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_C 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 0.000 174.688 174.700 -0.020 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 V N 2.094 121.984 119.914 -0.038 0.000 2.347 3 V HA 0.731 4.851 4.120 -0.001 0.000 0.280 3 V C 0.609 176.665 176.094 -0.063 0.000 1.021 3 V CA -0.730 61.535 62.300 -0.059 0.000 0.847 3 V CB 1.106 32.882 31.823 -0.079 0.000 0.990 3 V HN 1.171 nan 8.190 nan 0.000 0.444 4 A N 5.921 128.720 122.820 -0.034 0.000 2.388 4 A HA 0.632 4.951 4.320 -0.001 0.000 0.257 4 A C 0.083 177.627 177.584 -0.067 0.000 1.095 4 A CA -0.280 51.754 52.037 -0.006 0.000 0.791 4 A CB 0.356 19.420 19.000 0.108 0.000 1.029 4 A HN 0.813 nan 8.150 nan 0.000 0.489 5 K N 0.590 120.912 120.400 -0.130 0.000 2.378 5 K HA 0.699 5.018 4.320 -0.001 0.000 0.252 5 K C -0.788 175.677 176.600 -0.226 0.000 0.931 5 K CA -0.383 55.793 56.287 -0.185 0.000 0.794 5 K CB 2.450 34.586 32.500 -0.607 0.000 1.181 5 K HN 0.869 nan 8.250 nan 0.000 0.425 6 A N 3.007 125.825 122.820 -0.003 0.000 2.539 6 A HA 0.693 5.013 4.320 -0.001 0.000 0.296 6 A C -1.207 176.314 177.584 -0.104 0.000 1.073 6 A CA -0.777 50.990 52.037 -0.449 0.000 0.700 6 A CB 0.982 19.221 19.000 -1.269 0.000 1.296 6 A HN 0.673 nan 8.150 nan 0.000 0.405 7 I N 0.881 121.270 120.570 -0.302 0.000 2.404 7 I HA 0.441 4.611 4.170 -0.001 0.000 0.293 7 I C -1.289 174.609 176.117 -0.366 0.000 0.992 7 I CA -0.281 60.906 61.300 -0.188 0.000 1.149 7 I CB 1.537 39.458 38.000 -0.133 0.000 1.315 7 I HN 0.546 nan 8.210 nan 0.000 0.446 8 F N 6.191 126.043 119.950 -0.165 0.000 2.444 8 F HA 0.541 5.068 4.527 -0.001 0.000 0.342 8 F C 0.051 175.782 175.800 -0.115 0.000 1.121 8 F CA -0.498 57.403 58.000 -0.166 0.000 0.997 8 F CB 1.422 40.270 39.000 -0.253 0.000 1.130 8 F HN 0.165 nan 8.300 nan 0.000 0.454 9 I N 4.207 124.814 120.570 0.062 0.000 2.362 9 I HA 0.355 4.524 4.170 -0.001 0.000 0.289 9 I C -0.707 175.328 176.117 -0.136 0.000 0.994 9 I CA -0.698 60.611 61.300 0.015 0.000 1.158 9 I CB 1.455 39.533 38.000 0.131 0.000 1.315 9 I HN 0.447 nan 8.210 nan 0.000 0.451 10 K N 5.987 126.319 120.400 -0.115 0.000 2.507 10 K HA 0.574 4.894 4.320 -0.001 0.000 0.253 10 K C -1.548 174.977 176.600 -0.125 0.000 0.969 10 K CA -0.479 55.708 56.287 -0.166 0.000 0.908 10 K CB 1.728 34.172 32.500 -0.094 0.000 1.127 10 K HN 0.553 nan 8.250 nan 0.000 0.437 11 C N 2.408 121.598 119.300 -0.184 0.000 2.346 11 C HA 0.769 5.228 4.460 -0.001 0.000 0.326 11 C C 0.723 175.708 174.990 -0.009 0.000 1.224 11 C CA -0.396 58.606 59.018 -0.028 0.000 1.408 11 C CB 0.229 28.044 27.740 0.124 0.000 2.089 11 C HN 1.118 nan 8.230 nan 0.000 0.456 12 G N 4.098 112.906 108.800 0.014 0.000 2.725 12 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.220 12 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.220 12 G C -1.115 173.791 174.900 0.009 0.000 1.357 12 G CA -0.351 44.764 45.100 0.026 0.000 0.866 12 G HN 0.891 nan 8.290 nan 0.000 0.548 13 N N -1.416 117.300 118.700 0.027 0.000 2.310 13 N HA 0.740 5.479 4.740 -0.001 0.000 0.292 13 N C -1.209 174.335 175.510 0.058 0.000 1.049 13 N CA -0.631 52.438 53.050 0.031 0.000 0.849 13 N CB 1.670 40.179 38.487 0.036 0.000 1.532 13 N HN 0.735 nan 8.380 nan 0.000 0.479 14 L N 1.428 122.689 121.223 0.063 0.000 2.350 14 L HA 0.651 4.990 4.340 -0.001 0.000 0.260 14 L C 1.502 178.442 176.870 0.117 0.000 1.015 14 L CA -0.371 54.529 54.840 0.099 0.000 0.821 14 L CB 1.895 44.011 42.059 0.095 0.000 1.370 14 L HN 0.752 nan 8.230 nan 0.000 0.416 15 G N 0.139 109.031 108.800 0.153 0.000 2.440 15 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 15 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 15 G C 0.978 176.045 174.900 0.279 0.000 1.154 15 G CA 1.500 46.722 45.100 0.204 0.000 0.767 15 G HN 0.652 nan 8.290 nan 0.000 0.552 16 T N 1.207 115.932 114.554 0.285 0.000 2.821 16 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 16 T C 2.880 177.645 174.700 0.108 0.000 1.046 16 T CA 1.806 64.089 62.100 0.306 0.000 1.139 16 T CB -0.284 68.762 68.868 0.295 0.000 0.871 16 T HN 0.531 nan 8.240 nan 0.000 0.454 17 S N 1.162 116.910 115.700 0.080 0.000 2.436 17 S HA 0.074 4.543 4.470 -0.001 0.000 0.228 17 S C 2.128 176.697 174.600 -0.052 0.000 1.014 17 S CA 0.437 58.645 58.200 0.013 0.000 0.950 17 S CB -0.517 62.680 63.200 -0.005 0.000 0.784 17 S HN 0.312 nan 8.310 nan 0.000 0.504 18 M N 0.238 119.821 119.600 -0.027 0.000 2.108 18 M HA 0.034 4.513 4.480 -0.001 0.000 0.261 18 M C 1.994 178.210 176.300 -0.140 0.000 1.066 18 M CA 1.505 56.770 55.300 -0.059 0.000 1.107 18 M CB -0.271 32.324 32.600 -0.007 0.000 1.356 18 M HN 0.347 nan 8.290 nan 0.000 0.406 19 M N -0.595 118.888 119.600 -0.196 0.000 2.414 19 M HA 0.045 4.524 4.480 -0.001 0.000 0.251 19 M C 1.997 178.061 176.300 -0.392 0.000 1.116 19 M CA 0.465 55.562 55.300 -0.340 0.000 1.056 19 M CB -0.288 31.951 32.600 -0.602 0.000 1.388 19 M HN 0.413 nan 8.290 nan 0.000 0.487 20 M N 0.569 119.974 119.600 -0.325 0.000 2.082 20 M HA -0.231 4.249 4.480 -0.001 0.000 0.258 20 M C 1.363 177.345 176.300 -0.529 0.000 1.069 20 M CA 2.388 57.517 55.300 -0.286 0.000 1.102 20 M CB -1.346 31.209 32.600 -0.076 0.000 1.336 20 M HN 0.140 nan 8.290 nan 0.000 0.404 21 D N 1.211 121.066 120.400 -0.908 0.000 2.117 21 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 21 D C 1.954 177.956 176.300 -0.496 0.000 0.982 21 D CA 1.720 54.988 54.000 -1.220 0.000 0.828 21 D CB -0.634 39.239 40.800 -1.545 0.000 0.967 21 D HN 0.584 nan 8.370 nan 0.000 0.464 22 M N 0.159 119.548 119.600 -0.352 0.000 2.394 22 M HA 0.050 4.530 4.480 -0.001 0.000 0.264 22 M C 2.407 178.633 176.300 -0.122 0.000 1.073 22 M CA 0.638 55.828 55.300 -0.184 0.000 1.111 22 M CB -0.244 32.257 32.600 -0.165 0.000 1.401 22 M HN -0.059 nan 8.290 nan 0.000 0.448 23 L N 0.434 121.561 121.223 -0.161 0.000 2.353 23 L HA -0.125 4.215 4.340 -0.001 0.000 0.220 23 L C 1.927 178.850 176.870 0.088 0.000 1.133 23 L CA 0.722 55.527 54.840 -0.058 0.000 0.798 23 L CB -0.442 41.553 42.059 -0.107 0.000 0.922 23 L HN 0.395 nan 8.230 nan 0.000 0.445 24 L N -1.495 119.747 121.223 0.031 0.000 2.554 24 L HA 0.141 4.480 4.340 -0.001 0.000 0.225 24 L C 0.203 176.962 176.870 -0.185 0.000 1.104 24 L CA 0.187 55.043 54.840 0.027 0.000 0.866 24 L CB 0.126 42.274 42.059 0.149 0.000 1.047 24 L HN 0.068 nan 8.230 nan 0.000 0.468 25 D N 0.259 120.629 120.400 -0.051 0.000 3.118 25 D HA -0.015 4.624 4.640 -0.001 0.000 0.286 25 D C 1.244 177.542 176.300 -0.003 0.000 1.255 25 D CA 0.040 53.998 54.000 -0.071 0.000 0.748 25 D CB 0.555 41.323 40.800 -0.053 0.000 1.332 25 D HN 0.140 nan 8.370 nan 0.000 0.575 26 E N 0.502 120.736 120.200 0.056 0.000 2.265 26 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 26 E C 0.742 177.358 176.600 0.025 0.000 0.996 26 E CA 0.677 57.105 56.400 0.046 0.000 0.832 26 E CB 0.115 29.863 29.700 0.081 0.000 0.756 26 E HN 0.359 nan 8.360 nan 0.000 0.491 27 R N -0.323 120.192 120.500 0.025 0.000 2.508 27 R HA 0.385 4.724 4.340 -0.001 0.000 0.300 27 R C 0.491 176.787 176.300 -0.006 0.000 0.970 27 R CA 0.369 56.475 56.100 0.010 0.000 1.102 27 R CB 0.738 31.047 30.300 0.016 0.000 1.246 27 R HN 0.203 nan 8.270 nan 0.000 0.539 28 A N 2.381 125.191 122.820 -0.017 0.000 2.826 28 A HA -0.217 4.103 4.320 -0.001 0.000 0.274 28 A C 0.611 178.172 177.584 -0.039 0.000 1.443 28 A CA 1.594 53.609 52.037 -0.036 0.000 0.833 28 A CB -1.704 17.277 19.000 -0.032 0.000 1.023 28 A HN 0.606 nan 8.150 nan 0.000 0.600 29 D N -1.410 118.972 120.400 -0.029 0.000 2.431 29 D HA 0.154 4.793 4.640 -0.001 0.000 0.213 29 D C 0.530 176.810 176.300 -0.033 0.000 1.130 29 D CA -0.128 53.857 54.000 -0.025 0.000 0.834 29 D CB -0.125 40.670 40.800 -0.008 0.000 0.985 29 D HN 0.617 nan 8.370 nan 0.000 0.504 30 R N 0.857 121.323 120.500 -0.057 0.000 2.489 30 R HA 0.189 4.528 4.340 -0.001 0.000 0.287 30 R C 0.361 176.610 176.300 -0.084 0.000 1.053 30 R CA 0.241 56.298 56.100 -0.072 0.000 1.036 30 R CB 0.761 30.984 30.300 -0.127 0.000 0.966 30 R HN 0.188 nan 8.270 nan 0.000 0.432 31 E N 0.962 121.126 120.200 -0.060 0.000 2.481 31 E HA -0.069 4.280 4.350 -0.001 0.000 0.198 31 E C 0.123 176.683 176.600 -0.066 0.000 1.027 31 E CA 0.196 56.561 56.400 -0.059 0.000 0.900 31 E CB 0.431 30.109 29.700 -0.036 0.000 0.993 31 E HN 0.580 nan 8.360 nan 0.000 0.482 32 D N 0.530 120.888 120.400 -0.070 0.000 2.402 32 D HA -0.008 4.632 4.640 -0.001 0.000 0.216 32 D C 0.371 176.616 176.300 -0.092 0.000 1.128 32 D CA -0.069 53.897 54.000 -0.057 0.000 0.833 32 D CB 0.289 41.077 40.800 -0.019 0.000 0.971 32 D HN 0.025 nan 8.370 nan 0.000 0.503 33 V N -3.391 116.414 119.914 -0.182 0.000 3.007 33 V HA 0.745 4.864 4.120 -0.001 0.000 0.311 33 V C -1.235 174.600 176.094 -0.431 0.000 1.120 33 V CA -0.969 61.131 62.300 -0.333 0.000 0.980 33 V CB 2.415 33.913 31.823 -0.541 0.000 1.033 33 V HN 0.023 nan 8.190 nan 0.000 0.429 34 E N 1.964 121.893 120.200 -0.452 0.000 2.291 34 E HA 0.646 4.996 4.350 -0.001 0.000 0.276 34 E C -2.035 174.530 176.600 -0.058 0.000 0.896 34 E CA -0.553 55.687 56.400 -0.265 0.000 0.774 34 E CB 2.138 31.846 29.700 0.014 0.000 1.227 34 E HN 0.727 nan 8.360 nan 0.000 0.413 35 F N 2.279 122.318 119.950 0.147 0.000 2.561 35 F HA 0.642 5.168 4.527 -0.001 0.000 0.321 35 F C 0.436 176.192 175.800 -0.073 0.000 1.065 35 F CA -1.332 56.742 58.000 0.124 0.000 0.934 35 F CB 1.681 40.770 39.000 0.148 0.000 1.215 35 F HN 0.108 nan 8.300 nan 0.000 0.471 36 R N 1.385 121.912 120.500 0.046 0.000 2.670 36 R HA 0.721 5.060 4.340 -0.001 0.000 0.289 36 R C -1.537 174.765 176.300 0.003 0.000 0.965 36 R CA -0.997 55.008 56.100 -0.159 0.000 0.899 36 R CB 2.400 32.398 30.300 -0.503 0.000 1.173 36 R HN 0.427 nan 8.270 nan 0.000 0.456 37 V N 2.723 122.620 119.914 -0.028 0.000 2.531 37 V HA 0.519 4.638 4.120 -0.001 0.000 0.301 37 V C -0.153 175.920 176.094 -0.034 0.000 1.034 37 V CA -0.848 61.451 62.300 -0.001 0.000 0.865 37 V CB 1.928 33.727 31.823 -0.040 0.000 0.995 37 V HN 0.623 nan 8.190 nan 0.000 0.424 38 V N 1.667 121.570 119.914 -0.018 0.000 3.078 38 V HA 1.160 5.279 4.120 -0.001 0.000 0.311 38 V C -0.050 176.038 176.094 -0.009 0.000 1.138 38 V CA 0.057 62.343 62.300 -0.022 0.000 1.007 38 V CB 1.721 33.529 31.823 -0.025 0.000 1.045 38 V HN 1.303 nan 8.190 nan 0.000 0.432 39 G N 1.048 109.844 108.800 -0.007 0.000 2.340 39 G HA2 0.550 4.509 3.960 -0.001 0.000 0.299 39 G HA3 0.550 4.509 3.960 -0.001 0.000 0.299 39 G C -0.202 174.702 174.900 0.008 0.000 1.291 39 G CA 0.222 45.324 45.100 0.002 0.000 0.841 39 G HN 1.772 nan 8.290 nan 0.000 0.500 40 T N -2.346 112.217 114.554 0.016 0.000 3.296 40 T HA 0.567 4.917 4.350 -0.001 0.000 0.285 40 T C 0.921 175.629 174.700 0.013 0.000 1.014 40 T CA 1.099 63.210 62.100 0.019 0.000 0.920 40 T CB -0.041 68.848 68.868 0.035 0.000 1.143 40 T HN 2.243 nan 8.240 nan 0.000 0.522 41 S N 1.292 116.994 115.700 0.003 0.000 3.762 41 S HA -0.302 4.168 4.470 -0.001 0.000 0.627 41 S C 1.470 176.074 174.600 0.007 0.000 2.389 41 S CA 2.025 60.225 58.200 -0.000 0.000 3.978 41 S CB -1.438 61.763 63.200 0.001 0.000 0.234 41 S HN 1.531 nan 8.310 nan 0.000 0.960 42 V N 0.131 120.051 119.914 0.011 0.000 3.141 42 V HA 0.318 4.438 4.120 -0.001 0.000 0.265 42 V C 0.993 177.104 176.094 0.029 0.000 1.126 42 V CA 1.807 64.118 62.300 0.018 0.000 1.141 42 V CB -0.810 31.023 31.823 0.016 0.000 0.743 42 V HN 0.504 nan 8.190 nan 0.000 0.492 43 K N 2.073 122.491 120.400 0.030 0.000 2.297 43 K HA 0.505 4.825 4.320 -0.001 0.000 0.286 43 K C 0.295 176.928 176.600 0.056 0.000 1.053 43 K CA 0.173 56.483 56.287 0.039 0.000 0.940 43 K CB 0.968 33.487 32.500 0.032 0.000 1.019 43 K HN 0.606 nan 8.250 nan 0.000 0.475 44 M N 0.405 120.044 119.600 0.066 0.000 3.017 44 M HA 0.135 4.614 4.480 -0.001 0.000 0.423 44 M C -0.551 175.794 176.300 0.075 0.000 1.395 44 M CA -0.846 54.510 55.300 0.094 0.000 0.816 44 M CB 0.336 33.006 32.600 0.117 0.000 1.440 44 M HN 0.292 nan 8.290 nan 0.000 0.506 45 D N 0.811 121.244 120.400 0.055 0.000 2.368 45 D HA 0.148 4.788 4.640 -0.001 0.000 0.240 45 D C -1.975 174.347 176.300 0.037 0.000 1.169 45 D CA -1.034 52.990 54.000 0.040 0.000 0.906 45 D CB 0.553 41.372 40.800 0.031 0.000 1.187 45 D HN -0.014 nan 8.370 nan 0.000 0.435 46 P HA -0.196 nan 4.420 nan 0.000 0.216 46 P C 1.035 178.345 177.300 0.017 0.000 1.154 46 P CA 1.624 64.732 63.100 0.013 0.000 0.865 46 P CB 0.203 31.905 31.700 0.004 0.000 0.789 47 E N -1.155 119.056 120.200 0.019 0.000 2.031 47 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 47 E C 2.218 178.834 176.600 0.027 0.000 0.994 47 E CA 1.283 57.694 56.400 0.019 0.000 0.800 47 E CB -1.350 28.361 29.700 0.017 0.000 0.752 47 E HN 0.199 nan 8.360 nan 0.000 0.447 48 C N -0.082 119.238 119.300 0.034 0.000 2.429 48 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 48 C C 2.680 177.706 174.990 0.059 0.000 1.262 48 C CA 0.504 59.547 59.018 0.043 0.000 1.733 48 C CB -0.701 27.067 27.740 0.046 0.000 2.010 48 C HN 0.237 nan 8.230 nan 0.000 0.483 49 V N 0.531 120.487 119.914 0.069 0.000 2.358 49 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 49 V C 2.463 178.594 176.094 0.063 0.000 1.047 49 V CA 2.162 64.520 62.300 0.097 0.000 1.035 49 V CB -0.728 31.143 31.823 0.081 0.000 0.658 49 V HN 0.611 nan 8.190 nan 0.000 0.452 50 E N 0.227 120.446 120.200 0.032 0.000 2.077 50 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 50 E C 2.273 178.892 176.600 0.032 0.000 0.989 50 E CA 1.389 57.803 56.400 0.022 0.000 0.800 50 E CB -0.201 29.507 29.700 0.013 0.000 0.746 50 E HN 0.565 nan 8.360 nan 0.000 0.452 51 A N 1.226 124.067 122.820 0.033 0.000 1.908 51 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 51 A C 2.378 179.985 177.584 0.038 0.000 1.181 51 A CA 2.002 54.057 52.037 0.031 0.000 0.627 51 A CB -0.782 18.234 19.000 0.027 0.000 0.818 51 A HN 0.419 nan 8.150 nan 0.000 0.445 52 A N -0.648 122.206 122.820 0.056 0.000 1.877 52 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 52 A C 2.227 179.854 177.584 0.071 0.000 1.186 52 A CA 1.820 53.899 52.037 0.069 0.000 0.620 52 A CB -1.005 18.060 19.000 0.108 0.000 0.822 52 A HN 0.431 nan 8.150 nan 0.000 0.443 53 V N 0.332 120.295 119.914 0.082 0.000 2.407 53 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 53 V C 2.413 178.535 176.094 0.046 0.000 1.055 53 V CA 2.146 64.489 62.300 0.071 0.000 1.049 53 V CB -0.847 31.008 31.823 0.052 0.000 0.662 53 V HN 0.593 nan 8.190 nan 0.000 0.455 54 E N -0.404 119.819 120.200 0.038 0.000 2.077 54 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 54 E C 2.289 178.903 176.600 0.024 0.000 0.989 54 E CA 1.409 57.828 56.400 0.032 0.000 0.800 54 E CB -0.210 29.506 29.700 0.027 0.000 0.746 54 E HN 0.537 nan 8.360 nan 0.000 0.452 55 M N 0.465 120.076 119.600 0.019 0.000 2.082 55 M HA -0.236 4.244 4.480 -0.001 0.000 0.258 55 M C 2.557 178.853 176.300 -0.007 0.000 1.069 55 M CA 1.675 56.978 55.300 0.005 0.000 1.102 55 M CB -0.441 32.160 32.600 0.001 0.000 1.336 55 M HN 0.125 nan 8.290 nan 0.000 0.404 56 A N 0.477 123.295 122.820 -0.003 0.000 1.865 56 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 56 A C 2.059 179.620 177.584 -0.038 0.000 1.191 56 A CA 1.546 53.567 52.037 -0.028 0.000 0.623 56 A CB -1.001 17.992 19.000 -0.012 0.000 0.826 56 A HN 0.483 nan 8.150 nan 0.000 0.444 57 L N -0.599 120.625 121.223 0.001 0.000 2.141 57 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 57 L C 2.017 178.915 176.870 0.046 0.000 1.094 57 L CA 1.160 56.022 54.840 0.036 0.000 0.763 57 L CB -0.663 41.451 42.059 0.090 0.000 0.908 57 L HN 0.323 nan 8.230 nan 0.000 0.437 58 D N 0.490 120.908 120.400 0.030 0.000 2.097 58 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 58 D C 2.275 178.589 176.300 0.023 0.000 0.989 58 D CA 1.336 55.354 54.000 0.029 0.000 0.827 58 D CB -0.073 40.738 40.800 0.019 0.000 0.966 58 D HN 0.297 nan 8.370 nan 0.000 0.456 59 I N 1.307 121.876 120.570 -0.002 0.000 2.226 59 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 59 I C 2.473 178.615 176.117 0.041 0.000 1.100 59 I CA 0.934 62.228 61.300 -0.010 0.000 1.374 59 I CB -0.189 37.764 38.000 -0.078 0.000 1.057 59 I HN -0.090 nan 8.210 nan 0.000 0.413 60 A N 0.440 123.260 122.820 0.001 0.000 1.978 60 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 60 A C 2.175 179.814 177.584 0.092 0.000 1.170 60 A CA 1.781 53.794 52.037 -0.041 0.000 0.636 60 A CB -0.610 18.176 19.000 -0.358 0.000 0.810 60 A HN 0.485 nan 8.150 nan 0.000 0.448 61 E N -0.254 120.014 120.200 0.114 0.000 2.070 61 E HA -0.224 4.126 4.350 -0.001 0.000 0.197 61 E C 1.260 177.923 176.600 0.105 0.000 1.004 61 E CA 1.477 57.952 56.400 0.125 0.000 0.805 61 E CB -0.225 29.529 29.700 0.089 0.000 0.744 61 E HN 0.611 nan 8.360 nan 0.000 0.451 62 D N -0.570 119.890 120.400 0.100 0.000 2.240 62 D HA -0.044 4.595 4.640 -0.001 0.000 0.206 62 D C 1.607 177.994 176.300 0.145 0.000 0.963 62 D CA 0.331 54.390 54.000 0.099 0.000 0.863 62 D CB -0.094 40.757 40.800 0.084 0.000 0.973 62 D HN 0.048 nan 8.370 nan 0.000 0.501 63 F N 1.687 121.624 119.950 -0.022 0.000 2.234 63 F HA 0.005 4.531 4.527 -0.001 0.000 0.296 63 F C 0.318 176.098 175.800 -0.034 0.000 1.089 63 F CA 0.801 58.777 58.000 -0.040 0.000 1.343 63 F CB 0.104 39.061 39.000 -0.071 0.000 1.040 63 F HN -0.165 nan 8.300 nan 0.000 0.498 64 E N 0.885 121.063 120.200 -0.037 0.000 2.252 64 E HA -0.187 4.163 4.350 -0.001 0.000 0.199 64 E C -2.350 174.112 176.600 -0.230 0.000 1.352 64 E CA 0.055 56.417 56.400 -0.062 0.000 0.682 64 E CB -1.636 28.034 29.700 -0.050 0.000 1.142 64 E HN 0.259 nan 8.360 nan 0.000 0.367 65 P HA 0.025 nan 4.420 nan 0.000 0.275 65 P C 0.169 177.410 177.300 -0.098 0.000 1.228 65 P CA -0.081 62.859 63.100 -0.266 0.000 0.786 65 P CB 0.784 32.356 31.700 -0.214 0.000 0.927 66 D N 0.952 121.280 120.400 -0.120 0.000 2.234 66 D HA 0.025 4.664 4.640 -0.001 0.000 0.205 66 D C 0.659 177.086 176.300 0.212 0.000 0.962 66 D CA 1.505 55.543 54.000 0.062 0.000 0.855 66 D CB 0.047 40.904 40.800 0.095 0.000 0.951 66 D HN 0.477 nan 8.370 nan 0.000 0.500 67 F N -1.061 118.910 119.950 0.034 0.000 2.713 67 F HA 0.559 5.086 4.527 -0.001 0.000 0.311 67 F C -1.611 174.138 175.800 -0.085 0.000 1.141 67 F CA -1.399 56.614 58.000 0.021 0.000 0.939 67 F CB 1.042 40.059 39.000 0.028 0.000 1.325 67 F HN -0.394 nan 8.300 nan 0.000 0.453 68 I N 2.262 122.917 120.570 0.141 0.000 2.545 68 I HA 0.597 4.766 4.170 -0.001 0.000 0.292 68 I C -1.210 174.946 176.117 0.065 0.000 1.040 68 I CA -1.333 59.942 61.300 -0.042 0.000 1.068 68 I CB 2.227 40.208 38.000 -0.031 0.000 1.251 68 I HN 0.494 nan 8.210 nan 0.000 0.424 69 V N 5.718 125.558 119.914 -0.123 0.000 2.417 69 V HA 0.291 4.410 4.120 -0.001 0.000 0.291 69 V C -1.035 175.117 176.094 0.097 0.000 1.024 69 V CA -0.735 61.561 62.300 -0.005 0.000 0.861 69 V CB 1.603 33.291 31.823 -0.225 0.000 0.985 69 V HN 0.516 nan 8.190 nan 0.000 0.436 70 Y N 3.426 123.777 120.300 0.084 0.000 2.331 70 Y HA 0.750 5.300 4.550 -0.001 0.000 0.338 70 Y C 0.387 176.362 175.900 0.125 0.000 0.976 70 Y CA -0.351 57.803 58.100 0.090 0.000 1.137 70 Y CB 1.597 40.103 38.460 0.075 0.000 1.172 70 Y HN 0.707 nan 8.280 nan 0.000 0.478 71 G N 2.697 111.216 108.800 -0.468 0.000 2.566 71 G HA2 0.663 4.622 3.960 -0.001 0.000 0.311 71 G HA3 0.663 4.622 3.960 -0.001 0.000 0.311 71 G C -0.812 173.846 174.900 -0.403 0.000 1.322 71 G CA -0.381 44.569 45.100 -0.250 0.000 0.969 71 G HN 1.184 nan 8.290 nan 0.000 0.490 72 G N 1.161 109.885 108.800 -0.126 0.000 2.324 72 G HA2 0.506 4.465 3.960 -0.001 0.000 0.293 72 G HA3 0.506 4.465 3.960 -0.001 0.000 0.293 72 G C -3.461 171.490 174.900 0.084 0.000 1.297 72 G CA -0.747 44.330 45.100 -0.039 0.000 0.853 72 G HN 0.601 nan 8.290 nan 0.000 0.535 73 P HA 0.215 nan 4.420 nan 0.000 0.269 73 P C 0.154 177.529 177.300 0.125 0.000 1.209 73 P CA 0.174 63.339 63.100 0.108 0.000 0.776 73 P CB 0.415 32.174 31.700 0.098 0.000 0.876 74 N N 2.710 121.472 118.700 0.103 0.000 2.584 74 N HA -0.156 4.583 4.740 -0.001 0.000 0.291 74 N C -1.691 173.868 175.510 0.082 0.000 1.203 74 N CA 0.058 53.155 53.050 0.078 0.000 0.735 74 N CB -0.735 37.786 38.487 0.057 0.000 0.936 74 N HN 0.254 nan 8.380 nan 0.000 0.549 75 P HA -0.106 nan 4.420 nan 0.000 0.220 75 P C 0.886 178.192 177.300 0.011 0.000 1.144 75 P CA 1.941 65.078 63.100 0.062 0.000 0.800 75 P CB 0.091 31.819 31.700 0.047 0.000 0.772 76 A N -1.136 121.684 122.820 0.000 0.000 2.169 76 A HA 0.356 4.676 4.320 -0.001 0.000 0.212 76 A C 1.298 178.870 177.584 -0.020 0.000 1.153 76 A CA 0.420 52.445 52.037 -0.020 0.000 0.756 76 A CB -0.890 18.092 19.000 -0.029 0.000 0.813 76 A HN 0.230 nan 8.150 nan 0.000 0.471 77 A N 0.333 123.149 122.820 -0.006 0.000 2.406 77 A HA 0.481 4.800 4.320 -0.001 0.000 0.243 77 A C -0.960 176.618 177.584 -0.011 0.000 1.082 77 A CA -0.854 51.178 52.037 -0.009 0.000 0.786 77 A CB -0.071 18.936 19.000 0.013 0.000 1.029 77 A HN 0.156 nan 8.150 nan 0.000 0.495 78 P HA -0.168 nan 4.420 nan 0.000 0.215 78 P C 1.687 178.978 177.300 -0.014 0.000 1.157 78 P CA 2.204 65.296 63.100 -0.015 0.000 0.874 78 P CB -0.022 31.672 31.700 -0.010 0.000 0.790 79 G N 0.082 108.884 108.800 0.004 0.000 2.433 79 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 79 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 79 G C -0.777 174.101 174.900 -0.037 0.000 1.186 79 G CA 1.101 46.206 45.100 0.009 0.000 0.779 79 G HN 0.274 nan 8.290 nan 0.000 0.543 80 P HA -0.006 nan 4.420 nan 0.000 0.218 80 P C 2.159 179.351 177.300 -0.180 0.000 1.149 80 P CA 1.418 64.433 63.100 -0.141 0.000 0.817 80 P CB 0.009 31.737 31.700 0.048 0.000 0.785 81 S N -0.321 115.325 115.700 -0.090 0.000 2.382 81 S HA -0.167 4.302 4.470 -0.001 0.000 0.228 81 S C 1.894 176.440 174.600 -0.089 0.000 1.027 81 S CA 1.454 59.608 58.200 -0.077 0.000 0.991 81 S CB -0.545 62.627 63.200 -0.047 0.000 0.823 81 S HN 0.141 nan 8.310 nan 0.000 0.469 82 K N 2.302 122.648 120.400 -0.090 0.000 2.057 82 K HA 0.120 4.440 4.320 -0.001 0.000 0.206 82 K C 1.993 178.521 176.600 -0.120 0.000 1.050 82 K CA 1.336 57.576 56.287 -0.079 0.000 0.935 82 K CB -0.684 31.784 32.500 -0.053 0.000 0.715 82 K HN 0.206 nan 8.250 nan 0.000 0.439 83 A N 0.984 123.667 122.820 -0.229 0.000 1.933 83 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 83 A C 2.125 179.571 177.584 -0.230 0.000 1.175 83 A CA 1.609 53.453 52.037 -0.322 0.000 0.628 83 A CB -0.482 18.018 19.000 -0.833 0.000 0.814 83 A HN 0.352 nan 8.150 nan 0.000 0.444 84 R N -0.641 119.734 120.500 -0.208 0.000 2.081 84 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 84 R C 2.341 178.612 176.300 -0.049 0.000 1.131 84 R CA 1.487 57.529 56.100 -0.098 0.000 0.960 84 R CB -0.358 29.900 30.300 -0.071 0.000 0.856 84 R HN 0.815 nan 8.270 nan 0.000 0.436 85 E N 1.017 121.184 120.200 -0.053 0.000 2.038 85 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 85 E C 2.014 178.605 176.600 -0.015 0.000 1.000 85 E CA 1.493 57.876 56.400 -0.028 0.000 0.803 85 E CB -0.015 29.667 29.700 -0.031 0.000 0.750 85 E HN 0.252 nan 8.360 nan 0.000 0.448 86 M N 0.384 119.971 119.600 -0.021 0.000 2.117 86 M HA -0.178 4.301 4.480 -0.001 0.000 0.262 86 M C 2.455 178.772 176.300 0.027 0.000 1.065 86 M CA 1.395 56.696 55.300 0.002 0.000 1.114 86 M CB -0.236 32.364 32.600 -0.000 0.000 1.361 86 M HN 0.190 nan 8.290 nan 0.000 0.408 87 L N -0.407 120.830 121.223 0.023 0.000 2.109 87 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 87 L C 2.851 179.759 176.870 0.064 0.000 1.086 87 L CA 0.881 55.759 54.840 0.064 0.000 0.760 87 L CB -0.856 41.241 42.059 0.065 0.000 0.910 87 L HN 0.295 nan 8.230 nan 0.000 0.437 88 A N -0.173 122.669 122.820 0.037 0.000 1.933 88 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 88 A C 1.880 179.479 177.584 0.025 0.000 1.175 88 A CA 1.832 53.889 52.037 0.032 0.000 0.628 88 A CB -0.421 18.591 19.000 0.020 0.000 0.814 88 A HN 0.330 nan 8.150 nan 0.000 0.444 89 D N 0.262 120.675 120.400 0.021 0.000 2.219 89 D HA -0.035 4.604 4.640 -0.001 0.000 0.205 89 D C 1.554 177.862 176.300 0.012 0.000 0.970 89 D CA 1.098 55.106 54.000 0.013 0.000 0.851 89 D CB -0.299 40.509 40.800 0.013 0.000 0.943 89 D HN 0.541 nan 8.370 nan 0.000 0.488 90 S N 0.371 116.093 115.700 0.036 0.000 2.617 90 S HA 0.026 4.496 4.470 -0.001 0.000 0.259 90 S C 1.245 175.815 174.600 -0.051 0.000 1.301 90 S CA -0.398 57.822 58.200 0.033 0.000 0.984 90 S CB 1.456 64.756 63.200 0.166 0.000 0.954 90 S HN 0.271 nan 8.310 nan 0.000 0.572 91 E N -0.381 119.685 120.200 -0.224 0.000 2.427 91 E HA -0.031 4.318 4.350 -0.001 0.000 0.196 91 E C -0.741 175.650 176.600 -0.349 0.000 1.028 91 E CA 0.184 56.379 56.400 -0.342 0.000 0.864 91 E CB -0.263 29.135 29.700 -0.503 0.000 0.813 91 E HN 0.725 nan 8.360 nan 0.000 0.514 92 Y N 1.799 122.121 120.300 0.036 0.000 2.313 92 Y HA 0.343 4.892 4.550 -0.001 0.000 0.332 92 Y C -2.050 173.890 175.900 0.067 0.000 1.071 92 Y CA -3.257 54.873 58.100 0.051 0.000 1.169 92 Y CB 0.534 39.024 38.460 0.050 0.000 1.192 92 Y HN -0.042 nan 8.280 nan 0.000 0.487 93 P HA 0.223 nan 4.420 nan 0.000 0.265 93 P C -0.964 176.469 177.300 0.221 0.000 1.193 93 P CA 0.181 63.388 63.100 0.179 0.000 0.765 93 P CB 0.679 32.480 31.700 0.168 0.000 0.823 94 A N 2.550 125.467 122.820 0.161 0.000 2.475 94 A HA 0.685 5.004 4.320 -0.001 0.000 0.301 94 A C -1.296 176.370 177.584 0.136 0.000 1.059 94 A CA -0.562 51.576 52.037 0.170 0.000 0.710 94 A CB 1.456 20.549 19.000 0.156 0.000 1.288 94 A HN 0.289 nan 8.150 nan 0.000 0.408 95 V N 2.839 122.855 119.914 0.168 0.000 2.588 95 V HA 0.433 4.552 4.120 -0.001 0.000 0.304 95 V C -0.836 175.394 176.094 0.227 0.000 1.042 95 V CA -0.559 61.837 62.300 0.160 0.000 0.877 95 V CB 1.666 33.583 31.823 0.157 0.000 0.996 95 V HN 0.702 nan 8.190 nan 0.000 0.425 96 I N 5.628 126.335 120.570 0.229 0.000 2.312 96 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 96 I C -0.292 175.982 176.117 0.262 0.000 1.008 96 I CA -0.657 60.807 61.300 0.275 0.000 1.226 96 I CB 1.313 39.456 38.000 0.238 0.000 1.371 96 I HN 0.316 nan 8.210 nan 0.000 0.468 97 I N 5.751 126.477 120.570 0.261 0.000 2.331 97 I HA 0.653 4.823 4.170 -0.001 0.000 0.292 97 I C 0.763 176.992 176.117 0.187 0.000 0.998 97 I CA -0.007 61.425 61.300 0.220 0.000 1.267 97 I CB 0.812 38.951 38.000 0.231 0.000 1.386 97 I HN 0.710 nan 8.210 nan 0.000 0.476 98 G N 5.564 114.464 108.800 0.167 0.000 2.815 98 G HA2 0.659 4.619 3.960 -0.001 0.000 0.305 98 G HA3 0.659 4.619 3.960 -0.001 0.000 0.305 98 G C -1.509 173.462 174.900 0.118 0.000 1.277 98 G CA -0.412 44.772 45.100 0.139 0.000 0.795 98 G HN 0.491 nan 8.290 nan 0.000 0.528 99 D N -1.616 118.843 120.400 0.097 0.000 2.689 99 D HA 0.625 5.265 4.640 -0.001 0.000 0.255 99 D C 1.423 177.761 176.300 0.063 0.000 1.113 99 D CA 0.132 54.183 54.000 0.085 0.000 1.115 99 D CB 0.889 41.742 40.800 0.089 0.000 1.334 99 D HN 0.643 nan 8.370 nan 0.000 0.621 100 A N -0.366 122.488 122.820 0.057 0.000 1.908 100 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 100 A C -0.534 177.064 177.584 0.025 0.000 1.181 100 A CA 1.632 53.693 52.037 0.039 0.000 0.627 100 A CB -1.923 17.102 19.000 0.041 0.000 0.818 100 A HN 0.591 nan 8.150 nan 0.000 0.445 101 P HA -0.145 nan 4.420 nan 0.000 0.220 101 P C 1.551 178.850 177.300 -0.002 0.000 1.144 101 P CA 1.707 64.816 63.100 0.014 0.000 0.800 101 P CB -0.597 31.117 31.700 0.023 0.000 0.772 102 G N -0.102 108.701 108.800 0.005 0.000 2.498 102 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 102 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 102 G C 1.516 176.371 174.900 -0.075 0.000 1.119 102 G CA 0.197 45.284 45.100 -0.022 0.000 0.766 102 G HN 0.263 nan 8.290 nan 0.000 0.552 103 L N -0.301 120.886 121.223 -0.059 0.000 2.127 103 L HA -0.097 4.243 4.340 -0.001 0.000 0.211 103 L C 2.881 179.703 176.870 -0.081 0.000 1.089 103 L CA 1.196 55.987 54.840 -0.080 0.000 0.757 103 L CB -0.237 41.799 42.059 -0.039 0.000 0.899 103 L HN 0.212 nan 8.230 nan 0.000 0.434 104 K N -0.305 120.061 120.400 -0.058 0.000 2.211 104 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 104 K C 1.346 177.907 176.600 -0.065 0.000 1.047 104 K CA 1.437 57.693 56.287 -0.052 0.000 0.935 104 K CB -0.025 32.451 32.500 -0.040 0.000 0.728 104 K HN 0.363 nan 8.250 nan 0.000 0.452 105 V N -2.293 117.570 119.914 -0.085 0.000 3.085 105 V HA 0.207 4.327 4.120 -0.001 0.000 0.345 105 V C 1.359 177.366 176.094 -0.145 0.000 1.397 105 V CA -0.335 61.911 62.300 -0.089 0.000 1.165 105 V CB 0.321 32.104 31.823 -0.067 0.000 1.153 105 V HN 0.050 nan 8.190 nan 0.000 0.495 106 K N 0.991 121.270 120.400 -0.201 0.000 2.025 106 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 106 K C 1.588 178.062 176.600 -0.210 0.000 1.049 106 K CA 2.235 58.306 56.287 -0.360 0.000 0.933 106 K CB 0.012 32.307 32.500 -0.341 0.000 0.714 106 K HN 0.497 nan 8.250 nan 0.000 0.438 107 D N 0.475 120.814 120.400 -0.103 0.000 2.144 107 D HA -0.151 4.488 4.640 -0.001 0.000 0.200 107 D C 1.716 178.002 176.300 -0.023 0.000 0.978 107 D CA 0.920 54.898 54.000 -0.037 0.000 0.833 107 D CB -0.050 40.735 40.800 -0.025 0.000 0.961 107 D HN 0.365 nan 8.370 nan 0.000 0.470 108 E N -0.032 120.145 120.200 -0.038 0.000 2.058 108 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 108 E C 2.100 178.694 176.600 -0.010 0.000 0.997 108 E CA 0.873 57.258 56.400 -0.025 0.000 0.801 108 E CB -0.001 29.678 29.700 -0.035 0.000 0.746 108 E HN 0.192 nan 8.360 nan 0.000 0.450 109 M N 0.219 119.804 119.600 -0.024 0.000 2.108 109 M HA -0.199 4.281 4.480 -0.001 0.000 0.261 109 M C 2.107 178.462 176.300 0.092 0.000 1.066 109 M CA 1.566 56.882 55.300 0.027 0.000 1.107 109 M CB -0.240 32.364 32.600 0.007 0.000 1.356 109 M HN 0.134 nan 8.290 nan 0.000 0.406 110 E N -0.051 120.211 120.200 0.104 0.000 2.077 110 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 110 E C 1.886 178.525 176.600 0.065 0.000 0.989 110 E CA 1.218 57.692 56.400 0.124 0.000 0.800 110 E CB -0.124 29.656 29.700 0.133 0.000 0.746 110 E HN 0.515 nan 8.360 nan 0.000 0.452 111 E N 0.821 121.045 120.200 0.040 0.000 2.110 111 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 111 E C 1.860 178.474 176.600 0.024 0.000 0.988 111 E CA 0.872 57.287 56.400 0.024 0.000 0.804 111 E CB 0.145 29.852 29.700 0.012 0.000 0.745 111 E HN 0.224 nan 8.360 nan 0.000 0.458 112 Q N -1.036 118.781 119.800 0.027 0.000 2.488 112 Q HA -0.003 4.336 4.340 -0.001 0.000 0.211 112 Q C 0.910 176.931 176.000 0.035 0.000 0.967 112 Q CA 0.526 56.344 55.803 0.026 0.000 0.926 112 Q CB 0.398 29.151 28.738 0.024 0.000 0.992 112 Q HN 0.447 nan 8.270 nan 0.000 0.506 113 G N 0.809 109.635 108.800 0.043 0.000 2.160 113 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 113 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 113 G C -0.188 174.744 174.900 0.053 0.000 1.022 113 G CA -0.080 45.044 45.100 0.041 0.000 0.741 113 G HN 0.223 nan 8.290 nan 0.000 0.508 114 L N 0.195 121.465 121.223 0.078 0.000 2.334 114 L HA 0.725 5.064 4.340 -0.001 0.000 0.275 114 L C 1.301 178.237 176.870 0.110 0.000 1.036 114 L CA -0.533 54.364 54.840 0.096 0.000 0.807 114 L CB 1.549 43.676 42.059 0.112 0.000 1.231 114 L HN 0.197 nan 8.230 nan 0.000 0.438 115 G N 0.750 109.586 108.800 0.060 0.000 2.537 115 G HA2 0.477 4.437 3.960 -0.001 0.000 0.273 115 G HA3 0.477 4.437 3.960 -0.001 0.000 0.273 115 G C -1.432 173.532 174.900 0.107 0.000 1.189 115 G CA -0.115 44.968 45.100 -0.027 0.000 0.881 115 G HN 0.630 nan 8.290 nan 0.000 0.535 116 Y N -2.075 118.218 120.300 -0.013 0.000 2.552 116 Y HA 0.706 5.255 4.550 -0.001 0.000 0.337 116 Y C -1.038 174.848 175.900 -0.023 0.000 1.094 116 Y CA -1.687 56.418 58.100 0.008 0.000 1.028 116 Y CB 1.425 39.898 38.460 0.022 0.000 1.321 116 Y HN 0.396 nan 8.280 nan 0.000 0.456 117 I N 4.542 125.221 120.570 0.181 0.000 2.476 117 I HA 0.337 4.507 4.170 -0.001 0.000 0.281 117 I C -1.260 174.964 176.117 0.178 0.000 1.040 117 I CA -0.614 60.755 61.300 0.117 0.000 1.094 117 I CB 1.703 39.707 38.000 0.006 0.000 1.219 117 I HN 0.549 nan 8.210 nan 0.000 0.450 118 L N 6.840 128.181 121.223 0.197 0.000 2.280 118 L HA 0.509 4.849 4.340 -0.001 0.000 0.287 118 L C -0.442 176.493 176.870 0.108 0.000 1.023 118 L CA -0.862 54.063 54.840 0.142 0.000 0.819 118 L CB 1.791 43.918 42.059 0.113 0.000 1.212 118 L HN 0.287 nan 8.230 nan 0.000 0.420 119 V N 4.446 124.420 119.914 0.099 0.000 2.277 119 V HA 0.166 4.285 4.120 -0.001 0.000 0.269 119 V C 1.004 177.138 176.094 0.068 0.000 1.036 119 V CA -0.564 61.786 62.300 0.083 0.000 0.821 119 V CB 0.845 32.728 31.823 0.100 0.000 1.052 119 V HN 0.738 nan 8.190 nan 0.000 0.462 120 K N 4.058 124.490 120.400 0.054 0.000 2.063 120 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 120 K C -0.717 175.909 176.600 0.043 0.000 1.048 120 K CA 1.492 57.808 56.287 0.047 0.000 0.928 120 K CB -0.784 31.739 32.500 0.038 0.000 0.713 120 K HN 0.511 nan 8.250 nan 0.000 0.442 121 P HA -0.103 nan 4.420 nan 0.000 0.230 121 P C -0.146 177.169 177.300 0.025 0.000 1.158 121 P CA 0.842 63.951 63.100 0.016 0.000 0.769 121 P CB 0.028 31.719 31.700 -0.015 0.000 0.807 122 D N 0.630 121.059 120.400 0.049 0.000 2.600 122 D HA 0.181 4.820 4.640 -0.001 0.000 0.226 122 D C -0.031 176.337 176.300 0.113 0.000 1.119 122 D CA -0.021 54.026 54.000 0.078 0.000 1.051 122 D CB -0.510 40.349 40.800 0.098 0.000 1.106 122 D HN 0.017 nan 8.370 nan 0.000 0.491 123 A N 3.089 125.991 122.820 0.136 0.000 2.401 123 A HA 0.265 4.585 4.320 -0.001 0.000 0.259 123 A C 0.684 178.385 177.584 0.196 0.000 1.103 123 A CA -0.516 51.619 52.037 0.162 0.000 0.789 123 A CB 0.469 19.573 19.000 0.173 0.000 1.035 123 A HN 0.595 nan 8.150 nan 0.000 0.491 124 M N 2.466 122.140 119.600 0.123 0.000 2.251 124 M HA 0.187 4.666 4.480 -0.001 0.000 0.343 124 M C -0.219 176.055 176.300 -0.043 0.000 1.245 124 M CA -0.290 55.044 55.300 0.058 0.000 1.061 124 M CB 0.016 32.660 32.600 0.074 0.000 1.723 124 M HN 0.668 nan 8.290 nan 0.000 0.449 125 L N 3.953 125.024 121.223 -0.252 0.000 2.567 125 L HA 0.710 5.049 4.340 -0.001 0.000 0.238 125 L C 0.578 177.384 176.870 -0.106 0.000 1.168 125 L CA -0.528 54.004 54.840 -0.513 0.000 0.817 125 L CB -0.548 40.872 42.059 -1.064 0.000 1.409 125 L HN 0.671 nan 8.230 nan 0.000 0.502 126 G N -0.359 108.525 108.800 0.140 0.000 3.209 126 G HA2 0.485 4.445 3.960 -0.001 0.000 0.274 126 G HA3 0.485 4.445 3.960 -0.001 0.000 0.274 126 G C 0.158 175.057 174.900 -0.003 0.000 0.850 126 G CA 0.041 45.163 45.100 0.037 0.000 1.907 126 G HN 0.996 nan 8.290 nan 0.000 0.591 127 A N 3.145 125.909 122.820 -0.094 0.000 3.037 127 A HA 0.497 4.817 4.320 -0.001 0.000 0.272 127 A C 0.572 178.077 177.584 -0.130 0.000 1.723 127 A CA -0.361 51.617 52.037 -0.099 0.000 1.413 127 A CB -0.041 18.891 19.000 -0.114 0.000 1.112 127 A HN 0.375 nan 8.150 nan 0.000 0.606 128 R N 0.492 120.954 120.500 -0.063 0.000 2.534 128 R HA 0.310 4.649 4.340 -0.001 0.000 0.301 128 R C 0.904 177.220 176.300 0.027 0.000 0.961 128 R CA -0.713 55.352 56.100 -0.059 0.000 0.871 128 R CB 1.158 31.438 30.300 -0.034 0.000 1.170 128 R HN 0.749 nan 8.270 nan 0.000 0.446 129 R N 1.469 121.978 120.500 0.015 0.000 2.139 129 R HA -0.187 4.152 4.340 -0.001 0.000 0.243 129 R C 0.433 176.761 176.300 0.048 0.000 1.145 129 R CA 1.930 58.042 56.100 0.021 0.000 0.976 129 R CB 0.331 30.642 30.300 0.019 0.000 0.866 129 R HN 0.528 nan 8.270 nan 0.000 0.449 130 E N -1.172 119.090 120.200 0.103 0.000 2.268 130 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 130 E C 1.012 177.703 176.600 0.152 0.000 0.995 130 E CA 1.085 57.554 56.400 0.115 0.000 0.836 130 E CB -0.019 29.767 29.700 0.143 0.000 0.763 130 E HN 0.352 nan 8.360 nan 0.000 0.491 131 F N -0.606 119.331 119.950 -0.023 0.000 2.537 131 F HA 0.286 4.811 4.527 -0.003 0.000 0.275 131 F C 0.211 175.965 175.800 -0.076 0.000 0.947 131 F CA -0.440 57.522 58.000 -0.063 0.000 1.238 131 F CB 0.315 39.251 39.000 -0.106 0.000 1.071 131 F HN -0.118 nan 8.300 nan 0.000 0.749 132 L N 3.457 124.560 121.223 -0.200 0.000 2.334 132 L HA 0.241 4.580 4.340 -0.001 0.000 0.286 132 L C -0.281 176.487 176.870 -0.170 0.000 1.108 132 L CA -0.264 54.407 54.840 -0.281 0.000 0.875 132 L CB -0.798 41.193 42.059 -0.112 0.000 1.246 132 L HN 0.285 nan 8.230 nan 0.000 0.439 133 D N 3.964 124.246 120.400 -0.198 0.000 2.478 133 D HA 0.346 4.986 4.640 -0.001 0.000 0.263 133 D C -2.149 174.100 176.300 -0.085 0.000 1.153 133 D CA -2.054 51.879 54.000 -0.112 0.000 1.038 133 D CB 0.618 41.360 40.800 -0.097 0.000 1.120 133 D HN 0.135 nan 8.370 nan 0.000 0.564 134 P HA -0.133 nan 4.420 nan 0.000 0.216 134 P C 1.720 179.005 177.300 -0.025 0.000 1.153 134 P CA 0.877 63.959 63.100 -0.030 0.000 0.858 134 P CB 0.185 31.873 31.700 -0.020 0.000 0.789 135 V N -0.094 119.799 119.914 -0.035 0.000 2.343 135 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 135 V C 2.562 178.642 176.094 -0.022 0.000 1.051 135 V CA 2.134 64.419 62.300 -0.024 0.000 1.036 135 V CB -1.087 30.720 31.823 -0.028 0.000 0.654 135 V HN 0.124 nan 8.190 nan 0.000 0.451 136 E N 0.053 120.208 120.200 -0.075 0.000 2.077 136 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 136 E C 2.179 178.809 176.600 0.051 0.000 0.989 136 E CA 1.805 58.158 56.400 -0.078 0.000 0.800 136 E CB -0.432 29.056 29.700 -0.354 0.000 0.746 136 E HN 0.489 nan 8.360 nan 0.000 0.452 137 M N -0.159 119.452 119.600 0.019 0.000 2.106 137 M HA -0.218 4.262 4.480 -0.001 0.000 0.259 137 M C 2.055 178.419 176.300 0.107 0.000 1.068 137 M CA 2.216 57.558 55.300 0.071 0.000 1.100 137 M CB -0.312 32.303 32.600 0.024 0.000 1.351 137 M HN 0.222 nan 8.290 nan 0.000 0.404 138 A N 0.618 123.477 122.820 0.065 0.000 1.898 138 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 138 A C 2.002 179.627 177.584 0.069 0.000 1.181 138 A CA 1.445 53.518 52.037 0.060 0.000 0.620 138 A CB -0.861 18.158 19.000 0.032 0.000 0.819 138 A HN 0.622 nan 8.150 nan 0.000 0.442 139 I N -1.863 118.752 120.570 0.074 0.000 2.163 139 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 139 I C 2.483 178.647 176.117 0.078 0.000 1.085 139 I CA 2.044 63.388 61.300 0.074 0.000 1.347 139 I CB -0.475 37.576 38.000 0.085 0.000 1.044 139 I HN 0.562 nan 8.210 nan 0.000 0.408 140 Y N 1.961 122.248 120.300 -0.021 0.000 2.165 140 Y HA -0.293 4.257 4.550 -0.001 0.000 0.286 140 Y C 2.464 178.319 175.900 -0.075 0.000 1.155 140 Y CA 1.788 59.811 58.100 -0.129 0.000 1.164 140 Y CB -0.342 37.943 38.460 -0.291 0.000 0.978 140 Y HN 0.176 nan 8.280 nan 0.000 0.513 141 N N 0.322 119.104 118.700 0.137 0.000 2.166 141 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 141 N C 1.931 177.430 175.510 -0.017 0.000 1.019 141 N CA 1.219 54.310 53.050 0.067 0.000 0.856 141 N CB -0.366 38.190 38.487 0.116 0.000 0.993 141 N HN 0.538 nan 8.380 nan 0.000 0.426 142 A N 1.541 124.354 122.820 -0.011 0.000 1.877 142 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 142 A C 1.857 179.405 177.584 -0.060 0.000 1.186 142 A CA 1.509 53.536 52.037 -0.015 0.000 0.620 142 A CB -0.391 18.610 19.000 0.002 0.000 0.822 142 A HN 0.140 nan 8.150 nan 0.000 0.443 143 D N -0.418 119.911 120.400 -0.119 0.000 2.097 143 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 143 D C 1.874 178.044 176.300 -0.218 0.000 0.989 143 D CA 1.434 55.336 54.000 -0.165 0.000 0.827 143 D CB -0.452 40.227 40.800 -0.203 0.000 0.966 143 D HN 0.345 nan 8.370 nan 0.000 0.456 144 L N 0.491 121.518 121.223 -0.328 0.000 2.046 144 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 144 L C 2.250 179.025 176.870 -0.159 0.000 1.077 144 L CA 1.463 56.128 54.840 -0.293 0.000 0.747 144 L CB -0.489 41.355 42.059 -0.359 0.000 0.896 144 L HN -0.007 nan 8.230 nan 0.000 0.432 145 M N -1.098 118.461 119.600 -0.067 0.000 2.159 145 M HA -0.228 4.251 4.480 -0.001 0.000 0.263 145 M C 2.218 178.506 176.300 -0.020 0.000 1.063 145 M CA 1.768 57.092 55.300 0.040 0.000 1.110 145 M CB -0.131 32.548 32.600 0.132 0.000 1.374 145 M HN 0.187 nan 8.290 nan 0.000 0.411 146 K N 0.319 120.696 120.400 -0.038 0.000 2.032 146 K HA -0.106 4.214 4.320 -0.001 0.000 0.209 146 K C 1.540 178.091 176.600 -0.082 0.000 1.048 146 K CA 2.002 58.266 56.287 -0.037 0.000 0.927 146 K CB -1.009 31.471 32.500 -0.034 0.000 0.712 146 K HN 0.325 nan 8.250 nan 0.000 0.441 147 V N 1.112 120.952 119.914 -0.122 0.000 2.255 147 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 147 V C 2.376 178.348 176.094 -0.203 0.000 1.051 147 V CA 2.084 64.304 62.300 -0.133 0.000 1.018 147 V CB -0.453 31.286 31.823 -0.140 0.000 0.641 147 V HN 0.287 nan 8.190 nan 0.000 0.445 148 L N -0.274 120.729 121.223 -0.366 0.000 2.141 148 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 148 L C 2.612 179.025 176.870 -0.761 0.000 1.094 148 L CA 1.295 55.735 54.840 -0.667 0.000 0.763 148 L CB -0.776 40.625 42.059 -1.095 0.000 0.908 148 L HN 0.367 nan 8.230 nan 0.000 0.437 149 A N 0.230 122.752 122.820 -0.497 0.000 1.840 149 A HA -0.011 4.309 4.320 -0.001 0.000 0.214 149 A C 2.463 180.039 177.584 -0.013 0.000 1.198 149 A CA 1.355 53.343 52.037 -0.082 0.000 0.608 149 A CB -0.737 18.351 19.000 0.146 0.000 0.839 149 A HN 0.322 nan 8.150 nan 0.000 0.443 150 A N -0.383 122.437 122.820 -0.000 0.000 2.119 150 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 150 A C 2.165 179.844 177.584 0.158 0.000 1.153 150 A CA 2.034 54.114 52.037 0.072 0.000 0.692 150 A CB -1.047 17.994 19.000 0.068 0.000 0.799 150 A HN 0.721 nan 8.150 nan 0.000 0.458 151 T N -4.865 109.750 114.554 0.101 0.000 3.081 151 T HA 0.379 4.729 4.350 -0.001 0.000 0.255 151 T C 1.449 176.263 174.700 0.190 0.000 1.113 151 T CA 1.161 63.389 62.100 0.214 0.000 1.082 151 T CB 0.132 69.043 68.868 0.073 0.000 0.939 151 T HN 1.549 nan 8.240 nan 0.000 0.506 152 G N 0.217 109.040 108.800 0.038 0.000 2.176 152 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.232 152 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.232 152 G C 0.881 175.784 174.900 0.006 0.000 0.986 152 G CA 0.141 45.230 45.100 -0.017 0.000 0.643 152 G HN 0.454 nan 8.290 nan 0.000 0.522 153 V N 0.497 120.392 119.914 -0.030 0.000 2.287 153 V HA -0.120 4.000 4.120 -0.001 0.000 0.248 153 V C 2.398 178.550 176.094 0.098 0.000 1.053 153 V CA 2.565 64.851 62.300 -0.022 0.000 1.027 153 V CB -0.702 31.049 31.823 -0.120 0.000 0.646 153 V HN 0.507 nan 8.190 nan 0.000 0.447 154 F N -0.469 119.502 119.950 0.035 0.000 2.269 154 F HA -0.160 4.366 4.527 -0.001 0.000 0.301 154 F C 2.699 178.525 175.800 0.042 0.000 1.082 154 F CA 1.091 59.117 58.000 0.044 0.000 1.360 154 F CB -0.140 38.884 39.000 0.040 0.000 1.041 154 F HN 0.018 nan 8.300 nan 0.000 0.512 155 R N 0.403 121.017 120.500 0.190 0.000 2.092 155 R HA -0.125 4.214 4.340 -0.001 0.000 0.231 155 R C 2.026 178.373 176.300 0.078 0.000 1.119 155 R CA 1.118 57.277 56.100 0.097 0.000 0.970 155 R CB -0.273 30.042 30.300 0.025 0.000 0.864 155 R HN 0.119 nan 8.270 nan 0.000 0.440 156 V N 0.099 120.057 119.914 0.073 0.000 2.343 156 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 156 V C 2.300 178.424 176.094 0.050 0.000 1.051 156 V CA 1.527 63.854 62.300 0.045 0.000 1.036 156 V CB -0.246 31.598 31.823 0.035 0.000 0.654 156 V HN 0.157 nan 8.190 nan 0.000 0.451 157 V N -0.078 119.905 119.914 0.114 0.000 2.358 157 V HA -0.320 3.800 4.120 -0.001 0.000 0.246 157 V C 2.448 178.642 176.094 0.168 0.000 1.047 157 V CA 2.314 64.689 62.300 0.124 0.000 1.035 157 V CB -0.733 31.235 31.823 0.242 0.000 0.658 157 V HN 0.639 nan 8.190 nan 0.000 0.452 158 Q N 0.289 120.204 119.800 0.193 0.000 2.030 158 Q HA -0.297 4.042 4.340 -0.001 0.000 0.204 158 Q C 2.264 178.378 176.000 0.189 0.000 0.986 158 Q CA 2.382 58.318 55.803 0.221 0.000 0.843 158 Q CB -0.194 28.647 28.738 0.173 0.000 0.904 158 Q HN 0.719 nan 8.270 nan 0.000 0.420 159 E N -0.160 120.101 120.200 0.101 0.000 2.085 159 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 159 E C 1.927 178.541 176.600 0.023 0.000 0.994 159 E CA 1.008 57.443 56.400 0.058 0.000 0.801 159 E CB -0.148 29.562 29.700 0.017 0.000 0.743 159 E HN 0.523 nan 8.360 nan 0.000 0.453 160 A N 0.444 123.234 122.820 -0.049 0.000 1.902 160 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 160 A C 1.912 179.377 177.584 -0.199 0.000 1.181 160 A CA 1.146 53.073 52.037 -0.184 0.000 0.623 160 A CB -0.762 18.041 19.000 -0.328 0.000 0.818 160 A HN 0.215 nan 8.150 nan 0.000 0.443 161 F N 0.125 120.086 119.950 0.017 0.000 2.206 161 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 161 F C 2.156 178.004 175.800 0.079 0.000 1.090 161 F CA 1.062 59.077 58.000 0.025 0.000 1.323 161 F CB -0.088 38.982 39.000 0.117 0.000 1.028 161 F HN 0.176 nan 8.300 nan 0.000 0.492 162 D N 0.390 120.961 120.400 0.286 0.000 2.149 162 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 162 D C 2.020 178.409 176.300 0.149 0.000 0.990 162 D CA 1.240 55.384 54.000 0.241 0.000 0.839 162 D CB -0.325 40.624 40.800 0.249 0.000 0.948 162 D HN 0.401 nan 8.370 nan 0.000 0.460 163 E N -0.051 120.197 120.200 0.081 0.000 2.077 163 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 163 E C 2.093 178.704 176.600 0.019 0.000 0.989 163 E CA 0.292 56.711 56.400 0.032 0.000 0.800 163 E CB -0.062 29.630 29.700 -0.015 0.000 0.746 163 E HN 0.102 nan 8.360 nan 0.000 0.452 164 L N 1.185 122.399 121.223 -0.014 0.000 2.046 164 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 164 L C 2.058 178.955 176.870 0.046 0.000 1.077 164 L CA 1.444 56.238 54.840 -0.077 0.000 0.747 164 L CB -0.253 41.639 42.059 -0.279 0.000 0.896 164 L HN 0.112 nan 8.230 nan 0.000 0.432 165 I N -0.618 120.057 120.570 0.176 0.000 2.208 165 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 165 I C 2.375 178.598 176.117 0.177 0.000 1.097 165 I CA 1.052 62.523 61.300 0.286 0.000 1.363 165 I CB -0.396 37.800 38.000 0.326 0.000 1.051 165 I HN 0.289 nan 8.210 nan 0.000 0.413 166 E N 0.898 121.173 120.200 0.125 0.000 2.110 166 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 166 E C 2.119 178.760 176.600 0.068 0.000 0.988 166 E CA 1.021 57.473 56.400 0.086 0.000 0.804 166 E CB -0.212 29.528 29.700 0.068 0.000 0.745 166 E HN 0.411 nan 8.360 nan 0.000 0.458 167 K N 0.531 120.967 120.400 0.060 0.000 2.097 167 K HA 0.010 4.330 4.320 -0.001 0.000 0.205 167 K C 2.086 178.727 176.600 0.069 0.000 1.050 167 K CA 0.933 57.248 56.287 0.046 0.000 0.938 167 K CB -0.369 32.143 32.500 0.021 0.000 0.718 167 K HN 0.073 nan 8.250 nan 0.000 0.442 168 A N 1.982 124.870 122.820 0.113 0.000 1.940 168 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 168 A C 1.994 179.634 177.584 0.092 0.000 1.176 168 A CA 1.545 53.668 52.037 0.143 0.000 0.631 168 A CB -0.308 18.844 19.000 0.253 0.000 0.814 168 A HN 0.254 nan 8.150 nan 0.000 0.446 169 K N -0.005 120.443 120.400 0.082 0.000 2.439 169 K HA -0.058 4.261 4.320 -0.001 0.000 0.197 169 K C 0.103 176.725 176.600 0.036 0.000 1.041 169 K CA 0.993 57.312 56.287 0.052 0.000 0.970 169 K CB 0.099 32.630 32.500 0.052 0.000 0.773 169 K HN 0.644 nan 8.250 nan 0.000 0.479 170 E N 0.794 121.016 120.200 0.037 0.000 2.651 170 E HA 0.049 4.398 4.350 -0.001 0.000 0.213 170 E C -0.371 176.245 176.600 0.026 0.000 1.028 170 E CA -0.105 56.311 56.400 0.026 0.000 1.183 170 E CB 0.388 30.101 29.700 0.021 0.000 1.188 170 E HN 0.024 nan 8.360 nan 0.000 0.444 171 D N 1.580 121.999 120.400 0.032 0.000 3.766 171 D HA -0.247 4.392 4.640 -0.001 0.000 0.209 171 D C -0.222 176.100 176.300 0.036 0.000 1.574 171 D CA 2.266 56.285 54.000 0.031 0.000 2.260 171 D CB -0.776 40.035 40.800 0.018 0.000 1.304 171 D HN 0.335 nan 8.370 nan 0.000 0.415 172 E N 0.692 120.908 120.200 0.027 0.000 2.467 172 E HA 0.286 4.636 4.350 -0.001 0.000 0.321 172 E C -0.045 176.572 176.600 0.028 0.000 1.388 172 E CA -0.012 56.402 56.400 0.023 0.000 1.508 172 E CB -0.325 29.383 29.700 0.013 0.000 1.250 172 E HN 0.444 nan 8.360 nan 0.000 0.500 173 I N 2.429 123.026 120.570 0.045 0.000 2.576 173 I HA -0.060 4.109 4.170 -0.001 0.000 0.288 173 I C 0.605 176.738 176.117 0.028 0.000 1.126 173 I CA 0.107 61.432 61.300 0.042 0.000 1.362 173 I CB -0.052 37.994 38.000 0.077 0.000 1.419 173 I HN 0.280 nan 8.210 nan 0.000 0.533 174 S N 3.705 119.411 115.700 0.010 0.000 2.722 174 S HA 0.321 4.791 4.470 -0.001 0.000 0.292 174 S C 0.823 175.421 174.600 -0.004 0.000 1.135 174 S CA -0.867 57.336 58.200 0.004 0.000 1.003 174 S CB 1.695 64.894 63.200 -0.001 0.000 1.067 174 S HN 0.615 nan 8.310 nan 0.000 0.546 175 E N 0.638 120.836 120.200 -0.003 0.000 2.160 175 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 175 E C 1.207 177.792 176.600 -0.024 0.000 0.991 175 E CA 1.071 57.466 56.400 -0.007 0.000 0.810 175 E CB -0.205 29.496 29.700 0.002 0.000 0.742 175 E HN 0.517 nan 8.360 nan 0.000 0.466 176 N N 0.901 119.587 118.700 -0.023 0.000 2.381 176 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 176 N C 0.849 176.329 175.510 -0.049 0.000 1.025 176 N CA 0.845 53.875 53.050 -0.033 0.000 0.888 176 N CB 0.007 38.480 38.487 -0.023 0.000 0.965 176 N HN 0.199 nan 8.380 nan 0.000 0.438 177 D N 0.185 120.556 120.400 -0.048 0.000 2.323 177 D HA 0.044 4.683 4.640 -0.001 0.000 0.209 177 D C 0.514 176.752 176.300 -0.103 0.000 0.973 177 D CA 0.091 54.053 54.000 -0.063 0.000 0.874 177 D CB 0.469 41.243 40.800 -0.044 0.000 0.930 177 D HN 0.226 nan 8.370 nan 0.000 0.521 178 L N 2.988 124.148 121.223 -0.105 0.000 2.416 178 L HA 0.164 4.503 4.340 -0.001 0.000 0.272 178 L C -1.926 174.820 176.870 -0.206 0.000 1.161 178 L CA -1.569 53.183 54.840 -0.146 0.000 0.845 178 L CB 0.108 42.107 42.059 -0.100 0.000 1.119 178 L HN -0.202 nan 8.230 nan 0.000 0.464 179 P HA 0.083 nan 4.420 nan 0.000 0.269 179 P C -1.115 175.908 177.300 -0.463 0.000 1.209 179 P CA -0.167 62.740 63.100 -0.322 0.000 0.776 179 P CB 0.512 31.990 31.700 -0.371 0.000 0.876 180 K N 2.615 122.703 120.400 -0.520 0.000 2.827 180 K HA 0.403 4.723 4.320 -0.001 0.000 0.186 180 K C -0.695 175.600 176.600 -0.509 0.000 1.093 180 K CA -0.245 55.466 56.287 -0.961 0.000 0.993 180 K CB 0.608 32.689 32.500 -0.699 0.000 1.199 180 K HN 0.393 nan 8.250 nan 0.000 0.598 181 L N 1.625 122.651 121.223 -0.329 0.000 2.346 181 L HA 0.602 4.942 4.340 -0.001 0.000 0.274 181 L C -0.397 176.551 176.870 0.130 0.000 1.007 181 L CA -1.408 53.397 54.840 -0.058 0.000 0.818 181 L CB 2.103 44.115 42.059 -0.079 0.000 1.284 181 L HN 0.025 nan 8.230 nan 0.000 0.424 182 V N 4.235 124.220 119.914 0.118 0.000 2.407 182 V HA 0.454 4.573 4.120 -0.001 0.000 0.291 182 V C -0.059 176.075 176.094 0.066 0.000 1.018 182 V CA -0.306 62.063 62.300 0.116 0.000 0.842 182 V CB 1.941 33.832 31.823 0.113 0.000 0.996 182 V HN 0.504 nan 8.190 nan 0.000 0.426 183 I N 5.782 126.389 120.570 0.061 0.000 2.377 183 I HA 0.631 4.800 4.170 -0.001 0.000 0.293 183 I C -0.514 175.626 176.117 0.037 0.000 0.987 183 I CA -0.164 61.162 61.300 0.043 0.000 1.185 183 I CB 1.819 39.846 38.000 0.044 0.000 1.341 183 I HN 0.809 nan 8.210 nan 0.000 0.455 184 D N 4.871 125.288 120.400 0.028 0.000 2.825 184 D HA 0.195 4.834 4.640 -0.001 0.000 0.327 184 D C 0.728 177.038 176.300 0.017 0.000 1.277 184 D CA -0.809 53.204 54.000 0.022 0.000 0.950 184 D CB 0.679 41.493 40.800 0.023 0.000 1.438 184 D HN 0.245 nan 8.370 nan 0.000 0.526 185 R N -0.287 120.220 120.500 0.012 0.000 2.133 185 R HA -0.205 4.134 4.340 -0.001 0.000 0.245 185 R C 0.803 177.111 176.300 0.013 0.000 1.137 185 R CA 1.935 58.040 56.100 0.009 0.000 0.947 185 R CB -0.694 29.607 30.300 0.003 0.000 0.865 185 R HN 0.449 nan 8.270 nan 0.000 0.437 186 N N -0.137 118.570 118.700 0.013 0.000 2.550 186 N HA -0.059 4.680 4.740 -0.001 0.000 0.186 186 N C 1.254 176.775 175.510 0.018 0.000 1.110 186 N CA 1.099 54.157 53.050 0.013 0.000 0.912 186 N CB -0.223 38.270 38.487 0.010 0.000 0.968 186 N HN 0.291 nan 8.380 nan 0.000 0.448 187 T N 1.054 115.621 114.554 0.022 0.000 2.803 187 T HA -0.043 4.306 4.350 -0.001 0.000 0.269 187 T C 1.956 176.674 174.700 0.031 0.000 1.052 187 T CA 0.624 62.738 62.100 0.023 0.000 1.136 187 T CB -0.102 68.781 68.868 0.024 0.000 0.864 187 T HN 0.229 nan 8.240 nan 0.000 0.467 188 L N 0.423 121.672 121.223 0.044 0.000 2.191 188 L HA -0.003 4.336 4.340 -0.001 0.000 0.212 188 L C 2.213 179.116 176.870 0.056 0.000 1.103 188 L CA 0.818 55.701 54.840 0.072 0.000 0.769 188 L CB -0.556 41.568 42.059 0.109 0.000 0.908 188 L HN 0.297 nan 8.230 nan 0.000 0.438 189 L N -0.670 120.572 121.223 0.032 0.000 2.362 189 L HA -0.158 4.181 4.340 -0.001 0.000 0.219 189 L C 1.777 178.657 176.870 0.017 0.000 1.134 189 L CA 0.988 55.839 54.840 0.020 0.000 0.807 189 L CB -0.260 41.804 42.059 0.008 0.000 0.927 189 L HN 0.288 nan 8.230 nan 0.000 0.447 190 E N -0.638 119.572 120.200 0.017 0.000 2.474 190 E HA 0.124 4.473 4.350 -0.001 0.000 0.195 190 E C 0.327 176.933 176.600 0.009 0.000 1.039 190 E CA -0.143 56.263 56.400 0.010 0.000 0.881 190 E CB 0.549 30.252 29.700 0.006 0.000 0.970 190 E HN 0.394 nan 8.360 nan 0.000 0.486 191 R N 0.109 120.620 120.500 0.017 0.000 2.875 191 R HA 0.380 4.720 4.340 -0.001 0.000 0.251 191 R C -0.060 176.248 176.300 0.013 0.000 1.123 191 R CA -0.551 55.555 56.100 0.009 0.000 1.064 191 R CB 0.992 31.297 30.300 0.007 0.000 1.205 191 R HN -0.056 nan 8.270 nan 0.000 0.503 192 E N 0.588 120.784 120.200 -0.007 0.000 3.167 192 E HA 0.001 4.350 4.350 -0.001 0.000 0.210 192 E C -0.023 176.546 176.600 -0.051 0.000 1.004 192 E CA -0.001 56.396 56.400 -0.006 0.000 1.256 192 E CB 0.975 30.671 29.700 -0.008 0.000 1.193 192 E HN 0.478 nan 8.360 nan 0.000 0.448 193 E N 0.283 120.423 120.200 -0.100 0.000 2.051 193 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 193 E C -0.354 175.974 176.600 -0.453 0.000 0.991 193 E CA 1.247 57.450 56.400 -0.328 0.000 0.799 193 E CB 0.183 29.603 29.700 -0.467 0.000 0.748 193 E HN 0.109 nan 8.360 nan 0.000 0.449 194 F N 0.801 120.751 119.950 -0.000 0.000 2.427 194 F HA 0.274 4.800 4.527 -0.001 0.000 0.346 194 F C 1.304 177.105 175.800 0.001 0.000 1.120 194 F CA -0.674 57.328 58.000 0.003 0.000 1.033 194 F CB 1.552 40.551 39.000 -0.002 0.000 1.126 194 F HN -0.057 nan 8.300 nan 0.000 0.462 195 E N 2.487 122.782 120.200 0.157 0.000 2.106 195 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 195 E C -0.010 176.656 176.600 0.111 0.000 0.984 195 E CA 0.733 57.195 56.400 0.103 0.000 0.806 195 E CB 0.065 29.811 29.700 0.078 0.000 0.750 195 E HN 0.702 nan 8.360 nan 0.000 0.458 196 N N 0.767 119.556 118.700 0.149 0.000 2.426 196 N HA 0.088 4.828 4.740 -0.001 0.000 0.275 196 N C -1.801 173.737 175.510 0.048 0.000 1.019 196 N CA -1.425 51.690 53.050 0.108 0.000 0.941 196 N CB 1.709 40.272 38.487 0.127 0.000 1.123 196 N HN -0.182 nan 8.380 nan 0.000 0.486 197 P HA -0.116 nan 4.420 nan 0.000 0.223 197 P C 0.353 177.454 177.300 -0.331 0.000 1.151 197 P CA 1.237 64.213 63.100 -0.207 0.000 0.787 197 P CB 0.042 31.550 31.700 -0.321 0.000 0.788 198 Y N 0.694 120.958 120.300 -0.060 0.000 2.314 198 Y HA 0.062 4.612 4.550 -0.001 0.000 0.293 198 Y C 2.852 178.653 175.900 -0.166 0.000 1.129 198 Y CA 0.961 59.007 58.100 -0.090 0.000 1.201 198 Y CB -1.457 36.967 38.460 -0.059 0.000 0.999 198 Y HN -0.054 nan 8.280 nan 0.000 0.541 199 A N 0.167 122.940 122.820 -0.080 0.000 1.902 199 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 199 A C 2.335 179.419 177.584 -0.834 0.000 1.181 199 A CA 1.888 53.721 52.037 -0.341 0.000 0.623 199 A CB -0.792 18.105 19.000 -0.172 0.000 0.818 199 A HN 0.520 nan 8.150 nan 0.000 0.443 200 M N 0.340 119.539 119.600 -0.669 0.000 2.086 200 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 200 M C 2.098 178.193 176.300 -0.342 0.000 1.067 200 M CA 2.419 57.374 55.300 -0.576 0.000 1.116 200 M CB -0.242 32.284 32.600 -0.124 0.000 1.348 200 M HN 0.420 nan 8.290 nan 0.000 0.407 201 V N -2.077 117.698 119.914 -0.231 0.000 2.548 201 V HA -0.155 3.965 4.120 -0.001 0.000 0.249 201 V C 1.878 177.899 176.094 -0.121 0.000 1.055 201 V CA 1.573 63.788 62.300 -0.141 0.000 1.065 201 V CB -1.057 30.704 31.823 -0.103 0.000 0.681 201 V HN 0.443 nan 8.190 nan 0.000 0.462 202 K N 1.521 121.836 120.400 -0.142 0.000 2.026 202 K HA -0.011 4.308 4.320 -0.001 0.000 0.208 202 K C 2.465 178.975 176.600 -0.149 0.000 1.048 202 K CA 1.712 57.926 56.287 -0.122 0.000 0.929 202 K CB -0.618 31.816 32.500 -0.110 0.000 0.713 202 K HN 0.576 nan 8.250 nan 0.000 0.439 203 A N 1.237 123.900 122.820 -0.262 0.000 1.933 203 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 203 A C 2.131 179.663 177.584 -0.087 0.000 1.175 203 A CA 1.521 53.447 52.037 -0.185 0.000 0.628 203 A CB -0.482 18.349 19.000 -0.282 0.000 0.814 203 A HN 0.195 nan 8.150 nan 0.000 0.444 204 M N -0.566 118.978 119.600 -0.093 0.000 2.117 204 M HA -0.134 4.346 4.480 -0.001 0.000 0.262 204 M C 2.537 178.814 176.300 -0.038 0.000 1.065 204 M CA 1.436 56.709 55.300 -0.046 0.000 1.114 204 M CB -0.414 32.159 32.600 -0.044 0.000 1.361 204 M HN 0.465 nan 8.290 nan 0.000 0.408 205 A N 0.488 123.280 122.820 -0.047 0.000 1.902 205 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 205 A C 2.388 179.953 177.584 -0.031 0.000 1.181 205 A CA 1.941 53.958 52.037 -0.033 0.000 0.623 205 A CB -0.982 17.999 19.000 -0.032 0.000 0.818 205 A HN 0.498 nan 8.150 nan 0.000 0.443 206 A N -0.196 122.599 122.820 -0.041 0.000 1.883 206 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 206 A C 2.174 179.736 177.584 -0.035 0.000 1.186 206 A CA 1.614 53.627 52.037 -0.040 0.000 0.624 206 A CB -0.618 18.354 19.000 -0.047 0.000 0.822 206 A HN 0.487 nan 8.150 nan 0.000 0.444 207 L N -1.161 120.043 121.223 -0.030 0.000 2.093 207 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 207 L C 2.640 179.503 176.870 -0.012 0.000 1.085 207 L CA 1.570 56.397 54.840 -0.023 0.000 0.755 207 L CB -0.460 41.591 42.059 -0.013 0.000 0.904 207 L HN 0.467 nan 8.230 nan 0.000 0.435 208 E N 1.122 121.316 120.200 -0.010 0.000 2.051 208 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 208 E C 2.070 178.671 176.600 0.001 0.000 0.991 208 E CA 1.470 57.868 56.400 -0.002 0.000 0.799 208 E CB -0.176 29.521 29.700 -0.004 0.000 0.748 208 E HN 0.386 nan 8.360 nan 0.000 0.449 209 I N 0.397 120.965 120.570 -0.004 0.000 2.179 209 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 209 I C 2.408 178.529 176.117 0.007 0.000 1.088 209 I CA 1.101 62.401 61.300 0.002 0.000 1.357 209 I CB -0.458 37.540 38.000 -0.005 0.000 1.051 209 I HN 0.201 nan 8.210 nan 0.000 0.409 210 A N 0.386 123.202 122.820 -0.007 0.000 1.908 210 A HA -0.302 4.017 4.320 -0.001 0.000 0.218 210 A C 2.312 179.911 177.584 0.025 0.000 1.181 210 A CA 2.193 54.227 52.037 -0.006 0.000 0.627 210 A CB -0.737 18.240 19.000 -0.039 0.000 0.818 210 A HN 0.544 nan 8.150 nan 0.000 0.445 211 E N -0.081 120.131 120.200 0.020 0.000 2.077 211 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 211 E C 1.598 178.222 176.600 0.041 0.000 0.989 211 E CA 1.402 57.821 56.400 0.032 0.000 0.800 211 E CB -0.169 29.545 29.700 0.023 0.000 0.746 211 E HN 0.571 nan 8.360 nan 0.000 0.452 212 N N 0.311 119.032 118.700 0.034 0.000 2.309 212 N HA -0.124 4.615 4.740 -0.001 0.000 0.182 212 N C 1.841 177.383 175.510 0.052 0.000 1.018 212 N CA 0.893 53.966 53.050 0.038 0.000 0.876 212 N CB -0.227 38.277 38.487 0.028 0.000 0.972 212 N HN 0.076 nan 8.380 nan 0.000 0.434 213 V N 1.731 121.684 119.914 0.065 0.000 2.380 213 V HA -0.280 3.839 4.120 -0.001 0.000 0.251 213 V C 2.434 178.588 176.094 0.100 0.000 1.063 213 V CA 1.883 64.242 62.300 0.098 0.000 1.055 213 V CB -0.980 30.927 31.823 0.140 0.000 0.657 213 V HN 0.316 nan 8.190 nan 0.000 0.455 214 A N -0.100 122.776 122.820 0.093 0.000 1.908 214 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 214 A C 1.984 179.615 177.584 0.079 0.000 1.181 214 A CA 2.148 54.239 52.037 0.090 0.000 0.627 214 A CB -0.627 18.424 19.000 0.085 0.000 0.818 214 A HN 0.566 nan 8.150 nan 0.000 0.445 215 D N -0.367 120.073 120.400 0.067 0.000 2.144 215 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 215 D C 2.062 178.395 176.300 0.054 0.000 0.978 215 D CA 1.368 55.404 54.000 0.060 0.000 0.833 215 D CB -0.398 40.430 40.800 0.047 0.000 0.961 215 D HN 0.263 nan 8.370 nan 0.000 0.470 216 V N 0.672 120.616 119.914 0.050 0.000 2.307 216 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 216 V C 2.523 178.631 176.094 0.023 0.000 1.045 216 V CA 1.490 63.812 62.300 0.037 0.000 1.024 216 V CB -0.602 31.245 31.823 0.041 0.000 0.651 216 V HN 0.122 nan 8.190 nan 0.000 0.449 217 S N 0.031 115.751 115.700 0.032 0.000 2.359 217 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 217 S C 2.045 176.617 174.600 -0.048 0.000 1.035 217 S CA 1.650 59.845 58.200 -0.009 0.000 1.018 217 S CB -0.301 62.905 63.200 0.010 0.000 0.876 217 S HN 0.364 nan 8.310 nan 0.000 0.448 218 V N 1.697 121.633 119.914 0.038 0.000 2.295 218 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 218 V C 2.486 178.635 176.094 0.092 0.000 1.049 218 V CA 2.090 64.471 62.300 0.135 0.000 1.024 218 V CB -0.639 31.306 31.823 0.204 0.000 0.648 218 V HN 0.552 nan 8.190 nan 0.000 0.447 219 E N 0.297 120.532 120.200 0.059 0.000 2.058 219 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 219 E C 2.239 178.841 176.600 0.004 0.000 0.997 219 E CA 1.664 58.092 56.400 0.046 0.000 0.801 219 E CB -0.499 29.224 29.700 0.038 0.000 0.746 219 E HN 0.580 nan 8.360 nan 0.000 0.450 220 G N -0.250 108.528 108.800 -0.037 0.000 2.422 220 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 220 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 220 G C 1.573 176.335 174.900 -0.229 0.000 1.140 220 G CA 0.846 45.907 45.100 -0.065 0.000 0.775 220 G HN 0.381 nan 8.290 nan 0.000 0.545 221 C N -0.944 118.146 119.300 -0.350 0.000 2.527 221 C HA 0.379 4.839 4.460 -0.001 0.000 0.280 221 C C 1.920 176.523 174.990 -0.645 0.000 1.353 221 C CA 0.136 58.762 59.018 -0.653 0.000 1.749 221 C CB -0.603 26.562 27.740 -0.958 0.000 2.088 221 C HN 0.375 nan 8.230 nan 0.000 0.508 222 F N -1.148 118.754 119.950 -0.081 0.000 2.789 222 F HA 0.252 4.779 4.527 0.000 0.000 0.320 222 F C 1.717 177.497 175.800 -0.033 0.000 1.079 222 F CA 0.395 58.361 58.000 -0.055 0.000 1.205 222 F CB -0.267 38.714 39.000 -0.033 0.000 1.046 222 F HN -0.077 nan 8.300 nan 0.000 0.586 223 V N -1.526 118.467 119.914 0.132 0.000 2.840 223 V HA 0.085 4.204 4.120 -0.001 0.000 0.234 223 V C 0.353 176.494 176.094 0.077 0.000 1.159 223 V CA 0.195 62.554 62.300 0.098 0.000 1.194 223 V CB -0.043 31.831 31.823 0.085 0.000 0.971 223 V HN -0.068 nan 8.190 nan 0.000 0.494 224 E N 1.168 121.414 120.200 0.076 0.000 2.366 224 E HA 0.054 4.404 4.350 -0.001 0.000 0.266 224 E C 0.664 177.385 176.600 0.202 0.000 1.015 224 E CA 0.318 56.792 56.400 0.122 0.000 0.906 224 E CB 0.796 30.579 29.700 0.139 0.000 0.979 224 E HN 0.236 nan 8.360 nan 0.000 0.443 225 Q N 2.448 122.372 119.800 0.206 0.000 2.317 225 Q HA 0.074 4.413 4.340 -0.001 0.000 0.220 225 Q C -0.458 175.706 176.000 0.273 0.000 0.873 225 Q CA 0.103 56.053 55.803 0.245 0.000 0.936 225 Q CB 0.461 29.275 28.738 0.127 0.000 1.105 225 Q HN 0.512 nan 8.270 nan 0.000 0.520 226 D N 1.734 122.211 120.400 0.128 0.000 2.339 226 D HA 0.031 4.670 4.640 -0.001 0.000 0.241 226 D C 1.060 177.087 176.300 -0.454 0.000 1.183 226 D CA -0.043 53.910 54.000 -0.078 0.000 0.859 226 D CB 1.079 41.846 40.800 -0.055 0.000 1.067 226 D HN 0.058 nan 8.370 nan 0.000 0.484 227 K N 3.010 122.936 120.400 -0.790 0.000 2.152 227 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 227 K C 1.033 177.244 176.600 -0.648 0.000 1.048 227 K CA 1.307 56.792 56.287 -1.337 0.000 0.933 227 K CB -0.035 31.998 32.500 -0.779 0.000 0.721 227 K HN 0.396 nan 8.250 nan 0.000 0.447 228 E N 0.511 120.501 120.200 -0.351 0.000 2.265 228 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 228 E C 1.987 178.481 176.600 -0.176 0.000 0.996 228 E CA 0.985 57.262 56.400 -0.206 0.000 0.832 228 E CB 0.016 29.638 29.700 -0.130 0.000 0.756 228 E HN 0.421 nan 8.360 nan 0.000 0.491 229 R N -0.195 120.188 120.500 -0.196 0.000 2.103 229 R HA 0.007 4.346 4.340 -0.001 0.000 0.212 229 R C 2.377 178.639 176.300 -0.063 0.000 1.107 229 R CA 0.840 56.878 56.100 -0.102 0.000 1.025 229 R CB -0.201 30.071 30.300 -0.047 0.000 0.929 229 R HN 0.328 nan 8.270 nan 0.000 0.456 230 Y N -0.691 119.575 120.300 -0.057 0.000 2.373 230 Y HA 0.012 4.563 4.550 0.000 0.000 0.293 230 Y C 1.787 177.621 175.900 -0.111 0.000 1.129 230 Y CA 0.161 58.216 58.100 -0.076 0.000 1.226 230 Y CB -0.417 38.004 38.460 -0.065 0.000 1.000 230 Y HN -0.281 nan 8.280 nan 0.000 0.549 231 V N 2.032 121.957 119.914 0.019 0.000 2.270 231 V HA -0.161 3.958 4.120 -0.001 0.000 0.245 231 V C -0.175 175.822 176.094 -0.162 0.000 1.043 231 V CA 1.906 64.197 62.300 -0.014 0.000 1.014 231 V CB -1.777 30.022 31.823 -0.041 0.000 0.645 231 V HN 0.296 nan 8.190 nan 0.000 0.447 232 P HA -0.151 nan 4.420 nan 0.000 0.216 232 P C 1.804 179.009 177.300 -0.157 0.000 1.153 232 P CA 1.642 64.652 63.100 -0.150 0.000 0.858 232 P CB -0.064 31.578 31.700 -0.096 0.000 0.789 233 I N -0.343 120.169 120.570 -0.098 0.000 2.127 233 I HA -0.221 3.948 4.170 -0.001 0.000 0.241 233 I C 2.429 178.471 176.117 -0.124 0.000 1.075 233 I CA 1.594 62.850 61.300 -0.074 0.000 1.334 233 I CB -1.048 36.943 38.000 -0.016 0.000 1.040 233 I HN -0.129 nan 8.210 nan 0.000 0.405 234 V N -0.616 119.193 119.914 -0.175 0.000 2.490 234 V HA -0.185 3.935 4.120 -0.001 0.000 0.250 234 V C 2.533 178.324 176.094 -0.506 0.000 1.061 234 V CA 1.610 63.762 62.300 -0.247 0.000 1.064 234 V CB -1.427 30.270 31.823 -0.209 0.000 0.670 234 V HN 0.348 nan 8.190 nan 0.000 0.461 235 A N 1.650 123.975 122.820 -0.826 0.000 1.930 235 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 235 A C 2.608 180.015 177.584 -0.296 0.000 1.175 235 A CA 2.417 53.852 52.037 -1.004 0.000 0.627 235 A CB -0.986 17.507 19.000 -0.846 0.000 0.815 235 A HN 0.961 nan 8.150 nan 0.000 0.443 236 S N 0.099 115.692 115.700 -0.178 0.000 2.402 236 S HA 0.079 4.548 4.470 -0.001 0.000 0.229 236 S C 2.061 176.685 174.600 0.039 0.000 1.021 236 S CA 1.223 59.397 58.200 -0.043 0.000 0.974 236 S CB -0.582 62.594 63.200 -0.041 0.000 0.800 236 S HN 0.864 nan 8.310 nan 0.000 0.484 237 A N 1.705 124.563 122.820 0.064 0.000 1.933 237 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 237 A C 2.036 179.810 177.584 0.317 0.000 1.175 237 A CA 1.778 53.920 52.037 0.175 0.000 0.628 237 A CB -1.117 17.992 19.000 0.182 0.000 0.814 237 A HN 0.653 nan 8.150 nan 0.000 0.444 238 H N 0.028 119.193 119.070 0.159 0.000 2.389 238 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 238 H C 2.067 177.496 175.328 0.169 0.000 1.081 238 H CA 1.376 57.592 56.048 0.280 0.000 1.345 238 H CB -0.060 29.948 29.762 0.411 0.000 1.393 238 H HN 0.457 nan 8.280 nan 0.000 0.520 239 E N 0.296 120.633 120.200 0.229 0.000 2.118 239 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 239 E C 2.219 178.869 176.600 0.084 0.000 0.992 239 E CA 0.962 57.438 56.400 0.127 0.000 0.804 239 E CB -0.260 29.488 29.700 0.080 0.000 0.741 239 E HN 0.534 nan 8.360 nan 0.000 0.458 240 M N -0.266 119.383 119.600 0.082 0.000 2.117 240 M HA -0.166 4.313 4.480 -0.001 0.000 0.262 240 M C 2.415 178.730 176.300 0.025 0.000 1.065 240 M CA 1.314 56.645 55.300 0.050 0.000 1.114 240 M CB -0.297 32.336 32.600 0.055 0.000 1.361 240 M HN 0.057 nan 8.290 nan 0.000 0.408 241 M N 0.333 119.949 119.600 0.025 0.000 2.159 241 M HA -0.159 4.321 4.480 -0.001 0.000 0.263 241 M C 2.126 178.376 176.300 -0.083 0.000 1.063 241 M CA 1.793 57.049 55.300 -0.074 0.000 1.110 241 M CB -0.443 32.027 32.600 -0.216 0.000 1.374 241 M HN 0.099 nan 8.290 nan 0.000 0.411 242 R N -0.287 120.199 120.500 -0.024 0.000 2.091 242 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 242 R C 1.801 178.092 176.300 -0.014 0.000 1.136 242 R CA 1.450 57.543 56.100 -0.012 0.000 0.959 242 R CB -0.068 30.252 30.300 0.034 0.000 0.856 242 R HN 0.200 nan 8.270 nan 0.000 0.437 243 K N 0.006 120.403 120.400 -0.005 0.000 2.167 243 K HA 0.036 4.356 4.320 -0.001 0.000 0.203 243 K C 1.921 178.508 176.600 -0.021 0.000 1.052 243 K CA 1.061 57.343 56.287 -0.008 0.000 0.956 243 K CB -0.172 32.328 32.500 0.001 0.000 0.735 243 K HN 0.265 nan 8.250 nan 0.000 0.451 244 A N 1.560 124.361 122.820 -0.031 0.000 1.908 244 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 244 A C 2.387 179.940 177.584 -0.052 0.000 1.181 244 A CA 2.103 54.114 52.037 -0.044 0.000 0.627 244 A CB -0.543 18.425 19.000 -0.054 0.000 0.818 244 A HN 0.280 nan 8.150 nan 0.000 0.445 245 A N -0.281 122.503 122.820 -0.060 0.000 1.930 245 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 245 A C 1.906 179.471 177.584 -0.032 0.000 1.175 245 A CA 1.564 53.568 52.037 -0.055 0.000 0.627 245 A CB -0.503 18.458 19.000 -0.065 0.000 0.815 245 A HN 0.644 nan 8.150 nan 0.000 0.443 246 E N -0.211 119.974 120.200 -0.025 0.000 2.085 246 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 246 E C 1.954 178.543 176.600 -0.018 0.000 0.994 246 E CA 1.143 57.534 56.400 -0.016 0.000 0.801 246 E CB -0.307 29.386 29.700 -0.011 0.000 0.743 246 E HN 0.610 nan 8.360 nan 0.000 0.453 247 L N 0.557 121.765 121.223 -0.025 0.000 2.042 247 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 247 L C 2.554 179.403 176.870 -0.035 0.000 1.076 247 L CA 1.148 55.969 54.840 -0.032 0.000 0.749 247 L CB -0.381 41.656 42.059 -0.037 0.000 0.893 247 L HN 0.162 nan 8.230 nan 0.000 0.432 248 A N -0.455 122.348 122.820 -0.028 0.000 1.902 248 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 248 A C 1.922 179.514 177.584 0.014 0.000 1.181 248 A CA 2.081 54.112 52.037 -0.010 0.000 0.623 248 A CB -0.685 18.308 19.000 -0.012 0.000 0.818 248 A HN 0.479 nan 8.150 nan 0.000 0.443 249 D N -0.724 119.679 120.400 0.005 0.000 2.104 249 D HA -0.197 4.442 4.640 -0.001 0.000 0.194 249 D C 1.935 178.244 176.300 0.015 0.000 0.994 249 D CA 1.701 55.710 54.000 0.015 0.000 0.830 249 D CB -0.125 40.678 40.800 0.006 0.000 0.959 249 D HN 0.602 nan 8.370 nan 0.000 0.452 250 E N -0.676 119.523 120.200 -0.001 0.000 2.085 250 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 250 E C 2.040 178.638 176.600 -0.004 0.000 0.994 250 E CA 0.958 57.354 56.400 -0.006 0.000 0.801 250 E CB -0.167 29.521 29.700 -0.019 0.000 0.743 250 E HN 0.371 nan 8.360 nan 0.000 0.453 251 A N 1.103 123.909 122.820 -0.022 0.000 1.883 251 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 251 A C 2.114 179.746 177.584 0.080 0.000 1.186 251 A CA 1.780 53.788 52.037 -0.048 0.000 0.624 251 A CB -0.531 18.358 19.000 -0.186 0.000 0.822 251 A HN 0.156 nan 8.150 nan 0.000 0.444 252 R N -0.601 119.971 120.500 0.120 0.000 2.092 252 R HA -0.125 4.215 4.340 -0.001 0.000 0.231 252 R C 1.901 178.259 176.300 0.096 0.000 1.119 252 R CA 1.460 57.650 56.100 0.150 0.000 0.970 252 R CB -0.160 30.212 30.300 0.119 0.000 0.864 252 R HN 0.463 nan 8.270 nan 0.000 0.440 253 E N 0.764 120.999 120.200 0.058 0.000 2.110 253 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 253 E C 2.070 178.693 176.600 0.038 0.000 0.988 253 E CA 0.937 57.358 56.400 0.035 0.000 0.804 253 E CB -0.181 29.529 29.700 0.016 0.000 0.745 253 E HN 0.418 nan 8.360 nan 0.000 0.458 254 L N 1.197 122.448 121.223 0.046 0.000 2.012 254 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 254 L C 2.447 179.364 176.870 0.078 0.000 1.073 254 L CA 1.214 56.086 54.840 0.053 0.000 0.748 254 L CB -0.376 41.714 42.059 0.052 0.000 0.891 254 L HN 0.050 nan 8.230 nan 0.000 0.431 255 E N 0.409 120.680 120.200 0.118 0.000 2.085 255 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 255 E C 2.136 178.784 176.600 0.081 0.000 0.994 255 E CA 1.237 57.712 56.400 0.127 0.000 0.801 255 E CB -0.192 29.613 29.700 0.175 0.000 0.743 255 E HN 0.487 nan 8.360 nan 0.000 0.453 256 K N 0.832 121.270 120.400 0.063 0.000 2.074 256 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 256 K C 2.362 178.971 176.600 0.014 0.000 1.048 256 K CA 1.674 57.979 56.287 0.030 0.000 0.926 256 K CB -0.254 32.251 32.500 0.008 0.000 0.713 256 K HN 0.110 nan 8.250 nan 0.000 0.444 257 S N 0.564 116.276 115.700 0.020 0.000 2.447 257 S HA -0.109 4.360 4.470 -0.001 0.000 0.233 257 S C 1.138 175.750 174.600 0.019 0.000 1.006 257 S CA 1.289 59.495 58.200 0.011 0.000 0.957 257 S CB -0.233 62.974 63.200 0.011 0.000 0.773 257 S HN 0.313 nan 8.310 nan 0.000 0.507 258 N N 1.042 119.763 118.700 0.036 0.000 2.214 258 N HA 0.174 4.914 4.740 -0.001 0.000 0.214 258 N C -0.630 174.906 175.510 0.043 0.000 1.132 258 N CA 0.323 53.397 53.050 0.040 0.000 0.856 258 N CB 0.295 38.814 38.487 0.053 0.000 1.020 258 N HN 0.271 nan 8.380 nan 0.000 0.509 259 D N 0.685 121.110 120.400 0.042 0.000 2.697 259 D HA -0.220 4.419 4.640 -0.001 0.000 0.238 259 D C -0.239 176.104 176.300 0.071 0.000 1.152 259 D CA 0.749 54.785 54.000 0.060 0.000 0.666 259 D CB -1.068 39.767 40.800 0.059 0.000 1.037 259 D HN 0.424 nan 8.370 nan 0.000 0.423 260 A N -0.055 122.806 122.820 0.069 0.000 2.568 260 A HA 0.425 4.744 4.320 -0.001 0.000 0.287 260 A C 0.271 177.887 177.584 0.053 0.000 0.967 260 A CA -0.142 51.931 52.037 0.059 0.000 1.004 260 A CB 0.771 19.806 19.000 0.059 0.000 1.233 260 A HN 0.180 nan 8.150 nan 0.000 0.513 261 V N 1.534 121.487 119.914 0.065 0.000 2.446 261 V HA 0.080 4.200 4.120 -0.001 0.000 0.276 261 V C 0.446 176.548 176.094 0.014 0.000 1.030 261 V CA -0.171 62.158 62.300 0.048 0.000 1.033 261 V CB 0.551 32.422 31.823 0.080 0.000 0.993 261 V HN 0.552 nan 8.190 nan 0.000 0.477 262 L N 8.075 129.275 121.223 -0.040 0.000 2.462 262 L HA 0.280 4.619 4.340 -0.001 0.000 0.272 262 L C 0.385 177.228 176.870 -0.045 0.000 1.166 262 L CA 0.771 55.576 54.840 -0.059 0.000 0.880 262 L CB -0.012 41.976 42.059 -0.118 0.000 1.142 262 L HN 0.603 nan 8.230 nan 0.000 0.473 263 R N 2.751 123.229 120.500 -0.036 0.000 2.561 263 R HA 0.541 4.881 4.340 -0.001 0.000 0.297 263 R C -0.637 175.630 176.300 -0.055 0.000 0.969 263 R CA -0.311 55.767 56.100 -0.036 0.000 0.879 263 R CB 1.645 31.929 30.300 -0.026 0.000 1.178 263 R HN 0.687 nan 8.270 nan 0.000 0.445 264 T N -0.465 114.049 114.554 -0.068 0.000 3.401 264 T HA 0.324 4.674 4.350 -0.001 0.000 0.341 264 T C -2.234 172.368 174.700 -0.164 0.000 1.674 264 T CA -1.819 60.218 62.100 -0.104 0.000 1.600 264 T CB 0.640 69.447 68.868 -0.103 0.000 0.974 264 T HN 0.281 nan 8.240 nan 0.000 0.672 265 P HA 0.337 nan 4.420 nan 0.000 0.276 265 P C -0.572 176.622 177.300 -0.175 0.000 1.252 265 P CA -0.434 62.594 63.100 -0.120 0.000 0.802 265 P CB 0.732 32.409 31.700 -0.040 0.000 1.035 266 H N -0.585 118.493 119.070 0.014 0.000 2.548 266 H HA 0.470 5.026 4.556 -0.001 0.000 0.331 266 H C 0.597 175.929 175.328 0.007 0.000 1.093 266 H CA -0.215 55.843 56.048 0.018 0.000 1.367 266 H CB 0.735 30.514 29.762 0.028 0.000 1.455 266 H HN 0.498 nan 8.280 nan 0.000 0.519 267 A N 4.401 127.291 122.820 0.116 0.000 2.296 267 A HA 0.192 4.512 4.320 -0.001 0.000 0.264 267 A C -1.319 176.306 177.584 0.067 0.000 1.097 267 A CA -1.276 50.802 52.037 0.067 0.000 0.811 267 A CB 0.009 19.034 19.000 0.042 0.000 1.072 267 A HN 0.626 nan 8.150 nan 0.000 0.495 268 P HA -0.119 nan 4.420 nan 0.000 0.220 268 P C 0.417 177.723 177.300 0.010 0.000 1.148 268 P CA 1.546 64.654 63.100 0.015 0.000 0.803 268 P CB 0.049 31.751 31.700 0.004 0.000 0.782 269 D N -1.844 118.569 120.400 0.021 0.000 2.340 269 D HA 0.080 4.719 4.640 -0.001 0.000 0.220 269 D C 1.439 177.761 176.300 0.037 0.000 1.039 269 D CA 0.546 54.557 54.000 0.019 0.000 0.866 269 D CB -0.773 40.037 40.800 0.017 0.000 0.913 269 D HN 0.216 nan 8.370 nan 0.000 0.523 270 G N 0.630 109.467 108.800 0.062 0.000 2.217 270 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.246 270 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.246 270 G C 0.297 175.301 174.900 0.173 0.000 0.990 270 G CA 0.191 45.356 45.100 0.109 0.000 0.627 270 G HN 0.677 nan 8.290 nan 0.000 0.522 271 K N 1.042 121.507 120.400 0.108 0.000 2.489 271 K HA 0.412 4.731 4.320 -0.001 0.000 0.278 271 K C 0.441 177.088 176.600 0.078 0.000 1.000 271 K CA -0.078 56.260 56.287 0.085 0.000 1.012 271 K CB 0.650 33.177 32.500 0.045 0.000 0.903 271 K HN 0.158 nan 8.250 nan 0.000 0.485 272 V N 6.925 126.862 119.914 0.037 0.000 2.385 272 V HA 0.185 4.304 4.120 -0.001 0.000 0.269 272 V C 0.377 176.436 176.094 -0.059 0.000 1.043 272 V CA -0.515 61.745 62.300 -0.068 0.000 0.906 272 V CB 0.306 32.076 31.823 -0.089 0.000 0.995 272 V HN 0.657 nan 8.190 nan 0.000 0.467 273 L N 3.424 124.602 121.223 -0.075 0.000 2.472 273 L HA 0.687 5.026 4.340 -0.001 0.000 0.256 273 L C 0.424 177.257 176.870 -0.063 0.000 1.111 273 L CA -0.181 54.628 54.840 -0.052 0.000 0.800 273 L CB 1.354 43.389 42.059 -0.041 0.000 1.286 273 L HN 0.623 nan 8.230 nan 0.000 0.479 274 S N -0.517 115.155 115.700 -0.047 0.000 2.536 274 S HA 0.648 5.117 4.470 -0.001 0.000 0.271 274 S C -1.606 172.971 174.600 -0.038 0.000 1.134 274 S CA -0.781 57.392 58.200 -0.045 0.000 0.897 274 S CB 1.466 64.643 63.200 -0.038 0.000 1.094 274 S HN 0.665 nan 8.310 nan 0.000 0.473 275 K N 1.942 122.320 120.400 -0.037 0.000 2.579 275 K HA 0.601 4.921 4.320 -0.001 0.000 0.284 275 K C -0.430 176.158 176.600 -0.019 0.000 0.990 275 K CA -1.013 55.257 56.287 -0.028 0.000 0.880 275 K CB 1.023 33.500 32.500 -0.038 0.000 1.488 275 K HN 0.361 nan 8.250 nan 0.000 0.425 276 R N 0.493 120.990 120.500 -0.004 0.000 2.320 276 R HA 0.192 4.531 4.340 -0.001 0.000 0.193 276 R C -0.196 176.129 176.300 0.042 0.000 0.885 276 R CA 0.208 56.316 56.100 0.013 0.000 1.085 276 R CB 0.286 30.594 30.300 0.014 0.000 1.253 276 R HN 0.509 nan 8.270 nan 0.000 0.636 277 K N 0.995 121.419 120.400 0.040 0.000 2.249 277 K HA 0.107 4.427 4.320 -0.001 0.000 0.280 277 K C 0.557 177.214 176.600 0.094 0.000 1.033 277 K CA -0.249 56.083 56.287 0.075 0.000 0.946 277 K CB 0.738 33.273 32.500 0.058 0.000 1.005 277 K HN -0.130 nan 8.250 nan 0.000 0.469 278 F N 2.653 122.605 119.950 0.005 0.000 2.091 278 F HA -0.267 4.259 4.527 -0.001 0.000 0.299 278 F C 1.330 177.132 175.800 0.004 0.000 1.103 278 F CA 1.637 59.640 58.000 0.005 0.000 1.228 278 F CB 0.229 39.233 39.000 0.007 0.000 0.984 278 F HN 0.483 nan 8.300 nan 0.000 0.477 279 M N 0.355 119.981 119.600 0.043 0.000 2.561 279 M HA 0.056 4.536 4.480 -0.001 0.000 0.238 279 M C 0.338 176.604 176.300 -0.057 0.000 1.131 279 M CA 0.259 55.532 55.300 -0.044 0.000 1.046 279 M CB -1.527 31.114 32.600 0.068 0.000 1.532 279 M HN 0.211 nan 8.290 nan 0.000 0.497 280 E N 2.016 122.190 120.200 -0.043 0.000 2.316 280 E HA 0.039 4.388 4.350 -0.001 0.000 0.275 280 E C -0.875 175.687 176.600 -0.063 0.000 1.029 280 E CA -0.362 56.016 56.400 -0.036 0.000 0.871 280 E CB 0.825 30.516 29.700 -0.014 0.000 1.022 280 E HN 0.050 nan 8.360 nan 0.000 0.418 281 D N 5.983 126.353 120.400 -0.050 0.000 2.455 281 D HA 0.094 4.733 4.640 -0.001 0.000 0.241 281 D C -2.064 174.209 176.300 -0.046 0.000 1.138 281 D CA -1.161 52.807 54.000 -0.052 0.000 0.877 281 D CB 0.763 41.540 40.800 -0.037 0.000 1.187 281 D HN 0.374 nan 8.370 nan 0.000 0.451 282 P HA 0.199 nan 4.420 nan 0.000 0.276 282 P C -0.460 176.821 177.300 -0.031 0.000 1.230 282 P CA -0.090 62.984 63.100 -0.042 0.000 0.776 282 P CB 1.358 33.029 31.700 -0.048 0.000 0.888 283 E N 0.000 120.184 120.200 -0.027 0.000 2.725 283 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 283 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 283 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440