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 3n9g_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV RKPGASTKVS cKASGYTFTH YYMHWVRQAP GQGLEWMGII DATA SEQUENCE NPSGGSTTYA QKLQGRVTMT RDTSTSTVYM ELSSLRSEDT AVYYcARDWG DATA SEQUENCE SNYVWGSYPK YWGQGTLVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKRV EPKSCDKTH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.057 176.094 -0.062 0.000 1.182 2 V CA 0.000 62.190 62.300 -0.183 0.000 1.235 2 V CB 0.000 31.424 31.823 -0.665 0.000 1.184 3 Q N 4.130 123.949 119.800 0.032 0.000 2.323 3 Q HA 0.822 5.160 4.340 -0.003 0.000 0.271 3 Q C -2.147 173.897 176.000 0.073 0.000 1.048 3 Q CA -0.744 55.085 55.803 0.043 0.000 0.792 3 Q CB 2.351 31.100 28.738 0.019 0.000 1.280 3 Q HN 0.771 nan 8.270 nan 0.000 0.441 4 L N 3.937 125.206 121.223 0.076 0.000 2.372 4 L HA 0.564 4.902 4.340 -0.003 0.000 0.274 4 L C -1.096 175.807 176.870 0.055 0.000 0.988 4 L CA -0.964 53.918 54.840 0.069 0.000 0.833 4 L CB 2.020 44.122 42.059 0.072 0.000 1.236 4 L HN 0.397 nan 8.230 nan 0.000 0.410 5 V N 3.294 123.227 119.914 0.031 0.000 2.357 5 V HA 0.360 4.478 4.120 -0.003 0.000 0.284 5 V C -0.025 176.087 176.094 0.030 0.000 1.018 5 V CA -0.580 61.738 62.300 0.030 0.000 0.841 5 V CB 1.528 33.359 31.823 0.012 0.000 0.991 5 V HN 0.738 nan 8.190 nan 0.000 0.437 6 Q N 1.974 121.805 119.800 0.052 0.000 2.193 6 Q HA 0.530 4.868 4.340 -0.003 0.000 0.246 6 Q C 0.368 176.404 176.000 0.060 0.000 0.959 6 Q CA -0.566 55.281 55.803 0.074 0.000 0.904 6 Q CB 1.776 30.579 28.738 0.110 0.000 1.238 6 Q HN 0.869 nan 8.270 nan 0.000 0.469 7 S N -0.258 115.485 115.700 0.072 0.000 2.608 7 S HA 0.419 4.887 4.470 -0.003 0.000 0.261 7 S C 0.470 175.089 174.600 0.032 0.000 1.314 7 S CA -0.563 57.665 58.200 0.047 0.000 0.992 7 S CB 0.588 63.821 63.200 0.055 0.000 0.935 7 S HN 0.698 nan 8.310 nan 0.000 0.564 8 G N -0.412 108.391 108.800 0.006 0.000 2.616 8 G HA2 0.535 4.493 3.960 -0.003 0.000 0.268 8 G HA3 0.535 4.493 3.960 -0.003 0.000 0.268 8 G C 0.176 175.058 174.900 -0.029 0.000 1.213 8 G CA -0.585 44.506 45.100 -0.015 0.000 0.926 8 G HN 1.195 nan 8.290 nan 0.000 0.523 9 A N -0.112 122.678 122.820 -0.050 0.000 2.520 9 A HA 0.482 4.800 4.320 -0.003 0.000 0.235 9 A C 0.361 177.894 177.584 -0.086 0.000 1.065 9 A CA 0.284 52.282 52.037 -0.065 0.000 0.764 9 A CB 0.189 19.134 19.000 -0.092 0.000 1.002 9 A HN 0.596 nan 8.150 nan 0.000 0.502 10 E N 0.045 120.200 120.200 -0.076 0.000 2.343 10 E HA 0.544 4.892 4.350 -0.003 0.000 0.270 10 E C -1.497 175.060 176.600 -0.073 0.000 0.895 10 E CA -0.721 55.632 56.400 -0.078 0.000 0.767 10 E CB 2.093 31.751 29.700 -0.070 0.000 1.248 10 E HN 0.466 nan 8.360 nan 0.000 0.440 11 V N 1.639 121.517 119.914 -0.061 0.000 2.735 11 V HA 0.643 4.761 4.120 -0.003 0.000 0.310 11 V C -1.300 174.791 176.094 -0.005 0.000 1.061 11 V CA -0.527 61.755 62.300 -0.029 0.000 0.913 11 V CB 1.748 33.559 31.823 -0.020 0.000 1.005 11 V HN 0.511 nan 8.190 nan 0.000 0.428 12 R N 4.069 124.578 120.500 0.016 0.000 2.740 12 R HA 0.519 4.857 4.340 -0.003 0.000 0.273 12 R C -1.055 175.269 176.300 0.041 0.000 0.998 12 R CA -0.872 55.237 56.100 0.014 0.000 0.900 12 R CB 2.266 32.557 30.300 -0.013 0.000 1.223 12 R HN 0.715 nan 8.270 nan 0.000 0.466 13 K N 1.988 122.408 120.400 0.034 0.000 2.202 13 K HA 0.302 4.620 4.320 -0.003 0.000 0.264 13 K C -2.194 174.422 176.600 0.026 0.000 1.010 13 K CA -1.587 54.723 56.287 0.039 0.000 0.940 13 K CB 0.323 32.841 32.500 0.030 0.000 0.983 13 K HN 0.166 nan 8.250 nan 0.000 0.475 14 P HA -0.074 nan 4.420 nan 0.000 0.265 14 P C 0.524 177.830 177.300 0.010 0.000 1.193 14 P CA 0.890 64.003 63.100 0.022 0.000 0.765 14 P CB 0.543 32.258 31.700 0.025 0.000 0.823 15 G N 1.177 109.978 108.800 0.002 0.000 2.258 15 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.233 15 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.233 15 G C 0.518 175.409 174.900 -0.016 0.000 1.006 15 G CA 0.099 45.195 45.100 -0.006 0.000 0.620 15 G HN 0.841 nan 8.290 nan 0.000 0.511 16 A N -0.014 122.796 122.820 -0.016 0.000 2.267 16 A HA 0.842 5.160 4.320 -0.003 0.000 0.271 16 A C 0.708 178.265 177.584 -0.046 0.000 1.131 16 A CA 1.033 53.053 52.037 -0.028 0.000 0.818 16 A CB 0.602 19.588 19.000 -0.023 0.000 1.118 16 A HN 1.134 nan 8.150 nan 0.000 0.501 17 S N -1.613 114.051 115.700 -0.060 0.000 2.648 17 S HA 0.740 5.209 4.470 -0.003 0.000 0.305 17 S C -0.348 174.190 174.600 -0.103 0.000 1.094 17 S CA -0.410 57.737 58.200 -0.087 0.000 0.983 17 S CB 1.729 64.876 63.200 -0.089 0.000 1.101 17 S HN 0.927 nan 8.310 nan 0.000 0.514 18 T N 1.122 115.589 114.554 -0.145 0.000 2.933 18 T HA 0.534 4.882 4.350 -0.003 0.000 0.305 18 T C -1.736 172.847 174.700 -0.196 0.000 1.092 18 T CA -0.667 61.334 62.100 -0.164 0.000 1.008 18 T CB 1.068 69.815 68.868 -0.201 0.000 1.102 18 T HN 0.540 nan 8.240 nan 0.000 0.469 19 K N 4.087 124.396 120.400 -0.152 0.000 2.502 19 K HA 0.694 5.012 4.320 -0.003 0.000 0.254 19 K C -1.401 175.155 176.600 -0.074 0.000 0.947 19 K CA -0.644 55.564 56.287 -0.133 0.000 0.834 19 K CB 1.310 33.752 32.500 -0.096 0.000 1.112 19 K HN 0.428 nan 8.250 nan 0.000 0.427 20 V N 3.074 122.919 119.914 -0.115 0.000 2.547 20 V HA 0.421 4.539 4.120 -0.003 0.000 0.299 20 V C -0.132 176.041 176.094 0.132 0.000 1.040 20 V CA -0.631 61.659 62.300 -0.016 0.000 0.913 20 V CB 1.623 33.404 31.823 -0.070 0.000 0.992 20 V HN 0.944 nan 8.190 nan 0.000 0.449 21 S N 2.673 118.483 115.700 0.183 0.000 2.621 21 S HA 0.692 5.160 4.470 -0.003 0.000 0.302 21 S C -0.689 174.000 174.600 0.149 0.000 1.093 21 S CA -0.736 57.517 58.200 0.089 0.000 1.017 21 S CB 1.795 64.978 63.200 -0.029 0.000 1.077 21 S HN 0.976 nan 8.310 nan 0.000 0.517 22 c N 2.467 121.092 118.600 0.042 0.000 2.522 22 c HA 0.712 5.280 4.570 -0.003 0.000 0.344 22 c C -0.784 173.275 174.090 -0.052 0.000 1.104 22 c CA -0.546 55.796 56.329 0.022 0.000 1.317 22 c CB -0.025 42.474 42.510 -0.019 0.000 1.896 22 c HN 1.101 nan 8.230 nan 0.000 0.443 23 K N 4.548 124.914 120.400 -0.056 0.000 2.234 23 K HA 0.754 5.072 4.320 -0.003 0.000 0.277 23 K C -0.101 176.466 176.600 -0.055 0.000 1.038 23 K CA 0.097 56.327 56.287 -0.094 0.000 0.888 23 K CB 1.119 33.565 32.500 -0.090 0.000 1.091 23 K HN 0.871 nan 8.250 nan 0.000 0.467 24 A N 3.182 125.957 122.820 -0.076 0.000 2.312 24 A HA 0.745 5.063 4.320 -0.003 0.000 0.328 24 A C -0.827 176.666 177.584 -0.151 0.000 1.158 24 A CA -0.321 51.712 52.037 -0.006 0.000 0.821 24 A CB 0.820 19.938 19.000 0.197 0.000 1.170 24 A HN 0.927 nan 8.150 nan 0.000 0.490 25 S N -0.619 115.011 115.700 -0.117 0.000 2.615 25 S HA 0.708 5.176 4.470 -0.003 0.000 0.269 25 S C 0.321 174.860 174.600 -0.101 0.000 1.161 25 S CA 0.156 58.250 58.200 -0.177 0.000 0.817 25 S CB 0.923 64.056 63.200 -0.111 0.000 1.131 25 S HN 2.622 nan 8.310 nan 0.000 0.467 26 G N -0.120 108.616 108.800 -0.107 0.000 2.157 26 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.248 26 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.248 26 G C -0.294 174.635 174.900 0.049 0.000 0.979 26 G CA 0.957 46.043 45.100 -0.023 0.000 0.650 26 G HN 2.169 nan 8.290 nan 0.000 0.529 27 Y N -2.818 117.427 120.300 -0.093 0.000 2.713 27 Y HA 0.673 5.221 4.550 -0.002 0.000 0.335 27 Y C -0.043 175.850 175.900 -0.011 0.000 1.222 27 Y CA -0.884 57.157 58.100 -0.098 0.000 1.061 27 Y CB 0.259 38.561 38.460 -0.265 0.000 1.314 27 Y HN 0.154 nan 8.280 nan 0.000 0.453 28 T N 3.803 118.455 114.554 0.163 0.000 2.750 28 T HA 0.040 4.388 4.350 -0.003 0.000 0.286 28 T C 0.600 175.359 174.700 0.099 0.000 0.911 28 T CA 0.090 62.199 62.100 0.015 0.000 1.130 28 T CB -0.320 68.472 68.868 -0.126 0.000 0.873 28 T HN 0.628 nan 8.240 nan 0.000 0.536 29 F N 4.090 123.876 119.950 -0.274 0.000 2.091 29 F HA -0.209 4.316 4.527 -0.004 0.000 0.299 29 F C 2.507 178.349 175.800 0.069 0.000 1.103 29 F CA 2.113 59.988 58.000 -0.208 0.000 1.228 29 F CB -0.586 38.268 39.000 -0.243 0.000 0.984 29 F HN 0.584 nan 8.300 nan 0.000 0.477 30 T N -3.687 110.818 114.554 -0.082 0.000 3.148 30 T HA -0.022 4.326 4.350 -0.003 0.000 0.253 30 T C 1.290 175.965 174.700 -0.042 0.000 1.134 30 T CA 0.886 62.892 62.100 -0.156 0.000 1.051 30 T CB -1.041 67.812 68.868 -0.026 0.000 0.959 30 T HN 0.574 nan 8.240 nan 0.000 0.525 31 H N -0.626 118.369 119.070 -0.124 0.000 2.551 31 H HA 0.269 4.822 4.556 -0.004 0.000 0.271 31 H C -0.728 174.108 175.328 -0.819 0.000 0.984 31 H CA -0.304 55.507 56.048 -0.395 0.000 1.164 31 H CB 0.332 29.891 29.762 -0.339 0.000 1.437 31 H HN 0.382 nan 8.280 nan 0.000 0.550 32 Y N -0.494 119.702 120.300 -0.174 0.000 2.421 32 Y HA 0.180 4.728 4.550 -0.003 0.000 0.339 32 Y C -0.638 175.066 175.900 -0.328 0.000 0.996 32 Y CA -1.482 56.447 58.100 -0.285 0.000 1.046 32 Y CB 0.610 38.925 38.460 -0.242 0.000 1.226 32 Y HN -0.037 nan 8.280 nan 0.000 0.445 33 Y N 2.738 122.960 120.300 -0.130 0.000 2.550 33 Y HA 0.180 4.727 4.550 -0.004 0.000 0.343 33 Y C 0.297 176.105 175.900 -0.153 0.000 1.245 33 Y CA 0.024 58.016 58.100 -0.180 0.000 1.462 33 Y CB 0.414 38.719 38.460 -0.259 0.000 1.340 33 Y HN 0.323 nan 8.280 nan 0.000 0.604 34 M N 2.711 122.318 119.600 0.011 0.000 2.243 34 M HA 0.269 4.747 4.480 -0.003 0.000 0.324 34 M C -1.061 175.174 176.300 -0.110 0.000 1.031 34 M CA -0.846 54.427 55.300 -0.045 0.000 0.949 34 M CB 1.166 33.756 32.600 -0.017 0.000 1.615 34 M HN 0.710 nan 8.290 nan 0.000 0.430 35 H N 0.757 119.767 119.070 -0.100 0.000 2.496 35 H HA 0.516 5.070 4.556 -0.003 0.000 0.342 35 H C -1.291 173.864 175.328 -0.288 0.000 1.170 35 H CA 0.321 56.331 56.048 -0.064 0.000 1.274 35 H CB 1.224 30.983 29.762 -0.005 0.000 1.538 35 H HN 0.563 nan 8.280 nan 0.000 0.542 36 W N 1.246 122.529 121.300 -0.029 0.000 2.702 36 W HA 0.594 5.253 4.660 -0.001 0.000 0.331 36 W C -1.215 175.277 176.519 -0.046 0.000 1.049 36 W CA -0.544 56.792 57.345 -0.014 0.000 1.230 36 W CB 1.537 30.995 29.460 -0.002 0.000 1.408 36 W HN 0.223 nan 8.180 nan 0.000 0.492 37 V N 3.855 123.949 119.914 0.300 0.000 2.686 37 V HA 0.590 4.708 4.120 -0.003 0.000 0.306 37 V C -0.302 176.009 176.094 0.362 0.000 1.065 37 V CA -1.308 61.178 62.300 0.310 0.000 0.894 37 V CB 1.817 33.847 31.823 0.345 0.000 1.004 37 V HN 0.600 nan 8.190 nan 0.000 0.424 38 R N 3.099 123.709 120.500 0.184 0.000 2.873 38 R HA 0.862 5.200 4.340 -0.003 0.000 0.264 38 R C -0.998 175.319 176.300 0.028 0.000 1.026 38 R CA -0.945 55.116 56.100 -0.065 0.000 1.002 38 R CB 2.314 32.283 30.300 -0.551 0.000 1.174 38 R HN 0.634 nan 8.270 nan 0.000 0.488 39 Q N 1.416 121.185 119.800 -0.051 0.000 2.374 39 Q HA 0.421 4.759 4.340 -0.003 0.000 0.250 39 Q C -1.444 174.538 176.000 -0.029 0.000 0.918 39 Q CA -0.510 55.313 55.803 0.035 0.000 0.778 39 Q CB 2.129 30.968 28.738 0.168 0.000 1.328 39 Q HN 0.862 nan 8.270 nan 0.000 0.445 40 A N 4.686 127.496 122.820 -0.017 0.000 2.425 40 A HA 0.478 4.796 4.320 -0.003 0.000 0.242 40 A C -2.325 175.272 177.584 0.022 0.000 1.077 40 A CA -0.996 51.040 52.037 -0.002 0.000 0.781 40 A CB -0.144 18.866 19.000 0.017 0.000 1.020 40 A HN 0.558 nan 8.150 nan 0.000 0.494 41 P HA 0.211 nan 4.420 nan 0.000 0.263 41 P C 0.976 178.302 177.300 0.043 0.000 1.195 41 P CA 1.978 65.103 63.100 0.041 0.000 0.762 41 P CB 0.506 32.238 31.700 0.054 0.000 0.799 42 G N 1.970 110.795 108.800 0.041 0.000 2.168 42 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.263 42 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.263 42 G C 0.150 175.069 174.900 0.032 0.000 0.977 42 G CA 0.091 45.213 45.100 0.036 0.000 0.659 42 G HN 0.567 nan 8.290 nan 0.000 0.533 43 Q N -0.862 118.958 119.800 0.033 0.000 2.852 43 Q HA 0.651 4.989 4.340 -0.003 0.000 0.262 43 Q C 0.886 176.907 176.000 0.034 0.000 1.051 43 Q CA -0.614 55.208 55.803 0.032 0.000 0.894 43 Q CB 1.030 29.788 28.738 0.034 0.000 1.381 43 Q HN 0.377 nan 8.270 nan 0.000 0.501 44 G N -0.154 108.668 108.800 0.036 0.000 2.557 44 G HA2 0.506 4.464 3.960 -0.003 0.000 0.292 44 G HA3 0.506 4.464 3.960 -0.003 0.000 0.292 44 G C -0.691 174.248 174.900 0.066 0.000 1.237 44 G CA -0.770 44.354 45.100 0.040 0.000 0.978 44 G HN 0.338 nan 8.290 nan 0.000 0.498 45 L N 0.046 121.316 121.223 0.080 0.000 2.380 45 L HA 0.364 4.702 4.340 -0.003 0.000 0.273 45 L C 0.394 177.359 176.870 0.158 0.000 1.138 45 L CA -0.037 54.888 54.840 0.141 0.000 0.832 45 L CB 1.109 43.264 42.059 0.160 0.000 1.124 45 L HN 0.541 nan 8.230 nan 0.000 0.454 46 E N 2.802 123.115 120.200 0.188 0.000 2.244 46 E HA 0.119 4.467 4.350 -0.003 0.000 0.260 46 E C -1.481 175.288 176.600 0.282 0.000 0.884 46 E CA -0.797 55.724 56.400 0.201 0.000 0.777 46 E CB 1.169 30.949 29.700 0.133 0.000 1.197 46 E HN 0.484 nan 8.360 nan 0.000 0.416 47 W N 6.392 127.769 121.300 0.129 0.000 2.251 47 W HA 0.090 4.748 4.660 -0.004 0.000 0.327 47 W C 0.326 176.948 176.519 0.170 0.000 1.361 47 W CA 0.266 57.703 57.345 0.153 0.000 1.234 47 W CB 0.661 30.197 29.460 0.126 0.000 1.212 47 W HN 0.706 nan 8.180 nan 0.000 0.557 48 M N 4.562 123.982 119.600 -0.301 0.000 2.615 48 M HA 0.343 4.821 4.480 -0.003 0.000 0.262 48 M C 0.998 176.907 176.300 -0.652 0.000 1.198 48 M CA 0.979 56.108 55.300 -0.284 0.000 1.165 48 M CB 0.249 32.817 32.600 -0.053 0.000 1.310 48 M HN 0.583 nan 8.290 nan 0.000 0.494 49 G N 0.725 108.711 108.800 -1.357 0.000 2.343 49 G HA2 0.397 4.355 3.960 -0.003 0.000 0.289 49 G HA3 0.397 4.355 3.960 -0.003 0.000 0.289 49 G C -2.248 172.291 174.900 -0.603 0.000 1.295 49 G CA -0.789 43.599 45.100 -1.186 0.000 0.869 49 G HN 0.158 nan 8.290 nan 0.000 0.522 50 I N -0.271 120.208 120.570 -0.152 0.000 2.752 50 I HA 0.796 4.964 4.170 -0.003 0.000 0.295 50 I C -1.573 174.547 176.117 0.005 0.000 1.219 50 I CA -1.242 60.035 61.300 -0.039 0.000 1.030 50 I CB 2.019 39.997 38.000 -0.037 0.000 1.259 50 I HN 0.791 nan 8.210 nan 0.000 0.423 51 I N 6.166 126.776 120.570 0.068 0.000 2.608 51 I HA 0.409 4.577 4.170 -0.003 0.000 0.295 51 I C -1.142 175.070 176.117 0.159 0.000 1.049 51 I CA -0.620 60.744 61.300 0.107 0.000 1.063 51 I CB 1.973 40.070 38.000 0.162 0.000 1.248 51 I HN 0.665 nan 8.210 nan 0.000 0.424 52 N N 8.136 126.933 118.700 0.162 0.000 2.420 52 N HA 0.367 5.105 4.740 -0.003 0.000 0.249 52 N C -1.861 173.623 175.510 -0.044 0.000 1.033 52 N CA -1.825 51.270 53.050 0.075 0.000 0.944 52 N CB 1.266 39.815 38.487 0.104 0.000 1.113 52 N HN 0.393 nan 8.380 nan 0.000 0.502 53 P HA -0.095 nan 4.420 nan 0.000 0.223 53 P C 0.184 177.428 177.300 -0.094 0.000 1.151 53 P CA 0.612 63.608 63.100 -0.173 0.000 0.787 53 P CB 0.243 31.578 31.700 -0.607 0.000 0.788 54 S N -0.372 115.252 115.700 -0.126 0.000 2.416 54 S HA 0.457 4.925 4.470 -0.003 0.000 0.302 54 S C 1.379 175.953 174.600 -0.043 0.000 1.120 54 S CA 0.341 58.497 58.200 -0.074 0.000 1.067 54 S CB -1.329 61.804 63.200 -0.111 0.000 1.057 54 S HN 0.395 nan 8.310 nan 0.000 0.518 55 G N 3.477 112.274 108.800 -0.006 0.000 2.284 55 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.230 55 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.230 55 G C 1.147 176.061 174.900 0.023 0.000 1.021 55 G CA 0.353 45.457 45.100 0.006 0.000 0.619 55 G HN 2.092 nan 8.290 nan 0.000 0.510 56 G N -0.854 107.964 108.800 0.029 0.000 2.141 56 G HA2 0.093 4.051 3.960 -0.003 0.000 0.242 56 G HA3 0.093 4.051 3.960 -0.003 0.000 0.242 56 G C 0.721 175.645 174.900 0.040 0.000 0.982 56 G CA 1.420 46.550 45.100 0.051 0.000 0.662 56 G HN 2.413 nan 8.290 nan 0.000 0.527 57 S N 0.123 115.840 115.700 0.028 0.000 2.568 57 S HA 0.601 5.069 4.470 -0.003 0.000 0.282 57 S C 0.360 174.949 174.600 -0.017 0.000 1.338 57 S CA 0.829 59.033 58.200 0.007 0.000 1.045 57 S CB 1.638 64.849 63.200 0.018 0.000 0.873 57 S HN 1.720 nan 8.310 nan 0.000 0.516 58 T N -1.131 113.355 114.554 -0.113 0.000 2.906 58 T HA 0.714 5.062 4.350 -0.003 0.000 0.295 58 T C -0.776 173.702 174.700 -0.370 0.000 1.061 58 T CA -0.808 61.135 62.100 -0.263 0.000 1.000 58 T CB 1.693 70.272 68.868 -0.483 0.000 1.103 58 T HN 0.603 nan 8.240 nan 0.000 0.486 59 T N 2.300 116.639 114.554 -0.358 0.000 2.879 59 T HA 0.569 4.917 4.350 -0.003 0.000 0.290 59 T C -1.542 173.020 174.700 -0.229 0.000 0.993 59 T CA -0.475 61.481 62.100 -0.241 0.000 0.975 59 T CB 0.519 69.410 68.868 0.038 0.000 0.981 59 T HN 0.552 nan 8.240 nan 0.000 0.439 60 Y N 1.116 121.439 120.300 0.037 0.000 2.457 60 Y HA 0.673 5.221 4.550 -0.004 0.000 0.333 60 Y C 0.674 176.611 175.900 0.062 0.000 1.119 60 Y CA -1.856 56.212 58.100 -0.053 0.000 1.143 60 Y CB 0.794 39.229 38.460 -0.043 0.000 1.230 60 Y HN 0.791 nan 8.280 nan 0.000 0.469 61 A N 2.522 125.449 122.820 0.179 0.000 2.567 61 A HA -0.026 4.292 4.320 -0.003 0.000 0.240 61 A C 1.619 179.330 177.584 0.213 0.000 1.053 61 A CA -0.182 52.024 52.037 0.283 0.000 0.755 61 A CB 0.258 19.385 19.000 0.212 0.000 0.978 61 A HN 0.889 nan 8.150 nan 0.000 0.507 62 Q N 1.994 121.917 119.800 0.205 0.000 2.152 62 Q HA -0.202 4.136 4.340 -0.003 0.000 0.206 62 Q C 1.396 177.461 176.000 0.109 0.000 0.985 62 Q CA 2.248 58.138 55.803 0.145 0.000 0.863 62 Q CB -0.097 28.715 28.738 0.123 0.000 0.904 62 Q HN 0.870 nan 8.270 nan 0.000 0.422 63 K N -0.218 120.245 120.400 0.106 0.000 2.362 63 K HA -0.019 4.299 4.320 -0.003 0.000 0.200 63 K C 1.847 178.480 176.600 0.054 0.000 1.046 63 K CA 0.541 56.874 56.287 0.077 0.000 0.952 63 K CB 0.179 32.727 32.500 0.080 0.000 0.753 63 K HN 0.244 nan 8.250 nan 0.000 0.466 64 L N 0.541 121.794 121.223 0.049 0.000 2.664 64 L HA 0.077 4.415 4.340 -0.003 0.000 0.233 64 L C 0.216 177.067 176.870 -0.032 0.000 1.113 64 L CA -0.145 54.692 54.840 -0.006 0.000 0.896 64 L CB 0.250 42.285 42.059 -0.041 0.000 1.163 64 L HN 0.097 nan 8.230 nan 0.000 0.497 65 Q N 0.698 120.520 119.800 0.037 0.000 2.263 65 Q HA 0.168 4.506 4.340 -0.003 0.000 0.289 65 Q C 1.127 177.138 176.000 0.017 0.000 1.061 65 Q CA 1.007 56.848 55.803 0.063 0.000 0.927 65 Q CB 0.456 29.270 28.738 0.126 0.000 1.154 65 Q HN 0.408 nan 8.270 nan 0.000 0.378 66 G N 2.779 111.574 108.800 -0.007 0.000 2.213 66 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.226 66 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.226 66 G C 0.561 175.426 174.900 -0.058 0.000 0.992 66 G CA 0.254 45.344 45.100 -0.016 0.000 0.632 66 G HN 0.701 nan 8.290 nan 0.000 0.511 67 R N -0.855 119.582 120.500 -0.105 0.000 2.519 67 R HA 0.614 4.952 4.340 -0.003 0.000 0.375 67 R C -0.150 176.030 176.300 -0.199 0.000 0.926 67 R CA 0.288 56.315 56.100 -0.122 0.000 1.166 67 R CB 0.492 30.744 30.300 -0.081 0.000 1.626 67 R HN 0.675 nan 8.270 nan 0.000 0.529 68 V N 1.267 120.987 119.914 -0.322 0.000 2.581 68 V HA 0.603 4.721 4.120 -0.003 0.000 0.303 68 V C -1.151 174.548 176.094 -0.659 0.000 1.041 68 V CA -0.158 61.856 62.300 -0.478 0.000 0.907 68 V CB 2.108 33.603 31.823 -0.547 0.000 0.994 68 V HN 0.333 nan 8.190 nan 0.000 0.442 69 T N 7.955 122.230 114.554 -0.464 0.000 2.937 69 T HA 0.543 4.891 4.350 -0.003 0.000 0.297 69 T C -0.573 174.033 174.700 -0.157 0.000 0.991 69 T CA -0.304 61.638 62.100 -0.264 0.000 0.990 69 T CB 1.232 70.024 68.868 -0.127 0.000 0.991 69 T HN 0.630 nan 8.240 nan 0.000 0.440 70 M N 3.043 122.693 119.600 0.083 0.000 2.336 70 M HA 0.631 5.109 4.480 -0.003 0.000 0.342 70 M C 0.196 176.602 176.300 0.177 0.000 1.128 70 M CA -0.605 54.766 55.300 0.117 0.000 1.016 70 M CB 2.060 34.804 32.600 0.240 0.000 1.665 70 M HN 0.777 nan 8.290 nan 0.000 0.445 71 T N -0.464 114.212 114.554 0.204 0.000 2.812 71 T HA 0.892 5.240 4.350 -0.003 0.000 0.294 71 T C -1.097 173.805 174.700 0.336 0.000 1.159 71 T CA -1.140 61.095 62.100 0.224 0.000 1.008 71 T CB 2.297 71.259 68.868 0.157 0.000 1.289 71 T HN 0.793 nan 8.240 nan 0.000 0.514 72 R N 0.517 121.203 120.500 0.310 0.000 2.739 72 R HA 0.620 4.958 4.340 -0.003 0.000 0.271 72 R C -2.363 174.126 176.300 0.314 0.000 1.010 72 R CA -0.592 55.727 56.100 0.365 0.000 0.897 72 R CB 1.489 32.010 30.300 0.369 0.000 1.236 72 R HN 0.746 nan 8.270 nan 0.000 0.466 73 D N 1.429 122.002 120.400 0.290 0.000 2.462 73 D HA 0.172 4.810 4.640 -0.003 0.000 0.245 73 D C 0.556 176.903 176.300 0.079 0.000 1.122 73 D CA -0.270 53.836 54.000 0.176 0.000 0.864 73 D CB 1.836 42.747 40.800 0.185 0.000 1.098 73 D HN 0.621 nan 8.370 nan 0.000 0.541 74 T N -0.151 114.483 114.554 0.132 0.000 2.995 74 T HA -0.123 4.225 4.350 -0.003 0.000 0.269 74 T C 1.716 176.385 174.700 -0.052 0.000 1.091 74 T CA 1.198 63.382 62.100 0.139 0.000 1.128 74 T CB -0.097 68.897 68.868 0.209 0.000 0.891 74 T HN 0.259 nan 8.240 nan 0.000 0.492 75 S N 2.002 117.673 115.700 -0.048 0.000 2.436 75 S HA -0.067 4.401 4.470 -0.003 0.000 0.228 75 S C 2.049 176.567 174.600 -0.137 0.000 1.014 75 S CA 0.994 59.150 58.200 -0.074 0.000 0.950 75 S CB -0.967 62.211 63.200 -0.035 0.000 0.784 75 S HN 0.747 nan 8.310 nan 0.000 0.504 76 T N -2.163 112.286 114.554 -0.175 0.000 3.054 76 T HA 0.340 4.688 4.350 -0.003 0.000 0.255 76 T C 0.461 174.924 174.700 -0.396 0.000 1.035 76 T CA 0.276 62.252 62.100 -0.208 0.000 0.941 76 T CB -0.440 68.363 68.868 -0.109 0.000 1.026 76 T HN 0.260 nan 8.240 nan 0.000 0.533 77 S N 1.038 116.308 115.700 -0.717 0.000 3.549 77 S HA -0.139 4.329 4.470 -0.003 0.000 0.366 77 S C 0.134 174.115 174.600 -1.032 0.000 1.012 77 S CA 0.818 58.075 58.200 -1.572 0.000 1.141 77 S CB -2.207 60.356 63.200 -1.062 0.000 0.910 77 S HN 0.820 nan 8.310 nan 0.000 0.471 78 T N 1.222 115.431 114.554 -0.576 0.000 2.807 78 T HA 0.589 4.937 4.350 -0.003 0.000 0.279 78 T C 0.162 174.789 174.700 -0.122 0.000 0.993 78 T CA -0.567 61.347 62.100 -0.310 0.000 0.970 78 T CB 1.826 70.480 68.868 -0.357 0.000 0.950 78 T HN 0.099 nan 8.240 nan 0.000 0.441 79 V N 3.422 123.312 119.914 -0.041 0.000 2.547 79 V HA 0.566 4.684 4.120 -0.003 0.000 0.299 79 V C -1.196 174.901 176.094 0.006 0.000 1.040 79 V CA -0.848 61.543 62.300 0.153 0.000 0.913 79 V CB 1.202 33.243 31.823 0.363 0.000 0.992 79 V HN 0.815 nan 8.190 nan 0.000 0.449 80 Y N 3.156 123.635 120.300 0.299 0.000 2.485 80 Y HA 0.702 5.251 4.550 -0.002 0.000 0.345 80 Y C 0.054 175.855 175.900 -0.165 0.000 0.998 80 Y CA -0.927 57.240 58.100 0.110 0.000 1.059 80 Y CB 2.061 40.533 38.460 0.021 0.000 1.234 80 Y HN 0.416 nan 8.280 nan 0.000 0.461 81 M N 3.297 122.648 119.600 -0.416 0.000 2.197 81 M HA 0.339 4.817 4.480 -0.003 0.000 0.301 81 M C -1.640 174.371 176.300 -0.482 0.000 0.987 81 M CA -0.429 54.395 55.300 -0.793 0.000 0.921 81 M CB 1.647 33.126 32.600 -1.868 0.000 1.569 81 M HN 0.940 nan 8.290 nan 0.000 0.431 82 E N 4.418 124.407 120.200 -0.351 0.000 2.158 82 E HA 0.554 4.902 4.350 -0.003 0.000 0.271 82 E C -2.038 174.389 176.600 -0.290 0.000 0.911 82 E CA -0.699 55.535 56.400 -0.277 0.000 0.767 82 E CB 1.824 31.409 29.700 -0.193 0.000 1.120 82 E HN 0.656 nan 8.360 nan 0.000 0.405 83 L N 3.506 124.564 121.223 -0.275 0.000 2.356 83 L HA 0.506 4.844 4.340 -0.003 0.000 0.277 83 L C -1.106 175.665 176.870 -0.166 0.000 0.996 83 L CA -0.124 54.579 54.840 -0.228 0.000 0.822 83 L CB 1.837 43.753 42.059 -0.238 0.000 1.256 83 L HN 0.507 nan 8.230 nan 0.000 0.413 84 S N 1.540 117.162 115.700 -0.130 0.000 2.747 84 S HA 0.570 5.038 4.470 -0.003 0.000 0.300 84 S C 0.116 174.676 174.600 -0.066 0.000 1.121 84 S CA -0.485 57.658 58.200 -0.094 0.000 0.995 84 S CB 1.537 64.685 63.200 -0.087 0.000 1.113 84 S HN 0.668 nan 8.310 nan 0.000 0.547 85 S N 0.415 116.086 115.700 -0.049 0.000 3.550 85 S HA -0.139 4.330 4.470 -0.003 0.000 0.372 85 S C 0.033 174.620 174.600 -0.021 0.000 0.966 85 S CA 0.056 58.239 58.200 -0.030 0.000 1.229 85 S CB -1.699 61.486 63.200 -0.025 0.000 0.917 85 S HN 0.498 nan 8.310 nan 0.000 0.496 86 L N 1.277 122.486 121.223 -0.024 0.000 2.485 86 L HA 0.290 4.628 4.340 -0.003 0.000 0.275 86 L C 1.052 177.928 176.870 0.010 0.000 1.207 86 L CA 0.398 55.233 54.840 -0.010 0.000 0.855 86 L CB 0.299 42.347 42.059 -0.017 0.000 1.114 86 L HN 0.544 nan 8.230 nan 0.000 0.485 87 R N 0.034 120.550 120.500 0.026 0.000 2.888 87 R HA 0.429 4.767 4.340 -0.003 0.000 0.264 87 R C 0.819 177.149 176.300 0.051 0.000 1.045 87 R CA -0.221 55.900 56.100 0.034 0.000 0.962 87 R CB 1.196 31.514 30.300 0.030 0.000 1.210 87 R HN 0.553 nan 8.270 nan 0.000 0.479 88 S N 0.142 115.874 115.700 0.054 0.000 2.387 88 S HA -0.213 4.255 4.470 -0.003 0.000 0.230 88 S C 1.118 175.760 174.600 0.070 0.000 1.035 88 S CA 1.676 59.917 58.200 0.067 0.000 1.014 88 S CB -0.440 62.799 63.200 0.065 0.000 0.836 88 S HN 0.742 nan 8.310 nan 0.000 0.466 89 E N 1.523 121.760 120.200 0.061 0.000 2.409 89 E HA -0.021 4.327 4.350 -0.003 0.000 0.198 89 E C 1.094 177.738 176.600 0.073 0.000 1.024 89 E CA 0.933 57.369 56.400 0.060 0.000 0.861 89 E CB -0.240 29.490 29.700 0.050 0.000 0.788 89 E HN 0.598 nan 8.360 nan 0.000 0.521 90 D N 0.022 120.476 120.400 0.090 0.000 2.340 90 D HA -0.019 4.619 4.640 -0.003 0.000 0.220 90 D C -0.090 176.324 176.300 0.191 0.000 1.039 90 D CA 0.374 54.461 54.000 0.145 0.000 0.866 90 D CB 0.023 40.904 40.800 0.137 0.000 0.913 90 D HN 0.030 nan 8.370 nan 0.000 0.523 91 T N 1.589 116.221 114.554 0.130 0.000 2.831 91 T HA 0.365 4.713 4.350 -0.003 0.000 0.291 91 T C 0.224 174.978 174.700 0.091 0.000 0.981 91 T CA 0.139 62.314 62.100 0.126 0.000 1.174 91 T CB 0.639 69.565 68.868 0.096 0.000 0.929 91 T HN 0.147 nan 8.240 nan 0.000 0.532 92 A N 3.213 126.095 122.820 0.103 0.000 2.567 92 A HA 0.579 4.897 4.320 -0.003 0.000 0.291 92 A C -0.926 176.618 177.584 -0.067 0.000 1.048 92 A CA -0.824 51.169 52.037 -0.073 0.000 0.661 92 A CB 0.897 19.687 19.000 -0.350 0.000 1.288 92 A HN 0.554 nan 8.150 nan 0.000 0.424 93 V N 1.476 121.298 119.914 -0.153 0.000 2.488 93 V HA 0.317 4.435 4.120 -0.003 0.000 0.277 93 V C -0.974 174.890 176.094 -0.384 0.000 1.046 93 V CA 0.255 62.426 62.300 -0.215 0.000 0.986 93 V CB 0.169 31.812 31.823 -0.300 0.000 0.989 93 V HN 0.636 nan 8.190 nan 0.000 0.475 94 Y N 4.807 125.017 120.300 -0.150 0.000 2.335 94 Y HA 0.533 5.081 4.550 -0.003 0.000 0.339 94 Y C -0.255 175.665 175.900 0.033 0.000 0.987 94 Y CA -0.495 57.637 58.100 0.054 0.000 1.140 94 Y CB 0.938 39.490 38.460 0.153 0.000 1.173 94 Y HN 0.525 nan 8.280 nan 0.000 0.486 95 Y N 1.681 122.205 120.300 0.375 0.000 2.360 95 Y HA 0.419 4.968 4.550 -0.002 0.000 0.337 95 Y C 0.162 176.011 175.900 -0.085 0.000 1.039 95 Y CA -1.041 57.195 58.100 0.227 0.000 1.109 95 Y CB 1.280 39.959 38.460 0.364 0.000 1.201 95 Y HN 0.596 nan 8.280 nan 0.000 0.458 96 c N 3.182 121.577 118.600 -0.341 0.000 2.463 96 c HA 0.904 5.472 4.570 -0.003 0.000 0.380 96 c C -0.109 173.710 174.090 -0.450 0.000 1.264 96 c CA -0.256 55.509 56.329 -0.940 0.000 2.161 96 c CB -1.027 40.896 42.510 -0.978 0.000 2.515 96 c HN 0.877 nan 8.230 nan 0.000 0.565 97 A N 5.855 128.373 122.820 -0.505 0.000 2.437 97 A HA 0.608 4.926 4.320 -0.003 0.000 0.293 97 A C -0.567 176.873 177.584 -0.239 0.000 1.038 97 A CA -0.541 51.207 52.037 -0.482 0.000 0.708 97 A CB 0.744 19.057 19.000 -1.145 0.000 1.251 97 A HN 0.940 nan 8.150 nan 0.000 0.409 98 R N 1.578 122.004 120.500 -0.123 0.000 2.491 98 R HA 0.139 4.477 4.340 -0.003 0.000 0.283 98 R C -0.364 175.951 176.300 0.025 0.000 1.072 98 R CA -0.083 55.984 56.100 -0.055 0.000 1.048 98 R CB 0.416 30.601 30.300 -0.192 0.000 0.983 98 R HN 0.881 nan 8.270 nan 0.000 0.450 99 D N 2.847 123.317 120.400 0.116 0.000 2.378 99 D HA -0.123 4.515 4.640 -0.003 0.000 0.238 99 D C 1.418 177.731 176.300 0.022 0.000 1.180 99 D CA -0.074 54.004 54.000 0.129 0.000 0.895 99 D CB 0.466 41.343 40.800 0.129 0.000 1.192 99 D HN 0.584 nan 8.370 nan 0.000 0.438 100 W N 2.413 123.644 121.300 -0.114 0.000 2.374 100 W HA 0.031 4.691 4.660 -0.000 0.000 0.288 100 W C 0.538 177.115 176.519 0.096 0.000 1.218 100 W CA 0.769 58.044 57.345 -0.117 0.000 1.245 100 W CB -0.525 28.688 29.460 -0.411 0.000 1.126 100 W HN 0.570 nan 8.180 nan 0.000 0.545 101 G N 0.288 108.709 108.800 -0.632 0.000 2.456 101 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.208 101 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.208 101 G C -0.099 174.022 174.900 -1.298 0.000 1.004 101 G CA -0.097 44.676 45.100 -0.546 0.000 0.791 101 G HN 0.288 nan 8.290 nan 0.000 0.537 102 S N 0.125 114.615 115.700 -2.015 0.000 2.558 102 S HA 0.195 4.663 4.470 -0.003 0.000 0.291 102 S C 1.345 175.718 174.600 -0.379 0.000 1.306 102 S CA 0.361 57.948 58.200 -1.023 0.000 1.056 102 S CB 0.303 63.246 63.200 -0.428 0.000 0.836 102 S HN 0.318 nan 8.310 nan 0.000 0.504 103 N N 2.486 121.072 118.700 -0.191 0.000 2.336 103 N HA 0.139 4.877 4.740 -0.003 0.000 0.189 103 N C -1.159 174.056 175.510 -0.492 0.000 1.113 103 N CA 0.406 53.226 53.050 -0.384 0.000 0.858 103 N CB 0.166 38.374 38.487 -0.465 0.000 0.970 103 N HN 0.564 nan 8.380 nan 0.000 0.471 104 Y N -1.705 118.702 120.300 0.178 0.000 2.553 104 Y HA 0.238 4.785 4.550 -0.004 0.000 0.347 104 Y C 1.286 177.237 175.900 0.085 0.000 1.019 104 Y CA -0.934 57.282 58.100 0.193 0.000 1.032 104 Y CB 1.231 39.796 38.460 0.175 0.000 1.284 104 Y HN -0.390 nan 8.280 nan 0.000 0.466 105 V N -0.044 119.920 119.914 0.084 0.000 2.343 105 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 105 V C 0.612 176.710 176.094 0.007 0.000 1.051 105 V CA 1.263 63.418 62.300 -0.241 0.000 1.036 105 V CB -0.447 31.272 31.823 -0.174 0.000 0.654 105 V HN 0.798 nan 8.190 nan 0.000 0.451 106 W N 0.710 122.019 121.300 0.015 0.000 2.322 106 W HA 0.419 5.076 4.660 -0.004 0.000 0.328 106 W C 1.231 177.804 176.519 0.090 0.000 1.395 106 W CA 0.990 58.349 57.345 0.023 0.000 1.267 106 W CB 0.200 29.663 29.460 0.005 0.000 1.259 106 W HN 0.378 nan 8.180 nan 0.000 0.560 107 G N 3.312 111.899 108.800 -0.355 0.000 2.157 107 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.248 107 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.248 107 G C 0.231 175.303 174.900 0.286 0.000 0.979 107 G CA 0.147 45.184 45.100 -0.106 0.000 0.650 107 G HN 1.060 nan 8.290 nan 0.000 0.529 108 S N -0.018 115.767 115.700 0.142 0.000 2.585 108 S HA 0.716 5.184 4.470 -0.003 0.000 0.273 108 S C -0.205 174.566 174.600 0.284 0.000 1.339 108 S CA 0.422 58.724 58.200 0.170 0.000 1.028 108 S CB 1.184 64.381 63.200 -0.005 0.000 0.906 108 S HN 1.756 nan 8.310 nan 0.000 0.528 109 Y N -2.348 118.139 120.300 0.312 0.000 2.592 109 Y HA 0.705 5.252 4.550 -0.005 0.000 0.334 109 Y C -3.377 172.381 175.900 -0.237 0.000 1.136 109 Y CA -3.025 55.038 58.100 -0.063 0.000 1.042 109 Y CB 0.486 38.945 38.460 -0.002 0.000 1.325 109 Y HN 0.445 nan 8.280 nan 0.000 0.457 110 P HA 0.197 nan 4.420 nan 0.000 0.276 110 P C -0.636 176.649 177.300 -0.025 0.000 1.230 110 P CA -0.052 62.775 63.100 -0.455 0.000 0.776 110 P CB 2.589 33.793 31.700 -0.826 0.000 0.888 111 K N 2.619 122.972 120.400 -0.079 0.000 2.353 111 K HA 0.106 4.424 4.320 -0.003 0.000 0.206 111 K C -0.205 176.302 176.600 -0.155 0.000 1.191 111 K CA 0.191 56.444 56.287 -0.057 0.000 0.897 111 K CB 0.374 32.765 32.500 -0.182 0.000 1.283 111 K HN 0.272 nan 8.250 nan 0.000 0.477 112 Y N 0.350 120.669 120.300 0.032 0.000 2.342 112 Y HA 0.286 4.833 4.550 -0.005 0.000 0.338 112 Y C -0.983 174.938 175.900 0.035 0.000 0.965 112 Y CA -0.927 57.222 58.100 0.081 0.000 1.159 112 Y CB 0.606 39.045 38.460 -0.034 0.000 1.157 112 Y HN 0.040 nan 8.280 nan 0.000 0.486 113 W N 1.910 123.250 121.300 0.067 0.000 2.469 113 W HA 0.636 5.294 4.660 -0.004 0.000 0.320 113 W C 0.666 177.223 176.519 0.064 0.000 1.086 113 W CA -1.021 56.332 57.345 0.013 0.000 1.211 113 W CB 1.161 30.554 29.460 -0.112 0.000 1.298 113 W HN 0.682 nan 8.180 nan 0.000 0.525 114 G N 1.712 110.675 108.800 0.272 0.000 2.683 114 G HA2 0.096 4.054 3.960 -0.003 0.000 0.260 114 G HA3 0.096 4.054 3.960 -0.003 0.000 0.260 114 G C 0.770 175.878 174.900 0.348 0.000 1.238 114 G CA -0.372 44.868 45.100 0.234 0.000 0.934 114 G HN 0.561 nan 8.290 nan 0.000 0.534 115 Q N -0.184 119.764 119.800 0.246 0.000 2.435 115 Q HA 0.219 4.557 4.340 -0.003 0.000 0.207 115 Q C 0.862 177.014 176.000 0.255 0.000 0.956 115 Q CA 1.027 56.974 55.803 0.241 0.000 0.917 115 Q CB -0.431 28.389 28.738 0.136 0.000 0.997 115 Q HN 1.844 nan 8.270 nan 0.000 0.497 116 G N 0.215 109.131 108.800 0.193 0.000 2.705 116 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.686 116 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.686 116 G C -0.914 173.955 174.900 -0.052 0.000 1.285 116 G CA -0.217 44.784 45.100 -0.164 0.000 0.800 116 G HN 0.221 nan 8.290 nan 0.000 0.611 117 T N 1.892 116.425 114.554 -0.036 0.000 2.847 117 T HA 0.486 4.834 4.350 -0.003 0.000 0.291 117 T C 0.016 174.749 174.700 0.055 0.000 0.998 117 T CA -0.450 61.675 62.100 0.041 0.000 0.967 117 T CB 1.500 70.435 68.868 0.111 0.000 0.954 117 T HN 1.064 nan 8.240 nan 0.000 0.441 118 L N 5.654 126.885 121.223 0.013 0.000 2.361 118 L HA 0.518 4.856 4.340 -0.003 0.000 0.278 118 L C -0.743 176.156 176.870 0.048 0.000 1.113 118 L CA 0.122 54.978 54.840 0.028 0.000 0.849 118 L CB 0.342 42.390 42.059 -0.018 0.000 1.155 118 L HN 0.420 nan 8.230 nan 0.000 0.452 119 V N 4.713 124.703 119.914 0.127 0.000 2.378 119 V HA 0.438 4.556 4.120 -0.003 0.000 0.288 119 V C 0.116 176.259 176.094 0.082 0.000 1.016 119 V CA -0.513 61.831 62.300 0.073 0.000 0.840 119 V CB 1.533 33.370 31.823 0.025 0.000 0.994 119 V HN 0.840 nan 8.190 nan 0.000 0.431 120 T N 4.690 119.256 114.554 0.020 0.000 2.771 120 T HA 0.524 4.872 4.350 -0.003 0.000 0.281 120 T C -0.229 174.501 174.700 0.050 0.000 0.982 120 T CA -0.334 61.783 62.100 0.028 0.000 0.978 120 T CB 1.509 70.348 68.868 -0.050 0.000 0.930 120 T HN 0.337 nan 8.240 nan 0.000 0.447 121 V N 3.375 123.338 119.914 0.082 0.000 2.347 121 V HA 0.737 4.855 4.120 -0.003 0.000 0.280 121 V C 0.086 176.253 176.094 0.122 0.000 1.021 121 V CA -0.438 61.913 62.300 0.084 0.000 0.847 121 V CB 1.216 33.080 31.823 0.068 0.000 0.990 121 V HN 0.921 nan 8.190 nan 0.000 0.444 122 S N 2.609 118.396 115.700 0.145 0.000 2.537 122 S HA 0.390 4.858 4.470 -0.003 0.000 0.270 122 S C 0.762 175.444 174.600 0.136 0.000 1.142 122 S CA 0.133 58.445 58.200 0.187 0.000 0.870 122 S CB 2.197 65.629 63.200 0.386 0.000 1.112 122 S HN 0.916 nan 8.310 nan 0.000 0.466 123 S N 2.249 118.001 115.700 0.086 0.000 2.528 123 S HA 0.408 4.876 4.470 -0.003 0.000 0.219 123 S C 0.900 175.514 174.600 0.023 0.000 0.985 123 S CA 0.265 58.493 58.200 0.047 0.000 0.914 123 S CB -0.285 62.927 63.200 0.021 0.000 0.776 123 S HN 1.109 nan 8.310 nan 0.000 0.526 124 A N 2.448 125.267 122.820 -0.002 0.000 2.366 124 A HA 0.585 4.903 4.320 -0.003 0.000 0.249 124 A C 0.655 178.231 177.584 -0.014 0.000 1.084 124 A CA -0.156 51.802 52.037 -0.132 0.000 0.794 124 A CB 0.091 18.791 19.000 -0.501 0.000 1.034 124 A HN 0.699 nan 8.150 nan 0.000 0.491 125 S N 1.091 116.765 115.700 -0.043 0.000 2.548 125 S HA 0.374 4.842 4.470 -0.003 0.000 0.277 125 S C 0.263 174.983 174.600 0.201 0.000 1.315 125 S CA -0.276 57.963 58.200 0.064 0.000 1.050 125 S CB 0.300 63.517 63.200 0.029 0.000 0.918 125 S HN 0.679 nan 8.310 nan 0.000 0.497 126 T N 3.293 118.000 114.554 0.255 0.000 2.930 126 T HA 0.276 4.625 4.350 -0.003 0.000 0.306 126 T C 0.024 174.888 174.700 0.272 0.000 1.045 126 T CA -0.099 62.202 62.100 0.334 0.000 1.134 126 T CB 0.209 69.207 68.868 0.217 0.000 0.961 126 T HN 0.715 nan 8.240 nan 0.000 0.545 127 K N 1.452 122.053 120.400 0.336 0.000 2.535 127 K HA 0.512 4.830 4.320 -0.003 0.000 0.250 127 K C -0.051 176.679 176.600 0.217 0.000 0.948 127 K CA -0.672 55.753 56.287 0.230 0.000 0.796 127 K CB 1.504 34.111 32.500 0.177 0.000 1.216 127 K HN 0.770 nan 8.250 nan 0.000 0.432 128 G N 3.847 112.747 108.800 0.166 0.000 2.503 128 G HA2 0.343 4.301 3.960 -0.003 0.000 0.257 128 G HA3 0.343 4.301 3.960 -0.003 0.000 0.257 128 G C -2.427 172.473 174.900 -0.000 0.000 1.214 128 G CA -1.020 44.138 45.100 0.097 0.000 0.839 128 G HN 0.409 nan 8.290 nan 0.000 0.559 129 P HA 0.210 nan 4.420 nan 0.000 0.277 129 P C -0.236 177.010 177.300 -0.090 0.000 1.240 129 P CA -0.336 62.740 63.100 -0.039 0.000 0.798 129 P CB 1.329 32.965 31.700 -0.106 0.000 0.979 130 S N 0.267 115.895 115.700 -0.120 0.000 2.562 130 S HA 0.375 4.843 4.470 -0.003 0.000 0.275 130 S C -0.052 174.241 174.600 -0.513 0.000 1.281 130 S CA -0.524 57.472 58.200 -0.340 0.000 1.045 130 S CB 0.561 63.542 63.200 -0.365 0.000 0.962 130 S HN 0.211 nan 8.310 nan 0.000 0.503 131 V N 4.087 123.615 119.914 -0.644 0.000 2.444 131 V HA 0.537 4.655 4.120 -0.003 0.000 0.294 131 V C -1.211 174.529 176.094 -0.590 0.000 1.022 131 V CA -0.579 61.437 62.300 -0.472 0.000 0.850 131 V CB 0.777 32.449 31.823 -0.252 0.000 0.992 131 V HN 0.729 nan 8.190 nan 0.000 0.426 132 F N 5.891 125.849 119.950 0.013 0.000 2.532 132 F HA 0.658 5.183 4.527 -0.003 0.000 0.321 132 F C -2.227 173.593 175.800 0.034 0.000 1.089 132 F CA -2.857 55.156 58.000 0.021 0.000 0.926 132 F CB 2.170 41.183 39.000 0.022 0.000 1.168 132 F HN 0.273 nan 8.300 nan 0.000 0.459 133 P HA 0.260 nan 4.420 nan 0.000 0.279 133 P C -0.993 176.402 177.300 0.159 0.000 1.239 133 P CA -0.187 63.017 63.100 0.174 0.000 0.789 133 P CB 1.319 33.108 31.700 0.148 0.000 0.933 134 L N 2.230 123.541 121.223 0.147 0.000 2.313 134 L HA 0.485 4.823 4.340 -0.003 0.000 0.273 134 L C 0.823 177.736 176.870 0.072 0.000 1.028 134 L CA -0.895 54.003 54.840 0.096 0.000 0.871 134 L CB 0.963 43.074 42.059 0.086 0.000 1.242 134 L HN 0.366 nan 8.230 nan 0.000 0.434 135 A N 5.760 128.614 122.820 0.056 0.000 2.407 135 A HA 0.580 4.898 4.320 -0.003 0.000 0.248 135 A C -2.140 175.450 177.584 0.009 0.000 1.082 135 A CA -0.963 51.100 52.037 0.044 0.000 0.785 135 A CB -0.207 18.822 19.000 0.048 0.000 1.020 135 A HN 0.408 nan 8.150 nan 0.000 0.489 136 P HA 0.109 nan 4.420 nan 0.000 0.274 136 P C 0.166 177.449 177.300 -0.028 0.000 1.237 136 P CA -0.192 62.877 63.100 -0.052 0.000 0.793 136 P CB 0.738 32.378 31.700 -0.101 0.000 0.977 137 S N 0.761 116.440 115.700 -0.034 0.000 2.558 137 S HA -0.005 4.463 4.470 -0.003 0.000 0.287 137 S C 1.475 176.088 174.600 0.020 0.000 1.321 137 S CA 0.257 58.454 58.200 -0.006 0.000 1.048 137 S CB -0.275 62.919 63.200 -0.010 0.000 0.844 137 S HN 0.516 nan 8.310 nan 0.000 0.512 138 S N 3.263 119.005 115.700 0.070 0.000 2.562 138 S HA 0.152 4.620 4.470 -0.003 0.000 0.221 138 S C 0.395 175.112 174.600 0.195 0.000 0.975 138 S CA -0.130 58.166 58.200 0.160 0.000 0.918 138 S CB -0.281 62.986 63.200 0.111 0.000 0.772 138 S HN 0.731 nan 8.310 nan 0.000 0.531 139 K N 1.927 122.399 120.400 0.120 0.000 2.469 139 K HA 0.209 4.527 4.320 -0.003 0.000 0.274 139 K C -0.246 176.470 176.600 0.194 0.000 0.983 139 K CA 0.258 56.610 56.287 0.109 0.000 0.974 139 K CB 0.426 32.960 32.500 0.056 0.000 0.913 139 K HN 0.195 nan 8.250 nan 0.000 0.493 140 S N 1.836 117.617 115.700 0.135 0.000 2.789 140 S HA 0.262 4.730 4.470 -0.003 0.000 0.286 140 S C -1.159 173.482 174.600 0.068 0.000 1.153 140 S CA -0.537 57.745 58.200 0.136 0.000 1.084 140 S CB 1.163 64.396 63.200 0.054 0.000 1.036 140 S HN 0.546 nan 8.310 nan 0.000 0.484 141 T N 2.881 117.473 114.554 0.063 0.000 2.903 141 T HA 0.536 4.885 4.350 -0.003 0.000 0.299 141 T C -0.611 174.111 174.700 0.035 0.000 1.093 141 T CA -0.410 61.713 62.100 0.038 0.000 1.002 141 T CB 1.490 70.375 68.868 0.028 0.000 1.127 141 T HN 0.512 nan 8.240 nan 0.000 0.488 142 S N 1.731 117.446 115.700 0.026 0.000 2.544 142 S HA 0.384 4.852 4.470 -0.003 0.000 0.290 142 S C 1.509 176.121 174.600 0.020 0.000 1.276 142 S CA 0.813 59.027 58.200 0.023 0.000 1.075 142 S CB 0.203 63.413 63.200 0.016 0.000 0.849 142 S HN 1.438 nan 8.310 nan 0.000 0.494 143 G N 2.764 111.576 108.800 0.020 0.000 2.166 143 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.260 143 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.260 143 G C 0.431 175.338 174.900 0.011 0.000 0.986 143 G CA -0.049 45.059 45.100 0.014 0.000 0.683 143 G HN 1.115 nan 8.290 nan 0.000 0.527 144 G N -0.514 108.295 108.800 0.016 0.000 2.569 144 G HA2 0.667 4.626 3.960 -0.003 0.000 0.249 144 G HA3 0.667 4.626 3.960 -0.003 0.000 0.249 144 G C 0.387 175.285 174.900 -0.004 0.000 1.216 144 G CA 0.981 46.086 45.100 0.010 0.000 0.845 144 G HN 1.414 nan 8.290 nan 0.000 0.568 145 T N -2.534 112.010 114.554 -0.017 0.000 2.907 145 T HA 0.804 5.152 4.350 -0.003 0.000 0.290 145 T C -0.384 174.283 174.700 -0.055 0.000 1.066 145 T CA -0.290 61.787 62.100 -0.039 0.000 1.012 145 T CB 2.156 71.000 68.868 -0.040 0.000 1.184 145 T HN 1.542 nan 8.240 nan 0.000 0.522 146 A N 0.372 123.138 122.820 -0.090 0.000 2.515 146 A HA 0.898 5.216 4.320 -0.003 0.000 0.298 146 A C -0.415 177.090 177.584 -0.133 0.000 1.059 146 A CA -0.805 51.169 52.037 -0.104 0.000 0.698 146 A CB 1.322 20.242 19.000 -0.133 0.000 1.289 146 A HN 1.543 nan 8.150 nan 0.000 0.404 147 A N 1.146 123.901 122.820 -0.108 0.000 2.290 147 A HA 0.727 5.045 4.320 -0.003 0.000 0.310 147 A C -0.387 177.116 177.584 -0.135 0.000 1.202 147 A CA -0.282 51.683 52.037 -0.121 0.000 0.837 147 A CB -0.071 18.890 19.000 -0.065 0.000 1.139 147 A HN 1.957 nan 8.150 nan 0.000 0.509 148 L N 0.335 121.439 121.223 -0.198 0.000 2.359 148 L HA 1.098 5.436 4.340 -0.003 0.000 0.256 148 L C 0.071 176.879 176.870 -0.103 0.000 1.026 148 L CA -0.115 54.636 54.840 -0.148 0.000 0.828 148 L CB 1.587 43.518 42.059 -0.214 0.000 1.406 148 L HN 1.089 nan 8.230 nan 0.000 0.413 149 G N -1.216 107.642 108.800 0.096 0.000 2.490 149 G HA2 0.593 4.551 3.960 -0.003 0.000 0.308 149 G HA3 0.593 4.551 3.960 -0.003 0.000 0.308 149 G C -1.617 173.536 174.900 0.423 0.000 1.286 149 G CA -0.120 45.171 45.100 0.317 0.000 0.825 149 G HN 1.390 nan 8.290 nan 0.000 0.479 150 c N -1.193 117.635 118.600 0.381 0.000 2.698 150 c HA 0.833 5.401 4.570 -0.003 0.000 0.309 150 c C -0.684 173.493 174.090 0.145 0.000 1.186 150 c CA -1.135 55.308 56.329 0.190 0.000 1.474 150 c CB 0.553 43.080 42.510 0.028 0.000 2.020 150 c HN 0.999 nan 8.230 nan 0.000 0.474 151 L N 3.383 124.690 121.223 0.139 0.000 2.272 151 L HA 0.735 5.073 4.340 -0.003 0.000 0.289 151 L C -0.477 176.457 176.870 0.106 0.000 1.032 151 L CA -0.182 54.746 54.840 0.147 0.000 0.810 151 L CB 1.286 43.473 42.059 0.212 0.000 1.205 151 L HN 0.712 nan 8.230 nan 0.000 0.422 152 V N 5.885 125.857 119.914 0.096 0.000 2.294 152 V HA 0.391 4.509 4.120 -0.003 0.000 0.272 152 V C 0.044 176.239 176.094 0.169 0.000 1.027 152 V CA -0.630 61.706 62.300 0.060 0.000 0.823 152 V CB 0.746 32.577 31.823 0.014 0.000 1.030 152 V HN 0.768 nan 8.190 nan 0.000 0.457 153 K N 3.687 124.166 120.400 0.133 0.000 2.206 153 K HA 0.401 4.719 4.320 -0.003 0.000 0.264 153 K C -0.732 175.967 176.600 0.164 0.000 0.967 153 K CA -0.419 55.976 56.287 0.180 0.000 0.844 153 K CB 0.804 33.459 32.500 0.260 0.000 1.099 153 K HN 0.627 nan 8.250 nan 0.000 0.441 154 D N 2.713 123.191 120.400 0.130 0.000 2.990 154 D HA -0.210 4.428 4.640 -0.003 0.000 0.245 154 D C -1.329 175.040 176.300 0.115 0.000 1.120 154 D CA 1.246 55.289 54.000 0.072 0.000 0.838 154 D CB -1.209 39.635 40.800 0.074 0.000 1.000 154 D HN 0.541 nan 8.370 nan 0.000 0.420 155 Y N -1.105 119.227 120.300 0.053 0.000 2.598 155 Y HA 0.826 5.374 4.550 -0.003 0.000 0.340 155 Y C -0.988 175.054 175.900 0.237 0.000 1.038 155 Y CA -1.729 56.352 58.100 -0.031 0.000 1.100 155 Y CB 1.637 39.868 38.460 -0.381 0.000 1.281 155 Y HN 0.016 nan 8.280 nan 0.000 0.488 156 F N 3.364 123.455 119.950 0.235 0.000 2.635 156 F HA 0.678 5.203 4.527 -0.003 0.000 0.314 156 F C -3.061 172.998 175.800 0.431 0.000 1.119 156 F CA -2.074 56.127 58.000 0.334 0.000 1.000 156 F CB 2.402 41.514 39.000 0.188 0.000 1.278 156 F HN 0.450 nan 8.300 nan 0.000 0.446 157 P HA 0.237 nan 4.420 nan 0.000 0.310 157 P C -0.922 176.325 177.300 -0.088 0.000 1.309 157 P CA -0.246 62.337 63.100 -0.863 0.000 0.769 157 P CB 0.998 32.102 31.700 -0.994 0.000 1.327 158 E N 0.195 120.216 120.200 -0.298 0.000 2.425 158 E HA 0.159 4.507 4.350 -0.003 0.000 0.258 158 E C -1.835 174.715 176.600 -0.084 0.000 1.151 158 E CA -0.744 55.556 56.400 -0.166 0.000 0.958 158 E CB -0.523 28.992 29.700 -0.307 0.000 0.968 158 E HN 0.425 nan 8.360 nan 0.000 0.451 159 P HA 0.333 nan 4.420 nan 0.000 0.290 159 P C -1.016 176.253 177.300 -0.053 0.000 1.302 159 P CA -0.659 62.413 63.100 -0.046 0.000 0.893 159 P CB 1.555 33.222 31.700 -0.055 0.000 1.272 160 V N -3.077 116.755 119.914 -0.137 0.000 2.876 160 V HA 0.863 4.981 4.120 -0.003 0.000 0.312 160 V C -0.310 175.713 176.094 -0.119 0.000 1.085 160 V CA -0.711 61.465 62.300 -0.206 0.000 0.945 160 V CB 1.239 32.749 31.823 -0.521 0.000 1.017 160 V HN 0.778 nan 8.190 nan 0.000 0.428 161 T N 0.439 114.932 114.554 -0.101 0.000 2.918 161 T HA 0.859 5.207 4.350 -0.003 0.000 0.286 161 T C -0.662 173.987 174.700 -0.084 0.000 1.026 161 T CA -0.776 61.285 62.100 -0.064 0.000 1.031 161 T CB 1.731 70.572 68.868 -0.046 0.000 1.046 161 T HN 1.045 nan 8.240 nan 0.000 0.479 162 V N 2.435 122.314 119.914 -0.058 0.000 2.577 162 V HA 0.736 4.854 4.120 -0.003 0.000 0.303 162 V C 0.004 176.054 176.094 -0.072 0.000 1.042 162 V CA -0.785 61.450 62.300 -0.108 0.000 0.872 162 V CB 1.676 33.449 31.823 -0.082 0.000 0.998 162 V HN 1.306 nan 8.190 nan 0.000 0.423 163 S N 2.563 118.175 115.700 -0.148 0.000 2.671 163 S HA 0.842 5.310 4.470 -0.003 0.000 0.299 163 S C -1.682 172.787 174.600 -0.218 0.000 1.116 163 S CA -0.800 57.370 58.200 -0.050 0.000 0.912 163 S CB 1.958 65.158 63.200 0.001 0.000 1.130 163 S HN 0.521 nan 8.310 nan 0.000 0.501 164 W N 0.755 122.081 121.300 0.044 0.000 2.656 164 W HA 0.533 5.191 4.660 -0.004 0.000 0.327 164 W C -0.277 176.278 176.519 0.059 0.000 1.041 164 W CA -0.278 57.105 57.345 0.064 0.000 1.229 164 W CB 0.781 30.293 29.460 0.087 0.000 1.397 164 W HN 0.821 nan 8.180 nan 0.000 0.479 165 N N 1.984 120.825 118.700 0.236 0.000 2.714 165 N HA -0.243 4.495 4.740 -0.003 0.000 0.252 165 N C 0.188 175.753 175.510 0.091 0.000 1.014 165 N CA 1.625 54.764 53.050 0.148 0.000 0.735 165 N CB -1.688 36.900 38.487 0.168 0.000 0.924 165 N HN 0.536 nan 8.380 nan 0.000 0.540 166 S N -2.884 112.847 115.700 0.052 0.000 3.561 166 S HA -0.152 4.316 4.470 -0.003 0.000 0.318 166 S C 1.353 175.981 174.600 0.046 0.000 1.181 166 S CA 1.756 59.974 58.200 0.030 0.000 0.916 166 S CB -1.540 61.673 63.200 0.021 0.000 0.966 166 S HN 1.726 nan 8.310 nan 0.000 0.550 167 G N -0.442 108.405 108.800 0.078 0.000 2.176 167 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.253 167 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.253 167 G C 0.850 175.802 174.900 0.087 0.000 0.979 167 G CA 0.925 46.076 45.100 0.085 0.000 0.641 167 G HN 1.693 nan 8.290 nan 0.000 0.530 168 A N -0.896 121.977 122.820 0.089 0.000 2.014 168 A HA 0.540 4.858 4.320 -0.003 0.000 0.218 168 A C 1.240 178.879 177.584 0.093 0.000 1.163 168 A CA 1.652 53.735 52.037 0.076 0.000 0.652 168 A CB 0.054 19.090 19.000 0.060 0.000 0.808 168 A HN 1.336 nan 8.150 nan 0.000 0.449 169 L N 1.017 122.325 121.223 0.143 0.000 2.262 169 L HA 0.474 4.812 4.340 -0.003 0.000 0.288 169 L C 0.873 177.823 176.870 0.134 0.000 1.035 169 L CA 0.922 55.849 54.840 0.145 0.000 0.820 169 L CB 1.252 43.440 42.059 0.214 0.000 1.204 169 L HN 0.267 nan 8.230 nan 0.000 0.424 170 T N -1.346 113.253 114.554 0.075 0.000 2.980 170 T HA 0.221 4.569 4.350 -0.003 0.000 0.252 170 T C 0.700 175.407 174.700 0.012 0.000 0.962 170 T CA 0.079 62.214 62.100 0.058 0.000 0.932 170 T CB -0.110 68.789 68.868 0.052 0.000 1.188 170 T HN 0.429 nan 8.240 nan 0.000 0.500 171 S N 1.468 117.168 115.700 0.001 0.000 2.516 171 S HA 0.480 4.948 4.470 -0.003 0.000 0.282 171 S C 1.507 176.076 174.600 -0.053 0.000 1.286 171 S CA 0.408 58.596 58.200 -0.020 0.000 1.066 171 S CB 0.270 63.463 63.200 -0.011 0.000 0.884 171 S HN 1.112 nan 8.310 nan 0.000 0.491 172 G N 2.003 110.768 108.800 -0.057 0.000 2.162 172 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.260 172 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.260 172 G C 0.108 174.951 174.900 -0.095 0.000 0.976 172 G CA 0.031 45.085 45.100 -0.077 0.000 0.655 172 G HN 0.695 nan 8.290 nan 0.000 0.533 173 V N 0.551 120.417 119.914 -0.080 0.000 2.530 173 V HA 0.504 4.622 4.120 -0.003 0.000 0.282 173 V C 0.394 176.523 176.094 0.058 0.000 1.048 173 V CA -0.046 62.223 62.300 -0.052 0.000 0.997 173 V CB 1.518 33.345 31.823 0.008 0.000 0.987 173 V HN 0.441 nan 8.190 nan 0.000 0.477 174 H N 2.509 121.575 119.070 -0.008 0.000 3.078 174 H HA 0.403 4.958 4.556 -0.002 0.000 0.319 174 H C -0.731 174.630 175.328 0.055 0.000 0.995 174 H CA -0.524 55.492 56.048 -0.053 0.000 1.417 174 H CB 1.066 30.759 29.762 -0.115 0.000 1.598 174 H HN 0.679 nan 8.280 nan 0.000 0.515 175 T N 5.893 120.614 114.554 0.277 0.000 2.749 175 T HA 0.195 4.543 4.350 -0.003 0.000 0.287 175 T C -0.417 174.381 174.700 0.162 0.000 0.970 175 T CA -0.328 61.927 62.100 0.258 0.000 0.980 175 T CB 0.080 69.078 68.868 0.216 0.000 0.924 175 T HN 0.253 nan 8.240 nan 0.000 0.456 176 F N 3.876 123.863 119.950 0.061 0.000 2.384 176 F HA 0.407 4.933 4.527 -0.002 0.000 0.338 176 F C -1.670 174.177 175.800 0.078 0.000 1.103 176 F CA -2.390 55.625 58.000 0.025 0.000 1.157 176 F CB 0.275 39.235 39.000 -0.066 0.000 1.167 176 F HN 0.350 nan 8.300 nan 0.000 0.529 177 P HA 0.126 nan 4.420 nan 0.000 0.267 177 P C -0.890 176.537 177.300 0.211 0.000 1.200 177 P CA -0.222 62.989 63.100 0.185 0.000 0.772 177 P CB 0.437 32.226 31.700 0.149 0.000 0.855 178 A N 2.697 125.639 122.820 0.203 0.000 2.407 178 A HA 0.269 4.587 4.320 -0.003 0.000 0.248 178 A C 0.021 177.732 177.584 0.212 0.000 1.082 178 A CA -0.291 51.886 52.037 0.234 0.000 0.785 178 A CB 0.153 19.325 19.000 0.287 0.000 1.020 178 A HN 0.445 nan 8.150 nan 0.000 0.489 179 V N 2.969 122.983 119.914 0.167 0.000 2.567 179 V HA 0.457 4.575 4.120 -0.003 0.000 0.289 179 V C -0.517 175.618 176.094 0.068 0.000 1.049 179 V CA -0.604 61.759 62.300 0.105 0.000 0.969 179 V CB 1.271 33.124 31.823 0.051 0.000 0.995 179 V HN 0.834 nan 8.190 nan 0.000 0.471 180 L N 7.189 128.403 121.223 -0.015 0.000 2.262 180 L HA 0.478 4.816 4.340 -0.003 0.000 0.288 180 L C 0.144 176.905 176.870 -0.181 0.000 1.035 180 L CA 0.392 55.079 54.840 -0.255 0.000 0.820 180 L CB 1.118 42.997 42.059 -0.301 0.000 1.204 180 L HN 0.745 nan 8.230 nan 0.000 0.424 181 Q N 1.749 121.431 119.800 -0.197 0.000 2.318 181 Q HA 0.217 4.555 4.340 -0.003 0.000 0.222 181 Q C 1.183 177.107 176.000 -0.128 0.000 1.003 181 Q CA 0.311 56.040 55.803 -0.123 0.000 0.936 181 Q CB 1.148 29.829 28.738 -0.095 0.000 1.204 181 Q HN 0.831 nan 8.270 nan 0.000 0.524 182 S N -0.666 114.981 115.700 -0.088 0.000 2.469 182 S HA -0.158 4.310 4.470 -0.003 0.000 0.238 182 S C 1.757 176.301 174.600 -0.093 0.000 0.998 182 S CA 1.279 59.430 58.200 -0.081 0.000 0.957 182 S CB -0.297 62.869 63.200 -0.056 0.000 0.764 182 S HN 0.656 nan 8.310 nan 0.000 0.514 183 S N 0.743 116.384 115.700 -0.099 0.000 2.515 183 S HA 0.316 4.784 4.470 -0.003 0.000 0.231 183 S C 1.757 176.268 174.600 -0.149 0.000 0.987 183 S CA 0.656 58.794 58.200 -0.104 0.000 0.936 183 S CB -0.943 62.206 63.200 -0.086 0.000 0.766 183 S HN 1.504 nan 8.310 nan 0.000 0.528 184 G N 0.412 109.100 108.800 -0.187 0.000 2.176 184 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.253 184 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.253 184 G C -0.112 174.614 174.900 -0.290 0.000 0.979 184 G CA 0.282 45.229 45.100 -0.254 0.000 0.641 184 G HN 0.543 nan 8.290 nan 0.000 0.530 185 L N -0.178 120.902 121.223 -0.238 0.000 2.334 185 L HA 0.700 5.039 4.340 -0.003 0.000 0.275 185 L C 0.395 177.065 176.870 -0.334 0.000 1.036 185 L CA -1.497 53.231 54.840 -0.186 0.000 0.807 185 L CB 1.015 43.024 42.059 -0.083 0.000 1.231 185 L HN 0.080 nan 8.230 nan 0.000 0.438 186 Y N 0.064 120.143 120.300 -0.367 0.000 2.335 186 Y HA 0.467 5.015 4.550 -0.003 0.000 0.323 186 Y C 0.392 176.001 175.900 -0.485 0.000 1.224 186 Y CA -0.228 57.544 58.100 -0.545 0.000 1.241 186 Y CB 1.827 39.658 38.460 -1.048 0.000 1.235 186 Y HN 0.451 nan 8.280 nan 0.000 0.492 187 S N 2.073 117.770 115.700 -0.005 0.000 2.546 187 S HA 0.777 5.245 4.470 -0.003 0.000 0.274 187 S C -1.611 173.125 174.600 0.227 0.000 1.121 187 S CA -0.775 57.514 58.200 0.149 0.000 0.887 187 S CB 1.666 64.925 63.200 0.099 0.000 1.094 187 S HN 0.520 nan 8.310 nan 0.000 0.474 188 L N -0.698 120.689 121.223 0.272 0.000 2.403 188 L HA 0.991 5.329 4.340 -0.003 0.000 0.253 188 L C -0.696 176.270 176.870 0.160 0.000 1.045 188 L CA -0.523 54.447 54.840 0.217 0.000 0.845 188 L CB 1.528 43.739 42.059 0.254 0.000 1.447 188 L HN 0.475 nan 8.230 nan 0.000 0.411 189 S N -0.157 115.631 115.700 0.147 0.000 2.548 189 S HA 0.807 5.275 4.470 -0.003 0.000 0.286 189 S C -1.040 173.707 174.600 0.244 0.000 1.098 189 S CA -0.641 57.638 58.200 0.131 0.000 0.930 189 S CB 1.733 64.931 63.200 -0.003 0.000 1.070 189 S HN 0.860 nan 8.310 nan 0.000 0.480 190 S N 1.646 117.515 115.700 0.281 0.000 2.532 190 S HA 0.775 5.243 4.470 -0.003 0.000 0.299 190 S C -0.879 173.984 174.600 0.437 0.000 1.105 190 S CA -0.606 57.841 58.200 0.412 0.000 1.018 190 S CB 0.593 64.077 63.200 0.473 0.000 1.021 190 S HN 0.793 nan 8.310 nan 0.000 0.483 191 V N 2.405 122.507 119.914 0.313 0.000 2.735 191 V HA 0.917 5.035 4.120 -0.003 0.000 0.310 191 V C -0.948 175.081 176.094 -0.108 0.000 1.061 191 V CA -0.753 61.609 62.300 0.103 0.000 0.913 191 V CB 1.512 33.396 31.823 0.103 0.000 1.005 191 V HN 0.588 nan 8.190 nan 0.000 0.428 192 V N 2.206 121.883 119.914 -0.394 0.000 2.540 192 V HA 0.561 4.679 4.120 -0.003 0.000 0.302 192 V C 0.287 176.171 176.094 -0.349 0.000 1.035 192 V CA -0.277 61.729 62.300 -0.490 0.000 0.873 192 V CB 1.874 33.143 31.823 -0.924 0.000 0.992 192 V HN 1.025 nan 8.190 nan 0.000 0.428 193 T N 4.752 119.170 114.554 -0.226 0.000 2.744 193 T HA 0.615 4.963 4.350 -0.003 0.000 0.291 193 T C -0.125 174.464 174.700 -0.186 0.000 0.957 193 T CA -0.281 61.715 62.100 -0.173 0.000 1.002 193 T CB 1.164 69.979 68.868 -0.088 0.000 0.919 193 T HN 0.822 nan 8.240 nan 0.000 0.468 194 V N 1.890 121.681 119.914 -0.203 0.000 3.141 194 V HA 0.803 4.921 4.120 -0.003 0.000 0.312 194 V C -3.087 172.953 176.094 -0.090 0.000 1.157 194 V CA -3.425 58.781 62.300 -0.156 0.000 1.041 194 V CB 1.728 33.398 31.823 -0.255 0.000 1.071 194 V HN 0.423 nan 8.190 nan 0.000 0.441 195 P HA 0.290 nan 4.420 nan 0.000 0.268 195 P C 0.585 177.864 177.300 -0.034 0.000 1.204 195 P CA 0.325 63.416 63.100 -0.015 0.000 0.768 195 P CB 1.039 32.750 31.700 0.018 0.000 0.842 196 S N 1.748 117.424 115.700 -0.041 0.000 2.368 196 S HA -0.138 4.330 4.470 -0.003 0.000 0.224 196 S C 1.959 176.546 174.600 -0.020 0.000 1.029 196 S CA 1.678 59.823 58.200 -0.091 0.000 0.988 196 S CB -0.763 62.420 63.200 -0.027 0.000 0.838 196 S HN 0.681 nan 8.310 nan 0.000 0.462 197 S N 2.144 117.890 115.700 0.077 0.000 2.402 197 S HA -0.135 4.334 4.470 -0.003 0.000 0.233 197 S C 1.662 176.352 174.600 0.149 0.000 1.030 197 S CA 1.531 59.816 58.200 0.141 0.000 1.003 197 S CB -0.542 62.708 63.200 0.083 0.000 0.813 197 S HN 0.578 nan 8.310 nan 0.000 0.477 198 S N 0.453 116.208 115.700 0.092 0.000 2.557 198 S HA 0.417 4.885 4.470 -0.003 0.000 0.223 198 S C 0.390 175.050 174.600 0.100 0.000 0.969 198 S CA -0.729 57.527 58.200 0.094 0.000 0.927 198 S CB -0.607 62.635 63.200 0.071 0.000 0.806 198 S HN 0.458 nan 8.310 nan 0.000 0.489 199 L N 1.943 123.188 121.223 0.036 0.000 2.514 199 L HA 0.343 4.681 4.340 -0.003 0.000 0.280 199 L C 1.673 178.619 176.870 0.127 0.000 1.223 199 L CA 1.118 55.968 54.840 0.017 0.000 0.864 199 L CB -0.127 41.729 42.059 -0.337 0.000 1.118 199 L HN 0.530 nan 8.230 nan 0.000 0.494 200 G N 1.071 109.947 108.800 0.126 0.000 2.253 200 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.251 200 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.251 200 G C 0.873 175.813 174.900 0.067 0.000 0.998 200 G CA 0.765 45.933 45.100 0.113 0.000 0.621 200 G HN 0.740 nan 8.290 nan 0.000 0.524 201 T N -2.568 112.019 114.554 0.055 0.000 3.040 201 T HA 0.397 4.745 4.350 -0.003 0.000 0.252 201 T C 0.860 175.535 174.700 -0.041 0.000 1.064 201 T CA 1.036 63.145 62.100 0.016 0.000 1.110 201 T CB 0.341 69.225 68.868 0.027 0.000 0.921 201 T HN 0.321 nan 8.240 nan 0.000 0.480 202 Q N 1.946 121.693 119.800 -0.088 0.000 2.230 202 Q HA 0.473 4.811 4.340 -0.003 0.000 0.253 202 Q C -0.783 174.955 176.000 -0.436 0.000 0.919 202 Q CA -0.139 55.489 55.803 -0.291 0.000 0.908 202 Q CB 1.627 30.115 28.738 -0.417 0.000 1.245 202 Q HN 0.184 nan 8.270 nan 0.000 0.437 203 T N 2.822 117.121 114.554 -0.426 0.000 2.806 203 T HA 0.455 4.803 4.350 -0.003 0.000 0.290 203 T C -0.823 173.603 174.700 -0.455 0.000 0.966 203 T CA -0.124 61.795 62.100 -0.303 0.000 1.060 203 T CB 0.067 68.862 68.868 -0.121 0.000 0.927 203 T HN 0.209 nan 8.240 nan 0.000 0.485 204 Y N 2.805 123.181 120.300 0.126 0.000 2.326 204 Y HA 0.583 5.130 4.550 -0.004 0.000 0.329 204 Y C 0.005 176.077 175.900 0.287 0.000 0.973 204 Y CA -1.139 57.100 58.100 0.232 0.000 1.162 204 Y CB 0.917 39.500 38.460 0.204 0.000 1.147 204 Y HN 0.467 nan 8.280 nan 0.000 0.456 205 I N 3.091 123.911 120.570 0.417 0.000 2.466 205 I HA 0.316 4.484 4.170 -0.003 0.000 0.289 205 I C -0.828 175.243 176.117 -0.077 0.000 1.026 205 I CA -0.809 60.588 61.300 0.162 0.000 1.078 205 I CB 1.706 39.745 38.000 0.065 0.000 1.249 205 I HN 0.604 nan 8.210 nan 0.000 0.429 206 c N 5.952 124.271 118.600 -0.469 0.000 2.325 206 c HA 0.430 4.998 4.570 -0.003 0.000 0.347 206 c C -0.007 173.789 174.090 -0.489 0.000 1.263 206 c CA -0.560 55.173 56.329 -0.993 0.000 1.806 206 c CB -0.869 40.948 42.510 -1.156 0.000 2.405 206 c HN 0.799 nan 8.230 nan 0.000 0.537 207 N N 4.206 122.655 118.700 -0.419 0.000 2.457 207 N HA 0.504 5.242 4.740 -0.003 0.000 0.250 207 N C -1.074 174.300 175.510 -0.226 0.000 0.982 207 N CA -0.420 52.488 53.050 -0.237 0.000 0.941 207 N CB 1.522 39.918 38.487 -0.152 0.000 1.120 207 N HN 0.487 nan 8.380 nan 0.000 0.505 208 V N 2.237 122.036 119.914 -0.192 0.000 2.459 208 V HA 0.380 4.498 4.120 -0.003 0.000 0.295 208 V C -0.188 175.831 176.094 -0.124 0.000 1.029 208 V CA -0.829 61.369 62.300 -0.170 0.000 0.874 208 V CB 1.463 33.178 31.823 -0.181 0.000 0.985 208 V HN 0.728 nan 8.190 nan 0.000 0.438 209 N N 2.219 120.853 118.700 -0.110 0.000 2.346 209 N HA 0.356 5.094 4.740 -0.003 0.000 0.289 209 N C -1.313 174.163 175.510 -0.057 0.000 1.027 209 N CA -0.517 52.487 53.050 -0.077 0.000 0.864 209 N CB 1.258 39.703 38.487 -0.071 0.000 1.370 209 N HN 0.898 nan 8.380 nan 0.000 0.481 210 H N 4.197 123.172 119.070 -0.157 0.000 2.645 210 H HA 0.194 4.747 4.556 -0.003 0.000 0.257 210 H C 0.243 175.509 175.328 -0.103 0.000 1.269 210 H CA -0.365 55.580 56.048 -0.172 0.000 1.409 210 H CB 0.768 30.417 29.762 -0.188 0.000 1.434 210 H HN 0.604 nan 8.280 nan 0.000 0.505 211 K N 2.628 122.868 120.400 -0.267 0.000 2.097 211 K HA -0.058 4.260 4.320 -0.003 0.000 0.206 211 K C -1.071 175.350 176.600 -0.298 0.000 1.049 211 K CA 0.946 57.100 56.287 -0.222 0.000 0.933 211 K CB -0.555 31.858 32.500 -0.145 0.000 0.717 211 K HN 0.462 nan 8.250 nan 0.000 0.442 212 P HA -0.144 nan 4.420 nan 0.000 0.219 212 P C 1.079 178.224 177.300 -0.259 0.000 1.146 212 P CA 1.472 64.352 63.100 -0.367 0.000 0.808 212 P CB 0.067 31.511 31.700 -0.426 0.000 0.779 213 S N -3.030 112.486 115.700 -0.307 0.000 2.554 213 S HA 0.115 4.583 4.470 -0.003 0.000 0.226 213 S C 0.628 175.219 174.600 -0.016 0.000 0.980 213 S CA -0.377 57.807 58.200 -0.026 0.000 0.939 213 S CB -0.970 62.359 63.200 0.216 0.000 0.832 213 S HN -0.011 nan 8.310 nan 0.000 0.486 214 N N 1.361 120.018 118.700 -0.073 0.000 2.721 214 N HA -0.119 4.620 4.740 -0.003 0.000 0.249 214 N C -0.965 174.537 175.510 -0.014 0.000 1.072 214 N CA 1.326 54.350 53.050 -0.044 0.000 0.710 214 N CB -1.989 36.480 38.487 -0.029 0.000 0.993 214 N HN 0.514 nan 8.380 nan 0.000 0.547 215 T N 1.032 115.593 114.554 0.012 0.000 2.799 215 T HA 0.324 4.672 4.350 -0.003 0.000 0.286 215 T C 0.499 175.193 174.700 -0.010 0.000 0.973 215 T CA -0.221 61.892 62.100 0.021 0.000 1.035 215 T CB 2.370 71.279 68.868 0.068 0.000 0.932 215 T HN 0.028 nan 8.240 nan 0.000 0.469 216 K N 3.408 123.790 120.400 -0.030 0.000 2.541 216 K HA 0.548 4.866 4.320 -0.003 0.000 0.250 216 K C -1.891 174.674 176.600 -0.059 0.000 0.950 216 K CA -0.563 55.696 56.287 -0.048 0.000 0.805 216 K CB 1.722 34.196 32.500 -0.043 0.000 1.166 216 K HN 0.416 nan 8.250 nan 0.000 0.430 217 V N 4.273 124.138 119.914 -0.081 0.000 2.709 217 V HA 0.372 4.490 4.120 -0.003 0.000 0.308 217 V C -0.858 175.172 176.094 -0.107 0.000 1.062 217 V CA -0.888 61.357 62.300 -0.091 0.000 0.901 217 V CB 2.031 33.786 31.823 -0.113 0.000 1.003 217 V HN 0.821 nan 8.190 nan 0.000 0.425 218 D N 3.261 123.607 120.400 -0.089 0.000 2.462 218 D HA 0.362 5.000 4.640 -0.003 0.000 0.245 218 D C -0.720 175.534 176.300 -0.077 0.000 1.122 218 D CA -0.828 53.115 54.000 -0.095 0.000 0.864 218 D CB 2.394 43.154 40.800 -0.067 0.000 1.098 218 D HN 0.329 nan 8.370 nan 0.000 0.541 219 K N 2.640 122.981 120.400 -0.100 0.000 2.265 219 K HA 0.308 4.626 4.320 -0.003 0.000 0.267 219 K C -0.359 176.239 176.600 -0.004 0.000 0.994 219 K CA -0.568 55.687 56.287 -0.053 0.000 0.860 219 K CB 1.082 33.540 32.500 -0.070 0.000 1.099 219 K HN 0.245 nan 8.250 nan 0.000 0.448 220 R N 2.265 122.789 120.500 0.040 0.000 2.438 220 R HA 0.291 4.629 4.340 -0.003 0.000 0.287 220 R C -0.602 175.779 176.300 0.137 0.000 1.077 220 R CA -0.599 55.557 56.100 0.095 0.000 1.034 220 R CB 0.831 31.177 30.300 0.076 0.000 0.993 220 R HN 0.259 nan 8.270 nan 0.000 0.459 221 V N 3.446 123.491 119.914 0.220 0.000 2.357 221 V HA 0.249 4.368 4.120 -0.003 0.000 0.284 221 V C -0.079 176.144 176.094 0.215 0.000 1.018 221 V CA -0.547 61.890 62.300 0.229 0.000 0.841 221 V CB 1.265 33.279 31.823 0.319 0.000 0.991 221 V HN 0.772 nan 8.190 nan 0.000 0.437 222 E N 5.012 125.303 120.200 0.151 0.000 2.320 222 E HA 0.524 4.872 4.350 -0.003 0.000 0.264 222 E C -2.674 173.989 176.600 0.104 0.000 0.923 222 E CA -2.182 54.297 56.400 0.132 0.000 0.796 222 E CB 2.067 31.830 29.700 0.104 0.000 1.262 222 E HN 0.412 nan 8.360 nan 0.000 0.428 223 P HA -0.052 nan 4.420 nan 0.000 0.268 223 P C -0.720 176.627 177.300 0.079 0.000 1.208 223 P CA 0.003 63.156 63.100 0.087 0.000 0.777 223 P CB 0.424 32.199 31.700 0.125 0.000 0.875 224 K N 1.327 121.768 120.400 0.069 0.000 2.518 224 K HA 0.018 4.336 4.320 -0.003 0.000 0.276 224 K C 1.408 178.043 176.600 0.057 0.000 0.974 224 K CA 0.449 56.770 56.287 0.057 0.000 0.986 224 K CB -0.107 32.423 32.500 0.049 0.000 0.901 224 K HN 0.374 nan 8.250 nan 0.000 0.497 225 S N 0.915 116.642 115.700 0.045 0.000 2.419 225 S HA -0.140 4.328 4.470 -0.003 0.000 0.233 225 S C 1.806 176.426 174.600 0.034 0.000 1.016 225 S CA 1.466 59.689 58.200 0.039 0.000 0.974 225 S CB -0.323 62.896 63.200 0.031 0.000 0.786 225 S HN 0.820 nan 8.310 nan 0.000 0.492 226 C N 0.845 120.165 119.300 0.032 0.000 2.539 226 C HA 0.188 4.646 4.460 -0.003 0.000 0.268 226 C C 0.816 175.825 174.990 0.032 0.000 1.395 226 C CA -1.048 57.986 59.018 0.027 0.000 1.757 226 C CB -1.288 26.465 27.740 0.022 0.000 1.851 226 C HN 0.295 nan 8.230 nan 0.000 0.545 227 D N 1.722 122.151 120.400 0.048 0.000 2.346 227 D HA 0.108 4.746 4.640 -0.003 0.000 0.260 227 D C 0.824 177.143 176.300 0.032 0.000 1.252 227 D CA 0.260 54.297 54.000 0.063 0.000 0.895 227 D CB 0.652 41.527 40.800 0.125 0.000 1.097 227 D HN 0.319 nan 8.370 nan 0.000 0.489 228 K N 2.354 122.753 120.400 -0.002 0.000 2.393 228 K HA 0.058 4.376 4.320 -0.003 0.000 0.193 228 K C 1.317 177.874 176.600 -0.072 0.000 1.026 228 K CA 0.223 56.496 56.287 -0.024 0.000 1.064 228 K CB 0.427 32.915 32.500 -0.021 0.000 0.833 228 K HN 0.364 nan 8.250 nan 0.000 0.521 229 T N 0.135 114.598 114.554 -0.151 0.000 3.004 229 T HA 0.062 4.410 4.350 -0.003 0.000 0.243 229 T C 0.737 175.213 174.700 -0.372 0.000 1.020 229 T CA 0.621 62.521 62.100 -0.334 0.000 1.145 229 T CB 0.129 68.649 68.868 -0.580 0.000 0.876 229 T HN 0.189 nan 8.240 nan 0.000 0.449 230 H N 0.000 119.085 119.070 0.025 0.000 2.539 230 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 230 H CA 0.000 56.067 56.048 0.032 0.000 1.023 230 H CB 0.000 29.786 29.762 0.041 0.000 1.292 230 H HN 0.000 nan 8.280 nan 0.000 0.496