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 3iqf_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 0.000 174.686 174.700 -0.023 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 3 V N 1.358 121.247 119.914 -0.042 0.000 2.347 3 V HA 0.744 4.863 4.120 -0.001 0.000 0.280 3 V C 0.741 176.792 176.094 -0.072 0.000 1.021 3 V CA -0.677 61.584 62.300 -0.064 0.000 0.847 3 V CB 0.944 32.717 31.823 -0.084 0.000 0.990 3 V HN 1.311 nan 8.190 nan 0.000 0.444 4 A N 5.590 128.380 122.820 -0.049 0.000 2.354 4 A HA 0.685 5.005 4.320 -0.001 0.000 0.269 4 A C 0.015 177.540 177.584 -0.099 0.000 1.109 4 A CA -0.352 51.672 52.037 -0.022 0.000 0.800 4 A CB 0.385 19.441 19.000 0.093 0.000 1.045 4 A HN 0.840 nan 8.150 nan 0.000 0.489 5 K N 0.565 120.867 120.400 -0.163 0.000 2.324 5 K HA 0.714 5.033 4.320 -0.001 0.000 0.253 5 K C -0.708 175.730 176.600 -0.270 0.000 0.932 5 K CA -0.253 55.888 56.287 -0.243 0.000 0.799 5 K CB 2.435 34.548 32.500 -0.645 0.000 1.154 5 K HN 0.888 nan 8.250 nan 0.000 0.425 6 A N 2.829 125.629 122.820 -0.035 0.000 2.539 6 A HA 0.711 5.030 4.320 -0.001 0.000 0.296 6 A C -1.287 176.268 177.584 -0.048 0.000 1.073 6 A CA -0.769 51.016 52.037 -0.419 0.000 0.700 6 A CB 0.922 19.189 19.000 -1.222 0.000 1.296 6 A HN 0.673 nan 8.150 nan 0.000 0.405 7 I N 0.921 121.334 120.570 -0.261 0.000 2.404 7 I HA 0.455 4.624 4.170 -0.001 0.000 0.293 7 I C -1.331 174.568 176.117 -0.364 0.000 0.992 7 I CA -0.296 60.906 61.300 -0.163 0.000 1.149 7 I CB 1.534 39.468 38.000 -0.109 0.000 1.315 7 I HN 0.516 nan 8.210 nan 0.000 0.446 8 F N 6.265 126.114 119.950 -0.169 0.000 2.427 8 F HA 0.549 5.075 4.527 -0.001 0.000 0.346 8 F C 0.076 175.803 175.800 -0.122 0.000 1.120 8 F CA -0.542 57.355 58.000 -0.171 0.000 1.033 8 F CB 1.265 40.110 39.000 -0.260 0.000 1.126 8 F HN 0.154 nan 8.300 nan 0.000 0.462 9 I N 3.809 124.408 120.570 0.048 0.000 2.378 9 I HA 0.377 4.547 4.170 -0.001 0.000 0.291 9 I C -0.672 175.363 176.117 -0.137 0.000 0.992 9 I CA -0.707 60.598 61.300 0.008 0.000 1.154 9 I CB 1.529 39.601 38.000 0.119 0.000 1.315 9 I HN 0.460 nan 8.210 nan 0.000 0.448 10 K N 5.807 126.135 120.400 -0.120 0.000 2.450 10 K HA 0.628 4.947 4.320 -0.001 0.000 0.257 10 K C -1.582 174.939 176.600 -0.133 0.000 0.953 10 K CA -0.475 55.708 56.287 -0.174 0.000 0.844 10 K CB 1.742 34.183 32.500 -0.098 0.000 1.103 10 K HN 0.557 nan 8.250 nan 0.000 0.429 11 C N 2.498 121.687 119.300 -0.185 0.000 2.397 11 C HA 0.798 5.257 4.460 -0.001 0.000 0.325 11 C C 0.632 175.621 174.990 -0.002 0.000 1.201 11 C CA -0.489 58.515 59.018 -0.022 0.000 1.377 11 C CB 0.336 28.151 27.740 0.125 0.000 2.038 11 C HN 1.121 nan 8.230 nan 0.000 0.457 12 G N 3.879 112.690 108.800 0.018 0.000 2.725 12 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.220 12 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.220 12 G C -1.108 173.798 174.900 0.011 0.000 1.357 12 G CA -0.290 44.828 45.100 0.029 0.000 0.866 12 G HN 0.939 nan 8.290 nan 0.000 0.548 13 N N -1.289 117.428 118.700 0.029 0.000 2.336 13 N HA 0.710 5.449 4.740 -0.001 0.000 0.290 13 N C -1.163 174.383 175.510 0.060 0.000 1.058 13 N CA -0.670 52.400 53.050 0.033 0.000 0.865 13 N CB 1.504 40.014 38.487 0.038 0.000 1.581 13 N HN 0.639 nan 8.380 nan 0.000 0.480 14 L N 1.474 122.737 121.223 0.066 0.000 2.354 14 L HA 0.628 4.968 4.340 -0.001 0.000 0.264 14 L C 1.639 178.580 176.870 0.119 0.000 1.008 14 L CA -0.395 54.506 54.840 0.102 0.000 0.819 14 L CB 1.706 43.825 42.059 0.100 0.000 1.339 14 L HN 0.773 nan 8.230 nan 0.000 0.420 15 G N 0.304 109.198 108.800 0.157 0.000 2.440 15 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 15 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 15 G C 1.004 176.068 174.900 0.274 0.000 1.154 15 G CA 1.539 46.763 45.100 0.207 0.000 0.767 15 G HN 0.651 nan 8.290 nan 0.000 0.552 16 T N 1.290 116.006 114.554 0.271 0.000 2.857 16 T HA -0.108 4.241 4.350 -0.001 0.000 0.266 16 T C 2.892 177.654 174.700 0.103 0.000 1.048 16 T CA 1.745 64.014 62.100 0.282 0.000 1.139 16 T CB -0.310 68.729 68.868 0.285 0.000 0.874 16 T HN 0.525 nan 8.240 nan 0.000 0.455 17 S N 1.613 117.360 115.700 0.079 0.000 2.406 17 S HA -0.007 4.463 4.470 -0.001 0.000 0.228 17 S C 2.100 176.669 174.600 -0.052 0.000 1.020 17 S CA 0.795 59.003 58.200 0.014 0.000 0.965 17 S CB -0.606 62.589 63.200 -0.009 0.000 0.798 17 S HN 0.444 nan 8.310 nan 0.000 0.488 18 M N 0.010 119.594 119.600 -0.027 0.000 2.159 18 M HA 0.085 4.564 4.480 -0.001 0.000 0.263 18 M C 1.699 177.921 176.300 -0.131 0.000 1.063 18 M CA 1.448 56.715 55.300 -0.055 0.000 1.110 18 M CB -0.113 32.491 32.600 0.005 0.000 1.374 18 M HN 0.252 nan 8.290 nan 0.000 0.411 19 M N -0.287 119.202 119.600 -0.185 0.000 2.414 19 M HA 0.084 4.564 4.480 -0.001 0.000 0.251 19 M C 1.916 177.981 176.300 -0.390 0.000 1.116 19 M CA 0.410 55.515 55.300 -0.326 0.000 1.056 19 M CB -0.254 32.007 32.600 -0.564 0.000 1.388 19 M HN 0.514 nan 8.290 nan 0.000 0.487 20 M N 0.487 119.891 119.600 -0.327 0.000 2.106 20 M HA -0.211 4.269 4.480 -0.001 0.000 0.259 20 M C 1.335 177.307 176.300 -0.547 0.000 1.068 20 M CA 2.296 57.421 55.300 -0.292 0.000 1.100 20 M CB -1.207 31.355 32.600 -0.064 0.000 1.351 20 M HN 0.127 nan 8.290 nan 0.000 0.404 21 D N 0.848 120.681 120.400 -0.946 0.000 2.144 21 D HA -0.163 4.476 4.640 -0.001 0.000 0.200 21 D C 1.926 177.906 176.300 -0.534 0.000 0.978 21 D CA 1.499 54.726 54.000 -1.290 0.000 0.833 21 D CB -0.566 39.183 40.800 -1.751 0.000 0.961 21 D HN 0.541 nan 8.370 nan 0.000 0.470 22 M N 0.147 119.525 119.600 -0.369 0.000 2.319 22 M HA 0.038 4.517 4.480 -0.001 0.000 0.265 22 M C 2.341 178.570 176.300 -0.118 0.000 1.068 22 M CA 0.633 55.820 55.300 -0.188 0.000 1.118 22 M CB -0.128 32.371 32.600 -0.168 0.000 1.395 22 M HN -0.053 nan 8.290 nan 0.000 0.435 23 L N 0.066 121.193 121.223 -0.159 0.000 2.353 23 L HA -0.161 4.178 4.340 -0.001 0.000 0.220 23 L C 1.870 178.802 176.870 0.103 0.000 1.133 23 L CA 0.715 55.525 54.840 -0.050 0.000 0.798 23 L CB -0.471 41.531 42.059 -0.095 0.000 0.922 23 L HN 0.382 nan 8.230 nan 0.000 0.445 24 L N -1.390 119.859 121.223 0.043 0.000 2.567 24 L HA 0.127 4.466 4.340 -0.001 0.000 0.225 24 L C 0.168 176.934 176.870 -0.174 0.000 1.119 24 L CA 0.217 55.087 54.840 0.051 0.000 0.871 24 L CB 0.061 42.220 42.059 0.165 0.000 1.036 24 L HN 0.105 nan 8.230 nan 0.000 0.459 25 D N 0.267 120.646 120.400 -0.035 0.000 2.978 25 D HA -0.017 4.622 4.640 -0.001 0.000 0.268 25 D C 1.265 177.573 176.300 0.014 0.000 1.252 25 D CA 0.019 53.981 54.000 -0.063 0.000 0.771 25 D CB 0.573 41.341 40.800 -0.054 0.000 1.361 25 D HN 0.146 nan 8.370 nan 0.000 0.558 26 E N 0.584 120.833 120.200 0.082 0.000 2.265 26 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 26 E C 0.704 177.326 176.600 0.037 0.000 0.996 26 E CA 0.693 57.131 56.400 0.063 0.000 0.832 26 E CB 0.129 29.888 29.700 0.098 0.000 0.756 26 E HN 0.368 nan 8.360 nan 0.000 0.491 27 R N -0.314 120.208 120.500 0.036 0.000 2.508 27 R HA 0.380 4.719 4.340 -0.001 0.000 0.300 27 R C 0.533 176.833 176.300 0.000 0.000 0.970 27 R CA 0.364 56.474 56.100 0.017 0.000 1.102 27 R CB 0.754 31.067 30.300 0.022 0.000 1.246 27 R HN 0.203 nan 8.270 nan 0.000 0.539 28 A N 2.446 125.260 122.820 -0.010 0.000 2.826 28 A HA -0.219 4.100 4.320 -0.001 0.000 0.274 28 A C 0.567 178.132 177.584 -0.033 0.000 1.443 28 A CA 1.606 53.626 52.037 -0.029 0.000 0.833 28 A CB -1.709 17.276 19.000 -0.026 0.000 1.023 28 A HN 0.607 nan 8.150 nan 0.000 0.600 29 D N -1.418 118.967 120.400 -0.024 0.000 2.431 29 D HA 0.163 4.802 4.640 -0.001 0.000 0.213 29 D C 0.536 176.818 176.300 -0.031 0.000 1.130 29 D CA -0.124 53.863 54.000 -0.022 0.000 0.834 29 D CB -0.104 40.693 40.800 -0.004 0.000 0.985 29 D HN 0.619 nan 8.370 nan 0.000 0.504 30 R N 0.910 121.376 120.500 -0.057 0.000 2.442 30 R HA 0.198 4.537 4.340 -0.001 0.000 0.291 30 R C 0.350 176.599 176.300 -0.085 0.000 1.069 30 R CA 0.197 56.252 56.100 -0.075 0.000 1.022 30 R CB 0.776 30.994 30.300 -0.135 0.000 0.976 30 R HN 0.207 nan 8.270 nan 0.000 0.443 31 E N 1.157 121.320 120.200 -0.062 0.000 2.481 31 E HA -0.062 4.287 4.350 -0.001 0.000 0.198 31 E C 0.062 176.621 176.600 -0.068 0.000 1.027 31 E CA 0.177 56.541 56.400 -0.060 0.000 0.900 31 E CB 0.423 30.101 29.700 -0.037 0.000 0.993 31 E HN 0.581 nan 8.360 nan 0.000 0.482 32 D N 0.460 120.814 120.400 -0.077 0.000 2.440 32 D HA 0.004 4.643 4.640 -0.001 0.000 0.216 32 D C 0.365 176.602 176.300 -0.105 0.000 1.150 32 D CA -0.061 53.899 54.000 -0.066 0.000 0.832 32 D CB 0.348 41.132 40.800 -0.026 0.000 0.992 32 D HN 0.006 nan 8.370 nan 0.000 0.502 33 V N -3.384 116.413 119.914 -0.195 0.000 3.007 33 V HA 0.732 4.851 4.120 -0.001 0.000 0.311 33 V C -1.100 174.731 176.094 -0.439 0.000 1.120 33 V CA -0.948 61.144 62.300 -0.347 0.000 0.980 33 V CB 2.410 33.910 31.823 -0.538 0.000 1.033 33 V HN -0.005 nan 8.190 nan 0.000 0.429 34 E N 1.644 121.572 120.200 -0.454 0.000 2.278 34 E HA 0.657 5.006 4.350 -0.001 0.000 0.272 34 E C -2.035 174.532 176.600 -0.056 0.000 0.890 34 E CA -0.514 55.730 56.400 -0.260 0.000 0.770 34 E CB 2.309 32.019 29.700 0.016 0.000 1.212 34 E HN 0.719 nan 8.360 nan 0.000 0.415 35 F N 2.080 122.122 119.950 0.152 0.000 2.546 35 F HA 0.619 5.145 4.527 -0.001 0.000 0.320 35 F C 0.446 176.203 175.800 -0.072 0.000 1.076 35 F CA -1.304 56.775 58.000 0.130 0.000 0.928 35 F CB 1.614 40.685 39.000 0.118 0.000 1.189 35 F HN 0.085 nan 8.300 nan 0.000 0.465 36 R N 1.443 121.967 120.500 0.039 0.000 2.637 36 R HA 0.717 5.056 4.340 -0.001 0.000 0.291 36 R C -1.464 174.836 176.300 -0.001 0.000 0.963 36 R CA -0.998 54.998 56.100 -0.174 0.000 0.901 36 R CB 2.319 32.306 30.300 -0.522 0.000 1.160 36 R HN 0.419 nan 8.270 nan 0.000 0.457 37 V N 2.924 122.816 119.914 -0.038 0.000 2.531 37 V HA 0.501 4.620 4.120 -0.001 0.000 0.301 37 V C -0.178 175.891 176.094 -0.041 0.000 1.034 37 V CA -0.812 61.481 62.300 -0.011 0.000 0.865 37 V CB 1.966 33.755 31.823 -0.056 0.000 0.995 37 V HN 0.597 nan 8.190 nan 0.000 0.424 38 V N 1.617 121.517 119.914 -0.024 0.000 3.040 38 V HA 1.157 5.276 4.120 -0.001 0.000 0.312 38 V C 0.072 176.157 176.094 -0.014 0.000 1.115 38 V CA -0.148 62.136 62.300 -0.027 0.000 0.998 38 V CB 1.611 33.417 31.823 -0.028 0.000 1.042 38 V HN 1.246 nan 8.190 nan 0.000 0.433 39 G N 0.691 109.485 108.800 -0.010 0.000 2.342 39 G HA2 0.542 4.501 3.960 -0.001 0.000 0.297 39 G HA3 0.542 4.501 3.960 -0.001 0.000 0.297 39 G C -0.253 174.650 174.900 0.005 0.000 1.313 39 G CA 0.199 45.299 45.100 -0.001 0.000 0.830 39 G HN 1.675 nan 8.290 nan 0.000 0.506 40 T N -2.278 112.285 114.554 0.014 0.000 3.293 40 T HA 0.566 4.915 4.350 -0.001 0.000 0.276 40 T C 0.944 175.651 174.700 0.012 0.000 1.003 40 T CA 1.091 63.202 62.100 0.017 0.000 0.916 40 T CB -0.084 68.804 68.868 0.032 0.000 1.134 40 T HN 2.281 nan 8.240 nan 0.000 0.530 41 S N 1.187 116.888 115.700 0.002 0.000 3.762 41 S HA -0.301 4.168 4.470 -0.001 0.000 0.627 41 S C 1.466 176.070 174.600 0.006 0.000 2.389 41 S CA 2.029 60.229 58.200 -0.001 0.000 3.978 41 S CB -1.454 61.746 63.200 0.001 0.000 0.234 41 S HN 1.585 nan 8.310 nan 0.000 0.960 42 V N 0.562 120.483 119.914 0.011 0.000 3.141 42 V HA 0.302 4.421 4.120 -0.001 0.000 0.265 42 V C 0.921 177.032 176.094 0.028 0.000 1.126 42 V CA 1.752 64.063 62.300 0.018 0.000 1.141 42 V CB -0.830 31.003 31.823 0.015 0.000 0.743 42 V HN 0.516 nan 8.190 nan 0.000 0.492 43 K N 1.979 122.396 120.400 0.029 0.000 2.249 43 K HA 0.562 4.881 4.320 -0.001 0.000 0.280 43 K C 0.088 176.721 176.600 0.055 0.000 1.033 43 K CA 0.139 56.448 56.287 0.038 0.000 0.946 43 K CB 1.165 33.683 32.500 0.031 0.000 1.005 43 K HN 0.571 nan 8.250 nan 0.000 0.469 44 M N -0.287 119.352 119.600 0.065 0.000 3.039 44 M HA 0.127 4.606 4.480 -0.001 0.000 0.442 44 M C -0.645 175.699 176.300 0.073 0.000 1.408 44 M CA -0.748 54.607 55.300 0.091 0.000 0.804 44 M CB 0.390 33.061 32.600 0.118 0.000 1.471 44 M HN 0.345 nan 8.290 nan 0.000 0.516 45 D N 0.777 121.209 120.400 0.053 0.000 2.368 45 D HA 0.149 4.788 4.640 -0.001 0.000 0.240 45 D C -2.028 174.292 176.300 0.035 0.000 1.169 45 D CA -1.089 52.934 54.000 0.039 0.000 0.906 45 D CB 0.635 41.454 40.800 0.031 0.000 1.187 45 D HN -0.022 nan 8.370 nan 0.000 0.435 46 P HA -0.184 nan 4.420 nan 0.000 0.216 46 P C 0.930 178.240 177.300 0.017 0.000 1.150 46 P CA 1.560 64.668 63.100 0.013 0.000 0.843 46 P CB 0.167 31.869 31.700 0.004 0.000 0.787 47 E N -0.888 119.323 120.200 0.018 0.000 2.047 47 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 47 E C 2.165 178.780 176.600 0.026 0.000 0.987 47 E CA 1.158 57.569 56.400 0.019 0.000 0.799 47 E CB -1.705 28.004 29.700 0.016 0.000 0.752 47 E HN 0.232 nan 8.360 nan 0.000 0.449 48 C N 0.466 119.785 119.300 0.032 0.000 2.413 48 C HA -0.081 4.378 4.460 -0.001 0.000 0.276 48 C C 2.721 177.746 174.990 0.058 0.000 1.236 48 C CA 0.618 59.661 59.018 0.042 0.000 1.735 48 C CB -0.778 26.989 27.740 0.046 0.000 2.031 48 C HN 0.251 nan 8.230 nan 0.000 0.474 49 V N 0.885 120.839 119.914 0.067 0.000 2.358 49 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 49 V C 2.437 178.567 176.094 0.060 0.000 1.047 49 V CA 2.318 64.674 62.300 0.093 0.000 1.035 49 V CB -0.807 31.060 31.823 0.073 0.000 0.658 49 V HN 0.654 nan 8.190 nan 0.000 0.452 50 E N 0.744 120.963 120.200 0.032 0.000 2.058 50 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 50 E C 2.195 178.814 176.600 0.032 0.000 0.997 50 E CA 1.584 57.997 56.400 0.022 0.000 0.801 50 E CB -0.333 29.376 29.700 0.014 0.000 0.746 50 E HN 0.530 nan 8.360 nan 0.000 0.450 51 A N 1.223 124.063 122.820 0.033 0.000 1.908 51 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 51 A C 2.458 180.065 177.584 0.037 0.000 1.181 51 A CA 2.106 54.161 52.037 0.030 0.000 0.627 51 A CB -1.040 17.977 19.000 0.027 0.000 0.818 51 A HN 0.467 nan 8.150 nan 0.000 0.445 52 A N -0.637 122.216 122.820 0.055 0.000 1.858 52 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 52 A C 2.231 179.856 177.584 0.068 0.000 1.190 52 A CA 1.938 54.015 52.037 0.067 0.000 0.617 52 A CB -1.062 18.004 19.000 0.110 0.000 0.827 52 A HN 0.459 nan 8.150 nan 0.000 0.443 53 V N 0.147 120.109 119.914 0.079 0.000 2.515 53 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 53 V C 2.381 178.501 176.094 0.044 0.000 1.058 53 V CA 2.169 64.510 62.300 0.068 0.000 1.064 53 V CB -0.857 30.998 31.823 0.053 0.000 0.675 53 V HN 0.616 nan 8.190 nan 0.000 0.461 54 E N -0.447 119.775 120.200 0.037 0.000 2.077 54 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 54 E C 2.293 178.907 176.600 0.022 0.000 0.989 54 E CA 1.383 57.801 56.400 0.030 0.000 0.800 54 E CB -0.200 29.516 29.700 0.026 0.000 0.746 54 E HN 0.519 nan 8.360 nan 0.000 0.452 55 M N 0.362 119.972 119.600 0.017 0.000 2.082 55 M HA -0.237 4.242 4.480 -0.001 0.000 0.258 55 M C 2.522 178.817 176.300 -0.008 0.000 1.069 55 M CA 1.676 56.978 55.300 0.003 0.000 1.102 55 M CB -0.346 32.254 32.600 0.001 0.000 1.336 55 M HN 0.152 nan 8.290 nan 0.000 0.404 56 A N 0.287 123.105 122.820 -0.005 0.000 1.877 56 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 56 A C 2.033 179.592 177.584 -0.043 0.000 1.186 56 A CA 1.419 53.438 52.037 -0.030 0.000 0.620 56 A CB -0.915 18.075 19.000 -0.016 0.000 0.822 56 A HN 0.482 nan 8.150 nan 0.000 0.443 57 L N -0.757 120.463 121.223 -0.005 0.000 2.093 57 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 57 L C 2.106 178.999 176.870 0.038 0.000 1.085 57 L CA 1.363 56.219 54.840 0.026 0.000 0.755 57 L CB -0.705 41.403 42.059 0.081 0.000 0.904 57 L HN 0.273 nan 8.230 nan 0.000 0.435 58 D N 0.531 120.947 120.400 0.027 0.000 2.097 58 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 58 D C 2.236 178.550 176.300 0.023 0.000 0.989 58 D CA 1.328 55.344 54.000 0.028 0.000 0.827 58 D CB -0.123 40.686 40.800 0.016 0.000 0.966 58 D HN 0.233 nan 8.370 nan 0.000 0.456 59 I N 0.727 121.296 120.570 -0.001 0.000 2.286 59 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 59 I C 2.341 178.488 176.117 0.050 0.000 1.115 59 I CA 0.959 62.255 61.300 -0.006 0.000 1.392 59 I CB -0.223 37.732 38.000 -0.075 0.000 1.065 59 I HN -0.044 nan 8.210 nan 0.000 0.418 60 A N 0.573 123.398 122.820 0.008 0.000 1.978 60 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 60 A C 2.189 179.832 177.584 0.098 0.000 1.170 60 A CA 1.585 53.604 52.037 -0.031 0.000 0.636 60 A CB -0.547 18.227 19.000 -0.377 0.000 0.810 60 A HN 0.488 nan 8.150 nan 0.000 0.448 61 E N 0.166 120.437 120.200 0.118 0.000 2.085 61 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 61 E C 1.109 177.772 176.600 0.106 0.000 0.994 61 E CA 1.438 57.915 56.400 0.129 0.000 0.801 61 E CB -0.296 29.461 29.700 0.094 0.000 0.743 61 E HN 0.682 nan 8.360 nan 0.000 0.453 62 D N -0.120 120.342 120.400 0.102 0.000 2.262 62 D HA -0.059 4.580 4.640 -0.001 0.000 0.212 62 D C 1.689 178.076 176.300 0.144 0.000 0.964 62 D CA 0.372 54.433 54.000 0.101 0.000 0.875 62 D CB -0.340 40.512 40.800 0.087 0.000 0.996 62 D HN 0.072 nan 8.370 nan 0.000 0.497 63 F N 1.599 121.538 119.950 -0.018 0.000 2.293 63 F HA 0.026 4.553 4.527 -0.001 0.000 0.297 63 F C 0.212 175.995 175.800 -0.028 0.000 1.089 63 F CA 0.658 58.636 58.000 -0.036 0.000 1.377 63 F CB 0.032 38.993 39.000 -0.065 0.000 1.051 63 F HN -0.182 nan 8.300 nan 0.000 0.511 64 E N 0.905 121.084 120.200 -0.034 0.000 2.240 64 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 64 E C -2.317 174.153 176.600 -0.216 0.000 1.385 64 E CA 0.042 56.411 56.400 -0.050 0.000 0.686 64 E CB -1.602 28.069 29.700 -0.049 0.000 1.125 64 E HN 0.272 nan 8.360 nan 0.000 0.359 65 P HA -0.015 nan 4.420 nan 0.000 0.272 65 P C 0.178 177.429 177.300 -0.082 0.000 1.223 65 P CA -0.009 62.924 63.100 -0.278 0.000 0.784 65 P CB 0.756 32.326 31.700 -0.217 0.000 0.923 66 D N 0.656 120.990 120.400 -0.109 0.000 2.194 66 D HA 0.026 4.665 4.640 -0.001 0.000 0.204 66 D C 0.664 177.113 176.300 0.249 0.000 0.964 66 D CA 1.510 55.560 54.000 0.084 0.000 0.846 66 D CB 0.081 40.959 40.800 0.129 0.000 0.962 66 D HN 0.474 nan 8.370 nan 0.000 0.490 67 F N -1.177 118.802 119.950 0.049 0.000 2.741 67 F HA 0.555 5.081 4.527 -0.002 0.000 0.313 67 F C -1.630 174.135 175.800 -0.059 0.000 1.153 67 F CA -1.358 56.666 58.000 0.041 0.000 0.931 67 F CB 1.132 40.160 39.000 0.046 0.000 1.335 67 F HN -0.397 nan 8.300 nan 0.000 0.460 68 I N 2.263 122.935 120.570 0.171 0.000 2.582 68 I HA 0.584 4.753 4.170 -0.001 0.000 0.292 68 I C -1.284 174.874 176.117 0.069 0.000 1.066 68 I CA -1.272 60.013 61.300 -0.024 0.000 1.053 68 I CB 2.260 40.254 38.000 -0.011 0.000 1.241 68 I HN 0.498 nan 8.210 nan 0.000 0.421 69 V N 5.911 125.751 119.914 -0.123 0.000 2.448 69 V HA 0.310 4.429 4.120 -0.001 0.000 0.295 69 V C -1.078 175.062 176.094 0.078 0.000 1.025 69 V CA -0.753 61.540 62.300 -0.012 0.000 0.859 69 V CB 1.740 33.436 31.823 -0.211 0.000 0.988 69 V HN 0.520 nan 8.190 nan 0.000 0.431 70 Y N 3.283 123.628 120.300 0.076 0.000 2.331 70 Y HA 0.765 5.314 4.550 -0.001 0.000 0.338 70 Y C 0.341 176.313 175.900 0.119 0.000 0.992 70 Y CA -0.362 57.788 58.100 0.084 0.000 1.121 70 Y CB 1.679 40.182 38.460 0.072 0.000 1.184 70 Y HN 0.716 nan 8.280 nan 0.000 0.469 71 G N 2.644 111.133 108.800 -0.517 0.000 2.617 71 G HA2 0.661 4.620 3.960 -0.001 0.000 0.306 71 G HA3 0.661 4.620 3.960 -0.001 0.000 0.306 71 G C -0.880 173.769 174.900 -0.419 0.000 1.360 71 G CA -0.406 44.531 45.100 -0.272 0.000 0.983 71 G HN 1.181 nan 8.290 nan 0.000 0.496 72 G N 1.087 109.812 108.800 -0.126 0.000 2.320 72 G HA2 0.529 4.488 3.960 -0.001 0.000 0.297 72 G HA3 0.529 4.488 3.960 -0.001 0.000 0.297 72 G C -3.464 171.492 174.900 0.094 0.000 1.344 72 G CA -0.740 44.340 45.100 -0.033 0.000 0.851 72 G HN 0.593 nan 8.290 nan 0.000 0.567 73 P HA 0.200 nan 4.420 nan 0.000 0.269 73 P C 0.173 177.548 177.300 0.124 0.000 1.209 73 P CA 0.183 63.349 63.100 0.109 0.000 0.776 73 P CB 0.405 32.164 31.700 0.099 0.000 0.876 74 N N 2.687 121.446 118.700 0.098 0.000 2.584 74 N HA -0.157 4.582 4.740 -0.001 0.000 0.291 74 N C -1.692 173.862 175.510 0.073 0.000 1.203 74 N CA 0.061 53.152 53.050 0.070 0.000 0.735 74 N CB -0.761 37.754 38.487 0.047 0.000 0.936 74 N HN 0.256 nan 8.380 nan 0.000 0.549 75 P HA -0.117 nan 4.420 nan 0.000 0.220 75 P C 0.883 178.183 177.300 0.001 0.000 1.144 75 P CA 1.993 65.123 63.100 0.050 0.000 0.800 75 P CB 0.089 31.810 31.700 0.036 0.000 0.772 76 A N -1.315 121.500 122.820 -0.008 0.000 2.169 76 A HA 0.366 4.685 4.320 -0.001 0.000 0.212 76 A C 1.301 178.869 177.584 -0.026 0.000 1.153 76 A CA 0.463 52.484 52.037 -0.027 0.000 0.756 76 A CB -0.848 18.130 19.000 -0.036 0.000 0.813 76 A HN 0.234 nan 8.150 nan 0.000 0.471 77 A N 0.224 123.037 122.820 -0.012 0.000 2.296 77 A HA 0.518 4.837 4.320 -0.001 0.000 0.264 77 A C -1.081 176.494 177.584 -0.015 0.000 1.097 77 A CA -0.959 51.069 52.037 -0.014 0.000 0.811 77 A CB -0.038 18.964 19.000 0.003 0.000 1.072 77 A HN 0.143 nan 8.150 nan 0.000 0.495 78 P HA -0.102 nan 4.420 nan 0.000 0.215 78 P C 1.651 178.941 177.300 -0.016 0.000 1.157 78 P CA 1.967 65.057 63.100 -0.016 0.000 0.868 78 P CB -0.012 31.682 31.700 -0.010 0.000 0.788 79 G N 0.556 109.357 108.800 0.001 0.000 2.484 79 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.215 79 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.215 79 G C -0.760 174.114 174.900 -0.043 0.000 1.219 79 G CA 1.151 46.254 45.100 0.005 0.000 0.791 79 G HN 0.253 nan 8.290 nan 0.000 0.550 80 P HA -0.039 nan 4.420 nan 0.000 0.218 80 P C 2.175 179.364 177.300 -0.185 0.000 1.148 80 P CA 1.594 64.601 63.100 -0.154 0.000 0.822 80 P CB -0.061 31.654 31.700 0.025 0.000 0.784 81 S N -0.493 115.151 115.700 -0.094 0.000 2.399 81 S HA -0.160 4.309 4.470 -0.001 0.000 0.231 81 S C 1.892 176.438 174.600 -0.089 0.000 1.022 81 S CA 1.373 59.526 58.200 -0.080 0.000 0.983 81 S CB -0.560 62.611 63.200 -0.049 0.000 0.803 81 S HN 0.106 nan 8.310 nan 0.000 0.480 82 K N 2.406 122.753 120.400 -0.089 0.000 2.057 82 K HA 0.159 4.479 4.320 -0.001 0.000 0.206 82 K C 1.976 178.509 176.600 -0.111 0.000 1.050 82 K CA 1.353 57.594 56.287 -0.075 0.000 0.935 82 K CB -0.837 31.634 32.500 -0.050 0.000 0.715 82 K HN 0.218 nan 8.250 nan 0.000 0.439 83 A N 0.931 123.624 122.820 -0.211 0.000 1.902 83 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 83 A C 2.167 179.627 177.584 -0.207 0.000 1.181 83 A CA 1.619 53.481 52.037 -0.291 0.000 0.623 83 A CB -0.473 18.085 19.000 -0.737 0.000 0.818 83 A HN 0.342 nan 8.150 nan 0.000 0.443 84 R N -0.646 119.734 120.500 -0.200 0.000 2.083 84 R HA -0.186 4.153 4.340 -0.001 0.000 0.237 84 R C 2.354 178.627 176.300 -0.046 0.000 1.137 84 R CA 1.651 57.693 56.100 -0.096 0.000 0.951 84 R CB -0.363 29.892 30.300 -0.075 0.000 0.851 84 R HN 0.828 nan 8.270 nan 0.000 0.434 85 E N 0.838 121.009 120.200 -0.049 0.000 2.051 85 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 85 E C 2.019 178.612 176.600 -0.011 0.000 0.991 85 E CA 1.378 57.763 56.400 -0.025 0.000 0.799 85 E CB -0.004 29.680 29.700 -0.027 0.000 0.748 85 E HN 0.259 nan 8.360 nan 0.000 0.449 86 M N 0.287 119.877 119.600 -0.017 0.000 2.117 86 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 86 M C 2.395 178.714 176.300 0.031 0.000 1.065 86 M CA 1.344 56.648 55.300 0.006 0.000 1.114 86 M CB -0.175 32.426 32.600 0.001 0.000 1.361 86 M HN 0.192 nan 8.290 nan 0.000 0.408 87 L N -0.472 120.767 121.223 0.027 0.000 2.109 87 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 87 L C 2.858 179.769 176.870 0.069 0.000 1.086 87 L CA 0.849 55.729 54.840 0.068 0.000 0.760 87 L CB -0.848 41.251 42.059 0.065 0.000 0.910 87 L HN 0.276 nan 8.230 nan 0.000 0.437 88 A N -0.298 122.546 122.820 0.041 0.000 1.902 88 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 88 A C 2.009 179.610 177.584 0.028 0.000 1.181 88 A CA 1.929 53.987 52.037 0.035 0.000 0.623 88 A CB -0.538 18.475 19.000 0.022 0.000 0.818 88 A HN 0.375 nan 8.150 nan 0.000 0.443 89 D N 0.230 120.644 120.400 0.024 0.000 2.219 89 D HA -0.053 4.586 4.640 -0.001 0.000 0.205 89 D C 1.393 177.704 176.300 0.018 0.000 0.970 89 D CA 1.067 55.077 54.000 0.017 0.000 0.851 89 D CB -0.101 40.708 40.800 0.015 0.000 0.943 89 D HN 0.561 nan 8.370 nan 0.000 0.488 90 S N 0.597 116.323 115.700 0.043 0.000 2.608 90 S HA 0.008 4.477 4.470 -0.001 0.000 0.261 90 S C 1.238 175.816 174.600 -0.037 0.000 1.314 90 S CA -0.503 57.725 58.200 0.047 0.000 0.992 90 S CB 1.234 64.543 63.200 0.182 0.000 0.935 90 S HN 0.217 nan 8.310 nan 0.000 0.564 91 E N -0.565 119.516 120.200 -0.199 0.000 2.427 91 E HA -0.024 4.325 4.350 -0.001 0.000 0.196 91 E C -0.682 175.693 176.600 -0.376 0.000 1.028 91 E CA 0.335 56.529 56.400 -0.344 0.000 0.864 91 E CB -0.392 28.998 29.700 -0.516 0.000 0.813 91 E HN 0.723 nan 8.360 nan 0.000 0.514 92 Y N 1.824 122.147 120.300 0.038 0.000 2.313 92 Y HA 0.326 4.875 4.550 -0.001 0.000 0.332 92 Y C -2.054 173.888 175.900 0.070 0.000 1.071 92 Y CA -3.337 54.795 58.100 0.054 0.000 1.169 92 Y CB 0.515 39.008 38.460 0.055 0.000 1.192 92 Y HN -0.095 nan 8.280 nan 0.000 0.487 93 P HA 0.190 nan 4.420 nan 0.000 0.265 93 P C -0.972 176.463 177.300 0.224 0.000 1.187 93 P CA 0.211 63.419 63.100 0.181 0.000 0.766 93 P CB 0.643 32.445 31.700 0.170 0.000 0.820 94 A N 2.497 125.415 122.820 0.162 0.000 2.475 94 A HA 0.664 4.984 4.320 -0.001 0.000 0.301 94 A C -1.239 176.427 177.584 0.137 0.000 1.059 94 A CA -0.556 51.584 52.037 0.171 0.000 0.710 94 A CB 1.427 20.520 19.000 0.154 0.000 1.288 94 A HN 0.290 nan 8.150 nan 0.000 0.408 95 V N 2.988 123.004 119.914 0.170 0.000 2.604 95 V HA 0.452 4.571 4.120 -0.001 0.000 0.305 95 V C -0.763 175.465 176.094 0.224 0.000 1.043 95 V CA -0.573 61.821 62.300 0.157 0.000 0.888 95 V CB 1.681 33.592 31.823 0.146 0.000 0.995 95 V HN 0.702 nan 8.190 nan 0.000 0.429 96 I N 5.341 126.050 120.570 0.230 0.000 2.312 96 I HA 0.417 4.586 4.170 -0.001 0.000 0.290 96 I C -0.093 176.186 176.117 0.270 0.000 1.008 96 I CA -0.480 60.988 61.300 0.281 0.000 1.226 96 I CB 1.387 39.534 38.000 0.245 0.000 1.371 96 I HN 0.368 nan 8.210 nan 0.000 0.468 97 I N 5.574 126.304 120.570 0.267 0.000 2.315 97 I HA 0.563 4.732 4.170 -0.001 0.000 0.291 97 I C 0.722 176.955 176.117 0.193 0.000 1.006 97 I CA 0.170 61.605 61.300 0.224 0.000 1.265 97 I CB 1.359 39.497 38.000 0.230 0.000 1.387 97 I HN 0.717 nan 8.210 nan 0.000 0.475 98 G N 5.928 114.831 108.800 0.171 0.000 2.846 98 G HA2 0.560 4.519 3.960 -0.001 0.000 0.299 98 G HA3 0.560 4.519 3.960 -0.001 0.000 0.299 98 G C -1.571 173.399 174.900 0.118 0.000 1.242 98 G CA -0.310 44.874 45.100 0.141 0.000 0.800 98 G HN 0.519 nan 8.290 nan 0.000 0.538 99 D N -1.633 118.824 120.400 0.096 0.000 2.689 99 D HA 0.601 5.240 4.640 -0.001 0.000 0.255 99 D C 1.466 177.801 176.300 0.059 0.000 1.113 99 D CA 0.124 54.173 54.000 0.083 0.000 1.115 99 D CB 1.008 41.862 40.800 0.090 0.000 1.334 99 D HN 0.659 nan 8.370 nan 0.000 0.621 100 A N -0.414 122.438 122.820 0.053 0.000 1.917 100 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 100 A C -0.531 177.063 177.584 0.017 0.000 1.182 100 A CA 1.871 53.929 52.037 0.035 0.000 0.633 100 A CB -1.919 17.104 19.000 0.038 0.000 0.819 100 A HN 0.549 nan 8.150 nan 0.000 0.448 101 P HA -0.107 nan 4.420 nan 0.000 0.220 101 P C 1.551 178.843 177.300 -0.013 0.000 1.144 101 P CA 1.544 64.645 63.100 0.003 0.000 0.800 101 P CB -0.413 31.294 31.700 0.011 0.000 0.772 102 G N -0.277 108.518 108.800 -0.007 0.000 2.479 102 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 102 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 102 G C 1.417 176.260 174.900 -0.094 0.000 1.115 102 G CA 0.282 45.359 45.100 -0.039 0.000 0.757 102 G HN 0.264 nan 8.290 nan 0.000 0.560 103 L N -0.367 120.810 121.223 -0.076 0.000 2.187 103 L HA -0.099 4.240 4.340 -0.001 0.000 0.213 103 L C 2.870 179.687 176.870 -0.089 0.000 1.100 103 L CA 1.143 55.927 54.840 -0.094 0.000 0.765 103 L CB -0.252 41.778 42.059 -0.049 0.000 0.904 103 L HN 0.222 nan 8.230 nan 0.000 0.437 104 K N -0.307 120.054 120.400 -0.066 0.000 2.211 104 K HA -0.141 4.178 4.320 -0.001 0.000 0.204 104 K C 1.318 177.876 176.600 -0.069 0.000 1.047 104 K CA 1.428 57.680 56.287 -0.058 0.000 0.935 104 K CB 0.018 32.490 32.500 -0.047 0.000 0.728 104 K HN 0.363 nan 8.250 nan 0.000 0.452 105 V N -2.569 117.290 119.914 -0.092 0.000 3.085 105 V HA 0.217 4.336 4.120 -0.001 0.000 0.345 105 V C 1.289 177.293 176.094 -0.149 0.000 1.397 105 V CA -0.433 61.810 62.300 -0.094 0.000 1.165 105 V CB 0.420 32.200 31.823 -0.072 0.000 1.153 105 V HN 0.025 nan 8.190 nan 0.000 0.495 106 K N 1.172 121.447 120.400 -0.208 0.000 2.002 106 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 106 K C 1.675 178.167 176.600 -0.180 0.000 1.048 106 K CA 2.385 58.458 56.287 -0.357 0.000 0.930 106 K CB -0.040 32.267 32.500 -0.322 0.000 0.714 106 K HN 0.489 nan 8.250 nan 0.000 0.438 107 D N 0.333 120.682 120.400 -0.084 0.000 2.144 107 D HA -0.170 4.469 4.640 -0.001 0.000 0.200 107 D C 1.754 178.048 176.300 -0.010 0.000 0.978 107 D CA 1.027 55.014 54.000 -0.022 0.000 0.833 107 D CB -0.095 40.695 40.800 -0.016 0.000 0.961 107 D HN 0.409 nan 8.370 nan 0.000 0.470 108 E N 0.073 120.255 120.200 -0.030 0.000 2.058 108 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 108 E C 2.134 178.734 176.600 -0.001 0.000 0.997 108 E CA 0.892 57.282 56.400 -0.018 0.000 0.801 108 E CB -0.010 29.671 29.700 -0.031 0.000 0.746 108 E HN 0.183 nan 8.360 nan 0.000 0.450 109 M N 0.308 119.902 119.600 -0.010 0.000 2.108 109 M HA -0.190 4.289 4.480 -0.001 0.000 0.261 109 M C 2.115 178.479 176.300 0.108 0.000 1.066 109 M CA 1.586 56.914 55.300 0.047 0.000 1.107 109 M CB -0.239 32.386 32.600 0.041 0.000 1.356 109 M HN 0.142 nan 8.290 nan 0.000 0.406 110 E N 0.077 120.352 120.200 0.125 0.000 2.077 110 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 110 E C 1.848 178.488 176.600 0.066 0.000 0.989 110 E CA 1.130 57.606 56.400 0.128 0.000 0.800 110 E CB -0.165 29.617 29.700 0.136 0.000 0.746 110 E HN 0.578 nan 8.360 nan 0.000 0.452 111 E N 0.821 121.047 120.200 0.044 0.000 2.153 111 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 111 E C 1.982 178.597 176.600 0.025 0.000 0.988 111 E CA 0.765 57.181 56.400 0.026 0.000 0.811 111 E CB 0.052 29.761 29.700 0.015 0.000 0.746 111 E HN 0.249 nan 8.360 nan 0.000 0.466 112 Q N -0.873 118.945 119.800 0.030 0.000 2.437 112 Q HA -0.031 4.309 4.340 -0.001 0.000 0.210 112 Q C 0.968 176.988 176.000 0.035 0.000 0.972 112 Q CA 0.605 56.425 55.803 0.028 0.000 0.903 112 Q CB 0.385 29.140 28.738 0.028 0.000 0.967 112 Q HN 0.414 nan 8.270 nan 0.000 0.486 113 G N 0.589 109.414 108.800 0.042 0.000 2.147 113 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 113 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 113 G C -0.227 174.701 174.900 0.047 0.000 1.005 113 G CA -0.103 45.019 45.100 0.037 0.000 0.713 113 G HN 0.205 nan 8.290 nan 0.000 0.515 114 L N 0.265 121.532 121.223 0.073 0.000 2.334 114 L HA 0.738 5.078 4.340 -0.001 0.000 0.275 114 L C 1.297 178.224 176.870 0.096 0.000 1.036 114 L CA -0.549 54.345 54.840 0.090 0.000 0.807 114 L CB 1.593 43.719 42.059 0.111 0.000 1.231 114 L HN 0.192 nan 8.230 nan 0.000 0.438 115 G N 0.706 109.531 108.800 0.042 0.000 2.562 115 G HA2 0.471 4.430 3.960 -0.001 0.000 0.275 115 G HA3 0.471 4.430 3.960 -0.001 0.000 0.275 115 G C -1.402 173.534 174.900 0.059 0.000 1.196 115 G CA -0.084 44.977 45.100 -0.064 0.000 0.908 115 G HN 0.642 nan 8.290 nan 0.000 0.524 116 Y N -2.227 118.065 120.300 -0.012 0.000 2.592 116 Y HA 0.690 5.239 4.550 -0.001 0.000 0.334 116 Y C -1.074 174.814 175.900 -0.021 0.000 1.136 116 Y CA -1.655 56.451 58.100 0.010 0.000 1.042 116 Y CB 1.384 39.860 38.460 0.026 0.000 1.325 116 Y HN 0.403 nan 8.280 nan 0.000 0.457 117 I N 4.321 125.004 120.570 0.188 0.000 2.476 117 I HA 0.348 4.517 4.170 -0.001 0.000 0.281 117 I C -1.251 174.983 176.117 0.195 0.000 1.040 117 I CA -0.632 60.745 61.300 0.127 0.000 1.094 117 I CB 1.662 39.675 38.000 0.021 0.000 1.219 117 I HN 0.535 nan 8.210 nan 0.000 0.450 118 L N 6.964 128.314 121.223 0.212 0.000 2.280 118 L HA 0.516 4.855 4.340 -0.001 0.000 0.287 118 L C -0.491 176.446 176.870 0.112 0.000 1.023 118 L CA -0.880 54.048 54.840 0.147 0.000 0.819 118 L CB 1.829 43.951 42.059 0.105 0.000 1.212 118 L HN 0.273 nan 8.230 nan 0.000 0.420 119 V N 4.162 124.139 119.914 0.105 0.000 2.294 119 V HA 0.182 4.301 4.120 -0.001 0.000 0.272 119 V C 0.906 177.044 176.094 0.073 0.000 1.027 119 V CA -0.555 61.799 62.300 0.090 0.000 0.823 119 V CB 1.019 32.907 31.823 0.109 0.000 1.030 119 V HN 0.729 nan 8.190 nan 0.000 0.457 120 K N 4.314 124.749 120.400 0.058 0.000 2.057 120 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 120 K C -0.762 175.865 176.600 0.045 0.000 1.050 120 K CA 1.369 57.685 56.287 0.049 0.000 0.935 120 K CB -0.662 31.861 32.500 0.039 0.000 0.715 120 K HN 0.523 nan 8.250 nan 0.000 0.439 121 P HA -0.105 nan 4.420 nan 0.000 0.234 121 P C -0.297 177.020 177.300 0.027 0.000 1.167 121 P CA 0.829 63.940 63.100 0.018 0.000 0.763 121 P CB 0.040 31.734 31.700 -0.009 0.000 0.835 122 D N 0.689 121.121 120.400 0.053 0.000 2.600 122 D HA 0.196 4.835 4.640 -0.001 0.000 0.226 122 D C -0.017 176.351 176.300 0.115 0.000 1.119 122 D CA -0.047 54.002 54.000 0.083 0.000 1.051 122 D CB -0.502 40.361 40.800 0.105 0.000 1.106 122 D HN 0.017 nan 8.370 nan 0.000 0.491 123 A N 3.200 126.101 122.820 0.135 0.000 2.354 123 A HA 0.302 4.621 4.320 -0.001 0.000 0.269 123 A C 0.638 178.341 177.584 0.199 0.000 1.109 123 A CA -0.554 51.580 52.037 0.162 0.000 0.800 123 A CB 0.499 19.601 19.000 0.170 0.000 1.045 123 A HN 0.617 nan 8.150 nan 0.000 0.489 124 M N 2.462 122.140 119.600 0.129 0.000 2.249 124 M HA 0.263 4.742 4.480 -0.001 0.000 0.340 124 M C -0.288 175.994 176.300 -0.031 0.000 1.166 124 M CA -0.406 54.935 55.300 0.068 0.000 1.115 124 M CB 0.056 32.709 32.600 0.088 0.000 1.606 124 M HN 0.655 nan 8.290 nan 0.000 0.448 125 L N 3.932 125.006 121.223 -0.248 0.000 2.567 125 L HA 0.702 5.041 4.340 -0.001 0.000 0.238 125 L C 0.568 177.378 176.870 -0.100 0.000 1.168 125 L CA -0.496 54.027 54.840 -0.529 0.000 0.817 125 L CB -0.566 40.873 42.059 -1.032 0.000 1.409 125 L HN 0.690 nan 8.230 nan 0.000 0.502 126 G N -0.428 108.479 108.800 0.178 0.000 3.343 126 G HA2 0.491 4.450 3.960 -0.001 0.000 0.279 126 G HA3 0.491 4.450 3.960 -0.001 0.000 0.279 126 G C 0.153 175.076 174.900 0.039 0.000 0.919 126 G CA 0.033 45.193 45.100 0.099 0.000 1.812 126 G HN 0.990 nan 8.290 nan 0.000 0.584 127 A N 3.142 125.922 122.820 -0.067 0.000 3.063 127 A HA 0.490 4.809 4.320 -0.001 0.000 0.263 127 A C 0.623 178.133 177.584 -0.124 0.000 1.736 127 A CA -0.354 51.633 52.037 -0.084 0.000 1.408 127 A CB -0.047 18.891 19.000 -0.104 0.000 1.108 127 A HN 0.383 nan 8.150 nan 0.000 0.621 128 R N 0.406 120.872 120.500 -0.057 0.000 2.534 128 R HA 0.305 4.644 4.340 -0.001 0.000 0.301 128 R C 0.955 177.272 176.300 0.029 0.000 0.961 128 R CA -0.708 55.355 56.100 -0.061 0.000 0.871 128 R CB 1.245 31.521 30.300 -0.039 0.000 1.170 128 R HN 0.760 nan 8.270 nan 0.000 0.446 129 R N 1.531 122.040 120.500 0.015 0.000 2.139 129 R HA -0.188 4.151 4.340 -0.001 0.000 0.243 129 R C 0.428 176.758 176.300 0.050 0.000 1.145 129 R CA 1.986 58.100 56.100 0.022 0.000 0.976 129 R CB 0.300 30.612 30.300 0.020 0.000 0.866 129 R HN 0.521 nan 8.270 nan 0.000 0.449 130 E N -1.125 119.141 120.200 0.109 0.000 2.338 130 E HA -0.131 4.218 4.350 -0.001 0.000 0.197 130 E C 0.968 177.658 176.600 0.149 0.000 1.007 130 E CA 1.047 57.516 56.400 0.116 0.000 0.849 130 E CB -0.020 29.764 29.700 0.140 0.000 0.774 130 E HN 0.390 nan 8.360 nan 0.000 0.506 131 F N -0.751 119.184 119.950 -0.025 0.000 2.531 131 F HA 0.293 4.819 4.527 -0.002 0.000 0.273 131 F C 0.126 175.869 175.800 -0.094 0.000 0.960 131 F CA -0.440 57.518 58.000 -0.071 0.000 1.207 131 F CB 0.420 39.355 39.000 -0.109 0.000 1.012 131 F HN -0.122 nan 8.300 nan 0.000 0.738 132 L N 3.403 124.518 121.223 -0.180 0.000 2.334 132 L HA 0.258 4.597 4.340 -0.001 0.000 0.286 132 L C -0.416 176.355 176.870 -0.166 0.000 1.108 132 L CA -0.286 54.394 54.840 -0.266 0.000 0.875 132 L CB -0.618 41.379 42.059 -0.103 0.000 1.246 132 L HN 0.284 nan 8.230 nan 0.000 0.439 133 D N 3.889 124.170 120.400 -0.198 0.000 2.487 133 D HA 0.394 5.033 4.640 -0.001 0.000 0.262 133 D C -2.131 174.116 176.300 -0.088 0.000 1.130 133 D CA -2.125 51.806 54.000 -0.114 0.000 1.038 133 D CB 0.400 41.139 40.800 -0.102 0.000 1.142 133 D HN 0.121 nan 8.370 nan 0.000 0.575 134 P HA -0.138 nan 4.420 nan 0.000 0.216 134 P C 1.709 178.993 177.300 -0.026 0.000 1.153 134 P CA 0.899 63.980 63.100 -0.031 0.000 0.858 134 P CB 0.170 31.858 31.700 -0.022 0.000 0.789 135 V N -0.004 119.888 119.914 -0.038 0.000 2.287 135 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 135 V C 2.568 178.647 176.094 -0.024 0.000 1.053 135 V CA 2.226 64.510 62.300 -0.027 0.000 1.027 135 V CB -1.106 30.696 31.823 -0.035 0.000 0.646 135 V HN 0.128 nan 8.190 nan 0.000 0.447 136 E N -0.203 119.948 120.200 -0.083 0.000 2.077 136 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 136 E C 2.120 178.751 176.600 0.053 0.000 0.989 136 E CA 1.466 57.811 56.400 -0.092 0.000 0.800 136 E CB -0.432 29.033 29.700 -0.391 0.000 0.746 136 E HN 0.400 nan 8.360 nan 0.000 0.452 137 M N 0.141 119.752 119.600 0.017 0.000 2.108 137 M HA -0.171 4.308 4.480 -0.001 0.000 0.261 137 M C 2.026 178.397 176.300 0.117 0.000 1.066 137 M CA 2.185 57.529 55.300 0.073 0.000 1.107 137 M CB -0.719 31.892 32.600 0.020 0.000 1.356 137 M HN 0.209 nan 8.290 nan 0.000 0.406 138 A N 0.413 123.277 122.820 0.074 0.000 1.898 138 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 138 A C 2.120 179.755 177.584 0.086 0.000 1.181 138 A CA 1.378 53.457 52.037 0.071 0.000 0.620 138 A CB -0.815 18.208 19.000 0.039 0.000 0.819 138 A HN 0.593 nan 8.150 nan 0.000 0.442 139 I N -1.879 118.746 120.570 0.091 0.000 2.163 139 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 139 I C 2.483 178.670 176.117 0.117 0.000 1.085 139 I CA 2.020 63.376 61.300 0.094 0.000 1.347 139 I CB -0.470 37.590 38.000 0.100 0.000 1.044 139 I HN 0.558 nan 8.210 nan 0.000 0.408 140 Y N 1.985 122.301 120.300 0.025 0.000 2.128 140 Y HA -0.294 4.255 4.550 -0.002 0.000 0.284 140 Y C 2.478 178.352 175.900 -0.044 0.000 1.154 140 Y CA 1.805 59.864 58.100 -0.068 0.000 1.149 140 Y CB -0.334 38.013 38.460 -0.187 0.000 0.976 140 Y HN 0.175 nan 8.280 nan 0.000 0.505 141 N N 0.278 119.103 118.700 0.209 0.000 2.223 141 N HA -0.199 4.540 4.740 -0.001 0.000 0.185 141 N C 1.898 177.419 175.510 0.017 0.000 1.016 141 N CA 1.182 54.302 53.050 0.117 0.000 0.863 141 N CB -0.327 38.245 38.487 0.141 0.000 0.983 141 N HN 0.537 nan 8.380 nan 0.000 0.429 142 A N 1.452 124.282 122.820 0.015 0.000 1.873 142 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 142 A C 1.859 179.414 177.584 -0.048 0.000 1.186 142 A CA 1.451 53.488 52.037 0.001 0.000 0.616 142 A CB -0.348 18.660 19.000 0.014 0.000 0.823 142 A HN 0.119 nan 8.150 nan 0.000 0.442 143 D N -0.409 119.929 120.400 -0.104 0.000 2.097 143 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 143 D C 1.872 178.043 176.300 -0.214 0.000 0.989 143 D CA 1.365 55.271 54.000 -0.156 0.000 0.827 143 D CB -0.456 40.226 40.800 -0.197 0.000 0.966 143 D HN 0.331 nan 8.370 nan 0.000 0.456 144 L N 0.461 121.493 121.223 -0.318 0.000 2.046 144 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 144 L C 2.270 179.043 176.870 -0.161 0.000 1.077 144 L CA 1.503 56.174 54.840 -0.282 0.000 0.747 144 L CB -0.496 41.379 42.059 -0.306 0.000 0.896 144 L HN 0.007 nan 8.230 nan 0.000 0.432 145 M N -1.000 118.558 119.600 -0.069 0.000 2.117 145 M HA -0.257 4.223 4.480 -0.001 0.000 0.262 145 M C 2.240 178.505 176.300 -0.058 0.000 1.065 145 M CA 1.966 57.276 55.300 0.015 0.000 1.114 145 M CB -0.138 32.532 32.600 0.118 0.000 1.361 145 M HN 0.206 nan 8.290 nan 0.000 0.408 146 K N 0.117 120.484 120.400 -0.055 0.000 2.057 146 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 146 K C 1.478 178.019 176.600 -0.098 0.000 1.049 146 K CA 1.884 58.141 56.287 -0.051 0.000 0.931 146 K CB -0.871 31.607 32.500 -0.037 0.000 0.714 146 K HN 0.326 nan 8.250 nan 0.000 0.440 147 V N 1.077 120.909 119.914 -0.137 0.000 2.261 147 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 147 V C 2.331 178.291 176.094 -0.223 0.000 1.047 147 V CA 1.951 64.164 62.300 -0.145 0.000 1.015 147 V CB -0.433 31.302 31.823 -0.148 0.000 0.642 147 V HN 0.279 nan 8.190 nan 0.000 0.446 148 L N -0.271 120.713 121.223 -0.398 0.000 2.141 148 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 148 L C 2.590 178.946 176.870 -0.857 0.000 1.094 148 L CA 1.259 55.667 54.840 -0.719 0.000 0.763 148 L CB -0.720 40.655 42.059 -1.140 0.000 0.908 148 L HN 0.358 nan 8.230 nan 0.000 0.437 149 A N 0.122 122.586 122.820 -0.594 0.000 1.843 149 A HA 0.038 4.357 4.320 -0.001 0.000 0.213 149 A C 2.460 180.023 177.584 -0.035 0.000 1.202 149 A CA 1.214 53.160 52.037 -0.151 0.000 0.607 149 A CB -0.686 18.384 19.000 0.117 0.000 0.847 149 A HN 0.305 nan 8.150 nan 0.000 0.445 150 A N -0.256 122.554 122.820 -0.016 0.000 2.066 150 A HA 0.014 4.333 4.320 -0.001 0.000 0.218 150 A C 2.204 179.886 177.584 0.163 0.000 1.157 150 A CA 2.081 54.158 52.037 0.067 0.000 0.670 150 A CB -1.094 17.945 19.000 0.065 0.000 0.804 150 A HN 0.716 nan 8.150 nan 0.000 0.453 151 T N -4.689 109.929 114.554 0.106 0.000 3.088 151 T HA 0.363 4.712 4.350 -0.001 0.000 0.259 151 T C 1.469 176.295 174.700 0.210 0.000 1.122 151 T CA 1.200 63.442 62.100 0.237 0.000 1.095 151 T CB 0.049 68.966 68.868 0.081 0.000 0.930 151 T HN 1.575 nan 8.240 nan 0.000 0.508 152 G N 0.153 108.977 108.800 0.040 0.000 2.176 152 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.232 152 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.232 152 G C 0.879 175.788 174.900 0.015 0.000 0.986 152 G CA 0.139 45.226 45.100 -0.021 0.000 0.643 152 G HN 0.468 nan 8.290 nan 0.000 0.522 153 V N 0.577 120.482 119.914 -0.014 0.000 2.332 153 V HA -0.116 4.004 4.120 -0.001 0.000 0.248 153 V C 2.412 178.589 176.094 0.138 0.000 1.055 153 V CA 2.497 64.802 62.300 0.007 0.000 1.038 153 V CB -0.729 31.045 31.823 -0.081 0.000 0.651 153 V HN 0.517 nan 8.190 nan 0.000 0.450 154 F N -0.368 119.606 119.950 0.039 0.000 2.216 154 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 154 F C 2.738 178.566 175.800 0.047 0.000 1.085 154 F CA 1.228 59.257 58.000 0.049 0.000 1.326 154 F CB -0.158 38.868 39.000 0.044 0.000 1.027 154 F HN 0.024 nan 8.300 nan 0.000 0.497 155 R N 0.358 120.980 120.500 0.203 0.000 2.115 155 R HA -0.119 4.220 4.340 -0.001 0.000 0.230 155 R C 2.018 178.369 176.300 0.085 0.000 1.111 155 R CA 1.008 57.172 56.100 0.106 0.000 0.976 155 R CB -0.240 30.078 30.300 0.030 0.000 0.870 155 R HN 0.122 nan 8.270 nan 0.000 0.445 156 V N 0.066 120.029 119.914 0.083 0.000 2.343 156 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 156 V C 2.298 178.425 176.094 0.055 0.000 1.051 156 V CA 1.538 63.869 62.300 0.052 0.000 1.036 156 V CB -0.262 31.587 31.823 0.044 0.000 0.654 156 V HN 0.146 nan 8.190 nan 0.000 0.451 157 V N -0.107 119.878 119.914 0.118 0.000 2.358 157 V HA -0.322 3.797 4.120 -0.001 0.000 0.246 157 V C 2.448 178.650 176.094 0.181 0.000 1.047 157 V CA 2.308 64.684 62.300 0.127 0.000 1.035 157 V CB -0.748 31.221 31.823 0.242 0.000 0.658 157 V HN 0.630 nan 8.190 nan 0.000 0.452 158 Q N 0.305 120.225 119.800 0.199 0.000 2.030 158 Q HA -0.298 4.042 4.340 -0.001 0.000 0.204 158 Q C 2.242 178.360 176.000 0.197 0.000 0.986 158 Q CA 2.414 58.355 55.803 0.230 0.000 0.843 158 Q CB -0.154 28.689 28.738 0.175 0.000 0.904 158 Q HN 0.737 nan 8.270 nan 0.000 0.420 159 E N -0.047 120.216 120.200 0.105 0.000 2.110 159 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 159 E C 1.932 178.545 176.600 0.021 0.000 0.988 159 E CA 0.916 57.353 56.400 0.062 0.000 0.804 159 E CB -0.144 29.569 29.700 0.022 0.000 0.745 159 E HN 0.505 nan 8.360 nan 0.000 0.458 160 A N 0.578 123.365 122.820 -0.056 0.000 1.902 160 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 160 A C 1.907 179.357 177.584 -0.222 0.000 1.181 160 A CA 1.157 53.075 52.037 -0.197 0.000 0.623 160 A CB -0.743 18.052 19.000 -0.342 0.000 0.818 160 A HN 0.212 nan 8.150 nan 0.000 0.443 161 F N 0.025 119.988 119.950 0.021 0.000 2.206 161 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 161 F C 2.093 177.943 175.800 0.084 0.000 1.090 161 F CA 1.001 59.021 58.000 0.034 0.000 1.323 161 F CB -0.036 39.045 39.000 0.136 0.000 1.028 161 F HN 0.176 nan 8.300 nan 0.000 0.492 162 D N 0.363 120.939 120.400 0.293 0.000 2.144 162 D HA -0.148 4.491 4.640 -0.001 0.000 0.199 162 D C 1.980 178.368 176.300 0.146 0.000 0.984 162 D CA 1.164 55.309 54.000 0.241 0.000 0.834 162 D CB -0.296 40.652 40.800 0.247 0.000 0.955 162 D HN 0.381 nan 8.370 nan 0.000 0.465 163 E N 0.083 120.329 120.200 0.077 0.000 2.051 163 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 163 E C 2.046 178.651 176.600 0.008 0.000 0.991 163 E CA 0.378 56.793 56.400 0.024 0.000 0.799 163 E CB -0.066 29.621 29.700 -0.023 0.000 0.748 163 E HN 0.090 nan 8.360 nan 0.000 0.449 164 L N 0.955 122.159 121.223 -0.032 0.000 2.083 164 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 164 L C 2.020 178.898 176.870 0.013 0.000 1.083 164 L CA 1.428 56.200 54.840 -0.113 0.000 0.752 164 L CB -0.175 41.679 42.059 -0.341 0.000 0.899 164 L HN 0.131 nan 8.230 nan 0.000 0.433 165 I N -0.704 119.964 120.570 0.163 0.000 2.179 165 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 165 I C 2.368 178.590 176.117 0.176 0.000 1.088 165 I CA 1.019 62.495 61.300 0.293 0.000 1.357 165 I CB -0.371 37.829 38.000 0.333 0.000 1.051 165 I HN 0.265 nan 8.210 nan 0.000 0.409 166 E N 1.027 121.300 120.200 0.121 0.000 2.110 166 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 166 E C 2.108 178.747 176.600 0.065 0.000 0.988 166 E CA 1.073 57.523 56.400 0.083 0.000 0.804 166 E CB -0.244 29.496 29.700 0.065 0.000 0.745 166 E HN 0.487 nan 8.360 nan 0.000 0.458 167 K N 0.547 120.979 120.400 0.053 0.000 2.097 167 K HA -0.018 4.301 4.320 -0.001 0.000 0.205 167 K C 2.156 178.794 176.600 0.063 0.000 1.050 167 K CA 0.968 57.278 56.287 0.039 0.000 0.938 167 K CB -0.216 32.290 32.500 0.011 0.000 0.718 167 K HN 0.048 nan 8.250 nan 0.000 0.442 168 A N 2.213 125.098 122.820 0.109 0.000 1.978 168 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 168 A C 1.930 179.570 177.584 0.093 0.000 1.170 168 A CA 1.524 53.648 52.037 0.145 0.000 0.636 168 A CB -0.308 18.852 19.000 0.267 0.000 0.810 168 A HN 0.253 nan 8.150 nan 0.000 0.448 169 K N -0.203 120.244 120.400 0.080 0.000 2.439 169 K HA -0.027 4.293 4.320 -0.001 0.000 0.197 169 K C -0.100 176.521 176.600 0.034 0.000 1.041 169 K CA 0.697 57.014 56.287 0.049 0.000 0.970 169 K CB 0.155 32.682 32.500 0.046 0.000 0.773 169 K HN 0.398 nan 8.250 nan 0.000 0.479 170 E N 1.200 121.422 120.200 0.035 0.000 2.598 170 E HA 0.024 4.373 4.350 -0.001 0.000 0.233 170 E C -0.370 176.244 176.600 0.024 0.000 1.173 170 E CA -0.111 56.304 56.400 0.024 0.000 1.473 170 E CB 0.422 30.134 29.700 0.020 0.000 1.398 170 E HN 0.097 nan 8.360 nan 0.000 0.431 171 D N 1.494 121.910 120.400 0.027 0.000 4.246 171 D HA -0.279 4.361 4.640 -0.001 0.000 0.260 171 D C -0.178 176.142 176.300 0.033 0.000 1.535 171 D CA 2.032 56.048 54.000 0.027 0.000 2.002 171 D CB -0.454 40.355 40.800 0.016 0.000 1.154 171 D HN 0.276 nan 8.370 nan 0.000 0.686 172 E N 0.562 120.777 120.200 0.024 0.000 1.858 172 E HA 0.248 4.597 4.350 -0.001 0.000 0.278 172 E C -0.119 176.495 176.600 0.023 0.000 1.172 172 E CA 0.080 56.492 56.400 0.019 0.000 1.127 172 E CB -0.294 29.412 29.700 0.010 0.000 1.084 172 E HN 0.424 nan 8.360 nan 0.000 0.455 173 I N 2.772 123.365 120.570 0.039 0.000 2.406 173 I HA 0.001 4.170 4.170 -0.001 0.000 0.293 173 I C 0.560 176.689 176.117 0.021 0.000 1.101 173 I CA -0.154 61.167 61.300 0.034 0.000 1.334 173 I CB 0.058 38.101 38.000 0.071 0.000 1.421 173 I HN 0.327 nan 8.210 nan 0.000 0.513 174 S N 3.842 119.544 115.700 0.003 0.000 2.722 174 S HA 0.327 4.796 4.470 -0.001 0.000 0.292 174 S C 0.881 175.475 174.600 -0.011 0.000 1.135 174 S CA -0.803 57.395 58.200 -0.002 0.000 1.003 174 S CB 1.805 65.002 63.200 -0.006 0.000 1.067 174 S HN 0.611 nan 8.310 nan 0.000 0.546 175 E N 0.654 120.849 120.200 -0.008 0.000 2.130 175 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 175 E C 1.422 178.003 176.600 -0.032 0.000 0.998 175 E CA 0.974 57.365 56.400 -0.014 0.000 0.806 175 E CB -0.213 29.483 29.700 -0.005 0.000 0.738 175 E HN 0.546 nan 8.360 nan 0.000 0.459 176 N N 0.934 119.617 118.700 -0.029 0.000 2.289 176 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 176 N C 1.012 176.489 175.510 -0.055 0.000 1.016 176 N CA 0.905 53.932 53.050 -0.038 0.000 0.872 176 N CB -0.009 38.462 38.487 -0.028 0.000 0.973 176 N HN 0.208 nan 8.380 nan 0.000 0.433 177 D N 0.377 120.744 120.400 -0.055 0.000 2.323 177 D HA 0.032 4.672 4.640 -0.001 0.000 0.209 177 D C 0.640 176.873 176.300 -0.113 0.000 0.973 177 D CA 0.103 54.060 54.000 -0.072 0.000 0.874 177 D CB 0.466 41.233 40.800 -0.056 0.000 0.930 177 D HN 0.234 nan 8.370 nan 0.000 0.521 178 L N 2.524 123.678 121.223 -0.115 0.000 2.416 178 L HA 0.158 4.497 4.340 -0.001 0.000 0.272 178 L C -1.996 174.747 176.870 -0.211 0.000 1.161 178 L CA -1.600 53.147 54.840 -0.156 0.000 0.845 178 L CB 0.128 42.121 42.059 -0.110 0.000 1.119 178 L HN -0.246 nan 8.230 nan 0.000 0.464 179 P HA 0.107 nan 4.420 nan 0.000 0.269 179 P C -1.098 175.933 177.300 -0.448 0.000 1.209 179 P CA -0.132 62.776 63.100 -0.320 0.000 0.776 179 P CB 0.440 31.918 31.700 -0.371 0.000 0.876 180 K N 2.440 122.549 120.400 -0.484 0.000 2.827 180 K HA 0.391 4.710 4.320 -0.001 0.000 0.186 180 K C -0.887 175.445 176.600 -0.448 0.000 1.093 180 K CA -0.188 55.584 56.287 -0.858 0.000 0.993 180 K CB 0.481 32.604 32.500 -0.629 0.000 1.199 180 K HN 0.371 nan 8.250 nan 0.000 0.598 181 L N 1.707 122.754 121.223 -0.293 0.000 2.346 181 L HA 0.602 4.941 4.340 -0.001 0.000 0.276 181 L C -0.476 176.478 176.870 0.141 0.000 1.006 181 L CA -1.394 53.422 54.840 -0.039 0.000 0.817 181 L CB 2.125 44.145 42.059 -0.065 0.000 1.272 181 L HN 0.026 nan 8.230 nan 0.000 0.421 182 V N 4.369 124.359 119.914 0.127 0.000 2.407 182 V HA 0.448 4.567 4.120 -0.001 0.000 0.291 182 V C -0.040 176.096 176.094 0.071 0.000 1.018 182 V CA -0.299 62.074 62.300 0.121 0.000 0.842 182 V CB 1.855 33.745 31.823 0.113 0.000 0.996 182 V HN 0.510 nan 8.190 nan 0.000 0.426 183 I N 5.873 126.483 120.570 0.066 0.000 2.377 183 I HA 0.625 4.794 4.170 -0.001 0.000 0.293 183 I C -0.460 175.683 176.117 0.043 0.000 0.987 183 I CA -0.079 61.251 61.300 0.050 0.000 1.185 183 I CB 1.784 39.816 38.000 0.054 0.000 1.341 183 I HN 0.816 nan 8.210 nan 0.000 0.455 184 D N 4.899 125.319 120.400 0.033 0.000 2.838 184 D HA 0.179 4.818 4.640 -0.001 0.000 0.334 184 D C 0.692 177.004 176.300 0.021 0.000 1.315 184 D CA -0.808 53.207 54.000 0.026 0.000 0.917 184 D CB 0.689 41.504 40.800 0.026 0.000 1.435 184 D HN 0.257 nan 8.370 nan 0.000 0.517 185 R N -0.280 120.229 120.500 0.015 0.000 2.159 185 R HA -0.220 4.119 4.340 -0.001 0.000 0.252 185 R C 0.847 177.156 176.300 0.016 0.000 1.144 185 R CA 2.021 58.127 56.100 0.011 0.000 0.961 185 R CB -0.649 29.654 30.300 0.004 0.000 0.877 185 R HN 0.449 nan 8.270 nan 0.000 0.444 186 N N -0.258 118.451 118.700 0.015 0.000 2.512 186 N HA -0.062 4.677 4.740 -0.001 0.000 0.183 186 N C 1.311 176.834 175.510 0.020 0.000 1.073 186 N CA 1.153 54.212 53.050 0.015 0.000 0.911 186 N CB -0.258 38.236 38.487 0.012 0.000 0.964 186 N HN 0.276 nan 8.380 nan 0.000 0.447 187 T N 1.299 115.868 114.554 0.025 0.000 2.803 187 T HA -0.043 4.306 4.350 -0.001 0.000 0.269 187 T C 1.926 176.647 174.700 0.035 0.000 1.052 187 T CA 0.639 62.756 62.100 0.028 0.000 1.136 187 T CB -0.109 68.777 68.868 0.030 0.000 0.864 187 T HN 0.232 nan 8.240 nan 0.000 0.467 188 L N 0.428 121.680 121.223 0.049 0.000 2.191 188 L HA -0.009 4.330 4.340 -0.001 0.000 0.212 188 L C 2.254 179.161 176.870 0.061 0.000 1.103 188 L CA 0.868 55.755 54.840 0.077 0.000 0.769 188 L CB -0.649 41.477 42.059 0.111 0.000 0.908 188 L HN 0.304 nan 8.230 nan 0.000 0.438 189 L N -0.486 120.758 121.223 0.036 0.000 2.275 189 L HA -0.155 4.184 4.340 -0.001 0.000 0.215 189 L C 1.741 178.623 176.870 0.020 0.000 1.119 189 L CA 1.047 55.900 54.840 0.023 0.000 0.790 189 L CB -0.277 41.789 42.059 0.011 0.000 0.919 189 L HN 0.295 nan 8.230 nan 0.000 0.443 190 E N -0.567 119.645 120.200 0.019 0.000 2.463 190 E HA 0.131 4.480 4.350 -0.001 0.000 0.193 190 E C 0.265 176.872 176.600 0.011 0.000 1.041 190 E CA -0.138 56.269 56.400 0.012 0.000 0.879 190 E CB 0.515 30.219 29.700 0.008 0.000 0.997 190 E HN 0.388 nan 8.360 nan 0.000 0.478 191 R N 0.364 120.876 120.500 0.020 0.000 2.923 191 R HA 0.337 4.676 4.340 -0.001 0.000 0.252 191 R C 0.111 176.420 176.300 0.014 0.000 1.130 191 R CA -0.625 55.481 56.100 0.011 0.000 1.043 191 R CB 1.028 31.333 30.300 0.008 0.000 1.205 191 R HN -0.015 nan 8.270 nan 0.000 0.495 192 E N 1.150 121.345 120.200 -0.007 0.000 2.989 192 E HA 0.004 4.354 4.350 -0.001 0.000 0.207 192 E C 0.158 176.727 176.600 -0.052 0.000 0.989 192 E CA -0.020 56.376 56.400 -0.007 0.000 1.186 192 E CB 1.153 30.846 29.700 -0.011 0.000 1.141 192 E HN 0.545 nan 8.360 nan 0.000 0.454 193 E N 0.488 120.628 120.200 -0.101 0.000 2.038 193 E HA -0.116 4.233 4.350 -0.001 0.000 0.195 193 E C -0.295 176.052 176.600 -0.422 0.000 1.000 193 E CA 1.243 57.443 56.400 -0.333 0.000 0.803 193 E CB 0.115 29.505 29.700 -0.517 0.000 0.750 193 E HN 0.068 nan 8.360 nan 0.000 0.448 194 F N 0.769 120.720 119.950 0.002 0.000 2.427 194 F HA 0.283 4.809 4.527 -0.001 0.000 0.346 194 F C 1.363 177.165 175.800 0.004 0.000 1.120 194 F CA -0.613 57.390 58.000 0.005 0.000 1.033 194 F CB 1.481 40.483 39.000 0.003 0.000 1.126 194 F HN -0.047 nan 8.300 nan 0.000 0.462 195 E N 2.237 122.533 120.200 0.161 0.000 2.106 195 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 195 E C 0.074 176.741 176.600 0.112 0.000 0.984 195 E CA 0.675 57.138 56.400 0.105 0.000 0.806 195 E CB 0.084 29.833 29.700 0.081 0.000 0.750 195 E HN 0.682 nan 8.360 nan 0.000 0.458 196 N N 0.880 119.668 118.700 0.147 0.000 2.434 196 N HA 0.060 4.799 4.740 -0.001 0.000 0.272 196 N C -1.732 173.810 175.510 0.053 0.000 1.040 196 N CA -1.344 51.771 53.050 0.109 0.000 0.956 196 N CB 1.607 40.170 38.487 0.127 0.000 1.108 196 N HN -0.163 nan 8.380 nan 0.000 0.481 197 P HA -0.134 nan 4.420 nan 0.000 0.221 197 P C 0.395 177.525 177.300 -0.283 0.000 1.150 197 P CA 1.301 64.294 63.100 -0.179 0.000 0.800 197 P CB 0.040 31.571 31.700 -0.282 0.000 0.787 198 Y N 0.687 120.952 120.300 -0.058 0.000 2.314 198 Y HA 0.053 4.602 4.550 -0.001 0.000 0.293 198 Y C 2.866 178.670 175.900 -0.160 0.000 1.129 198 Y CA 0.963 59.011 58.100 -0.087 0.000 1.201 198 Y CB -1.424 37.002 38.460 -0.058 0.000 0.999 198 Y HN -0.047 nan 8.280 nan 0.000 0.541 199 A N 0.166 122.946 122.820 -0.066 0.000 1.902 199 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 199 A C 2.339 179.459 177.584 -0.774 0.000 1.181 199 A CA 1.896 53.741 52.037 -0.320 0.000 0.623 199 A CB -0.807 18.090 19.000 -0.171 0.000 0.818 199 A HN 0.508 nan 8.150 nan 0.000 0.443 200 M N 0.345 119.582 119.600 -0.604 0.000 2.086 200 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 200 M C 2.116 178.222 176.300 -0.323 0.000 1.067 200 M CA 2.457 57.445 55.300 -0.519 0.000 1.116 200 M CB -0.271 32.267 32.600 -0.103 0.000 1.348 200 M HN 0.431 nan 8.290 nan 0.000 0.407 201 V N -2.114 117.671 119.914 -0.216 0.000 2.548 201 V HA -0.171 3.948 4.120 -0.001 0.000 0.249 201 V C 1.892 177.915 176.094 -0.118 0.000 1.055 201 V CA 1.640 63.861 62.300 -0.133 0.000 1.065 201 V CB -1.047 30.719 31.823 -0.096 0.000 0.681 201 V HN 0.445 nan 8.190 nan 0.000 0.462 202 K N 1.267 121.581 120.400 -0.143 0.000 2.057 202 K HA 0.048 4.368 4.320 -0.001 0.000 0.206 202 K C 2.469 178.976 176.600 -0.155 0.000 1.050 202 K CA 1.526 57.739 56.287 -0.123 0.000 0.935 202 K CB -0.538 31.894 32.500 -0.114 0.000 0.715 202 K HN 0.580 nan 8.250 nan 0.000 0.439 203 A N 1.307 123.964 122.820 -0.271 0.000 1.902 203 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 203 A C 2.142 179.669 177.584 -0.096 0.000 1.181 203 A CA 1.509 53.425 52.037 -0.202 0.000 0.623 203 A CB -0.467 18.328 19.000 -0.342 0.000 0.818 203 A HN 0.183 nan 8.150 nan 0.000 0.443 204 M N -0.517 119.025 119.600 -0.097 0.000 2.108 204 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 204 M C 2.528 178.804 176.300 -0.040 0.000 1.066 204 M CA 1.525 56.797 55.300 -0.047 0.000 1.107 204 M CB -0.405 32.169 32.600 -0.044 0.000 1.356 204 M HN 0.485 nan 8.290 nan 0.000 0.406 205 A N 0.326 123.117 122.820 -0.049 0.000 1.908 205 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 205 A C 2.363 179.926 177.584 -0.034 0.000 1.181 205 A CA 2.015 54.030 52.037 -0.035 0.000 0.627 205 A CB -1.058 17.922 19.000 -0.034 0.000 0.818 205 A HN 0.513 nan 8.150 nan 0.000 0.445 206 A N -0.234 122.560 122.820 -0.045 0.000 1.883 206 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 206 A C 2.184 179.744 177.584 -0.039 0.000 1.186 206 A CA 1.628 53.639 52.037 -0.044 0.000 0.624 206 A CB -0.642 18.326 19.000 -0.052 0.000 0.822 206 A HN 0.488 nan 8.150 nan 0.000 0.444 207 L N -1.130 120.074 121.223 -0.033 0.000 2.093 207 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 207 L C 2.651 179.513 176.870 -0.014 0.000 1.085 207 L CA 1.657 56.482 54.840 -0.024 0.000 0.755 207 L CB -0.472 41.579 42.059 -0.012 0.000 0.904 207 L HN 0.506 nan 8.230 nan 0.000 0.435 208 E N 1.085 121.278 120.200 -0.012 0.000 2.051 208 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 208 E C 2.089 178.688 176.600 -0.001 0.000 0.991 208 E CA 1.425 57.822 56.400 -0.004 0.000 0.799 208 E CB -0.154 29.543 29.700 -0.005 0.000 0.748 208 E HN 0.384 nan 8.360 nan 0.000 0.449 209 I N 0.442 121.007 120.570 -0.008 0.000 2.179 209 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 209 I C 2.436 178.553 176.117 -0.001 0.000 1.088 209 I CA 1.072 62.369 61.300 -0.004 0.000 1.357 209 I CB -0.521 37.472 38.000 -0.011 0.000 1.051 209 I HN 0.219 nan 8.210 nan 0.000 0.409 210 A N 0.488 123.299 122.820 -0.016 0.000 1.892 210 A HA -0.315 4.004 4.320 -0.001 0.000 0.218 210 A C 2.312 179.906 177.584 0.016 0.000 1.188 210 A CA 2.290 54.316 52.037 -0.017 0.000 0.631 210 A CB -0.785 18.186 19.000 -0.048 0.000 0.822 210 A HN 0.557 nan 8.150 nan 0.000 0.447 211 E N -0.226 119.984 120.200 0.016 0.000 2.110 211 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 211 E C 1.550 178.172 176.600 0.038 0.000 0.988 211 E CA 1.298 57.716 56.400 0.030 0.000 0.804 211 E CB -0.163 29.551 29.700 0.023 0.000 0.745 211 E HN 0.574 nan 8.360 nan 0.000 0.458 212 N N 0.313 119.031 118.700 0.031 0.000 2.309 212 N HA -0.119 4.620 4.740 -0.001 0.000 0.182 212 N C 1.819 177.359 175.510 0.049 0.000 1.018 212 N CA 0.828 53.898 53.050 0.035 0.000 0.876 212 N CB -0.171 38.331 38.487 0.025 0.000 0.972 212 N HN 0.073 nan 8.380 nan 0.000 0.434 213 V N 1.674 121.624 119.914 0.060 0.000 2.324 213 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 213 V C 2.418 178.571 176.094 0.098 0.000 1.060 213 V CA 1.890 64.245 62.300 0.092 0.000 1.042 213 V CB -0.942 30.957 31.823 0.126 0.000 0.650 213 V HN 0.312 nan 8.190 nan 0.000 0.450 214 A N -0.223 122.652 122.820 0.092 0.000 1.902 214 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 214 A C 2.014 179.649 177.584 0.084 0.000 1.181 214 A CA 1.998 54.090 52.037 0.093 0.000 0.623 214 A CB -0.574 18.479 19.000 0.087 0.000 0.818 214 A HN 0.595 nan 8.150 nan 0.000 0.443 215 D N -0.221 120.220 120.400 0.069 0.000 2.178 215 D HA -0.087 4.552 4.640 -0.001 0.000 0.202 215 D C 2.050 178.386 176.300 0.060 0.000 0.974 215 D CA 1.464 55.502 54.000 0.063 0.000 0.841 215 D CB -0.233 40.596 40.800 0.048 0.000 0.953 215 D HN 0.297 nan 8.370 nan 0.000 0.478 216 V N 0.995 120.942 119.914 0.055 0.000 2.323 216 V HA -0.174 3.945 4.120 -0.001 0.000 0.244 216 V C 2.592 178.707 176.094 0.036 0.000 1.041 216 V CA 1.323 63.650 62.300 0.044 0.000 1.025 216 V CB -0.556 31.293 31.823 0.044 0.000 0.656 216 V HN 0.104 nan 8.190 nan 0.000 0.451 217 S N 0.152 115.880 115.700 0.046 0.000 2.359 217 S HA -0.194 4.276 4.470 -0.001 0.000 0.224 217 S C 2.061 176.651 174.600 -0.015 0.000 1.035 217 S CA 1.653 59.862 58.200 0.014 0.000 1.018 217 S CB -0.332 62.887 63.200 0.031 0.000 0.876 217 S HN 0.360 nan 8.310 nan 0.000 0.448 218 V N 1.705 121.662 119.914 0.072 0.000 2.287 218 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 218 V C 2.496 178.667 176.094 0.129 0.000 1.053 218 V CA 2.051 64.462 62.300 0.185 0.000 1.027 218 V CB -0.612 31.348 31.823 0.227 0.000 0.646 218 V HN 0.543 nan 8.190 nan 0.000 0.447 219 E N 0.196 120.442 120.200 0.076 0.000 2.058 219 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 219 E C 2.256 178.866 176.600 0.017 0.000 0.997 219 E CA 1.587 58.021 56.400 0.057 0.000 0.801 219 E CB -0.474 29.253 29.700 0.045 0.000 0.746 219 E HN 0.585 nan 8.360 nan 0.000 0.450 220 G N -0.194 108.594 108.800 -0.019 0.000 2.422 220 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 220 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 220 G C 1.578 176.355 174.900 -0.205 0.000 1.140 220 G CA 0.887 45.959 45.100 -0.046 0.000 0.775 220 G HN 0.378 nan 8.290 nan 0.000 0.545 221 C N -0.935 118.171 119.300 -0.322 0.000 2.527 221 C HA 0.384 4.843 4.460 -0.001 0.000 0.280 221 C C 1.921 176.519 174.990 -0.654 0.000 1.353 221 C CA 0.074 58.714 59.018 -0.630 0.000 1.749 221 C CB -0.629 26.548 27.740 -0.939 0.000 2.088 221 C HN 0.372 nan 8.230 nan 0.000 0.508 222 F N -1.044 118.861 119.950 -0.074 0.000 2.752 222 F HA 0.245 4.772 4.527 -0.001 0.000 0.310 222 F C 1.735 177.517 175.800 -0.030 0.000 1.097 222 F CA 0.392 58.362 58.000 -0.051 0.000 1.238 222 F CB -0.249 38.733 39.000 -0.030 0.000 1.061 222 F HN -0.077 nan 8.300 nan 0.000 0.591 223 V N -1.428 118.561 119.914 0.126 0.000 2.840 223 V HA 0.074 4.193 4.120 -0.001 0.000 0.234 223 V C 0.395 176.533 176.094 0.073 0.000 1.159 223 V CA 0.171 62.528 62.300 0.095 0.000 1.194 223 V CB -0.074 31.799 31.823 0.083 0.000 0.971 223 V HN -0.028 nan 8.190 nan 0.000 0.494 224 E N 1.002 121.246 120.200 0.072 0.000 2.376 224 E HA 0.042 4.391 4.350 -0.001 0.000 0.266 224 E C 0.593 177.296 176.600 0.172 0.000 1.009 224 E CA 0.331 56.799 56.400 0.113 0.000 0.902 224 E CB 0.799 30.581 29.700 0.138 0.000 0.972 224 E HN 0.229 nan 8.360 nan 0.000 0.439 225 Q N 2.379 122.289 119.800 0.183 0.000 2.280 225 Q HA 0.099 4.438 4.340 -0.001 0.000 0.228 225 Q C -0.553 175.605 176.000 0.263 0.000 0.857 225 Q CA 0.076 56.011 55.803 0.219 0.000 0.939 225 Q CB 0.450 29.256 28.738 0.115 0.000 1.114 225 Q HN 0.543 nan 8.270 nan 0.000 0.514 226 D N 1.625 122.109 120.400 0.140 0.000 2.313 226 D HA 0.053 4.692 4.640 -0.001 0.000 0.239 226 D C 1.016 177.097 176.300 -0.364 0.000 1.142 226 D CA -0.102 53.871 54.000 -0.045 0.000 0.847 226 D CB 1.124 41.898 40.800 -0.043 0.000 1.082 226 D HN 0.041 nan 8.370 nan 0.000 0.480 227 K N 2.807 122.790 120.400 -0.695 0.000 2.211 227 K HA -0.154 4.166 4.320 -0.001 0.000 0.204 227 K C 1.091 177.299 176.600 -0.652 0.000 1.047 227 K CA 1.102 56.586 56.287 -1.339 0.000 0.935 227 K CB 0.022 32.013 32.500 -0.847 0.000 0.728 227 K HN 0.392 nan 8.250 nan 0.000 0.452 228 E N 0.551 120.542 120.200 -0.347 0.000 2.265 228 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 228 E C 1.917 178.411 176.600 -0.176 0.000 0.996 228 E CA 0.920 57.197 56.400 -0.206 0.000 0.832 228 E CB 0.106 29.728 29.700 -0.130 0.000 0.756 228 E HN 0.393 nan 8.360 nan 0.000 0.491 229 R N -0.590 119.794 120.500 -0.193 0.000 2.121 229 R HA 0.012 4.351 4.340 -0.001 0.000 0.206 229 R C 2.305 178.565 176.300 -0.067 0.000 1.094 229 R CA 0.721 56.760 56.100 -0.101 0.000 1.055 229 R CB -0.149 30.124 30.300 -0.045 0.000 0.964 229 R HN 0.322 nan 8.270 nan 0.000 0.473 230 Y N -0.599 119.669 120.300 -0.053 0.000 2.373 230 Y HA 0.008 4.558 4.550 -0.000 0.000 0.293 230 Y C 1.798 177.635 175.900 -0.104 0.000 1.129 230 Y CA 0.205 58.262 58.100 -0.071 0.000 1.226 230 Y CB -0.437 37.986 38.460 -0.063 0.000 1.000 230 Y HN -0.293 nan 8.280 nan 0.000 0.549 231 V N 1.956 121.852 119.914 -0.029 0.000 2.270 231 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 231 V C -0.194 175.807 176.094 -0.156 0.000 1.043 231 V CA 1.915 64.199 62.300 -0.028 0.000 1.014 231 V CB -1.798 29.987 31.823 -0.063 0.000 0.645 231 V HN 0.293 nan 8.190 nan 0.000 0.447 232 P HA -0.144 nan 4.420 nan 0.000 0.215 232 P C 1.819 179.032 177.300 -0.146 0.000 1.153 232 P CA 1.604 64.618 63.100 -0.143 0.000 0.853 232 P CB -0.060 31.585 31.700 -0.091 0.000 0.788 233 I N -0.437 120.079 120.570 -0.089 0.000 2.127 233 I HA -0.228 3.941 4.170 -0.001 0.000 0.241 233 I C 2.408 178.461 176.117 -0.108 0.000 1.075 233 I CA 1.635 62.897 61.300 -0.062 0.000 1.334 233 I CB -1.006 36.990 38.000 -0.007 0.000 1.040 233 I HN -0.113 nan 8.210 nan 0.000 0.405 234 V N -0.563 119.257 119.914 -0.158 0.000 2.407 234 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 234 V C 2.554 178.360 176.094 -0.480 0.000 1.055 234 V CA 1.620 63.785 62.300 -0.225 0.000 1.049 234 V CB -1.388 30.327 31.823 -0.181 0.000 0.662 234 V HN 0.340 nan 8.190 nan 0.000 0.455 235 A N 1.678 123.983 122.820 -0.857 0.000 1.933 235 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 235 A C 2.589 180.006 177.584 -0.278 0.000 1.175 235 A CA 2.507 53.935 52.037 -1.014 0.000 0.628 235 A CB -1.025 17.452 19.000 -0.872 0.000 0.814 235 A HN 0.982 nan 8.150 nan 0.000 0.444 236 S N 0.109 115.712 115.700 -0.162 0.000 2.402 236 S HA 0.071 4.541 4.470 -0.001 0.000 0.229 236 S C 2.055 176.682 174.600 0.045 0.000 1.021 236 S CA 1.183 59.362 58.200 -0.035 0.000 0.974 236 S CB -0.616 62.564 63.200 -0.034 0.000 0.800 236 S HN 0.864 nan 8.310 nan 0.000 0.484 237 A N 1.795 124.659 122.820 0.073 0.000 1.933 237 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 237 A C 2.028 179.774 177.584 0.271 0.000 1.175 237 A CA 1.790 53.926 52.037 0.165 0.000 0.628 237 A CB -1.115 17.993 19.000 0.180 0.000 0.814 237 A HN 0.632 nan 8.150 nan 0.000 0.444 238 H N -0.036 119.134 119.070 0.167 0.000 2.357 238 H HA -0.023 4.532 4.556 -0.001 0.000 0.301 238 H C 2.089 177.522 175.328 0.175 0.000 1.082 238 H CA 1.467 57.691 56.048 0.293 0.000 1.342 238 H CB 0.013 30.034 29.762 0.430 0.000 1.389 238 H HN 0.454 nan 8.280 nan 0.000 0.511 239 E N 0.196 120.532 120.200 0.228 0.000 2.110 239 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 239 E C 2.219 178.865 176.600 0.076 0.000 0.988 239 E CA 0.933 57.409 56.400 0.126 0.000 0.804 239 E CB -0.231 29.518 29.700 0.082 0.000 0.745 239 E HN 0.544 nan 8.360 nan 0.000 0.458 240 M N -0.247 119.397 119.600 0.072 0.000 2.086 240 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 240 M C 2.413 178.719 176.300 0.010 0.000 1.067 240 M CA 1.322 56.646 55.300 0.040 0.000 1.116 240 M CB -0.283 32.344 32.600 0.046 0.000 1.348 240 M HN 0.061 nan 8.290 nan 0.000 0.407 241 M N 0.258 119.859 119.600 0.000 0.000 2.159 241 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 241 M C 2.102 178.341 176.300 -0.102 0.000 1.063 241 M CA 1.757 56.991 55.300 -0.111 0.000 1.110 241 M CB -0.458 31.958 32.600 -0.307 0.000 1.374 241 M HN 0.096 nan 8.290 nan 0.000 0.411 242 R N -0.341 120.138 120.500 -0.036 0.000 2.081 242 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 242 R C 1.783 178.071 176.300 -0.019 0.000 1.131 242 R CA 1.355 57.444 56.100 -0.018 0.000 0.960 242 R CB -0.057 30.262 30.300 0.032 0.000 0.856 242 R HN 0.168 nan 8.270 nan 0.000 0.436 243 K N 0.290 120.683 120.400 -0.011 0.000 2.155 243 K HA 0.020 4.339 4.320 -0.001 0.000 0.203 243 K C 1.941 178.525 176.600 -0.027 0.000 1.052 243 K CA 1.187 57.466 56.287 -0.013 0.000 0.948 243 K CB -0.368 32.130 32.500 -0.004 0.000 0.728 243 K HN 0.276 nan 8.250 nan 0.000 0.448 244 A N 1.510 124.306 122.820 -0.040 0.000 1.908 244 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 244 A C 2.395 179.944 177.584 -0.059 0.000 1.181 244 A CA 2.276 54.282 52.037 -0.052 0.000 0.627 244 A CB -0.647 18.312 19.000 -0.068 0.000 0.818 244 A HN 0.290 nan 8.150 nan 0.000 0.445 245 A N -0.376 122.404 122.820 -0.068 0.000 1.933 245 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 245 A C 1.923 179.485 177.584 -0.037 0.000 1.175 245 A CA 1.622 53.622 52.037 -0.061 0.000 0.628 245 A CB -0.504 18.455 19.000 -0.068 0.000 0.814 245 A HN 0.654 nan 8.150 nan 0.000 0.444 246 E N -0.312 119.871 120.200 -0.029 0.000 2.106 246 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 246 E C 1.939 178.525 176.600 -0.022 0.000 0.984 246 E CA 0.910 57.298 56.400 -0.020 0.000 0.806 246 E CB -0.255 29.437 29.700 -0.014 0.000 0.750 246 E HN 0.614 nan 8.360 nan 0.000 0.458 247 L N 0.601 121.807 121.223 -0.029 0.000 2.046 247 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 247 L C 2.564 179.409 176.870 -0.042 0.000 1.077 247 L CA 1.039 55.857 54.840 -0.037 0.000 0.747 247 L CB -0.384 41.650 42.059 -0.042 0.000 0.896 247 L HN 0.150 nan 8.230 nan 0.000 0.432 248 A N -0.288 122.510 122.820 -0.036 0.000 1.902 248 A HA -0.313 4.006 4.320 -0.001 0.000 0.217 248 A C 1.928 179.516 177.584 0.006 0.000 1.181 248 A CA 2.210 54.236 52.037 -0.018 0.000 0.623 248 A CB -0.700 18.288 19.000 -0.020 0.000 0.818 248 A HN 0.486 nan 8.150 nan 0.000 0.443 249 D N -0.688 119.712 120.400 -0.001 0.000 2.097 249 D HA -0.160 4.480 4.640 -0.001 0.000 0.195 249 D C 1.936 178.242 176.300 0.010 0.000 0.989 249 D CA 1.613 55.620 54.000 0.010 0.000 0.827 249 D CB -0.129 40.672 40.800 0.003 0.000 0.966 249 D HN 0.603 nan 8.370 nan 0.000 0.456 250 E N -0.192 120.004 120.200 -0.006 0.000 2.077 250 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 250 E C 2.136 178.730 176.600 -0.010 0.000 0.989 250 E CA 0.872 57.265 56.400 -0.011 0.000 0.800 250 E CB -0.171 29.515 29.700 -0.023 0.000 0.746 250 E HN 0.382 nan 8.360 nan 0.000 0.452 251 A N 1.490 124.292 122.820 -0.030 0.000 1.877 251 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 251 A C 2.108 179.732 177.584 0.066 0.000 1.186 251 A CA 1.693 53.693 52.037 -0.063 0.000 0.620 251 A CB -0.485 18.391 19.000 -0.206 0.000 0.822 251 A HN 0.085 nan 8.150 nan 0.000 0.443 252 R N -0.552 120.015 120.500 0.111 0.000 2.081 252 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 252 R C 1.928 178.284 176.300 0.093 0.000 1.131 252 R CA 1.525 57.711 56.100 0.144 0.000 0.960 252 R CB -0.160 30.210 30.300 0.117 0.000 0.856 252 R HN 0.477 nan 8.270 nan 0.000 0.436 253 E N 0.626 120.859 120.200 0.054 0.000 2.153 253 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 253 E C 2.054 178.676 176.600 0.035 0.000 0.988 253 E CA 0.887 57.307 56.400 0.034 0.000 0.811 253 E CB -0.113 29.596 29.700 0.014 0.000 0.746 253 E HN 0.432 nan 8.360 nan 0.000 0.466 254 L N 1.098 122.346 121.223 0.042 0.000 2.046 254 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 254 L C 2.408 179.322 176.870 0.074 0.000 1.077 254 L CA 1.021 55.890 54.840 0.048 0.000 0.747 254 L CB -0.298 41.790 42.059 0.048 0.000 0.896 254 L HN 0.030 nan 8.230 nan 0.000 0.432 255 E N 0.509 120.776 120.200 0.112 0.000 2.085 255 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 255 E C 2.117 178.765 176.600 0.080 0.000 0.994 255 E CA 1.223 57.697 56.400 0.124 0.000 0.801 255 E CB -0.144 29.660 29.700 0.173 0.000 0.743 255 E HN 0.490 nan 8.360 nan 0.000 0.453 256 K N 0.819 121.256 120.400 0.061 0.000 2.063 256 K HA -0.108 4.212 4.320 -0.001 0.000 0.208 256 K C 2.336 178.945 176.600 0.013 0.000 1.048 256 K CA 1.555 57.859 56.287 0.029 0.000 0.928 256 K CB -0.236 32.269 32.500 0.008 0.000 0.713 256 K HN 0.104 nan 8.250 nan 0.000 0.442 257 S N 1.050 116.761 115.700 0.018 0.000 2.442 257 S HA -0.080 4.389 4.470 -0.001 0.000 0.236 257 S C 1.345 175.955 174.600 0.017 0.000 1.007 257 S CA 0.994 59.199 58.200 0.009 0.000 0.965 257 S CB -0.124 63.081 63.200 0.009 0.000 0.773 257 S HN 0.215 nan 8.310 nan 0.000 0.504 258 N N 1.269 119.990 118.700 0.034 0.000 2.230 258 N HA 0.087 4.826 4.740 -0.001 0.000 0.202 258 N C -0.393 175.142 175.510 0.041 0.000 1.119 258 N CA 0.565 53.638 53.050 0.038 0.000 0.851 258 N CB 0.003 38.520 38.487 0.051 0.000 0.990 258 N HN 0.411 nan 8.380 nan 0.000 0.497 259 D N 0.655 121.078 120.400 0.039 0.000 2.697 259 D HA -0.210 4.429 4.640 -0.001 0.000 0.238 259 D C -0.192 176.149 176.300 0.069 0.000 1.152 259 D CA 0.665 54.698 54.000 0.056 0.000 0.666 259 D CB -1.072 39.761 40.800 0.055 0.000 1.037 259 D HN 0.372 nan 8.370 nan 0.000 0.423 260 A N 0.106 122.967 122.820 0.068 0.000 2.568 260 A HA 0.426 4.745 4.320 -0.001 0.000 0.287 260 A C 0.273 177.891 177.584 0.057 0.000 0.967 260 A CA -0.142 51.932 52.037 0.061 0.000 1.004 260 A CB 0.753 19.790 19.000 0.061 0.000 1.233 260 A HN 0.193 nan 8.150 nan 0.000 0.513 261 V N 1.504 121.458 119.914 0.067 0.000 2.421 261 V HA 0.070 4.189 4.120 -0.001 0.000 0.271 261 V C 0.487 176.591 176.094 0.017 0.000 1.031 261 V CA -0.182 62.149 62.300 0.051 0.000 1.032 261 V CB 0.384 32.255 31.823 0.081 0.000 1.009 261 V HN 0.550 nan 8.190 nan 0.000 0.477 262 L N 8.002 129.205 121.223 -0.035 0.000 2.513 262 L HA 0.249 4.588 4.340 -0.001 0.000 0.272 262 L C 0.444 177.288 176.870 -0.043 0.000 1.187 262 L CA 0.871 55.677 54.840 -0.056 0.000 0.895 262 L CB -0.064 41.926 42.059 -0.115 0.000 1.147 262 L HN 0.607 nan 8.230 nan 0.000 0.483 263 R N 2.814 123.294 120.500 -0.034 0.000 2.561 263 R HA 0.546 4.885 4.340 -0.001 0.000 0.297 263 R C -0.702 175.566 176.300 -0.053 0.000 0.969 263 R CA -0.355 55.724 56.100 -0.035 0.000 0.879 263 R CB 1.669 31.954 30.300 -0.026 0.000 1.178 263 R HN 0.676 nan 8.270 nan 0.000 0.445 264 T N -0.502 114.011 114.554 -0.068 0.000 3.410 264 T HA 0.320 4.669 4.350 -0.001 0.000 0.328 264 T C -2.286 172.314 174.700 -0.166 0.000 1.567 264 T CA -1.827 60.212 62.100 -0.103 0.000 1.626 264 T CB 0.752 69.560 68.868 -0.099 0.000 0.939 264 T HN 0.277 nan 8.240 nan 0.000 0.656 265 P HA 0.333 nan 4.420 nan 0.000 0.276 265 P C -0.532 176.647 177.300 -0.201 0.000 1.244 265 P CA -0.400 62.616 63.100 -0.140 0.000 0.801 265 P CB 0.650 32.321 31.700 -0.049 0.000 1.006 266 H N -0.499 118.580 119.070 0.016 0.000 2.582 266 H HA 0.471 5.027 4.556 -0.001 0.000 0.345 266 H C 0.615 175.947 175.328 0.008 0.000 1.104 266 H CA -0.205 55.855 56.048 0.019 0.000 1.390 266 H CB 0.552 30.331 29.762 0.029 0.000 1.461 266 H HN 0.500 nan 8.280 nan 0.000 0.551 267 A N 4.194 127.086 122.820 0.120 0.000 2.272 267 A HA 0.236 4.555 4.320 -0.001 0.000 0.275 267 A C -1.341 176.285 177.584 0.070 0.000 1.096 267 A CA -1.409 50.670 52.037 0.069 0.000 0.822 267 A CB 0.064 19.089 19.000 0.042 0.000 1.088 267 A HN 0.610 nan 8.150 nan 0.000 0.495 268 P HA -0.133 nan 4.420 nan 0.000 0.219 268 P C 0.348 177.654 177.300 0.010 0.000 1.146 268 P CA 1.608 64.717 63.100 0.016 0.000 0.808 268 P CB 0.011 31.714 31.700 0.006 0.000 0.779 269 D N -2.087 118.325 120.400 0.020 0.000 2.340 269 D HA 0.089 4.729 4.640 -0.001 0.000 0.220 269 D C 1.451 177.771 176.300 0.034 0.000 1.039 269 D CA 0.598 54.608 54.000 0.018 0.000 0.866 269 D CB -0.851 39.959 40.800 0.017 0.000 0.913 269 D HN 0.228 nan 8.370 nan 0.000 0.523 270 G N 0.559 109.394 108.800 0.059 0.000 2.195 270 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.246 270 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.246 270 G C 0.252 175.250 174.900 0.164 0.000 0.984 270 G CA 0.105 45.266 45.100 0.101 0.000 0.633 270 G HN 0.620 nan 8.290 nan 0.000 0.525 271 K N 1.091 121.554 120.400 0.106 0.000 2.484 271 K HA 0.359 4.679 4.320 -0.001 0.000 0.280 271 K C 0.396 177.044 176.600 0.080 0.000 1.013 271 K CA -0.137 56.200 56.287 0.083 0.000 1.029 271 K CB 0.426 32.954 32.500 0.046 0.000 0.902 271 K HN 0.071 nan 8.250 nan 0.000 0.481 272 V N 7.086 127.028 119.914 0.046 0.000 2.408 272 V HA 0.157 4.277 4.120 -0.001 0.000 0.267 272 V C 0.537 176.602 176.094 -0.048 0.000 1.047 272 V CA -0.430 61.841 62.300 -0.049 0.000 0.937 272 V CB 0.505 32.293 31.823 -0.059 0.000 0.999 272 V HN 0.661 nan 8.190 nan 0.000 0.472 273 L N 3.478 124.660 121.223 -0.068 0.000 2.472 273 L HA 0.711 5.050 4.340 -0.001 0.000 0.256 273 L C 0.401 177.236 176.870 -0.058 0.000 1.111 273 L CA -0.216 54.596 54.840 -0.047 0.000 0.800 273 L CB 1.417 43.453 42.059 -0.038 0.000 1.286 273 L HN 0.636 nan 8.230 nan 0.000 0.479 274 S N -0.517 115.157 115.700 -0.044 0.000 2.537 274 S HA 0.643 5.112 4.470 -0.001 0.000 0.270 274 S C -1.617 172.962 174.600 -0.035 0.000 1.142 274 S CA -0.779 57.396 58.200 -0.043 0.000 0.870 274 S CB 1.474 64.653 63.200 -0.036 0.000 1.112 274 S HN 0.674 nan 8.310 nan 0.000 0.466 275 K N 1.988 122.368 120.400 -0.034 0.000 2.579 275 K HA 0.603 4.922 4.320 -0.001 0.000 0.284 275 K C -0.381 176.210 176.600 -0.015 0.000 0.990 275 K CA -1.023 55.249 56.287 -0.025 0.000 0.880 275 K CB 1.042 33.522 32.500 -0.034 0.000 1.488 275 K HN 0.397 nan 8.250 nan 0.000 0.425 276 R N 0.401 120.901 120.500 0.000 0.000 2.320 276 R HA 0.188 4.527 4.340 -0.001 0.000 0.193 276 R C -0.164 176.165 176.300 0.048 0.000 0.885 276 R CA 0.141 56.252 56.100 0.019 0.000 1.085 276 R CB 0.393 30.704 30.300 0.018 0.000 1.253 276 R HN 0.508 nan 8.270 nan 0.000 0.636 277 K N 1.424 121.852 120.400 0.047 0.000 2.298 277 K HA 0.061 4.380 4.320 -0.001 0.000 0.280 277 K C 0.603 177.269 176.600 0.109 0.000 1.032 277 K CA -0.203 56.133 56.287 0.083 0.000 0.958 277 K CB 0.841 33.378 32.500 0.062 0.000 0.978 277 K HN -0.065 nan 8.250 nan 0.000 0.472 278 F N 2.910 122.864 119.950 0.006 0.000 2.120 278 F HA -0.236 4.290 4.527 -0.001 0.000 0.300 278 F C 1.497 177.300 175.800 0.004 0.000 1.095 278 F CA 1.602 59.605 58.000 0.006 0.000 1.249 278 F CB 0.245 39.249 39.000 0.008 0.000 0.995 278 F HN 0.445 nan 8.300 nan 0.000 0.480 279 M N 0.829 120.469 119.600 0.067 0.000 2.495 279 M HA 0.084 4.564 4.480 -0.001 0.000 0.237 279 M C 0.138 176.406 176.300 -0.054 0.000 1.131 279 M CA 0.220 55.496 55.300 -0.041 0.000 1.032 279 M CB -1.460 31.189 32.600 0.081 0.000 1.513 279 M HN 0.258 nan 8.290 nan 0.000 0.488 280 E N 0.823 120.999 120.200 -0.041 0.000 2.313 280 E HA 0.163 4.512 4.350 -0.001 0.000 0.276 280 E C -0.935 175.628 176.600 -0.062 0.000 1.031 280 E CA -0.582 55.797 56.400 -0.035 0.000 0.857 280 E CB 0.922 30.615 29.700 -0.012 0.000 1.040 280 E HN -0.013 nan 8.360 nan 0.000 0.408 281 D N 4.504 124.874 120.400 -0.050 0.000 2.455 281 D HA 0.099 4.738 4.640 -0.001 0.000 0.241 281 D C -1.984 174.289 176.300 -0.044 0.000 1.138 281 D CA -1.274 52.695 54.000 -0.052 0.000 0.877 281 D CB 0.681 41.459 40.800 -0.037 0.000 1.187 281 D HN 0.387 nan 8.370 nan 0.000 0.451 282 P HA 0.213 nan 4.420 nan 0.000 0.275 282 P C -0.513 176.769 177.300 -0.030 0.000 1.227 282 P CA -0.112 62.964 63.100 -0.041 0.000 0.781 282 P CB 1.383 33.054 31.700 -0.047 0.000 0.906 283 E N 0.000 120.185 120.200 -0.025 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 -0.018 0.000 0.976 283 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440