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 3iqe_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.679 174.700 -0.035 0.000 1.109 2 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 3 V N 1.717 121.596 119.914 -0.058 0.000 2.364 3 V HA 0.705 4.824 4.120 -0.001 0.000 0.272 3 V C 0.806 176.842 176.094 -0.097 0.000 1.036 3 V CA -0.640 61.609 62.300 -0.086 0.000 0.880 3 V CB 0.750 32.507 31.823 -0.111 0.000 0.991 3 V HN 1.236 nan 8.190 nan 0.000 0.460 4 A N 6.172 128.949 122.820 -0.071 0.000 2.340 4 A HA 0.716 5.035 4.320 -0.001 0.000 0.268 4 A C 0.090 177.599 177.584 -0.124 0.000 1.100 4 A CA -0.374 51.640 52.037 -0.039 0.000 0.803 4 A CB 0.463 19.504 19.000 0.068 0.000 1.043 4 A HN 0.851 nan 8.150 nan 0.000 0.488 5 K N 0.273 120.591 120.400 -0.135 0.000 2.469 5 K HA 0.746 5.065 4.320 -0.001 0.000 0.254 5 K C -0.999 175.498 176.600 -0.172 0.000 0.939 5 K CA -0.546 55.632 56.287 -0.181 0.000 0.812 5 K CB 2.669 34.867 32.500 -0.503 0.000 1.301 5 K HN 0.914 nan 8.250 nan 0.000 0.433 6 A N 2.248 125.084 122.820 0.026 0.000 2.572 6 A HA 0.701 5.020 4.320 -0.001 0.000 0.295 6 A C -1.379 176.167 177.584 -0.062 0.000 1.072 6 A CA -0.750 51.057 52.037 -0.384 0.000 0.691 6 A CB 1.008 19.317 19.000 -1.152 0.000 1.291 6 A HN 0.662 nan 8.150 nan 0.000 0.404 7 I N 1.037 121.431 120.570 -0.293 0.000 2.404 7 I HA 0.468 4.638 4.170 -0.001 0.000 0.293 7 I C -1.279 174.627 176.117 -0.351 0.000 0.992 7 I CA -0.326 60.855 61.300 -0.198 0.000 1.149 7 I CB 1.573 39.472 38.000 -0.168 0.000 1.315 7 I HN 0.556 nan 8.210 nan 0.000 0.446 8 F N 6.278 126.133 119.950 -0.158 0.000 2.458 8 F HA 0.558 5.084 4.527 -0.001 0.000 0.336 8 F C 0.027 175.759 175.800 -0.112 0.000 1.114 8 F CA -0.491 57.416 58.000 -0.154 0.000 0.987 8 F CB 1.437 40.299 39.000 -0.231 0.000 1.130 8 F HN 0.145 nan 8.300 nan 0.000 0.458 9 I N 3.807 124.416 120.570 0.066 0.000 2.389 9 I HA 0.360 4.529 4.170 -0.001 0.000 0.288 9 I C -0.811 175.247 176.117 -0.099 0.000 0.999 9 I CA -0.731 60.585 61.300 0.028 0.000 1.129 9 I CB 1.643 39.724 38.000 0.134 0.000 1.288 9 I HN 0.456 nan 8.210 nan 0.000 0.444 10 K N 5.840 126.182 120.400 -0.097 0.000 2.425 10 K HA 0.601 4.920 4.320 -0.001 0.000 0.259 10 K C -1.543 174.979 176.600 -0.129 0.000 0.978 10 K CA -0.464 55.728 56.287 -0.158 0.000 0.883 10 K CB 1.681 34.124 32.500 -0.096 0.000 1.110 10 K HN 0.537 nan 8.250 nan 0.000 0.436 11 C N 2.569 121.749 119.300 -0.200 0.000 2.346 11 C HA 0.771 5.230 4.460 -0.001 0.000 0.326 11 C C 0.631 175.602 174.990 -0.030 0.000 1.224 11 C CA -0.542 58.448 59.018 -0.048 0.000 1.408 11 C CB 0.288 28.087 27.740 0.098 0.000 2.089 11 C HN 1.109 nan 8.230 nan 0.000 0.456 12 G N 4.054 112.855 108.800 0.002 0.000 2.828 12 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.463 12 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.463 12 G C -1.067 173.832 174.900 -0.001 0.000 1.394 12 G CA -0.443 44.666 45.100 0.015 0.000 0.862 12 G HN 0.892 nan 8.290 nan 0.000 0.540 13 N N -1.166 117.545 118.700 0.019 0.000 2.296 13 N HA 0.742 5.481 4.740 -0.001 0.000 0.294 13 N C -0.967 174.574 175.510 0.052 0.000 1.033 13 N CA -0.679 52.386 53.050 0.025 0.000 0.839 13 N CB 1.471 39.977 38.487 0.032 0.000 1.395 13 N HN 0.636 nan 8.380 nan 0.000 0.479 14 L N 1.471 122.726 121.223 0.055 0.000 2.371 14 L HA 0.609 4.949 4.340 -0.001 0.000 0.262 14 L C 1.501 178.433 176.870 0.102 0.000 1.006 14 L CA -0.376 54.517 54.840 0.089 0.000 0.818 14 L CB 1.866 43.974 42.059 0.081 0.000 1.354 14 L HN 0.754 nan 8.230 nan 0.000 0.415 15 G N 0.156 109.040 108.800 0.139 0.000 2.422 15 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.218 15 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.218 15 G C 0.959 175.999 174.900 0.233 0.000 1.146 15 G CA 1.400 46.604 45.100 0.174 0.000 0.769 15 G HN 0.648 nan 8.290 nan 0.000 0.547 16 T N 1.154 115.847 114.554 0.233 0.000 2.857 16 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 16 T C 2.859 177.595 174.700 0.060 0.000 1.048 16 T CA 1.611 63.857 62.100 0.243 0.000 1.139 16 T CB -0.214 68.806 68.868 0.254 0.000 0.874 16 T HN 0.514 nan 8.240 nan 0.000 0.455 17 S N 1.089 116.816 115.700 0.045 0.000 2.436 17 S HA 0.092 4.561 4.470 -0.001 0.000 0.228 17 S C 2.088 176.639 174.600 -0.082 0.000 1.014 17 S CA 0.377 58.566 58.200 -0.017 0.000 0.950 17 S CB -0.487 62.698 63.200 -0.026 0.000 0.784 17 S HN 0.308 nan 8.310 nan 0.000 0.504 18 M N 0.099 119.665 119.600 -0.057 0.000 2.159 18 M HA 0.103 4.582 4.480 -0.001 0.000 0.263 18 M C 1.796 177.998 176.300 -0.164 0.000 1.063 18 M CA 1.412 56.663 55.300 -0.081 0.000 1.110 18 M CB -0.134 32.456 32.600 -0.018 0.000 1.374 18 M HN 0.328 nan 8.290 nan 0.000 0.411 19 M N -0.722 118.738 119.600 -0.234 0.000 2.337 19 M HA 0.067 4.546 4.480 -0.001 0.000 0.256 19 M C 1.834 177.868 176.300 -0.443 0.000 1.075 19 M CA 0.331 55.409 55.300 -0.370 0.000 1.024 19 M CB -0.099 32.147 32.600 -0.589 0.000 1.429 19 M HN 0.399 nan 8.290 nan 0.000 0.497 20 M N 0.375 119.740 119.600 -0.391 0.000 2.080 20 M HA -0.211 4.268 4.480 -0.001 0.000 0.260 20 M C 1.370 177.295 176.300 -0.626 0.000 1.068 20 M CA 2.236 57.313 55.300 -0.372 0.000 1.109 20 M CB -1.315 31.180 32.600 -0.175 0.000 1.342 20 M HN 0.130 nan 8.290 nan 0.000 0.405 21 D N 1.012 120.815 120.400 -0.994 0.000 2.144 21 D HA -0.176 4.463 4.640 -0.001 0.000 0.200 21 D C 1.926 177.823 176.300 -0.670 0.000 0.978 21 D CA 1.546 54.744 54.000 -1.337 0.000 0.833 21 D CB -0.533 39.326 40.800 -1.568 0.000 0.961 21 D HN 0.541 nan 8.370 nan 0.000 0.470 22 M N 0.171 119.502 119.600 -0.449 0.000 2.394 22 M HA 0.047 4.526 4.480 -0.001 0.000 0.264 22 M C 2.321 178.516 176.300 -0.176 0.000 1.073 22 M CA 0.547 55.694 55.300 -0.255 0.000 1.111 22 M CB -0.115 32.357 32.600 -0.212 0.000 1.401 22 M HN -0.035 nan 8.290 nan 0.000 0.448 23 L N 0.116 121.210 121.223 -0.214 0.000 2.450 23 L HA -0.135 4.205 4.340 -0.001 0.000 0.224 23 L C 1.747 178.640 176.870 0.038 0.000 1.149 23 L CA 0.693 55.478 54.840 -0.092 0.000 0.816 23 L CB -0.408 41.575 42.059 -0.127 0.000 0.932 23 L HN 0.383 nan 8.230 nan 0.000 0.449 24 L N -1.515 119.677 121.223 -0.052 0.000 2.616 24 L HA 0.176 4.515 4.340 -0.001 0.000 0.229 24 L C 0.168 176.910 176.870 -0.213 0.000 1.110 24 L CA 0.118 54.928 54.840 -0.051 0.000 0.884 24 L CB 0.238 42.303 42.059 0.010 0.000 1.115 24 L HN 0.039 nan 8.230 nan 0.000 0.481 25 D N 0.214 120.573 120.400 -0.067 0.000 3.220 25 D HA -0.019 4.620 4.640 -0.001 0.000 0.309 25 D C 1.350 177.659 176.300 0.015 0.000 1.276 25 D CA 0.070 54.046 54.000 -0.041 0.000 0.736 25 D CB 0.535 41.365 40.800 0.050 0.000 1.304 25 D HN 0.155 nan 8.370 nan 0.000 0.582 26 E N 0.367 120.608 120.200 0.069 0.000 2.219 26 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 26 E C 0.628 177.248 176.600 0.035 0.000 0.998 26 E CA 0.858 57.291 56.400 0.055 0.000 0.818 26 E CB 0.042 29.796 29.700 0.089 0.000 0.741 26 E HN 0.355 nan 8.360 nan 0.000 0.477 27 R N -0.232 120.292 120.500 0.040 0.000 2.577 27 R HA 0.411 4.750 4.340 -0.001 0.000 0.344 27 R C 0.537 176.844 176.300 0.013 0.000 1.037 27 R CA 0.326 56.441 56.100 0.024 0.000 1.102 27 R CB 0.758 31.074 30.300 0.028 0.000 1.313 27 R HN 0.215 nan 8.270 nan 0.000 0.561 28 A N 2.338 125.163 122.820 0.009 0.000 2.798 28 A HA -0.240 4.079 4.320 -0.001 0.000 0.282 28 A C 0.888 178.470 177.584 -0.004 0.000 1.464 28 A CA 1.684 53.721 52.037 0.000 0.000 0.844 28 A CB -1.561 17.437 19.000 -0.004 0.000 1.006 28 A HN 0.636 nan 8.150 nan 0.000 0.577 29 D N -1.249 119.153 120.400 0.003 0.000 2.369 29 D HA 0.099 4.738 4.640 -0.001 0.000 0.211 29 D C 0.601 176.899 176.300 -0.003 0.000 1.077 29 D CA -0.046 53.955 54.000 0.002 0.000 0.842 29 D CB -0.161 40.646 40.800 0.012 0.000 0.947 29 D HN 0.621 nan 8.370 nan 0.000 0.509 30 R N 0.962 121.453 120.500 -0.016 0.000 2.449 30 R HA 0.143 4.482 4.340 -0.001 0.000 0.296 30 R C 0.528 176.800 176.300 -0.046 0.000 1.047 30 R CA 0.191 56.273 56.100 -0.031 0.000 1.018 30 R CB 0.675 30.935 30.300 -0.067 0.000 0.962 30 R HN 0.210 nan 8.270 nan 0.000 0.428 31 E N 1.208 121.388 120.200 -0.033 0.000 2.474 31 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 31 E C 0.190 176.758 176.600 -0.054 0.000 1.041 31 E CA 0.379 56.755 56.400 -0.040 0.000 0.874 31 E CB 0.356 30.042 29.700 -0.023 0.000 0.914 31 E HN 0.592 nan 8.360 nan 0.000 0.498 32 D N 0.498 120.864 120.400 -0.057 0.000 2.402 32 D HA 0.000 4.639 4.640 -0.001 0.000 0.216 32 D C 0.453 176.695 176.300 -0.098 0.000 1.128 32 D CA -0.066 53.901 54.000 -0.055 0.000 0.833 32 D CB 0.279 41.070 40.800 -0.015 0.000 0.971 32 D HN 0.029 nan 8.370 nan 0.000 0.503 33 V N -3.634 116.172 119.914 -0.180 0.000 3.178 33 V HA 0.789 4.908 4.120 -0.001 0.000 0.302 33 V C -1.559 174.244 176.094 -0.485 0.000 1.262 33 V CA -1.024 61.063 62.300 -0.355 0.000 1.030 33 V CB 2.357 33.919 31.823 -0.435 0.000 1.074 33 V HN 0.065 nan 8.190 nan 0.000 0.438 34 E N 1.080 120.863 120.200 -0.696 0.000 2.381 34 E HA 0.662 5.012 4.350 -0.001 0.000 0.286 34 E C -2.267 174.113 176.600 -0.366 0.000 0.960 34 E CA -0.542 55.590 56.400 -0.447 0.000 0.793 34 E CB 2.233 31.885 29.700 -0.080 0.000 1.225 34 E HN 0.702 nan 8.360 nan 0.000 0.420 35 F N 2.016 122.053 119.950 0.146 0.000 2.588 35 F HA 0.654 5.181 4.527 -0.001 0.000 0.314 35 F C 0.239 175.938 175.800 -0.169 0.000 1.069 35 F CA -1.207 56.836 58.000 0.071 0.000 0.931 35 F CB 1.797 40.850 39.000 0.089 0.000 1.260 35 F HN 0.124 nan 8.300 nan 0.000 0.465 36 R N 1.287 121.711 120.500 -0.128 0.000 2.740 36 R HA 0.767 5.106 4.340 -0.001 0.000 0.282 36 R C -1.539 174.721 176.300 -0.067 0.000 0.969 36 R CA -1.039 54.901 56.100 -0.268 0.000 0.918 36 R CB 2.404 32.346 30.300 -0.596 0.000 1.175 36 R HN 0.447 nan 8.270 nan 0.000 0.464 37 V N 2.663 122.536 119.914 -0.068 0.000 2.531 37 V HA 0.512 4.631 4.120 -0.001 0.000 0.301 37 V C -0.242 175.823 176.094 -0.049 0.000 1.034 37 V CA -0.794 61.490 62.300 -0.026 0.000 0.865 37 V CB 2.005 33.785 31.823 -0.071 0.000 0.995 37 V HN 0.625 nan 8.190 nan 0.000 0.424 38 V N 2.007 121.903 119.914 -0.029 0.000 3.078 38 V HA 1.162 5.281 4.120 -0.001 0.000 0.311 38 V C -0.113 175.972 176.094 -0.015 0.000 1.138 38 V CA 0.077 62.359 62.300 -0.031 0.000 1.007 38 V CB 1.835 33.637 31.823 -0.035 0.000 1.045 38 V HN 1.312 nan 8.190 nan 0.000 0.432 39 G N 0.853 109.646 108.800 -0.012 0.000 2.342 39 G HA2 0.549 4.508 3.960 -0.001 0.000 0.297 39 G HA3 0.549 4.508 3.960 -0.001 0.000 0.297 39 G C -0.226 174.676 174.900 0.003 0.000 1.313 39 G CA 0.226 45.324 45.100 -0.003 0.000 0.830 39 G HN 1.825 nan 8.290 nan 0.000 0.506 40 T N -2.411 112.149 114.554 0.010 0.000 3.296 40 T HA 0.580 4.929 4.350 -0.001 0.000 0.285 40 T C 0.869 175.574 174.700 0.008 0.000 1.014 40 T CA 1.065 63.173 62.100 0.014 0.000 0.920 40 T CB -0.047 68.838 68.868 0.030 0.000 1.143 40 T HN 2.226 nan 8.240 nan 0.000 0.522 41 S N 1.132 116.830 115.700 -0.003 0.000 3.583 41 S HA -0.292 4.177 4.470 -0.001 0.000 0.629 41 S C 1.476 176.076 174.600 0.001 0.000 2.549 41 S CA 1.825 60.023 58.200 -0.005 0.000 3.665 41 S CB -1.410 61.788 63.200 -0.002 0.000 0.265 41 S HN 1.579 nan 8.310 nan 0.000 1.206 42 V N 0.392 120.310 119.914 0.007 0.000 2.970 42 V HA 0.290 4.409 4.120 -0.001 0.000 0.260 42 V C 0.943 177.051 176.094 0.024 0.000 1.100 42 V CA 1.811 64.119 62.300 0.014 0.000 1.122 42 V CB -0.688 31.143 31.823 0.014 0.000 0.721 42 V HN 0.490 nan 8.190 nan 0.000 0.483 43 K N 2.251 122.666 120.400 0.025 0.000 2.297 43 K HA 0.483 4.802 4.320 -0.001 0.000 0.286 43 K C 0.164 176.794 176.600 0.050 0.000 1.053 43 K CA 0.104 56.412 56.287 0.034 0.000 0.940 43 K CB 1.166 33.683 32.500 0.029 0.000 1.019 43 K HN 0.633 nan 8.250 nan 0.000 0.475 44 M N 0.621 120.258 119.600 0.061 0.000 3.181 44 M HA 0.137 4.616 4.480 -0.001 0.000 0.422 44 M C -0.463 175.881 176.300 0.075 0.000 1.481 44 M CA -0.771 54.581 55.300 0.087 0.000 0.783 44 M CB 0.353 33.016 32.600 0.106 0.000 1.437 44 M HN 0.312 nan 8.290 nan 0.000 0.505 45 D N 0.625 121.058 120.400 0.055 0.000 2.360 45 D HA 0.213 4.853 4.640 -0.001 0.000 0.242 45 D C -2.102 174.221 176.300 0.038 0.000 1.184 45 D CA -1.110 52.915 54.000 0.042 0.000 0.930 45 D CB 0.807 41.627 40.800 0.033 0.000 1.161 45 D HN -0.015 nan 8.370 nan 0.000 0.447 46 P HA -0.145 nan 4.420 nan 0.000 0.216 46 P C 0.989 178.301 177.300 0.019 0.000 1.150 46 P CA 1.396 64.507 63.100 0.018 0.000 0.837 46 P CB 0.206 31.912 31.700 0.008 0.000 0.786 47 E N -1.157 119.056 120.200 0.020 0.000 2.051 47 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 47 E C 2.074 178.689 176.600 0.026 0.000 0.991 47 E CA 1.344 57.756 56.400 0.020 0.000 0.799 47 E CB -1.260 28.451 29.700 0.018 0.000 0.748 47 E HN 0.239 nan 8.360 nan 0.000 0.449 48 C N -0.281 119.039 119.300 0.033 0.000 2.457 48 C HA 0.017 4.476 4.460 -0.001 0.000 0.278 48 C C 2.642 177.666 174.990 0.056 0.000 1.309 48 C CA 0.075 59.117 59.018 0.040 0.000 1.735 48 C CB -0.546 27.218 27.740 0.042 0.000 1.992 48 C HN 0.218 nan 8.230 nan 0.000 0.493 49 V N 0.971 120.925 119.914 0.065 0.000 2.379 49 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 49 V C 2.474 178.602 176.094 0.057 0.000 1.044 49 V CA 2.213 64.568 62.300 0.092 0.000 1.036 49 V CB -0.739 31.139 31.823 0.092 0.000 0.664 49 V HN 0.615 nan 8.190 nan 0.000 0.453 50 E N 0.683 120.900 120.200 0.030 0.000 2.049 50 E HA -0.285 4.064 4.350 -0.001 0.000 0.198 50 E C 2.224 178.842 176.600 0.029 0.000 1.007 50 E CA 1.739 58.151 56.400 0.020 0.000 0.809 50 E CB -0.343 29.365 29.700 0.013 0.000 0.749 50 E HN 0.526 nan 8.360 nan 0.000 0.450 51 A N 0.941 123.779 122.820 0.031 0.000 1.948 51 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 51 A C 2.366 179.970 177.584 0.033 0.000 1.177 51 A CA 2.235 54.289 52.037 0.028 0.000 0.636 51 A CB -0.850 18.165 19.000 0.025 0.000 0.815 51 A HN 0.471 nan 8.150 nan 0.000 0.449 52 A N -0.981 121.869 122.820 0.050 0.000 1.898 52 A HA 0.128 4.447 4.320 -0.001 0.000 0.214 52 A C 2.178 179.800 177.584 0.063 0.000 1.183 52 A CA 1.486 53.559 52.037 0.060 0.000 0.622 52 A CB -0.684 18.372 19.000 0.092 0.000 0.824 52 A HN 0.381 nan 8.150 nan 0.000 0.444 53 V N -0.137 119.819 119.914 0.070 0.000 2.453 53 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 53 V C 2.413 178.529 176.094 0.037 0.000 1.048 53 V CA 2.161 64.496 62.300 0.058 0.000 1.049 53 V CB -0.630 31.217 31.823 0.039 0.000 0.672 53 V HN 0.699 nan 8.190 nan 0.000 0.457 54 E N -0.157 120.062 120.200 0.032 0.000 2.038 54 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 54 E C 2.317 178.930 176.600 0.020 0.000 1.000 54 E CA 1.743 58.159 56.400 0.027 0.000 0.803 54 E CB -0.192 29.522 29.700 0.023 0.000 0.750 54 E HN 0.453 nan 8.360 nan 0.000 0.448 55 M N -0.044 119.566 119.600 0.016 0.000 2.088 55 M HA -0.302 4.177 4.480 -0.001 0.000 0.256 55 M C 2.419 178.714 176.300 -0.007 0.000 1.071 55 M CA 1.926 57.229 55.300 0.004 0.000 1.097 55 M CB -0.405 32.196 32.600 0.001 0.000 1.315 55 M HN 0.275 nan 8.290 nan 0.000 0.406 56 A N 0.066 122.882 122.820 -0.008 0.000 1.902 56 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 56 A C 2.033 179.588 177.584 -0.048 0.000 1.181 56 A CA 1.472 53.488 52.037 -0.036 0.000 0.623 56 A CB -0.909 18.076 19.000 -0.024 0.000 0.818 56 A HN 0.503 nan 8.150 nan 0.000 0.443 57 L N -0.498 120.719 121.223 -0.010 0.000 2.056 57 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 57 L C 2.477 179.370 176.870 0.038 0.000 1.078 57 L CA 1.633 56.487 54.840 0.023 0.000 0.749 57 L CB -0.661 41.441 42.059 0.071 0.000 0.901 57 L HN 0.530 nan 8.230 nan 0.000 0.433 58 D N 0.920 121.337 120.400 0.027 0.000 2.116 58 D HA -0.240 4.399 4.640 -0.001 0.000 0.193 58 D C 2.032 178.346 176.300 0.023 0.000 0.998 58 D CA 1.735 55.751 54.000 0.028 0.000 0.836 58 D CB -0.120 40.691 40.800 0.017 0.000 0.951 58 D HN 0.304 nan 8.370 nan 0.000 0.449 59 I N 0.390 120.959 120.570 -0.002 0.000 2.394 59 I HA -0.173 3.996 4.170 -0.001 0.000 0.251 59 I C 2.512 178.651 176.117 0.036 0.000 1.136 59 I CA 0.976 62.273 61.300 -0.006 0.000 1.425 59 I CB -0.313 37.647 38.000 -0.067 0.000 1.079 59 I HN 0.098 nan 8.210 nan 0.000 0.425 60 A N 0.173 122.991 122.820 -0.003 0.000 2.019 60 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 60 A C 2.208 179.855 177.584 0.104 0.000 1.164 60 A CA 1.435 53.452 52.037 -0.033 0.000 0.644 60 A CB -0.498 18.305 19.000 -0.328 0.000 0.805 60 A HN 0.431 nan 8.150 nan 0.000 0.449 61 E N -0.723 119.547 120.200 0.116 0.000 2.058 61 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 61 E C 1.565 178.225 176.600 0.101 0.000 0.997 61 E CA 1.542 58.015 56.400 0.122 0.000 0.801 61 E CB -0.116 29.636 29.700 0.087 0.000 0.746 61 E HN 0.668 nan 8.360 nan 0.000 0.450 62 D N -0.836 119.624 120.400 0.099 0.000 2.216 62 D HA -0.070 4.570 4.640 -0.001 0.000 0.208 62 D C 1.449 177.826 176.300 0.129 0.000 0.960 62 D CA 0.269 54.326 54.000 0.096 0.000 0.861 62 D CB 0.015 40.869 40.800 0.089 0.000 0.985 62 D HN 0.011 nan 8.370 nan 0.000 0.493 63 F N 1.680 121.618 119.950 -0.020 0.000 2.293 63 F HA 0.135 4.661 4.527 -0.001 0.000 0.297 63 F C 0.311 176.093 175.800 -0.031 0.000 1.089 63 F CA 1.004 58.981 58.000 -0.039 0.000 1.377 63 F CB 0.059 39.019 39.000 -0.066 0.000 1.051 63 F HN -0.083 nan 8.300 nan 0.000 0.511 64 E N 0.564 120.763 120.200 -0.001 0.000 2.246 64 E HA -0.184 4.165 4.350 -0.001 0.000 0.211 64 E C -2.369 174.148 176.600 -0.138 0.000 1.278 64 E CA 0.105 56.491 56.400 -0.023 0.000 0.694 64 E CB -1.910 27.754 29.700 -0.060 0.000 1.166 64 E HN 0.276 nan 8.360 nan 0.000 0.370 65 P HA 0.072 nan 4.420 nan 0.000 0.276 65 P C 0.221 177.521 177.300 -0.000 0.000 1.244 65 P CA -0.195 62.827 63.100 -0.130 0.000 0.801 65 P CB 0.778 32.426 31.700 -0.086 0.000 1.006 66 D N 0.527 120.919 120.400 -0.014 0.000 2.234 66 D HA 0.027 4.666 4.640 -0.001 0.000 0.205 66 D C 0.650 177.134 176.300 0.307 0.000 0.962 66 D CA 1.483 55.575 54.000 0.153 0.000 0.855 66 D CB -0.033 40.890 40.800 0.204 0.000 0.951 66 D HN 0.490 nan 8.370 nan 0.000 0.500 67 F N -1.008 118.993 119.950 0.085 0.000 2.693 67 F HA 0.535 5.061 4.527 -0.001 0.000 0.309 67 F C -1.508 174.274 175.800 -0.029 0.000 1.129 67 F CA -1.417 56.625 58.000 0.069 0.000 0.948 67 F CB 0.929 39.976 39.000 0.078 0.000 1.315 67 F HN -0.394 nan 8.300 nan 0.000 0.447 68 I N 2.118 122.759 120.570 0.119 0.000 2.693 68 I HA 0.710 4.879 4.170 -0.001 0.000 0.303 68 I C -1.078 175.085 176.117 0.076 0.000 1.025 68 I CA -1.505 59.765 61.300 -0.050 0.000 1.086 68 I CB 2.137 40.115 38.000 -0.037 0.000 1.268 68 I HN 0.497 nan 8.210 nan 0.000 0.440 69 V N 4.480 124.330 119.914 -0.107 0.000 2.531 69 V HA 0.287 4.406 4.120 -0.001 0.000 0.301 69 V C -1.261 174.888 176.094 0.091 0.000 1.034 69 V CA -0.733 61.569 62.300 0.002 0.000 0.865 69 V CB 1.783 33.459 31.823 -0.245 0.000 0.995 69 V HN 0.539 nan 8.190 nan 0.000 0.424 70 Y N 3.196 123.542 120.300 0.076 0.000 2.331 70 Y HA 0.765 5.315 4.550 -0.001 0.000 0.338 70 Y C 0.370 176.339 175.900 0.116 0.000 0.976 70 Y CA -0.328 57.821 58.100 0.081 0.000 1.137 70 Y CB 1.712 40.214 38.460 0.071 0.000 1.172 70 Y HN 0.714 nan 8.280 nan 0.000 0.478 71 G N 2.905 111.449 108.800 -0.427 0.000 2.590 71 G HA2 0.641 4.600 3.960 -0.001 0.000 0.310 71 G HA3 0.641 4.600 3.960 -0.001 0.000 0.310 71 G C -0.890 173.763 174.900 -0.413 0.000 1.347 71 G CA -0.406 44.554 45.100 -0.233 0.000 0.963 71 G HN 1.131 nan 8.290 nan 0.000 0.494 72 G N 1.574 110.263 108.800 -0.185 0.000 2.328 72 G HA2 0.574 4.533 3.960 -0.001 0.000 0.295 72 G HA3 0.574 4.533 3.960 -0.001 0.000 0.295 72 G C -3.499 171.431 174.900 0.051 0.000 1.413 72 G CA -0.769 44.265 45.100 -0.110 0.000 0.817 72 G HN 0.544 nan 8.290 nan 0.000 0.546 73 P HA 0.214 nan 4.420 nan 0.000 0.271 73 P C 0.151 177.520 177.300 0.115 0.000 1.218 73 P CA -0.036 63.120 63.100 0.093 0.000 0.780 73 P CB 0.493 32.244 31.700 0.085 0.000 0.901 74 N N 2.603 121.359 118.700 0.095 0.000 2.584 74 N HA -0.157 4.583 4.740 -0.001 0.000 0.291 74 N C -1.657 173.903 175.510 0.083 0.000 1.203 74 N CA 0.042 53.136 53.050 0.073 0.000 0.735 74 N CB -0.635 37.883 38.487 0.051 0.000 0.936 74 N HN 0.249 nan 8.380 nan 0.000 0.549 75 P HA -0.041 nan 4.420 nan 0.000 0.229 75 P C 0.761 178.072 177.300 0.019 0.000 1.150 75 P CA 1.515 64.660 63.100 0.075 0.000 0.765 75 P CB 0.113 31.850 31.700 0.062 0.000 0.783 76 A N -0.906 121.918 122.820 0.006 0.000 2.147 76 A HA 0.430 4.749 4.320 -0.001 0.000 0.211 76 A C 1.314 178.888 177.584 -0.016 0.000 1.160 76 A CA 0.299 52.326 52.037 -0.016 0.000 0.781 76 A CB -0.765 18.219 19.000 -0.028 0.000 0.842 76 A HN 0.231 nan 8.150 nan 0.000 0.475 77 A N 0.512 123.331 122.820 -0.001 0.000 2.448 77 A HA 0.446 4.765 4.320 -0.001 0.000 0.239 77 A C -0.987 176.596 177.584 -0.002 0.000 1.080 77 A CA -0.672 51.363 52.037 -0.002 0.000 0.779 77 A CB -0.144 18.868 19.000 0.020 0.000 1.026 77 A HN 0.161 nan 8.150 nan 0.000 0.499 78 P HA -0.163 nan 4.420 nan 0.000 0.215 78 P C 1.626 178.922 177.300 -0.006 0.000 1.157 78 P CA 2.247 65.342 63.100 -0.008 0.000 0.874 78 P CB 0.058 31.756 31.700 -0.003 0.000 0.790 79 G N -0.475 108.331 108.800 0.011 0.000 2.395 79 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.214 79 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.214 79 G C -0.813 174.080 174.900 -0.012 0.000 1.177 79 G CA 0.726 45.836 45.100 0.016 0.000 0.794 79 G HN 0.260 nan 8.290 nan 0.000 0.532 80 P HA -0.031 nan 4.420 nan 0.000 0.216 80 P C 2.173 179.390 177.300 -0.138 0.000 1.150 80 P CA 1.456 64.518 63.100 -0.063 0.000 0.837 80 P CB -0.008 31.748 31.700 0.093 0.000 0.786 81 S N -0.198 115.461 115.700 -0.069 0.000 2.382 81 S HA -0.182 4.287 4.470 -0.001 0.000 0.228 81 S C 1.896 176.446 174.600 -0.085 0.000 1.027 81 S CA 1.531 59.690 58.200 -0.068 0.000 0.991 81 S CB -0.618 62.557 63.200 -0.040 0.000 0.823 81 S HN 0.147 nan 8.310 nan 0.000 0.469 82 K N 2.468 122.819 120.400 -0.082 0.000 2.057 82 K HA 0.069 4.388 4.320 -0.001 0.000 0.207 82 K C 1.951 178.481 176.600 -0.117 0.000 1.049 82 K CA 1.486 57.728 56.287 -0.075 0.000 0.931 82 K CB -0.752 31.719 32.500 -0.049 0.000 0.714 82 K HN 0.223 nan 8.250 nan 0.000 0.440 83 A N 0.811 123.498 122.820 -0.221 0.000 1.930 83 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 83 A C 2.124 179.563 177.584 -0.242 0.000 1.175 83 A CA 1.479 53.320 52.037 -0.326 0.000 0.627 83 A CB -0.429 18.065 19.000 -0.845 0.000 0.815 83 A HN 0.360 nan 8.150 nan 0.000 0.443 84 R N -0.568 119.806 120.500 -0.210 0.000 2.066 84 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 84 R C 2.328 178.597 176.300 -0.052 0.000 1.131 84 R CA 1.427 57.464 56.100 -0.105 0.000 0.955 84 R CB -0.368 29.889 30.300 -0.073 0.000 0.851 84 R HN 0.811 nan 8.270 nan 0.000 0.432 85 E N 1.092 121.260 120.200 -0.053 0.000 2.038 85 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 85 E C 1.979 178.569 176.600 -0.017 0.000 1.000 85 E CA 1.599 57.982 56.400 -0.028 0.000 0.803 85 E CB -0.020 29.662 29.700 -0.030 0.000 0.750 85 E HN 0.268 nan 8.360 nan 0.000 0.448 86 M N 0.290 119.875 119.600 -0.026 0.000 2.132 86 M HA -0.132 4.347 4.480 -0.001 0.000 0.263 86 M C 2.456 178.769 176.300 0.021 0.000 1.065 86 M CA 1.266 56.565 55.300 -0.003 0.000 1.122 86 M CB -0.189 32.407 32.600 -0.007 0.000 1.365 86 M HN 0.177 nan 8.290 nan 0.000 0.411 87 L N -0.201 121.029 121.223 0.012 0.000 2.156 87 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 87 L C 2.861 179.767 176.870 0.060 0.000 1.095 87 L CA 0.709 55.581 54.840 0.054 0.000 0.770 87 L CB -0.844 41.244 42.059 0.048 0.000 0.914 87 L HN 0.297 nan 8.230 nan 0.000 0.439 88 A N 0.002 122.841 122.820 0.033 0.000 1.908 88 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 88 A C 1.764 179.366 177.584 0.030 0.000 1.181 88 A CA 2.119 54.175 52.037 0.032 0.000 0.627 88 A CB -0.459 18.551 19.000 0.017 0.000 0.818 88 A HN 0.320 nan 8.150 nan 0.000 0.445 89 D N -0.530 119.885 120.400 0.025 0.000 2.355 89 D HA 0.072 4.711 4.640 -0.001 0.000 0.218 89 D C 1.179 177.493 176.300 0.024 0.000 1.004 89 D CA 0.783 54.794 54.000 0.019 0.000 0.880 89 D CB 0.028 40.837 40.800 0.014 0.000 0.911 89 D HN 0.451 nan 8.370 nan 0.000 0.528 90 S N 0.089 115.819 115.700 0.050 0.000 2.645 90 S HA 0.072 4.542 4.470 -0.001 0.000 0.266 90 S C 1.305 175.899 174.600 -0.009 0.000 1.258 90 S CA -0.538 57.700 58.200 0.063 0.000 0.990 90 S CB 1.393 64.711 63.200 0.196 0.000 0.967 90 S HN 0.227 nan 8.310 nan 0.000 0.556 91 E N 0.008 120.114 120.200 -0.156 0.000 2.427 91 E HA -0.037 4.313 4.350 -0.001 0.000 0.196 91 E C -0.664 175.806 176.600 -0.218 0.000 1.028 91 E CA 0.280 56.533 56.400 -0.245 0.000 0.864 91 E CB -0.326 29.131 29.700 -0.406 0.000 0.813 91 E HN 0.702 nan 8.360 nan 0.000 0.514 92 Y N 2.388 122.714 120.300 0.043 0.000 2.359 92 Y HA 0.260 4.809 4.550 -0.001 0.000 0.334 92 Y C -1.981 173.966 175.900 0.078 0.000 1.058 92 Y CA -3.020 55.117 58.100 0.061 0.000 1.244 92 Y CB 0.347 38.843 38.460 0.061 0.000 1.187 92 Y HN -0.016 nan 8.280 nan 0.000 0.510 93 P HA 0.176 nan 4.420 nan 0.000 0.264 93 P C -0.977 176.466 177.300 0.239 0.000 1.183 93 P CA 0.224 63.441 63.100 0.195 0.000 0.763 93 P CB 0.643 32.453 31.700 0.184 0.000 0.807 94 A N 2.695 125.624 122.820 0.181 0.000 2.449 94 A HA 0.655 4.974 4.320 -0.001 0.000 0.302 94 A C -1.200 176.482 177.584 0.164 0.000 1.048 94 A CA -0.560 51.590 52.037 0.188 0.000 0.708 94 A CB 1.430 20.527 19.000 0.161 0.000 1.274 94 A HN 0.300 nan 8.150 nan 0.000 0.410 95 V N 3.179 123.215 119.914 0.203 0.000 2.604 95 V HA 0.491 4.611 4.120 -0.001 0.000 0.305 95 V C -0.759 175.483 176.094 0.247 0.000 1.043 95 V CA -0.571 61.844 62.300 0.192 0.000 0.888 95 V CB 1.755 33.702 31.823 0.207 0.000 0.995 95 V HN 0.726 nan 8.190 nan 0.000 0.429 96 I N 5.246 125.964 120.570 0.247 0.000 2.378 96 I HA 0.461 4.630 4.170 -0.001 0.000 0.291 96 I C -0.296 175.984 176.117 0.273 0.000 0.992 96 I CA -0.457 61.015 61.300 0.287 0.000 1.154 96 I CB 1.711 39.864 38.000 0.255 0.000 1.315 96 I HN 0.355 nan 8.210 nan 0.000 0.448 97 I N 5.176 125.904 120.570 0.263 0.000 2.336 97 I HA 0.635 4.804 4.170 -0.001 0.000 0.292 97 I C 0.600 176.826 176.117 0.181 0.000 0.991 97 I CA -0.014 61.418 61.300 0.220 0.000 1.227 97 I CB 1.460 39.590 38.000 0.217 0.000 1.366 97 I HN 0.679 nan 8.210 nan 0.000 0.466 98 G N 5.490 114.386 108.800 0.161 0.000 2.788 98 G HA2 0.569 4.528 3.960 -0.001 0.000 0.293 98 G HA3 0.569 4.528 3.960 -0.001 0.000 0.293 98 G C -1.397 173.569 174.900 0.111 0.000 1.392 98 G CA -0.408 44.772 45.100 0.132 0.000 0.810 98 G HN 0.539 nan 8.290 nan 0.000 0.508 99 D N -1.371 119.084 120.400 0.092 0.000 2.624 99 D HA 0.549 5.188 4.640 -0.001 0.000 0.257 99 D C 1.618 177.954 176.300 0.060 0.000 1.167 99 D CA 0.146 54.195 54.000 0.081 0.000 1.086 99 D CB 0.896 41.748 40.800 0.085 0.000 1.210 99 D HN 0.582 nan 8.370 nan 0.000 0.631 100 A N -0.547 122.305 122.820 0.054 0.000 1.972 100 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 100 A C -0.554 177.042 177.584 0.020 0.000 1.169 100 A CA 1.389 53.447 52.037 0.036 0.000 0.635 100 A CB -1.703 17.320 19.000 0.038 0.000 0.810 100 A HN 0.465 nan 8.150 nan 0.000 0.446 101 P HA -0.037 nan 4.420 nan 0.000 0.228 101 P C 1.481 178.776 177.300 -0.009 0.000 1.151 101 P CA 1.386 64.488 63.100 0.004 0.000 0.770 101 P CB -0.300 31.405 31.700 0.009 0.000 0.786 102 G N -0.362 108.436 108.800 -0.003 0.000 2.509 102 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 102 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 102 G C 1.371 176.221 174.900 -0.083 0.000 1.124 102 G CA 0.186 45.267 45.100 -0.032 0.000 0.776 102 G HN 0.255 nan 8.290 nan 0.000 0.547 103 L N -0.376 120.810 121.223 -0.063 0.000 2.187 103 L HA -0.076 4.263 4.340 -0.001 0.000 0.213 103 L C 2.831 179.654 176.870 -0.077 0.000 1.100 103 L CA 1.062 55.854 54.840 -0.079 0.000 0.765 103 L CB -0.190 41.845 42.059 -0.039 0.000 0.904 103 L HN 0.177 nan 8.230 nan 0.000 0.437 104 K N -0.443 119.922 120.400 -0.058 0.000 2.211 104 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 104 K C 1.333 177.895 176.600 -0.064 0.000 1.047 104 K CA 1.378 57.633 56.287 -0.052 0.000 0.935 104 K CB 0.058 32.532 32.500 -0.043 0.000 0.728 104 K HN 0.363 nan 8.250 nan 0.000 0.452 105 V N -3.015 116.847 119.914 -0.087 0.000 3.159 105 V HA 0.215 4.335 4.120 -0.001 0.000 0.333 105 V C 1.353 177.357 176.094 -0.149 0.000 1.424 105 V CA -0.450 61.795 62.300 -0.091 0.000 1.125 105 V CB 0.425 32.206 31.823 -0.069 0.000 1.075 105 V HN 0.004 nan 8.190 nan 0.000 0.482 106 K N 1.308 121.582 120.400 -0.211 0.000 2.044 106 K HA -0.235 4.084 4.320 -0.001 0.000 0.210 106 K C 1.665 178.156 176.600 -0.180 0.000 1.049 106 K CA 2.567 58.639 56.287 -0.357 0.000 0.927 106 K CB -0.105 32.202 32.500 -0.321 0.000 0.713 106 K HN 0.496 nan 8.250 nan 0.000 0.443 107 D N 0.414 120.760 120.400 -0.089 0.000 2.117 107 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 107 D C 1.734 178.023 176.300 -0.018 0.000 0.987 107 D CA 1.083 55.065 54.000 -0.030 0.000 0.829 107 D CB -0.046 40.741 40.800 -0.021 0.000 0.961 107 D HN 0.351 nan 8.370 nan 0.000 0.460 108 E N -0.209 119.971 120.200 -0.033 0.000 2.085 108 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 108 E C 2.207 178.806 176.600 -0.002 0.000 0.994 108 E CA 0.757 57.145 56.400 -0.018 0.000 0.801 108 E CB -0.040 29.643 29.700 -0.028 0.000 0.743 108 E HN 0.305 nan 8.360 nan 0.000 0.453 109 M N 0.211 119.804 119.600 -0.012 0.000 2.086 109 M HA -0.181 4.299 4.480 -0.001 0.000 0.261 109 M C 2.097 178.459 176.300 0.103 0.000 1.067 109 M CA 1.471 56.795 55.300 0.040 0.000 1.116 109 M CB -0.286 32.327 32.600 0.021 0.000 1.348 109 M HN 0.060 nan 8.290 nan 0.000 0.407 110 E N 0.116 120.392 120.200 0.127 0.000 2.058 110 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 110 E C 2.013 178.652 176.600 0.065 0.000 0.997 110 E CA 1.178 57.652 56.400 0.124 0.000 0.801 110 E CB -0.158 29.621 29.700 0.131 0.000 0.746 110 E HN 0.341 nan 8.360 nan 0.000 0.450 111 E N 1.271 121.497 120.200 0.043 0.000 2.065 111 E HA -0.274 4.075 4.350 -0.001 0.000 0.201 111 E C 1.812 178.428 176.600 0.027 0.000 1.016 111 E CA 1.655 58.071 56.400 0.027 0.000 0.818 111 E CB -0.090 29.619 29.700 0.015 0.000 0.749 111 E HN 0.385 nan 8.360 nan 0.000 0.453 112 Q N -1.056 118.761 119.800 0.029 0.000 2.500 112 Q HA 0.013 4.352 4.340 -0.001 0.000 0.213 112 Q C 1.130 177.153 176.000 0.038 0.000 0.974 112 Q CA 0.618 56.438 55.803 0.028 0.000 0.918 112 Q CB -0.021 28.732 28.738 0.025 0.000 0.980 112 Q HN 0.523 nan 8.270 nan 0.000 0.505 113 G N 0.849 109.677 108.800 0.046 0.000 2.160 113 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.251 113 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.251 113 G C -0.084 174.850 174.900 0.057 0.000 1.008 113 G CA -0.053 45.074 45.100 0.045 0.000 0.724 113 G HN 0.224 nan 8.290 nan 0.000 0.514 114 L N 0.114 121.386 121.223 0.082 0.000 2.379 114 L HA 0.712 5.051 4.340 -0.001 0.000 0.269 114 L C 1.337 178.277 176.870 0.117 0.000 1.084 114 L CA -0.354 54.548 54.840 0.103 0.000 0.802 114 L CB 1.137 43.269 42.059 0.122 0.000 1.175 114 L HN 0.191 nan 8.230 nan 0.000 0.448 115 G N 0.100 108.946 108.800 0.076 0.000 2.502 115 G HA2 0.598 4.557 3.960 -0.001 0.000 0.305 115 G HA3 0.598 4.557 3.960 -0.001 0.000 0.305 115 G C -1.521 173.432 174.900 0.089 0.000 1.190 115 G CA -0.234 44.847 45.100 -0.030 0.000 0.933 115 G HN 0.642 nan 8.290 nan 0.000 0.503 116 Y N -2.379 117.917 120.300 -0.007 0.000 2.624 116 Y HA 0.708 5.257 4.550 -0.001 0.000 0.334 116 Y C -1.154 174.741 175.900 -0.008 0.000 1.155 116 Y CA -1.661 56.450 58.100 0.019 0.000 1.046 116 Y CB 1.359 39.839 38.460 0.032 0.000 1.316 116 Y HN 0.431 nan 8.280 nan 0.000 0.457 117 I N 3.834 124.536 120.570 0.221 0.000 2.468 117 I HA 0.381 4.551 4.170 -0.001 0.000 0.285 117 I C -1.320 174.920 176.117 0.206 0.000 1.039 117 I CA -0.694 60.699 61.300 0.155 0.000 1.074 117 I CB 1.877 39.914 38.000 0.063 0.000 1.228 117 I HN 0.517 nan 8.210 nan 0.000 0.436 118 L N 6.796 128.144 121.223 0.208 0.000 2.305 118 L HA 0.542 4.881 4.340 -0.001 0.000 0.284 118 L C -0.499 176.438 176.870 0.113 0.000 1.013 118 L CA -0.955 53.971 54.840 0.144 0.000 0.819 118 L CB 1.934 44.056 42.059 0.105 0.000 1.227 118 L HN 0.279 nan 8.230 nan 0.000 0.417 119 V N 3.952 123.929 119.914 0.105 0.000 2.294 119 V HA 0.190 4.309 4.120 -0.001 0.000 0.272 119 V C 0.937 177.074 176.094 0.072 0.000 1.027 119 V CA -0.568 61.785 62.300 0.090 0.000 0.823 119 V CB 0.887 32.775 31.823 0.108 0.000 1.030 119 V HN 0.738 nan 8.190 nan 0.000 0.457 120 K N 4.455 124.890 120.400 0.057 0.000 2.097 120 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 120 K C -0.769 175.857 176.600 0.045 0.000 1.050 120 K CA 1.241 57.557 56.287 0.048 0.000 0.938 120 K CB -0.640 31.883 32.500 0.040 0.000 0.718 120 K HN 0.534 nan 8.250 nan 0.000 0.442 121 P HA -0.061 nan 4.420 nan 0.000 0.242 121 P C -0.398 176.920 177.300 0.029 0.000 1.197 121 P CA 0.661 63.774 63.100 0.021 0.000 0.765 121 P CB 0.006 31.703 31.700 -0.006 0.000 0.936 122 D N 0.916 121.348 120.400 0.053 0.000 2.508 122 D HA 0.260 4.899 4.640 -0.001 0.000 0.224 122 D C -0.100 176.264 176.300 0.107 0.000 1.171 122 D CA -0.045 54.002 54.000 0.079 0.000 1.006 122 D CB -0.182 40.677 40.800 0.099 0.000 1.073 122 D HN 0.020 nan 8.370 nan 0.000 0.513 123 A N 3.568 126.466 122.820 0.130 0.000 2.316 123 A HA 0.370 4.689 4.320 -0.001 0.000 0.284 123 A C 0.582 178.279 177.584 0.187 0.000 1.115 123 A CA -0.621 51.508 52.037 0.152 0.000 0.812 123 A CB 0.668 19.759 19.000 0.153 0.000 1.064 123 A HN 0.626 nan 8.150 nan 0.000 0.489 124 M N 1.992 121.661 119.600 0.115 0.000 2.251 124 M HA 0.200 4.679 4.480 -0.001 0.000 0.343 124 M C -0.184 176.074 176.300 -0.070 0.000 1.245 124 M CA -0.269 55.060 55.300 0.049 0.000 1.061 124 M CB 0.020 32.664 32.600 0.073 0.000 1.723 124 M HN 0.671 nan 8.290 nan 0.000 0.449 125 L N 3.783 124.830 121.223 -0.293 0.000 2.488 125 L HA 0.741 5.080 4.340 -0.001 0.000 0.249 125 L C 0.443 177.242 176.870 -0.119 0.000 1.151 125 L CA -0.480 54.004 54.840 -0.593 0.000 0.806 125 L CB -0.341 41.044 42.059 -1.124 0.000 1.261 125 L HN 0.657 nan 8.230 nan 0.000 0.484 126 G N -0.270 108.655 108.800 0.209 0.000 2.977 126 G HA2 0.517 4.476 3.960 -0.001 0.000 0.306 126 G HA3 0.517 4.476 3.960 -0.001 0.000 0.306 126 G C 0.065 175.009 174.900 0.074 0.000 0.885 126 G CA -0.008 45.168 45.100 0.127 0.000 1.649 126 G HN 1.004 nan 8.290 nan 0.000 0.514 127 A N 3.697 126.489 122.820 -0.046 0.000 3.091 127 A HA 0.498 4.817 4.320 -0.001 0.000 0.264 127 A C 0.659 178.187 177.584 -0.093 0.000 1.673 127 A CA -0.379 51.621 52.037 -0.061 0.000 1.362 127 A CB -0.045 18.898 19.000 -0.096 0.000 1.137 127 A HN 0.424 nan 8.150 nan 0.000 0.617 128 R N 0.316 120.806 120.500 -0.018 0.000 2.562 128 R HA 0.325 4.664 4.340 -0.001 0.000 0.298 128 R C 0.949 177.284 176.300 0.059 0.000 0.961 128 R CA -0.713 55.381 56.100 -0.010 0.000 0.881 128 R CB 1.313 31.640 30.300 0.045 0.000 1.159 128 R HN 0.753 nan 8.270 nan 0.000 0.450 129 R N 1.481 122.007 120.500 0.043 0.000 2.105 129 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 129 R C 0.513 176.849 176.300 0.061 0.000 1.135 129 R CA 1.916 58.039 56.100 0.037 0.000 0.967 129 R CB 0.267 30.585 30.300 0.029 0.000 0.861 129 R HN 0.545 nan 8.270 nan 0.000 0.442 130 E N -1.140 119.129 120.200 0.115 0.000 2.401 130 E HA -0.152 4.197 4.350 -0.001 0.000 0.199 130 E C 0.855 177.545 176.600 0.151 0.000 1.023 130 E CA 1.063 57.531 56.400 0.114 0.000 0.859 130 E CB 0.012 29.785 29.700 0.121 0.000 0.780 130 E HN 0.395 nan 8.360 nan 0.000 0.523 131 F N -0.971 118.963 119.950 -0.027 0.000 2.455 131 F HA 0.274 4.802 4.527 0.003 0.000 0.278 131 F C -0.093 175.655 175.800 -0.087 0.000 0.887 131 F CA -0.500 57.457 58.000 -0.070 0.000 1.104 131 F CB 0.496 39.432 39.000 -0.107 0.000 0.949 131 F HN -0.103 nan 8.300 nan 0.000 0.750 132 L N 3.638 124.759 121.223 -0.170 0.000 2.302 132 L HA 0.298 4.637 4.340 -0.001 0.000 0.285 132 L C -0.475 176.303 176.870 -0.153 0.000 1.090 132 L CA -0.222 54.473 54.840 -0.242 0.000 0.866 132 L CB -0.670 41.354 42.059 -0.060 0.000 1.244 132 L HN 0.320 nan 8.230 nan 0.000 0.435 133 D N 3.806 124.094 120.400 -0.187 0.000 2.494 133 D HA 0.451 5.090 4.640 -0.001 0.000 0.259 133 D C -2.269 173.982 176.300 -0.082 0.000 1.109 133 D CA -2.106 51.831 54.000 -0.105 0.000 1.040 133 D CB 0.514 41.257 40.800 -0.095 0.000 1.175 133 D HN 0.105 nan 8.370 nan 0.000 0.584 134 P HA -0.102 nan 4.420 nan 0.000 0.216 134 P C 1.676 178.961 177.300 -0.024 0.000 1.150 134 P CA 0.870 63.953 63.100 -0.028 0.000 0.837 134 P CB 0.234 31.922 31.700 -0.020 0.000 0.786 135 V N -0.030 119.861 119.914 -0.038 0.000 2.270 135 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 135 V C 2.537 178.616 176.094 -0.026 0.000 1.043 135 V CA 2.101 64.385 62.300 -0.028 0.000 1.014 135 V CB -1.104 30.698 31.823 -0.035 0.000 0.645 135 V HN 0.114 nan 8.190 nan 0.000 0.447 136 E N 0.045 120.194 120.200 -0.084 0.000 2.118 136 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 136 E C 2.153 178.781 176.600 0.047 0.000 0.992 136 E CA 1.870 58.213 56.400 -0.095 0.000 0.804 136 E CB -0.396 29.065 29.700 -0.398 0.000 0.741 136 E HN 0.541 nan 8.360 nan 0.000 0.458 137 M N -0.602 119.012 119.600 0.023 0.000 2.159 137 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 137 M C 1.994 178.369 176.300 0.125 0.000 1.063 137 M CA 1.970 57.321 55.300 0.086 0.000 1.110 137 M CB -0.089 32.531 32.600 0.033 0.000 1.374 137 M HN 0.220 nan 8.290 nan 0.000 0.411 138 A N 0.474 123.340 122.820 0.076 0.000 1.930 138 A HA -0.022 4.297 4.320 -0.001 0.000 0.215 138 A C 1.934 179.566 177.584 0.080 0.000 1.176 138 A CA 1.022 53.101 52.037 0.070 0.000 0.632 138 A CB -0.758 18.264 19.000 0.036 0.000 0.819 138 A HN 0.595 nan 8.150 nan 0.000 0.445 139 I N -1.778 118.843 120.570 0.086 0.000 2.226 139 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 139 I C 2.433 178.614 176.117 0.107 0.000 1.100 139 I CA 1.713 63.065 61.300 0.086 0.000 1.374 139 I CB -0.382 37.674 38.000 0.093 0.000 1.057 139 I HN 0.552 nan 8.210 nan 0.000 0.413 140 Y N 1.995 122.319 120.300 0.039 0.000 2.097 140 Y HA -0.301 4.247 4.550 -0.003 0.000 0.282 140 Y C 2.461 178.344 175.900 -0.028 0.000 1.152 140 Y CA 1.838 59.917 58.100 -0.035 0.000 1.136 140 Y CB -0.360 38.031 38.460 -0.115 0.000 0.975 140 Y HN 0.160 nan 8.280 nan 0.000 0.498 141 N N 0.299 119.077 118.700 0.129 0.000 2.223 141 N HA -0.182 4.557 4.740 -0.001 0.000 0.185 141 N C 1.904 177.398 175.510 -0.027 0.000 1.016 141 N CA 1.111 54.192 53.050 0.053 0.000 0.863 141 N CB -0.343 38.214 38.487 0.116 0.000 0.983 141 N HN 0.536 nan 8.380 nan 0.000 0.429 142 A N 1.533 124.345 122.820 -0.013 0.000 1.877 142 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 142 A C 1.892 179.440 177.584 -0.060 0.000 1.186 142 A CA 1.534 53.561 52.037 -0.017 0.000 0.620 142 A CB -0.396 18.606 19.000 0.003 0.000 0.822 142 A HN 0.136 nan 8.150 nan 0.000 0.443 143 D N -0.506 119.824 120.400 -0.116 0.000 2.097 143 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 143 D C 1.899 178.076 176.300 -0.204 0.000 0.989 143 D CA 1.349 55.257 54.000 -0.152 0.000 0.827 143 D CB -0.453 40.240 40.800 -0.178 0.000 0.966 143 D HN 0.310 nan 8.370 nan 0.000 0.456 144 L N 0.726 121.755 121.223 -0.323 0.000 2.012 144 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 144 L C 2.316 179.094 176.870 -0.153 0.000 1.073 144 L CA 1.585 56.252 54.840 -0.288 0.000 0.748 144 L CB -0.662 41.178 42.059 -0.366 0.000 0.891 144 L HN 0.013 nan 8.230 nan 0.000 0.431 145 M N -1.061 118.499 119.600 -0.066 0.000 2.108 145 M HA -0.280 4.199 4.480 -0.001 0.000 0.261 145 M C 2.246 178.520 176.300 -0.044 0.000 1.066 145 M CA 2.030 57.347 55.300 0.029 0.000 1.107 145 M CB -0.158 32.511 32.600 0.115 0.000 1.356 145 M HN 0.210 nan 8.290 nan 0.000 0.406 146 K N 0.110 120.478 120.400 -0.052 0.000 2.032 146 K HA -0.107 4.213 4.320 -0.001 0.000 0.209 146 K C 1.514 178.057 176.600 -0.095 0.000 1.048 146 K CA 1.981 58.238 56.287 -0.050 0.000 0.927 146 K CB -0.946 31.530 32.500 -0.040 0.000 0.712 146 K HN 0.326 nan 8.250 nan 0.000 0.441 147 V N 1.105 120.943 119.914 -0.127 0.000 2.255 147 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 147 V C 2.374 178.336 176.094 -0.220 0.000 1.051 147 V CA 2.112 64.329 62.300 -0.139 0.000 1.018 147 V CB -0.461 31.280 31.823 -0.137 0.000 0.641 147 V HN 0.291 nan 8.190 nan 0.000 0.445 148 L N -0.385 120.609 121.223 -0.382 0.000 2.141 148 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 148 L C 2.603 178.941 176.870 -0.887 0.000 1.094 148 L CA 1.235 55.661 54.840 -0.689 0.000 0.763 148 L CB -0.719 40.701 42.059 -1.066 0.000 0.908 148 L HN 0.368 nan 8.230 nan 0.000 0.437 149 A N 0.142 122.573 122.820 -0.648 0.000 1.843 149 A HA -0.029 4.291 4.320 -0.001 0.000 0.213 149 A C 2.504 180.055 177.584 -0.055 0.000 1.202 149 A CA 1.368 53.284 52.037 -0.202 0.000 0.607 149 A CB -0.741 18.310 19.000 0.085 0.000 0.847 149 A HN 0.321 nan 8.150 nan 0.000 0.445 150 A N -0.257 122.548 122.820 -0.026 0.000 1.969 150 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 150 A C 2.291 179.965 177.584 0.151 0.000 1.169 150 A CA 2.268 54.342 52.037 0.061 0.000 0.635 150 A CB -1.274 17.756 19.000 0.050 0.000 0.810 150 A HN 0.756 nan 8.150 nan 0.000 0.445 151 T N -4.216 110.391 114.554 0.088 0.000 3.072 151 T HA 0.332 4.682 4.350 -0.001 0.000 0.266 151 T C 1.487 176.282 174.700 0.158 0.000 1.127 151 T CA 1.219 63.435 62.100 0.193 0.000 1.107 151 T CB -0.147 68.757 68.868 0.059 0.000 0.910 151 T HN 1.668 nan 8.240 nan 0.000 0.513 152 G N 0.130 108.942 108.800 0.021 0.000 2.175 152 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.244 152 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.244 152 G C 0.877 175.769 174.900 -0.013 0.000 0.982 152 G CA 0.156 45.234 45.100 -0.038 0.000 0.641 152 G HN 0.494 nan 8.290 nan 0.000 0.527 153 V N 0.225 120.109 119.914 -0.049 0.000 2.392 153 V HA -0.133 3.986 4.120 -0.001 0.000 0.249 153 V C 2.392 178.543 176.094 0.094 0.000 1.059 153 V CA 2.499 64.782 62.300 -0.029 0.000 1.051 153 V CB -0.651 31.102 31.823 -0.117 0.000 0.658 153 V HN 0.537 nan 8.190 nan 0.000 0.455 154 F N -0.473 119.496 119.950 0.032 0.000 2.293 154 F HA -0.132 4.395 4.527 0.000 0.000 0.300 154 F C 2.685 178.509 175.800 0.040 0.000 1.086 154 F CA 1.005 59.029 58.000 0.040 0.000 1.375 154 F CB -0.115 38.905 39.000 0.033 0.000 1.045 154 F HN 0.004 nan 8.300 nan 0.000 0.516 155 R N 0.390 121.007 120.500 0.194 0.000 2.115 155 R HA -0.118 4.222 4.340 -0.001 0.000 0.230 155 R C 1.992 178.343 176.300 0.084 0.000 1.111 155 R CA 0.986 57.149 56.100 0.105 0.000 0.976 155 R CB -0.222 30.094 30.300 0.027 0.000 0.870 155 R HN 0.119 nan 8.270 nan 0.000 0.445 156 V N 0.042 120.003 119.914 0.079 0.000 2.295 156 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 156 V C 2.328 178.461 176.094 0.064 0.000 1.049 156 V CA 1.621 63.952 62.300 0.052 0.000 1.024 156 V CB -0.340 31.508 31.823 0.041 0.000 0.648 156 V HN 0.145 nan 8.190 nan 0.000 0.447 157 V N -0.023 119.969 119.914 0.130 0.000 2.295 157 V HA -0.356 3.764 4.120 -0.001 0.000 0.246 157 V C 2.484 178.703 176.094 0.208 0.000 1.049 157 V CA 2.430 64.826 62.300 0.159 0.000 1.024 157 V CB -0.840 31.139 31.823 0.261 0.000 0.648 157 V HN 0.639 nan 8.190 nan 0.000 0.447 158 Q N 0.207 120.131 119.800 0.206 0.000 2.062 158 Q HA -0.324 4.015 4.340 -0.001 0.000 0.209 158 Q C 2.239 178.354 176.000 0.191 0.000 0.996 158 Q CA 2.565 58.499 55.803 0.218 0.000 0.859 158 Q CB -0.180 28.660 28.738 0.171 0.000 0.920 158 Q HN 0.742 nan 8.270 nan 0.000 0.415 159 E N -0.332 119.931 120.200 0.105 0.000 2.150 159 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 159 E C 1.889 178.501 176.600 0.020 0.000 0.985 159 E CA 0.744 57.181 56.400 0.061 0.000 0.814 159 E CB -0.092 29.620 29.700 0.020 0.000 0.752 159 E HN 0.506 nan 8.360 nan 0.000 0.466 160 A N 0.577 123.372 122.820 -0.042 0.000 1.858 160 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 160 A C 1.896 179.359 177.584 -0.202 0.000 1.190 160 A CA 1.240 53.164 52.037 -0.188 0.000 0.617 160 A CB -0.814 17.980 19.000 -0.343 0.000 0.827 160 A HN 0.234 nan 8.150 nan 0.000 0.443 161 F N 0.090 120.048 119.950 0.012 0.000 2.206 161 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 161 F C 2.122 177.960 175.800 0.063 0.000 1.090 161 F CA 1.074 59.082 58.000 0.013 0.000 1.323 161 F CB -0.080 38.987 39.000 0.111 0.000 1.028 161 F HN 0.184 nan 8.300 nan 0.000 0.492 162 D N 0.391 120.955 120.400 0.273 0.000 2.117 162 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 162 D C 2.021 178.401 176.300 0.133 0.000 0.987 162 D CA 1.216 55.353 54.000 0.228 0.000 0.829 162 D CB -0.339 40.603 40.800 0.236 0.000 0.961 162 D HN 0.389 nan 8.370 nan 0.000 0.460 163 E N -0.111 120.127 120.200 0.063 0.000 2.077 163 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 163 E C 2.029 178.625 176.600 -0.007 0.000 0.989 163 E CA 0.304 56.712 56.400 0.012 0.000 0.800 163 E CB -0.033 29.648 29.700 -0.033 0.000 0.746 163 E HN 0.105 nan 8.360 nan 0.000 0.452 164 L N 1.011 122.206 121.223 -0.045 0.000 2.093 164 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 164 L C 2.000 178.867 176.870 -0.004 0.000 1.085 164 L CA 1.381 56.149 54.840 -0.119 0.000 0.755 164 L CB -0.204 41.650 42.059 -0.341 0.000 0.904 164 L HN 0.112 nan 8.230 nan 0.000 0.435 165 I N -0.859 119.786 120.570 0.125 0.000 2.315 165 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 165 I C 2.277 178.485 176.117 0.152 0.000 1.117 165 I CA 0.751 62.197 61.300 0.243 0.000 1.404 165 I CB -0.292 37.894 38.000 0.309 0.000 1.071 165 I HN 0.252 nan 8.210 nan 0.000 0.419 166 E N 1.217 121.480 120.200 0.106 0.000 2.106 166 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 166 E C 2.088 178.722 176.600 0.056 0.000 0.984 166 E CA 1.020 57.464 56.400 0.074 0.000 0.806 166 E CB -0.153 29.582 29.700 0.059 0.000 0.750 166 E HN 0.523 nan 8.360 nan 0.000 0.458 167 K N 0.630 121.057 120.400 0.044 0.000 2.097 167 K HA -0.008 4.312 4.320 -0.001 0.000 0.205 167 K C 2.153 178.784 176.600 0.052 0.000 1.050 167 K CA 1.037 57.343 56.287 0.032 0.000 0.938 167 K CB -0.125 32.379 32.500 0.007 0.000 0.718 167 K HN 0.014 nan 8.250 nan 0.000 0.442 168 A N 2.103 124.976 122.820 0.087 0.000 2.019 168 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 168 A C 1.850 179.481 177.584 0.078 0.000 1.164 168 A CA 1.373 53.479 52.037 0.115 0.000 0.644 168 A CB -0.260 18.866 19.000 0.211 0.000 0.805 168 A HN 0.221 nan 8.150 nan 0.000 0.449 169 K N -0.053 120.388 120.400 0.068 0.000 2.365 169 K HA -0.044 4.276 4.320 -0.001 0.000 0.199 169 K C 0.333 176.951 176.600 0.029 0.000 1.045 169 K CA 0.957 57.270 56.287 0.043 0.000 0.962 169 K CB 0.144 32.669 32.500 0.043 0.000 0.759 169 K HN 0.391 nan 8.250 nan 0.000 0.469 170 E N 1.018 121.236 120.200 0.030 0.000 2.370 170 E HA -0.008 4.342 4.350 -0.001 0.000 0.194 170 E C -0.762 175.850 176.600 0.021 0.000 1.057 170 E CA -0.087 56.325 56.400 0.021 0.000 1.011 170 E CB -0.533 29.177 29.700 0.017 0.000 1.132 170 E HN 0.076 nan 8.360 nan 0.000 0.450 171 D N 2.337 122.754 120.400 0.028 0.000 3.350 171 D HA -0.233 4.406 4.640 -0.001 0.000 0.192 171 D C -0.984 175.332 176.300 0.026 0.000 1.258 171 D CA 1.051 55.069 54.000 0.030 0.000 0.762 171 D CB -0.593 40.218 40.800 0.019 0.000 0.888 171 D HN 0.260 nan 8.370 nan 0.000 0.415 172 E N 1.586 121.805 120.200 0.031 0.000 2.656 172 E HA 0.175 4.524 4.350 -0.001 0.000 0.395 172 E C -0.498 176.119 176.600 0.028 0.000 1.028 172 E CA -0.304 56.112 56.400 0.026 0.000 0.728 172 E CB 0.485 30.194 29.700 0.014 0.000 1.577 172 E HN 0.272 nan 8.360 nan 0.000 0.384 173 I N 2.935 123.532 120.570 0.044 0.000 2.308 173 I HA 0.122 4.291 4.170 -0.001 0.000 0.293 173 I C 0.666 176.798 176.117 0.026 0.000 1.078 173 I CA -0.086 61.236 61.300 0.036 0.000 1.292 173 I CB 0.470 38.510 38.000 0.067 0.000 1.423 173 I HN 0.344 nan 8.210 nan 0.000 0.493 174 S N 3.918 119.622 115.700 0.007 0.000 2.672 174 S HA 0.274 4.743 4.470 -0.001 0.000 0.276 174 S C 0.828 175.424 174.600 -0.007 0.000 1.207 174 S CA -0.639 57.562 58.200 0.002 0.000 1.002 174 S CB 1.644 64.842 63.200 -0.003 0.000 0.998 174 S HN 0.627 nan 8.310 nan 0.000 0.542 175 E N 0.584 120.782 120.200 -0.004 0.000 2.333 175 E HA -0.107 4.243 4.350 -0.001 0.000 0.198 175 E C 1.208 177.792 176.600 -0.027 0.000 1.007 175 E CA 0.630 57.024 56.400 -0.010 0.000 0.845 175 E CB -0.166 29.535 29.700 0.001 0.000 0.766 175 E HN 0.535 nan 8.360 nan 0.000 0.507 176 N N 1.111 119.796 118.700 -0.025 0.000 2.381 176 N HA -0.117 4.623 4.740 -0.001 0.000 0.182 176 N C 0.791 176.271 175.510 -0.050 0.000 1.025 176 N CA 0.907 53.937 53.050 -0.033 0.000 0.888 176 N CB 0.038 38.510 38.487 -0.024 0.000 0.965 176 N HN 0.216 nan 8.380 nan 0.000 0.438 177 D N 0.245 120.614 120.400 -0.052 0.000 2.333 177 D HA 0.064 4.704 4.640 -0.001 0.000 0.208 177 D C 0.634 176.867 176.300 -0.111 0.000 0.984 177 D CA 0.050 54.007 54.000 -0.071 0.000 0.873 177 D CB 0.523 41.290 40.800 -0.056 0.000 0.935 177 D HN 0.208 nan 8.370 nan 0.000 0.521 178 L N 3.173 124.330 121.223 -0.109 0.000 2.416 178 L HA 0.163 4.502 4.340 -0.001 0.000 0.272 178 L C -1.931 174.814 176.870 -0.208 0.000 1.161 178 L CA -1.527 53.225 54.840 -0.148 0.000 0.845 178 L CB 0.278 42.279 42.059 -0.097 0.000 1.119 178 L HN -0.201 nan 8.230 nan 0.000 0.464 179 P HA 0.092 nan 4.420 nan 0.000 0.269 179 P C -1.213 175.823 177.300 -0.439 0.000 1.209 179 P CA -0.223 62.683 63.100 -0.322 0.000 0.776 179 P CB 0.610 32.078 31.700 -0.386 0.000 0.876 180 K N 2.623 122.732 120.400 -0.485 0.000 2.756 180 K HA 0.455 4.774 4.320 -0.001 0.000 0.218 180 K C -0.833 175.499 176.600 -0.447 0.000 1.057 180 K CA -0.146 55.624 56.287 -0.862 0.000 1.056 180 K CB 0.789 32.891 32.500 -0.663 0.000 1.235 180 K HN 0.382 nan 8.250 nan 0.000 0.547 181 L N 2.179 123.224 121.223 -0.296 0.000 2.386 181 L HA 0.614 4.953 4.340 -0.001 0.000 0.271 181 L C -0.762 176.179 176.870 0.118 0.000 0.993 181 L CA -1.400 53.409 54.840 -0.051 0.000 0.819 181 L CB 2.261 44.278 42.059 -0.069 0.000 1.294 181 L HN 0.108 nan 8.230 nan 0.000 0.414 182 V N 4.394 124.375 119.914 0.110 0.000 2.407 182 V HA 0.456 4.576 4.120 -0.001 0.000 0.291 182 V C -0.025 176.110 176.094 0.069 0.000 1.018 182 V CA -0.323 62.047 62.300 0.117 0.000 0.842 182 V CB 2.030 33.921 31.823 0.114 0.000 0.996 182 V HN 0.496 nan 8.190 nan 0.000 0.426 183 I N 5.898 126.508 120.570 0.066 0.000 2.336 183 I HA 0.612 4.781 4.170 -0.001 0.000 0.292 183 I C -0.457 175.686 176.117 0.042 0.000 0.991 183 I CA -0.116 61.214 61.300 0.049 0.000 1.227 183 I CB 1.712 39.744 38.000 0.054 0.000 1.366 183 I HN 0.818 nan 8.210 nan 0.000 0.466 184 D N 4.807 125.226 120.400 0.032 0.000 2.838 184 D HA 0.175 4.815 4.640 -0.001 0.000 0.334 184 D C 0.647 176.960 176.300 0.022 0.000 1.315 184 D CA -0.816 53.200 54.000 0.026 0.000 0.917 184 D CB 0.677 41.492 40.800 0.026 0.000 1.435 184 D HN 0.244 nan 8.370 nan 0.000 0.517 185 R N -0.293 120.217 120.500 0.017 0.000 2.096 185 R HA -0.166 4.173 4.340 -0.001 0.000 0.240 185 R C 0.848 177.160 176.300 0.019 0.000 1.139 185 R CA 1.745 57.854 56.100 0.015 0.000 0.952 185 R CB -0.624 29.682 30.300 0.009 0.000 0.854 185 R HN 0.435 nan 8.270 nan 0.000 0.436 186 N N 0.021 118.731 118.700 0.017 0.000 2.453 186 N HA -0.082 4.658 4.740 -0.001 0.000 0.183 186 N C 1.390 176.913 175.510 0.021 0.000 1.041 186 N CA 1.462 54.522 53.050 0.017 0.000 0.900 186 N CB -0.392 38.103 38.487 0.013 0.000 0.961 186 N HN 0.305 nan 8.380 nan 0.000 0.443 187 T N 1.508 116.076 114.554 0.024 0.000 2.778 187 T HA -0.080 4.269 4.350 -0.001 0.000 0.269 187 T C 1.968 176.686 174.700 0.029 0.000 1.050 187 T CA 0.697 62.812 62.100 0.024 0.000 1.137 187 T CB -0.226 68.656 68.868 0.024 0.000 0.860 187 T HN 0.247 nan 8.240 nan 0.000 0.468 188 L N 0.434 121.683 121.223 0.044 0.000 2.187 188 L HA -0.033 4.307 4.340 -0.001 0.000 0.213 188 L C 2.285 179.190 176.870 0.058 0.000 1.100 188 L CA 0.930 55.812 54.840 0.071 0.000 0.765 188 L CB -0.811 41.315 42.059 0.113 0.000 0.904 188 L HN 0.292 nan 8.230 nan 0.000 0.437 189 L N -0.405 120.839 121.223 0.035 0.000 2.362 189 L HA -0.142 4.198 4.340 -0.001 0.000 0.219 189 L C 1.681 178.561 176.870 0.017 0.000 1.134 189 L CA 1.011 55.864 54.840 0.023 0.000 0.807 189 L CB -0.253 41.813 42.059 0.012 0.000 0.927 189 L HN 0.339 nan 8.230 nan 0.000 0.447 190 E N -0.894 119.315 120.200 0.015 0.000 2.526 190 E HA 0.130 4.479 4.350 -0.001 0.000 0.208 190 E C 0.155 176.756 176.600 0.002 0.000 0.997 190 E CA -0.244 56.159 56.400 0.006 0.000 0.961 190 E CB 0.629 30.331 29.700 0.003 0.000 1.030 190 E HN 0.282 nan 8.360 nan 0.000 0.483 191 R N 0.861 121.365 120.500 0.006 0.000 2.674 191 R HA 0.300 4.639 4.340 -0.001 0.000 0.266 191 R C 0.336 176.630 176.300 -0.010 0.000 1.016 191 R CA -0.346 55.749 56.100 -0.009 0.000 1.062 191 R CB 0.656 30.944 30.300 -0.019 0.000 1.142 191 R HN 0.020 nan 8.270 nan 0.000 0.517 192 E N 1.219 121.399 120.200 -0.034 0.000 2.651 192 E HA 0.014 4.363 4.350 -0.001 0.000 0.213 192 E C 0.551 177.099 176.600 -0.087 0.000 1.028 192 E CA -0.094 56.286 56.400 -0.033 0.000 1.183 192 E CB 0.814 30.497 29.700 -0.028 0.000 1.188 192 E HN 0.558 nan 8.360 nan 0.000 0.444 193 E N 0.318 120.422 120.200 -0.161 0.000 2.051 193 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 193 E C -0.272 176.011 176.600 -0.529 0.000 0.991 193 E CA 1.074 57.229 56.400 -0.409 0.000 0.799 193 E CB 0.150 29.488 29.700 -0.604 0.000 0.748 193 E HN 0.027 nan 8.360 nan 0.000 0.449 194 F N 0.497 120.447 119.950 -0.000 0.000 2.436 194 F HA 0.303 4.830 4.527 0.001 0.000 0.340 194 F C 1.265 177.066 175.800 0.001 0.000 1.113 194 F CA -0.622 57.380 58.000 0.003 0.000 1.022 194 F CB 1.609 40.609 39.000 0.000 0.000 1.128 194 F HN -0.017 nan 8.300 nan 0.000 0.466 195 E N 2.126 122.432 120.200 0.176 0.000 2.158 195 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 195 E C 0.181 176.847 176.600 0.110 0.000 0.982 195 E CA 0.539 57.004 56.400 0.108 0.000 0.823 195 E CB 0.141 29.890 29.700 0.082 0.000 0.766 195 E HN 0.651 nan 8.360 nan 0.000 0.468 196 N N 0.372 119.158 118.700 0.144 0.000 2.426 196 N HA 0.098 4.837 4.740 -0.001 0.000 0.275 196 N C -1.835 173.700 175.510 0.042 0.000 1.019 196 N CA -1.706 51.404 53.050 0.100 0.000 0.941 196 N CB 1.532 40.089 38.487 0.117 0.000 1.123 196 N HN -0.138 nan 8.380 nan 0.000 0.486 197 P HA -0.135 nan 4.420 nan 0.000 0.221 197 P C 0.344 177.467 177.300 -0.295 0.000 1.150 197 P CA 1.285 64.268 63.100 -0.195 0.000 0.800 197 P CB 0.055 31.567 31.700 -0.314 0.000 0.787 198 Y N 0.529 120.789 120.300 -0.066 0.000 2.337 198 Y HA 0.107 4.655 4.550 -0.002 0.000 0.293 198 Y C 2.861 178.656 175.900 -0.175 0.000 1.123 198 Y CA 0.893 58.936 58.100 -0.095 0.000 1.201 198 Y CB -1.377 37.043 38.460 -0.066 0.000 1.011 198 Y HN -0.057 nan 8.280 nan 0.000 0.545 199 A N 0.211 122.979 122.820 -0.087 0.000 1.877 199 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 199 A C 2.342 179.472 177.584 -0.757 0.000 1.186 199 A CA 1.898 53.714 52.037 -0.369 0.000 0.620 199 A CB -0.815 17.999 19.000 -0.310 0.000 0.822 199 A HN 0.494 nan 8.150 nan 0.000 0.443 200 M N -0.312 118.930 119.600 -0.597 0.000 2.080 200 M HA -0.146 4.333 4.480 -0.001 0.000 0.260 200 M C 1.928 178.066 176.300 -0.270 0.000 1.068 200 M CA 2.018 57.043 55.300 -0.459 0.000 1.109 200 M CB -0.206 32.361 32.600 -0.055 0.000 1.342 200 M HN 0.228 nan 8.290 nan 0.000 0.405 201 V N 0.582 120.384 119.914 -0.186 0.000 2.515 201 V HA -0.251 3.868 4.120 -0.001 0.000 0.250 201 V C 2.090 178.126 176.094 -0.095 0.000 1.058 201 V CA 1.693 63.928 62.300 -0.107 0.000 1.064 201 V CB -0.714 31.064 31.823 -0.075 0.000 0.675 201 V HN 0.488 nan 8.190 nan 0.000 0.461 202 K N 0.423 120.748 120.400 -0.125 0.000 2.057 202 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 202 K C 2.329 178.850 176.600 -0.130 0.000 1.050 202 K CA 1.387 57.608 56.287 -0.109 0.000 0.935 202 K CB -0.390 32.044 32.500 -0.109 0.000 0.715 202 K HN 0.462 nan 8.250 nan 0.000 0.439 203 A N 1.283 123.972 122.820 -0.218 0.000 1.902 203 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 203 A C 2.132 179.683 177.584 -0.055 0.000 1.181 203 A CA 1.498 53.455 52.037 -0.134 0.000 0.623 203 A CB -0.480 18.434 19.000 -0.142 0.000 0.818 203 A HN 0.179 nan 8.150 nan 0.000 0.443 204 M N -0.457 119.110 119.600 -0.056 0.000 2.108 204 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 204 M C 2.499 178.785 176.300 -0.024 0.000 1.066 204 M CA 1.484 56.771 55.300 -0.023 0.000 1.107 204 M CB -0.433 32.154 32.600 -0.022 0.000 1.356 204 M HN 0.480 nan 8.290 nan 0.000 0.406 205 A N 0.380 123.179 122.820 -0.035 0.000 1.933 205 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 205 A C 2.386 179.956 177.584 -0.024 0.000 1.175 205 A CA 1.828 53.850 52.037 -0.025 0.000 0.628 205 A CB -0.887 18.097 19.000 -0.026 0.000 0.814 205 A HN 0.492 nan 8.150 nan 0.000 0.444 206 A N -0.182 122.618 122.820 -0.034 0.000 1.877 206 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 206 A C 2.156 179.722 177.584 -0.030 0.000 1.186 206 A CA 1.508 53.524 52.037 -0.035 0.000 0.620 206 A CB -0.598 18.376 19.000 -0.044 0.000 0.822 206 A HN 0.465 nan 8.150 nan 0.000 0.443 207 L N -0.990 120.219 121.223 -0.024 0.000 2.141 207 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 207 L C 2.663 179.529 176.870 -0.007 0.000 1.094 207 L CA 1.697 56.527 54.840 -0.017 0.000 0.763 207 L CB -0.428 41.627 42.059 -0.007 0.000 0.908 207 L HN 0.499 nan 8.230 nan 0.000 0.437 208 E N 1.048 121.245 120.200 -0.005 0.000 2.047 208 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 208 E C 2.074 178.676 176.600 0.003 0.000 0.987 208 E CA 1.320 57.721 56.400 0.001 0.000 0.799 208 E CB -0.177 29.523 29.700 0.000 0.000 0.752 208 E HN 0.363 nan 8.360 nan 0.000 0.449 209 I N 0.568 121.137 120.570 -0.002 0.000 2.163 209 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 209 I C 2.386 178.507 176.117 0.006 0.000 1.085 209 I CA 1.256 62.557 61.300 0.002 0.000 1.347 209 I CB -0.434 37.563 38.000 -0.005 0.000 1.044 209 I HN 0.210 nan 8.210 nan 0.000 0.408 210 A N 0.121 122.937 122.820 -0.006 0.000 1.908 210 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 210 A C 2.336 179.934 177.584 0.023 0.000 1.181 210 A CA 2.096 54.130 52.037 -0.005 0.000 0.627 210 A CB -0.674 18.306 19.000 -0.032 0.000 0.818 210 A HN 0.547 nan 8.150 nan 0.000 0.445 211 E N -0.253 119.959 120.200 0.020 0.000 2.152 211 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 211 E C 1.411 178.034 176.600 0.037 0.000 0.983 211 E CA 1.043 57.462 56.400 0.031 0.000 0.818 211 E CB -0.136 29.579 29.700 0.024 0.000 0.758 211 E HN 0.555 nan 8.360 nan 0.000 0.467 212 N N 0.407 119.126 118.700 0.031 0.000 2.309 212 N HA -0.115 4.625 4.740 -0.001 0.000 0.182 212 N C 1.859 177.397 175.510 0.047 0.000 1.018 212 N CA 0.796 53.867 53.050 0.034 0.000 0.876 212 N CB -0.144 38.358 38.487 0.026 0.000 0.972 212 N HN 0.063 nan 8.380 nan 0.000 0.434 213 V N 1.733 121.681 119.914 0.057 0.000 2.324 213 V HA -0.270 3.850 4.120 -0.001 0.000 0.250 213 V C 2.439 178.584 176.094 0.084 0.000 1.060 213 V CA 1.919 64.267 62.300 0.081 0.000 1.042 213 V CB -0.973 30.918 31.823 0.114 0.000 0.650 213 V HN 0.307 nan 8.190 nan 0.000 0.450 214 A N -0.231 122.638 122.820 0.082 0.000 1.902 214 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 214 A C 1.981 179.611 177.584 0.077 0.000 1.181 214 A CA 2.071 54.158 52.037 0.084 0.000 0.623 214 A CB -0.658 18.390 19.000 0.081 0.000 0.818 214 A HN 0.537 nan 8.150 nan 0.000 0.443 215 D N -0.242 120.196 120.400 0.064 0.000 2.104 215 D HA -0.120 4.519 4.640 -0.001 0.000 0.194 215 D C 2.066 178.400 176.300 0.056 0.000 0.994 215 D CA 1.551 55.586 54.000 0.058 0.000 0.830 215 D CB -0.431 40.396 40.800 0.044 0.000 0.959 215 D HN 0.232 nan 8.370 nan 0.000 0.452 216 V N 0.476 120.420 119.914 0.050 0.000 2.295 216 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 216 V C 2.478 178.591 176.094 0.032 0.000 1.049 216 V CA 1.722 64.046 62.300 0.040 0.000 1.024 216 V CB -0.680 31.166 31.823 0.040 0.000 0.648 216 V HN 0.129 nan 8.190 nan 0.000 0.447 217 S N -0.090 115.634 115.700 0.040 0.000 2.370 217 S HA -0.172 4.297 4.470 -0.001 0.000 0.226 217 S C 2.024 176.619 174.600 -0.010 0.000 1.033 217 S CA 1.518 59.724 58.200 0.010 0.000 1.011 217 S CB -0.274 62.936 63.200 0.016 0.000 0.852 217 S HN 0.375 nan 8.310 nan 0.000 0.457 218 V N 1.623 121.580 119.914 0.071 0.000 2.343 218 V HA -0.179 3.940 4.120 -0.001 0.000 0.247 218 V C 2.480 178.652 176.094 0.131 0.000 1.051 218 V CA 1.909 64.316 62.300 0.178 0.000 1.036 218 V CB -0.539 31.411 31.823 0.212 0.000 0.654 218 V HN 0.547 nan 8.190 nan 0.000 0.451 219 E N 0.298 120.541 120.200 0.071 0.000 2.051 219 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 219 E C 2.245 178.851 176.600 0.011 0.000 0.991 219 E CA 1.440 57.871 56.400 0.052 0.000 0.799 219 E CB -0.421 29.304 29.700 0.041 0.000 0.748 219 E HN 0.572 nan 8.360 nan 0.000 0.449 220 G N -0.207 108.578 108.800 -0.025 0.000 2.448 220 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 220 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 220 G C 1.522 176.288 174.900 -0.224 0.000 1.135 220 G CA 0.852 45.916 45.100 -0.060 0.000 0.784 220 G HN 0.377 nan 8.290 nan 0.000 0.543 221 C N -0.959 118.139 119.300 -0.337 0.000 2.558 221 C HA 0.403 4.863 4.460 -0.001 0.000 0.288 221 C C 1.965 176.542 174.990 -0.688 0.000 1.338 221 C CA -0.012 58.625 59.018 -0.635 0.000 1.760 221 C CB -0.623 26.573 27.740 -0.907 0.000 2.159 221 C HN 0.358 nan 8.230 nan 0.000 0.518 222 F N -0.660 119.240 119.950 -0.084 0.000 2.740 222 F HA 0.225 4.751 4.527 -0.001 0.000 0.304 222 F C 1.875 177.649 175.800 -0.043 0.000 1.098 222 F CA 0.486 58.450 58.000 -0.060 0.000 1.258 222 F CB -0.379 38.600 39.000 -0.036 0.000 1.061 222 F HN -0.076 nan 8.300 nan 0.000 0.598 223 V N -1.410 118.577 119.914 0.121 0.000 2.721 223 V HA 0.057 4.176 4.120 -0.001 0.000 0.236 223 V C 0.439 176.568 176.094 0.059 0.000 1.116 223 V CA 0.264 62.615 62.300 0.086 0.000 1.148 223 V CB -0.184 31.687 31.823 0.079 0.000 0.886 223 V HN -0.048 nan 8.190 nan 0.000 0.490 224 E N 1.092 121.325 120.200 0.055 0.000 2.366 224 E HA 0.038 4.387 4.350 -0.001 0.000 0.266 224 E C 0.626 177.311 176.600 0.141 0.000 1.015 224 E CA 0.257 56.715 56.400 0.097 0.000 0.906 224 E CB 0.855 30.634 29.700 0.131 0.000 0.979 224 E HN 0.233 nan 8.360 nan 0.000 0.443 225 Q N 2.267 122.164 119.800 0.163 0.000 2.350 225 Q HA 0.099 4.439 4.340 -0.001 0.000 0.225 225 Q C -0.441 175.742 176.000 0.304 0.000 0.878 225 Q CA 0.132 56.055 55.803 0.200 0.000 0.935 225 Q CB 0.278 29.079 28.738 0.106 0.000 1.099 225 Q HN 0.527 nan 8.270 nan 0.000 0.527 226 D N 1.920 122.435 120.400 0.191 0.000 2.316 226 D HA 0.017 4.656 4.640 -0.001 0.000 0.245 226 D C 1.065 177.204 176.300 -0.269 0.000 1.171 226 D CA -0.028 53.984 54.000 0.020 0.000 0.856 226 D CB 1.130 41.924 40.800 -0.010 0.000 1.090 226 D HN 0.105 nan 8.370 nan 0.000 0.476 227 K N 3.129 123.156 120.400 -0.621 0.000 2.152 227 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 227 K C 1.236 177.425 176.600 -0.685 0.000 1.048 227 K CA 1.232 56.713 56.287 -1.343 0.000 0.933 227 K CB -0.002 32.055 32.500 -0.738 0.000 0.721 227 K HN 0.373 nan 8.250 nan 0.000 0.447 228 E N 0.350 120.340 120.200 -0.349 0.000 2.209 228 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 228 E C 1.969 178.462 176.600 -0.179 0.000 0.993 228 E CA 1.209 57.484 56.400 -0.209 0.000 0.819 228 E CB 0.136 29.760 29.700 -0.127 0.000 0.745 228 E HN 0.409 nan 8.360 nan 0.000 0.477 229 R N -0.925 119.465 120.500 -0.184 0.000 2.142 229 R HA 0.019 4.358 4.340 -0.001 0.000 0.204 229 R C 2.322 178.586 176.300 -0.060 0.000 1.059 229 R CA 0.699 56.744 56.100 -0.093 0.000 1.055 229 R CB -0.216 30.064 30.300 -0.034 0.000 0.976 229 R HN 0.322 nan 8.270 nan 0.000 0.483 230 Y N -0.416 119.852 120.300 -0.053 0.000 2.293 230 Y HA -0.017 4.532 4.550 -0.002 0.000 0.291 230 Y C 1.849 177.684 175.900 -0.108 0.000 1.137 230 Y CA 0.332 58.389 58.100 -0.072 0.000 1.202 230 Y CB -0.477 37.946 38.460 -0.063 0.000 0.990 230 Y HN -0.291 nan 8.280 nan 0.000 0.537 231 V N 2.236 122.127 119.914 -0.037 0.000 2.270 231 V HA -0.170 3.950 4.120 -0.001 0.000 0.245 231 V C -0.194 175.799 176.094 -0.167 0.000 1.043 231 V CA 2.018 64.287 62.300 -0.051 0.000 1.014 231 V CB -1.717 30.042 31.823 -0.107 0.000 0.645 231 V HN 0.309 nan 8.190 nan 0.000 0.447 232 P HA -0.149 nan 4.420 nan 0.000 0.216 232 P C 1.828 179.038 177.300 -0.150 0.000 1.150 232 P CA 1.650 64.664 63.100 -0.143 0.000 0.837 232 P CB -0.042 31.602 31.700 -0.093 0.000 0.786 233 I N -0.219 120.294 120.570 -0.095 0.000 2.179 233 I HA -0.197 3.973 4.170 -0.001 0.000 0.242 233 I C 2.523 178.571 176.117 -0.114 0.000 1.088 233 I CA 1.461 62.720 61.300 -0.068 0.000 1.357 233 I CB -0.871 37.123 38.000 -0.011 0.000 1.051 233 I HN -0.132 nan 8.210 nan 0.000 0.409 234 V N -0.591 119.220 119.914 -0.171 0.000 2.427 234 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 234 V C 2.606 178.399 176.094 -0.501 0.000 1.051 234 V CA 1.562 63.718 62.300 -0.239 0.000 1.048 234 V CB -1.459 30.233 31.823 -0.217 0.000 0.666 234 V HN 0.331 nan 8.190 nan 0.000 0.456 235 A N 1.812 124.113 122.820 -0.865 0.000 1.902 235 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 235 A C 2.624 180.043 177.584 -0.276 0.000 1.181 235 A CA 2.749 54.191 52.037 -0.992 0.000 0.623 235 A CB -1.122 17.395 19.000 -0.807 0.000 0.818 235 A HN 0.978 nan 8.150 nan 0.000 0.443 236 S N 0.309 115.913 115.700 -0.159 0.000 2.382 236 S HA -0.023 4.446 4.470 -0.001 0.000 0.228 236 S C 2.091 176.719 174.600 0.045 0.000 1.027 236 S CA 1.425 59.605 58.200 -0.033 0.000 0.991 236 S CB -0.768 62.413 63.200 -0.031 0.000 0.823 236 S HN 0.971 nan 8.310 nan 0.000 0.469 237 A N 1.950 124.810 122.820 0.067 0.000 1.908 237 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 237 A C 2.047 179.788 177.584 0.262 0.000 1.181 237 A CA 2.007 54.138 52.037 0.156 0.000 0.627 237 A CB -1.272 17.831 19.000 0.170 0.000 0.818 237 A HN 0.677 nan 8.150 nan 0.000 0.445 238 H N -0.187 118.972 119.070 0.149 0.000 2.389 238 H HA -0.029 4.525 4.556 -0.003 0.000 0.299 238 H C 2.144 177.578 175.328 0.176 0.000 1.081 238 H CA 1.435 57.650 56.048 0.278 0.000 1.345 238 H CB -0.007 30.002 29.762 0.412 0.000 1.393 238 H HN 0.452 nan 8.280 nan 0.000 0.520 239 E N 0.319 120.660 120.200 0.235 0.000 2.058 239 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 239 E C 2.269 178.922 176.600 0.088 0.000 0.997 239 E CA 1.030 57.509 56.400 0.132 0.000 0.801 239 E CB -0.329 29.421 29.700 0.084 0.000 0.746 239 E HN 0.524 nan 8.360 nan 0.000 0.450 240 M N -0.247 119.402 119.600 0.082 0.000 2.108 240 M HA -0.199 4.280 4.480 -0.001 0.000 0.261 240 M C 2.395 178.711 176.300 0.027 0.000 1.066 240 M CA 1.419 56.749 55.300 0.049 0.000 1.107 240 M CB -0.277 32.353 32.600 0.051 0.000 1.356 240 M HN 0.071 nan 8.290 nan 0.000 0.406 241 M N 0.168 119.784 119.600 0.028 0.000 2.175 241 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 241 M C 2.093 178.353 176.300 -0.066 0.000 1.063 241 M CA 1.746 57.010 55.300 -0.060 0.000 1.119 241 M CB -0.431 32.065 32.600 -0.173 0.000 1.377 241 M HN 0.103 nan 8.290 nan 0.000 0.415 242 R N -0.132 120.361 120.500 -0.012 0.000 2.091 242 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 242 R C 1.842 178.137 176.300 -0.008 0.000 1.136 242 R CA 1.525 57.624 56.100 -0.002 0.000 0.959 242 R CB -0.119 30.207 30.300 0.044 0.000 0.856 242 R HN 0.220 nan 8.270 nan 0.000 0.437 243 K N 0.194 120.594 120.400 0.000 0.000 2.103 243 K HA -0.017 4.302 4.320 -0.001 0.000 0.204 243 K C 2.019 178.608 176.600 -0.019 0.000 1.052 243 K CA 1.147 57.431 56.287 -0.005 0.000 0.945 243 K CB -0.298 32.204 32.500 0.003 0.000 0.722 243 K HN 0.290 nan 8.250 nan 0.000 0.443 244 A N 1.693 124.496 122.820 -0.028 0.000 1.908 244 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 244 A C 2.418 179.973 177.584 -0.049 0.000 1.181 244 A CA 2.215 54.227 52.037 -0.040 0.000 0.627 244 A CB -0.594 18.375 19.000 -0.052 0.000 0.818 244 A HN 0.305 nan 8.150 nan 0.000 0.445 245 A N -0.412 122.375 122.820 -0.055 0.000 1.930 245 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 245 A C 2.032 179.596 177.584 -0.033 0.000 1.175 245 A CA 1.757 53.762 52.037 -0.053 0.000 0.627 245 A CB -0.488 18.477 19.000 -0.058 0.000 0.815 245 A HN 0.723 nan 8.150 nan 0.000 0.443 246 E N -0.120 120.065 120.200 -0.026 0.000 2.106 246 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 246 E C 1.883 178.469 176.600 -0.022 0.000 0.984 246 E CA 0.879 57.268 56.400 -0.018 0.000 0.806 246 E CB -0.223 29.469 29.700 -0.012 0.000 0.750 246 E HN 0.597 nan 8.360 nan 0.000 0.458 247 L N 0.532 121.738 121.223 -0.028 0.000 2.046 247 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 247 L C 2.672 179.516 176.870 -0.042 0.000 1.077 247 L CA 1.218 56.037 54.840 -0.036 0.000 0.747 247 L CB -0.400 41.636 42.059 -0.038 0.000 0.896 247 L HN 0.263 nan 8.230 nan 0.000 0.432 248 A N -0.355 122.443 122.820 -0.037 0.000 1.902 248 A HA -0.298 4.021 4.320 -0.001 0.000 0.217 248 A C 1.935 179.516 177.584 -0.006 0.000 1.181 248 A CA 2.078 54.099 52.037 -0.026 0.000 0.623 248 A CB -0.693 18.291 19.000 -0.026 0.000 0.818 248 A HN 0.479 nan 8.150 nan 0.000 0.443 249 D N -0.554 119.842 120.400 -0.007 0.000 2.123 249 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 249 D C 1.916 178.216 176.300 0.001 0.000 0.992 249 D CA 1.619 55.621 54.000 0.004 0.000 0.833 249 D CB -0.107 40.692 40.800 -0.001 0.000 0.954 249 D HN 0.601 nan 8.370 nan 0.000 0.455 250 E N -0.104 120.087 120.200 -0.015 0.000 2.085 250 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 250 E C 2.173 178.756 176.600 -0.029 0.000 0.994 250 E CA 0.917 57.304 56.400 -0.022 0.000 0.801 250 E CB -0.207 29.474 29.700 -0.032 0.000 0.743 250 E HN 0.398 nan 8.360 nan 0.000 0.453 251 A N 1.622 124.408 122.820 -0.056 0.000 1.865 251 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 251 A C 2.134 179.722 177.584 0.007 0.000 1.191 251 A CA 1.870 53.841 52.037 -0.110 0.000 0.623 251 A CB -0.561 18.288 19.000 -0.252 0.000 0.826 251 A HN 0.095 nan 8.150 nan 0.000 0.444 252 R N -0.447 120.095 120.500 0.071 0.000 2.091 252 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 252 R C 1.963 178.311 176.300 0.079 0.000 1.136 252 R CA 1.692 57.865 56.100 0.121 0.000 0.959 252 R CB -0.218 30.142 30.300 0.100 0.000 0.856 252 R HN 0.495 nan 8.270 nan 0.000 0.437 253 E N 0.465 120.690 120.200 0.041 0.000 2.204 253 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 253 E C 1.999 178.615 176.600 0.026 0.000 0.990 253 E CA 0.924 57.339 56.400 0.025 0.000 0.821 253 E CB -0.071 29.634 29.700 0.007 0.000 0.750 253 E HN 0.456 nan 8.360 nan 0.000 0.477 254 L N 0.845 122.086 121.223 0.030 0.000 2.072 254 L HA -0.132 4.207 4.340 -0.001 0.000 0.205 254 L C 2.394 179.303 176.870 0.065 0.000 1.079 254 L CA 0.849 55.709 54.840 0.034 0.000 0.752 254 L CB -0.190 41.883 42.059 0.023 0.000 0.906 254 L HN -0.016 nan 8.230 nan 0.000 0.436 255 E N 0.584 120.846 120.200 0.103 0.000 2.077 255 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 255 E C 2.104 178.757 176.600 0.087 0.000 0.989 255 E CA 1.135 57.613 56.400 0.130 0.000 0.800 255 E CB -0.101 29.717 29.700 0.197 0.000 0.746 255 E HN 0.471 nan 8.360 nan 0.000 0.452 256 K N 0.851 121.292 120.400 0.069 0.000 2.063 256 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 256 K C 2.317 178.930 176.600 0.021 0.000 1.048 256 K CA 1.560 57.871 56.287 0.039 0.000 0.928 256 K CB -0.267 32.244 32.500 0.020 0.000 0.713 256 K HN 0.090 nan 8.250 nan 0.000 0.442 257 S N 1.125 116.838 115.700 0.021 0.000 2.442 257 S HA -0.075 4.394 4.470 -0.001 0.000 0.236 257 S C 1.242 175.854 174.600 0.020 0.000 1.007 257 S CA 0.920 59.127 58.200 0.011 0.000 0.965 257 S CB -0.111 63.093 63.200 0.008 0.000 0.773 257 S HN 0.209 nan 8.310 nan 0.000 0.504 258 N N 1.488 120.210 118.700 0.036 0.000 2.238 258 N HA 0.099 4.838 4.740 -0.001 0.000 0.222 258 N C -0.466 175.071 175.510 0.046 0.000 1.133 258 N CA 0.431 53.505 53.050 0.041 0.000 0.854 258 N CB 0.048 38.567 38.487 0.053 0.000 1.041 258 N HN 0.405 nan 8.380 nan 0.000 0.510 259 D N 1.043 121.470 120.400 0.045 0.000 2.740 259 D HA -0.221 4.418 4.640 -0.001 0.000 0.231 259 D C -0.046 176.298 176.300 0.074 0.000 1.194 259 D CA 0.613 54.650 54.000 0.063 0.000 0.673 259 D CB -0.920 39.917 40.800 0.062 0.000 0.995 259 D HN 0.413 nan 8.370 nan 0.000 0.411 260 A N 0.410 123.276 122.820 0.076 0.000 2.592 260 A HA 0.382 4.702 4.320 -0.001 0.000 0.290 260 A C 0.358 177.984 177.584 0.070 0.000 0.998 260 A CA -0.139 51.940 52.037 0.070 0.000 0.983 260 A CB 0.766 19.808 19.000 0.071 0.000 1.240 260 A HN 0.191 nan 8.150 nan 0.000 0.535 261 V N 1.716 121.679 119.914 0.081 0.000 2.425 261 V HA 0.019 4.138 4.120 -0.001 0.000 0.276 261 V C 0.535 176.647 176.094 0.031 0.000 1.017 261 V CA -0.146 62.197 62.300 0.070 0.000 1.062 261 V CB 0.135 32.016 31.823 0.096 0.000 0.997 261 V HN 0.532 nan 8.190 nan 0.000 0.476 262 L N 8.288 129.501 121.223 -0.017 0.000 2.584 262 L HA 0.161 4.500 4.340 -0.001 0.000 0.272 262 L C 0.542 177.392 176.870 -0.033 0.000 1.195 262 L CA 0.839 55.651 54.840 -0.046 0.000 0.920 262 L CB -0.211 41.783 42.059 -0.108 0.000 1.173 262 L HN 0.604 nan 8.230 nan 0.000 0.489 263 R N 2.951 123.433 120.500 -0.029 0.000 2.513 263 R HA 0.530 4.870 4.340 -0.001 0.000 0.301 263 R C -0.474 175.795 176.300 -0.052 0.000 0.968 263 R CA -0.335 55.746 56.100 -0.032 0.000 0.872 263 R CB 1.380 31.665 30.300 -0.025 0.000 1.177 263 R HN 0.662 nan 8.270 nan 0.000 0.444 264 T N -0.554 113.960 114.554 -0.067 0.000 3.466 264 T HA 0.308 4.658 4.350 -0.001 0.000 0.297 264 T C -2.170 172.429 174.700 -0.169 0.000 1.640 264 T CA -1.860 60.178 62.100 -0.104 0.000 1.631 264 T CB 0.570 69.378 68.868 -0.101 0.000 0.928 264 T HN 0.286 nan 8.240 nan 0.000 0.688 265 P HA 0.332 nan 4.420 nan 0.000 0.276 265 P C -0.518 176.653 177.300 -0.216 0.000 1.252 265 P CA -0.384 62.637 63.100 -0.133 0.000 0.802 265 P CB 0.670 32.345 31.700 -0.042 0.000 1.035 266 H N -0.821 118.262 119.070 0.021 0.000 2.511 266 H HA 0.526 5.082 4.556 -0.001 0.000 0.346 266 H C 0.444 175.782 175.328 0.016 0.000 1.128 266 H CA -0.307 55.757 56.048 0.026 0.000 1.342 266 H CB 0.597 30.384 29.762 0.041 0.000 1.470 266 H HN 0.500 nan 8.280 nan 0.000 0.546 267 A N 3.426 126.326 122.820 0.134 0.000 2.271 267 A HA 0.296 4.615 4.320 -0.001 0.000 0.288 267 A C -1.443 176.189 177.584 0.079 0.000 1.094 267 A CA -1.558 50.525 52.037 0.077 0.000 0.828 267 A CB 0.163 19.193 19.000 0.049 0.000 1.091 267 A HN 0.607 nan 8.150 nan 0.000 0.493 268 P HA -0.162 nan 4.420 nan 0.000 0.219 268 P C 0.641 177.955 177.300 0.024 0.000 1.146 268 P CA 1.679 64.796 63.100 0.029 0.000 0.808 268 P CB 0.084 31.793 31.700 0.015 0.000 0.779 269 D N -1.728 118.691 120.400 0.031 0.000 2.355 269 D HA 0.029 4.668 4.640 -0.001 0.000 0.218 269 D C 1.481 177.807 176.300 0.044 0.000 1.004 269 D CA 0.933 54.949 54.000 0.027 0.000 0.880 269 D CB -0.537 40.277 40.800 0.023 0.000 0.911 269 D HN 0.245 nan 8.370 nan 0.000 0.528 270 G N 0.783 109.626 108.800 0.072 0.000 2.232 270 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.226 270 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.226 270 G C 0.263 175.262 174.900 0.165 0.000 0.996 270 G CA 0.134 45.301 45.100 0.112 0.000 0.626 270 G HN 0.627 nan 8.290 nan 0.000 0.509 271 K N 1.211 121.674 120.400 0.105 0.000 2.489 271 K HA 0.385 4.705 4.320 -0.001 0.000 0.278 271 K C 0.410 177.056 176.600 0.076 0.000 1.000 271 K CA -0.096 56.239 56.287 0.081 0.000 1.012 271 K CB 0.515 33.042 32.500 0.044 0.000 0.903 271 K HN 0.084 nan 8.250 nan 0.000 0.485 272 V N 6.817 126.752 119.914 0.036 0.000 2.408 272 V HA 0.145 4.264 4.120 -0.001 0.000 0.267 272 V C 0.509 176.568 176.094 -0.059 0.000 1.047 272 V CA -0.406 61.854 62.300 -0.068 0.000 0.937 272 V CB 0.444 32.216 31.823 -0.086 0.000 0.999 272 V HN 0.649 nan 8.190 nan 0.000 0.472 273 L N 3.520 124.697 121.223 -0.078 0.000 2.472 273 L HA 0.673 5.013 4.340 -0.001 0.000 0.256 273 L C 0.435 177.267 176.870 -0.062 0.000 1.111 273 L CA -0.167 54.642 54.840 -0.052 0.000 0.800 273 L CB 1.374 43.408 42.059 -0.041 0.000 1.286 273 L HN 0.628 nan 8.230 nan 0.000 0.479 274 S N -0.643 115.029 115.700 -0.046 0.000 2.556 274 S HA 0.687 5.157 4.470 -0.001 0.000 0.271 274 S C -1.690 172.888 174.600 -0.037 0.000 1.135 274 S CA -0.759 57.414 58.200 -0.045 0.000 0.858 274 S CB 1.692 64.869 63.200 -0.038 0.000 1.114 274 S HN 0.669 nan 8.310 nan 0.000 0.468 275 K N 1.547 121.926 120.400 -0.036 0.000 2.625 275 K HA 0.561 4.880 4.320 -0.001 0.000 0.284 275 K C -0.468 176.122 176.600 -0.016 0.000 0.984 275 K CA -0.962 55.309 56.287 -0.027 0.000 0.865 275 K CB 0.974 33.452 32.500 -0.037 0.000 1.468 275 K HN 0.379 nan 8.250 nan 0.000 0.407 276 R N 0.650 121.150 120.500 -0.001 0.000 2.197 276 R HA 0.199 4.538 4.340 -0.001 0.000 0.188 276 R C -0.139 176.188 176.300 0.045 0.000 1.015 276 R CA 0.245 56.356 56.100 0.018 0.000 1.132 276 R CB 0.257 30.569 30.300 0.019 0.000 1.134 276 R HN 0.531 nan 8.270 nan 0.000 0.560 277 K N 1.480 121.906 120.400 0.044 0.000 2.270 277 K HA 0.032 4.352 4.320 -0.001 0.000 0.276 277 K C 0.771 177.432 176.600 0.103 0.000 1.023 277 K CA -0.136 56.199 56.287 0.080 0.000 0.955 277 K CB 0.773 33.312 32.500 0.064 0.000 0.975 277 K HN -0.046 nan 8.250 nan 0.000 0.471 278 F N 2.645 122.600 119.950 0.008 0.000 2.120 278 F HA -0.239 4.287 4.527 -0.001 0.000 0.300 278 F C 1.545 177.349 175.800 0.007 0.000 1.095 278 F CA 1.664 59.669 58.000 0.008 0.000 1.249 278 F CB 0.227 39.233 39.000 0.010 0.000 0.995 278 F HN 0.413 nan 8.300 nan 0.000 0.480 279 M N 0.768 120.404 119.600 0.061 0.000 2.495 279 M HA 0.092 4.571 4.480 -0.001 0.000 0.237 279 M C 0.206 176.476 176.300 -0.050 0.000 1.131 279 M CA 0.178 55.458 55.300 -0.033 0.000 1.032 279 M CB -1.559 31.091 32.600 0.082 0.000 1.513 279 M HN 0.259 nan 8.290 nan 0.000 0.488 280 E N 1.002 121.178 120.200 -0.041 0.000 2.331 280 E HA 0.135 4.485 4.350 -0.001 0.000 0.272 280 E C -0.937 175.625 176.600 -0.063 0.000 1.036 280 E CA -0.518 55.861 56.400 -0.035 0.000 0.864 280 E CB 1.002 30.694 29.700 -0.013 0.000 1.035 280 E HN 0.058 nan 8.360 nan 0.000 0.408 281 D N 4.755 125.126 120.400 -0.049 0.000 2.424 281 D HA 0.105 4.745 4.640 -0.001 0.000 0.244 281 D C -1.935 174.338 176.300 -0.044 0.000 1.134 281 D CA -1.152 52.817 54.000 -0.051 0.000 0.881 281 D CB 0.782 41.561 40.800 -0.035 0.000 1.191 281 D HN 0.404 nan 8.370 nan 0.000 0.445 282 P HA 0.103 nan 4.420 nan 0.000 0.268 282 P C -0.486 176.796 177.300 -0.030 0.000 1.205 282 P CA 0.105 63.180 63.100 -0.042 0.000 0.771 282 P CB 1.326 32.999 31.700 -0.046 0.000 0.858 283 E N 0.000 120.184 120.200 -0.026 0.000 2.725 283 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 283 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 283 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440