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 2bm8_1_E DATA FIRST_RESID 2 DATA SEQUENCE NDYSRQNFQD LNLFRGLGED PAYHPPVLTD RPRDWPLDRW AEAPRDLGYS DATA SEQUENCE DFSPYQWRGL RMLKDPDTQA VYHDMLWELR PRTIVELGVY NGGSLAWFRD DATA SEQUENCE LTKIMGIDCQ VIGIDRDLSR CQIPASDMEN ITLHQGDCSD LTTFEHLREM DATA SEQUENCE AHPLIFIDNA HANTFNIMKW AVDHLLEEGD YFIIEDMIPY WYRYAPQLFS DATA SEQUENCE EYLGAFRDVL SMDMLYANAS SQLDRGVLRR VAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.410 175.510 -0.167 0.000 1.280 2 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 2 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 3 D N 0.904 121.302 120.400 -0.002 0.000 2.239 3 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 3 D C 1.908 178.213 176.300 0.008 0.000 0.993 3 D CA 1.734 55.733 54.000 -0.002 0.000 0.874 3 D CB -0.090 40.744 40.800 0.057 0.000 0.922 3 D HN 0.585 nan 8.370 nan 0.000 0.464 4 Y N -0.418 119.939 120.300 0.095 0.000 2.200 4 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 4 Y C 2.292 178.292 175.900 0.168 0.000 1.137 4 Y CA 1.323 59.553 58.100 0.216 0.000 1.163 4 Y CB -1.131 37.466 38.460 0.228 0.000 0.988 4 Y HN -0.036 nan 8.280 nan 0.000 0.518 5 S N 0.011 115.269 115.700 -0.737 0.000 2.481 5 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 5 S C 1.352 175.831 174.600 -0.201 0.000 0.996 5 S CA 0.479 58.403 58.200 -0.460 0.000 0.942 5 S CB -0.257 62.554 63.200 -0.648 0.000 0.768 5 S HN 0.529 nan 8.310 nan 0.000 0.520 6 R N 1.004 121.386 120.500 -0.198 0.000 2.886 6 R HA 0.384 4.723 4.340 -0.000 0.000 0.306 6 R C -0.883 175.316 176.300 -0.169 0.000 1.300 6 R CA -0.051 55.963 56.100 -0.143 0.000 1.441 6 R CB 0.533 30.760 30.300 -0.122 0.000 1.328 6 R HN 0.489 nan 8.270 nan 0.000 0.629 7 Q N 0.591 120.244 119.800 -0.245 0.000 2.289 7 Q HA 0.275 4.615 4.340 -0.000 0.000 0.270 7 Q C -1.436 174.178 176.000 -0.642 0.000 1.038 7 Q CA -0.702 54.839 55.803 -0.436 0.000 0.812 7 Q CB 1.636 30.046 28.738 -0.547 0.000 1.300 7 Q HN 0.189 nan 8.270 nan 0.000 0.427 8 N N 4.378 122.807 118.700 -0.451 0.000 2.420 8 N HA 0.235 4.975 4.740 -0.000 0.000 0.249 8 N C -1.222 174.100 175.510 -0.314 0.000 1.033 8 N CA 0.053 52.930 53.050 -0.289 0.000 0.944 8 N CB 0.564 38.976 38.487 -0.124 0.000 1.113 8 N HN 0.423 nan 8.380 nan 0.000 0.502 9 F N 1.663 121.635 119.950 0.036 0.000 2.350 9 F HA 0.190 4.716 4.527 -0.000 0.000 0.365 9 F C 1.284 177.106 175.800 0.037 0.000 1.122 9 F CA -0.810 57.216 58.000 0.043 0.000 1.139 9 F CB 0.764 39.789 39.000 0.041 0.000 1.220 9 F HN 0.166 nan 8.300 nan 0.000 0.499 10 Q N 1.298 121.221 119.800 0.205 0.000 2.432 10 Q HA -0.028 4.312 4.340 -0.000 0.000 0.264 10 Q C -0.420 175.641 176.000 0.101 0.000 1.035 10 Q CA -0.127 55.757 55.803 0.135 0.000 0.908 10 Q CB 0.527 29.369 28.738 0.173 0.000 1.280 10 Q HN 0.477 nan 8.270 nan 0.000 0.455 11 D N 1.342 121.740 120.400 -0.004 0.000 2.338 11 D HA 0.027 4.667 4.640 -0.000 0.000 0.255 11 D C 0.073 176.288 176.300 -0.142 0.000 1.237 11 D CA -0.117 53.852 54.000 -0.053 0.000 0.883 11 D CB 0.627 41.381 40.800 -0.077 0.000 1.087 11 D HN 0.342 nan 8.370 nan 0.000 0.485 12 L N 4.008 125.209 121.223 -0.037 0.000 2.456 12 L HA -0.016 4.324 4.340 -0.000 0.000 0.224 12 L C 1.781 178.615 176.870 -0.060 0.000 1.148 12 L CA 0.765 55.620 54.840 0.025 0.000 0.825 12 L CB -0.558 41.571 42.059 0.117 0.000 0.937 12 L HN 0.495 nan 8.230 nan 0.000 0.450 13 N N -0.793 117.843 118.700 -0.108 0.000 2.309 13 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 13 N C 1.716 177.132 175.510 -0.156 0.000 1.018 13 N CA 0.653 53.643 53.050 -0.101 0.000 0.876 13 N CB -0.049 38.389 38.487 -0.080 0.000 0.972 13 N HN 0.185 nan 8.380 nan 0.000 0.434 14 L N 0.378 121.419 121.223 -0.303 0.000 2.089 14 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 14 L C 1.655 178.352 176.870 -0.288 0.000 1.079 14 L CA 1.438 56.050 54.840 -0.379 0.000 0.758 14 L CB -1.189 40.486 42.059 -0.641 0.000 0.891 14 L HN 0.164 nan 8.230 nan 0.000 0.433 15 F N -1.249 118.699 119.950 -0.003 0.000 2.789 15 F HA 0.078 4.605 4.527 -0.000 0.000 0.300 15 F C 1.453 177.221 175.800 -0.054 0.000 1.132 15 F CA -0.431 57.562 58.000 -0.011 0.000 1.404 15 F CB -0.193 38.813 39.000 0.010 0.000 1.114 15 F HN -0.093 nan 8.300 nan 0.000 0.584 16 R N 1.354 121.884 120.500 0.051 0.000 2.486 16 R HA 0.071 4.411 4.340 -0.000 0.000 0.303 16 R C 1.128 177.417 176.300 -0.018 0.000 0.958 16 R CA 1.083 57.171 56.100 -0.020 0.000 1.077 16 R CB -0.234 30.033 30.300 -0.056 0.000 0.921 16 R HN 0.504 nan 8.270 nan 0.000 0.406 17 G N 3.391 112.194 108.800 0.005 0.000 2.159 17 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 17 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 17 G C 0.313 175.297 174.900 0.140 0.000 0.977 17 G CA 0.427 45.578 45.100 0.085 0.000 0.652 17 G HN 0.598 nan 8.290 nan 0.000 0.531 18 L N -1.450 119.861 121.223 0.147 0.000 2.688 18 L HA 0.626 4.966 4.340 -0.000 0.000 0.216 18 L C 1.389 178.381 176.870 0.203 0.000 1.036 18 L CA 0.488 55.258 54.840 -0.117 0.000 0.906 18 L CB 0.244 41.955 42.059 -0.580 0.000 1.501 18 L HN 1.346 nan 8.230 nan 0.000 0.489 19 G N 0.709 109.702 108.800 0.322 0.000 2.462 19 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.685 19 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.685 19 G C -0.275 174.655 174.900 0.049 0.000 1.295 19 G CA -0.195 45.095 45.100 0.317 0.000 0.941 19 G HN 0.163 nan 8.290 nan 0.000 0.554 20 E N -0.500 119.554 120.200 -0.243 0.000 2.299 20 E HA 0.148 4.498 4.350 -0.000 0.000 0.193 20 E C 0.099 176.537 176.600 -0.270 0.000 0.998 20 E CA 0.806 56.733 56.400 -0.788 0.000 0.851 20 E CB 0.424 29.736 29.700 -0.647 0.000 0.795 20 E HN 0.364 nan 8.360 nan 0.000 0.492 21 D N -0.463 119.945 120.400 0.013 0.000 2.736 21 D HA 0.092 4.732 4.640 -0.000 0.000 0.243 21 D C -2.060 174.325 176.300 0.142 0.000 1.304 21 D CA -2.209 51.844 54.000 0.088 0.000 0.934 21 D CB 1.666 42.516 40.800 0.083 0.000 1.382 21 D HN -0.245 nan 8.370 nan 0.000 0.571 22 P HA 0.068 nan 4.420 nan 0.000 0.226 22 P C 0.260 177.496 177.300 -0.107 0.000 1.153 22 P CA 0.153 63.145 63.100 -0.180 0.000 0.777 22 P CB 0.260 31.691 31.700 -0.450 0.000 0.794 23 A N -0.028 122.761 122.820 -0.051 0.000 2.371 23 A HA 0.238 4.558 4.320 -0.000 0.000 0.257 23 A C -0.591 176.920 177.584 -0.122 0.000 1.089 23 A CA -0.375 51.605 52.037 -0.095 0.000 0.794 23 A CB -0.309 18.614 19.000 -0.128 0.000 1.029 23 A HN 0.114 nan 8.150 nan 0.000 0.488 24 Y N 1.154 121.283 120.300 -0.286 0.000 2.304 24 Y HA 0.467 5.017 4.550 0.000 0.000 0.328 24 Y C -0.245 175.353 175.900 -0.503 0.000 1.123 24 Y CA 0.181 58.124 58.100 -0.261 0.000 1.218 24 Y CB 0.522 38.885 38.460 -0.162 0.000 1.207 24 Y HN 0.730 nan 8.280 nan 0.000 0.495 25 H N 5.980 124.551 119.070 -0.832 0.000 2.689 25 H HA 0.362 4.918 4.556 0.000 0.000 0.346 25 H C -2.402 172.277 175.328 -1.083 0.000 1.037 25 H CA -2.047 53.548 56.048 -0.756 0.000 1.234 25 H CB 1.271 30.816 29.762 -0.361 0.000 1.572 25 H HN 0.553 nan 8.280 nan 0.000 0.524 26 P HA -0.031 nan 4.420 nan 0.000 0.266 26 P C -2.238 174.852 177.300 -0.350 0.000 1.193 26 P CA -0.833 61.994 63.100 -0.454 0.000 0.770 26 P CB 0.012 31.606 31.700 -0.177 0.000 0.836 27 P HA 0.018 nan 4.420 nan 0.000 0.269 27 P C -0.773 176.337 177.300 -0.317 0.000 1.217 27 P CA 0.302 63.095 63.100 -0.512 0.000 0.783 27 P CB 0.488 31.465 31.700 -1.205 0.000 0.898 28 V N 2.987 122.772 119.914 -0.216 0.000 2.569 28 V HA 0.152 4.272 4.120 -0.000 0.000 0.301 28 V C -0.315 175.777 176.094 -0.004 0.000 1.044 28 V CA -0.968 61.277 62.300 -0.092 0.000 0.874 28 V CB 1.820 33.595 31.823 -0.080 0.000 1.002 28 V HN 0.305 nan 8.190 nan 0.000 0.424 29 L N 4.731 125.974 121.223 0.033 0.000 2.456 29 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 29 L C 1.280 178.181 176.870 0.052 0.000 1.189 29 L CA 1.038 55.924 54.840 0.078 0.000 0.846 29 L CB 1.006 43.117 42.059 0.087 0.000 1.111 29 L HN 0.777 nan 8.230 nan 0.000 0.475 30 T N 0.175 114.764 114.554 0.058 0.000 3.058 30 T HA 0.023 4.373 4.350 -0.000 0.000 0.247 30 T C 0.642 175.367 174.700 0.042 0.000 0.987 30 T CA 0.665 62.788 62.100 0.040 0.000 1.062 30 T CB 0.301 69.190 68.868 0.035 0.000 1.048 30 T HN 0.781 nan 8.240 nan 0.000 0.468 31 D N 0.512 120.944 120.400 0.053 0.000 2.479 31 D HA 0.212 4.852 4.640 -0.000 0.000 0.218 31 D C 0.230 176.588 176.300 0.096 0.000 1.177 31 D CA -0.465 53.570 54.000 0.058 0.000 0.830 31 D CB 0.344 41.171 40.800 0.044 0.000 1.014 31 D HN 0.238 nan 8.370 nan 0.000 0.503 32 R N -0.385 120.185 120.500 0.117 0.000 2.739 32 R HA 0.600 4.940 4.340 -0.000 0.000 0.271 32 R C -2.876 173.522 176.300 0.164 0.000 1.010 32 R CA -1.770 54.450 56.100 0.199 0.000 0.897 32 R CB -0.397 30.080 30.300 0.295 0.000 1.236 32 R HN -0.175 nan 8.270 nan 0.000 0.466 33 P HA 0.164 nan 4.420 nan 0.000 0.275 33 P C -0.249 177.152 177.300 0.168 0.000 1.228 33 P CA -0.504 62.664 63.100 0.115 0.000 0.786 33 P CB 1.154 32.875 31.700 0.035 0.000 0.927 34 R N 0.515 121.083 120.500 0.113 0.000 2.081 34 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 34 R C -0.071 176.316 176.300 0.145 0.000 1.131 34 R CA 1.239 57.407 56.100 0.114 0.000 0.960 34 R CB -0.016 30.328 30.300 0.073 0.000 0.856 34 R HN 0.596 nan 8.270 nan 0.000 0.436 35 D N -0.197 120.277 120.400 0.123 0.000 2.443 35 D HA 0.027 4.667 4.640 -0.000 0.000 0.221 35 D C -0.792 175.604 176.300 0.161 0.000 1.097 35 D CA -0.066 54.012 54.000 0.130 0.000 0.865 35 D CB 0.428 41.270 40.800 0.070 0.000 1.034 35 D HN 0.176 nan 8.370 nan 0.000 0.511 36 W N 4.761 126.085 121.300 0.041 0.000 2.316 36 W HA 0.218 4.878 4.660 -0.000 0.000 0.311 36 W C -2.146 174.413 176.519 0.066 0.000 1.217 36 W CA -1.694 55.676 57.345 0.042 0.000 1.199 36 W CB 1.140 30.618 29.460 0.030 0.000 1.202 36 W HN 0.192 nan 8.180 nan 0.000 0.528 37 P HA 0.021 nan 4.420 nan 0.000 0.275 37 P C 0.374 177.797 177.300 0.204 0.000 1.227 37 P CA -0.219 62.875 63.100 -0.010 0.000 0.781 37 P CB 1.424 33.032 31.700 -0.154 0.000 0.906 38 L N 2.224 123.564 121.223 0.196 0.000 2.418 38 L HA -0.051 4.289 4.340 -0.000 0.000 0.218 38 L C 1.641 178.645 176.870 0.223 0.000 1.125 38 L CA 1.504 56.499 54.840 0.258 0.000 0.835 38 L CB -1.554 40.590 42.059 0.141 0.000 0.953 38 L HN 0.410 nan 8.230 nan 0.000 0.454 39 D N -0.868 119.619 120.400 0.145 0.000 2.264 39 D HA -0.194 4.446 4.640 -0.000 0.000 0.208 39 D C 1.893 178.297 176.300 0.173 0.000 0.966 39 D CA 0.796 54.869 54.000 0.121 0.000 0.864 39 D CB -0.181 40.656 40.800 0.061 0.000 0.933 39 D HN 0.118 nan 8.370 nan 0.000 0.499 40 R N -1.209 119.428 120.500 0.228 0.000 2.586 40 R HA 0.206 4.546 4.340 -0.000 0.000 0.336 40 R C 0.616 177.236 176.300 0.534 0.000 1.060 40 R CA -0.456 55.830 56.100 0.310 0.000 1.079 40 R CB -0.407 30.009 30.300 0.192 0.000 1.317 40 R HN 0.258 nan 8.270 nan 0.000 0.568 41 W N 0.266 121.731 121.300 0.274 0.000 2.338 41 W HA -0.209 4.451 4.660 0.000 0.000 0.304 41 W C 1.604 178.166 176.519 0.072 0.000 1.212 41 W CA 2.059 59.526 57.345 0.204 0.000 1.264 41 W CB -0.012 29.521 29.460 0.121 0.000 1.142 41 W HN 0.180 nan 8.180 nan 0.000 0.512 42 A N 0.164 123.147 122.820 0.270 0.000 2.015 42 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 42 A C 1.656 179.163 177.584 -0.128 0.000 1.163 42 A CA 1.559 53.590 52.037 -0.011 0.000 0.646 42 A CB -0.656 18.476 19.000 0.219 0.000 0.806 42 A HN 0.524 nan 8.150 nan 0.000 0.448 43 E N 0.204 120.413 120.200 0.016 0.000 2.476 43 E HA 0.290 4.640 4.350 -0.000 0.000 0.191 43 E C 0.525 177.076 176.600 -0.081 0.000 1.064 43 E CA 0.029 56.453 56.400 0.040 0.000 0.866 43 E CB -0.054 29.756 29.700 0.185 0.000 0.952 43 E HN 0.577 nan 8.360 nan 0.000 0.492 44 A N 2.928 125.472 122.820 -0.460 0.000 2.371 44 A HA 0.336 4.656 4.320 -0.000 0.000 0.257 44 A C -2.214 174.905 177.584 -0.775 0.000 1.089 44 A CA -1.254 50.078 52.037 -1.175 0.000 0.794 44 A CB -0.001 18.070 19.000 -1.548 0.000 1.029 44 A HN -0.093 nan 8.150 nan 0.000 0.488 45 P HA 0.333 nan 4.420 nan 0.000 0.271 45 P C -0.019 177.052 177.300 -0.382 0.000 1.218 45 P CA -0.185 62.661 63.100 -0.422 0.000 0.780 45 P CB 0.571 32.081 31.700 -0.316 0.000 0.901 46 R N 0.599 120.937 120.500 -0.271 0.000 2.472 46 R HA 0.123 4.463 4.340 -0.000 0.000 0.279 46 R C 0.394 176.588 176.300 -0.177 0.000 0.953 46 R CA -0.029 55.930 56.100 -0.235 0.000 1.088 46 R CB 0.271 30.445 30.300 -0.210 0.000 1.197 46 R HN 0.648 nan 8.270 nan 0.000 0.536 47 D N -0.321 119.978 120.400 -0.169 0.000 2.387 47 D HA -0.012 4.628 4.640 -0.000 0.000 0.255 47 D C 1.026 177.216 176.300 -0.182 0.000 1.081 47 D CA -0.683 53.225 54.000 -0.154 0.000 0.994 47 D CB 1.397 42.118 40.800 -0.131 0.000 1.127 47 D HN -0.255 nan 8.370 nan 0.000 0.513 48 L N 0.782 121.865 121.223 -0.233 0.000 2.081 48 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 48 L C 2.100 178.748 176.870 -0.369 0.000 1.080 48 L CA 2.646 57.255 54.840 -0.384 0.000 0.754 48 L CB -1.509 40.193 42.059 -0.596 0.000 0.893 48 L HN 1.011 nan 8.230 nan 0.000 0.433 49 G N -2.939 105.720 108.800 -0.234 0.000 2.176 49 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 49 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 49 G C 0.196 175.123 174.900 0.045 0.000 0.979 49 G CA 0.607 45.666 45.100 -0.068 0.000 0.641 49 G HN 0.606 nan 8.290 nan 0.000 0.530 50 Y N -1.482 118.804 120.300 -0.023 0.000 2.840 50 Y HA 0.807 5.357 4.550 -0.000 0.000 0.324 50 Y C 0.022 175.912 175.900 -0.017 0.000 1.378 50 Y CA -1.061 57.027 58.100 -0.021 0.000 1.077 50 Y CB 0.575 39.020 38.460 -0.025 0.000 1.361 50 Y HN 0.631 nan 8.280 nan 0.000 0.459 51 S N 0.544 116.399 115.700 0.258 0.000 2.523 51 S HA 0.217 4.687 4.470 -0.000 0.000 0.275 51 S C -0.142 174.570 174.600 0.187 0.000 1.281 51 S CA -0.113 58.179 58.200 0.154 0.000 1.050 51 S CB -0.051 63.237 63.200 0.146 0.000 0.937 51 S HN 0.740 nan 8.310 nan 0.000 0.492 52 D N 4.291 124.737 120.400 0.077 0.000 2.370 52 D HA 0.027 4.667 4.640 -0.000 0.000 0.230 52 D C 0.934 177.289 176.300 0.090 0.000 1.143 52 D CA -0.340 53.681 54.000 0.036 0.000 0.834 52 D CB -0.532 40.252 40.800 -0.027 0.000 0.944 52 D HN 0.600 nan 8.370 nan 0.000 0.504 53 F N 0.979 120.932 119.950 0.004 0.000 2.011 53 F HA -0.109 4.418 4.527 0.000 0.000 0.296 53 F C 0.550 176.359 175.800 0.015 0.000 1.144 53 F CA 0.874 58.881 58.000 0.012 0.000 1.185 53 F CB 0.189 39.196 39.000 0.013 0.000 0.961 53 F HN -0.028 nan 8.300 nan 0.000 0.485 54 S N 0.964 116.264 115.700 -0.667 0.000 2.312 54 S HA 0.280 4.750 4.470 -0.000 0.000 0.173 54 S C -2.027 172.364 174.600 -0.348 0.000 1.488 54 S CA -0.931 56.913 58.200 -0.595 0.000 1.239 54 S CB 1.064 63.744 63.200 -0.867 0.000 1.215 54 S HN 0.197 nan 8.310 nan 0.000 0.438 55 P HA 0.145 nan 4.420 nan 0.000 0.249 55 P C -0.456 176.672 177.300 -0.286 0.000 1.229 55 P CA 0.068 62.972 63.100 -0.327 0.000 0.788 55 P CB -0.080 31.447 31.700 -0.287 0.000 1.072 56 Y N 1.105 121.406 120.300 0.002 0.000 2.320 56 Y HA 0.393 4.943 4.550 0.000 0.000 0.324 56 Y C 1.318 177.142 175.900 -0.126 0.000 1.190 56 Y CA -0.700 57.367 58.100 -0.053 0.000 1.215 56 Y CB 1.217 39.617 38.460 -0.101 0.000 1.221 56 Y HN -0.036 nan 8.280 nan 0.000 0.486 57 Q N 1.370 121.143 119.800 -0.045 0.000 2.615 57 Q HA 0.459 4.799 4.340 -0.000 0.000 0.298 57 Q C -1.905 174.071 176.000 -0.039 0.000 1.023 57 Q CA -1.121 54.515 55.803 -0.278 0.000 0.768 57 Q CB 2.860 31.004 28.738 -0.990 0.000 1.500 57 Q HN 0.809 nan 8.270 nan 0.000 0.441 58 W N 1.666 122.803 121.300 -0.271 0.000 2.835 58 W HA 0.372 5.032 4.660 -0.000 0.000 0.326 58 W C -0.945 175.498 176.519 -0.126 0.000 1.024 58 W CA -0.530 56.727 57.345 -0.147 0.000 1.267 58 W CB 1.082 30.499 29.460 -0.071 0.000 1.267 58 W HN 0.946 nan 8.180 nan 0.000 0.412 59 R N 3.451 123.559 120.500 -0.654 0.000 3.336 59 R HA -0.205 4.135 4.340 -0.000 0.000 0.260 59 R C 0.923 177.054 176.300 -0.281 0.000 1.032 59 R CA 1.420 57.203 56.100 -0.528 0.000 0.693 59 R CB -1.800 28.124 30.300 -0.628 0.000 1.134 59 R HN 1.161 nan 8.270 nan 0.000 0.433 60 G N -0.775 107.863 108.800 -0.271 0.000 2.162 60 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.260 60 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.260 60 G C 0.155 174.982 174.900 -0.121 0.000 0.976 60 G CA 0.525 45.527 45.100 -0.164 0.000 0.655 60 G HN 0.308 nan 8.290 nan 0.000 0.533 61 L N -0.110 121.025 121.223 -0.147 0.000 2.334 61 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 61 L C 1.080 177.892 176.870 -0.096 0.000 1.013 61 L CA -1.260 53.546 54.840 -0.057 0.000 0.816 61 L CB 1.271 43.343 42.059 0.022 0.000 1.278 61 L HN 0.010 nan 8.230 nan 0.000 0.431 62 R N 2.009 122.504 120.500 -0.008 0.000 2.491 62 R HA 0.345 4.685 4.340 -0.000 0.000 0.283 62 R C -0.654 175.651 176.300 0.007 0.000 1.072 62 R CA -0.126 55.990 56.100 0.027 0.000 1.048 62 R CB 0.650 31.020 30.300 0.117 0.000 0.983 62 R HN 0.425 nan 8.270 nan 0.000 0.450 63 M N 4.440 124.032 119.600 -0.015 0.000 2.125 63 M HA 0.167 4.647 4.480 -0.000 0.000 0.321 63 M C 0.580 176.858 176.300 -0.037 0.000 0.983 63 M CA -0.258 55.002 55.300 -0.067 0.000 0.934 63 M CB 1.817 34.331 32.600 -0.143 0.000 1.542 63 M HN 0.598 nan 8.290 nan 0.000 0.424 64 L N 1.704 122.895 121.223 -0.052 0.000 2.416 64 L HA 0.095 4.435 4.340 -0.000 0.000 0.216 64 L C 0.730 177.558 176.870 -0.070 0.000 1.098 64 L CA 0.538 55.351 54.840 -0.045 0.000 0.840 64 L CB -0.028 42.029 42.059 -0.003 0.000 0.981 64 L HN 0.528 nan 8.230 nan 0.000 0.462 65 K N 2.063 122.370 120.400 -0.154 0.000 2.339 65 K HA 0.115 4.435 4.320 -0.000 0.000 0.286 65 K C -0.588 175.834 176.600 -0.297 0.000 1.050 65 K CA -0.387 55.776 56.287 -0.207 0.000 0.956 65 K CB 0.613 32.926 32.500 -0.311 0.000 0.990 65 K HN 0.061 nan 8.250 nan 0.000 0.475 66 D N 2.883 123.130 120.400 -0.255 0.000 2.383 66 D HA 0.090 4.730 4.640 -0.000 0.000 0.248 66 D C -1.937 174.046 176.300 -0.529 0.000 1.170 66 D CA -1.980 51.739 54.000 -0.468 0.000 0.977 66 D CB 0.279 40.939 40.800 -0.234 0.000 1.120 66 D HN 0.064 nan 8.370 nan 0.000 0.481 67 P HA -0.168 nan 4.420 nan 0.000 0.216 67 P C 0.616 177.774 177.300 -0.236 0.000 1.150 67 P CA 1.310 64.157 63.100 -0.422 0.000 0.843 67 P CB 0.073 31.554 31.700 -0.365 0.000 0.787 68 D N -1.226 119.060 120.400 -0.190 0.000 2.097 68 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 68 D C 1.781 178.016 176.300 -0.109 0.000 0.989 68 D CA 1.538 55.472 54.000 -0.109 0.000 0.827 68 D CB -0.923 39.831 40.800 -0.078 0.000 0.966 68 D HN 0.182 nan 8.370 nan 0.000 0.456 69 T N 1.483 115.953 114.554 -0.140 0.000 2.788 69 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 69 T C 2.031 176.677 174.700 -0.090 0.000 1.044 69 T CA 1.026 63.048 62.100 -0.130 0.000 1.139 69 T CB -0.199 68.610 68.868 -0.100 0.000 0.867 69 T HN 0.235 nan 8.240 nan 0.000 0.454 70 Q N 0.492 120.172 119.800 -0.200 0.000 2.170 70 Q HA -0.009 4.331 4.340 -0.000 0.000 0.203 70 Q C 2.650 178.744 176.000 0.157 0.000 0.976 70 Q CA 1.347 57.032 55.803 -0.196 0.000 0.858 70 Q CB -0.269 28.186 28.738 -0.473 0.000 0.907 70 Q HN 0.575 nan 8.270 nan 0.000 0.433 71 A N 0.082 122.937 122.820 0.059 0.000 1.929 71 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 71 A C 2.291 179.920 177.584 0.075 0.000 1.176 71 A CA 0.919 53.017 52.037 0.102 0.000 0.628 71 A CB -0.458 18.563 19.000 0.035 0.000 0.816 71 A HN 0.190 nan 8.150 nan 0.000 0.444 72 V N -1.407 118.504 119.914 -0.004 0.000 2.261 72 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 72 V C 2.332 178.326 176.094 -0.167 0.000 1.047 72 V CA 2.025 64.258 62.300 -0.113 0.000 1.015 72 V CB -1.102 30.584 31.823 -0.228 0.000 0.642 72 V HN 0.684 nan 8.190 nan 0.000 0.446 73 Y N -0.494 119.816 120.300 0.016 0.000 2.293 73 Y HA -0.246 4.304 4.550 -0.000 0.000 0.291 73 Y C 2.627 178.609 175.900 0.137 0.000 1.137 73 Y CA 1.861 60.013 58.100 0.087 0.000 1.202 73 Y CB -0.293 38.370 38.460 0.340 0.000 0.990 73 Y HN 0.395 nan 8.280 nan 0.000 0.537 74 H N 0.063 119.267 119.070 0.223 0.000 2.293 74 H HA -0.189 4.367 4.556 -0.000 0.000 0.300 74 H C 1.442 176.830 175.328 0.100 0.000 1.082 74 H CA 1.514 57.621 56.048 0.099 0.000 1.308 74 H CB 0.100 29.909 29.762 0.078 0.000 1.375 74 H HN 0.260 nan 8.280 nan 0.000 0.495 75 D N 0.593 120.976 120.400 -0.028 0.000 2.149 75 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 75 D C 2.359 178.705 176.300 0.078 0.000 0.990 75 D CA 1.075 55.064 54.000 -0.017 0.000 0.839 75 D CB -0.381 40.469 40.800 0.083 0.000 0.948 75 D HN 0.470 nan 8.370 nan 0.000 0.460 76 M N -0.188 119.307 119.600 -0.176 0.000 2.086 76 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 76 M C 1.618 177.910 176.300 -0.013 0.000 1.067 76 M CA 1.118 56.235 55.300 -0.304 0.000 1.116 76 M CB 0.071 32.339 32.600 -0.553 0.000 1.348 76 M HN -0.026 nan 8.290 nan 0.000 0.407 77 L N -0.612 120.664 121.223 0.090 0.000 2.093 77 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 77 L C 2.115 179.102 176.870 0.195 0.000 1.085 77 L CA 1.701 56.617 54.840 0.126 0.000 0.755 77 L CB -1.302 40.839 42.059 0.137 0.000 0.904 77 L HN 0.582 nan 8.230 nan 0.000 0.435 78 W N 0.689 122.031 121.300 0.069 0.000 2.388 78 W HA -0.203 4.457 4.660 -0.000 0.000 0.294 78 W C 2.260 178.814 176.519 0.059 0.000 1.212 78 W CA 1.734 59.119 57.345 0.066 0.000 1.271 78 W CB 0.254 29.734 29.460 0.034 0.000 1.126 78 W HN 0.423 nan 8.180 nan 0.000 0.535 79 E N 0.242 120.511 120.200 0.114 0.000 2.075 79 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 79 E C 2.403 179.018 176.600 0.026 0.000 0.969 79 E CA 0.632 57.062 56.400 0.050 0.000 0.815 79 E CB -0.704 29.117 29.700 0.201 0.000 0.776 79 E HN 0.188 nan 8.360 nan 0.000 0.457 80 L N 0.760 122.032 121.223 0.081 0.000 2.131 80 L HA 0.058 4.398 4.340 -0.000 0.000 0.206 80 L C 0.464 177.350 176.870 0.026 0.000 1.087 80 L CA 0.839 55.736 54.840 0.095 0.000 0.767 80 L CB -0.098 42.050 42.059 0.148 0.000 0.917 80 L HN 0.211 nan 8.230 nan 0.000 0.441 81 R N -0.275 120.216 120.500 -0.014 0.000 3.188 81 R HA -0.134 4.206 4.340 -0.000 0.000 0.247 81 R C -2.275 174.018 176.300 -0.012 0.000 0.918 81 R CA -0.093 55.983 56.100 -0.041 0.000 0.629 81 R CB -1.768 28.469 30.300 -0.105 0.000 1.087 81 R HN 0.347 nan 8.270 nan 0.000 0.462 82 P HA 0.005 nan 4.420 nan 0.000 0.272 82 P C 0.149 177.435 177.300 -0.024 0.000 1.223 82 P CA -0.131 62.969 63.100 0.001 0.000 0.784 82 P CB 0.686 32.375 31.700 -0.018 0.000 0.923 83 R N 0.188 120.675 120.500 -0.021 0.000 2.223 83 R HA 0.178 4.518 4.340 -0.000 0.000 0.198 83 R C 0.405 176.669 176.300 -0.060 0.000 0.984 83 R CA 0.765 56.844 56.100 -0.035 0.000 1.018 83 R CB -0.244 30.044 30.300 -0.021 0.000 0.945 83 R HN 0.501 nan 8.270 nan 0.000 0.479 84 T N 0.780 115.288 114.554 -0.077 0.000 2.900 84 T HA 0.609 4.959 4.350 -0.000 0.000 0.295 84 T C -0.371 174.254 174.700 -0.125 0.000 1.044 84 T CA -0.427 61.617 62.100 -0.094 0.000 0.995 84 T CB 2.408 71.219 68.868 -0.095 0.000 1.072 84 T HN -0.108 nan 8.240 nan 0.000 0.473 85 I N 2.293 122.753 120.570 -0.182 0.000 2.500 85 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 85 I C -0.946 175.002 176.117 -0.281 0.000 1.063 85 I CA -0.971 60.137 61.300 -0.320 0.000 1.062 85 I CB 2.001 39.653 38.000 -0.580 0.000 1.223 85 I HN 0.290 nan 8.210 nan 0.000 0.435 86 V N 5.579 125.333 119.914 -0.265 0.000 2.435 86 V HA 0.415 4.535 4.120 -0.000 0.000 0.290 86 V C -0.082 175.744 176.094 -0.446 0.000 1.030 86 V CA -0.633 61.498 62.300 -0.282 0.000 0.881 86 V CB 1.910 33.612 31.823 -0.201 0.000 0.983 86 V HN 0.569 nan 8.190 nan 0.000 0.445 87 E N 4.075 124.076 120.200 -0.330 0.000 2.155 87 E HA 0.414 4.764 4.350 -0.000 0.000 0.264 87 E C -1.085 175.368 176.600 -0.246 0.000 0.886 87 E CA -0.467 55.766 56.400 -0.279 0.000 0.752 87 E CB 2.331 31.960 29.700 -0.119 0.000 1.133 87 E HN 0.532 nan 8.360 nan 0.000 0.414 88 L N 2.425 123.466 121.223 -0.304 0.000 2.260 88 L HA 0.412 4.751 4.340 -0.000 0.000 0.289 88 L C 0.323 177.158 176.870 -0.058 0.000 1.057 88 L CA 0.146 54.907 54.840 -0.133 0.000 0.811 88 L CB 0.674 42.682 42.059 -0.084 0.000 1.184 88 L HN 0.741 nan 8.230 nan 0.000 0.429 89 G N 3.198 111.998 108.800 0.000 0.000 3.421 89 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 89 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 89 G C -0.343 174.588 174.900 0.052 0.000 1.056 89 G CA -0.436 44.692 45.100 0.045 0.000 0.891 89 G HN 0.431 nan 8.290 nan 0.000 0.514 90 V N 3.567 123.533 119.914 0.086 0.000 2.996 90 V HA 0.270 4.390 4.120 -0.000 0.000 0.235 90 V C 1.538 177.733 176.094 0.169 0.000 1.205 90 V CA 1.923 64.275 62.300 0.087 0.000 1.225 90 V CB -0.979 30.870 31.823 0.043 0.000 0.995 90 V HN 1.749 nan 8.190 nan 0.000 0.484 91 Y N 2.726 123.048 120.300 0.036 0.000 2.798 91 Y HA -0.500 4.050 4.550 -0.000 0.000 0.472 91 Y C 1.801 177.726 175.900 0.043 0.000 1.128 91 Y CA 2.439 60.569 58.100 0.049 0.000 2.775 91 Y CB -1.536 36.960 38.460 0.061 0.000 1.152 91 Y HN 0.512 nan 8.280 nan 0.000 0.616 92 N N 1.905 120.426 118.700 -0.299 0.000 2.353 92 N HA 0.189 4.929 4.740 -0.000 0.000 0.185 92 N C 1.546 176.996 175.510 -0.100 0.000 1.098 92 N CA 1.426 54.284 53.050 -0.320 0.000 0.872 92 N CB 0.451 38.705 38.487 -0.388 0.000 0.970 92 N HN 1.488 nan 8.380 nan 0.000 0.467 93 G N -0.340 108.449 108.800 -0.018 0.000 2.159 93 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 93 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 93 G C 1.018 175.941 174.900 0.037 0.000 0.977 93 G CA 0.538 45.646 45.100 0.014 0.000 0.652 93 G HN 0.638 nan 8.290 nan 0.000 0.531 94 G N 1.167 109.986 108.800 0.032 0.000 2.491 94 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 94 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 94 G C 2.187 177.108 174.900 0.036 0.000 1.180 94 G CA 2.464 47.593 45.100 0.048 0.000 0.774 94 G HN 1.635 nan 8.290 nan 0.000 0.562 95 S N 0.339 116.037 115.700 -0.004 0.000 2.402 95 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 95 S C 2.237 176.892 174.600 0.091 0.000 1.021 95 S CA 1.040 59.207 58.200 -0.055 0.000 0.974 95 S CB -0.269 62.893 63.200 -0.064 0.000 0.800 95 S HN 0.069 nan 8.310 nan 0.000 0.484 96 L N 2.283 123.584 121.223 0.129 0.000 2.042 96 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 96 L C 3.001 179.943 176.870 0.119 0.000 1.076 96 L CA 1.518 56.446 54.840 0.146 0.000 0.749 96 L CB -1.795 40.306 42.059 0.071 0.000 0.893 96 L HN 0.464 nan 8.230 nan 0.000 0.432 97 A N -2.002 120.886 122.820 0.113 0.000 1.930 97 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 97 A C 2.171 179.832 177.584 0.127 0.000 1.175 97 A CA 1.294 53.420 52.037 0.149 0.000 0.627 97 A CB -1.028 18.104 19.000 0.219 0.000 0.815 97 A HN 0.566 nan 8.150 nan 0.000 0.443 98 W N -0.216 120.921 121.300 -0.272 0.000 2.380 98 W HA -0.147 4.513 4.660 0.000 0.000 0.317 98 W C 1.854 178.068 176.519 -0.508 0.000 1.196 98 W CA 1.862 58.742 57.345 -0.776 0.000 1.307 98 W CB -0.733 28.106 29.460 -1.036 0.000 1.157 98 W HN 0.295 nan 8.180 nan 0.000 0.483 99 F N 0.541 120.298 119.950 -0.322 0.000 2.120 99 F HA -0.300 4.227 4.527 -0.000 0.000 0.300 99 F C 2.868 178.449 175.800 -0.366 0.000 1.095 99 F CA 1.918 59.646 58.000 -0.453 0.000 1.249 99 F CB -0.634 38.224 39.000 -0.236 0.000 0.995 99 F HN -0.178 nan 8.300 nan 0.000 0.480 100 R N 0.947 121.438 120.500 -0.016 0.000 2.070 100 R HA -0.161 4.178 4.340 -0.000 0.000 0.233 100 R C 1.721 177.979 176.300 -0.070 0.000 1.137 100 R CA 2.106 58.188 56.100 -0.029 0.000 0.945 100 R CB -0.843 29.464 30.300 0.011 0.000 0.845 100 R HN 0.194 nan 8.270 nan 0.000 0.430 101 D N 0.799 121.158 120.400 -0.069 0.000 2.116 101 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 101 D C 1.970 178.184 176.300 -0.144 0.000 0.998 101 D CA 0.974 54.961 54.000 -0.021 0.000 0.836 101 D CB -0.260 40.661 40.800 0.201 0.000 0.951 101 D HN 0.120 nan 8.370 nan 0.000 0.449 102 L N 0.715 121.699 121.223 -0.399 0.000 2.017 102 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 102 L C 2.639 179.371 176.870 -0.231 0.000 1.073 102 L CA 1.853 56.414 54.840 -0.464 0.000 0.745 102 L CB -1.026 40.493 42.059 -0.899 0.000 0.894 102 L HN 0.178 nan 8.230 nan 0.000 0.432 103 T N -2.614 111.834 114.554 -0.177 0.000 2.788 103 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 103 T C 1.864 176.542 174.700 -0.038 0.000 1.044 103 T CA 1.500 63.555 62.100 -0.074 0.000 1.139 103 T CB -0.393 68.436 68.868 -0.065 0.000 0.867 103 T HN 0.233 nan 8.240 nan 0.000 0.454 104 K N 1.804 122.177 120.400 -0.044 0.000 2.057 104 K HA 0.058 4.378 4.320 -0.000 0.000 0.207 104 K C 2.150 178.750 176.600 -0.000 0.000 1.049 104 K CA 1.438 57.716 56.287 -0.015 0.000 0.931 104 K CB -0.794 31.700 32.500 -0.010 0.000 0.714 104 K HN 0.502 nan 8.250 nan 0.000 0.440 105 I N 0.453 121.016 120.570 -0.011 0.000 2.493 105 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 105 I C 2.155 178.301 176.117 0.048 0.000 1.160 105 I CA 1.079 62.384 61.300 0.007 0.000 1.445 105 I CB -0.231 37.760 38.000 -0.014 0.000 1.086 105 I HN 0.223 nan 8.210 nan 0.000 0.433 106 M N 0.001 119.642 119.600 0.069 0.000 2.595 106 M HA 0.126 4.606 4.480 -0.000 0.000 0.248 106 M C 1.533 177.918 176.300 0.143 0.000 1.119 106 M CA 0.830 56.247 55.300 0.195 0.000 1.079 106 M CB 0.193 32.941 32.600 0.246 0.000 1.472 106 M HN 0.462 nan 8.290 nan 0.000 0.501 107 G N 1.555 110.396 108.800 0.069 0.000 2.159 107 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 107 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 107 G C 0.096 175.002 174.900 0.010 0.000 0.977 107 G CA -0.303 44.819 45.100 0.038 0.000 0.652 107 G HN 0.463 nan 8.290 nan 0.000 0.531 108 I N 1.662 122.236 120.570 0.006 0.000 2.337 108 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 108 I C 0.238 176.346 176.117 -0.016 0.000 1.046 108 I CA -0.596 60.695 61.300 -0.014 0.000 1.324 108 I CB 1.076 39.067 38.000 -0.015 0.000 1.409 108 I HN 0.052 nan 8.210 nan 0.000 0.494 109 D N 6.877 127.268 120.400 -0.016 0.000 2.398 109 D HA 0.031 4.671 4.640 -0.000 0.000 0.250 109 D C -0.989 175.298 176.300 -0.023 0.000 1.287 109 D CA 0.128 54.119 54.000 -0.016 0.000 0.992 109 D CB 0.300 41.094 40.800 -0.011 0.000 1.071 109 D HN 0.431 nan 8.370 nan 0.000 0.514 110 C N 4.672 123.955 119.300 -0.030 0.000 2.364 110 C HA 0.467 4.927 4.460 -0.000 0.000 0.324 110 C C -0.487 174.476 174.990 -0.045 0.000 1.234 110 C CA -0.776 58.216 59.018 -0.043 0.000 1.417 110 C CB 0.742 28.448 27.740 -0.057 0.000 2.101 110 C HN 0.600 nan 8.230 nan 0.000 0.466 111 Q N 3.523 123.294 119.800 -0.048 0.000 2.294 111 Q HA 0.559 4.899 4.340 -0.000 0.000 0.257 111 Q C -0.811 175.148 176.000 -0.069 0.000 0.955 111 Q CA 0.044 55.820 55.803 -0.046 0.000 0.936 111 Q CB 1.145 29.863 28.738 -0.033 0.000 1.188 111 Q HN 0.677 nan 8.270 nan 0.000 0.420 112 V N 6.458 126.332 119.914 -0.066 0.000 2.407 112 V HA 0.435 4.555 4.120 -0.000 0.000 0.278 112 V C -0.002 176.042 176.094 -0.083 0.000 1.037 112 V CA -0.479 61.769 62.300 -0.088 0.000 0.900 112 V CB 1.119 32.912 31.823 -0.050 0.000 0.983 112 V HN 0.732 nan 8.190 nan 0.000 0.459 113 I N 3.694 124.204 120.570 -0.099 0.000 2.441 113 I HA 0.715 4.885 4.170 -0.000 0.000 0.295 113 I C 0.610 176.662 176.117 -0.109 0.000 0.994 113 I CA -0.222 61.019 61.300 -0.098 0.000 1.144 113 I CB 2.021 39.998 38.000 -0.039 0.000 1.314 113 I HN 0.712 nan 8.210 nan 0.000 0.445 114 G N 6.749 115.478 108.800 -0.117 0.000 2.513 114 G HA2 0.813 4.773 3.960 -0.000 0.000 0.317 114 G HA3 0.813 4.773 3.960 -0.000 0.000 0.317 114 G C -1.021 173.831 174.900 -0.080 0.000 1.277 114 G CA -0.415 44.632 45.100 -0.089 0.000 0.955 114 G HN 0.460 nan 8.290 nan 0.000 0.484 115 I N 1.681 122.221 120.570 -0.050 0.000 2.534 115 I HA 0.472 4.641 4.170 -0.000 0.000 0.288 115 I C -1.506 174.602 176.117 -0.016 0.000 1.077 115 I CA -0.701 60.581 61.300 -0.029 0.000 1.051 115 I CB 2.591 40.565 38.000 -0.042 0.000 1.234 115 I HN 0.327 nan 8.210 nan 0.000 0.425 116 D N 3.756 124.151 120.400 -0.009 0.000 2.663 116 D HA 0.212 4.852 4.640 -0.000 0.000 0.233 116 D C 0.350 176.653 176.300 0.006 0.000 1.240 116 D CA -0.528 53.480 54.000 0.014 0.000 0.774 116 D CB 2.317 43.139 40.800 0.037 0.000 1.443 116 D HN 0.657 nan 8.370 nan 0.000 0.441 117 R N 0.740 121.249 120.500 0.016 0.000 2.148 117 R HA 0.034 4.374 4.340 -0.000 0.000 0.223 117 R C 0.166 176.477 176.300 0.018 0.000 1.088 117 R CA 0.827 56.932 56.100 0.009 0.000 0.985 117 R CB 0.106 30.416 30.300 0.017 0.000 0.880 117 R HN 0.066 nan 8.270 nan 0.000 0.451 118 D N 0.026 120.446 120.400 0.034 0.000 2.389 118 D HA 0.187 4.827 4.640 -0.000 0.000 0.256 118 D C -0.004 176.322 176.300 0.043 0.000 1.239 118 D CA -0.491 53.533 54.000 0.040 0.000 0.925 118 D CB 1.147 41.980 40.800 0.055 0.000 1.145 118 D HN 0.105 nan 8.370 nan 0.000 0.542 119 L N 2.074 123.312 121.223 0.024 0.000 2.599 119 L HA 0.050 4.390 4.340 -0.000 0.000 0.230 119 L C 2.141 179.016 176.870 0.008 0.000 1.141 119 L CA 0.334 55.182 54.840 0.014 0.000 0.877 119 L CB -0.148 41.912 42.059 0.002 0.000 1.009 119 L HN 0.349 nan 8.230 nan 0.000 0.447 120 S N -0.253 115.458 115.700 0.017 0.000 2.481 120 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 120 S C 1.855 176.455 174.600 0.000 0.000 0.996 120 S CA 0.389 58.596 58.200 0.012 0.000 0.942 120 S CB -0.118 63.095 63.200 0.022 0.000 0.768 120 S HN 0.398 nan 8.310 nan 0.000 0.520 121 R N 0.100 120.595 120.500 -0.008 0.000 2.317 121 R HA 0.330 4.670 4.340 -0.000 0.000 0.208 121 R C 0.671 176.891 176.300 -0.133 0.000 0.914 121 R CA -0.001 56.058 56.100 -0.069 0.000 1.060 121 R CB -0.846 29.401 30.300 -0.087 0.000 1.015 121 R HN 0.437 nan 8.270 nan 0.000 0.498 122 C N 1.726 120.978 119.300 -0.080 0.000 2.634 122 C HA 0.029 4.489 4.460 -0.000 0.000 0.418 122 C C 1.106 176.053 174.990 -0.071 0.000 1.373 122 C CA 0.002 58.974 59.018 -0.077 0.000 1.756 122 C CB 0.132 27.848 27.740 -0.040 0.000 2.589 122 C HN 0.509 nan 8.230 nan 0.000 0.602 123 Q N 4.005 123.759 119.800 -0.076 0.000 2.247 123 Q HA 0.284 4.624 4.340 -0.000 0.000 0.211 123 Q C 0.153 176.133 176.000 -0.033 0.000 0.861 123 Q CA 0.239 56.006 55.803 -0.059 0.000 0.949 123 Q CB 0.171 28.865 28.738 -0.075 0.000 1.115 123 Q HN 0.796 nan 8.270 nan 0.000 0.507 124 I N 4.063 124.620 120.570 -0.022 0.000 2.505 124 I HA 0.050 4.220 4.170 -0.000 0.000 0.287 124 I C -1.909 174.203 176.117 -0.010 0.000 1.104 124 I CA -1.554 59.743 61.300 -0.005 0.000 1.387 124 I CB 0.149 38.153 38.000 0.006 0.000 1.404 124 I HN -0.202 nan 8.210 nan 0.000 0.528 125 P HA -0.012 nan 4.420 nan 0.000 0.266 125 P C 0.467 177.762 177.300 -0.007 0.000 1.195 125 P CA -0.057 63.037 63.100 -0.010 0.000 0.768 125 P CB 0.848 32.541 31.700 -0.012 0.000 0.838 126 A N 2.771 125.586 122.820 -0.008 0.000 2.019 126 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 126 A C 2.148 179.728 177.584 -0.005 0.000 1.164 126 A CA 1.853 53.886 52.037 -0.007 0.000 0.644 126 A CB -1.503 17.493 19.000 -0.007 0.000 0.805 126 A HN 0.623 nan 8.150 nan 0.000 0.449 127 S N 1.097 116.793 115.700 -0.006 0.000 2.402 127 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 127 S C 0.738 175.335 174.600 -0.004 0.000 1.030 127 S CA 1.240 59.436 58.200 -0.006 0.000 1.003 127 S CB -0.444 62.750 63.200 -0.009 0.000 0.813 127 S HN 0.744 nan 8.310 nan 0.000 0.477 128 D N -0.413 119.987 120.400 -0.001 0.000 2.795 128 D HA 0.276 4.916 4.640 -0.000 0.000 0.335 128 D C 0.171 176.477 176.300 0.011 0.000 1.262 128 D CA -0.415 53.589 54.000 0.006 0.000 0.885 128 D CB 0.404 41.210 40.800 0.011 0.000 1.047 128 D HN 0.240 nan 8.370 nan 0.000 0.500 129 M N 0.238 119.840 119.600 0.004 0.000 2.333 129 M HA 0.112 4.592 4.480 -0.000 0.000 0.257 129 M C 0.552 176.850 176.300 -0.002 0.000 1.078 129 M CA -0.194 55.106 55.300 0.001 0.000 1.005 129 M CB -0.097 32.499 32.600 -0.007 0.000 1.444 129 M HN 0.281 nan 8.290 nan 0.000 0.496 130 E N 2.002 122.202 120.200 0.000 0.000 2.653 130 E HA -0.182 4.168 4.350 -0.000 0.000 0.264 130 E C 0.139 176.736 176.600 -0.005 0.000 0.949 130 E CA 0.457 56.856 56.400 -0.002 0.000 0.953 130 E CB 0.278 29.979 29.700 0.001 0.000 0.925 130 E HN 0.271 nan 8.360 nan 0.000 0.475 131 N N 2.029 120.723 118.700 -0.010 0.000 2.714 131 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 131 N C -1.169 174.326 175.510 -0.023 0.000 1.117 131 N CA 1.296 54.337 53.050 -0.016 0.000 0.719 131 N CB -1.050 37.428 38.487 -0.015 0.000 1.081 131 N HN 0.441 nan 8.380 nan 0.000 0.557 132 I N 0.327 120.881 120.570 -0.026 0.000 2.410 132 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 132 I C 0.168 176.247 176.117 -0.064 0.000 1.009 132 I CA -0.366 60.910 61.300 -0.039 0.000 1.111 132 I CB 2.060 40.046 38.000 -0.023 0.000 1.262 132 I HN -0.221 nan 8.210 nan 0.000 0.443 133 T N 6.778 121.272 114.554 -0.101 0.000 2.859 133 T HA 0.648 4.998 4.350 -0.000 0.000 0.281 133 T C -0.622 173.918 174.700 -0.266 0.000 1.005 133 T CA -0.414 61.581 62.100 -0.174 0.000 1.025 133 T CB 1.505 70.266 68.868 -0.177 0.000 0.977 133 T HN 0.106 nan 8.240 nan 0.000 0.458 134 L N 4.046 125.078 121.223 -0.319 0.000 2.385 134 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 134 L C -0.474 176.162 176.870 -0.389 0.000 0.990 134 L CA -0.592 54.079 54.840 -0.281 0.000 0.821 134 L CB 1.588 43.572 42.059 -0.125 0.000 1.279 134 L HN 0.638 nan 8.230 nan 0.000 0.412 135 H N 1.910 120.956 119.070 -0.040 0.000 2.621 135 H HA 0.469 5.025 4.556 -0.000 0.000 0.360 135 H C -0.978 174.309 175.328 -0.068 0.000 1.163 135 H CA -0.668 55.347 56.048 -0.055 0.000 1.194 135 H CB 2.206 31.919 29.762 -0.081 0.000 1.649 135 H HN 0.485 nan 8.280 nan 0.000 0.532 136 Q N 0.773 120.617 119.800 0.074 0.000 2.307 136 Q HA 0.571 4.911 4.340 -0.000 0.000 0.262 136 Q C -0.703 175.265 176.000 -0.052 0.000 0.961 136 Q CA -0.695 55.110 55.803 0.003 0.000 0.882 136 Q CB 1.488 30.229 28.738 0.004 0.000 1.264 136 Q HN 0.965 nan 8.270 nan 0.000 0.446 137 G N 2.391 111.146 108.800 -0.076 0.000 2.442 137 G HA2 0.143 4.103 3.960 -0.000 0.000 0.296 137 G HA3 0.143 4.103 3.960 -0.000 0.000 0.296 137 G C -1.867 172.971 174.900 -0.103 0.000 1.564 137 G CA -0.868 44.155 45.100 -0.128 0.000 0.828 137 G HN 0.564 nan 8.290 nan 0.000 0.571 138 D N -0.308 120.041 120.400 -0.086 0.000 2.382 138 D HA 0.315 4.955 4.640 -0.000 0.000 0.245 138 D C 1.410 177.698 176.300 -0.021 0.000 1.120 138 D CA -0.469 53.511 54.000 -0.033 0.000 0.890 138 D CB 1.441 42.231 40.800 -0.017 0.000 1.201 138 D HN 0.277 nan 8.370 nan 0.000 0.433 139 C N 0.963 120.305 119.300 0.069 0.000 2.475 139 C HA -0.052 4.408 4.460 -0.000 0.000 0.279 139 C C 2.561 177.668 174.990 0.196 0.000 1.322 139 C CA 0.291 59.431 59.018 0.203 0.000 1.734 139 C CB -0.725 27.158 27.740 0.238 0.000 2.005 139 C HN 0.660 nan 8.230 nan 0.000 0.495 140 S N 0.244 116.017 115.700 0.121 0.000 2.520 140 S HA -0.118 4.352 4.470 -0.000 0.000 0.249 140 S C 0.205 174.847 174.600 0.070 0.000 0.983 140 S CA 1.131 59.388 58.200 0.094 0.000 0.958 140 S CB -0.388 62.854 63.200 0.069 0.000 0.750 140 S HN 0.605 nan 8.310 nan 0.000 0.527 141 D N 0.218 120.654 120.400 0.060 0.000 2.381 141 D HA 0.330 4.970 4.640 -0.000 0.000 0.235 141 D C 0.828 177.161 176.300 0.056 0.000 1.068 141 D CA -0.324 53.688 54.000 0.021 0.000 0.832 141 D CB 1.040 41.814 40.800 -0.043 0.000 1.101 141 D HN 0.005 nan 8.370 nan 0.000 0.515 142 L N 1.957 123.212 121.223 0.053 0.000 2.265 142 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 142 L C 2.300 179.135 176.870 -0.058 0.000 1.117 142 L CA 0.830 55.697 54.840 0.045 0.000 0.782 142 L CB -0.237 41.806 42.059 -0.027 0.000 0.914 142 L HN 0.460 nan 8.230 nan 0.000 0.441 143 T N -0.799 113.696 114.554 -0.098 0.000 2.778 143 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 143 T C 1.786 176.289 174.700 -0.329 0.000 1.050 143 T CA 2.160 64.154 62.100 -0.176 0.000 1.137 143 T CB -0.118 68.625 68.868 -0.208 0.000 0.860 143 T HN 0.364 nan 8.240 nan 0.000 0.468 144 T N 0.945 115.253 114.554 -0.410 0.000 2.803 144 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 144 T C 1.288 175.530 174.700 -0.764 0.000 1.052 144 T CA 1.552 63.272 62.100 -0.633 0.000 1.136 144 T CB -0.431 67.963 68.868 -0.790 0.000 0.864 144 T HN 0.547 nan 8.240 nan 0.000 0.467 145 F N 0.681 120.354 119.950 -0.461 0.000 2.473 145 F HA 0.252 4.779 4.527 -0.000 0.000 0.294 145 F C 2.374 177.906 175.800 -0.445 0.000 1.103 145 F CA 0.086 57.625 58.000 -0.770 0.000 1.442 145 F CB -0.316 37.613 39.000 -1.785 0.000 1.097 145 F HN 0.028 nan 8.300 nan 0.000 0.547 146 E N -0.132 119.999 120.200 -0.116 0.000 2.058 146 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 146 E C 1.670 178.409 176.600 0.232 0.000 0.997 146 E CA 1.420 57.925 56.400 0.176 0.000 0.801 146 E CB -0.270 29.539 29.700 0.180 0.000 0.746 146 E HN 0.329 nan 8.360 nan 0.000 0.450 147 H N -0.444 118.583 119.070 -0.073 0.000 2.559 147 H HA 0.100 4.656 4.556 0.000 0.000 0.273 147 H C -0.094 175.167 175.328 -0.112 0.000 1.000 147 H CA 0.199 56.188 56.048 -0.098 0.000 1.195 147 H CB -0.383 29.274 29.762 -0.174 0.000 1.368 147 H HN 0.085 nan 8.280 nan 0.000 0.592 148 L N 1.585 122.845 121.223 0.061 0.000 2.453 148 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 148 L C 0.832 177.796 176.870 0.155 0.000 1.182 148 L CA -0.204 54.696 54.840 0.099 0.000 0.858 148 L CB 0.524 42.728 42.059 0.242 0.000 1.120 148 L HN 0.103 nan 8.230 nan 0.000 0.474 149 R N 1.672 122.251 120.500 0.131 0.000 2.652 149 R HA 0.150 4.490 4.340 -0.000 0.000 0.272 149 R C -0.091 176.289 176.300 0.133 0.000 1.162 149 R CA -0.683 55.485 56.100 0.114 0.000 1.199 149 R CB 0.229 30.584 30.300 0.091 0.000 1.166 149 R HN 0.537 nan 8.270 nan 0.000 0.597 150 E N 0.971 121.234 120.200 0.105 0.000 2.493 150 E HA -0.046 4.304 4.350 -0.000 0.000 0.255 150 E C -0.445 176.201 176.600 0.076 0.000 0.999 150 E CA 0.433 56.892 56.400 0.099 0.000 0.934 150 E CB 0.402 30.149 29.700 0.080 0.000 0.940 150 E HN 0.184 nan 8.360 nan 0.000 0.473 151 M N 2.732 122.365 119.600 0.055 0.000 2.472 151 M HA 0.429 4.909 4.480 -0.000 0.000 0.331 151 M C -0.283 175.928 176.300 -0.148 0.000 1.170 151 M CA -0.661 54.620 55.300 -0.032 0.000 1.009 151 M CB 2.004 34.581 32.600 -0.037 0.000 1.672 151 M HN 0.517 nan 8.290 nan 0.000 0.453 152 A N 1.348 124.086 122.820 -0.136 0.000 2.322 152 A HA 0.559 4.879 4.320 -0.000 0.000 0.269 152 A C -1.064 176.354 177.584 -0.276 0.000 1.094 152 A CA -0.262 51.709 52.037 -0.110 0.000 0.807 152 A CB 0.102 19.085 19.000 -0.028 0.000 1.047 152 A HN 0.879 nan 8.150 nan 0.000 0.487 153 H N 0.701 119.789 119.070 0.030 0.000 2.670 153 H HA 0.564 5.120 4.556 -0.000 0.000 0.361 153 H C -2.166 173.176 175.328 0.024 0.000 1.169 153 H CA -1.339 54.729 56.048 0.033 0.000 1.198 153 H CB 0.945 30.725 29.762 0.030 0.000 1.700 153 H HN 0.519 nan 8.280 nan 0.000 0.542 154 P HA 0.167 nan 4.420 nan 0.000 0.274 154 P C -1.018 176.348 177.300 0.111 0.000 1.260 154 P CA -0.426 62.782 63.100 0.179 0.000 0.793 154 P CB 1.183 32.966 31.700 0.139 0.000 1.048 155 L N -0.151 121.167 121.223 0.158 0.000 2.472 155 L HA 0.548 4.888 4.340 -0.000 0.000 0.260 155 L C -1.270 175.701 176.870 0.168 0.000 0.963 155 L CA -0.650 54.252 54.840 0.104 0.000 0.829 155 L CB 1.652 43.775 42.059 0.106 0.000 1.348 155 L HN 0.191 nan 8.230 nan 0.000 0.408 156 I N 3.931 124.547 120.570 0.077 0.000 2.406 156 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 156 I C -1.301 174.848 176.117 0.053 0.000 0.999 156 I CA -0.391 60.965 61.300 0.092 0.000 1.124 156 I CB 1.810 39.767 38.000 -0.070 0.000 1.289 156 I HN 0.439 nan 8.210 nan 0.000 0.441 157 F N 7.868 127.797 119.950 -0.035 0.000 2.444 157 F HA 0.666 5.193 4.527 -0.000 0.000 0.342 157 F C -0.792 174.822 175.800 -0.310 0.000 1.121 157 F CA -0.486 57.418 58.000 -0.159 0.000 0.997 157 F CB 0.943 39.865 39.000 -0.129 0.000 1.130 157 F HN 0.207 nan 8.300 nan 0.000 0.454 158 I N 5.118 125.346 120.570 -0.570 0.000 2.447 158 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 158 I C -1.315 174.545 176.117 -0.429 0.000 1.023 158 I CA -0.812 60.286 61.300 -0.335 0.000 1.083 158 I CB 1.880 39.761 38.000 -0.198 0.000 1.245 158 I HN 0.478 nan 8.210 nan 0.000 0.434 159 D N 5.473 125.705 120.400 -0.281 0.000 2.313 159 D HA 0.224 4.864 4.640 -0.000 0.000 0.239 159 D C 0.079 176.215 176.300 -0.273 0.000 1.142 159 D CA -0.033 53.824 54.000 -0.238 0.000 0.847 159 D CB 0.791 41.513 40.800 -0.129 0.000 1.082 159 D HN 0.354 nan 8.370 nan 0.000 0.480 160 N N 2.732 121.308 118.700 -0.208 0.000 2.197 160 N HA 0.180 4.920 4.740 -0.000 0.000 0.228 160 N C 0.054 175.608 175.510 0.073 0.000 1.212 160 N CA 0.037 53.060 53.050 -0.044 0.000 0.883 160 N CB 1.425 39.945 38.487 0.053 0.000 1.107 160 N HN 0.462 nan 8.380 nan 0.000 0.519 161 A N -0.194 122.587 122.820 -0.065 0.000 1.988 161 A HA 0.148 4.468 4.320 -0.000 0.000 0.201 161 A C 0.424 178.224 177.584 0.361 0.000 1.410 161 A CA 0.488 52.641 52.037 0.193 0.000 0.832 161 A CB -0.041 19.034 19.000 0.126 0.000 0.981 161 A HN 0.446 nan 8.150 nan 0.000 0.492 162 H N -2.028 117.165 119.070 0.206 0.000 3.049 162 H HA -0.191 4.365 4.556 0.000 0.000 0.250 162 H C 1.338 176.885 175.328 0.365 0.000 1.219 162 H CA 0.567 56.809 56.048 0.324 0.000 1.117 162 H CB -1.794 28.111 29.762 0.239 0.000 1.251 162 H HN 0.665 nan 8.280 nan 0.000 0.338 163 A N 0.817 123.839 122.820 0.337 0.000 1.861 163 A HA -0.039 4.281 4.320 -0.000 0.000 0.212 163 A C 1.586 179.308 177.584 0.230 0.000 1.199 163 A CA 1.674 53.871 52.037 0.267 0.000 0.613 163 A CB 0.152 19.271 19.000 0.199 0.000 0.846 163 A HN 0.265 nan 8.150 nan 0.000 0.446 164 N N -0.897 117.923 118.700 0.200 0.000 2.672 164 N HA 0.151 4.891 4.740 -0.000 0.000 0.295 164 N C 0.321 175.898 175.510 0.113 0.000 1.924 164 N CA 0.367 53.506 53.050 0.148 0.000 0.851 164 N CB 0.001 38.561 38.487 0.122 0.000 1.281 164 N HN 0.096 nan 8.380 nan 0.000 0.494 165 T N -0.324 114.287 114.554 0.095 0.000 2.803 165 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 165 T C 1.167 175.754 174.700 -0.190 0.000 1.052 165 T CA 1.334 63.436 62.100 0.004 0.000 1.136 165 T CB -0.200 68.707 68.868 0.066 0.000 0.864 165 T HN 0.357 nan 8.240 nan 0.000 0.467 166 F N 1.444 121.397 119.950 0.005 0.000 2.270 166 F HA 0.109 4.636 4.527 -0.000 0.000 0.295 166 F C 2.470 178.282 175.800 0.019 0.000 1.087 166 F CA 0.326 58.307 58.000 -0.032 0.000 1.365 166 F CB -0.256 38.699 39.000 -0.076 0.000 1.056 166 F HN 0.076 nan 8.300 nan 0.000 0.506 167 N N 0.650 119.441 118.700 0.151 0.000 2.244 167 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 167 N C 1.938 177.476 175.510 0.047 0.000 1.016 167 N CA 1.249 54.353 53.050 0.092 0.000 0.866 167 N CB -0.253 38.269 38.487 0.058 0.000 0.980 167 N HN 0.295 nan 8.380 nan 0.000 0.430 168 I N 0.942 121.495 120.570 -0.028 0.000 2.315 168 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 168 I C 2.442 178.520 176.117 -0.066 0.000 1.117 168 I CA 0.769 61.974 61.300 -0.158 0.000 1.404 168 I CB -0.090 37.780 38.000 -0.217 0.000 1.071 168 I HN 0.062 nan 8.210 nan 0.000 0.419 169 M N 0.196 119.687 119.600 -0.183 0.000 2.117 169 M HA -0.245 4.235 4.480 -0.000 0.000 0.262 169 M C 2.432 178.665 176.300 -0.112 0.000 1.065 169 M CA 1.707 56.652 55.300 -0.592 0.000 1.114 169 M CB -0.273 31.763 32.600 -0.941 0.000 1.361 169 M HN 0.109 nan 8.290 nan 0.000 0.408 170 K N -0.598 119.908 120.400 0.178 0.000 2.097 170 K HA -0.239 4.081 4.320 -0.000 0.000 0.205 170 K C 1.892 178.562 176.600 0.116 0.000 1.050 170 K CA 1.583 57.993 56.287 0.204 0.000 0.938 170 K CB -0.298 32.290 32.500 0.147 0.000 0.718 170 K HN 0.472 nan 8.250 nan 0.000 0.442 171 W N 1.309 122.570 121.300 -0.065 0.000 2.388 171 W HA -0.097 4.563 4.660 -0.000 0.000 0.294 171 W C 1.903 178.394 176.519 -0.047 0.000 1.212 171 W CA 2.002 59.296 57.345 -0.086 0.000 1.271 171 W CB -0.232 29.110 29.460 -0.197 0.000 1.126 171 W HN 0.166 nan 8.180 nan 0.000 0.535 172 A N 0.085 122.872 122.820 -0.057 0.000 1.858 172 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 172 A C 2.027 179.462 177.584 -0.248 0.000 1.190 172 A CA 2.479 54.362 52.037 -0.257 0.000 0.617 172 A CB -1.336 17.585 19.000 -0.130 0.000 0.827 172 A HN 0.168 nan 8.150 nan 0.000 0.443 173 V N 0.685 120.520 119.914 -0.131 0.000 2.332 173 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 173 V C 2.164 178.188 176.094 -0.117 0.000 1.055 173 V CA 2.472 64.726 62.300 -0.076 0.000 1.038 173 V CB -0.769 31.070 31.823 0.027 0.000 0.651 173 V HN 0.518 nan 8.190 nan 0.000 0.450 174 D N -1.426 118.905 120.400 -0.116 0.000 2.162 174 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 174 D C 1.900 178.033 176.300 -0.278 0.000 0.967 174 D CA 1.309 55.237 54.000 -0.120 0.000 0.840 174 D CB -0.073 40.758 40.800 0.052 0.000 0.972 174 D HN 0.572 nan 8.370 nan 0.000 0.482 175 H N -1.542 117.221 119.070 -0.511 0.000 2.874 175 H HA 0.259 4.815 4.556 -0.000 0.000 0.264 175 H C 1.118 176.163 175.328 -0.471 0.000 1.007 175 H CA 0.061 55.788 56.048 -0.536 0.000 1.207 175 H CB 1.109 30.381 29.762 -0.816 0.000 1.487 175 H HN -0.009 nan 8.280 nan 0.000 0.505 176 L N -0.856 120.153 121.223 -0.356 0.000 2.691 176 L HA 0.363 4.702 4.340 -0.000 0.000 0.185 176 L C -0.397 176.493 176.870 0.033 0.000 1.081 176 L CA 0.531 55.269 54.840 -0.170 0.000 0.865 176 L CB 0.051 41.937 42.059 -0.287 0.000 1.370 176 L HN -0.049 nan 8.230 nan 0.000 0.488 177 L N 1.471 122.679 121.223 -0.026 0.000 2.397 177 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 177 L C -0.086 176.749 176.870 -0.058 0.000 1.148 177 L CA 0.004 54.867 54.840 0.039 0.000 0.825 177 L CB 0.670 42.750 42.059 0.035 0.000 1.117 177 L HN 0.258 nan 8.230 nan 0.000 0.456 178 E N 0.600 120.747 120.200 -0.088 0.000 2.355 178 E HA 0.229 4.579 4.350 -0.000 0.000 0.261 178 E C -1.037 175.516 176.600 -0.078 0.000 0.943 178 E CA -1.089 55.217 56.400 -0.156 0.000 0.806 178 E CB 1.339 30.840 29.700 -0.331 0.000 1.286 178 E HN 0.414 nan 8.360 nan 0.000 0.424 179 E N 0.152 120.304 120.200 -0.079 0.000 2.868 179 E HA -0.045 4.305 4.350 -0.000 0.000 0.246 179 E C 0.608 177.188 176.600 -0.033 0.000 0.962 179 E CA 1.736 58.104 56.400 -0.053 0.000 0.955 179 E CB -0.470 29.201 29.700 -0.050 0.000 0.903 179 E HN 0.719 nan 8.360 nan 0.000 0.524 180 G N 4.139 112.914 108.800 -0.042 0.000 2.254 180 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.225 180 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.225 180 G C -0.167 174.706 174.900 -0.045 0.000 1.003 180 G CA -0.054 45.023 45.100 -0.038 0.000 0.622 180 G HN 0.635 nan 8.290 nan 0.000 0.507 181 D N 0.387 120.803 120.400 0.026 0.000 2.399 181 D HA 0.467 5.107 4.640 -0.000 0.000 0.241 181 D C 0.026 176.364 176.300 0.064 0.000 1.133 181 D CA 0.383 54.464 54.000 0.135 0.000 0.890 181 D CB 0.402 41.321 40.800 0.197 0.000 1.201 181 D HN 0.265 nan 8.370 nan 0.000 0.432 182 Y N 0.440 120.844 120.300 0.174 0.000 2.361 182 Y HA 0.368 4.918 4.550 -0.000 0.000 0.332 182 Y C -0.197 175.866 175.900 0.272 0.000 1.101 182 Y CA -0.786 57.435 58.100 0.202 0.000 1.137 182 Y CB 1.173 39.736 38.460 0.173 0.000 1.207 182 Y HN 0.219 nan 8.280 nan 0.000 0.463 183 F N 4.756 124.867 119.950 0.268 0.000 2.460 183 F HA 0.633 5.160 4.527 -0.000 0.000 0.341 183 F C -1.208 174.747 175.800 0.258 0.000 1.130 183 F CA -0.768 57.386 58.000 0.257 0.000 0.962 183 F CB 0.429 39.482 39.000 0.089 0.000 1.171 183 F HN 0.290 nan 8.300 nan 0.000 0.436 184 I N 7.204 127.886 120.570 0.187 0.000 2.433 184 I HA 0.387 4.556 4.170 -0.000 0.000 0.292 184 I C -0.731 175.469 176.117 0.138 0.000 1.001 184 I CA -0.676 60.758 61.300 0.224 0.000 1.119 184 I CB 2.093 40.227 38.000 0.222 0.000 1.289 184 I HN 0.441 nan 8.210 nan 0.000 0.438 185 I N 6.102 126.799 120.570 0.213 0.000 2.371 185 I HA 0.236 4.406 4.170 -0.000 0.000 0.282 185 I C 0.004 176.213 176.117 0.154 0.000 1.031 185 I CA -0.478 60.924 61.300 0.170 0.000 1.180 185 I CB 0.654 38.814 38.000 0.268 0.000 1.336 185 I HN 0.535 nan 8.210 nan 0.000 0.467 186 E N 6.104 126.389 120.200 0.141 0.000 2.373 186 E HA 0.060 4.410 4.350 -0.000 0.000 0.267 186 E C -0.094 176.631 176.600 0.207 0.000 1.032 186 E CA -0.121 56.376 56.400 0.162 0.000 0.889 186 E CB 0.819 30.616 29.700 0.163 0.000 0.984 186 E HN 0.590 nan 8.360 nan 0.000 0.425 187 D N 0.537 121.008 120.400 0.119 0.000 3.031 187 D HA -0.266 4.374 4.640 -0.000 0.000 0.180 187 D C 1.176 177.504 176.300 0.048 0.000 1.571 187 D CA 2.012 56.063 54.000 0.084 0.000 2.057 187 D CB -0.645 40.179 40.800 0.039 0.000 1.356 187 D HN 0.414 nan 8.370 nan 0.000 0.442 188 M N 0.722 120.274 119.600 -0.080 0.000 2.394 188 M HA 0.187 4.667 4.480 -0.000 0.000 0.266 188 M C 2.090 178.087 176.300 -0.505 0.000 1.098 188 M CA 0.800 55.845 55.300 -0.425 0.000 1.149 188 M CB -0.021 32.086 32.600 -0.821 0.000 1.369 188 M HN 0.139 nan 8.290 nan 0.000 0.450 189 I N 1.198 121.611 120.570 -0.262 0.000 2.113 189 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 189 I C -0.604 175.357 176.117 -0.259 0.000 1.057 189 I CA 2.036 63.259 61.300 -0.129 0.000 1.314 189 I CB -2.492 35.578 38.000 0.116 0.000 1.022 189 I HN 0.198 nan 8.210 nan 0.000 0.408 190 P HA -0.159 nan 4.420 nan 0.000 0.219 190 P C 1.463 178.512 177.300 -0.418 0.000 1.146 190 P CA 1.544 64.471 63.100 -0.288 0.000 0.808 190 P CB -0.113 31.365 31.700 -0.370 0.000 0.779 191 Y N -2.454 117.678 120.300 -0.281 0.000 2.184 191 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 191 Y C 2.351 178.135 175.900 -0.194 0.000 1.129 191 Y CA 0.748 58.642 58.100 -0.344 0.000 1.144 191 Y CB -1.069 37.272 38.460 -0.199 0.000 0.995 191 Y HN -0.051 nan 8.280 nan 0.000 0.513 192 W N -0.972 120.346 121.300 0.030 0.000 2.350 192 W HA -0.268 4.392 4.660 -0.000 0.000 0.289 192 W C 2.350 178.779 176.519 -0.150 0.000 1.215 192 W CA 1.084 58.432 57.345 0.005 0.000 1.236 192 W CB -1.465 27.993 29.460 -0.003 0.000 1.130 192 W HN 0.209 nan 8.180 nan 0.000 0.541 193 Y N 1.149 121.275 120.300 -0.290 0.000 2.263 193 Y HA -0.126 4.424 4.550 0.000 0.000 0.292 193 Y C 2.766 178.600 175.900 -0.110 0.000 1.130 193 Y CA 2.154 60.118 58.100 -0.226 0.000 1.179 193 Y CB -0.701 37.596 38.460 -0.272 0.000 0.998 193 Y HN -0.108 nan 8.280 nan 0.000 0.532 194 R N -1.032 119.243 120.500 -0.374 0.000 2.066 194 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 194 R C 1.839 177.959 176.300 -0.300 0.000 1.131 194 R CA 2.164 57.981 56.100 -0.472 0.000 0.955 194 R CB -0.644 29.287 30.300 -0.615 0.000 0.851 194 R HN 0.494 nan 8.270 nan 0.000 0.432 195 Y N -1.541 118.762 120.300 0.005 0.000 2.475 195 Y HA 0.254 4.804 4.550 -0.000 0.000 0.289 195 Y C 0.725 176.648 175.900 0.038 0.000 1.121 195 Y CA -0.098 58.030 58.100 0.047 0.000 1.257 195 Y CB 0.627 39.162 38.460 0.125 0.000 1.026 195 Y HN 0.148 nan 8.280 nan 0.000 0.555 196 A N 0.233 123.157 122.820 0.173 0.000 3.409 196 A HA 0.301 4.621 4.320 -0.000 0.000 0.282 196 A C -2.177 175.467 177.584 0.100 0.000 1.064 196 A CA -0.933 51.176 52.037 0.121 0.000 0.889 196 A CB 0.070 19.161 19.000 0.151 0.000 1.251 196 A HN -0.061 nan 8.150 nan 0.000 0.538 197 P HA -0.203 nan 4.420 nan 0.000 0.217 197 P C 1.225 178.615 177.300 0.149 0.000 1.150 197 P CA 1.233 64.338 63.100 0.009 0.000 0.832 197 P CB 0.355 31.899 31.700 -0.259 0.000 0.787 198 Q N -0.523 119.303 119.800 0.043 0.000 2.049 198 Q HA 0.011 4.351 4.340 -0.000 0.000 0.198 198 Q C 2.451 178.398 176.000 -0.089 0.000 0.971 198 Q CA 1.001 56.805 55.803 0.002 0.000 0.833 198 Q CB -0.418 28.309 28.738 -0.017 0.000 0.896 198 Q HN 0.270 nan 8.270 nan 0.000 0.434 199 L N -0.396 120.727 121.223 -0.168 0.000 2.240 199 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 199 L C 2.172 178.598 176.870 -0.740 0.000 1.106 199 L CA 0.492 55.024 54.840 -0.514 0.000 0.793 199 L CB -0.216 41.563 42.059 -0.467 0.000 0.927 199 L HN 0.212 nan 8.230 nan 0.000 0.446 200 F N 0.366 120.117 119.950 -0.332 0.000 2.163 200 F HA -0.142 4.385 4.527 0.000 0.000 0.297 200 F C 2.522 178.306 175.800 -0.026 0.000 1.094 200 F CA 1.374 59.303 58.000 -0.117 0.000 1.290 200 F CB -0.084 39.050 39.000 0.223 0.000 1.017 200 F HN -0.103 nan 8.300 nan 0.000 0.483 201 S N -0.142 115.525 115.700 -0.054 0.000 2.402 201 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 201 S C 1.945 176.455 174.600 -0.149 0.000 1.021 201 S CA 1.118 59.262 58.200 -0.092 0.000 0.974 201 S CB -0.384 62.868 63.200 0.085 0.000 0.800 201 S HN 0.511 nan 8.310 nan 0.000 0.484 202 E N 0.281 120.376 120.200 -0.175 0.000 2.047 202 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 202 E C 1.552 178.136 176.600 -0.028 0.000 0.987 202 E CA 1.050 57.385 56.400 -0.108 0.000 0.799 202 E CB -0.121 29.497 29.700 -0.136 0.000 0.752 202 E HN 0.699 nan 8.360 nan 0.000 0.449 203 Y N 0.101 120.212 120.300 -0.316 0.000 2.220 203 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 203 Y C 2.548 178.331 175.900 -0.196 0.000 1.129 203 Y CA -0.015 57.826 58.100 -0.431 0.000 1.161 203 Y CB 0.101 37.927 38.460 -1.057 0.000 0.997 203 Y HN 0.128 nan 8.280 nan 0.000 0.522 204 L N -0.437 120.705 121.223 -0.135 0.000 2.072 204 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 204 L C 2.394 179.316 176.870 0.086 0.000 1.079 204 L CA 1.528 56.352 54.840 -0.027 0.000 0.752 204 L CB -0.784 41.054 42.059 -0.369 0.000 0.906 204 L HN 0.273 nan 8.230 nan 0.000 0.436 205 G N -1.346 107.454 108.800 -0.000 0.000 2.598 205 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 205 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 205 G C 1.484 176.401 174.900 0.028 0.000 1.131 205 G CA 0.589 45.699 45.100 0.017 0.000 0.785 205 G HN 0.500 nan 8.290 nan 0.000 0.539 206 A N 0.017 122.862 122.820 0.041 0.000 2.167 206 A HA 0.363 4.683 4.320 -0.000 0.000 0.214 206 A C 1.407 178.876 177.584 -0.192 0.000 1.151 206 A CA 0.303 52.292 52.037 -0.081 0.000 0.735 206 A CB -0.238 18.675 19.000 -0.145 0.000 0.802 206 A HN 0.282 nan 8.150 nan 0.000 0.467 207 F N 0.251 120.175 119.950 -0.044 0.000 2.660 207 F HA 0.141 4.668 4.527 -0.000 0.000 0.302 207 F C 2.090 177.866 175.800 -0.040 0.000 1.103 207 F CA 0.021 57.994 58.000 -0.044 0.000 1.340 207 F CB 0.083 39.060 39.000 -0.039 0.000 1.048 207 F HN 0.311 nan 8.300 nan 0.000 0.551 208 R N -0.194 120.358 120.500 0.087 0.000 2.159 208 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 208 R C 0.551 176.865 176.300 0.023 0.000 1.131 208 R CA 1.841 57.970 56.100 0.048 0.000 0.982 208 R CB -0.545 29.766 30.300 0.018 0.000 0.868 208 R HN 0.181 nan 8.270 nan 0.000 0.453 209 D N 0.839 121.240 120.400 0.001 0.000 2.333 209 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 209 D C 1.910 178.206 176.300 -0.006 0.000 0.984 209 D CA 1.174 55.166 54.000 -0.014 0.000 0.873 209 D CB 0.696 41.472 40.800 -0.040 0.000 0.935 209 D HN 0.359 nan 8.370 nan 0.000 0.521 210 V N -2.536 117.391 119.914 0.022 0.000 3.151 210 V HA 0.306 4.426 4.120 -0.000 0.000 0.241 210 V C 0.808 176.930 176.094 0.047 0.000 1.173 210 V CA -0.035 62.282 62.300 0.029 0.000 1.154 210 V CB 0.387 32.234 31.823 0.041 0.000 0.898 210 V HN -0.130 nan 8.190 nan 0.000 0.473 211 L N 1.623 122.898 121.223 0.086 0.000 2.301 211 L HA 0.853 5.193 4.340 -0.000 0.000 0.264 211 L C -0.347 176.549 176.870 0.044 0.000 1.016 211 L CA -0.083 54.788 54.840 0.051 0.000 0.821 211 L CB 2.205 44.285 42.059 0.034 0.000 1.346 211 L HN 0.468 nan 8.230 nan 0.000 0.429 212 S N 1.070 116.785 115.700 0.026 0.000 2.550 212 S HA 0.505 4.975 4.470 -0.000 0.000 0.270 212 S C -0.897 173.730 174.600 0.043 0.000 1.145 212 S CA -0.863 57.355 58.200 0.030 0.000 0.852 212 S CB 1.697 64.904 63.200 0.013 0.000 1.119 212 S HN 0.634 nan 8.310 nan 0.000 0.465 213 M N 3.010 122.645 119.600 0.057 0.000 2.156 213 M HA 0.252 4.732 4.480 -0.000 0.000 0.345 213 M C -0.478 175.871 176.300 0.081 0.000 1.398 213 M CA -0.107 55.244 55.300 0.084 0.000 1.148 213 M CB 0.127 32.776 32.600 0.081 0.000 1.663 213 M HN 0.790 nan 8.290 nan 0.000 0.464 214 D N 5.755 126.229 120.400 0.124 0.000 2.346 214 D HA -0.009 4.631 4.640 -0.000 0.000 0.267 214 D C 0.831 177.192 176.300 0.101 0.000 1.320 214 D CA 0.108 54.191 54.000 0.137 0.000 0.951 214 D CB 0.628 41.618 40.800 0.317 0.000 1.079 214 D HN 0.664 nan 8.370 nan 0.000 0.509 215 M N 3.624 123.244 119.600 0.033 0.000 2.476 215 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 215 M C 1.713 177.984 176.300 -0.049 0.000 1.079 215 M CA 0.328 55.631 55.300 0.005 0.000 1.104 215 M CB -0.639 31.958 32.600 -0.005 0.000 1.409 215 M HN 0.397 nan 8.290 nan 0.000 0.467 216 L N -0.593 120.542 121.223 -0.146 0.000 2.141 216 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 216 L C 1.470 178.152 176.870 -0.314 0.000 1.094 216 L CA 1.986 56.631 54.840 -0.324 0.000 0.763 216 L CB -0.510 41.203 42.059 -0.577 0.000 0.908 216 L HN 0.279 nan 8.230 nan 0.000 0.437 217 Y N -2.528 117.798 120.300 0.044 0.000 2.430 217 Y HA 0.362 4.912 4.550 -0.000 0.000 0.254 217 Y C 2.220 178.120 175.900 0.001 0.000 1.088 217 Y CA 0.112 58.217 58.100 0.008 0.000 1.267 217 Y CB -0.180 38.278 38.460 -0.003 0.000 1.204 217 Y HN 0.119 nan 8.280 nan 0.000 0.515 218 A N 0.653 123.564 122.820 0.153 0.000 2.015 218 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 218 A C 1.452 179.074 177.584 0.064 0.000 1.163 218 A CA 1.640 53.742 52.037 0.110 0.000 0.646 218 A CB -0.325 18.734 19.000 0.099 0.000 0.806 218 A HN 0.326 nan 8.150 nan 0.000 0.448 219 N N -0.705 118.024 118.700 0.049 0.000 2.230 219 N HA 0.266 5.006 4.740 -0.000 0.000 0.202 219 N C 1.030 176.553 175.510 0.022 0.000 1.119 219 N CA 0.766 53.831 53.050 0.026 0.000 0.851 219 N CB 0.403 38.898 38.487 0.015 0.000 0.990 219 N HN 0.418 nan 8.380 nan 0.000 0.497 220 A N -0.447 122.395 122.820 0.037 0.000 2.218 220 A HA 0.213 4.533 4.320 -0.000 0.000 0.209 220 A C 0.889 178.474 177.584 0.002 0.000 1.168 220 A CA 0.209 52.265 52.037 0.032 0.000 0.804 220 A CB 0.285 19.334 19.000 0.082 0.000 0.834 220 A HN 0.124 nan 8.150 nan 0.000 0.482 221 S N -1.609 114.085 115.700 -0.010 0.000 2.537 221 S HA 0.369 4.839 4.470 -0.000 0.000 0.270 221 S C 0.892 175.482 174.600 -0.017 0.000 1.142 221 S CA 0.333 58.517 58.200 -0.028 0.000 0.870 221 S CB 1.220 64.383 63.200 -0.063 0.000 1.112 221 S HN 0.699 nan 8.310 nan 0.000 0.466 222 S N 2.973 118.665 115.700 -0.013 0.000 2.423 222 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 222 S C 1.400 176.003 174.600 0.006 0.000 1.014 222 S CA 0.978 59.176 58.200 -0.004 0.000 0.965 222 S CB -0.506 62.696 63.200 0.004 0.000 0.785 222 S HN 0.770 nan 8.310 nan 0.000 0.495 223 Q N 0.437 120.241 119.800 0.006 0.000 2.137 223 Q HA 0.260 4.600 4.340 -0.000 0.000 0.198 223 Q C 1.759 177.775 176.000 0.028 0.000 0.960 223 Q CA 0.904 56.722 55.803 0.026 0.000 0.847 223 Q CB -0.184 28.569 28.738 0.024 0.000 0.915 223 Q HN 0.542 nan 8.270 nan 0.000 0.448 224 L N 0.880 122.102 121.223 -0.002 0.000 2.592 224 L HA 0.100 4.440 4.340 -0.000 0.000 0.227 224 L C 0.223 177.109 176.870 0.025 0.000 1.127 224 L CA -0.471 54.369 54.840 -0.000 0.000 0.884 224 L CB -0.028 41.981 42.059 -0.083 0.000 1.065 224 L HN 0.105 nan 8.230 nan 0.000 0.457 225 D N 1.865 122.275 120.400 0.016 0.000 2.662 225 D HA -0.126 4.514 4.640 -0.000 0.000 0.237 225 D C 0.816 177.135 176.300 0.033 0.000 1.154 225 D CA 0.616 54.624 54.000 0.014 0.000 0.861 225 D CB 0.347 41.140 40.800 -0.011 0.000 1.146 225 D HN 0.104 nan 8.370 nan 0.000 0.518 226 R N 1.899 122.428 120.500 0.047 0.000 3.847 226 R HA -0.207 4.133 4.340 -0.000 0.000 0.304 226 R C 1.032 177.406 176.300 0.123 0.000 1.203 226 R CA 0.949 57.091 56.100 0.070 0.000 0.835 226 R CB -1.781 28.541 30.300 0.035 0.000 1.253 226 R HN 0.534 nan 8.270 nan 0.000 0.516 227 G N -0.523 108.355 108.800 0.130 0.000 3.377 227 G HA2 0.302 4.262 3.960 -0.000 0.000 0.257 227 G HA3 0.302 4.262 3.960 -0.000 0.000 0.257 227 G C 0.070 175.091 174.900 0.200 0.000 1.038 227 G CA -0.102 45.105 45.100 0.179 0.000 0.809 227 G HN 0.070 nan 8.290 nan 0.000 0.526 228 V N 2.924 122.951 119.914 0.188 0.000 2.339 228 V HA 0.445 4.565 4.120 -0.000 0.000 0.261 228 V C -0.074 176.187 176.094 0.279 0.000 1.058 228 V CA -0.273 62.175 62.300 0.247 0.000 0.897 228 V CB 0.424 32.390 31.823 0.239 0.000 1.052 228 V HN 0.160 nan 8.190 nan 0.000 0.480 229 L N 5.978 127.382 121.223 0.301 0.000 2.319 229 L HA 0.883 5.223 4.340 -0.000 0.000 0.267 229 L C -0.036 176.925 176.870 0.152 0.000 1.011 229 L CA -0.994 53.970 54.840 0.206 0.000 0.818 229 L CB 2.026 44.186 42.059 0.168 0.000 1.316 229 L HN 0.704 nan 8.230 nan 0.000 0.432 230 R N -0.165 120.321 120.500 -0.023 0.000 2.710 230 R HA 0.470 4.810 4.340 -0.000 0.000 0.270 230 R C -0.961 175.275 176.300 -0.107 0.000 1.021 230 R CA -1.073 54.909 56.100 -0.196 0.000 0.889 230 R CB 1.425 31.297 30.300 -0.713 0.000 1.243 230 R HN 0.352 nan 8.270 nan 0.000 0.464 231 R N 1.878 122.324 120.500 -0.090 0.000 2.893 231 R HA 0.292 4.632 4.340 -0.000 0.000 0.243 231 R C -1.164 175.099 176.300 -0.062 0.000 1.481 231 R CA 0.025 56.096 56.100 -0.049 0.000 1.250 231 R CB -0.025 30.257 30.300 -0.029 0.000 1.213 231 R HN 0.441 nan 8.270 nan 0.000 0.609 232 V N 1.117 120.998 119.914 -0.054 0.000 3.087 232 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 232 V C -0.210 175.868 176.094 -0.028 0.000 1.187 232 V CA -1.247 61.025 62.300 -0.047 0.000 0.999 232 V CB 2.060 33.846 31.823 -0.061 0.000 1.049 232 V HN 0.641 nan 8.190 nan 0.000 0.431 233 A N 2.440 125.246 122.820 -0.023 0.000 2.351 233 A HA 0.896 5.216 4.320 -0.000 0.000 0.257 233 A C 0.646 178.223 177.584 -0.011 0.000 1.087 233 A CA 0.585 52.612 52.037 -0.016 0.000 0.798 233 A CB 0.355 19.344 19.000 -0.018 0.000 1.033 233 A HN 2.715 nan 8.150 nan 0.000 0.488 234 A N 0.000 122.816 122.820 -0.007 0.000 2.254 234 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 234 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 234 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486