Q HN 0.323 nan 8.270 nan 0.000 0.424 283 A N 0.509 123.286 122.820 -0.071 0.000 1.933 283 A HA -0.174 4.173 4.320 0.046 0.000 0.218 283 A C 1.963 179.538 177.584 -0.014 0.000 1.175 283 A CA 1.116 52.921 52.037 -0.387 0.000 0.628 283 A CB -0.554 17.610 19.000 -1.394 0.000 0.814 283 A HN 0.329 nan 8.150 nan 0.000 0.444 284 I N -0.688 119.850 120.570 -0.053 0.000 2.202 284 I HA -0.197 4.001 4.170 0.046 0.000 0.242 284 I C 2.364 178.508 176.117 0.045 0.000 1.091 284 I CA 0.978 62.285 61.300 0.013 0.000 1.368 284 I CB -0.307 37.639 38.000 -0.089 0.000 1.058 284 I HN 0.146 nan 8.210 nan 0.000 0.410 285 V N 1.053 121.006 119.914 0.065 0.000 2.282 285 V HA -0.343 3.805 4.120 0.046 0.000 0.249 285 V C 2.642 178.819 176.094 0.138 0.000 1.057 285 V CA 2.310 64.666 62.300 0.093 0.000 1.032 285 V CB -0.775 31.110 31.823 0.104 0.000 0.645 285 V HN 0.423 nan 8.190 nan 0.000 0.447 286 R N 0.160 120.788 120.500 0.213 0.000 2.115 286 R HA -0.089 4.278 4.340 0.046 0.000 0.230 286 R C 1.929 178.348 176.300 0.199 0.000 1.111 286 R CA 1.647 57.911 56.100 0.273 0.000 0.976 286 R CB -0.927 29.650 30.300 0.461 0.000 0.870 286 R HN 0.359 nan 8.270 nan 0.000 0.445 287 V N 0.052 120.033 119.914 0.110 0.000 2.295 287 V HA -0.127 4.021 4.120 0.046 0.000 0.246 287 V C 2.272 178.402 176.094 0.059 0.000 1.049 287 V CA 2.132 64.426 62.300 -0.010 0.000 1.024 287 V CB -1.110 30.658 31.823 -0.091 0.000 0.648 287 V HN 0.633 nan 8.190 nan 0.000 0.447 288 G N -0.717 108.122 108.800 0.065 0.000 2.422 288 G HA2 -0.230 3.758 3.960 0.046 0.000 0.218 288 G HA3 -0.230 3.758 3.960 0.046 0.000 0.218 288 G C 1.441 176.390 174.900 0.081 0.000 1.146 288 G CA 0.867 46.010 45.100 0.071 0.000 0.769 288 G HN 0.578 nan 8.290 nan 0.000 0.547 289 E N -0.466 119.799 120.200 0.107 0.000 2.058 289 E HA -0.149 4.228 4.350 0.046 0.000 0.194 289 E C 2.091 178.742 176.600 0.086 0.000 0.997 289 E CA 1.060 57.523 56.400 0.105 0.000 0.801 289 E CB -0.253 29.526 29.700 0.131 0.000 0.746 289 E HN 0.495 nan 8.360 nan 0.000 0.450 290 F N 1.180 121.110 119.950 -0.034 0.000 2.146 290 F HA -0.131 4.418 4.527 0.037 0.000 0.298 290 F C 2.216 177.904 175.800 -0.186 0.000 1.096 290 F CA 1.262 59.217 58.000 -0.076 0.000 1.275 290 F CB -0.098 38.859 39.000 -0.071 0.000 1.008 290 F HN -0.085 nan 8.300 nan 0.000 0.480 291 M N -0.001 119.553 119.600 -0.076 0.000 2.073 291 M HA -0.277 4.231 4.480 0.046 0.000 0.258 291 M C 2.378 178.296 176.300 -0.636 0.000 1.070 291 M CA 2.046 57.016 55.300 -0.549 0.000 1.103 291 M CB -0.610 31.661 32.600 -0.549 0.000 1.321 291 M HN 0.085 nan 8.290 nan 0.000 0.405 292 R N -0.032 120.362 120.500 -0.176 0.000 2.075 292 R HA -0.114 4.254 4.340 0.046 0.000 0.232 292 R C 2.074 178.376 176.300 0.003 0.000 1.126 292 R CA 1.359 57.516 56.100 0.094 0.000 0.963 292 R CB -0.259 30.131 30.300 0.151 0.000 0.858 292 R HN 0.484 nan 8.270 nan 0.000 0.435 293 E N 0.237 120.362 120.200 -0.124 0.000 2.049 293 E HA -0.242 4.135 4.350 0.046 0.000 0.198 293 E C 2.106 178.581 176.600 -0.207 0.000 1.007 293 E CA 1.192 57.496 56.400 -0.161 0.000 0.809 293 E CB 0.029 29.583 29.700 -0.243 0.000 0.749 293 E HN 0.244 nan 8.360 nan 0.000 0.450 294 Q N -0.635 118.917 119.800 -0.414 0.000 2.224 294 Q HA -0.135 4.232 4.340 0.046 0.000 0.203 294 Q C 1.848 177.786 176.000 -0.103 0.000 0.970 294 Q CA 0.854 56.434 55.803 -0.371 0.000 0.865 294 Q CB -0.144 28.244 28.738 -0.584 0.000 0.922 294 Q HN 0.476 nan 8.270 nan 0.000 0.445 295 W N 0.334 121.605 121.300 -0.049 0.000 2.476 295 W HA 0.145 4.840 4.660 0.058 0.000 0.281 295 W C 2.140 178.672 176.519 0.021 0.000 1.230 295 W CA 0.685 58.044 57.345 0.024 0.000 1.287 295 W CB -0.710 28.781 29.460 0.052 0.000 1.108 295 W HN 0.129 nan 8.180 nan 0.000 0.567 296 A N 0.282 123.219 122.820 0.196 0.000 1.968 296 A HA 0.277 4.625 4.320 0.046 0.000 0.217 296 A C 1.550 179.180 177.584 0.077 0.000 1.169 296 A CA 1.181 53.288 52.037 0.116 0.000 0.638 296 A CB -0.828 18.217 19.000 0.075 0.000 0.812 296 A HN -0.012 nan 8.150 nan 0.000 0.446 297 A N 0.000 122.849 122.820 0.048 0.000 2.254 297 A HA 0.000 4.348 4.320 0.046 0.000 0.244 297 A CA 0.000 52.053 52.037 0.026 0.000 0.836 297 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486