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 2cmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWITQEITPY LRKEYTIEAK LLDVRSEHNI LEIFKSKDFG EIAMLNRQLL DATA SEQUENCE FKNFLHIESE LLAHMGGCTK KELKEVLIVD GFDLELAHQL FKYDTHIDFV DATA SEQUENCE QADEKILDSF ISFFPHFHEV KNNKNFTHAK QLLDLDIKKY DLIFCLQEPD DATA SEQUENCE IHRIDGLKRM LKEDGVFISV AKHPLLEHVS MQNALKNMGG VFSVAMPFVA DATA SEQUENCE PLRILSNKGY IYASFKTHPL KDLMTPKIEA LTSVRYYNED IHRAAFALPK DATA SEQUENCE NLQEVFKDNI KS 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 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 W N 3.442 124.700 121.300 -0.071 0.000 3.032 2 W HA 0.910 5.555 4.660 -0.025 0.000 0.341 2 W C -1.751 174.678 176.519 -0.149 0.000 1.202 2 W CA -1.081 56.213 57.345 -0.084 0.000 1.132 2 W CB 0.921 30.365 29.460 -0.028 0.000 1.465 2 W HN 0.742 nan 8.180 nan 0.000 0.576 3 I N -0.032 120.654 120.570 0.193 0.000 2.533 3 I HA 0.608 4.766 4.170 -0.020 0.000 0.290 3 I C -0.573 175.762 176.117 0.363 0.000 1.056 3 I CA -0.529 60.804 61.300 0.055 0.000 1.057 3 I CB 2.262 40.093 38.000 -0.281 0.000 1.240 3 I HN 0.333 nan 8.210 nan 0.000 0.423 4 T N 3.911 118.685 114.554 0.367 0.000 2.928 4 T HA 0.384 4.722 4.350 -0.020 0.000 0.284 4 T C -0.801 174.028 174.700 0.216 0.000 1.008 4 T CA -0.244 62.059 62.100 0.339 0.000 1.057 4 T CB 1.365 70.457 68.868 0.374 0.000 1.018 4 T HN 0.811 nan 8.240 nan 0.000 0.493 5 Q N 2.420 122.345 119.800 0.210 0.000 2.274 5 Q HA 0.277 4.606 4.340 -0.020 0.000 0.268 5 Q C -1.239 174.824 176.000 0.105 0.000 1.015 5 Q CA -0.579 55.317 55.803 0.155 0.000 0.775 5 Q CB 1.778 30.654 28.738 0.230 0.000 1.256 5 Q HN 0.797 nan 8.270 nan 0.000 0.442 6 E N 4.345 124.580 120.200 0.059 0.000 2.283 6 E HA 0.134 4.472 4.350 -0.020 0.000 0.278 6 E C 0.138 176.749 176.600 0.019 0.000 1.027 6 E CA -0.233 56.184 56.400 0.027 0.000 0.843 6 E CB 0.757 30.459 29.700 0.003 0.000 1.062 6 E HN 0.611 nan 8.360 nan 0.000 0.401 7 I N 2.287 122.864 120.570 0.012 0.000 3.194 7 I HA 0.022 4.180 4.170 -0.020 0.000 0.271 7 I C 1.343 177.462 176.117 0.004 0.000 1.150 7 I CA 0.750 62.057 61.300 0.011 0.000 1.440 7 I CB -0.441 37.569 38.000 0.016 0.000 1.276 7 I HN 0.613 nan 8.210 nan 0.000 0.457 8 T N -0.903 113.646 114.554 -0.007 0.000 2.838 8 T HA 0.428 4.766 4.350 -0.020 0.000 0.292 8 T C -2.400 172.230 174.700 -0.115 0.000 1.113 8 T CA -1.448 60.632 62.100 -0.033 0.000 1.008 8 T CB 2.296 71.179 68.868 0.025 0.000 1.259 8 T HN -0.171 nan 8.240 nan 0.000 0.520 9 P HA 0.046 nan 4.420 nan 0.000 0.230 9 P C 0.073 177.004 177.300 -0.615 0.000 1.158 9 P CA 0.812 63.617 63.100 -0.492 0.000 0.769 9 P CB -0.160 31.113 31.700 -0.710 0.000 0.807 10 Y N -0.891 119.414 120.300 0.009 0.000 2.641 10 Y HA 0.435 4.986 4.550 0.001 0.000 0.248 10 Y C 0.501 176.399 175.900 -0.003 0.000 1.170 10 Y CA -0.763 57.338 58.100 0.003 0.000 1.201 10 Y CB 0.532 38.993 38.460 0.003 0.000 1.232 10 Y HN -0.178 nan 8.280 nan 0.000 0.537 11 L N 0.981 122.243 121.223 0.065 0.000 2.528 11 L HA 0.607 4.935 4.340 -0.020 0.000 0.267 11 L C -1.074 175.802 176.870 0.010 0.000 0.961 11 L CA -1.100 53.765 54.840 0.041 0.000 0.866 11 L CB 1.190 43.278 42.059 0.048 0.000 1.248 11 L HN 0.034 nan 8.230 nan 0.000 0.404 12 R N 3.432 123.931 120.500 -0.003 0.000 2.888 12 R HA 0.696 5.024 4.340 -0.020 0.000 0.266 12 R C -1.031 175.252 176.300 -0.028 0.000 1.020 12 R CA -1.094 55.005 56.100 -0.002 0.000 0.963 12 R CB 2.391 32.689 30.300 -0.003 0.000 1.197 12 R HN 0.451 nan 8.270 nan 0.000 0.481 13 K N 1.469 121.868 120.400 -0.001 0.000 2.270 13 K HA 0.280 4.589 4.320 -0.020 0.000 0.255 13 K C -0.973 175.593 176.600 -0.056 0.000 0.936 13 K CA -0.720 55.520 56.287 -0.077 0.000 0.809 13 K CB 1.934 34.411 32.500 -0.037 0.000 1.131 13 K HN 0.424 nan 8.250 nan 0.000 0.427 14 E N 2.956 123.032 120.200 -0.208 0.000 2.191 14 E HA 0.196 4.535 4.350 -0.020 0.000 0.263 14 E C -1.179 175.346 176.600 -0.125 0.000 0.881 14 E CA -0.634 55.702 56.400 -0.107 0.000 0.757 14 E CB 1.348 30.854 29.700 -0.323 0.000 1.147 14 E HN 0.425 nan 8.360 nan 0.000 0.414 15 Y N 0.965 121.331 120.300 0.110 0.000 2.593 15 Y HA 0.157 4.693 4.550 -0.023 0.000 0.331 15 Y C 0.714 176.700 175.900 0.144 0.000 0.986 15 Y CA -0.636 57.548 58.100 0.140 0.000 1.262 15 Y CB 1.008 39.587 38.460 0.197 0.000 1.098 15 Y HN 0.202 nan 8.280 nan 0.000 0.506 16 T N 5.310 120.000 114.554 0.227 0.000 2.946 16 T HA 0.287 4.626 4.350 -0.020 0.000 0.312 16 T C -0.029 174.778 174.700 0.178 0.000 1.066 16 T CA 0.380 62.597 62.100 0.194 0.000 1.138 16 T CB -0.185 68.754 68.868 0.119 0.000 1.014 16 T HN 0.501 nan 8.240 nan 0.000 0.544 17 I N -0.638 120.008 120.570 0.127 0.000 2.865 17 I HA 0.545 4.703 4.170 -0.020 0.000 0.302 17 I C 0.675 176.854 176.117 0.103 0.000 1.140 17 I CA -0.819 60.547 61.300 0.111 0.000 1.021 17 I CB 1.590 39.604 38.000 0.024 0.000 1.233 17 I HN 0.267 nan 8.210 nan 0.000 0.427 18 E N 2.728 123.001 120.200 0.122 0.000 2.072 18 E HA 0.285 4.623 4.350 -0.020 0.000 0.190 18 E C 0.521 177.184 176.600 0.104 0.000 0.982 18 E CA 1.394 57.854 56.400 0.100 0.000 0.803 18 E CB -0.011 29.746 29.700 0.094 0.000 0.755 18 E HN 0.846 nan 8.360 nan 0.000 0.453 19 A N -0.081 122.832 122.820 0.155 0.000 2.522 19 A HA 0.366 4.674 4.320 -0.020 0.000 0.291 19 A C -1.261 176.484 177.584 0.269 0.000 1.039 19 A CA -0.737 51.399 52.037 0.165 0.000 0.643 19 A CB 0.899 19.952 19.000 0.088 0.000 1.310 19 A HN -0.039 nan 8.150 nan 0.000 0.436 20 K N 0.572 121.097 120.400 0.208 0.000 2.234 20 K HA 0.616 4.924 4.320 -0.020 0.000 0.282 20 K C -0.213 176.307 176.600 -0.132 0.000 1.039 20 K CA -0.425 55.859 56.287 -0.006 0.000 0.928 20 K CB 0.529 32.990 32.500 -0.064 0.000 1.039 20 K HN 0.598 nan 8.250 nan 0.000 0.470 21 L N 3.933 125.005 121.223 -0.252 0.000 2.609 21 L HA 0.238 4.566 4.340 -0.020 0.000 0.230 21 L C -0.243 176.485 176.870 -0.238 0.000 1.087 21 L CA -0.116 54.613 54.840 -0.185 0.000 0.874 21 L CB 0.383 42.364 42.059 -0.129 0.000 1.114 21 L HN 0.463 nan 8.230 nan 0.000 0.488 22 L N -0.869 120.143 121.223 -0.352 0.000 2.653 22 L HA 0.493 4.822 4.340 -0.020 0.000 0.257 22 L C -2.148 174.492 176.870 -0.382 0.000 0.969 22 L CA -0.264 54.379 54.840 -0.329 0.000 0.869 22 L CB 2.249 44.102 42.059 -0.342 0.000 1.439 22 L HN -0.161 nan 8.230 nan 0.000 0.414 23 D N 2.976 123.198 120.400 -0.295 0.000 2.337 23 D HA 0.383 5.012 4.640 -0.020 0.000 0.238 23 D C -1.879 174.293 176.300 -0.214 0.000 1.331 23 D CA 0.044 53.886 54.000 -0.264 0.000 0.967 23 D CB 1.489 42.164 40.800 -0.208 0.000 1.382 23 D HN 0.291 nan 8.370 nan 0.000 0.549 24 V N 3.912 123.682 119.914 -0.241 0.000 2.459 24 V HA 0.619 4.728 4.120 -0.020 0.000 0.295 24 V C 0.182 176.176 176.094 -0.167 0.000 1.029 24 V CA -0.580 61.601 62.300 -0.198 0.000 0.874 24 V CB 1.837 33.521 31.823 -0.232 0.000 0.985 24 V HN 0.322 nan 8.190 nan 0.000 0.438 25 R N 2.626 123.056 120.500 -0.118 0.000 2.574 25 R HA 0.676 5.004 4.340 -0.020 0.000 0.288 25 R C -0.545 175.715 176.300 -0.066 0.000 1.004 25 R CA -0.449 55.597 56.100 -0.090 0.000 0.895 25 R CB 2.311 32.563 30.300 -0.080 0.000 1.191 25 R HN 0.844 nan 8.270 nan 0.000 0.444 26 S N 0.705 116.375 115.700 -0.050 0.000 2.786 26 S HA 0.291 4.749 4.470 -0.020 0.000 0.307 26 S C 0.569 175.116 174.600 -0.089 0.000 1.121 26 S CA -0.917 57.255 58.200 -0.046 0.000 0.975 26 S CB 1.413 64.617 63.200 0.006 0.000 1.220 26 S HN 0.555 nan 8.310 nan 0.000 0.550 27 E N 0.053 120.141 120.200 -0.186 0.000 2.338 27 E HA -0.034 4.304 4.350 -0.020 0.000 0.197 27 E C 0.725 177.090 176.600 -0.392 0.000 1.007 27 E CA 1.176 57.370 56.400 -0.343 0.000 0.849 27 E CB -0.113 29.268 29.700 -0.531 0.000 0.774 27 E HN 0.612 nan 8.360 nan 0.000 0.506 28 H N -1.725 117.369 119.070 0.041 0.000 3.233 28 H HA 0.349 4.893 4.556 -0.019 0.000 0.263 28 H C -0.098 175.264 175.328 0.057 0.000 1.168 28 H CA -0.159 55.919 56.048 0.050 0.000 1.159 28 H CB 0.595 30.396 29.762 0.065 0.000 1.593 28 H HN -0.036 nan 8.280 nan 0.000 0.580 29 N N 0.860 119.633 118.700 0.122 0.000 2.357 29 N HA 0.293 5.021 4.740 -0.020 0.000 0.284 29 N C -1.353 174.146 175.510 -0.018 0.000 1.236 29 N CA -0.567 52.524 53.050 0.067 0.000 0.774 29 N CB 3.232 41.776 38.487 0.094 0.000 1.534 29 N HN -0.000 nan 8.380 nan 0.000 0.478 30 I N 1.469 122.003 120.570 -0.059 0.000 2.512 30 I HA 0.476 4.634 4.170 -0.020 0.000 0.287 30 I C -1.978 174.043 176.117 -0.159 0.000 1.069 30 I CA -0.807 60.434 61.300 -0.098 0.000 1.056 30 I CB 1.358 39.320 38.000 -0.063 0.000 1.229 30 I HN 0.400 nan 8.210 nan 0.000 0.429 31 L N 7.764 128.850 121.223 -0.229 0.000 2.381 31 L HA 0.716 5.044 4.340 -0.020 0.000 0.274 31 L C -1.212 175.442 176.870 -0.360 0.000 0.988 31 L CA 0.199 54.838 54.840 -0.335 0.000 0.824 31 L CB 1.698 43.459 42.059 -0.497 0.000 1.263 31 L HN 0.704 nan 8.230 nan 0.000 0.410 32 E N 5.497 125.472 120.200 -0.375 0.000 2.314 32 E HA 0.598 4.937 4.350 -0.020 0.000 0.272 32 E C -1.343 174.874 176.600 -0.638 0.000 0.884 32 E CA -0.623 55.476 56.400 -0.502 0.000 0.753 32 E CB 2.770 32.213 29.700 -0.428 0.000 1.213 32 E HN 0.516 nan 8.360 nan 0.000 0.432 33 I N 2.281 122.384 120.570 -0.778 0.000 2.569 33 I HA 0.489 4.648 4.170 -0.020 0.000 0.296 33 I C -0.994 174.700 176.117 -0.705 0.000 1.028 33 I CA -0.763 60.176 61.300 -0.602 0.000 1.082 33 I CB 1.068 38.803 38.000 -0.442 0.000 1.264 33 I HN 0.381 nan 8.210 nan 0.000 0.429 34 F N 3.055 122.973 119.950 -0.052 0.000 2.577 34 F HA 0.472 4.986 4.527 -0.022 0.000 0.318 34 F C 0.076 175.917 175.800 0.069 0.000 1.065 34 F CA -0.948 57.056 58.000 0.007 0.000 0.929 34 F CB 1.665 40.679 39.000 0.023 0.000 1.237 34 F HN 0.268 nan 8.300 nan 0.000 0.468 35 K N 1.146 121.705 120.400 0.265 0.000 2.276 35 K HA 0.476 4.785 4.320 -0.020 0.000 0.283 35 K C -0.674 176.061 176.600 0.225 0.000 1.044 35 K CA -0.087 56.319 56.287 0.198 0.000 0.944 35 K CB 1.017 33.597 32.500 0.133 0.000 1.012 35 K HN 0.637 nan 8.250 nan 0.000 0.472 36 S N 3.376 119.212 115.700 0.227 0.000 2.605 36 S HA 0.231 4.690 4.470 -0.020 0.000 0.308 36 S C 0.248 174.927 174.600 0.131 0.000 1.113 36 S CA -0.791 57.546 58.200 0.229 0.000 1.049 36 S CB 1.415 64.846 63.200 0.385 0.000 1.001 36 S HN 0.739 nan 8.310 nan 0.000 0.480 37 K N 2.726 123.172 120.400 0.076 0.000 2.360 37 K HA 0.032 4.340 4.320 -0.020 0.000 0.201 37 K C 0.869 177.428 176.600 -0.068 0.000 1.046 37 K CA 1.499 57.794 56.287 0.014 0.000 0.945 37 K CB 0.058 32.563 32.500 0.010 0.000 0.750 37 K HN 0.576 nan 8.250 nan 0.000 0.464 38 D N -1.705 118.597 120.400 -0.165 0.000 2.369 38 D HA 0.069 4.697 4.640 -0.020 0.000 0.231 38 D C 0.347 176.265 176.300 -0.637 0.000 0.967 38 D CA 0.806 54.480 54.000 -0.543 0.000 0.905 38 D CB 0.289 40.481 40.800 -1.012 0.000 1.044 38 D HN 0.164 nan 8.370 nan 0.000 0.487 39 F N -0.579 119.484 119.950 0.189 0.000 2.735 39 F HA 0.383 4.901 4.527 -0.016 0.000 0.304 39 F C 1.743 177.687 175.800 0.241 0.000 1.119 39 F CA -0.024 58.152 58.000 0.293 0.000 1.280 39 F CB 0.966 40.148 39.000 0.304 0.000 0.994 39 F HN 0.013 nan 8.300 nan 0.000 0.520 40 G N 0.780 109.732 108.800 0.252 0.000 4.754 40 G HA2 -0.284 3.664 3.960 -0.020 0.000 0.222 40 G HA3 -0.284 3.664 3.960 -0.020 0.000 0.222 40 G C 0.204 175.252 174.900 0.246 0.000 1.377 40 G CA 0.468 45.682 45.100 0.190 0.000 0.942 40 G HN 0.391 nan 8.290 nan 0.000 0.671 41 E N -0.319 120.092 120.200 0.351 0.000 2.372 41 E HA 0.612 4.951 4.350 -0.020 0.000 0.279 41 E C -1.347 175.570 176.600 0.528 0.000 0.946 41 E CA -0.971 55.666 56.400 0.395 0.000 0.769 41 E CB 2.216 32.151 29.700 0.392 0.000 1.230 41 E HN 0.226 nan 8.360 nan 0.000 0.442 42 I N 1.283 122.106 120.570 0.422 0.000 2.545 42 I HA 0.557 4.716 4.170 -0.020 0.000 0.292 42 I C -0.440 175.727 176.117 0.084 0.000 1.040 42 I CA -0.960 60.529 61.300 0.316 0.000 1.068 42 I CB 1.336 39.501 38.000 0.275 0.000 1.251 42 I HN 0.575 nan 8.210 nan 0.000 0.424 43 A N 6.897 129.613 122.820 -0.173 0.000 2.287 43 A HA 0.746 5.055 4.320 -0.020 0.000 0.317 43 A C -0.407 177.038 177.584 -0.232 0.000 1.220 43 A CA -0.586 51.215 52.037 -0.392 0.000 0.835 43 A CB 1.037 19.509 19.000 -0.880 0.000 1.180 43 A HN 0.788 nan 8.150 nan 0.000 0.500 44 M N 4.251 123.770 119.600 -0.136 0.000 2.103 44 M HA 0.474 4.942 4.480 -0.020 0.000 0.350 44 M C -1.613 174.618 176.300 -0.115 0.000 1.100 44 M CA -0.741 54.511 55.300 -0.081 0.000 1.042 44 M CB 0.272 32.907 32.600 0.058 0.000 1.368 44 M HN 0.617 nan 8.290 nan 0.000 0.404 45 L N 6.715 127.867 121.223 -0.119 0.000 2.264 45 L HA 0.452 4.780 4.340 -0.020 0.000 0.287 45 L C -0.213 176.620 176.870 -0.061 0.000 1.039 45 L CA 0.410 55.182 54.840 -0.113 0.000 0.829 45 L CB 0.323 42.332 42.059 -0.083 0.000 1.211 45 L HN 0.817 nan 8.230 nan 0.000 0.427 46 N N 3.734 122.404 118.700 -0.051 0.000 2.727 46 N HA -0.283 4.445 4.740 -0.020 0.000 0.249 46 N C 0.666 176.168 175.510 -0.013 0.000 1.048 46 N CA 1.075 54.115 53.050 -0.016 0.000 0.714 46 N CB -0.750 37.746 38.487 0.014 0.000 0.959 46 N HN 0.759 nan 8.380 nan 0.000 0.544 47 R N -1.823 118.663 120.500 -0.022 0.000 3.922 47 R HA -0.209 4.119 4.340 -0.020 0.000 0.447 47 R C -0.473 175.803 176.300 -0.040 0.000 1.035 47 R CA 1.684 57.773 56.100 -0.019 0.000 1.289 47 R CB -1.289 29.008 30.300 -0.005 0.000 1.906 47 R HN 0.647 nan 8.270 nan 0.000 0.540 48 Q N 0.293 120.061 119.800 -0.054 0.000 2.256 48 Q HA 0.363 4.691 4.340 -0.020 0.000 0.254 48 Q C -0.729 175.179 176.000 -0.153 0.000 0.916 48 Q CA -0.705 55.049 55.803 -0.082 0.000 0.932 48 Q CB 1.182 29.892 28.738 -0.046 0.000 1.207 48 Q HN -0.034 nan 8.270 nan 0.000 0.426 49 L N 3.446 124.516 121.223 -0.255 0.000 2.307 49 L HA 0.454 4.782 4.340 -0.020 0.000 0.282 49 L C -0.567 175.895 176.870 -0.680 0.000 1.051 49 L CA 0.048 54.608 54.840 -0.467 0.000 0.804 49 L CB 1.124 42.814 42.059 -0.615 0.000 1.197 49 L HN 0.437 nan 8.230 nan 0.000 0.431 50 L N 3.557 124.417 121.223 -0.605 0.000 2.362 50 L HA 0.531 4.859 4.340 -0.020 0.000 0.271 50 L C -1.123 175.550 176.870 -0.329 0.000 1.002 50 L CA -0.459 54.134 54.840 -0.412 0.000 0.818 50 L CB 1.655 43.726 42.059 0.021 0.000 1.298 50 L HN 0.390 nan 8.230 nan 0.000 0.420 51 F N 1.867 121.919 119.950 0.171 0.000 2.382 51 F HA 0.299 4.815 4.527 -0.019 0.000 0.361 51 F C 1.216 177.188 175.800 0.287 0.000 1.109 51 F CA -0.778 57.337 58.000 0.192 0.000 1.031 51 F CB 1.631 40.602 39.000 -0.048 0.000 1.234 51 F HN 0.557 nan 8.300 nan 0.000 0.445 52 K N 1.790 122.429 120.400 0.398 0.000 2.089 52 K HA -0.256 4.053 4.320 -0.020 0.000 0.210 52 K C 1.158 177.754 176.600 -0.005 0.000 1.048 52 K CA 1.990 58.184 56.287 -0.155 0.000 0.926 52 K CB 0.036 32.412 32.500 -0.207 0.000 0.714 52 K HN 0.480 nan 8.250 nan 0.000 0.448 53 N N -0.653 118.147 118.700 0.168 0.000 2.521 53 N HA -0.011 4.718 4.740 -0.020 0.000 0.188 53 N C -0.295 174.964 175.510 -0.418 0.000 1.146 53 N CA 0.644 53.628 53.050 -0.111 0.000 0.893 53 N CB 0.290 38.660 38.487 -0.195 0.000 0.975 53 N HN 0.190 nan 8.380 nan 0.000 0.451 54 F N -1.244 118.781 119.950 0.126 0.000 2.859 54 F HA 0.332 4.848 4.527 -0.018 0.000 0.324 54 F C 1.292 176.953 175.800 -0.232 0.000 1.158 54 F CA -0.364 57.577 58.000 -0.099 0.000 1.147 54 F CB -0.126 38.883 39.000 0.015 0.000 1.137 54 F HN -0.122 nan 8.300 nan 0.000 0.516 55 L N 1.053 122.316 121.223 0.066 0.000 2.127 55 L HA -0.255 4.073 4.340 -0.020 0.000 0.211 55 L C 2.936 179.807 176.870 0.001 0.000 1.089 55 L CA 1.652 56.530 54.840 0.063 0.000 0.757 55 L CB -0.770 41.351 42.059 0.102 0.000 0.899 55 L HN 0.470 nan 8.230 nan 0.000 0.434 56 H N -0.400 118.722 119.070 0.087 0.000 2.489 56 H HA -0.131 4.414 4.556 -0.018 0.000 0.293 56 H C 2.051 177.404 175.328 0.042 0.000 1.066 56 H CA 1.081 57.182 56.048 0.088 0.000 1.305 56 H CB -0.493 29.340 29.762 0.118 0.000 1.386 56 H HN 0.378 nan 8.280 nan 0.000 0.551 57 I N 1.346 121.672 120.570 -0.407 0.000 2.058 57 I HA -0.269 3.890 4.170 -0.020 0.000 0.235 57 I C 2.889 178.798 176.117 -0.346 0.000 1.053 57 I CA 1.980 62.975 61.300 -0.510 0.000 1.313 57 I CB -0.374 37.333 38.000 -0.487 0.000 1.039 57 I HN 0.274 nan 8.210 nan 0.000 0.396 58 E N 0.875 120.963 120.200 -0.186 0.000 2.072 58 E HA -0.195 4.143 4.350 -0.020 0.000 0.191 58 E C 2.267 178.797 176.600 -0.116 0.000 0.985 58 E CA 1.583 57.915 56.400 -0.114 0.000 0.801 58 E CB 0.071 29.759 29.700 -0.020 0.000 0.750 58 E HN 0.535 nan 8.360 nan 0.000 0.452 59 S N 0.342 115.986 115.700 -0.094 0.000 2.399 59 S HA -0.186 4.272 4.470 -0.020 0.000 0.231 59 S C 1.776 176.278 174.600 -0.164 0.000 1.022 59 S CA 1.208 59.328 58.200 -0.133 0.000 0.983 59 S CB -0.260 62.895 63.200 -0.076 0.000 0.803 59 S HN 0.293 nan 8.310 nan 0.000 0.480 60 E N 0.738 120.917 120.200 -0.034 0.000 2.046 60 E HA 0.027 4.365 4.350 -0.020 0.000 0.190 60 E C 2.149 178.718 176.600 -0.052 0.000 0.982 60 E CA 0.745 57.161 56.400 0.027 0.000 0.800 60 E CB -0.232 29.703 29.700 0.391 0.000 0.756 60 E HN 0.312 nan 8.360 nan 0.000 0.449 61 L N 1.327 122.592 121.223 0.070 0.000 2.017 61 L HA -0.185 4.144 4.340 -0.020 0.000 0.208 61 L C 2.146 178.945 176.870 -0.118 0.000 1.073 61 L CA 1.629 56.516 54.840 0.077 0.000 0.745 61 L CB -0.629 41.503 42.059 0.121 0.000 0.894 61 L HN 0.236 nan 8.230 nan 0.000 0.432 62 L N -0.393 120.735 121.223 -0.159 0.000 2.027 62 L HA -0.147 4.181 4.340 -0.020 0.000 0.206 62 L C 2.829 179.667 176.870 -0.054 0.000 1.074 62 L CA 1.155 55.950 54.840 -0.077 0.000 0.745 62 L CB -0.810 41.157 42.059 -0.153 0.000 0.898 62 L HN 0.281 nan 8.230 nan 0.000 0.433 63 A N -0.360 122.261 122.820 -0.331 0.000 1.898 63 A HA -0.214 4.094 4.320 -0.020 0.000 0.216 63 A C 1.821 179.269 177.584 -0.227 0.000 1.181 63 A CA 1.561 53.383 52.037 -0.358 0.000 0.620 63 A CB -0.844 17.819 19.000 -0.562 0.000 0.819 63 A HN 0.551 nan 8.150 nan 0.000 0.442 64 H N -2.296 116.673 119.070 -0.168 0.000 2.539 64 H HA 0.180 4.725 4.556 -0.019 0.000 0.269 64 H C 1.707 176.878 175.328 -0.261 0.000 0.980 64 H CA 0.527 56.398 56.048 -0.296 0.000 1.152 64 H CB 0.169 29.423 29.762 -0.847 0.000 1.407 64 H HN 0.518 nan 8.280 nan 0.000 0.564 65 M N 0.566 120.142 119.600 -0.040 0.000 2.099 65 M HA 0.030 4.498 4.480 -0.020 0.000 0.262 65 M C 2.196 178.662 176.300 0.278 0.000 1.067 65 M CA 1.979 57.372 55.300 0.154 0.000 1.124 65 M CB -0.356 32.214 32.600 -0.050 0.000 1.353 65 M HN 0.187 nan 8.290 nan 0.000 0.410 66 G N -1.397 107.518 108.800 0.191 0.000 2.492 66 G HA2 0.104 4.052 3.960 -0.020 0.000 0.214 66 G HA3 0.104 4.052 3.960 -0.020 0.000 0.214 66 G C 1.492 176.400 174.900 0.013 0.000 1.147 66 G CA 0.383 45.557 45.100 0.123 0.000 0.809 66 G HN 0.634 nan 8.290 nan 0.000 0.533 67 G N 0.341 109.101 108.800 -0.066 0.000 2.440 67 G HA2 -0.242 3.706 3.960 -0.020 0.000 0.218 67 G HA3 -0.242 3.706 3.960 -0.020 0.000 0.218 67 G C 1.515 176.342 174.900 -0.122 0.000 1.154 67 G CA 1.411 46.280 45.100 -0.385 0.000 0.767 67 G HN 0.439 nan 8.290 nan 0.000 0.552 68 C N 0.022 119.378 119.300 0.094 0.000 2.697 68 C HA 0.383 4.831 4.460 -0.020 0.000 0.267 68 C C 2.215 177.238 174.990 0.056 0.000 1.278 68 C CA 0.604 59.695 59.018 0.121 0.000 1.708 68 C CB -0.601 27.245 27.740 0.177 0.000 1.860 68 C HN 0.437 nan 8.230 nan 0.000 0.589 69 T N 0.078 114.678 114.554 0.076 0.000 3.214 69 T HA 0.207 4.545 4.350 -0.020 0.000 0.264 69 T C -0.108 174.646 174.700 0.090 0.000 1.012 69 T CA 0.143 62.300 62.100 0.093 0.000 0.901 69 T CB -0.430 68.550 68.868 0.187 0.000 1.070 69 T HN 0.543 nan 8.240 nan 0.000 0.561 70 K N 0.914 121.345 120.400 0.051 0.000 2.616 70 K HA 0.312 4.620 4.320 -0.020 0.000 0.255 70 K C 0.640 177.257 176.600 0.028 0.000 0.995 70 K CA -0.629 55.681 56.287 0.039 0.000 0.860 70 K CB 1.318 33.829 32.500 0.018 0.000 1.264 70 K HN -0.124 nan 8.250 nan 0.000 0.451 71 K N 1.837 122.261 120.400 0.040 0.000 2.077 71 K HA -0.153 4.155 4.320 -0.020 0.000 0.213 71 K C -0.233 176.393 176.600 0.044 0.000 1.051 71 K CA 1.935 58.248 56.287 0.044 0.000 0.929 71 K CB 0.203 32.727 32.500 0.041 0.000 0.715 71 K HN 0.554 nan 8.250 nan 0.000 0.451 72 E N -0.389 119.832 120.200 0.034 0.000 2.290 72 E HA 0.285 4.623 4.350 -0.020 0.000 0.274 72 E C -1.222 175.391 176.600 0.023 0.000 0.889 72 E CA -0.596 55.827 56.400 0.038 0.000 0.760 72 E CB 1.695 31.421 29.700 0.043 0.000 1.206 72 E HN 0.300 nan 8.360 nan 0.000 0.419 73 L N 0.071 121.305 121.223 0.019 0.000 2.415 73 L HA 0.627 4.955 4.340 -0.020 0.000 0.268 73 L C 0.301 177.209 176.870 0.065 0.000 0.984 73 L CA -0.754 54.094 54.840 0.014 0.000 0.853 73 L CB 1.469 43.489 42.059 -0.066 0.000 1.215 73 L HN 0.099 nan 8.230 nan 0.000 0.419 74 K N 0.836 121.286 120.400 0.083 0.000 2.399 74 K HA 0.324 4.632 4.320 -0.020 0.000 0.196 74 K C -0.177 176.521 176.600 0.162 0.000 1.103 74 K CA 0.386 56.743 56.287 0.117 0.000 0.986 74 K CB 0.910 33.460 32.500 0.085 0.000 0.952 74 K HN 0.627 nan 8.250 nan 0.000 0.541 75 E N 1.417 121.713 120.200 0.159 0.000 2.220 75 E HA 0.302 4.641 4.350 -0.020 0.000 0.256 75 E C -1.031 175.770 176.600 0.335 0.000 0.881 75 E CA -0.484 56.075 56.400 0.265 0.000 0.766 75 E CB 2.375 32.169 29.700 0.157 0.000 1.187 75 E HN -0.259 nan 8.360 nan 0.000 0.419 76 V N 3.548 123.635 119.914 0.288 0.000 2.680 76 V HA 0.446 4.555 4.120 -0.020 0.000 0.309 76 V C -0.602 175.431 176.094 -0.103 0.000 1.052 76 V CA -0.935 61.433 62.300 0.113 0.000 0.908 76 V CB 2.122 33.992 31.823 0.078 0.000 1.001 76 V HN 0.467 nan 8.190 nan 0.000 0.431 77 L N 5.779 126.789 121.223 -0.356 0.000 2.365 77 L HA 0.746 5.074 4.340 -0.020 0.000 0.273 77 L C -0.962 175.776 176.870 -0.221 0.000 1.000 77 L CA -0.043 54.447 54.840 -0.583 0.000 0.819 77 L CB 1.605 42.924 42.059 -1.233 0.000 1.284 77 L HN 0.578 nan 8.230 nan 0.000 0.418 78 I N 5.581 126.017 120.570 -0.223 0.000 2.499 78 I HA 0.620 4.779 4.170 -0.020 0.000 0.288 78 I C -0.923 174.948 176.117 -0.408 0.000 1.048 78 I CA -0.777 60.417 61.300 -0.177 0.000 1.062 78 I CB 2.037 39.964 38.000 -0.121 0.000 1.238 78 I HN 0.450 nan 8.210 nan 0.000 0.426 79 V N 4.916 124.652 119.914 -0.297 0.000 3.102 79 V HA 0.484 4.593 4.120 -0.020 0.000 0.312 79 V C -0.600 175.326 176.094 -0.280 0.000 1.135 79 V CA -0.237 61.856 62.300 -0.345 0.000 1.022 79 V CB 2.163 33.854 31.823 -0.220 0.000 1.056 79 V HN 0.897 nan 8.190 nan 0.000 0.436 80 D N 2.077 122.303 120.400 -0.291 0.000 2.837 80 D HA -0.129 4.499 4.640 -0.020 0.000 0.230 80 D C 0.065 176.241 176.300 -0.206 0.000 1.152 80 D CA 1.455 55.329 54.000 -0.209 0.000 0.736 80 D CB -1.049 39.694 40.800 -0.094 0.000 1.084 80 D HN 1.256 nan 8.370 nan 0.000 0.429 81 G N -1.586 106.991 108.800 -0.373 0.000 2.619 81 G HA2 0.559 4.507 3.960 -0.020 0.000 0.305 81 G HA3 0.559 4.507 3.960 -0.020 0.000 0.305 81 G C -0.479 174.194 174.900 -0.379 0.000 1.330 81 G CA -0.842 44.132 45.100 -0.210 0.000 0.789 81 G HN 0.027 nan 8.290 nan 0.000 0.487 82 F N -0.658 119.434 119.950 0.236 0.000 2.838 82 F HA 0.286 4.799 4.527 -0.024 0.000 0.329 82 F C 0.529 176.443 175.800 0.191 0.000 1.116 82 F CA -0.563 57.657 58.000 0.368 0.000 1.155 82 F CB 1.228 40.380 39.000 0.252 0.000 1.106 82 F HN 0.303 nan 8.300 nan 0.000 0.538 83 D N 2.125 122.675 120.400 0.249 0.000 2.385 83 D HA 0.063 4.691 4.640 -0.020 0.000 0.260 83 D C 0.946 177.052 176.300 -0.323 0.000 1.326 83 D CA 0.520 54.449 54.000 -0.119 0.000 1.023 83 D CB 0.374 41.145 40.800 -0.048 0.000 1.083 83 D HN 0.322 nan 8.370 nan 0.000 0.517 84 L N 2.656 123.366 121.223 -0.855 0.000 2.492 84 L HA 0.039 4.367 4.340 -0.020 0.000 0.223 84 L C 2.021 178.552 176.870 -0.566 0.000 1.132 84 L CA 0.244 54.648 54.840 -0.726 0.000 0.850 84 L CB 0.027 41.680 42.059 -0.676 0.000 0.966 84 L HN 0.292 nan 8.230 nan 0.000 0.454 85 E N 0.243 120.052 120.200 -0.652 0.000 2.112 85 E HA -0.160 4.179 4.350 -0.020 0.000 0.190 85 E C 2.091 178.583 176.600 -0.181 0.000 0.979 85 E CA 0.781 57.009 56.400 -0.286 0.000 0.814 85 E CB -0.105 29.468 29.700 -0.212 0.000 0.762 85 E HN 0.284 nan 8.360 nan 0.000 0.460 86 L N 1.152 122.216 121.223 -0.265 0.000 2.079 86 L HA -0.101 4.227 4.340 -0.020 0.000 0.210 86 L C 2.126 178.806 176.870 -0.316 0.000 1.081 86 L CA 2.044 56.694 54.840 -0.317 0.000 0.752 86 L CB -0.706 41.115 42.059 -0.398 0.000 0.896 86 L HN 0.025 nan 8.230 nan 0.000 0.433 87 A N -1.247 121.414 122.820 -0.265 0.000 1.898 87 A HA -0.266 4.042 4.320 -0.020 0.000 0.216 87 A C 2.395 179.787 177.584 -0.319 0.000 1.181 87 A CA 1.583 53.434 52.037 -0.311 0.000 0.620 87 A CB -1.131 17.752 19.000 -0.195 0.000 0.819 87 A HN 0.757 nan 8.150 nan 0.000 0.442 88 H N -0.361 118.585 119.070 -0.207 0.000 2.267 88 H HA -0.159 4.385 4.556 -0.020 0.000 0.297 88 H C 1.898 177.174 175.328 -0.087 0.000 1.080 88 H CA 2.060 58.059 56.048 -0.081 0.000 1.278 88 H CB -0.163 29.506 29.762 -0.156 0.000 1.365 88 H HN 0.407 nan 8.280 nan 0.000 0.489 89 Q N 0.595 120.298 119.800 -0.162 0.000 2.181 89 Q HA -0.112 4.216 4.340 -0.020 0.000 0.205 89 Q C 2.808 178.752 176.000 -0.093 0.000 0.980 89 Q CA 0.851 56.558 55.803 -0.161 0.000 0.862 89 Q CB -0.278 28.333 28.738 -0.211 0.000 0.905 89 Q HN 0.552 nan 8.270 nan 0.000 0.429 90 L N -0.941 120.196 121.223 -0.143 0.000 2.217 90 L HA -0.073 4.256 4.340 -0.020 0.000 0.211 90 L C 1.478 178.383 176.870 0.058 0.000 1.107 90 L CA 0.330 55.167 54.840 -0.004 0.000 0.783 90 L CB -0.237 41.692 42.059 -0.218 0.000 0.919 90 L HN 0.071 nan 8.230 nan 0.000 0.442 91 F N 0.222 120.156 119.950 -0.027 0.000 2.816 91 F HA -0.029 4.487 4.527 -0.018 0.000 0.302 91 F C 1.841 177.578 175.800 -0.105 0.000 1.178 91 F CA 0.515 58.486 58.000 -0.050 0.000 1.421 91 F CB -0.558 38.374 39.000 -0.113 0.000 1.114 91 F HN -0.051 nan 8.300 nan 0.000 0.573 92 K N -0.914 119.480 120.400 -0.009 0.000 2.458 92 K HA 0.050 4.359 4.320 -0.020 0.000 0.194 92 K C -0.655 175.768 176.600 -0.295 0.000 1.024 92 K CA 0.268 56.436 56.287 -0.197 0.000 1.108 92 K CB 0.152 32.468 32.500 -0.307 0.000 0.846 92 K HN 0.137 nan 8.250 nan 0.000 0.518 93 Y N -0.132 120.218 120.300 0.083 0.000 2.485 93 Y HA 0.156 4.694 4.550 -0.020 0.000 0.345 93 Y C -0.023 175.944 175.900 0.111 0.000 0.998 93 Y CA -1.668 56.482 58.100 0.084 0.000 1.059 93 Y CB 1.101 39.611 38.460 0.083 0.000 1.234 93 Y HN -0.165 nan 8.280 nan 0.000 0.461 94 D N 1.824 122.375 120.400 0.251 0.000 2.398 94 D HA 0.206 4.834 4.640 -0.020 0.000 0.250 94 D C -0.421 176.006 176.300 0.213 0.000 1.287 94 D CA 0.823 54.937 54.000 0.191 0.000 0.992 94 D CB 0.185 41.067 40.800 0.136 0.000 1.071 94 D HN 0.572 nan 8.370 nan 0.000 0.514 95 T N 1.889 116.597 114.554 0.256 0.000 2.769 95 T HA 0.268 4.606 4.350 -0.020 0.000 0.306 95 T C -1.657 173.239 174.700 0.326 0.000 1.400 95 T CA -0.653 61.596 62.100 0.248 0.000 1.007 95 T CB 0.904 69.890 68.868 0.196 0.000 1.392 95 T HN 0.405 nan 8.240 nan 0.000 0.500 96 H N 0.724 119.914 119.070 0.200 0.000 2.492 96 H HA 0.775 5.319 4.556 -0.020 0.000 0.345 96 H C -0.876 174.553 175.328 0.169 0.000 1.136 96 H CA -0.600 55.583 56.048 0.226 0.000 1.202 96 H CB 0.794 30.655 29.762 0.166 0.000 1.524 96 H HN 0.453 nan 8.280 nan 0.000 0.506 97 I N 4.042 124.422 120.570 -0.316 0.000 2.418 97 I HA 0.183 4.341 4.170 -0.020 0.000 0.287 97 I C -0.867 175.073 176.117 -0.295 0.000 1.008 97 I CA -0.822 60.349 61.300 -0.215 0.000 1.104 97 I CB 1.706 39.543 38.000 -0.272 0.000 1.264 97 I HN 0.574 nan 8.210 nan 0.000 0.438 98 D N 6.479 126.818 120.400 -0.102 0.000 2.373 98 D HA 0.255 4.884 4.640 -0.020 0.000 0.227 98 D C -0.910 175.272 176.300 -0.197 0.000 1.091 98 D CA 0.019 53.955 54.000 -0.108 0.000 0.840 98 D CB 1.214 42.037 40.800 0.039 0.000 1.060 98 D HN 0.193 nan 8.370 nan 0.000 0.502 99 F N 3.046 122.718 119.950 -0.463 0.000 2.385 99 F HA 0.337 4.853 4.527 -0.019 0.000 0.360 99 F C -0.592 174.994 175.800 -0.357 0.000 1.122 99 F CA -0.706 57.070 58.000 -0.373 0.000 1.090 99 F CB 0.893 39.667 39.000 -0.376 0.000 1.150 99 F HN -0.005 nan 8.300 nan 0.000 0.472 100 V N 5.541 125.077 119.914 -0.630 0.000 2.370 100 V HA 0.529 4.638 4.120 -0.020 0.000 0.283 100 V C -0.865 174.890 176.094 -0.564 0.000 1.023 100 V CA -0.532 61.472 62.300 -0.493 0.000 0.857 100 V CB 1.199 32.815 31.823 -0.345 0.000 0.985 100 V HN 0.676 nan 8.190 nan 0.000 0.443 101 Q N 4.037 123.600 119.800 -0.396 0.000 2.418 101 Q HA 0.562 4.891 4.340 -0.020 0.000 0.240 101 Q C -0.010 175.952 176.000 -0.064 0.000 0.859 101 Q CA 0.205 55.844 55.803 -0.274 0.000 0.916 101 Q CB 1.517 30.123 28.738 -0.219 0.000 1.448 101 Q HN 0.770 nan 8.270 nan 0.000 0.439 102 A N 3.145 125.950 122.820 -0.023 0.000 2.121 102 A HA -0.010 4.299 4.320 -0.020 0.000 0.218 102 A C 0.631 178.327 177.584 0.186 0.000 1.154 102 A CA 1.163 53.249 52.037 0.083 0.000 0.679 102 A CB 0.055 19.094 19.000 0.064 0.000 0.795 102 A HN 0.628 nan 8.150 nan 0.000 0.458 103 D N 0.103 120.646 120.400 0.239 0.000 2.500 103 D HA 0.217 4.845 4.640 -0.020 0.000 0.219 103 D C 0.565 177.114 176.300 0.416 0.000 1.137 103 D CA -0.092 54.108 54.000 0.333 0.000 0.946 103 D CB 0.347 41.407 40.800 0.434 0.000 1.022 103 D HN 0.461 nan 8.370 nan 0.000 0.518 104 E N 1.628 122.029 120.200 0.336 0.000 2.152 104 E HA -0.144 4.194 4.350 -0.020 0.000 0.192 104 E C 1.599 178.350 176.600 0.250 0.000 0.983 104 E CA 0.528 57.117 56.400 0.315 0.000 0.818 104 E CB 0.427 30.244 29.700 0.195 0.000 0.758 104 E HN 0.319 nan 8.360 nan 0.000 0.467 105 K N 1.031 121.543 120.400 0.186 0.000 2.147 105 K HA -0.160 4.148 4.320 -0.020 0.000 0.205 105 K C 2.132 178.785 176.600 0.088 0.000 1.049 105 K CA 1.214 57.568 56.287 0.111 0.000 0.936 105 K CB -0.001 32.538 32.500 0.064 0.000 0.722 105 K HN 0.161 nan 8.250 nan 0.000 0.446 106 I N -1.609 119.045 120.570 0.140 0.000 3.462 106 I HA 0.002 4.160 4.170 -0.020 0.000 0.290 106 I C 1.605 177.835 176.117 0.189 0.000 1.236 106 I CA 0.378 61.689 61.300 0.019 0.000 1.418 106 I CB -0.040 37.905 38.000 -0.092 0.000 1.102 106 I HN -0.031 nan 8.210 nan 0.000 0.441 107 L N 1.531 123.054 121.223 0.501 0.000 2.027 107 L HA -0.077 4.252 4.340 -0.020 0.000 0.206 107 L C 1.581 178.839 176.870 0.647 0.000 1.074 107 L CA 1.931 57.242 54.840 0.785 0.000 0.745 107 L CB -0.987 41.529 42.059 0.761 0.000 0.898 107 L HN 0.229 nan 8.230 nan 0.000 0.433 108 D N -1.086 119.558 120.400 0.406 0.000 2.371 108 D HA -0.054 4.574 4.640 -0.020 0.000 0.221 108 D C 2.088 178.377 176.300 -0.017 0.000 0.986 108 D CA 0.758 54.936 54.000 0.295 0.000 0.899 108 D CB 0.092 41.027 40.800 0.225 0.000 0.902 108 D HN 0.299 nan 8.370 nan 0.000 0.530 109 S N -0.304 115.353 115.700 -0.072 0.000 2.522 109 S HA 0.002 4.460 4.470 -0.020 0.000 0.227 109 S C 0.919 175.226 174.600 -0.489 0.000 0.986 109 S CA 0.073 58.080 58.200 -0.322 0.000 0.929 109 S CB -0.109 62.821 63.200 -0.450 0.000 0.769 109 S HN 0.235 nan 8.310 nan 0.000 0.529 110 F N 0.941 120.701 119.950 -0.316 0.000 2.645 110 F HA 0.334 4.848 4.527 -0.022 0.000 0.300 110 F C 1.628 177.009 175.800 -0.699 0.000 1.115 110 F CA -0.422 57.327 58.000 -0.418 0.000 1.355 110 F CB -0.220 38.560 39.000 -0.367 0.000 1.026 110 F HN 0.161 nan 8.300 nan 0.000 0.536 111 I N -0.415 119.618 120.570 -0.895 0.000 2.315 111 I HA -0.304 3.854 4.170 -0.020 0.000 0.251 111 I C 1.548 177.317 176.117 -0.579 0.000 1.125 111 I CA 1.753 62.254 61.300 -1.332 0.000 1.392 111 I CB -0.179 37.377 38.000 -0.740 0.000 1.065 111 I HN 0.081 nan 8.210 nan 0.000 0.424 112 S N -0.288 115.246 115.700 -0.277 0.000 2.527 112 S HA 0.032 4.491 4.470 -0.020 0.000 0.227 112 S C 1.497 176.081 174.600 -0.027 0.000 1.059 112 S CA -0.128 58.015 58.200 -0.095 0.000 0.919 112 S CB -0.268 62.894 63.200 -0.064 0.000 0.805 112 S HN 0.445 nan 8.310 nan 0.000 0.500 113 F N 2.582 122.422 119.950 -0.182 0.000 2.051 113 F HA 0.115 4.631 4.527 -0.018 0.000 0.296 113 F C 0.061 175.820 175.800 -0.068 0.000 1.122 113 F CA 0.788 58.698 58.000 -0.150 0.000 1.201 113 F CB -0.229 38.645 39.000 -0.210 0.000 0.978 113 F HN 0.037 nan 8.300 nan 0.000 0.472 114 F N 2.387 122.406 119.950 0.116 0.000 2.462 114 F HA 0.231 4.745 4.527 -0.022 0.000 0.360 114 F C -1.385 174.364 175.800 -0.085 0.000 1.134 114 F CA -3.053 54.945 58.000 -0.004 0.000 1.148 114 F CB -0.453 38.643 39.000 0.160 0.000 1.147 114 F HN -0.084 nan 8.300 nan 0.000 0.550 115 P HA -0.225 nan 4.420 nan 0.000 0.218 115 P C 0.955 178.057 177.300 -0.331 0.000 1.154 115 P CA 1.830 64.761 63.100 -0.283 0.000 0.872 115 P CB 0.035 31.433 31.700 -0.502 0.000 0.790 116 H N -3.318 115.729 119.070 -0.038 0.000 2.537 116 H HA 0.157 4.701 4.556 -0.020 0.000 0.295 116 H C 1.456 176.794 175.328 0.016 0.000 1.054 116 H CA -0.351 55.654 56.048 -0.072 0.000 1.156 116 H CB -0.708 28.840 29.762 -0.357 0.000 1.468 116 H HN 0.172 nan 8.280 nan 0.000 0.551 117 F N 2.248 122.199 119.950 0.003 0.000 2.027 117 F HA -0.342 4.173 4.527 -0.021 0.000 0.297 117 F C 2.473 178.181 175.800 -0.153 0.000 1.129 117 F CA 1.870 59.823 58.000 -0.077 0.000 1.195 117 F CB -0.157 38.772 39.000 -0.119 0.000 0.960 117 F HN 0.229 nan 8.300 nan 0.000 0.485 118 H N 0.043 119.243 119.070 0.215 0.000 2.319 118 H HA -0.170 4.375 4.556 -0.019 0.000 0.297 118 H C 2.273 177.552 175.328 -0.082 0.000 1.097 118 H CA 1.910 57.991 56.048 0.055 0.000 1.285 118 H CB -0.783 29.066 29.762 0.145 0.000 1.368 118 H HN 0.488 nan 8.280 nan 0.000 0.495 119 E N 0.387 120.645 120.200 0.097 0.000 2.265 119 E HA -0.095 4.243 4.350 -0.020 0.000 0.196 119 E C 2.189 178.728 176.600 -0.102 0.000 0.996 119 E CA 0.667 57.083 56.400 0.026 0.000 0.832 119 E CB 0.304 30.077 29.700 0.121 0.000 0.756 119 E HN 0.189 nan 8.360 nan 0.000 0.491 120 V N 0.887 120.685 119.914 -0.193 0.000 2.500 120 V HA -0.136 3.973 4.120 -0.020 0.000 0.243 120 V C 2.092 177.714 176.094 -0.787 0.000 1.039 120 V CA 0.998 63.087 62.300 -0.352 0.000 1.053 120 V CB -0.201 31.386 31.823 -0.392 0.000 0.695 120 V HN 0.058 nan 8.190 nan 0.000 0.463 121 K N 1.245 121.158 120.400 -0.813 0.000 2.057 121 K HA -0.119 4.189 4.320 -0.020 0.000 0.207 121 K C 1.533 177.983 176.600 -0.250 0.000 1.049 121 K CA 1.570 57.437 56.287 -0.700 0.000 0.931 121 K CB -0.695 31.444 32.500 -0.602 0.000 0.714 121 K HN 0.536 nan 8.250 nan 0.000 0.440 122 N N 0.775 119.370 118.700 -0.176 0.000 2.398 122 N HA -0.036 4.692 4.740 -0.020 0.000 0.188 122 N C 0.040 175.504 175.510 -0.076 0.000 1.122 122 N CA -0.149 52.864 53.050 -0.063 0.000 0.866 122 N CB -0.073 38.397 38.487 -0.028 0.000 0.970 122 N HN 0.200 nan 8.380 nan 0.000 0.462 123 N N 1.398 120.008 118.700 -0.151 0.000 2.454 123 N HA -0.055 4.674 4.740 -0.020 0.000 0.260 123 N C 1.187 176.650 175.510 -0.077 0.000 1.218 123 N CA -0.113 52.789 53.050 -0.247 0.000 0.904 123 N CB 0.628 38.734 38.487 -0.635 0.000 1.065 123 N HN 0.191 nan 8.380 nan 0.000 0.462 124 K N 1.799 122.154 120.400 -0.074 0.000 2.280 124 K HA -0.097 4.212 4.320 -0.020 0.000 0.202 124 K C 0.082 176.740 176.600 0.096 0.000 1.047 124 K CA 1.103 57.404 56.287 0.024 0.000 0.942 124 K CB 0.050 32.561 32.500 0.018 0.000 0.739 124 K HN 0.472 nan 8.250 nan 0.000 0.457 125 N N 0.226 118.958 118.700 0.053 0.000 2.276 125 N HA 0.060 4.788 4.740 -0.020 0.000 0.212 125 N C -1.145 174.419 175.510 0.091 0.000 1.127 125 N CA -0.044 53.111 53.050 0.174 0.000 0.834 125 N CB 0.239 38.869 38.487 0.238 0.000 1.014 125 N HN 0.151 nan 8.380 nan 0.000 0.491 126 F N 1.220 121.190 119.950 0.034 0.000 2.444 126 F HA 0.331 4.846 4.527 -0.021 0.000 0.342 126 F C -0.138 175.701 175.800 0.065 0.000 1.121 126 F CA -0.597 57.471 58.000 0.112 0.000 0.997 126 F CB 1.702 40.841 39.000 0.233 0.000 1.130 126 F HN -0.287 nan 8.300 nan 0.000 0.454 127 T N 6.080 120.340 114.554 -0.491 0.000 2.892 127 T HA 0.195 4.533 4.350 -0.020 0.000 0.311 127 T C -1.186 173.295 174.700 -0.366 0.000 1.033 127 T CA -0.485 61.486 62.100 -0.214 0.000 0.991 127 T CB -0.246 68.666 68.868 0.074 0.000 0.981 127 T HN 0.782 nan 8.240 nan 0.000 0.457 128 H N 4.013 122.925 119.070 -0.263 0.000 2.582 128 H HA 0.724 5.268 4.556 -0.020 0.000 0.345 128 H C -0.835 174.505 175.328 0.021 0.000 1.104 128 H CA -0.154 55.855 56.048 -0.064 0.000 1.390 128 H CB 1.267 31.143 29.762 0.189 0.000 1.461 128 H HN 0.831 nan 8.280 nan 0.000 0.551 129 A N 4.655 127.152 122.820 -0.539 0.000 2.549 129 A HA 0.291 4.599 4.320 -0.020 0.000 0.297 129 A C 0.467 177.828 177.584 -0.371 0.000 1.061 129 A CA -0.812 51.067 52.037 -0.263 0.000 0.690 129 A CB 1.469 20.395 19.000 -0.123 0.000 1.287 129 A HN 0.818 nan 8.150 nan 0.000 0.402 130 K N -0.152 120.197 120.400 -0.084 0.000 2.155 130 K HA -0.034 4.274 4.320 -0.020 0.000 0.203 130 K C 0.443 177.004 176.600 -0.065 0.000 1.052 130 K CA 1.596 57.869 56.287 -0.023 0.000 0.948 130 K CB 0.057 32.606 32.500 0.082 0.000 0.728 130 K HN 0.824 nan 8.250 nan 0.000 0.448 131 Q N -1.147 118.615 119.800 -0.063 0.000 2.435 131 Q HA 0.235 4.564 4.340 -0.020 0.000 0.282 131 Q C 0.369 176.333 176.000 -0.061 0.000 1.020 131 Q CA -0.560 55.204 55.803 -0.064 0.000 0.820 131 Q CB 0.991 29.711 28.738 -0.031 0.000 1.436 131 Q HN -0.154 nan 8.270 nan 0.000 0.395 132 L N 0.537 121.721 121.223 -0.064 0.000 2.021 132 L HA -0.265 4.063 4.340 -0.020 0.000 0.215 132 L C 1.817 178.680 176.870 -0.012 0.000 1.074 132 L CA 1.393 56.209 54.840 -0.041 0.000 0.760 132 L CB -0.468 41.569 42.059 -0.037 0.000 0.889 132 L HN 0.727 nan 8.230 nan 0.000 0.433 133 L N -0.389 120.827 121.223 -0.012 0.000 2.189 133 L HA -0.259 4.069 4.340 -0.020 0.000 0.214 133 L C 1.689 178.561 176.870 0.003 0.000 1.097 133 L CA 1.617 56.455 54.840 -0.003 0.000 0.764 133 L CB -0.801 41.255 42.059 -0.006 0.000 0.900 133 L HN 0.247 nan 8.230 nan 0.000 0.436 134 D N -1.065 119.337 120.400 0.003 0.000 2.352 134 D HA 0.030 4.659 4.640 -0.020 0.000 0.232 134 D C 0.590 176.902 176.300 0.019 0.000 1.055 134 D CA 0.344 54.352 54.000 0.013 0.000 0.891 134 D CB 0.120 40.931 40.800 0.018 0.000 0.897 134 D HN 0.069 nan 8.370 nan 0.000 0.529 135 L N 0.592 121.828 121.223 0.021 0.000 2.365 135 L HA 0.274 4.602 4.340 -0.020 0.000 0.267 135 L C 0.427 177.311 176.870 0.023 0.000 1.033 135 L CA -0.442 54.420 54.840 0.037 0.000 0.802 135 L CB 0.905 43.005 42.059 0.069 0.000 1.267 135 L HN -0.172 nan 8.230 nan 0.000 0.457 136 D N 1.888 122.299 120.400 0.017 0.000 2.338 136 D HA 0.212 4.840 4.640 -0.020 0.000 0.255 136 D C 0.443 176.720 176.300 -0.038 0.000 1.237 136 D CA -0.089 53.902 54.000 -0.015 0.000 0.883 136 D CB 1.000 41.779 40.800 -0.034 0.000 1.087 136 D HN 0.261 nan 8.370 nan 0.000 0.485 137 I N 3.711 124.257 120.570 -0.040 0.000 3.015 137 I HA -0.209 3.949 4.170 -0.020 0.000 0.309 137 I C 1.042 177.089 176.117 -0.118 0.000 1.229 137 I CA 1.019 62.282 61.300 -0.061 0.000 1.430 137 I CB -0.249 37.722 38.000 -0.049 0.000 1.347 137 I HN 0.319 nan 8.210 nan 0.000 0.544 138 K N 4.122 124.407 120.400 -0.193 0.000 2.711 138 K HA 0.555 4.864 4.320 -0.020 0.000 0.294 138 K C -1.652 174.677 176.600 -0.452 0.000 1.037 138 K CA -1.335 54.773 56.287 -0.299 0.000 0.858 138 K CB 1.005 33.300 32.500 -0.341 0.000 1.521 138 K HN 0.025 nan 8.250 nan 0.000 0.386 139 K N 0.747 120.917 120.400 -0.382 0.000 2.110 139 K HA 0.455 4.764 4.320 -0.020 0.000 0.263 139 K C -1.328 175.011 176.600 -0.435 0.000 0.975 139 K CA -0.291 55.809 56.287 -0.312 0.000 0.895 139 K CB 0.503 32.926 32.500 -0.128 0.000 1.060 139 K HN 0.421 nan 8.250 nan 0.000 0.448 140 Y N 0.202 120.498 120.300 -0.006 0.000 2.528 140 Y HA 0.219 4.758 4.550 -0.018 0.000 0.335 140 Y C 0.952 176.850 175.900 -0.003 0.000 1.093 140 Y CA -0.473 57.624 58.100 -0.005 0.000 1.134 140 Y CB 1.450 39.898 38.460 -0.020 0.000 1.253 140 Y HN 0.631 nan 8.280 nan 0.000 0.478 141 D N 0.731 121.233 120.400 0.170 0.000 2.240 141 D HA 0.113 4.741 4.640 -0.020 0.000 0.206 141 D C -0.255 176.062 176.300 0.027 0.000 0.963 141 D CA 1.140 55.187 54.000 0.079 0.000 0.863 141 D CB 0.673 41.505 40.800 0.054 0.000 0.973 141 D HN 0.286 nan 8.370 nan 0.000 0.501 142 L N 0.931 122.171 121.223 0.029 0.000 2.431 142 L HA 0.463 4.791 4.340 -0.020 0.000 0.266 142 L C -1.064 175.714 176.870 -0.153 0.000 0.978 142 L CA -0.520 54.248 54.840 -0.120 0.000 0.822 142 L CB 2.939 44.924 42.059 -0.123 0.000 1.310 142 L HN -0.278 nan 8.230 nan 0.000 0.409 143 I N 2.641 123.058 120.570 -0.255 0.000 2.478 143 I HA 0.360 4.518 4.170 -0.020 0.000 0.287 143 I C -1.221 174.817 176.117 -0.132 0.000 1.042 143 I CA -0.245 60.960 61.300 -0.158 0.000 1.067 143 I CB 1.861 39.767 38.000 -0.157 0.000 1.233 143 I HN 0.295 nan 8.210 nan 0.000 0.431 144 F N 5.420 125.379 119.950 0.015 0.000 2.402 144 F HA 0.362 4.876 4.527 -0.022 0.000 0.355 144 F C 0.181 175.982 175.800 0.002 0.000 1.123 144 F CA -0.630 57.364 58.000 -0.009 0.000 1.021 144 F CB 1.464 40.422 39.000 -0.070 0.000 1.160 144 F HN 0.369 nan 8.300 nan 0.000 0.451 145 C N 6.992 126.395 119.300 0.172 0.000 2.225 145 C HA 0.430 4.878 4.460 -0.020 0.000 0.323 145 C C 1.187 176.200 174.990 0.037 0.000 1.164 145 C CA -0.736 58.343 59.018 0.103 0.000 1.565 145 C CB -1.206 26.631 27.740 0.162 0.000 2.124 145 C HN 0.912 nan 8.230 nan 0.000 0.461 146 L N 3.992 125.230 121.223 0.026 0.000 2.711 146 L HA 0.123 4.451 4.340 -0.020 0.000 0.242 146 L C 0.948 177.827 176.870 0.016 0.000 1.153 146 L CA 0.711 55.569 54.840 0.031 0.000 0.898 146 L CB -0.860 41.207 42.059 0.013 0.000 1.044 146 L HN 0.742 nan 8.230 nan 0.000 0.437 147 Q N 0.190 119.987 119.800 -0.005 0.000 2.456 147 Q HA 0.221 4.549 4.340 -0.020 0.000 0.284 147 Q C -0.908 175.071 176.000 -0.035 0.000 1.061 147 Q CA -0.723 55.072 55.803 -0.014 0.000 0.799 147 Q CB 2.109 30.846 28.738 -0.002 0.000 1.445 147 Q HN 0.083 nan 8.270 nan 0.000 0.411 148 E N 3.570 123.741 120.200 -0.048 0.000 2.159 148 E HA 0.174 4.512 4.350 -0.020 0.000 0.272 148 E C -2.038 174.545 176.600 -0.027 0.000 1.138 148 E CA -1.514 54.849 56.400 -0.061 0.000 0.915 148 E CB 0.631 30.288 29.700 -0.072 0.000 1.028 148 E HN 0.286 nan 8.360 nan 0.000 0.423 149 P HA 0.078 nan 4.420 nan 0.000 0.280 149 P C -0.943 176.369 177.300 0.020 0.000 1.244 149 P CA -0.472 62.649 63.100 0.036 0.000 0.784 149 P CB 1.017 32.785 31.700 0.113 0.000 0.913 150 D N 1.872 122.279 120.400 0.013 0.000 2.414 150 D HA 0.021 4.649 4.640 -0.020 0.000 0.251 150 D C 1.687 177.956 176.300 -0.051 0.000 1.252 150 D CA -0.670 53.313 54.000 -0.028 0.000 0.999 150 D CB 0.197 40.983 40.800 -0.023 0.000 1.093 150 D HN 0.397 nan 8.370 nan 0.000 0.515 151 I N -2.334 118.142 120.570 -0.156 0.000 2.208 151 I HA -0.306 3.852 4.170 -0.020 0.000 0.245 151 I C 1.675 177.706 176.117 -0.143 0.000 1.097 151 I CA 1.297 62.493 61.300 -0.173 0.000 1.363 151 I CB -0.740 37.107 38.000 -0.256 0.000 1.051 151 I HN 0.333 nan 8.210 nan 0.000 0.413 152 H N 0.425 119.498 119.070 0.005 0.000 2.321 152 H HA -0.109 4.434 4.556 -0.021 0.000 0.300 152 H C 2.356 177.683 175.328 -0.002 0.000 1.087 152 H CA 1.652 57.698 56.048 -0.004 0.000 1.319 152 H CB -0.174 29.583 29.762 -0.008 0.000 1.379 152 H HN 0.203 nan 8.280 nan 0.000 0.501 153 R N 1.279 121.850 120.500 0.119 0.000 2.091 153 R HA -0.099 4.229 4.340 -0.020 0.000 0.238 153 R C 2.079 178.415 176.300 0.059 0.000 1.136 153 R CA 1.295 57.439 56.100 0.074 0.000 0.959 153 R CB -0.745 29.597 30.300 0.069 0.000 0.856 153 R HN 0.365 nan 8.270 nan 0.000 0.437 154 I N 0.238 120.857 120.570 0.082 0.000 2.127 154 I HA -0.310 3.848 4.170 -0.020 0.000 0.241 154 I C 2.068 178.199 176.117 0.023 0.000 1.075 154 I CA 2.024 63.394 61.300 0.116 0.000 1.334 154 I CB -0.535 37.554 38.000 0.149 0.000 1.040 154 I HN 0.288 nan 8.210 nan 0.000 0.405 155 D N 0.808 121.210 120.400 0.003 0.000 2.116 155 D HA -0.170 4.458 4.640 -0.020 0.000 0.193 155 D C 2.181 178.460 176.300 -0.035 0.000 0.998 155 D CA 1.833 55.815 54.000 -0.029 0.000 0.836 155 D CB -0.333 40.464 40.800 -0.004 0.000 0.951 155 D HN 0.299 nan 8.370 nan 0.000 0.449 156 G N 0.500 109.290 108.800 -0.017 0.000 2.480 156 G HA2 -0.245 3.703 3.960 -0.020 0.000 0.216 156 G HA3 -0.245 3.703 3.960 -0.020 0.000 0.216 156 G C 1.772 176.635 174.900 -0.061 0.000 1.200 156 G CA 1.102 46.186 45.100 -0.028 0.000 0.782 156 G HN 0.379 nan 8.290 nan 0.000 0.554 157 L N 0.688 121.842 121.223 -0.115 0.000 2.079 157 L HA -0.117 4.211 4.340 -0.020 0.000 0.210 157 L C 2.845 179.586 176.870 -0.214 0.000 1.081 157 L CA 1.579 56.286 54.840 -0.222 0.000 0.752 157 L CB -0.476 41.321 42.059 -0.437 0.000 0.896 157 L HN 0.223 nan 8.230 nan 0.000 0.433 158 K N 1.539 121.841 120.400 -0.164 0.000 2.074 158 K HA -0.203 4.105 4.320 -0.020 0.000 0.209 158 K C 1.804 178.441 176.600 0.062 0.000 1.048 158 K CA 1.610 57.872 56.287 -0.041 0.000 0.926 158 K CB -0.120 32.296 32.500 -0.140 0.000 0.713 158 K HN 0.321 nan 8.250 nan 0.000 0.444 159 R N -0.100 120.401 120.500 0.002 0.000 2.340 159 R HA 0.091 4.419 4.340 -0.020 0.000 0.215 159 R C 1.133 177.442 176.300 0.015 0.000 1.017 159 R CA 0.294 56.398 56.100 0.006 0.000 1.111 159 R CB -0.002 30.285 30.300 -0.021 0.000 1.049 159 R HN 0.301 nan 8.270 nan 0.000 0.490 160 M N -0.262 119.365 119.600 0.044 0.000 2.289 160 M HA 0.146 4.615 4.480 -0.020 0.000 0.335 160 M C -0.631 175.741 176.300 0.120 0.000 0.961 160 M CA -0.362 54.980 55.300 0.070 0.000 1.018 160 M CB 0.900 33.581 32.600 0.135 0.000 1.678 160 M HN -0.002 nan 8.290 nan 0.000 0.589 161 L N 1.753 123.069 121.223 0.155 0.000 2.312 161 L HA 0.408 4.736 4.340 -0.020 0.000 0.281 161 L C 0.112 177.134 176.870 0.253 0.000 1.070 161 L CA -0.016 54.957 54.840 0.222 0.000 0.805 161 L CB 0.724 42.940 42.059 0.261 0.000 1.174 161 L HN 0.019 nan 8.230 nan 0.000 0.434 162 K N 2.577 123.083 120.400 0.177 0.000 2.156 162 K HA 0.056 4.364 4.320 -0.020 0.000 0.242 162 K C 0.885 177.582 176.600 0.162 0.000 1.033 162 K CA -0.334 56.018 56.287 0.109 0.000 0.878 162 K CB 0.431 32.970 32.500 0.066 0.000 1.057 162 K HN 0.574 nan 8.250 nan 0.000 0.505 163 E N 1.390 121.619 120.200 0.050 0.000 2.035 163 E HA -0.238 4.100 4.350 -0.020 0.000 0.204 163 E C 0.936 177.645 176.600 0.182 0.000 1.025 163 E CA 2.108 58.528 56.400 0.033 0.000 0.835 163 E CB -0.230 29.470 29.700 0.000 0.000 0.764 163 E HN 0.652 nan 8.360 nan 0.000 0.457 164 D N -0.256 120.230 120.400 0.143 0.000 2.358 164 D HA 0.141 4.769 4.640 -0.020 0.000 0.224 164 D C 0.789 177.171 176.300 0.137 0.000 1.123 164 D CA 0.136 54.224 54.000 0.148 0.000 0.833 164 D CB -0.515 40.342 40.800 0.095 0.000 0.946 164 D HN 0.128 nan 8.370 nan 0.000 0.505 165 G N -0.301 108.602 108.800 0.173 0.000 2.684 165 G HA2 0.437 4.385 3.960 -0.020 0.000 0.255 165 G HA3 0.437 4.385 3.960 -0.020 0.000 0.255 165 G C -0.475 174.423 174.900 -0.005 0.000 1.219 165 G CA -0.333 44.825 45.100 0.097 0.000 0.901 165 G HN 0.133 nan 8.290 nan 0.000 0.548 166 V N -0.257 119.585 119.914 -0.120 0.000 2.841 166 V HA 0.480 4.588 4.120 -0.020 0.000 0.310 166 V C -1.157 174.729 176.094 -0.346 0.000 1.090 166 V CA -0.693 61.416 62.300 -0.317 0.000 0.930 166 V CB 2.108 33.687 31.823 -0.406 0.000 1.014 166 V HN 0.697 nan 8.190 nan 0.000 0.425 167 F N 4.748 124.276 119.950 -0.704 0.000 2.445 167 F HA 0.723 5.238 4.527 -0.020 0.000 0.348 167 F C -0.834 174.579 175.800 -0.644 0.000 1.125 167 F CA -0.744 56.864 58.000 -0.653 0.000 0.983 167 F CB 1.060 39.646 39.000 -0.691 0.000 1.198 167 F HN 0.341 nan 8.300 nan 0.000 0.436 168 I N 5.278 125.423 120.570 -0.709 0.000 2.377 168 I HA 0.407 4.565 4.170 -0.020 0.000 0.293 168 I C -0.409 175.358 176.117 -0.583 0.000 0.987 168 I CA 0.003 60.973 61.300 -0.551 0.000 1.185 168 I CB 2.004 39.848 38.000 -0.260 0.000 1.341 168 I HN 0.560 nan 8.210 nan 0.000 0.455 169 S N 4.643 120.041 115.700 -0.504 0.000 2.651 169 S HA 0.837 5.295 4.470 -0.020 0.000 0.279 169 S C -0.810 173.680 174.600 -0.184 0.000 1.148 169 S CA -0.867 57.090 58.200 -0.406 0.000 0.837 169 S CB 1.559 64.349 63.200 -0.682 0.000 1.138 169 S HN 0.203 nan 8.310 nan 0.000 0.478 170 V N 0.686 120.514 119.914 -0.144 0.000 2.837 170 V HA 0.936 5.044 4.120 -0.020 0.000 0.310 170 V C 0.629 176.578 176.094 -0.242 0.000 1.059 170 V CA 0.178 62.362 62.300 -0.195 0.000 1.004 170 V CB 0.982 32.724 31.823 -0.135 0.000 1.045 170 V HN 1.392 nan 8.190 nan 0.000 0.465 171 A N 2.895 125.525 122.820 -0.316 0.000 2.765 171 A HA 0.776 5.084 4.320 -0.020 0.000 0.305 171 A C -1.060 176.390 177.584 -0.224 0.000 1.229 171 A CA -0.733 51.161 52.037 -0.238 0.000 0.653 171 A CB 1.208 20.064 19.000 -0.239 0.000 1.375 171 A HN 0.546 nan 8.150 nan 0.000 0.540 172 K N 0.959 121.269 120.400 -0.151 0.000 2.132 172 K HA 0.310 4.618 4.320 -0.020 0.000 0.241 172 K C -0.560 176.012 176.600 -0.047 0.000 1.000 172 K CA -0.465 55.771 56.287 -0.084 0.000 0.911 172 K CB 0.616 33.093 32.500 -0.039 0.000 1.093 172 K HN 0.781 nan 8.250 nan 0.000 0.460 173 H N 3.852 122.873 119.070 -0.082 0.000 2.848 173 H HA 0.035 4.577 4.556 -0.024 0.000 0.317 173 H C -1.568 173.780 175.328 0.033 0.000 1.046 173 H CA -1.402 54.622 56.048 -0.039 0.000 1.470 173 H CB 1.169 30.921 29.762 -0.017 0.000 1.483 173 H HN 0.190 nan 8.280 nan 0.000 0.548 174 P HA -0.135 nan 4.420 nan 0.000 0.237 174 P C 1.596 178.890 177.300 -0.011 0.000 1.178 174 P CA 0.207 63.319 63.100 0.020 0.000 0.766 174 P CB 0.503 32.306 31.700 0.171 0.000 0.876 175 L N -0.527 120.595 121.223 -0.168 0.000 2.005 175 L HA -0.065 4.264 4.340 -0.020 0.000 0.207 175 L C 1.846 178.780 176.870 0.105 0.000 1.072 175 L CA 1.786 56.630 54.840 0.006 0.000 0.744 175 L CB -1.079 41.082 42.059 0.170 0.000 0.895 175 L HN 0.003 nan 8.230 nan 0.000 0.433 176 L N -0.736 120.590 121.223 0.172 0.000 2.616 176 L HA 0.181 4.509 4.340 -0.020 0.000 0.229 176 L C 0.746 177.705 176.870 0.149 0.000 1.110 176 L CA 0.617 55.546 54.840 0.147 0.000 0.884 176 L CB 0.085 42.225 42.059 0.135 0.000 1.115 176 L HN 0.223 nan 8.230 nan 0.000 0.481 177 E N -1.255 119.034 120.200 0.149 0.000 4.129 177 E HA 0.074 4.412 4.350 -0.020 0.000 0.222 177 E C 0.580 177.244 176.600 0.108 0.000 1.179 177 E CA -0.017 56.445 56.400 0.104 0.000 1.334 177 E CB 0.283 30.016 29.700 0.054 0.000 1.202 177 E HN 0.345 nan 8.360 nan 0.000 0.428 178 H N -0.841 118.276 119.070 0.079 0.000 2.421 178 H HA -0.077 4.471 4.556 -0.013 0.000 0.298 178 H C 1.609 177.074 175.328 0.228 0.000 1.087 178 H CA 1.091 57.242 56.048 0.172 0.000 1.330 178 H CB -0.407 29.354 29.762 -0.002 0.000 1.388 178 H HN 0.084 nan 8.280 nan 0.000 0.526 179 V N 1.274 120.841 119.914 -0.579 0.000 2.261 179 V HA -0.283 3.825 4.120 -0.020 0.000 0.246 179 V C 3.073 179.106 176.094 -0.101 0.000 1.047 179 V CA 2.003 64.099 62.300 -0.340 0.000 1.015 179 V CB -1.060 30.559 31.823 -0.340 0.000 0.642 179 V HN 0.530 nan 8.190 nan 0.000 0.446 180 S N -0.198 115.451 115.700 -0.085 0.000 2.359 180 S HA -0.348 4.110 4.470 -0.020 0.000 0.222 180 S C 2.054 176.619 174.600 -0.059 0.000 1.038 180 S CA 2.663 60.829 58.200 -0.057 0.000 1.051 180 S CB -0.441 62.732 63.200 -0.046 0.000 0.944 180 S HN 0.481 nan 8.310 nan 0.000 0.433 181 M N 1.642 121.219 119.600 -0.038 0.000 2.202 181 M HA -0.083 4.385 4.480 -0.020 0.000 0.262 181 M C 2.111 178.266 176.300 -0.242 0.000 1.063 181 M CA 2.080 57.302 55.300 -0.130 0.000 1.097 181 M CB -0.795 31.760 32.600 -0.075 0.000 1.382 181 M HN 0.567 nan 8.290 nan 0.000 0.413 182 Q N -0.576 119.191 119.800 -0.054 0.000 2.119 182 Q HA -0.234 4.094 4.340 -0.020 0.000 0.201 182 Q C 1.869 177.831 176.000 -0.063 0.000 0.972 182 Q CA 1.975 57.762 55.803 -0.026 0.000 0.847 182 Q CB -0.239 28.663 28.738 0.274 0.000 0.903 182 Q HN 0.716 nan 8.270 nan 0.000 0.433 183 N N 0.088 118.758 118.700 -0.050 0.000 2.106 183 N HA -0.124 4.604 4.740 -0.020 0.000 0.188 183 N C 1.630 177.098 175.510 -0.069 0.000 1.029 183 N CA 1.795 54.816 53.050 -0.048 0.000 0.848 183 N CB -0.365 38.096 38.487 -0.043 0.000 1.007 183 N HN 0.322 nan 8.380 nan 0.000 0.423 184 A N 0.545 123.307 122.820 -0.097 0.000 1.948 184 A HA -0.118 4.190 4.320 -0.020 0.000 0.220 184 A C 2.300 179.818 177.584 -0.111 0.000 1.177 184 A CA 1.294 53.267 52.037 -0.107 0.000 0.636 184 A CB -0.910 18.005 19.000 -0.142 0.000 0.815 184 A HN 0.412 nan 8.150 nan 0.000 0.449 185 L N -1.106 120.022 121.223 -0.158 0.000 2.217 185 L HA -0.113 4.216 4.340 -0.020 0.000 0.211 185 L C 2.557 179.389 176.870 -0.062 0.000 1.107 185 L CA 1.539 56.292 54.840 -0.146 0.000 0.783 185 L CB -0.294 41.602 42.059 -0.272 0.000 0.919 185 L HN 0.475 nan 8.230 nan 0.000 0.442 186 K N 0.729 121.098 120.400 -0.051 0.000 2.025 186 K HA -0.164 4.145 4.320 -0.020 0.000 0.207 186 K C 1.711 178.313 176.600 0.002 0.000 1.049 186 K CA 1.752 58.032 56.287 -0.013 0.000 0.933 186 K CB -0.044 32.450 32.500 -0.011 0.000 0.714 186 K HN 0.384 nan 8.250 nan 0.000 0.438 187 N N -0.226 118.471 118.700 -0.005 0.000 2.166 187 N HA -0.116 4.612 4.740 -0.020 0.000 0.186 187 N C 1.693 177.242 175.510 0.066 0.000 1.019 187 N CA 1.048 54.105 53.050 0.011 0.000 0.856 187 N CB 0.015 38.499 38.487 -0.004 0.000 0.993 187 N HN 0.165 nan 8.380 nan 0.000 0.426 188 M N 0.110 119.762 119.600 0.087 0.000 2.419 188 M HA 0.046 4.514 4.480 -0.020 0.000 0.264 188 M C 2.146 178.598 176.300 0.253 0.000 1.082 188 M CA 0.719 56.147 55.300 0.214 0.000 1.119 188 M CB -0.844 31.811 32.600 0.092 0.000 1.398 188 M HN 0.202 nan 8.290 nan 0.000 0.453 189 G N -0.281 108.593 108.800 0.122 0.000 2.395 189 G HA2 -0.049 3.899 3.960 -0.020 0.000 0.214 189 G HA3 -0.049 3.899 3.960 -0.020 0.000 0.214 189 G C 1.499 176.447 174.900 0.080 0.000 1.177 189 G CA 0.682 45.847 45.100 0.109 0.000 0.794 189 G HN 0.517 nan 8.290 nan 0.000 0.532 190 G N -0.017 108.809 108.800 0.044 0.000 2.516 190 G HA2 -0.041 3.907 3.960 -0.020 0.000 0.221 190 G HA3 -0.041 3.907 3.960 -0.020 0.000 0.221 190 G C 1.325 176.209 174.900 -0.025 0.000 1.107 190 G CA 1.396 46.502 45.100 0.011 0.000 0.747 190 G HN 0.383 nan 8.290 nan 0.000 0.567 191 V N -1.410 118.470 119.914 -0.057 0.000 3.572 191 V HA 0.402 4.511 4.120 -0.020 0.000 0.260 191 V C 0.045 175.885 176.094 -0.423 0.000 1.324 191 V CA 0.030 62.173 62.300 -0.262 0.000 1.068 191 V CB -0.007 31.565 31.823 -0.419 0.000 0.837 191 V HN 0.124 nan 8.190 nan 0.000 0.450 192 F N 0.250 120.216 119.950 0.026 0.000 2.522 192 F HA 0.427 4.941 4.527 -0.022 0.000 0.324 192 F C 1.282 177.105 175.800 0.038 0.000 1.077 192 F CA -0.287 57.709 58.000 -0.006 0.000 0.944 192 F CB 1.934 40.870 39.000 -0.105 0.000 1.175 192 F HN -0.121 nan 8.300 nan 0.000 0.468 193 S N -0.378 115.478 115.700 0.260 0.000 2.593 193 S HA 0.308 4.766 4.470 -0.020 0.000 0.217 193 S C -0.106 174.593 174.600 0.164 0.000 0.966 193 S CA -0.119 58.192 58.200 0.184 0.000 0.914 193 S CB -0.365 62.940 63.200 0.176 0.000 0.776 193 S HN 0.266 nan 8.310 nan 0.000 0.523 194 V N 1.175 121.191 119.914 0.170 0.000 2.567 194 V HA 0.765 4.873 4.120 -0.020 0.000 0.298 194 V C -0.716 175.421 176.094 0.071 0.000 1.047 194 V CA -0.416 61.956 62.300 0.120 0.000 0.880 194 V CB 1.254 33.151 31.823 0.124 0.000 1.009 194 V HN 0.424 nan 8.190 nan 0.000 0.429 195 A N 6.632 129.491 122.820 0.064 0.000 2.679 195 A HA 0.850 5.158 4.320 -0.020 0.000 0.288 195 A C -0.877 176.730 177.584 0.039 0.000 1.160 195 A CA -0.355 51.699 52.037 0.028 0.000 0.763 195 A CB 0.907 19.931 19.000 0.040 0.000 1.270 195 A HN 0.730 nan 8.150 nan 0.000 0.417 196 M N 4.442 124.101 119.600 0.097 0.000 2.321 196 M HA 0.455 4.923 4.480 -0.020 0.000 0.315 196 M C -2.627 173.841 176.300 0.280 0.000 1.052 196 M CA -1.941 53.450 55.300 0.152 0.000 0.936 196 M CB 3.079 35.717 32.600 0.062 0.000 1.639 196 M HN 0.421 nan 8.290 nan 0.000 0.433 197 P HA 0.473 nan 4.420 nan 0.000 0.282 197 P C -1.589 175.866 177.300 0.259 0.000 1.249 197 P CA -0.212 62.938 63.100 0.083 0.000 0.806 197 P CB 0.741 32.400 31.700 -0.068 0.000 0.984 198 F N 0.581 120.544 119.950 0.021 0.000 2.668 198 F HA 0.681 5.200 4.527 -0.013 0.000 0.309 198 F C -1.276 174.556 175.800 0.054 0.000 1.117 198 F CA -1.352 56.546 58.000 -0.170 0.000 0.951 198 F CB 0.774 39.279 39.000 -0.826 0.000 1.323 198 F HN 0.327 nan 8.300 nan 0.000 0.451 199 V N -0.757 119.333 119.914 0.293 0.000 3.164 199 V HA 0.996 5.104 4.120 -0.020 0.000 0.313 199 V C -0.611 175.730 176.094 0.411 0.000 1.188 199 V CA -0.912 61.609 62.300 0.368 0.000 1.058 199 V CB 1.225 33.210 31.823 0.270 0.000 1.110 199 V HN 1.602 nan 8.190 nan 0.000 0.453 200 A N 1.520 124.583 122.820 0.404 0.000 2.341 200 A HA 0.800 5.108 4.320 -0.020 0.000 0.326 200 A C -2.473 175.287 177.584 0.294 0.000 1.402 200 A CA -1.681 50.552 52.037 0.328 0.000 0.957 200 A CB -0.488 18.674 19.000 0.270 0.000 1.151 200 A HN 0.772 nan 8.150 nan 0.000 0.533 201 P HA 0.184 nan 4.420 nan 0.000 0.261 201 P C 0.245 177.707 177.300 0.270 0.000 1.173 201 P CA 0.403 63.643 63.100 0.232 0.000 0.760 201 P CB 0.297 32.096 31.700 0.164 0.000 0.783 202 L N 0.580 121.917 121.223 0.190 0.000 5.044 202 L HA -0.241 4.087 4.340 -0.020 0.000 0.412 202 L C 0.770 177.726 176.870 0.142 0.000 0.971 202 L CA 1.265 56.207 54.840 0.169 0.000 1.411 202 L CB -1.507 40.677 42.059 0.209 0.000 1.884 202 L HN 0.509 nan 8.230 nan 0.000 0.631 203 R N 1.648 122.230 120.500 0.137 0.000 3.701 203 R HA 0.247 4.575 4.340 -0.020 0.000 0.210 203 R C 1.657 177.976 176.300 0.032 0.000 1.598 203 R CA -0.148 55.997 56.100 0.076 0.000 1.427 203 R CB 0.093 30.443 30.300 0.084 0.000 1.339 203 R HN 0.380 nan 8.270 nan 0.000 0.720 204 I N -0.949 119.632 120.570 0.018 0.000 2.916 204 I HA -0.121 4.037 4.170 -0.020 0.000 0.267 204 I C 0.424 176.527 176.117 -0.023 0.000 1.263 204 I CA 1.071 62.365 61.300 -0.010 0.000 1.471 204 I CB -0.266 37.734 38.000 0.000 0.000 1.089 204 I HN 0.283 nan 8.210 nan 0.000 0.468 205 L N 2.518 123.740 121.223 -0.001 0.000 2.928 205 L HA 0.312 4.640 4.340 -0.020 0.000 0.236 205 L C 0.299 177.225 176.870 0.093 0.000 1.290 205 L CA 0.131 55.004 54.840 0.055 0.000 1.099 205 L CB -1.499 40.586 42.059 0.042 0.000 1.437 205 L HN 0.479 nan 8.230 nan 0.000 0.493 206 S N -1.581 114.117 115.700 -0.004 0.000 2.689 206 S HA 0.263 4.721 4.470 -0.020 0.000 0.274 206 S C -0.218 174.294 174.600 -0.146 0.000 1.176 206 S CA -0.824 57.358 58.200 -0.031 0.000 1.014 206 S CB 1.366 64.570 63.200 0.006 0.000 1.071 206 S HN 0.191 nan 8.310 nan 0.000 0.478 207 N N 2.408 121.043 118.700 -0.109 0.000 2.802 207 N HA 0.216 4.945 4.740 -0.020 0.000 0.288 207 N C -0.471 175.001 175.510 -0.063 0.000 1.268 207 N CA -0.079 52.905 53.050 -0.110 0.000 1.035 207 N CB -0.033 38.431 38.487 -0.038 0.000 1.353 207 N HN 0.684 nan 8.380 nan 0.000 0.522 208 K N -0.499 119.842 120.400 -0.099 0.000 2.316 208 K HA 0.683 4.992 4.320 -0.020 0.000 0.251 208 K C -0.465 175.946 176.600 -0.314 0.000 0.934 208 K CA -0.973 55.189 56.287 -0.208 0.000 0.802 208 K CB 1.432 33.792 32.500 -0.232 0.000 1.171 208 K HN 0.245 nan 8.250 nan 0.000 0.426 209 G N 1.538 110.014 108.800 -0.541 0.000 2.816 209 G HA2 0.634 4.582 3.960 -0.020 0.000 0.288 209 G HA3 0.634 4.582 3.960 -0.020 0.000 0.288 209 G C -1.804 172.422 174.900 -1.124 0.000 1.334 209 G CA -0.512 44.219 45.100 -0.615 0.000 0.978 209 G HN 0.498 nan 8.290 nan 0.000 0.493 210 Y N -1.767 118.190 120.300 -0.572 0.000 2.644 210 Y HA 0.701 5.245 4.550 -0.011 0.000 0.338 210 Y C -0.224 175.179 175.900 -0.828 0.000 1.119 210 Y CA -0.904 56.684 58.100 -0.853 0.000 1.060 210 Y CB 2.380 39.888 38.460 -1.585 0.000 1.294 210 Y HN 0.364 nan 8.280 nan 0.000 0.472 211 I N 1.050 121.364 120.570 -0.427 0.000 2.569 211 I HA 0.223 4.382 4.170 -0.020 0.000 0.290 211 I C -1.746 174.375 176.117 0.006 0.000 1.088 211 I CA -0.851 60.329 61.300 -0.199 0.000 1.047 211 I CB 2.247 40.110 38.000 -0.228 0.000 1.237 211 I HN 0.528 nan 8.210 nan 0.000 0.421 212 Y N 6.394 126.782 120.300 0.146 0.000 2.369 212 Y HA 0.778 5.316 4.550 -0.021 0.000 0.337 212 Y C -0.340 175.492 175.900 -0.114 0.000 0.961 212 Y CA -0.562 57.617 58.100 0.130 0.000 1.186 212 Y CB 1.111 39.795 38.460 0.373 0.000 1.139 212 Y HN 0.607 nan 8.280 nan 0.000 0.494 213 A N 4.172 126.693 122.820 -0.497 0.000 2.413 213 A HA 0.908 5.216 4.320 -0.020 0.000 0.307 213 A C -0.837 176.316 177.584 -0.718 0.000 1.087 213 A CA 0.052 51.733 52.037 -0.595 0.000 0.750 213 A CB 1.340 19.758 19.000 -0.971 0.000 1.296 213 A HN 1.009 nan 8.150 nan 0.000 0.423 214 S N -0.452 114.958 115.700 -0.484 0.000 2.655 214 S HA 0.593 5.051 4.470 -0.020 0.000 0.266 214 S C -0.458 174.086 174.600 -0.092 0.000 1.149 214 S CA -0.465 57.531 58.200 -0.339 0.000 0.818 214 S CB -0.066 63.061 63.200 -0.122 0.000 1.130 214 S HN 0.610 nan 8.310 nan 0.000 0.476 215 F N 1.507 121.590 119.950 0.223 0.000 2.776 215 F HA 0.339 4.855 4.527 -0.018 0.000 0.300 215 F C 1.706 177.584 175.800 0.130 0.000 1.116 215 F CA 0.555 58.666 58.000 0.185 0.000 1.375 215 F CB 0.265 39.342 39.000 0.128 0.000 1.109 215 F HN 0.822 nan 8.300 nan 0.000 0.585 216 K N -2.459 118.095 120.400 0.257 0.000 2.804 216 K HA 0.027 4.335 4.320 -0.020 0.000 0.187 216 K C 0.205 176.918 176.600 0.188 0.000 2.305 216 K CA 0.219 56.625 56.287 0.199 0.000 1.426 216 K CB -0.611 31.994 32.500 0.174 0.000 2.580 216 K HN -0.225 nan 8.250 nan 0.000 0.527 217 T N 2.846 117.508 114.554 0.179 0.000 2.777 217 T HA -0.115 4.223 4.350 -0.020 0.000 0.273 217 T C -0.611 174.236 174.700 0.245 0.000 1.016 217 T CA 0.682 62.894 62.100 0.186 0.000 1.156 217 T CB -0.308 68.657 68.868 0.160 0.000 1.019 217 T HN 0.305 nan 8.240 nan 0.000 0.503 218 H N 5.634 124.763 119.070 0.099 0.000 2.457 218 H HA 0.228 4.773 4.556 -0.019 0.000 0.335 218 H C -1.744 173.516 175.328 -0.112 0.000 1.115 218 H CA -2.552 53.499 56.048 0.006 0.000 1.219 218 H CB 2.315 32.053 29.762 -0.040 0.000 1.471 218 H HN 0.336 nan 8.280 nan 0.000 0.491 219 P HA -0.059 nan 4.420 nan 0.000 0.222 219 P C 1.169 178.327 177.300 -0.237 0.000 1.153 219 P CA 0.696 63.301 63.100 -0.825 0.000 0.798 219 P CB 0.936 31.622 31.700 -1.690 0.000 0.796 220 L N -0.885 120.224 121.223 -0.189 0.000 2.349 220 L HA 0.131 4.459 4.340 -0.020 0.000 0.200 220 L C 2.673 179.645 176.870 0.170 0.000 1.064 220 L CA 0.681 55.577 54.840 0.093 0.000 0.821 220 L CB -0.447 41.661 42.059 0.082 0.000 1.027 220 L HN -0.195 nan 8.230 nan 0.000 0.476 221 K N 0.166 120.750 120.400 0.308 0.000 2.025 221 K HA -0.118 4.190 4.320 -0.020 0.000 0.207 221 K C 0.766 177.409 176.600 0.072 0.000 1.049 221 K CA 1.151 57.483 56.287 0.074 0.000 0.933 221 K CB -0.068 32.375 32.500 -0.094 0.000 0.714 221 K HN 0.213 nan 8.250 nan 0.000 0.438 222 D N 1.181 121.648 120.400 0.111 0.000 2.325 222 D HA -0.001 4.627 4.640 -0.020 0.000 0.234 222 D C -0.164 176.165 176.300 0.050 0.000 1.122 222 D CA 0.054 54.101 54.000 0.078 0.000 0.850 222 D CB -0.105 40.758 40.800 0.105 0.000 0.921 222 D HN -0.005 nan 8.370 nan 0.000 0.513 223 L N 0.888 122.127 121.223 0.026 0.000 2.360 223 L HA 0.224 4.552 4.340 -0.020 0.000 0.276 223 L C -0.411 176.444 176.870 -0.026 0.000 1.121 223 L CA 0.046 54.862 54.840 -0.040 0.000 0.845 223 L CB 0.654 42.650 42.059 -0.105 0.000 1.143 223 L HN -0.177 nan 8.230 nan 0.000 0.452 224 M N 4.533 124.123 119.600 -0.018 0.000 2.066 224 M HA 0.235 4.703 4.480 -0.020 0.000 0.340 224 M C 1.275 177.574 176.300 -0.002 0.000 1.053 224 M CA -0.174 55.128 55.300 0.004 0.000 0.983 224 M CB 1.590 34.208 32.600 0.029 0.000 1.520 224 M HN 0.772 nan 8.290 nan 0.000 0.428 225 T N -0.476 114.071 114.554 -0.012 0.000 3.055 225 T HA 0.097 4.436 4.350 -0.020 0.000 0.265 225 T C -1.269 173.431 174.700 0.000 0.000 1.111 225 T CA 0.473 62.562 62.100 -0.017 0.000 1.118 225 T CB -0.752 68.100 68.868 -0.028 0.000 0.909 225 T HN 0.358 nan 8.240 nan 0.000 0.501 226 P HA 0.012 nan 4.420 nan 0.000 0.217 226 P C 1.561 178.877 177.300 0.026 0.000 1.150 226 P CA 1.136 64.245 63.100 0.014 0.000 0.832 226 P CB -0.017 31.694 31.700 0.019 0.000 0.787 227 K N -0.798 119.632 120.400 0.050 0.000 2.097 227 K HA -0.036 4.273 4.320 -0.020 0.000 0.205 227 K C 2.069 178.711 176.600 0.070 0.000 1.050 227 K CA 1.064 57.402 56.287 0.084 0.000 0.938 227 K CB -0.541 32.051 32.500 0.153 0.000 0.718 227 K HN 0.173 nan 8.250 nan 0.000 0.442 228 I N 1.485 122.098 120.570 0.071 0.000 2.179 228 I HA -0.250 3.909 4.170 -0.020 0.000 0.242 228 I C 1.530 177.651 176.117 0.006 0.000 1.088 228 I CA 1.452 62.797 61.300 0.076 0.000 1.357 228 I CB -0.166 37.848 38.000 0.025 0.000 1.051 228 I HN 0.159 nan 8.210 nan 0.000 0.409 229 E N 0.667 120.861 120.200 -0.010 0.000 2.485 229 E HA 0.013 4.351 4.350 -0.020 0.000 0.194 229 E C 1.583 178.167 176.600 -0.025 0.000 1.098 229 E CA 0.399 56.786 56.400 -0.023 0.000 0.878 229 E CB 0.087 29.774 29.700 -0.021 0.000 0.939 229 E HN 0.478 nan 8.360 nan 0.000 0.503 230 A N 0.457 123.260 122.820 -0.029 0.000 2.252 230 A HA 0.151 4.459 4.320 -0.020 0.000 0.213 230 A C 0.797 178.333 177.584 -0.080 0.000 1.188 230 A CA -0.175 51.837 52.037 -0.042 0.000 0.863 230 A CB 0.249 19.232 19.000 -0.029 0.000 0.893 230 A HN 0.100 nan 8.150 nan 0.000 0.495 231 L N 1.636 122.798 121.223 -0.102 0.000 2.261 231 L HA 0.260 4.588 4.340 -0.020 0.000 0.289 231 L C 0.696 177.519 176.870 -0.079 0.000 1.059 231 L CA -0.076 54.677 54.840 -0.145 0.000 0.816 231 L CB 0.963 42.876 42.059 -0.243 0.000 1.191 231 L HN 0.288 nan 8.230 nan 0.000 0.431 232 T N -3.729 110.788 114.554 -0.063 0.000 3.174 232 T HA 0.074 4.412 4.350 -0.020 0.000 0.269 232 T C 0.937 175.627 174.700 -0.017 0.000 1.017 232 T CA 0.104 62.184 62.100 -0.033 0.000 0.899 232 T CB 0.093 68.944 68.868 -0.028 0.000 1.077 232 T HN 0.587 nan 8.240 nan 0.000 0.552 233 S N 0.193 115.884 115.700 -0.015 0.000 2.780 233 S HA 0.388 4.847 4.470 -0.020 0.000 0.248 233 S C 0.365 174.998 174.600 0.054 0.000 1.036 233 S CA -0.348 57.863 58.200 0.017 0.000 1.061 233 S CB -0.270 62.938 63.200 0.014 0.000 1.037 233 S HN 0.527 nan 8.310 nan 0.000 0.584 234 V N 0.035 119.982 119.914 0.056 0.000 2.644 234 V HA 0.610 4.719 4.120 -0.020 0.000 0.295 234 V C 0.727 176.885 176.094 0.106 0.000 1.053 234 V CA -0.859 61.518 62.300 0.129 0.000 0.987 234 V CB 1.389 33.313 31.823 0.168 0.000 1.006 234 V HN 0.249 nan 8.190 nan 0.000 0.472 235 R N 1.137 121.720 120.500 0.137 0.000 2.316 235 R HA 0.237 4.565 4.340 -0.020 0.000 0.201 235 R C 1.026 177.463 176.300 0.228 0.000 0.888 235 R CA 0.593 56.739 56.100 0.076 0.000 1.041 235 R CB 0.384 30.575 30.300 -0.181 0.000 1.115 235 R HN 0.923 nan 8.270 nan 0.000 0.559 236 Y N -0.634 119.801 120.300 0.225 0.000 2.697 236 Y HA 0.173 4.712 4.550 -0.019 0.000 0.268 236 Y C 0.042 176.077 175.900 0.225 0.000 1.092 236 Y CA -0.533 57.723 58.100 0.260 0.000 1.304 236 Y CB 0.120 38.803 38.460 0.373 0.000 1.446 236 Y HN -0.139 nan 8.280 nan 0.000 0.491 237 Y N 4.341 124.816 120.300 0.291 0.000 2.712 237 Y HA 0.240 4.778 4.550 -0.020 0.000 0.333 237 Y C -0.396 175.523 175.900 0.032 0.000 1.225 237 Y CA 0.562 58.755 58.100 0.155 0.000 1.499 237 Y CB -0.007 38.664 38.460 0.352 0.000 1.288 237 Y HN 0.559 nan 8.280 nan 0.000 0.575 238 N N 1.213 119.386 118.700 -0.878 0.000 3.261 238 N HA 0.105 4.833 4.740 -0.020 0.000 0.248 238 N C -0.056 175.037 175.510 -0.695 0.000 1.498 238 N CA -0.495 52.151 53.050 -0.674 0.000 0.884 238 N CB 0.448 38.752 38.487 -0.306 0.000 1.428 238 N HN 0.534 nan 8.380 nan 0.000 0.517 239 E N -0.775 119.203 120.200 -0.371 0.000 2.106 239 E HA -0.180 4.159 4.350 -0.020 0.000 0.192 239 E C 0.059 176.601 176.600 -0.097 0.000 0.984 239 E CA 1.477 57.756 56.400 -0.201 0.000 0.806 239 E CB -0.096 29.531 29.700 -0.122 0.000 0.750 239 E HN 0.535 nan 8.360 nan 0.000 0.458 240 D N 0.617 120.947 120.400 -0.117 0.000 2.097 240 D HA -0.168 4.461 4.640 -0.020 0.000 0.195 240 D C 1.933 178.192 176.300 -0.069 0.000 0.989 240 D CA 0.784 54.743 54.000 -0.069 0.000 0.827 240 D CB -0.155 40.599 40.800 -0.077 0.000 0.966 240 D HN 0.220 nan 8.370 nan 0.000 0.456 241 I N 0.512 120.991 120.570 -0.151 0.000 2.226 241 I HA -0.246 3.912 4.170 -0.020 0.000 0.245 241 I C 2.301 178.392 176.117 -0.044 0.000 1.100 241 I CA 1.225 62.436 61.300 -0.149 0.000 1.374 241 I CB -1.168 36.633 38.000 -0.331 0.000 1.057 241 I HN 0.153 nan 8.210 nan 0.000 0.413 242 H N 1.413 120.404 119.070 -0.131 0.000 2.267 242 H HA -0.148 4.397 4.556 -0.018 0.000 0.297 242 H C 2.529 177.889 175.328 0.053 0.000 1.080 242 H CA 2.184 58.236 56.048 0.007 0.000 1.278 242 H CB 0.049 29.838 29.762 0.044 0.000 1.365 242 H HN 0.122 nan 8.280 nan 0.000 0.489 243 R N -0.225 120.395 120.500 0.199 0.000 2.073 243 R HA -0.082 4.247 4.340 -0.020 0.000 0.234 243 R C 2.585 178.971 176.300 0.143 0.000 1.134 243 R CA 1.002 57.222 56.100 0.201 0.000 0.952 243 R CB -0.404 29.988 30.300 0.154 0.000 0.850 243 R HN 0.421 nan 8.270 nan 0.000 0.433 244 A N 1.327 124.189 122.820 0.070 0.000 1.972 244 A HA -0.114 4.195 4.320 -0.020 0.000 0.219 244 A C 2.347 179.960 177.584 0.048 0.000 1.169 244 A CA 1.583 53.657 52.037 0.062 0.000 0.635 244 A CB -0.549 18.474 19.000 0.038 0.000 0.810 244 A HN 0.410 nan 8.150 nan 0.000 0.446 245 A N -1.321 121.474 122.820 -0.043 0.000 2.024 245 A HA -0.051 4.258 4.320 -0.020 0.000 0.220 245 A C 1.747 179.244 177.584 -0.143 0.000 1.164 245 A CA 1.404 53.369 52.037 -0.121 0.000 0.643 245 A CB -0.716 18.087 19.000 -0.328 0.000 0.806 245 A HN 0.543 nan 8.150 nan 0.000 0.451 246 F N -0.204 119.778 119.950 0.052 0.000 2.776 246 F HA 0.368 4.883 4.527 -0.020 0.000 0.300 246 F C 1.540 177.387 175.800 0.079 0.000 1.116 246 F CA 0.015 58.059 58.000 0.072 0.000 1.375 246 F CB 0.032 39.028 39.000 -0.007 0.000 1.109 246 F HN 0.183 nan 8.300 nan 0.000 0.585 247 A N 1.216 124.163 122.820 0.210 0.000 2.498 247 A HA 0.433 4.742 4.320 -0.020 0.000 0.239 247 A C -0.610 177.057 177.584 0.138 0.000 1.068 247 A CA 0.222 52.350 52.037 0.153 0.000 0.766 247 A CB 0.095 19.161 19.000 0.110 0.000 1.003 247 A HN 0.218 nan 8.150 nan 0.000 0.497 248 L N 3.285 124.580 121.223 0.119 0.000 2.409 248 L HA 0.561 4.889 4.340 -0.020 0.000 0.262 248 L C -1.997 174.906 176.870 0.055 0.000 0.992 248 L CA -1.308 53.591 54.840 0.099 0.000 0.817 248 L CB 2.232 44.376 42.059 0.141 0.000 1.350 248 L HN 0.595 nan 8.230 nan 0.000 0.411 249 P HA 0.058 nan 4.420 nan 0.000 0.270 249 P C 0.025 177.314 177.300 -0.018 0.000 1.223 249 P CA -0.356 62.742 63.100 -0.002 0.000 0.785 249 P CB 0.971 32.656 31.700 -0.026 0.000 0.923 250 K N 1.667 122.055 120.400 -0.019 0.000 2.063 250 K HA -0.203 4.105 4.320 -0.020 0.000 0.208 250 K C 1.739 178.305 176.600 -0.057 0.000 1.048 250 K CA 1.926 58.198 56.287 -0.024 0.000 0.928 250 K CB -0.267 32.222 32.500 -0.017 0.000 0.713 250 K HN 0.478 nan 8.250 nan 0.000 0.442 251 N N 1.128 119.777 118.700 -0.085 0.000 2.244 251 N HA -0.195 4.533 4.740 -0.020 0.000 0.183 251 N C 1.755 177.139 175.510 -0.210 0.000 1.016 251 N CA 1.341 54.313 53.050 -0.130 0.000 0.866 251 N CB -0.575 37.826 38.487 -0.142 0.000 0.980 251 N HN 0.297 nan 8.380 nan 0.000 0.430 252 L N -0.050 121.025 121.223 -0.246 0.000 2.313 252 L HA 0.037 4.365 4.340 -0.020 0.000 0.214 252 L C 2.447 179.115 176.870 -0.336 0.000 1.119 252 L CA 0.579 55.141 54.840 -0.463 0.000 0.809 252 L CB -0.301 41.523 42.059 -0.392 0.000 0.933 252 L HN 0.156 nan 8.230 nan 0.000 0.449 253 Q N -0.418 119.322 119.800 -0.100 0.000 2.123 253 Q HA -0.185 4.144 4.340 -0.020 0.000 0.199 253 Q C 2.045 178.053 176.000 0.013 0.000 0.966 253 Q CA 0.962 56.778 55.803 0.022 0.000 0.845 253 Q CB 0.047 28.805 28.738 0.032 0.000 0.907 253 Q HN 0.363 nan 8.270 nan 0.000 0.439 254 E N 0.466 120.639 120.200 -0.044 0.000 2.028 254 E HA -0.127 4.211 4.350 -0.020 0.000 0.190 254 E C 2.116 178.700 176.600 -0.026 0.000 0.984 254 E CA 0.936 57.319 56.400 -0.027 0.000 0.800 254 E CB 0.110 29.783 29.700 -0.045 0.000 0.758 254 E HN 0.135 nan 8.360 nan 0.000 0.448 255 V N 0.794 120.640 119.914 -0.113 0.000 2.332 255 V HA -0.228 3.881 4.120 -0.020 0.000 0.248 255 V C 2.176 178.321 176.094 0.084 0.000 1.055 255 V CA 1.642 63.890 62.300 -0.087 0.000 1.038 255 V CB -0.665 31.011 31.823 -0.245 0.000 0.651 255 V HN 0.243 nan 8.190 nan 0.000 0.450 256 F N 0.949 120.927 119.950 0.048 0.000 2.811 256 F HA -0.004 4.509 4.527 -0.025 0.000 0.301 256 F C 2.294 178.118 175.800 0.041 0.000 1.151 256 F CA 0.180 58.207 58.000 0.045 0.000 1.412 256 F CB -0.223 38.805 39.000 0.046 0.000 1.113 256 F HN 0.253 nan 8.300 nan 0.000 0.579 257 K N 0.233 120.750 120.400 0.195 0.000 2.089 257 K HA -0.234 4.075 4.320 -0.020 0.000 0.210 257 K C 0.332 176.998 176.600 0.110 0.000 1.048 257 K CA 2.128 58.490 56.287 0.125 0.000 0.926 257 K CB -0.406 32.141 32.500 0.078 0.000 0.714 257 K HN 0.089 nan 8.250 nan 0.000 0.448 258 D N 0.519 120.985 120.400 0.110 0.000 2.413 258 D HA 0.082 4.711 4.640 -0.020 0.000 0.237 258 D C 0.054 176.403 176.300 0.081 0.000 1.171 258 D CA 0.107 54.157 54.000 0.084 0.000 0.839 258 D CB 0.284 41.127 40.800 0.071 0.000 0.950 258 D HN 0.363 nan 8.370 nan 0.000 0.499 259 N N -0.636 118.118 118.700 0.088 0.000 1.983 259 N HA 0.073 4.801 4.740 -0.020 0.000 0.234 259 N C 0.269 175.800 175.510 0.036 0.000 1.339 259 N CA -0.133 52.947 53.050 0.051 0.000 0.826 259 N CB 1.543 40.046 38.487 0.026 0.000 1.156 259 N HN 0.121 nan 8.380 nan 0.000 0.468 260 I N 2.216 122.823 120.570 0.062 0.000 2.395 260 I HA 0.147 4.305 4.170 -0.020 0.000 0.289 260 I C -0.001 176.158 176.117 0.069 0.000 1.023 260 I CA 0.057 61.392 61.300 0.058 0.000 1.350 260 I CB 0.773 38.829 38.000 0.093 0.000 1.409 260 I HN -0.325 nan 8.210 nan 0.000 0.507 261 K N 4.825 125.266 120.400 0.069 0.000 2.358 261 K HA 0.428 4.736 4.320 -0.020 0.000 0.260 261 K C -0.564 176.093 176.600 0.094 0.000 0.956 261 K CA -0.365 55.971 56.287 0.082 0.000 0.834 261 K CB 2.114 34.669 32.500 0.093 0.000 1.102 261 K HN 0.575 nan 8.250 nan 0.000 0.431 262 S N 0.000 115.763 115.700 0.105 0.000 2.498 262 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 262 S CA 0.000 58.297 58.200 0.162 0.000 1.107 262 S CB 0.000 63.271 63.200 0.118 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517