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 2v9n_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAFNL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 2 Q N 2.527 122.339 119.800 0.020 0.000 2.432 2 Q HA 0.193 4.533 4.340 -0.000 0.000 0.264 2 Q C -0.990 175.089 176.000 0.132 0.000 1.035 2 Q CA -0.015 55.825 55.803 0.063 0.000 0.908 2 Q CB 0.418 29.191 28.738 0.060 0.000 1.280 2 Q HN 0.698 nan 8.270 nan 0.000 0.455 3 N N 2.100 120.838 118.700 0.064 0.000 2.479 3 N HA -0.058 4.681 4.740 -0.000 0.000 0.257 3 N C 0.961 176.406 175.510 -0.109 0.000 1.232 3 N CA 0.081 53.148 53.050 0.028 0.000 0.920 3 N CB 0.480 38.969 38.487 0.004 0.000 1.105 3 N HN 0.811 nan 8.380 nan 0.000 0.444 4 I N 2.355 122.739 120.570 -0.309 0.000 2.567 4 I HA -0.282 3.888 4.170 -0.000 0.000 0.257 4 I C 2.001 177.604 176.117 -0.858 0.000 1.184 4 I CA 1.315 62.023 61.300 -0.986 0.000 1.451 4 I CB -0.119 37.258 38.000 -1.039 0.000 1.089 4 I HN 0.723 nan 8.210 nan 0.000 0.441 5 T N -1.706 112.570 114.554 -0.462 0.000 2.849 5 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 5 T C 1.583 176.099 174.700 -0.307 0.000 1.066 5 T CA 0.882 62.799 62.100 -0.306 0.000 1.130 5 T CB -0.251 68.585 68.868 -0.054 0.000 0.864 5 T HN 0.349 nan 8.240 nan 0.000 0.481 6 Q N 1.920 121.548 119.800 -0.287 0.000 2.360 6 Q HA 0.235 4.575 4.340 -0.000 0.000 0.202 6 Q C 1.195 177.025 176.000 -0.283 0.000 0.915 6 Q CA 0.136 55.813 55.803 -0.210 0.000 0.943 6 Q CB 0.003 28.682 28.738 -0.098 0.000 1.064 6 Q HN 0.819 nan 8.270 nan 0.000 0.511 7 S N 0.353 115.708 115.700 -0.576 0.000 2.584 7 S HA 0.045 4.515 4.470 -0.000 0.000 0.270 7 S C 1.216 175.434 174.600 -0.637 0.000 1.346 7 S CA -0.694 57.054 58.200 -0.753 0.000 1.018 7 S CB 0.410 62.562 63.200 -1.747 0.000 0.899 7 S HN 0.551 nan 8.310 nan 0.000 0.542 8 W N 1.998 123.059 121.300 -0.399 0.000 2.363 8 W HA -0.152 4.508 4.660 -0.000 0.000 0.296 8 W C 1.353 177.772 176.519 -0.166 0.000 1.212 8 W CA 1.004 58.239 57.345 -0.185 0.000 1.260 8 W CB -1.246 28.203 29.460 -0.018 0.000 1.131 8 W HN 0.819 nan 8.180 nan 0.000 0.530 9 F N 0.674 120.022 119.950 -1.003 0.000 2.234 9 F HA 0.056 4.582 4.527 -0.000 0.000 0.296 9 F C 2.243 177.772 175.800 -0.453 0.000 1.089 9 F CA 0.859 58.272 58.000 -0.979 0.000 1.343 9 F CB -1.620 36.489 39.000 -1.485 0.000 1.040 9 F HN -0.259 nan 8.300 nan 0.000 0.498 10 V N 0.744 120.237 119.914 -0.701 0.000 2.307 10 V HA -0.221 3.898 4.120 -0.000 0.000 0.245 10 V C 2.635 178.593 176.094 -0.225 0.000 1.045 10 V CA 1.806 63.869 62.300 -0.394 0.000 1.024 10 V CB -0.767 30.723 31.823 -0.555 0.000 0.651 10 V HN 0.344 nan 8.190 nan 0.000 0.449 11 Q N 0.361 120.014 119.800 -0.245 0.000 2.084 11 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 11 Q C 2.415 178.389 176.000 -0.042 0.000 0.978 11 Q CA 1.957 57.693 55.803 -0.113 0.000 0.844 11 Q CB -0.892 27.792 28.738 -0.089 0.000 0.898 11 Q HN 0.686 nan 8.270 nan 0.000 0.426 12 G N 0.526 109.328 108.800 0.003 0.000 2.418 12 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 12 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 12 G C 1.457 176.378 174.900 0.035 0.000 1.158 12 G CA 0.675 45.817 45.100 0.071 0.000 0.771 12 G HN 0.173 nan 8.290 nan 0.000 0.545 13 M N 0.292 119.899 119.600 0.010 0.000 2.117 13 M HA 0.063 4.543 4.480 -0.000 0.000 0.262 13 M C 2.652 178.923 176.300 -0.048 0.000 1.065 13 M CA 0.943 56.238 55.300 -0.008 0.000 1.114 13 M CB -0.906 31.694 32.600 0.000 0.000 1.361 13 M HN 0.236 nan 8.290 nan 0.000 0.408 14 I N -0.084 120.460 120.570 -0.042 0.000 2.163 14 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 14 I C 2.641 178.734 176.117 -0.039 0.000 1.085 14 I CA 1.363 62.638 61.300 -0.042 0.000 1.347 14 I CB -0.503 37.479 38.000 -0.030 0.000 1.044 14 I HN 0.325 nan 8.210 nan 0.000 0.408 15 K N 1.093 121.470 120.400 -0.039 0.000 2.026 15 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 15 K C 2.223 178.772 176.600 -0.086 0.000 1.048 15 K CA 1.621 57.873 56.287 -0.058 0.000 0.929 15 K CB -0.127 32.334 32.500 -0.065 0.000 0.713 15 K HN 0.314 nan 8.250 nan 0.000 0.439 16 A N 0.736 123.520 122.820 -0.059 0.000 1.873 16 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 16 A C 2.206 179.853 177.584 0.106 0.000 1.186 16 A CA 2.379 54.415 52.037 -0.002 0.000 0.616 16 A CB -1.187 17.884 19.000 0.118 0.000 0.823 16 A HN 0.630 nan 8.150 nan 0.000 0.442 17 T N -3.132 111.390 114.554 -0.054 0.000 2.821 17 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 17 T C 1.799 176.582 174.700 0.139 0.000 1.046 17 T CA 2.058 64.037 62.100 -0.201 0.000 1.139 17 T CB -0.982 67.494 68.868 -0.653 0.000 0.871 17 T HN 0.322 nan 8.240 nan 0.000 0.454 18 T N 1.926 116.536 114.554 0.093 0.000 2.777 18 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 18 T C 1.713 176.533 174.700 0.201 0.000 1.040 18 T CA 1.361 63.566 62.100 0.176 0.000 1.141 18 T CB -0.561 68.361 68.868 0.090 0.000 0.868 18 T HN 0.388 nan 8.240 nan 0.000 0.444 19 D N 1.506 121.954 120.400 0.081 0.000 2.123 19 D HA -0.030 4.610 4.640 -0.000 0.000 0.196 19 D C 2.328 178.696 176.300 0.114 0.000 0.992 19 D CA 1.266 55.274 54.000 0.014 0.000 0.833 19 D CB -0.458 40.186 40.800 -0.260 0.000 0.954 19 D HN 0.405 nan 8.370 nan 0.000 0.455 20 A N 0.950 123.978 122.820 0.346 0.000 1.898 20 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 20 A C 2.151 179.822 177.584 0.144 0.000 1.181 20 A CA 1.208 53.419 52.037 0.289 0.000 0.620 20 A CB -1.223 18.179 19.000 0.670 0.000 0.819 20 A HN 0.518 nan 8.150 nan 0.000 0.442 21 W N 0.821 122.215 121.300 0.157 0.000 2.318 21 W HA -0.215 4.445 4.660 -0.000 0.000 0.313 21 W C 1.450 177.949 176.519 -0.033 0.000 1.221 21 W CA 1.794 59.187 57.345 0.080 0.000 1.266 21 W CB -0.383 29.156 29.460 0.132 0.000 1.150 21 W HN 0.296 nan 8.180 nan 0.000 0.496 22 L N 1.088 122.136 121.223 -0.292 0.000 2.201 22 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 22 L C 2.562 179.151 176.870 -0.468 0.000 1.105 22 L CA 1.036 55.614 54.840 -0.435 0.000 0.775 22 L CB -0.772 41.187 42.059 -0.167 0.000 0.913 22 L HN -0.185 nan 8.230 nan 0.000 0.440 23 K N 0.353 120.424 120.400 -0.548 0.000 2.362 23 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 23 K C 1.350 177.571 176.600 -0.631 0.000 1.046 23 K CA 0.904 56.712 56.287 -0.798 0.000 0.952 23 K CB -0.316 31.085 32.500 -1.832 0.000 0.753 23 K HN 0.405 nan 8.250 nan 0.000 0.466 24 G N 0.550 109.047 108.800 -0.505 0.000 2.160 24 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.244 24 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.244 24 G C 0.190 175.108 174.900 0.029 0.000 1.022 24 G CA 0.173 45.101 45.100 -0.287 0.000 0.741 24 G HN 0.225 nan 8.290 nan 0.000 0.508 25 W N 0.395 121.632 121.300 -0.105 0.000 3.278 25 W HA 0.389 5.049 4.660 -0.000 0.000 0.308 25 W C 0.447 176.866 176.519 -0.167 0.000 1.253 25 W CA -0.100 57.186 57.345 -0.098 0.000 1.759 25 W CB 0.235 29.628 29.460 -0.112 0.000 1.093 25 W HN 0.311 nan 8.180 nan 0.000 0.648 26 D N 1.409 121.845 120.400 0.060 0.000 3.100 26 D HA -0.032 4.608 4.640 -0.000 0.000 0.350 26 D C 0.247 176.580 176.300 0.055 0.000 1.310 26 D CA 0.068 53.986 54.000 -0.137 0.000 0.741 26 D CB 0.912 41.526 40.800 -0.310 0.000 1.248 26 D HN 0.051 nan 8.370 nan 0.000 0.527 27 E N 1.332 121.568 120.200 0.061 0.000 2.437 27 E HA 0.004 4.354 4.350 -0.000 0.000 0.263 27 E C 0.851 177.353 176.600 -0.164 0.000 1.030 27 E CA 0.039 56.486 56.400 0.078 0.000 0.934 27 E CB 1.824 31.563 29.700 0.065 0.000 0.943 27 E HN 0.279 nan 8.360 nan 0.000 0.444 28 R N 1.952 122.210 120.500 -0.402 0.000 3.869 28 R HA -0.310 4.030 4.340 -0.000 0.000 0.424 28 R C 0.866 176.521 176.300 -1.076 0.000 0.241 28 R CA 2.283 57.795 56.100 -0.981 0.000 1.351 28 R CB -1.503 28.570 30.300 -0.378 0.000 0.979 28 R HN 0.927 nan 8.270 nan 0.000 0.572 29 N N 1.095 119.519 118.700 -0.459 0.000 2.251 29 N HA 0.102 4.841 4.740 -0.000 0.000 0.217 29 N C 0.109 175.508 175.510 -0.186 0.000 1.124 29 N CA 0.611 53.583 53.050 -0.129 0.000 0.843 29 N CB 0.572 39.133 38.487 0.123 0.000 1.024 29 N HN 0.562 nan 8.380 nan 0.000 0.501 30 G N -0.123 108.488 108.800 -0.315 0.000 2.340 30 G HA2 0.440 4.400 3.960 -0.000 0.000 0.245 30 G HA3 0.440 4.400 3.960 -0.000 0.000 0.245 30 G C 0.516 174.884 174.900 -0.887 0.000 1.294 30 G CA 0.422 45.184 45.100 -0.565 0.000 0.896 30 G HN 0.593 nan 8.290 nan 0.000 0.522 31 G N 1.616 109.949 108.800 -0.779 0.000 2.629 31 G HA2 0.313 4.272 3.960 -0.000 0.000 0.686 31 G HA3 0.313 4.272 3.960 -0.000 0.000 0.686 31 G C -0.772 174.064 174.900 -0.106 0.000 1.232 31 G CA -0.310 44.368 45.100 -0.703 0.000 0.803 31 G HN 1.782 nan 8.290 nan 0.000 0.638 32 N N -1.447 117.381 118.700 0.213 0.000 2.710 32 N HA 0.746 5.486 4.740 -0.000 0.000 0.257 32 N C -1.446 174.263 175.510 0.331 0.000 1.327 32 N CA -0.959 52.291 53.050 0.334 0.000 0.861 32 N CB 2.195 40.778 38.487 0.160 0.000 1.532 32 N HN 1.281 nan 8.380 nan 0.000 0.499 33 L N 0.162 121.474 121.223 0.149 0.000 2.493 33 L HA 0.836 5.175 4.340 -0.000 0.000 0.265 33 L C -1.400 175.530 176.870 0.100 0.000 0.954 33 L CA 0.041 55.001 54.840 0.201 0.000 0.844 33 L CB 2.186 44.326 42.059 0.135 0.000 1.302 33 L HN 0.954 nan 8.230 nan 0.000 0.405 34 T N 2.524 117.254 114.554 0.294 0.000 2.916 34 T HA 0.726 5.076 4.350 -0.000 0.000 0.298 34 T C -1.324 173.685 174.700 0.514 0.000 1.031 34 T CA -0.614 61.710 62.100 0.374 0.000 0.993 34 T CB 1.567 70.717 68.868 0.471 0.000 1.045 34 T HN 0.709 nan 8.240 nan 0.000 0.454 35 L N 2.042 123.507 121.223 0.403 0.000 2.376 35 L HA 0.661 5.000 4.340 -0.000 0.000 0.275 35 L C -0.110 176.842 176.870 0.137 0.000 0.987 35 L CA -0.881 54.142 54.840 0.305 0.000 0.828 35 L CB 1.883 44.060 42.059 0.196 0.000 1.249 35 L HN 0.896 nan 8.230 nan 0.000 0.409 36 R N 4.821 125.287 120.500 -0.056 0.000 2.347 36 R HA 0.599 4.939 4.340 -0.000 0.000 0.304 36 R C -1.168 174.910 176.300 -0.371 0.000 1.072 36 R CA -0.238 55.471 56.100 -0.653 0.000 0.980 36 R CB 0.407 30.300 30.300 -0.678 0.000 0.986 36 R HN 0.828 nan 8.270 nan 0.000 0.448 37 L N 2.326 123.268 121.223 -0.469 0.000 2.335 37 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 37 L C -0.254 176.457 176.870 -0.266 0.000 1.016 37 L CA -1.190 53.461 54.840 -0.314 0.000 0.805 37 L CB 1.524 43.305 42.059 -0.464 0.000 1.311 37 L HN 0.603 nan 8.230 nan 0.000 0.456 38 D N -0.700 119.606 120.400 -0.157 0.000 2.268 38 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 38 D C 0.216 176.454 176.300 -0.104 0.000 1.008 38 D CA -0.444 53.491 54.000 -0.109 0.000 0.939 38 D CB 1.529 42.308 40.800 -0.035 0.000 1.170 38 D HN 0.382 nan 8.370 nan 0.000 0.468 39 D N 0.869 121.231 120.400 -0.065 0.000 2.158 39 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 39 D C 1.738 178.035 176.300 -0.005 0.000 0.995 39 D CA 1.249 55.233 54.000 -0.028 0.000 0.846 39 D CB -0.054 40.752 40.800 0.010 0.000 0.941 39 D HN 0.461 nan 8.370 nan 0.000 0.456 40 A N 1.101 123.927 122.820 0.010 0.000 2.019 40 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 40 A C 1.767 179.393 177.584 0.070 0.000 1.164 40 A CA 1.559 53.619 52.037 0.038 0.000 0.644 40 A CB -0.250 18.775 19.000 0.042 0.000 0.805 40 A HN 0.072 nan 8.150 nan 0.000 0.449 41 D N 0.167 120.600 120.400 0.055 0.000 2.117 41 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 41 D C 1.868 178.252 176.300 0.139 0.000 0.982 41 D CA 1.868 55.933 54.000 0.109 0.000 0.828 41 D CB -0.280 40.437 40.800 -0.138 0.000 0.967 41 D HN 0.769 nan 8.370 nan 0.000 0.464 42 I N -2.440 118.138 120.570 0.013 0.000 3.708 42 I HA 0.284 4.454 4.170 -0.000 0.000 0.302 42 I C 2.214 178.414 176.117 0.138 0.000 1.255 42 I CA 0.074 61.471 61.300 0.163 0.000 1.362 42 I CB -0.015 38.001 38.000 0.026 0.000 1.100 42 I HN -0.219 nan 8.210 nan 0.000 0.434 43 A N 2.678 125.480 122.820 -0.030 0.000 1.917 43 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 43 A C 0.167 177.563 177.584 -0.312 0.000 1.182 43 A CA 1.975 53.856 52.037 -0.260 0.000 0.633 43 A CB -2.062 16.936 19.000 -0.002 0.000 0.819 43 A HN 0.397 nan 8.150 nan 0.000 0.448 44 P HA -0.119 nan 4.420 nan 0.000 0.225 44 P C 0.211 177.229 177.300 -0.470 0.000 1.148 44 P CA 0.981 63.876 63.100 -0.340 0.000 0.779 44 P CB -0.187 31.215 31.700 -0.497 0.000 0.780 45 Y N -3.098 117.054 120.300 -0.246 0.000 2.532 45 Y HA 0.118 4.668 4.550 -0.000 0.000 0.283 45 Y C 1.965 177.439 175.900 -0.711 0.000 1.181 45 Y CA -0.108 57.808 58.100 -0.306 0.000 1.256 45 Y CB -0.928 37.438 38.460 -0.157 0.000 1.112 45 Y HN 0.102 nan 8.280 nan 0.000 0.521 46 H N 0.059 118.683 119.070 -0.744 0.000 2.362 46 H HA -0.227 4.329 4.556 -0.000 0.000 0.294 46 H C 1.435 176.333 175.328 -0.715 0.000 1.113 46 H CA 2.049 57.403 56.048 -1.157 0.000 1.253 46 H CB 0.170 29.652 29.762 -0.468 0.000 1.363 46 H HN 0.321 nan 8.280 nan 0.000 0.494 47 D N -0.277 119.998 120.400 -0.208 0.000 2.310 47 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 47 D C 0.962 177.259 176.300 -0.006 0.000 0.965 47 D CA 0.874 54.834 54.000 -0.068 0.000 0.879 47 D CB -0.317 40.464 40.800 -0.032 0.000 0.921 47 D HN 0.579 nan 8.370 nan 0.000 0.510 48 N N -0.526 118.164 118.700 -0.016 0.000 2.398 48 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 48 N C 0.040 175.766 175.510 0.360 0.000 1.122 48 N CA -0.307 52.835 53.050 0.154 0.000 0.866 48 N CB 0.243 38.814 38.487 0.140 0.000 0.970 48 N HN -0.048 nan 8.380 nan 0.000 0.462 49 F N 1.303 121.347 119.950 0.157 0.000 2.440 49 F HA 0.138 4.665 4.527 -0.000 0.000 0.323 49 F C 1.258 177.110 175.800 0.088 0.000 1.192 49 F CA -1.238 56.847 58.000 0.141 0.000 1.252 49 F CB -0.174 38.935 39.000 0.181 0.000 1.214 49 F HN -0.005 nan 8.300 nan 0.000 0.578 50 H N 0.438 119.728 119.070 0.367 0.000 2.848 50 H HA 0.000 4.556 4.556 -0.000 0.000 0.341 50 H C 1.212 176.658 175.328 0.197 0.000 1.060 50 H CA 0.289 56.465 56.048 0.213 0.000 1.444 50 H CB 0.652 30.497 29.762 0.139 0.000 1.446 50 H HN 0.558 nan 8.280 nan 0.000 0.583 51 Q N 2.443 122.408 119.800 0.275 0.000 2.096 51 Q HA -0.226 4.113 4.340 -0.000 0.000 0.204 51 Q C 0.287 176.386 176.000 0.165 0.000 0.982 51 Q CA 1.550 57.465 55.803 0.186 0.000 0.850 51 Q CB 0.252 29.070 28.738 0.133 0.000 0.901 51 Q HN 0.681 nan 8.270 nan 0.000 0.422 52 Q N 0.855 120.750 119.800 0.160 0.000 2.932 52 Q HA 0.324 4.664 4.340 -0.000 0.000 0.248 52 Q C -2.486 173.592 176.000 0.130 0.000 0.982 52 Q CA -2.078 53.797 55.803 0.121 0.000 0.730 52 Q CB 1.554 30.340 28.738 0.081 0.000 1.249 52 Q HN 0.066 nan 8.270 nan 0.000 0.476 53 P HA -0.021 nan 4.420 nan 0.000 0.261 53 P C -0.799 176.643 177.300 0.238 0.000 1.183 53 P CA 0.250 63.477 63.100 0.212 0.000 0.761 53 P CB 0.484 32.327 31.700 0.237 0.000 0.785 54 R N 2.217 122.788 120.500 0.119 0.000 2.643 54 R HA 0.216 4.556 4.340 -0.000 0.000 0.270 54 R C -0.241 176.111 176.300 0.087 0.000 1.061 54 R CA 0.012 56.160 56.100 0.080 0.000 1.107 54 R CB 0.147 30.432 30.300 -0.025 0.000 0.999 54 R HN 0.477 nan 8.270 nan 0.000 0.460 55 Y N 3.134 123.345 120.300 -0.148 0.000 2.341 55 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 55 Y C -0.749 174.929 175.900 -0.371 0.000 1.014 55 Y CA -0.811 57.043 58.100 -0.411 0.000 1.111 55 Y CB 0.884 39.062 38.460 -0.470 0.000 1.194 55 Y HN 0.399 nan 8.280 nan 0.000 0.462 56 I N 8.487 128.342 120.570 -1.191 0.000 2.498 56 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 56 I C -2.503 172.811 176.117 -1.339 0.000 1.032 56 I CA -2.451 58.232 61.300 -1.027 0.000 1.073 56 I CB 2.211 39.727 38.000 -0.806 0.000 1.251 56 I HN 0.485 nan 8.210 nan 0.000 0.426 57 P HA 0.205 nan 4.420 nan 0.000 0.272 57 P C -0.462 176.648 177.300 -0.316 0.000 1.223 57 P CA -0.192 62.644 63.100 -0.441 0.000 0.784 57 P CB 0.651 32.264 31.700 -0.145 0.000 0.923 58 L N 1.154 122.296 121.223 -0.135 0.000 2.466 58 L HA 0.077 4.417 4.340 -0.000 0.000 0.257 58 L C 1.976 178.848 176.870 0.003 0.000 1.189 58 L CA 0.094 54.949 54.840 0.025 0.000 0.813 58 L CB 0.256 42.389 42.059 0.123 0.000 1.118 58 L HN 0.460 nan 8.230 nan 0.000 0.471 59 S N 0.035 115.744 115.700 0.016 0.000 2.399 59 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 59 S C 0.363 174.971 174.600 0.013 0.000 1.022 59 S CA 0.624 58.826 58.200 0.004 0.000 0.983 59 S CB -0.259 62.940 63.200 -0.001 0.000 0.803 59 S HN 0.721 nan 8.310 nan 0.000 0.480 60 Q N -0.550 119.270 119.800 0.033 0.000 2.534 60 Q HA 0.590 4.930 4.340 -0.000 0.000 0.290 60 Q C -3.565 172.469 176.000 0.056 0.000 0.991 60 Q CA -2.534 53.291 55.803 0.036 0.000 0.783 60 Q CB 0.650 29.405 28.738 0.029 0.000 1.470 60 Q HN -0.064 nan 8.270 nan 0.000 0.406 61 P HA 0.076 nan 4.420 nan 0.000 0.265 61 P C -0.897 176.445 177.300 0.071 0.000 1.193 61 P CA 0.467 63.605 63.100 0.062 0.000 0.765 61 P CB 0.278 32.007 31.700 0.049 0.000 0.823 62 M N 4.931 124.583 119.600 0.086 0.000 2.693 62 M HA 0.195 4.675 4.480 -0.000 0.000 0.224 62 M C -1.778 174.567 176.300 0.075 0.000 1.149 62 M CA -1.432 53.919 55.300 0.086 0.000 0.622 62 M CB 1.914 34.584 32.600 0.117 0.000 1.443 62 M HN 0.174 nan 8.290 nan 0.000 0.431 63 P HA -0.162 nan 4.420 nan 0.000 0.219 63 P C 1.404 178.732 177.300 0.048 0.000 1.146 63 P CA 0.938 64.071 63.100 0.055 0.000 0.808 63 P CB 0.292 32.019 31.700 0.045 0.000 0.779 64 L N -0.775 120.475 121.223 0.046 0.000 2.191 64 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 64 L C 1.956 178.846 176.870 0.034 0.000 1.103 64 L CA 1.609 56.472 54.840 0.038 0.000 0.769 64 L CB -1.046 41.038 42.059 0.042 0.000 0.908 64 L HN -0.119 nan 8.230 nan 0.000 0.438 65 L N -0.312 120.936 121.223 0.041 0.000 2.628 65 L HA 0.313 4.653 4.340 -0.000 0.000 0.229 65 L C 1.093 177.995 176.870 0.054 0.000 1.137 65 L CA -0.204 54.658 54.840 0.037 0.000 0.909 65 L CB -0.753 41.313 42.059 0.011 0.000 1.137 65 L HN 0.175 nan 8.230 nan 0.000 0.470 66 A N 0.856 123.710 122.820 0.056 0.000 2.565 66 A HA 0.007 4.327 4.320 -0.000 0.000 0.237 66 A C 1.018 178.635 177.584 0.055 0.000 1.053 66 A CA 0.270 52.348 52.037 0.069 0.000 0.755 66 A CB -0.116 18.920 19.000 0.060 0.000 0.980 66 A HN 0.665 nan 8.150 nan 0.000 0.506 67 N N -0.275 118.471 118.700 0.077 0.000 2.828 67 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 67 N C -0.203 175.322 175.510 0.024 0.000 1.044 67 N CA 1.751 54.838 53.050 0.062 0.000 0.851 67 N CB -1.775 36.739 38.487 0.044 0.000 1.136 67 N HN 0.724 nan 8.380 nan 0.000 0.572 68 T N 2.566 117.127 114.554 0.013 0.000 2.767 68 T HA 0.415 4.765 4.350 -0.000 0.000 0.288 68 T C -2.265 172.378 174.700 -0.095 0.000 0.963 68 T CA -0.982 61.058 62.100 -0.101 0.000 1.019 68 T CB 2.547 71.317 68.868 -0.163 0.000 0.923 68 T HN 0.009 nan 8.240 nan 0.000 0.468 69 P HA 0.590 nan 4.420 nan 0.000 0.286 69 P C -1.254 175.819 177.300 -0.378 0.000 1.261 69 P CA -0.627 62.375 63.100 -0.163 0.000 0.821 69 P CB 0.822 32.415 31.700 -0.178 0.000 1.013 70 F N 0.976 120.838 119.950 -0.146 0.000 2.599 70 F HA 0.520 5.046 4.527 -0.000 0.000 0.311 70 F C 0.230 175.979 175.800 -0.085 0.000 1.076 70 F CA -1.007 56.916 58.000 -0.128 0.000 0.937 70 F CB 2.026 40.993 39.000 -0.055 0.000 1.282 70 F HN 0.142 nan 8.300 nan 0.000 0.460 71 I N 3.858 124.502 120.570 0.124 0.000 2.377 71 I HA 0.733 4.903 4.170 -0.000 0.000 0.293 71 I C -1.261 174.942 176.117 0.143 0.000 0.987 71 I CA -0.741 60.627 61.300 0.113 0.000 1.185 71 I CB 0.975 39.015 38.000 0.066 0.000 1.341 71 I HN 0.467 nan 8.210 nan 0.000 0.455 72 V N 2.791 122.761 119.914 0.093 0.000 3.007 72 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 72 V C -0.116 175.968 176.094 -0.017 0.000 1.120 72 V CA -0.423 61.884 62.300 0.012 0.000 0.980 72 V CB 1.496 33.267 31.823 -0.088 0.000 1.033 72 V HN 0.794 nan 8.190 nan 0.000 0.429 73 T N 0.852 115.375 114.554 -0.053 0.000 2.910 73 T HA 0.675 5.025 4.350 -0.000 0.000 0.293 73 T C 0.551 175.217 174.700 -0.057 0.000 1.015 73 T CA 0.202 62.279 62.100 -0.038 0.000 1.094 73 T CB 0.991 69.869 68.868 0.015 0.000 0.968 73 T HN 1.633 nan 8.240 nan 0.000 0.521 74 G N 0.644 109.410 108.800 -0.055 0.000 2.476 74 G HA2 0.438 4.398 3.960 -0.000 0.000 0.286 74 G HA3 0.438 4.398 3.960 -0.000 0.000 0.286 74 G C -0.122 174.752 174.900 -0.042 0.000 1.177 74 G CA -0.779 44.268 45.100 -0.087 0.000 0.870 74 G HN 0.876 nan 8.290 nan 0.000 0.528 75 S N -0.415 115.253 115.700 -0.054 0.000 2.531 75 S HA 0.440 4.910 4.470 -0.000 0.000 0.279 75 S C 1.543 176.146 174.600 0.005 0.000 1.305 75 S CA 0.966 59.160 58.200 -0.010 0.000 1.058 75 S CB 0.241 63.430 63.200 -0.019 0.000 0.899 75 S HN 2.145 nan 8.310 nan 0.000 0.493 76 G N 3.848 112.689 108.800 0.069 0.000 2.184 76 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.264 76 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.264 76 G C -0.015 174.998 174.900 0.188 0.000 0.975 76 G CA 0.201 45.373 45.100 0.119 0.000 0.642 76 G HN 0.646 nan 8.290 nan 0.000 0.536 77 K N 0.037 120.527 120.400 0.149 0.000 2.185 77 K HA 0.530 4.849 4.320 -0.000 0.000 0.271 77 K C -0.151 176.707 176.600 0.431 0.000 1.013 77 K CA -0.614 55.783 56.287 0.185 0.000 0.943 77 K CB 0.575 33.104 32.500 0.049 0.000 0.998 77 K HN 0.025 nan 8.250 nan 0.000 0.468 78 F N 2.122 122.118 119.950 0.078 0.000 2.411 78 F HA 0.152 4.679 4.527 -0.000 0.000 0.350 78 F C 1.460 177.350 175.800 0.151 0.000 1.114 78 F CA -1.365 56.679 58.000 0.073 0.000 1.135 78 F CB 0.007 38.981 39.000 -0.044 0.000 1.120 78 F HN 0.393 nan 8.300 nan 0.000 0.495 79 F N 1.675 121.672 119.950 0.079 0.000 2.147 79 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 79 F C 2.520 178.291 175.800 -0.048 0.000 1.084 79 F CA 1.338 59.373 58.000 0.058 0.000 1.268 79 F CB -0.502 38.578 39.000 0.133 0.000 1.009 79 F HN 0.468 nan 8.300 nan 0.000 0.486 80 R N 0.732 121.157 120.500 -0.125 0.000 2.127 80 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 80 R C 1.343 177.484 176.300 -0.265 0.000 1.134 80 R CA 1.467 57.174 56.100 -0.656 0.000 0.975 80 R CB -0.512 28.928 30.300 -1.432 0.000 0.865 80 R HN 0.268 nan 8.270 nan 0.000 0.447 81 N N -0.072 118.586 118.700 -0.072 0.000 2.373 81 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 81 N C 1.640 177.156 175.510 0.010 0.000 1.082 81 N CA 0.271 53.305 53.050 -0.027 0.000 0.885 81 N CB 0.186 38.680 38.487 0.011 0.000 0.977 81 N HN -0.017 nan 8.380 nan 0.000 0.462 82 V N 2.454 122.377 119.914 0.015 0.000 2.282 82 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 82 V C 2.605 178.706 176.094 0.012 0.000 1.057 82 V CA 1.999 64.305 62.300 0.011 0.000 1.032 82 V CB -0.690 31.106 31.823 -0.046 0.000 0.645 82 V HN 0.501 nan 8.190 nan 0.000 0.447 83 Q N -0.060 119.739 119.800 -0.003 0.000 2.234 83 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 83 Q C 2.039 178.040 176.000 0.002 0.000 0.980 83 Q CA 1.871 57.675 55.803 0.001 0.000 0.869 83 Q CB -0.413 28.326 28.738 0.002 0.000 0.912 83 Q HN 0.587 nan 8.270 nan 0.000 0.436 84 L N -0.196 121.024 121.223 -0.005 0.000 2.270 84 L HA 0.123 4.462 4.340 -0.000 0.000 0.210 84 L C 0.497 177.363 176.870 -0.007 0.000 1.104 84 L CA 0.429 55.260 54.840 -0.014 0.000 0.804 84 L CB 0.291 42.329 42.059 -0.036 0.000 0.937 84 L HN 0.190 nan 8.230 nan 0.000 0.450 85 D N -1.520 118.893 120.400 0.022 0.000 2.584 85 D HA 0.143 4.783 4.640 -0.000 0.000 0.238 85 D C -2.101 174.253 176.300 0.089 0.000 1.302 85 D CA -1.262 52.764 54.000 0.044 0.000 0.884 85 D CB 1.132 41.938 40.800 0.010 0.000 1.456 85 D HN -0.224 nan 8.370 nan 0.000 0.528 86 P HA -0.113 nan 4.420 nan 0.000 0.216 86 P C 1.211 178.558 177.300 0.078 0.000 1.153 86 P CA 1.446 64.633 63.100 0.145 0.000 0.858 86 P CB 0.339 32.175 31.700 0.227 0.000 0.789 87 A N -1.925 120.877 122.820 -0.029 0.000 2.066 87 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 87 A C 1.982 179.417 177.584 -0.248 0.000 1.157 87 A CA 0.925 52.686 52.037 -0.460 0.000 0.670 87 A CB -1.648 17.099 19.000 -0.422 0.000 0.804 87 A HN 0.154 nan 8.150 nan 0.000 0.453 88 F N 0.582 120.419 119.950 -0.189 0.000 2.416 88 F HA 0.048 4.575 4.527 -0.000 0.000 0.296 88 F C 1.720 177.454 175.800 -0.109 0.000 1.099 88 F CA 1.340 59.258 58.000 -0.136 0.000 1.427 88 F CB 0.157 39.098 39.000 -0.098 0.000 1.079 88 F HN 0.210 nan 8.300 nan 0.000 0.536 89 N N -0.214 118.452 118.700 -0.056 0.000 2.294 89 N HA 0.207 4.947 4.740 -0.000 0.000 0.186 89 N C -0.135 175.327 175.510 -0.079 0.000 1.107 89 N CA 0.314 53.315 53.050 -0.082 0.000 0.884 89 N CB 1.205 39.715 38.487 0.038 0.000 1.030 89 N HN 0.207 nan 8.380 nan 0.000 0.482 90 L N -0.525 120.655 121.223 -0.072 0.000 2.309 90 L HA 0.752 5.092 4.340 -0.000 0.000 0.261 90 L C 0.084 176.919 176.870 -0.059 0.000 1.021 90 L CA -1.032 53.807 54.840 -0.001 0.000 0.823 90 L CB 2.363 44.519 42.059 0.162 0.000 1.366 90 L HN -0.132 nan 8.230 nan 0.000 0.423 91 G N 0.607 109.444 108.800 0.061 0.000 2.690 91 G HA2 0.711 4.670 3.960 -0.000 0.000 0.293 91 G HA3 0.711 4.670 3.960 -0.000 0.000 0.293 91 G C -1.628 173.425 174.900 0.254 0.000 1.399 91 G CA -0.501 44.663 45.100 0.106 0.000 0.890 91 G HN 0.375 nan 8.290 nan 0.000 0.485 92 I N 1.170 121.945 120.570 0.342 0.000 2.339 92 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 92 I C 0.163 176.348 176.117 0.112 0.000 0.994 92 I CA -1.023 60.393 61.300 0.194 0.000 1.191 92 I CB 1.778 39.870 38.000 0.153 0.000 1.343 92 I HN 0.391 nan 8.210 nan 0.000 0.458 93 V N 3.296 123.260 119.914 0.084 0.000 2.715 93 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 93 V C -0.701 175.477 176.094 0.139 0.000 1.054 93 V CA -0.811 61.547 62.300 0.098 0.000 0.928 93 V CB 1.895 33.655 31.823 -0.106 0.000 1.007 93 V HN 0.776 nan 8.190 nan 0.000 0.437 94 K N 3.057 123.575 120.400 0.196 0.000 2.463 94 K HA 0.671 4.990 4.320 -0.000 0.000 0.255 94 K C -1.171 175.600 176.600 0.286 0.000 0.942 94 K CA -0.669 55.731 56.287 0.189 0.000 0.814 94 K CB 2.109 34.679 32.500 0.118 0.000 1.122 94 K HN 0.766 nan 8.250 nan 0.000 0.425 95 V N 4.190 124.263 119.914 0.265 0.000 2.655 95 V HA -0.043 4.076 4.120 -0.000 0.000 0.300 95 V C 0.491 176.728 176.094 0.238 0.000 1.044 95 V CA -0.235 62.231 62.300 0.278 0.000 1.095 95 V CB 0.640 32.595 31.823 0.221 0.000 0.952 95 V HN 0.940 nan 8.190 nan 0.000 0.485 96 D N 3.264 123.823 120.400 0.265 0.000 2.414 96 D HA 0.054 4.694 4.640 -0.000 0.000 0.251 96 D C 1.362 177.761 176.300 0.164 0.000 1.252 96 D CA 0.138 54.287 54.000 0.249 0.000 0.999 96 D CB 0.416 41.405 40.800 0.315 0.000 1.093 96 D HN 0.494 nan 8.370 nan 0.000 0.515 97 S N -1.215 114.564 115.700 0.132 0.000 2.474 97 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 97 S C 0.796 175.445 174.600 0.081 0.000 0.997 97 S CA 0.710 58.965 58.200 0.091 0.000 0.949 97 S CB -0.270 62.973 63.200 0.071 0.000 0.766 97 S HN 0.472 nan 8.310 nan 0.000 0.517 98 D N 1.118 121.573 120.400 0.092 0.000 2.354 98 D HA 0.228 4.868 4.640 -0.000 0.000 0.209 98 D C 1.425 177.777 176.300 0.087 0.000 1.015 98 D CA 0.765 54.813 54.000 0.079 0.000 0.867 98 D CB -0.086 40.758 40.800 0.074 0.000 0.933 98 D HN 0.579 nan 8.370 nan 0.000 0.520 99 G N 1.039 109.905 108.800 0.110 0.000 2.198 99 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 99 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 99 G C 1.036 176.009 174.900 0.122 0.000 1.025 99 G CA 0.551 45.721 45.100 0.116 0.000 0.769 99 G HN 0.491 nan 8.290 nan 0.000 0.507 100 A N -1.295 121.606 122.820 0.136 0.000 2.095 100 A HA 0.720 5.040 4.320 -0.000 0.000 0.212 100 A C 1.578 179.224 177.584 0.104 0.000 1.162 100 A CA 1.624 53.737 52.037 0.126 0.000 0.753 100 A CB 0.332 19.416 19.000 0.141 0.000 0.840 100 A HN 2.213 nan 8.150 nan 0.000 0.468 101 G N -2.070 106.790 108.800 0.099 0.000 2.428 101 G HA2 0.495 4.455 3.960 -0.000 0.000 0.304 101 G HA3 0.495 4.455 3.960 -0.000 0.000 0.304 101 G C -1.299 173.534 174.900 -0.113 0.000 1.303 101 G CA -0.061 44.905 45.100 -0.223 0.000 0.825 101 G HN 0.827 nan 8.290 nan 0.000 0.484 102 Y N -1.824 118.224 120.300 -0.419 0.000 2.588 102 Y HA 0.827 5.377 4.550 -0.000 0.000 0.343 102 Y C -0.798 174.938 175.900 -0.274 0.000 1.065 102 Y CA -1.459 56.553 58.100 -0.147 0.000 1.038 102 Y CB 1.079 39.535 38.460 -0.005 0.000 1.297 102 Y HN 0.640 nan 8.280 nan 0.000 0.467 103 H N 1.485 120.710 119.070 0.259 0.000 2.463 103 H HA 0.534 5.090 4.556 -0.000 0.000 0.332 103 H C -0.709 174.759 175.328 0.234 0.000 1.127 103 H CA -0.660 55.517 56.048 0.216 0.000 1.238 103 H CB 1.587 31.470 29.762 0.202 0.000 1.478 103 H HN 0.652 nan 8.280 nan 0.000 0.499 104 I N 4.704 125.454 120.570 0.300 0.000 2.294 104 I HA -0.022 4.148 4.170 -0.000 0.000 0.295 104 I C 0.715 176.996 176.117 0.273 0.000 1.098 104 I CA 0.176 61.620 61.300 0.240 0.000 1.277 104 I CB 0.431 38.524 38.000 0.155 0.000 1.434 104 I HN 0.568 nan 8.210 nan 0.000 0.498 105 L N 5.319 126.634 121.223 0.153 0.000 2.179 105 L HA 0.067 4.406 4.340 -0.000 0.000 0.208 105 L C 0.274 177.192 176.870 0.080 0.000 1.096 105 L CA 0.705 55.519 54.840 -0.044 0.000 0.779 105 L CB -0.023 41.683 42.059 -0.588 0.000 0.922 105 L HN 0.611 nan 8.230 nan 0.000 0.443 106 W N -0.694 120.569 121.300 -0.062 0.000 3.296 106 W HA 0.488 5.148 4.660 -0.000 0.000 0.314 106 W C 0.167 176.701 176.519 0.024 0.000 1.238 106 W CA 0.219 57.455 57.345 -0.181 0.000 1.193 106 W CB 0.912 30.335 29.460 -0.063 0.000 1.383 106 W HN 0.121 nan 8.180 nan 0.000 0.545 107 G N 2.557 110.699 108.800 -1.097 0.000 2.598 107 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.244 107 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.244 107 G C 0.125 174.874 174.900 -0.250 0.000 1.302 107 G CA -0.122 44.371 45.100 -1.012 0.000 0.903 107 G HN 1.738 nan 8.290 nan 0.000 0.575 108 L N -0.483 120.576 121.223 -0.273 0.000 3.739 108 L HA -0.218 4.122 4.340 -0.000 0.000 0.442 108 L C 1.717 178.490 176.870 -0.161 0.000 1.241 108 L CA 0.926 55.649 54.840 -0.195 0.000 0.819 108 L CB -2.479 39.507 42.059 -0.120 0.000 1.679 108 L HN 1.437 nan 8.230 nan 0.000 0.889 109 T N -3.661 110.814 114.554 -0.132 0.000 2.748 109 T HA 0.112 4.462 4.350 -0.000 0.000 0.304 109 T C 1.106 175.794 174.700 -0.020 0.000 1.041 109 T CA 0.246 62.332 62.100 -0.024 0.000 1.033 109 T CB 1.254 70.165 68.868 0.072 0.000 0.995 109 T HN 0.542 nan 8.240 nan 0.000 0.536 110 N N 0.316 119.036 118.700 0.034 0.000 2.727 110 N HA -0.259 4.480 4.740 -0.000 0.000 0.249 110 N C -0.081 175.415 175.510 -0.023 0.000 1.048 110 N CA 0.911 53.990 53.050 0.049 0.000 0.714 110 N CB -0.644 37.961 38.487 0.197 0.000 0.959 110 N HN 0.954 nan 8.380 nan 0.000 0.544 111 E N -2.939 117.222 120.200 -0.064 0.000 3.070 111 E HA -0.195 4.154 4.350 -0.000 0.000 0.285 111 E C 0.082 176.624 176.600 -0.097 0.000 0.972 111 E CA 1.046 57.401 56.400 -0.076 0.000 0.915 111 E CB -1.392 28.280 29.700 -0.047 0.000 1.466 111 E HN 0.668 nan 8.360 nan 0.000 0.432 112 A N -0.391 122.342 122.820 -0.145 0.000 2.406 112 A HA 0.524 4.844 4.320 -0.000 0.000 0.243 112 A C 0.589 178.102 177.584 -0.119 0.000 1.082 112 A CA 0.122 52.053 52.037 -0.176 0.000 0.786 112 A CB 0.622 19.445 19.000 -0.296 0.000 1.029 112 A HN 0.820 nan 8.150 nan 0.000 0.495 113 V N -1.985 117.868 119.914 -0.101 0.000 3.074 113 V HA 0.751 4.871 4.120 -0.000 0.000 0.314 113 V C -2.998 173.049 176.094 -0.079 0.000 1.117 113 V CA -2.695 59.569 62.300 -0.060 0.000 1.014 113 V CB 1.377 33.176 31.823 -0.039 0.000 1.057 113 V HN 0.690 nan 8.190 nan 0.000 0.438 114 P HA 0.137 nan 4.420 nan 0.000 0.271 114 P C 0.218 177.437 177.300 -0.136 0.000 1.233 114 P CA 0.255 63.258 63.100 -0.161 0.000 0.789 114 P CB 0.107 31.625 31.700 -0.304 0.000 0.951 115 T N 0.291 114.755 114.554 -0.150 0.000 2.872 115 T HA -0.063 4.287 4.350 -0.000 0.000 0.292 115 T C 1.425 176.083 174.700 -0.069 0.000 1.036 115 T CA 0.892 62.937 62.100 -0.092 0.000 1.136 115 T CB -0.231 68.560 68.868 -0.127 0.000 1.052 115 T HN 0.491 nan 8.240 nan 0.000 0.512 116 S N 2.983 118.683 115.700 -0.001 0.000 2.547 116 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 116 S C 1.061 175.694 174.600 0.054 0.000 0.980 116 S CA 0.345 58.557 58.200 0.019 0.000 0.941 116 S CB 0.053 63.280 63.200 0.045 0.000 0.763 116 S HN 0.793 nan 8.310 nan 0.000 0.532 117 E N 0.691 120.952 120.200 0.101 0.000 2.394 117 E HA 0.240 4.590 4.350 -0.000 0.000 0.191 117 E C 1.078 177.789 176.600 0.184 0.000 1.044 117 E CA -0.208 56.315 56.400 0.205 0.000 0.939 117 E CB 0.135 30.057 29.700 0.370 0.000 1.089 117 E HN 0.397 nan 8.360 nan 0.000 0.456 118 L N 1.724 122.931 121.223 -0.026 0.000 2.042 118 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 118 L C -0.934 175.875 176.870 -0.101 0.000 1.076 118 L CA 2.089 56.800 54.840 -0.214 0.000 0.749 118 L CB -1.004 40.798 42.059 -0.428 0.000 0.893 118 L HN 0.077 nan 8.230 nan 0.000 0.432 119 P HA -0.193 nan 4.420 nan 0.000 0.214 119 P C 1.583 178.919 177.300 0.059 0.000 1.163 119 P CA 2.104 65.216 63.100 0.021 0.000 0.883 119 P CB -0.199 31.502 31.700 0.002 0.000 0.788 120 A N -0.883 121.974 122.820 0.063 0.000 1.908 120 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 120 A C 2.226 179.820 177.584 0.017 0.000 1.181 120 A CA 1.633 53.656 52.037 -0.024 0.000 0.627 120 A CB -1.733 17.219 19.000 -0.080 0.000 0.818 120 A HN 0.248 nan 8.150 nan 0.000 0.445 121 H N -1.766 117.389 119.070 0.142 0.000 2.261 121 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 121 H C 2.117 177.687 175.328 0.402 0.000 1.067 121 H CA 1.958 58.154 56.048 0.248 0.000 1.297 121 H CB -0.495 29.393 29.762 0.211 0.000 1.377 121 H HN 0.633 nan 8.280 nan 0.000 0.492 122 F N 0.826 120.882 119.950 0.177 0.000 2.186 122 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 122 F C 2.670 178.533 175.800 0.105 0.000 1.090 122 F CA 0.089 58.136 58.000 0.078 0.000 1.307 122 F CB -0.062 38.874 39.000 -0.108 0.000 1.019 122 F HN 0.021 nan 8.300 nan 0.000 0.489 123 L N -0.905 120.461 121.223 0.239 0.000 2.083 123 L HA -0.221 4.118 4.340 -0.000 0.000 0.209 123 L C 2.425 179.348 176.870 0.088 0.000 1.083 123 L CA 0.960 55.874 54.840 0.125 0.000 0.752 123 L CB -0.695 41.401 42.059 0.061 0.000 0.899 123 L HN 0.033 nan 8.230 nan 0.000 0.433 124 S N -1.674 114.063 115.700 0.062 0.000 2.368 124 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 124 S C 1.892 176.506 174.600 0.023 0.000 1.029 124 S CA 0.596 58.790 58.200 -0.011 0.000 0.988 124 S CB -0.349 62.787 63.200 -0.106 0.000 0.838 124 S HN 0.442 nan 8.310 nan 0.000 0.462 125 H N 0.446 119.586 119.070 0.116 0.000 2.319 125 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 125 H C 2.491 177.871 175.328 0.087 0.000 1.097 125 H CA 1.575 57.702 56.048 0.132 0.000 1.285 125 H CB -0.693 29.185 29.762 0.194 0.000 1.368 125 H HN 0.406 nan 8.280 nan 0.000 0.495 126 C N 1.123 120.541 119.300 0.197 0.000 2.413 126 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 126 C C 2.683 177.720 174.990 0.079 0.000 1.236 126 C CA 0.730 59.819 59.018 0.117 0.000 1.735 126 C CB -0.432 27.364 27.740 0.092 0.000 2.031 126 C HN 0.569 nan 8.230 nan 0.000 0.474 127 E N 0.563 120.799 120.200 0.059 0.000 2.150 127 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 127 E C 2.364 178.982 176.600 0.030 0.000 0.985 127 E CA 0.829 57.248 56.400 0.031 0.000 0.814 127 E CB -0.395 29.311 29.700 0.010 0.000 0.752 127 E HN 0.557 nan 8.360 nan 0.000 0.466 128 R N 0.376 120.900 120.500 0.039 0.000 2.115 128 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 128 R C 2.508 178.841 176.300 0.055 0.000 1.100 128 R CA 0.295 56.417 56.100 0.038 0.000 0.980 128 R CB -0.656 29.660 30.300 0.027 0.000 0.875 128 R HN 0.257 nan 8.270 nan 0.000 0.445 129 I N 1.177 121.793 120.570 0.076 0.000 2.163 129 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 129 I C 2.252 178.394 176.117 0.042 0.000 1.085 129 I CA 1.617 62.957 61.300 0.065 0.000 1.347 129 I CB -0.189 37.853 38.000 0.071 0.000 1.044 129 I HN 0.129 nan 8.210 nan 0.000 0.408 130 K N 0.571 120.994 120.400 0.038 0.000 2.057 130 K HA -0.115 4.204 4.320 -0.000 0.000 0.206 130 K C 2.209 178.821 176.600 0.020 0.000 1.050 130 K CA 1.479 57.782 56.287 0.025 0.000 0.935 130 K CB -0.262 32.251 32.500 0.022 0.000 0.715 130 K HN 0.316 nan 8.250 nan 0.000 0.439 131 A N 1.044 123.875 122.820 0.019 0.000 2.015 131 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 131 A C 1.968 179.562 177.584 0.017 0.000 1.163 131 A CA 1.890 53.934 52.037 0.012 0.000 0.646 131 A CB -0.433 18.571 19.000 0.006 0.000 0.806 131 A HN 0.445 nan 8.150 nan 0.000 0.448 132 T N -4.807 109.762 114.554 0.025 0.000 3.132 132 T HA 0.215 4.565 4.350 -0.000 0.000 0.274 132 T C 0.403 175.118 174.700 0.026 0.000 1.011 132 T CA 0.359 62.476 62.100 0.028 0.000 0.899 132 T CB -0.364 68.525 68.868 0.036 0.000 1.089 132 T HN 0.373 nan 8.240 nan 0.000 0.543 133 N N 1.367 120.081 118.700 0.023 0.000 2.727 133 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 133 N C 1.081 176.604 175.510 0.021 0.000 1.048 133 N CA 1.445 54.506 53.050 0.020 0.000 0.714 133 N CB -1.605 36.892 38.487 0.016 0.000 0.959 133 N HN 1.245 nan 8.380 nan 0.000 0.544 134 G N -1.146 107.671 108.800 0.027 0.000 2.162 134 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 134 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 134 G C 0.985 175.903 174.900 0.030 0.000 0.976 134 G CA 0.828 45.944 45.100 0.027 0.000 0.655 134 G HN 0.589 nan 8.290 nan 0.000 0.533 135 K N -0.201 120.220 120.400 0.035 0.000 2.062 135 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 135 K C 0.508 177.141 176.600 0.054 0.000 1.051 135 K CA 0.850 57.159 56.287 0.037 0.000 0.941 135 K CB -0.071 32.449 32.500 0.034 0.000 0.719 135 K HN 0.372 nan 8.250 nan 0.000 0.440 136 D N 0.389 120.829 120.400 0.067 0.000 2.382 136 D HA 0.073 4.713 4.640 -0.000 0.000 0.245 136 D C 0.581 176.962 176.300 0.134 0.000 1.120 136 D CA 0.484 54.538 54.000 0.090 0.000 0.890 136 D CB 0.936 41.782 40.800 0.077 0.000 1.201 136 D HN -0.005 nan 8.370 nan 0.000 0.433 137 R N 0.452 121.054 120.500 0.170 0.000 2.539 137 R HA 0.222 4.562 4.340 -0.000 0.000 0.342 137 R C -0.831 175.699 176.300 0.383 0.000 0.941 137 R CA -0.102 56.136 56.100 0.230 0.000 1.146 137 R CB 1.111 31.494 30.300 0.137 0.000 1.541 137 R HN 0.150 nan 8.270 nan 0.000 0.525 138 V N 2.115 122.215 119.914 0.309 0.000 2.709 138 V HA 0.468 4.587 4.120 -0.000 0.000 0.308 138 V C -0.795 175.362 176.094 0.105 0.000 1.062 138 V CA -0.815 61.674 62.300 0.314 0.000 0.901 138 V CB 2.790 34.753 31.823 0.233 0.000 1.003 138 V HN 0.016 nan 8.190 nan 0.000 0.425 139 I N 4.776 125.412 120.570 0.110 0.000 2.436 139 I HA 0.550 4.720 4.170 -0.000 0.000 0.289 139 I C -0.403 175.796 176.117 0.137 0.000 1.010 139 I CA -0.413 60.878 61.300 -0.016 0.000 1.098 139 I CB 1.727 39.600 38.000 -0.210 0.000 1.266 139 I HN 0.679 nan 8.210 nan 0.000 0.434 140 M N 6.560 126.158 119.600 -0.003 0.000 2.326 140 M HA 0.422 4.902 4.480 -0.000 0.000 0.306 140 M C -1.716 174.384 176.300 -0.333 0.000 1.054 140 M CA -0.499 54.798 55.300 -0.004 0.000 0.922 140 M CB 2.134 34.763 32.600 0.049 0.000 1.632 140 M HN 0.664 nan 8.290 nan 0.000 0.436 141 H N 4.735 123.480 119.070 -0.542 0.000 2.489 141 H HA 0.752 5.308 4.556 -0.000 0.000 0.343 141 H C -1.381 173.666 175.328 -0.468 0.000 1.086 141 H CA -0.520 54.941 56.048 -0.978 0.000 1.198 141 H CB 1.313 30.159 29.762 -1.526 0.000 1.490 141 H HN 0.962 nan 8.280 nan 0.000 0.504 142 C N 2.867 121.626 119.300 -0.901 0.000 3.323 142 C HA 0.453 4.913 4.460 -0.000 0.000 0.324 142 C C -0.568 174.097 174.990 -0.541 0.000 1.428 142 C CA -0.945 57.624 59.018 -0.749 0.000 1.368 142 C CB 1.108 28.665 27.740 -0.305 0.000 1.731 142 C HN 1.028 nan 8.230 nan 0.000 0.455 143 H N 1.038 119.877 119.070 -0.386 0.000 2.508 143 H HA 0.510 5.066 4.556 -0.000 0.000 0.224 143 H C 0.701 175.914 175.328 -0.191 0.000 1.723 143 H CA 0.001 55.932 56.048 -0.195 0.000 1.251 143 H CB 0.349 30.073 29.762 -0.064 0.000 1.627 143 H HN 0.918 nan 8.280 nan 0.000 0.543 144 A N 1.807 124.435 122.820 -0.321 0.000 2.476 144 A HA 0.014 4.334 4.320 -0.000 0.000 0.275 144 A C 1.507 178.968 177.584 -0.206 0.000 1.133 144 A CA -0.255 51.405 52.037 -0.629 0.000 0.797 144 A CB 0.011 18.485 19.000 -0.878 0.000 1.081 144 A HN 0.628 nan 8.150 nan 0.000 0.510 145 T N 2.539 117.081 114.554 -0.021 0.000 2.635 145 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 145 T C 1.777 176.523 174.700 0.077 0.000 1.040 145 T CA 1.973 64.123 62.100 0.084 0.000 1.156 145 T CB -0.277 68.678 68.868 0.145 0.000 0.863 145 T HN 0.767 nan 8.240 nan 0.000 0.430 146 N N 1.081 119.819 118.700 0.064 0.000 2.216 146 N HA 0.066 4.806 4.740 -0.000 0.000 0.183 146 N C 2.022 177.592 175.510 0.099 0.000 1.017 146 N CA 0.715 53.813 53.050 0.080 0.000 0.861 146 N CB -0.345 38.182 38.487 0.066 0.000 0.986 146 N HN 0.318 nan 8.380 nan 0.000 0.428 147 L N 1.151 122.398 121.223 0.041 0.000 2.042 147 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 147 L C 2.267 179.213 176.870 0.127 0.000 1.076 147 L CA 0.996 55.878 54.840 0.071 0.000 0.749 147 L CB -0.386 41.625 42.059 -0.080 0.000 0.893 147 L HN 0.094 nan 8.230 nan 0.000 0.432 148 I N -0.345 120.290 120.570 0.108 0.000 2.179 148 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 148 I C 2.803 179.153 176.117 0.389 0.000 1.088 148 I CA 1.278 62.703 61.300 0.210 0.000 1.357 148 I CB -0.527 37.598 38.000 0.208 0.000 1.051 148 I HN 0.208 nan 8.210 nan 0.000 0.409 149 A N 0.861 123.873 122.820 0.320 0.000 1.908 149 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 149 A C 2.303 180.136 177.584 0.416 0.000 1.181 149 A CA 1.523 53.770 52.037 0.350 0.000 0.627 149 A CB -0.952 18.156 19.000 0.180 0.000 0.818 149 A HN 0.420 nan 8.150 nan 0.000 0.445 150 L N 0.107 121.534 121.223 0.341 0.000 2.191 150 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 150 L C 2.818 179.932 176.870 0.406 0.000 1.103 150 L CA 1.629 56.666 54.840 0.328 0.000 0.769 150 L CB -0.797 41.429 42.059 0.279 0.000 0.908 150 L HN 0.689 nan 8.230 nan 0.000 0.438 151 T N -4.106 110.698 114.554 0.417 0.000 3.051 151 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 151 T C 1.395 176.202 174.700 0.177 0.000 1.127 151 T CA 0.807 63.040 62.100 0.222 0.000 1.107 151 T CB -0.386 68.385 68.868 -0.161 0.000 0.898 151 T HN 0.296 nan 8.240 nan 0.000 0.517 152 Y N 1.195 121.704 120.300 0.348 0.000 2.523 152 Y HA 0.316 4.866 4.550 -0.000 0.000 0.279 152 Y C 2.437 178.438 175.900 0.167 0.000 1.139 152 Y CA 0.095 58.381 58.100 0.309 0.000 1.296 152 Y CB 0.267 38.842 38.460 0.192 0.000 1.045 152 Y HN 0.339 nan 8.280 nan 0.000 0.538 153 V N -4.177 115.891 119.914 0.257 0.000 3.539 153 V HA 0.310 4.430 4.120 -0.000 0.000 0.262 153 V C 0.280 176.369 176.094 -0.008 0.000 1.381 153 V CA -0.186 62.174 62.300 0.099 0.000 1.060 153 V CB -0.070 31.787 31.823 0.057 0.000 0.842 153 V HN -0.010 nan 8.190 nan 0.000 0.445 154 L N 1.627 122.848 121.223 -0.002 0.000 2.360 154 L HA 0.510 4.850 4.340 -0.000 0.000 0.271 154 L C 0.372 177.253 176.870 0.019 0.000 1.057 154 L CA -0.409 54.366 54.840 -0.108 0.000 0.803 154 L CB 1.673 43.499 42.059 -0.387 0.000 1.207 154 L HN 0.251 nan 8.230 nan 0.000 0.445 155 E N 1.883 122.078 120.200 -0.007 0.000 2.480 155 E HA -0.071 4.278 4.350 -0.000 0.000 0.258 155 E C -0.256 176.423 176.600 0.132 0.000 0.984 155 E CA 0.049 56.475 56.400 0.044 0.000 0.930 155 E CB 0.283 29.990 29.700 0.011 0.000 0.936 155 E HN 0.487 nan 8.360 nan 0.000 0.466 156 N N 4.801 123.566 118.700 0.109 0.000 3.103 156 N HA -0.006 4.733 4.740 -0.000 0.000 0.305 156 N C -1.145 174.383 175.510 0.030 0.000 1.232 156 N CA -0.018 53.081 53.050 0.081 0.000 1.190 156 N CB 0.181 38.640 38.487 -0.047 0.000 1.461 156 N HN 0.394 nan 8.380 nan 0.000 0.538 157 D N -0.880 119.568 120.400 0.080 0.000 2.787 157 D HA 0.192 4.832 4.640 -0.000 0.000 0.246 157 D C 0.888 177.198 176.300 0.017 0.000 1.150 157 D CA -0.587 53.427 54.000 0.022 0.000 0.864 157 D CB 1.493 42.305 40.800 0.020 0.000 1.481 157 D HN -0.120 nan 8.370 nan 0.000 0.509 158 T N 1.946 116.469 114.554 -0.052 0.000 2.684 158 T HA -0.172 4.177 4.350 -0.000 0.000 0.267 158 T C 1.850 176.496 174.700 -0.091 0.000 1.036 158 T CA 1.781 63.813 62.100 -0.113 0.000 1.148 158 T CB -0.308 68.472 68.868 -0.145 0.000 0.863 158 T HN 0.571 nan 8.240 nan 0.000 0.436 159 A N 0.806 123.590 122.820 -0.059 0.000 1.877 159 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 159 A C 2.614 180.142 177.584 -0.093 0.000 1.186 159 A CA 1.626 53.616 52.037 -0.078 0.000 0.620 159 A CB -1.066 17.915 19.000 -0.032 0.000 0.822 159 A HN 0.357 nan 8.150 nan 0.000 0.443 160 V N -1.677 118.214 119.914 -0.039 0.000 2.307 160 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 160 V C 2.287 178.346 176.094 -0.057 0.000 1.045 160 V CA 2.066 64.340 62.300 -0.044 0.000 1.024 160 V CB -0.866 30.942 31.823 -0.025 0.000 0.651 160 V HN 0.551 nan 8.190 nan 0.000 0.449 161 F N 0.961 120.836 119.950 -0.125 0.000 2.146 161 F HA -0.163 4.363 4.527 -0.000 0.000 0.298 161 F C 2.562 178.256 175.800 -0.176 0.000 1.096 161 F CA 2.078 60.007 58.000 -0.120 0.000 1.275 161 F CB -0.578 38.343 39.000 -0.131 0.000 1.008 161 F HN 0.084 nan 8.300 nan 0.000 0.480 162 T N -0.311 114.198 114.554 -0.075 0.000 2.684 162 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 162 T C 2.010 176.340 174.700 -0.617 0.000 1.036 162 T CA 1.749 63.617 62.100 -0.388 0.000 1.148 162 T CB -0.289 68.228 68.868 -0.584 0.000 0.863 162 T HN 0.014 nan 8.240 nan 0.000 0.436 163 R N 1.228 121.455 120.500 -0.456 0.000 2.081 163 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 163 R C 2.444 178.721 176.300 -0.039 0.000 1.131 163 R CA 1.482 57.432 56.100 -0.249 0.000 0.960 163 R CB -0.684 29.553 30.300 -0.105 0.000 0.856 163 R HN 0.291 nan 8.270 nan 0.000 0.436 164 Q N 0.281 120.047 119.800 -0.057 0.000 2.084 164 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 164 Q C 2.280 178.310 176.000 0.050 0.000 0.978 164 Q CA 1.578 57.380 55.803 -0.001 0.000 0.844 164 Q CB -0.307 28.397 28.738 -0.055 0.000 0.898 164 Q HN 0.403 nan 8.270 nan 0.000 0.426 165 L N -1.083 120.182 121.223 0.069 0.000 2.083 165 L HA -0.173 4.166 4.340 -0.000 0.000 0.209 165 L C 2.322 179.379 176.870 0.313 0.000 1.083 165 L CA 0.846 55.814 54.840 0.213 0.000 0.752 165 L CB -0.525 41.730 42.059 0.327 0.000 0.899 165 L HN 0.276 nan 8.230 nan 0.000 0.433 166 W N 0.917 122.283 121.300 0.109 0.000 2.342 166 W HA -0.166 4.494 4.660 -0.000 0.000 0.297 166 W C 2.503 179.008 176.519 -0.022 0.000 1.213 166 W CA 0.887 58.214 57.345 -0.030 0.000 1.251 166 W CB -0.808 28.633 29.460 -0.031 0.000 1.136 166 W HN 0.277 nan 8.180 nan 0.000 0.526 167 E N -1.131 119.216 120.200 0.244 0.000 2.204 167 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 167 E C 2.363 179.010 176.600 0.079 0.000 0.989 167 E CA 1.099 57.580 56.400 0.135 0.000 0.824 167 E CB -0.596 29.169 29.700 0.109 0.000 0.756 167 E HN 0.218 nan 8.360 nan 0.000 0.477 168 G N -0.143 108.703 108.800 0.077 0.000 2.744 168 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.211 168 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.211 168 G C 0.237 175.159 174.900 0.037 0.000 1.143 168 G CA 0.052 45.170 45.100 0.030 0.000 0.788 168 G HN 0.019 nan 8.290 nan 0.000 0.534 169 S N -1.939 113.790 115.700 0.050 0.000 2.570 169 S HA 0.260 4.730 4.470 -0.000 0.000 0.286 169 S C 0.718 175.315 174.600 -0.006 0.000 1.143 169 S CA -0.571 57.644 58.200 0.026 0.000 0.921 169 S CB 1.336 64.559 63.200 0.040 0.000 1.108 169 S HN 0.040 nan 8.310 nan 0.000 0.456 170 T N 2.310 116.850 114.554 -0.022 0.000 2.759 170 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 170 T C 1.901 176.526 174.700 -0.124 0.000 1.042 170 T CA 1.996 64.064 62.100 -0.054 0.000 1.140 170 T CB -0.270 68.578 68.868 -0.033 0.000 0.864 170 T HN 0.839 nan 8.240 nan 0.000 0.455 171 E N 0.406 120.528 120.200 -0.129 0.000 2.333 171 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 171 E C 2.122 178.553 176.600 -0.282 0.000 1.007 171 E CA 0.988 57.265 56.400 -0.206 0.000 0.845 171 E CB -0.808 28.807 29.700 -0.142 0.000 0.766 171 E HN 0.474 nan 8.360 nan 0.000 0.507 172 C N 1.451 120.587 119.300 -0.274 0.000 2.413 172 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 172 C C 2.522 177.016 174.990 -0.828 0.000 1.248 172 C CA 0.569 59.260 59.018 -0.545 0.000 1.742 172 C CB -1.124 26.429 27.740 -0.312 0.000 2.017 172 C HN 0.579 nan 8.230 nan 0.000 0.481 173 L N 1.096 121.892 121.223 -0.712 0.000 2.081 173 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 173 L C 2.311 178.823 176.870 -0.597 0.000 1.080 173 L CA 2.172 56.393 54.840 -1.031 0.000 0.754 173 L CB -0.850 40.609 42.059 -1.001 0.000 0.893 173 L HN 0.258 nan 8.230 nan 0.000 0.433 174 V N -0.781 118.857 119.914 -0.459 0.000 2.488 174 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 174 V C 2.657 178.613 176.094 -0.230 0.000 1.046 174 V CA 1.153 63.246 62.300 -0.344 0.000 1.053 174 V CB -0.115 31.396 31.823 -0.519 0.000 0.679 174 V HN 0.268 nan 8.190 nan 0.000 0.458 175 V N 0.091 119.861 119.914 -0.239 0.000 2.453 175 V HA -0.056 4.064 4.120 -0.000 0.000 0.247 175 V C 1.093 177.267 176.094 0.133 0.000 1.048 175 V CA 1.551 63.823 62.300 -0.047 0.000 1.049 175 V CB -0.525 31.315 31.823 0.029 0.000 0.672 175 V HN 0.723 nan 8.190 nan 0.000 0.457 176 F N -1.148 118.859 119.950 0.095 0.000 2.584 176 F HA 0.544 5.071 4.527 -0.000 0.000 0.328 176 F C -1.978 174.004 175.800 0.304 0.000 1.407 176 F CA -2.661 55.445 58.000 0.178 0.000 1.145 176 F CB 0.108 39.218 39.000 0.183 0.000 1.440 176 F HN -0.061 nan 8.300 nan 0.000 0.580 177 P HA -0.139 nan 4.420 nan 0.000 0.220 177 P C 0.482 178.027 177.300 0.409 0.000 1.148 177 P CA 1.311 64.514 63.100 0.172 0.000 0.803 177 P CB 0.392 32.104 31.700 0.020 0.000 0.782 178 D N -0.358 120.260 120.400 0.363 0.000 2.363 178 D HA 0.111 4.750 4.640 -0.000 0.000 0.220 178 D C 1.485 178.080 176.300 0.492 0.000 0.994 178 D CA 1.108 55.314 54.000 0.343 0.000 0.890 178 D CB -0.020 40.904 40.800 0.207 0.000 0.906 178 D HN 0.204 nan 8.370 nan 0.000 0.530 179 G N 0.300 109.439 108.800 0.564 0.000 2.660 179 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 179 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 179 G C -0.764 174.218 174.900 0.137 0.000 1.345 179 G CA -0.253 45.072 45.100 0.376 0.000 0.877 179 G HN 0.380 nan 8.290 nan 0.000 0.549 180 V N 1.108 120.921 119.914 -0.167 0.000 2.407 180 V HA 0.766 4.886 4.120 -0.000 0.000 0.291 180 V C 0.890 176.646 176.094 -0.564 0.000 1.018 180 V CA 0.732 62.825 62.300 -0.344 0.000 0.842 180 V CB 1.018 32.646 31.823 -0.326 0.000 0.996 180 V HN 2.154 nan 8.190 nan 0.000 0.426 181 G N 7.355 115.723 108.800 -0.720 0.000 2.403 181 G HA2 0.541 4.501 3.960 -0.000 0.000 0.259 181 G HA3 0.541 4.501 3.960 -0.000 0.000 0.259 181 G C -0.587 174.100 174.900 -0.355 0.000 1.244 181 G CA -0.437 44.281 45.100 -0.637 0.000 0.849 181 G HN 0.633 nan 8.290 nan 0.000 0.532 182 I N 2.713 123.110 120.570 -0.288 0.000 2.389 182 I HA 0.319 4.488 4.170 -0.000 0.000 0.288 182 I C 0.265 176.275 176.117 -0.179 0.000 0.999 182 I CA -0.698 60.440 61.300 -0.269 0.000 1.129 182 I CB 1.209 39.024 38.000 -0.308 0.000 1.288 182 I HN 0.250 nan 8.210 nan 0.000 0.444 183 L N 7.226 128.355 121.223 -0.156 0.000 2.439 183 L HA 0.449 4.788 4.340 -0.000 0.000 0.259 183 L C -1.799 174.971 176.870 -0.166 0.000 1.129 183 L CA -1.539 53.211 54.840 -0.149 0.000 0.803 183 L CB 0.743 42.698 42.059 -0.173 0.000 1.161 183 L HN 0.367 nan 8.230 nan 0.000 0.462 184 P HA -0.095 nan 4.420 nan 0.000 0.273 184 P C -0.973 176.258 177.300 -0.115 0.000 1.250 184 P CA -0.514 62.531 63.100 -0.092 0.000 0.793 184 P CB 0.392 32.067 31.700 -0.042 0.000 1.011 185 W N 2.202 123.386 121.300 -0.193 0.000 2.223 185 W HA 0.227 4.887 4.660 -0.000 0.000 0.334 185 W C -0.463 175.955 176.519 -0.168 0.000 1.334 185 W CA 0.612 57.861 57.345 -0.160 0.000 1.246 185 W CB 0.095 29.573 29.460 0.030 0.000 1.184 185 W HN 0.215 nan 8.180 nan 0.000 0.563 186 M N 5.038 123.974 119.600 -1.107 0.000 2.575 186 M HA 0.230 4.710 4.480 -0.000 0.000 0.284 186 M C -0.824 174.530 176.300 -1.577 0.000 1.253 186 M CA -1.258 53.422 55.300 -1.033 0.000 0.861 186 M CB 1.842 34.012 32.600 -0.716 0.000 1.733 186 M HN -0.061 nan 8.290 nan 0.000 0.462 187 V N 3.406 122.752 119.914 -0.947 0.000 2.485 187 V HA 0.132 4.252 4.120 -0.000 0.000 0.287 187 V C -2.044 173.749 176.094 -0.500 0.000 1.022 187 V CA -0.896 61.038 62.300 -0.610 0.000 1.067 187 V CB -0.190 31.516 31.823 -0.194 0.000 0.967 187 V HN 0.573 nan 8.190 nan 0.000 0.479 188 P HA 0.222 nan 4.420 nan 0.000 0.270 188 P C 0.861 178.105 177.300 -0.092 0.000 1.223 188 P CA 0.782 63.762 63.100 -0.200 0.000 0.785 188 P CB 0.566 32.317 31.700 0.085 0.000 0.923 189 G N -0.256 108.530 108.800 -0.023 0.000 2.160 189 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.251 189 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.251 189 G C 0.211 175.093 174.900 -0.030 0.000 1.008 189 G CA 0.500 45.612 45.100 0.019 0.000 0.724 189 G HN 0.884 nan 8.290 nan 0.000 0.514 190 T N -3.247 111.253 114.554 -0.089 0.000 2.952 190 T HA 0.615 4.965 4.350 -0.000 0.000 0.286 190 T C 0.971 175.619 174.700 -0.088 0.000 1.024 190 T CA 0.101 62.146 62.100 -0.092 0.000 1.029 190 T CB 1.888 70.675 68.868 -0.134 0.000 1.094 190 T HN -0.105 nan 8.240 nan 0.000 0.515 191 D N 0.995 121.354 120.400 -0.068 0.000 2.104 191 D HA -0.137 4.502 4.640 -0.000 0.000 0.194 191 D C 2.337 178.585 176.300 -0.086 0.000 0.994 191 D CA 1.752 55.717 54.000 -0.058 0.000 0.830 191 D CB -0.676 40.099 40.800 -0.042 0.000 0.959 191 D HN 0.741 nan 8.370 nan 0.000 0.452 192 A N 1.235 123.989 122.820 -0.110 0.000 1.865 192 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 192 A C 2.360 179.827 177.584 -0.195 0.000 1.191 192 A CA 1.059 53.014 52.037 -0.136 0.000 0.623 192 A CB -0.859 18.057 19.000 -0.140 0.000 0.826 192 A HN 0.257 nan 8.150 nan 0.000 0.444 193 I N -0.681 119.723 120.570 -0.276 0.000 2.394 193 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 193 I C 2.362 178.320 176.117 -0.265 0.000 1.136 193 I CA 1.181 62.232 61.300 -0.415 0.000 1.425 193 I CB -0.350 37.222 38.000 -0.713 0.000 1.079 193 I HN 0.369 nan 8.210 nan 0.000 0.425 194 G N -0.342 108.361 108.800 -0.162 0.000 2.421 194 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 194 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 194 G C 1.531 176.369 174.900 -0.103 0.000 1.171 194 G CA 0.738 45.778 45.100 -0.100 0.000 0.775 194 G HN 0.440 nan 8.290 nan 0.000 0.543 195 Q N -0.086 119.660 119.800 -0.089 0.000 2.123 195 Q HA 0.076 4.416 4.340 -0.000 0.000 0.199 195 Q C 2.865 178.813 176.000 -0.087 0.000 0.966 195 Q CA 1.139 56.900 55.803 -0.070 0.000 0.845 195 Q CB -0.240 28.467 28.738 -0.052 0.000 0.907 195 Q HN 0.418 nan 8.270 nan 0.000 0.439 196 A N -0.009 122.740 122.820 -0.118 0.000 1.908 196 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 196 A C 2.179 179.699 177.584 -0.107 0.000 1.181 196 A CA 1.985 53.951 52.037 -0.120 0.000 0.627 196 A CB -0.953 17.946 19.000 -0.168 0.000 0.818 196 A HN 0.449 nan 8.150 nan 0.000 0.445 197 T N 0.287 114.765 114.554 -0.126 0.000 2.708 197 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 197 T C 2.223 176.843 174.700 -0.133 0.000 1.037 197 T CA 1.607 63.622 62.100 -0.141 0.000 1.146 197 T CB -0.462 68.230 68.868 -0.293 0.000 0.865 197 T HN 0.608 nan 8.240 nan 0.000 0.435 198 A N 1.368 124.120 122.820 -0.113 0.000 1.933 198 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 198 A C 2.307 179.865 177.584 -0.044 0.000 1.175 198 A CA 1.359 53.354 52.037 -0.070 0.000 0.628 198 A CB -0.578 18.398 19.000 -0.040 0.000 0.814 198 A HN 0.533 nan 8.150 nan 0.000 0.444 199 Q N -0.766 119.008 119.800 -0.043 0.000 2.079 199 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 199 Q C 1.862 177.853 176.000 -0.015 0.000 0.974 199 Q CA 1.232 57.018 55.803 -0.029 0.000 0.840 199 Q CB -0.171 28.548 28.738 -0.031 0.000 0.898 199 Q HN 0.589 nan 8.270 nan 0.000 0.430 200 E N 0.366 120.562 120.200 -0.006 0.000 2.153 200 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 200 E C 1.847 178.489 176.600 0.071 0.000 0.988 200 E CA 0.824 57.262 56.400 0.062 0.000 0.811 200 E CB -0.045 29.679 29.700 0.040 0.000 0.746 200 E HN 0.362 nan 8.360 nan 0.000 0.466 201 M N 0.545 120.147 119.600 0.004 0.000 2.460 201 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 201 M C 1.851 178.138 176.300 -0.021 0.000 1.071 201 M CA 1.040 56.336 55.300 -0.006 0.000 1.096 201 M CB -0.603 31.976 32.600 -0.035 0.000 1.408 201 M HN 0.127 nan 8.290 nan 0.000 0.463 202 Q N 0.080 119.859 119.800 -0.034 0.000 2.170 202 Q HA -0.141 4.198 4.340 -0.000 0.000 0.203 202 Q C 1.416 177.357 176.000 -0.099 0.000 0.976 202 Q CA 1.131 56.905 55.803 -0.048 0.000 0.858 202 Q CB 0.062 28.776 28.738 -0.040 0.000 0.907 202 Q HN 0.525 nan 8.270 nan 0.000 0.433 203 K N -0.990 119.293 120.400 -0.195 0.000 2.412 203 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 203 K C -0.450 175.761 176.600 -0.647 0.000 1.102 203 K CA 0.131 56.157 56.287 -0.435 0.000 1.027 203 K CB 0.868 33.000 32.500 -0.614 0.000 0.931 203 K HN 0.188 nan 8.250 nan 0.000 0.557 204 H N -1.818 117.258 119.070 0.010 0.000 3.012 204 H HA 0.220 4.775 4.556 -0.000 0.000 0.367 204 H C -0.071 175.257 175.328 -0.000 0.000 1.211 204 H CA -0.654 55.403 56.048 0.015 0.000 1.139 204 H CB 2.133 31.887 29.762 -0.014 0.000 1.838 204 H HN -0.198 nan 8.280 nan 0.000 0.550 205 S N 0.918 116.699 115.700 0.136 0.000 2.524 205 S HA 0.185 4.655 4.470 -0.000 0.000 0.216 205 S C 0.255 174.855 174.600 0.000 0.000 0.987 205 S CA 0.104 58.341 58.200 0.062 0.000 0.909 205 S CB 0.205 63.453 63.200 0.079 0.000 0.781 205 S HN 0.286 nan 8.310 nan 0.000 0.521 206 L N 1.460 122.664 121.223 -0.031 0.000 2.362 206 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 206 L C -1.190 175.588 176.870 -0.154 0.000 1.002 206 L CA -0.658 54.093 54.840 -0.149 0.000 0.818 206 L CB 2.205 44.078 42.059 -0.310 0.000 1.298 206 L HN -0.129 nan 8.230 nan 0.000 0.420 207 V N 3.931 123.742 119.914 -0.171 0.000 2.686 207 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 207 V C -0.361 175.603 176.094 -0.216 0.000 1.065 207 V CA -0.484 61.708 62.300 -0.180 0.000 0.894 207 V CB 2.237 33.980 31.823 -0.133 0.000 1.004 207 V HN 0.511 nan 8.190 nan 0.000 0.424 208 L N 3.462 124.541 121.223 -0.240 0.000 2.309 208 L HA 0.504 4.844 4.340 -0.000 0.000 0.282 208 L C -1.101 175.760 176.870 -0.016 0.000 1.036 208 L CA -0.309 54.386 54.840 -0.242 0.000 0.806 208 L CB 1.559 43.334 42.059 -0.473 0.000 1.220 208 L HN 0.589 nan 8.230 nan 0.000 0.429 209 W N 4.123 125.263 121.300 -0.266 0.000 2.288 209 W HA 0.386 5.046 4.660 -0.000 0.000 0.325 209 W C -2.138 174.223 176.519 -0.264 0.000 1.019 209 W CA -3.127 54.050 57.345 -0.280 0.000 1.403 209 W CB 0.156 29.430 29.460 -0.310 0.000 1.226 209 W HN 0.170 nan 8.180 nan 0.000 0.391 210 P HA -0.048 nan 4.420 nan 0.000 0.265 210 P C -0.079 176.980 177.300 -0.401 0.000 1.187 210 P CA 0.544 63.279 63.100 -0.609 0.000 0.766 210 P CB 0.136 31.193 31.700 -1.073 0.000 0.820 211 F N -1.532 118.389 119.950 -0.048 0.000 3.034 211 F HA -0.303 4.224 4.527 -0.000 0.000 0.286 211 F C 1.019 176.970 175.800 0.251 0.000 0.804 211 F CA 0.955 58.953 58.000 -0.005 0.000 1.161 211 F CB -2.241 36.742 39.000 -0.028 0.000 1.317 211 F HN 0.623 nan 8.300 nan 0.000 0.453 212 H N -1.735 117.451 119.070 0.194 0.000 1.762 212 H HA 0.537 5.093 4.556 -0.000 0.000 0.147 212 H C 1.197 176.550 175.328 0.041 0.000 1.063 212 H CA 0.385 56.516 56.048 0.138 0.000 1.081 212 H CB 1.177 31.103 29.762 0.275 0.000 0.814 212 H HN 0.251 nan 8.280 nan 0.000 0.296 213 G N 0.851 109.805 108.800 0.257 0.000 2.399 213 G HA2 0.343 4.303 3.960 -0.000 0.000 0.256 213 G HA3 0.343 4.303 3.960 -0.000 0.000 0.256 213 G C -1.984 172.857 174.900 -0.097 0.000 1.236 213 G CA 0.065 45.209 45.100 0.074 0.000 0.914 213 G HN 0.430 nan 8.290 nan 0.000 0.482 214 V N -0.557 119.223 119.914 -0.223 0.000 3.007 214 V HA 0.884 5.004 4.120 -0.000 0.000 0.311 214 V C -1.670 174.224 176.094 -0.334 0.000 1.120 214 V CA -0.962 61.162 62.300 -0.294 0.000 0.980 214 V CB 1.913 33.524 31.823 -0.353 0.000 1.033 214 V HN 0.718 nan 8.190 nan 0.000 0.429 215 F N 2.811 122.478 119.950 -0.471 0.000 2.520 215 F HA 0.886 5.413 4.527 -0.000 0.000 0.322 215 F C 0.643 176.258 175.800 -0.308 0.000 1.103 215 F CA -0.076 57.673 58.000 -0.417 0.000 0.926 215 F CB 2.458 41.136 39.000 -0.537 0.000 1.154 215 F HN 0.685 nan 8.300 nan 0.000 0.453 216 G N 0.638 109.367 108.800 -0.117 0.000 2.563 216 G HA2 0.547 4.507 3.960 -0.000 0.000 0.302 216 G HA3 0.547 4.507 3.960 -0.000 0.000 0.302 216 G C -1.736 173.139 174.900 -0.042 0.000 1.301 216 G CA -0.762 44.284 45.100 -0.090 0.000 0.965 216 G HN 0.610 nan 8.290 nan 0.000 0.480 217 S N -0.878 114.811 115.700 -0.018 0.000 2.542 217 S HA 0.928 5.398 4.470 -0.000 0.000 0.293 217 S C 0.025 174.648 174.600 0.038 0.000 1.089 217 S CA 0.184 58.383 58.200 -0.002 0.000 0.961 217 S CB 1.678 64.867 63.200 -0.018 0.000 1.062 217 S HN 1.779 nan 8.310 nan 0.000 0.483 218 G N 2.280 111.118 108.800 0.063 0.000 2.559 218 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 218 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 218 G C -2.861 172.098 174.900 0.098 0.000 1.424 218 G CA -0.834 44.315 45.100 0.082 0.000 0.786 218 G HN 0.407 nan 8.290 nan 0.000 0.485 219 P HA 0.089 nan 4.420 nan 0.000 0.222 219 P C 0.822 178.184 177.300 0.103 0.000 1.153 219 P CA 1.343 64.495 63.100 0.087 0.000 0.798 219 P CB 0.287 32.024 31.700 0.061 0.000 0.796 220 T N -4.678 109.945 114.554 0.114 0.000 2.865 220 T HA 0.429 4.779 4.350 -0.000 0.000 0.294 220 T C 1.078 175.878 174.700 0.167 0.000 1.119 220 T CA -0.834 61.346 62.100 0.134 0.000 1.007 220 T CB 0.973 69.894 68.868 0.089 0.000 1.225 220 T HN -0.223 nan 8.240 nan 0.000 0.515 221 L N 0.320 121.661 121.223 0.196 0.000 2.012 221 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 221 L C 2.374 179.368 176.870 0.207 0.000 1.073 221 L CA 1.672 56.637 54.840 0.208 0.000 0.748 221 L CB -0.535 41.645 42.059 0.202 0.000 0.891 221 L HN 0.713 nan 8.230 nan 0.000 0.431 222 D N -0.363 120.129 120.400 0.154 0.000 2.117 222 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 222 D C 2.164 178.576 176.300 0.187 0.000 0.987 222 D CA 1.104 55.191 54.000 0.144 0.000 0.829 222 D CB 0.021 40.868 40.800 0.077 0.000 0.961 222 D HN 0.189 nan 8.370 nan 0.000 0.460 223 E N -0.457 119.832 120.200 0.149 0.000 2.208 223 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 223 E C 1.888 178.580 176.600 0.153 0.000 0.988 223 E CA 0.871 57.353 56.400 0.137 0.000 0.828 223 E CB -0.056 29.704 29.700 0.101 0.000 0.763 223 E HN 0.169 nan 8.360 nan 0.000 0.478 224 T N -0.259 114.397 114.554 0.169 0.000 2.851 224 T HA -0.049 4.300 4.350 -0.000 0.000 0.262 224 T C 1.547 176.348 174.700 0.169 0.000 1.043 224 T CA 0.801 62.987 62.100 0.144 0.000 1.140 224 T CB -0.460 68.492 68.868 0.140 0.000 0.872 224 T HN 0.199 nan 8.240 nan 0.000 0.446 225 F N 2.166 122.184 119.950 0.113 0.000 2.095 225 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 225 F C 2.456 178.353 175.800 0.161 0.000 1.104 225 F CA 1.519 59.614 58.000 0.157 0.000 1.232 225 F CB -0.630 38.468 39.000 0.165 0.000 0.987 225 F HN 0.202 nan 8.300 nan 0.000 0.475 226 G N 0.293 109.344 108.800 0.418 0.000 2.422 226 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 226 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 226 G C 1.525 176.528 174.900 0.171 0.000 1.146 226 G CA 0.941 46.219 45.100 0.297 0.000 0.769 226 G HN 0.429 nan 8.290 nan 0.000 0.547 227 L N 0.757 122.057 121.223 0.128 0.000 1.994 227 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 227 L C 2.676 179.540 176.870 -0.010 0.000 1.071 227 L CA 1.527 56.423 54.840 0.093 0.000 0.745 227 L CB -0.485 41.615 42.059 0.069 0.000 0.892 227 L HN 0.260 nan 8.230 nan 0.000 0.431 228 I N -0.381 120.120 120.570 -0.116 0.000 2.226 228 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 228 I C 2.208 178.166 176.117 -0.265 0.000 1.100 228 I CA 1.571 62.698 61.300 -0.289 0.000 1.374 228 I CB -0.517 37.221 38.000 -0.438 0.000 1.057 228 I HN 0.351 nan 8.210 nan 0.000 0.413 229 D N 0.509 120.845 120.400 -0.107 0.000 2.149 229 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 229 D C 2.113 178.488 176.300 0.126 0.000 0.990 229 D CA 1.506 55.585 54.000 0.131 0.000 0.839 229 D CB 0.028 41.006 40.800 0.296 0.000 0.948 229 D HN 0.200 nan 8.370 nan 0.000 0.460 230 T N -0.342 114.288 114.554 0.128 0.000 2.737 230 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 230 T C 1.940 176.767 174.700 0.212 0.000 1.038 230 T CA 1.658 63.870 62.100 0.187 0.000 1.144 230 T CB -0.484 68.536 68.868 0.253 0.000 0.866 230 T HN 0.232 nan 8.240 nan 0.000 0.434 231 A N 1.394 124.292 122.820 0.131 0.000 1.933 231 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 231 A C 2.195 179.780 177.584 0.002 0.000 1.175 231 A CA 1.998 54.053 52.037 0.029 0.000 0.628 231 A CB -0.555 18.240 19.000 -0.342 0.000 0.814 231 A HN 0.483 nan 8.150 nan 0.000 0.444 232 E N 0.205 120.361 120.200 -0.074 0.000 2.152 232 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 232 E C 1.897 178.529 176.600 0.053 0.000 0.983 232 E CA 1.642 57.998 56.400 -0.073 0.000 0.818 232 E CB -0.147 29.410 29.700 -0.238 0.000 0.758 232 E HN 0.442 nan 8.360 nan 0.000 0.467 233 K N 0.082 120.541 120.400 0.098 0.000 2.057 233 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 233 K C 2.223 178.870 176.600 0.078 0.000 1.050 233 K CA 1.698 58.047 56.287 0.105 0.000 0.935 233 K CB -0.964 31.606 32.500 0.116 0.000 0.715 233 K HN 0.094 nan 8.250 nan 0.000 0.439 234 S N -0.413 115.345 115.700 0.097 0.000 2.370 234 S HA -0.117 4.352 4.470 -0.000 0.000 0.226 234 S C 1.973 176.598 174.600 0.041 0.000 1.033 234 S CA 1.434 59.687 58.200 0.088 0.000 1.011 234 S CB -0.629 62.672 63.200 0.170 0.000 0.852 234 S HN 0.467 nan 8.310 nan 0.000 0.457 235 A N 0.887 123.739 122.820 0.052 0.000 1.902 235 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 235 A C 2.173 179.759 177.584 0.003 0.000 1.181 235 A CA 1.902 53.958 52.037 0.032 0.000 0.623 235 A CB -0.997 18.038 19.000 0.059 0.000 0.818 235 A HN 0.746 nan 8.150 nan 0.000 0.443 236 Q N -0.235 119.580 119.800 0.025 0.000 2.096 236 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 236 Q C 1.985 177.973 176.000 -0.020 0.000 0.982 236 Q CA 2.133 57.949 55.803 0.022 0.000 0.850 236 Q CB -0.246 28.524 28.738 0.054 0.000 0.901 236 Q HN 0.421 nan 8.270 nan 0.000 0.422 237 V N 1.098 120.995 119.914 -0.029 0.000 2.295 237 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 237 V C 2.380 178.380 176.094 -0.156 0.000 1.049 237 V CA 1.669 63.932 62.300 -0.062 0.000 1.024 237 V CB -0.551 31.249 31.823 -0.038 0.000 0.648 237 V HN 0.403 nan 8.190 nan 0.000 0.447 238 L N -0.481 120.604 121.223 -0.230 0.000 2.046 238 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 238 L C 2.481 178.978 176.870 -0.623 0.000 1.077 238 L CA 1.143 55.648 54.840 -0.557 0.000 0.747 238 L CB -0.673 41.058 42.059 -0.546 0.000 0.896 238 L HN 0.202 nan 8.230 nan 0.000 0.432 239 V N -0.054 119.714 119.914 -0.244 0.000 2.407 239 V HA -0.304 3.815 4.120 -0.000 0.000 0.248 239 V C 2.483 178.547 176.094 -0.051 0.000 1.055 239 V CA 1.779 64.039 62.300 -0.067 0.000 1.049 239 V CB -0.528 31.307 31.823 0.020 0.000 0.662 239 V HN 0.430 nan 8.190 nan 0.000 0.455 240 K N -0.351 120.005 120.400 -0.073 0.000 2.002 240 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 240 K C 2.087 178.660 176.600 -0.045 0.000 1.048 240 K CA 1.483 57.746 56.287 -0.040 0.000 0.930 240 K CB -0.462 32.018 32.500 -0.034 0.000 0.714 240 K HN 0.314 nan 8.250 nan 0.000 0.438 241 V N 0.880 120.724 119.914 -0.117 0.000 2.287 241 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 241 V C 2.023 178.139 176.094 0.038 0.000 1.053 241 V CA 1.734 63.984 62.300 -0.082 0.000 1.027 241 V CB -0.669 31.059 31.823 -0.159 0.000 0.646 241 V HN 0.325 nan 8.190 nan 0.000 0.447 242 Y N 0.164 120.465 120.300 0.002 0.000 2.224 242 Y HA -0.213 4.337 4.550 -0.000 0.000 0.289 242 Y C 2.843 178.745 175.900 0.003 0.000 1.146 242 Y CA 0.934 59.033 58.100 -0.001 0.000 1.182 242 Y CB -0.311 38.146 38.460 -0.005 0.000 0.983 242 Y HN 0.207 nan 8.280 nan 0.000 0.524 243 S N 0.085 115.874 115.700 0.149 0.000 2.419 243 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 243 S C 1.526 176.162 174.600 0.059 0.000 1.016 243 S CA 1.063 59.313 58.200 0.085 0.000 0.974 243 S CB -0.242 62.991 63.200 0.055 0.000 0.786 243 S HN 0.420 nan 8.310 nan 0.000 0.492 244 M N 0.371 120.005 119.600 0.057 0.000 2.505 244 M HA 0.204 4.684 4.480 -0.000 0.000 0.230 244 M C 1.357 177.686 176.300 0.048 0.000 1.153 244 M CA 0.282 55.607 55.300 0.041 0.000 0.997 244 M CB 0.349 32.966 32.600 0.028 0.000 1.606 244 M HN 0.460 nan 8.290 nan 0.000 0.481 245 G N 0.249 109.089 108.800 0.066 0.000 2.179 245 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.220 245 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.220 245 G C 0.374 175.319 174.900 0.074 0.000 0.990 245 G CA -0.241 44.894 45.100 0.057 0.000 0.646 245 G HN 0.912 nan 8.290 nan 0.000 0.517 246 G N -1.057 107.817 108.800 0.125 0.000 2.603 246 G HA2 0.238 4.198 3.960 -0.000 0.000 0.686 246 G HA3 0.238 4.198 3.960 -0.000 0.000 0.686 246 G C -0.101 174.869 174.900 0.116 0.000 1.286 246 G CA -0.101 45.100 45.100 0.169 0.000 0.871 246 G HN 1.083 nan 8.290 nan 0.000 0.568 247 M N 0.947 120.622 119.600 0.125 0.000 2.217 247 M HA 0.249 4.729 4.480 -0.000 0.000 0.352 247 M C 1.637 177.969 176.300 0.053 0.000 1.376 247 M CA 0.149 55.496 55.300 0.079 0.000 1.107 247 M CB 1.213 33.864 32.600 0.086 0.000 1.723 247 M HN 0.687 nan 8.290 nan 0.000 0.461 248 K N 2.584 123.007 120.400 0.039 0.000 2.211 248 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 248 K C 0.270 176.887 176.600 0.027 0.000 1.052 248 K CA 0.915 57.220 56.287 0.030 0.000 0.973 248 K CB 0.598 33.112 32.500 0.024 0.000 0.766 248 K HN 0.768 nan 8.250 nan 0.000 0.466 249 Q N -0.612 119.205 119.800 0.028 0.000 2.511 249 Q HA 0.335 4.675 4.340 -0.000 0.000 0.289 249 Q C -1.125 174.894 176.000 0.031 0.000 1.021 249 Q CA -0.810 55.010 55.803 0.028 0.000 0.785 249 Q CB 1.989 30.741 28.738 0.022 0.000 1.472 249 Q HN -0.010 nan 8.270 nan 0.000 0.411 250 T N -0.651 113.923 114.554 0.033 0.000 2.711 250 T HA 0.518 4.868 4.350 -0.000 0.000 0.302 250 T C -1.006 173.717 174.700 0.039 0.000 1.373 250 T CA -0.735 61.388 62.100 0.038 0.000 1.000 250 T CB 1.059 69.957 68.868 0.050 0.000 1.483 250 T HN 0.543 nan 8.240 nan 0.000 0.499 251 I N 3.467 124.064 120.570 0.045 0.000 2.598 251 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 251 I C 1.163 177.314 176.117 0.056 0.000 1.140 251 I CA -0.195 61.132 61.300 0.045 0.000 1.420 251 I CB 0.844 38.873 38.000 0.048 0.000 1.387 251 I HN 0.647 nan 8.210 nan 0.000 0.553 252 S N 6.432 122.159 115.700 0.044 0.000 2.652 252 S HA 0.292 4.762 4.470 -0.000 0.000 0.270 252 S C 1.110 175.743 174.600 0.054 0.000 1.243 252 S CA -0.719 57.509 58.200 0.047 0.000 0.999 252 S CB 1.791 65.011 63.200 0.033 0.000 0.973 252 S HN 0.734 nan 8.310 nan 0.000 0.544 253 R N 0.511 121.047 120.500 0.060 0.000 2.091 253 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 253 R C 2.159 178.483 176.300 0.039 0.000 1.136 253 R CA 1.964 58.103 56.100 0.066 0.000 0.959 253 R CB -0.521 29.819 30.300 0.067 0.000 0.856 253 R HN 0.930 nan 8.270 nan 0.000 0.437 254 E N 0.073 120.290 120.200 0.029 0.000 2.110 254 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 254 E C 1.729 178.333 176.600 0.007 0.000 0.988 254 E CA 1.564 57.973 56.400 0.016 0.000 0.804 254 E CB 0.126 29.835 29.700 0.014 0.000 0.745 254 E HN 0.464 nan 8.360 nan 0.000 0.458 255 E N 0.145 120.351 120.200 0.010 0.000 2.072 255 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 255 E C 2.219 178.809 176.600 -0.016 0.000 0.985 255 E CA 0.734 57.135 56.400 0.001 0.000 0.801 255 E CB -0.002 29.703 29.700 0.009 0.000 0.750 255 E HN 0.263 nan 8.360 nan 0.000 0.452 256 L N 0.738 121.949 121.223 -0.019 0.000 2.046 256 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 256 L C 2.423 179.237 176.870 -0.093 0.000 1.077 256 L CA 0.974 55.767 54.840 -0.079 0.000 0.747 256 L CB -0.366 41.663 42.059 -0.050 0.000 0.896 256 L HN 0.175 nan 8.230 nan 0.000 0.432 257 I N -0.183 120.362 120.570 -0.042 0.000 2.179 257 I HA -0.302 3.867 4.170 -0.000 0.000 0.242 257 I C 2.805 178.900 176.117 -0.037 0.000 1.088 257 I CA 1.252 62.530 61.300 -0.036 0.000 1.357 257 I CB -0.454 37.541 38.000 -0.009 0.000 1.051 257 I HN 0.213 nan 8.210 nan 0.000 0.409 258 A N 0.564 123.368 122.820 -0.027 0.000 1.902 258 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 258 A C 2.244 179.814 177.584 -0.024 0.000 1.181 258 A CA 1.512 53.532 52.037 -0.027 0.000 0.623 258 A CB -0.795 18.193 19.000 -0.020 0.000 0.818 258 A HN 0.379 nan 8.150 nan 0.000 0.443 259 L N 0.136 121.353 121.223 -0.009 0.000 2.017 259 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 259 L C 2.430 179.347 176.870 0.080 0.000 1.073 259 L CA 2.400 57.273 54.840 0.055 0.000 0.745 259 L CB -1.101 40.955 42.059 -0.005 0.000 0.894 259 L HN 0.307 nan 8.230 nan 0.000 0.432 260 G N -1.003 107.778 108.800 -0.032 0.000 2.418 260 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 260 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 260 G C 1.701 176.596 174.900 -0.007 0.000 1.158 260 G CA 0.868 45.944 45.100 -0.040 0.000 0.771 260 G HN 0.407 nan 8.290 nan 0.000 0.545 261 K N -0.080 120.302 120.400 -0.030 0.000 2.026 261 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 261 K C 2.569 179.118 176.600 -0.085 0.000 1.048 261 K CA 1.243 57.503 56.287 -0.045 0.000 0.929 261 K CB -0.122 32.350 32.500 -0.047 0.000 0.713 261 K HN 0.148 nan 8.250 nan 0.000 0.439 262 R N 0.667 121.083 120.500 -0.140 0.000 2.105 262 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 262 R C 1.297 177.310 176.300 -0.478 0.000 1.135 262 R CA 1.647 57.543 56.100 -0.339 0.000 0.967 262 R CB -0.340 29.680 30.300 -0.467 0.000 0.861 262 R HN 0.137 nan 8.270 nan 0.000 0.442 263 F N -0.431 119.484 119.950 -0.058 0.000 2.695 263 F HA 0.357 4.884 4.527 -0.000 0.000 0.303 263 F C 1.135 176.906 175.800 -0.048 0.000 1.091 263 F CA 0.288 58.255 58.000 -0.054 0.000 1.300 263 F CB 0.695 39.653 39.000 -0.070 0.000 1.071 263 F HN 0.266 nan 8.300 nan 0.000 0.578 264 G N 1.945 110.776 108.800 0.051 0.000 2.333 264 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.296 264 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.296 264 G C -0.559 174.362 174.900 0.036 0.000 1.059 264 G CA 0.323 45.439 45.100 0.027 0.000 1.050 264 G HN 0.304 nan 8.290 nan 0.000 0.508 265 V N -0.405 119.524 119.914 0.026 0.000 3.040 265 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 265 V C 0.418 176.509 176.094 -0.005 0.000 1.115 265 V CA 0.066 62.372 62.300 0.010 0.000 0.998 265 V CB 2.438 34.257 31.823 -0.005 0.000 1.042 265 V HN 0.780 nan 8.190 nan 0.000 0.433 266 T N 5.936 120.497 114.554 0.011 0.000 2.762 266 T HA 0.542 4.892 4.350 -0.000 0.000 0.303 266 T C -2.709 172.013 174.700 0.038 0.000 0.977 266 T CA -1.545 60.568 62.100 0.022 0.000 0.961 266 T CB 0.974 69.865 68.868 0.038 0.000 0.944 266 T HN 0.506 nan 8.240 nan 0.000 0.481 267 P HA 0.180 nan 4.420 nan 0.000 0.271 267 P C -0.224 177.244 177.300 0.280 0.000 1.216 267 P CA -0.789 62.340 63.100 0.048 0.000 0.771 267 P CB 0.364 31.953 31.700 -0.184 0.000 0.864 268 L N 3.206 124.722 121.223 0.488 0.000 2.737 268 L HA -0.056 4.284 4.340 -0.000 0.000 0.279 268 L C 1.418 178.473 176.870 0.308 0.000 1.200 268 L CA 0.601 55.660 54.840 0.365 0.000 0.952 268 L CB -0.516 41.754 42.059 0.353 0.000 1.240 268 L HN 0.552 nan 8.230 nan 0.000 0.486 269 A N 3.307 126.239 122.820 0.187 0.000 1.902 269 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 269 A C 2.193 179.853 177.584 0.127 0.000 1.181 269 A CA 1.890 54.014 52.037 0.144 0.000 0.623 269 A CB -0.862 18.195 19.000 0.095 0.000 0.818 269 A HN 0.995 nan 8.150 nan 0.000 0.443 270 S N 0.217 115.978 115.700 0.101 0.000 2.382 270 S HA 0.023 4.493 4.470 -0.000 0.000 0.228 270 S C 2.091 176.719 174.600 0.047 0.000 1.027 270 S CA 1.345 59.583 58.200 0.064 0.000 0.991 270 S CB -0.701 62.527 63.200 0.047 0.000 0.823 270 S HN 0.898 nan 8.310 nan 0.000 0.469 271 A N 1.502 124.338 122.820 0.026 0.000 1.930 271 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 271 A C 2.204 179.857 177.584 0.116 0.000 1.175 271 A CA 1.348 53.340 52.037 -0.074 0.000 0.627 271 A CB -0.797 17.901 19.000 -0.504 0.000 0.815 271 A HN 0.479 nan 8.150 nan 0.000 0.443 272 L N -0.394 120.998 121.223 0.282 0.000 2.141 272 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 272 L C 2.609 179.575 176.870 0.159 0.000 1.094 272 L CA 1.753 56.773 54.840 0.300 0.000 0.763 272 L CB -0.572 41.646 42.059 0.266 0.000 0.908 272 L HN 0.339 nan 8.230 nan 0.000 0.437 273 A N -0.962 121.927 122.820 0.114 0.000 2.067 273 A HA 0.019 4.338 4.320 -0.000 0.000 0.219 273 A C 1.379 178.999 177.584 0.060 0.000 1.158 273 A CA 0.419 52.501 52.037 0.075 0.000 0.661 273 A CB -0.655 18.381 19.000 0.060 0.000 0.801 273 A HN 0.373 nan 8.150 nan 0.000 0.452 274 L N 0.000 121.259 121.223 0.060 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.865 54.840 0.042 0.000 0.813 274 L CB 0.000 42.075 42.059 0.027 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502