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 1vt2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 E N 0.327 120.478 120.200 -0.082 0.000 2.416 2 E HA 0.683 5.033 4.350 -0.000 0.000 0.273 2 E C -1.585 174.933 176.600 -0.136 0.000 0.935 2 E CA -1.182 55.153 56.400 -0.108 0.000 0.784 2 E CB 2.438 32.094 29.700 -0.073 0.000 1.301 2 E HN 0.270 nan 8.360 nan 0.000 0.454 3 L N 2.064 123.190 121.223 -0.161 0.000 2.264 3 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 3 L C -1.048 175.758 176.870 -0.105 0.000 1.039 3 L CA -0.488 54.252 54.840 -0.166 0.000 0.829 3 L CB 1.318 43.238 42.059 -0.231 0.000 1.211 3 L HN 0.324 nan 8.230 nan 0.000 0.427 4 V N 6.152 126.017 119.914 -0.083 0.000 2.479 4 V HA 0.102 4.222 4.120 -0.000 0.000 0.281 4 V C 0.970 177.030 176.094 -0.058 0.000 1.031 4 V CA -0.262 62.002 62.300 -0.060 0.000 1.038 4 V CB 0.504 32.298 31.823 -0.048 0.000 0.981 4 V HN 0.580 nan 8.190 nan 0.000 0.478 5 L N 4.213 125.407 121.223 -0.048 0.000 2.425 5 L HA 0.162 4.502 4.340 -0.000 0.000 0.225 5 L C 1.995 178.838 176.870 -0.045 0.000 1.222 5 L CA 0.057 54.869 54.840 -0.046 0.000 0.832 5 L CB 0.006 42.047 42.059 -0.031 0.000 1.238 5 L HN 0.677 nan 8.230 nan 0.000 0.533 6 K N 0.564 120.934 120.400 -0.050 0.000 1.990 6 K HA -0.245 4.075 4.320 -0.000 0.000 0.225 6 K C 0.441 177.024 176.600 -0.028 0.000 1.053 6 K CA 2.718 58.974 56.287 -0.050 0.000 0.982 6 K CB -0.047 32.423 32.500 -0.049 0.000 0.734 6 K HN 0.918 nan 8.250 nan 0.000 0.448 7 D N -3.062 117.330 120.400 -0.013 0.000 2.530 7 D HA 0.146 4.786 4.640 -0.000 0.000 0.290 7 D C 0.621 176.919 176.300 -0.003 0.000 1.398 7 D CA 0.292 54.287 54.000 -0.008 0.000 0.848 7 D CB 0.001 40.800 40.800 -0.001 0.000 1.279 7 D HN 0.259 nan 8.370 nan 0.000 0.483 8 A N 0.612 123.431 122.820 -0.001 0.000 2.167 8 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 8 A C 1.645 179.226 177.584 -0.005 0.000 1.151 8 A CA 1.186 53.224 52.037 0.002 0.000 0.735 8 A CB -0.419 18.586 19.000 0.008 0.000 0.802 8 A HN 0.121 nan 8.150 nan 0.000 0.467 9 Q N -1.031 118.762 119.800 -0.012 0.000 2.377 9 Q HA -0.241 4.099 4.340 -0.000 0.000 0.234 9 Q C 1.028 177.018 176.000 -0.017 0.000 0.847 9 Q CA 1.357 57.150 55.803 -0.016 0.000 1.280 9 Q CB -2.433 26.297 28.738 -0.013 0.000 1.717 9 Q HN 0.545 nan 8.270 nan 0.000 0.579 10 S N -0.763 114.928 115.700 -0.015 0.000 2.507 10 S HA 0.316 4.786 4.470 -0.000 0.000 0.235 10 S C 1.022 175.608 174.600 -0.023 0.000 0.988 10 S CA 0.742 58.934 58.200 -0.014 0.000 0.944 10 S CB -0.577 62.618 63.200 -0.008 0.000 0.762 10 S HN 1.169 nan 8.310 nan 0.000 0.526 11 A N 0.405 123.206 122.820 -0.031 0.000 6.359 11 A HA -0.136 4.184 4.320 -0.000 0.000 0.256 11 A C 0.412 177.967 177.584 -0.048 0.000 2.122 11 A CA 0.886 52.896 52.037 -0.045 0.000 0.707 11 A CB -1.241 17.732 19.000 -0.045 0.000 1.048 11 A HN 0.763 nan 8.150 nan 0.000 0.373 12 L N -2.301 118.884 121.223 -0.064 0.000 3.712 12 L HA 0.363 4.703 4.340 -0.000 0.000 0.357 12 L C 0.569 177.399 176.870 -0.067 0.000 1.071 12 L CA 2.368 57.171 54.840 -0.061 0.000 1.346 12 L CB -0.182 41.834 42.059 -0.070 0.000 1.923 12 L HN 1.994 nan 8.230 nan 0.000 0.621 13 T N 0.298 114.800 114.554 -0.086 0.000 0.709 13 T HA -0.005 4.345 4.350 -0.000 0.000 0.756 13 T C -0.509 174.137 174.700 -0.090 0.000 0.989 13 T CA 0.846 62.900 62.100 -0.077 0.000 3.990 13 T CB -1.164 67.678 68.868 -0.043 0.000 2.255 13 T HN 0.800 nan 8.240 nan 0.000 0.391 14 V N 1.153 120.993 119.914 -0.123 0.000 2.735 14 V HA 0.927 5.047 4.120 -0.000 0.000 0.310 14 V C 0.607 176.693 176.094 -0.014 0.000 1.061 14 V CA -0.587 61.651 62.300 -0.103 0.000 0.913 14 V CB 2.260 33.883 31.823 -0.334 0.000 1.005 14 V HN 1.175 nan 8.190 nan 0.000 0.428 15 S N 1.214 116.946 115.700 0.054 0.000 2.558 15 S HA 0.065 4.535 4.470 -0.000 0.000 0.288 15 S C 0.805 175.465 174.600 0.099 0.000 1.318 15 S CA 0.544 58.784 58.200 0.066 0.000 1.056 15 S CB 0.801 64.043 63.200 0.071 0.000 0.853 15 S HN 1.141 nan 8.310 nan 0.000 0.505 16 E N 1.972 122.212 120.200 0.068 0.000 2.472 16 E HA -0.110 4.240 4.350 -0.000 0.000 0.200 16 E C 1.617 178.266 176.600 0.082 0.000 1.046 16 E CA 1.532 57.977 56.400 0.075 0.000 0.871 16 E CB -0.465 29.262 29.700 0.044 0.000 0.806 16 E HN 0.906 nan 8.360 nan 0.000 0.533 17 T N -3.331 111.270 114.554 0.077 0.000 2.866 17 T HA -0.104 4.246 4.350 -0.000 0.000 0.250 17 T C 1.884 176.614 174.700 0.050 0.000 1.033 17 T CA 1.116 63.249 62.100 0.055 0.000 1.145 17 T CB -0.832 68.060 68.868 0.041 0.000 0.866 17 T HN 0.186 nan 8.240 nan 0.000 0.434 18 T N -1.048 113.549 114.554 0.072 0.000 3.278 18 T HA 0.436 4.786 4.350 -0.000 0.000 0.251 18 T C -0.423 174.240 174.700 -0.062 0.000 1.039 18 T CA -0.654 61.447 62.100 0.003 0.000 0.935 18 T CB -1.036 67.843 68.868 0.018 0.000 1.034 18 T HN 0.272 nan 8.240 nan 0.000 0.575 19 F N -0.037 119.913 119.950 -0.001 0.000 2.767 19 F HA 0.528 5.055 4.527 0.000 0.000 0.341 19 F C 0.404 176.202 175.800 -0.002 0.000 1.192 19 F CA -0.336 57.662 58.000 -0.004 0.000 1.127 19 F CB 1.648 40.643 39.000 -0.008 0.000 1.388 19 F HN 0.240 nan 8.300 nan 0.000 0.574 20 G N 3.413 112.317 108.800 0.173 0.000 2.754 20 G HA2 0.036 3.996 3.960 -0.000 0.000 0.215 20 G HA3 0.036 3.996 3.960 -0.000 0.000 0.215 20 G C -0.868 174.070 174.900 0.063 0.000 1.121 20 G CA -0.350 44.816 45.100 0.110 0.000 0.954 20 G HN 0.799 nan 8.290 nan 0.000 0.511 21 R N -0.883 119.645 120.500 0.046 0.000 2.817 21 R HA 0.744 5.084 4.340 -0.000 0.000 0.268 21 R C -0.606 175.728 176.300 0.057 0.000 1.027 21 R CA -1.085 55.039 56.100 0.041 0.000 0.928 21 R CB 0.984 31.300 30.300 0.027 0.000 1.228 21 R HN -0.000 nan 8.270 nan 0.000 0.469 22 D N 0.253 120.691 120.400 0.064 0.000 2.232 22 D HA -0.023 4.617 4.640 -0.000 0.000 0.242 22 D C -0.543 175.865 176.300 0.181 0.000 1.330 22 D CA 0.314 54.373 54.000 0.098 0.000 0.954 22 D CB 0.289 41.131 40.800 0.070 0.000 1.202 22 D HN 0.329 nan 8.370 nan 0.000 0.530 23 F N 1.065 121.007 119.950 -0.013 0.000 2.449 23 F HA 0.188 4.715 4.527 -0.000 0.000 0.329 23 F C -0.170 175.622 175.800 -0.012 0.000 1.245 23 F CA -0.997 56.994 58.000 -0.016 0.000 1.193 23 F CB -0.513 38.480 39.000 -0.013 0.000 1.425 23 F HN -0.075 nan 8.300 nan 0.000 0.544 24 N N 3.771 122.377 118.700 -0.157 0.000 2.383 24 N HA -0.076 4.664 4.740 -0.000 0.000 0.295 24 N C 1.392 176.661 175.510 -0.403 0.000 1.281 24 N CA 0.490 53.410 53.050 -0.217 0.000 1.048 24 N CB 0.248 38.668 38.487 -0.111 0.000 1.455 24 N HN 0.693 nan 8.380 nan 0.000 0.488 25 E N 1.704 121.611 120.200 -0.489 0.000 2.058 25 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 25 E C 1.635 178.100 176.600 -0.224 0.000 0.997 25 E CA 1.370 57.481 56.400 -0.482 0.000 0.801 25 E CB 0.136 29.623 29.700 -0.355 0.000 0.746 25 E HN 0.654 nan 8.360 nan 0.000 0.450 26 A N 0.804 123.535 122.820 -0.148 0.000 1.908 26 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 26 A C 2.107 179.674 177.584 -0.028 0.000 1.181 26 A CA 1.189 53.189 52.037 -0.061 0.000 0.627 26 A CB -0.512 18.457 19.000 -0.051 0.000 0.818 26 A HN 0.272 nan 8.150 nan 0.000 0.445 27 L N 0.386 121.570 121.223 -0.064 0.000 2.072 27 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 27 L C 2.555 179.405 176.870 -0.034 0.000 1.079 27 L CA 2.245 57.060 54.840 -0.041 0.000 0.752 27 L CB -0.449 41.580 42.059 -0.050 0.000 0.906 27 L HN 0.359 nan 8.230 nan 0.000 0.436 28 V N -3.115 116.756 119.914 -0.072 0.000 2.307 28 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 28 V C 2.515 178.615 176.094 0.010 0.000 1.045 28 V CA 1.951 64.224 62.300 -0.046 0.000 1.024 28 V CB -1.429 30.343 31.823 -0.086 0.000 0.651 28 V HN 0.565 nan 8.190 nan 0.000 0.449 29 H N 0.453 119.476 119.070 -0.079 0.000 2.421 29 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 29 H C 2.337 177.660 175.328 -0.009 0.000 1.087 29 H CA 2.167 58.191 56.048 -0.040 0.000 1.330 29 H CB -0.126 29.603 29.762 -0.055 0.000 1.388 29 H HN 0.627 nan 8.280 nan 0.000 0.526 30 Q N 0.277 120.099 119.800 0.037 0.000 2.364 30 Q HA -0.064 4.276 4.340 -0.000 0.000 0.207 30 Q C 1.556 177.560 176.000 0.006 0.000 0.970 30 Q CA 1.314 57.126 55.803 0.013 0.000 0.888 30 Q CB 0.266 29.022 28.738 0.029 0.000 0.951 30 Q HN 0.527 nan 8.270 nan 0.000 0.469 31 V N -3.301 116.622 119.914 0.015 0.000 3.528 31 V HA 0.114 4.234 4.120 -0.000 0.000 0.294 31 V C 1.457 177.605 176.094 0.090 0.000 1.404 31 V CA 0.507 62.853 62.300 0.076 0.000 1.065 31 V CB 0.428 32.321 31.823 0.115 0.000 0.904 31 V HN 0.238 nan 8.190 nan 0.000 0.435 32 V N -2.382 117.526 119.914 -0.011 0.000 2.949 32 V HA 0.209 4.329 4.120 -0.000 0.000 0.245 32 V C 2.094 178.165 176.094 -0.039 0.000 1.086 32 V CA 1.464 63.748 62.300 -0.026 0.000 1.097 32 V CB 0.014 31.791 31.823 -0.077 0.000 0.762 32 V HN 0.211 nan 8.190 nan 0.000 0.470 33 V N 1.068 120.888 119.914 -0.156 0.000 2.951 33 V HA 0.226 4.346 4.120 -0.000 0.000 0.255 33 V C 2.811 178.896 176.094 -0.015 0.000 1.088 33 V CA 1.469 63.696 62.300 -0.121 0.000 1.109 33 V CB -0.191 31.489 31.823 -0.238 0.000 0.724 33 V HN 0.608 nan 8.190 nan 0.000 0.471 34 A N -1.687 121.140 122.820 0.011 0.000 2.238 34 A HA -0.066 4.254 4.320 -0.000 0.000 0.208 34 A C 1.893 179.522 177.584 0.074 0.000 1.177 34 A CA 0.690 52.750 52.037 0.038 0.000 0.804 34 A CB -0.411 18.610 19.000 0.034 0.000 0.823 34 A HN 0.595 nan 8.150 nan 0.000 0.482 35 Y N -0.379 119.918 120.300 -0.006 0.000 2.479 35 Y HA 0.320 4.870 4.550 -0.000 0.000 0.283 35 Y C 2.344 178.247 175.900 0.005 0.000 1.109 35 Y CA 0.349 58.456 58.100 0.012 0.000 1.239 35 Y CB -0.212 38.267 38.460 0.032 0.000 1.108 35 Y HN 0.254 nan 8.280 nan 0.000 0.548 36 A N 0.653 123.611 122.820 0.231 0.000 2.178 36 A HA 0.243 4.563 4.320 -0.000 0.000 0.218 36 A C 1.386 179.007 177.584 0.061 0.000 1.157 36 A CA 0.812 52.931 52.037 0.136 0.000 0.689 36 A CB -1.180 17.856 19.000 0.059 0.000 0.787 36 A HN 0.359 nan 8.150 nan 0.000 0.465 37 A N -2.439 120.406 122.820 0.041 0.000 2.304 37 A HA 0.551 4.871 4.320 -0.000 0.000 0.301 37 A C 1.500 179.074 177.584 -0.016 0.000 1.132 37 A CA 0.305 52.359 52.037 0.028 0.000 0.819 37 A CB 0.306 19.334 19.000 0.046 0.000 1.094 37 A HN 1.795 nan 8.150 nan 0.000 0.492 38 G N 0.580 109.382 108.800 0.003 0.000 2.454 38 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.225 38 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.225 38 G C 1.297 176.175 174.900 -0.036 0.000 1.138 38 G CA 0.920 45.990 45.100 -0.050 0.000 0.667 38 G HN 2.017 nan 8.290 nan 0.000 0.512 39 A N 0.212 123.021 122.820 -0.020 0.000 2.238 39 A HA 0.570 4.890 4.320 -0.000 0.000 0.208 39 A C 1.306 178.912 177.584 0.037 0.000 1.177 39 A CA 1.748 53.806 52.037 0.035 0.000 0.804 39 A CB -0.101 18.963 19.000 0.107 0.000 0.823 39 A HN 0.869 nan 8.150 nan 0.000 0.482 40 R N 0.064 120.584 120.500 0.034 0.000 2.295 40 R HA 0.441 4.781 4.340 -0.000 0.000 0.324 40 R C 0.508 176.884 176.300 0.126 0.000 0.968 40 R CA -0.317 55.803 56.100 0.032 0.000 0.837 40 R CB 0.564 30.834 30.300 -0.051 0.000 1.133 40 R HN 0.410 nan 8.270 nan 0.000 0.450 41 Q N 2.976 122.844 119.800 0.112 0.000 1.879 41 Q HA 0.247 4.587 4.340 -0.000 0.000 0.214 41 Q C 0.353 176.479 176.000 0.209 0.000 0.973 41 Q CA 1.695 57.572 55.803 0.122 0.000 0.856 41 Q CB 0.101 28.882 28.738 0.071 0.000 0.907 41 Q HN 0.876 nan 8.270 nan 0.000 0.436 42 G N -1.144 107.792 108.800 0.226 0.000 1.812 42 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.053 42 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.053 42 G C -0.352 174.618 174.900 0.118 0.000 0.844 42 G CA 0.538 45.796 45.100 0.262 0.000 1.151 42 G HN 0.987 nan 8.290 nan 0.000 0.362 43 T N 0.094 114.680 114.554 0.053 0.000 3.655 43 T HA -0.156 4.194 4.350 -0.000 0.000 0.396 43 T C 0.150 174.875 174.700 0.041 0.000 0.764 43 T CA 1.677 63.799 62.100 0.036 0.000 2.058 43 T CB -1.619 67.269 68.868 0.034 0.000 1.737 43 T HN 1.028 nan 8.240 nan 0.000 0.746 44 R N 0.896 121.419 120.500 0.038 0.000 2.410 44 R HA 0.842 5.182 4.340 -0.000 0.000 0.288 44 R C 1.258 177.575 176.300 0.030 0.000 1.051 44 R CA 0.014 56.139 56.100 0.041 0.000 1.021 44 R CB 1.215 31.543 30.300 0.048 0.000 1.032 44 R HN 0.676 nan 8.270 nan 0.000 0.481 45 A N 2.069 124.907 122.820 0.030 0.000 3.802 45 A HA 0.202 4.522 4.320 -0.000 0.000 0.184 45 A C -0.510 177.090 177.584 0.027 0.000 1.893 45 A CA 0.349 52.400 52.037 0.025 0.000 1.357 45 A CB -0.173 18.841 19.000 0.023 0.000 1.178 45 A HN 0.635 nan 8.150 nan 0.000 0.371 46 Q N -1.399 118.418 119.800 0.027 0.000 3.243 46 Q HA -0.091 4.249 4.340 -0.000 0.000 0.024 46 Q C -1.276 174.738 176.000 0.023 0.000 1.715 46 Q CA 0.826 56.646 55.803 0.029 0.000 0.237 46 Q CB -0.675 28.087 28.738 0.040 0.000 0.590 46 Q HN 0.740 nan 8.270 nan 0.000 0.322 47 K N 1.071 121.482 120.400 0.018 0.000 2.427 47 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 47 K C 0.313 176.913 176.600 0.000 0.000 0.931 47 K CA -0.210 56.083 56.287 0.010 0.000 0.793 47 K CB 1.999 34.503 32.500 0.007 0.000 1.211 47 K HN 0.803 nan 8.250 nan 0.000 0.426 48 T N -1.183 113.367 114.554 -0.006 0.000 2.753 48 T HA 0.111 4.461 4.350 -0.000 0.000 0.309 48 T C 0.913 175.591 174.700 -0.036 0.000 1.043 48 T CA -0.434 61.650 62.100 -0.026 0.000 0.964 48 T CB 0.380 69.234 68.868 -0.024 0.000 1.206 48 T HN 0.739 nan 8.240 nan 0.000 0.528 49 R N -0.179 120.287 120.500 -0.056 0.000 2.547 49 R HA 0.569 4.909 4.340 -0.000 0.000 0.258 49 R C 1.039 177.305 176.300 -0.056 0.000 1.115 49 R CA 0.266 56.327 56.100 -0.065 0.000 1.152 49 R CB -0.469 29.776 30.300 -0.092 0.000 1.221 49 R HN 0.576 nan 8.270 nan 0.000 0.539 50 A N 0.210 123.007 122.820 -0.038 0.000 2.140 50 A HA 0.158 4.478 4.320 -0.000 0.000 0.199 50 A C 1.474 179.047 177.584 -0.019 0.000 1.416 50 A CA -0.350 51.670 52.037 -0.029 0.000 1.018 50 A CB 0.367 19.354 19.000 -0.023 0.000 1.117 50 A HN 0.204 nan 8.150 nan 0.000 0.480 51 E N 0.529 120.720 120.200 -0.015 0.000 2.122 51 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 51 E C 0.468 177.064 176.600 -0.006 0.000 0.977 51 E CA 0.450 56.845 56.400 -0.007 0.000 0.820 51 E CB -0.541 29.158 29.700 -0.002 0.000 0.770 51 E HN 0.279 nan 8.360 nan 0.000 0.462 52 V N 2.742 122.650 119.914 -0.009 0.000 2.681 52 V HA -0.079 4.041 4.120 -0.000 0.000 0.306 52 V C 0.865 176.956 176.094 -0.004 0.000 1.077 52 V CA 0.810 63.108 62.300 -0.004 0.000 1.224 52 V CB 0.287 32.106 31.823 -0.007 0.000 0.879 52 V HN 0.197 nan 8.190 nan 0.000 0.494 53 T N 2.662 117.218 114.554 0.004 0.000 2.893 53 T HA 0.769 5.119 4.350 -0.000 0.000 0.279 53 T C 0.779 175.485 174.700 0.012 0.000 0.991 53 T CA 0.657 62.760 62.100 0.005 0.000 0.950 53 T CB 1.663 70.535 68.868 0.007 0.000 1.223 53 T HN 1.286 nan 8.240 nan 0.000 0.585 54 G N 0.815 109.622 108.800 0.012 0.000 2.483 54 G HA2 0.104 4.064 3.960 -0.000 0.000 0.196 54 G HA3 0.104 4.064 3.960 -0.000 0.000 0.196 54 G C 0.460 175.367 174.900 0.012 0.000 2.335 54 G CA 0.710 45.821 45.100 0.018 0.000 1.576 54 G HN 1.930 nan 8.290 nan 0.000 0.499 55 S N -2.454 113.249 115.700 0.005 0.000 5.203 55 S HA 0.545 5.015 4.470 -0.000 0.000 0.202 55 S C 0.911 175.508 174.600 -0.006 0.000 1.245 55 S CA 1.139 59.341 58.200 0.003 0.000 0.991 55 S CB 0.485 63.690 63.200 0.009 0.000 1.932 55 S HN 2.268 nan 8.310 nan 0.000 0.521 56 G N 0.563 109.361 108.800 -0.003 0.000 5.371 56 G HA2 0.288 4.248 3.960 -0.000 0.000 0.208 56 G HA3 0.288 4.248 3.960 -0.000 0.000 0.208 56 G C -0.711 174.194 174.900 0.008 0.000 0.815 56 G CA -0.409 44.687 45.100 -0.006 0.000 0.735 56 G HN 0.364 nan 8.290 nan 0.000 0.284 57 K N 1.147 121.554 120.400 0.011 0.000 2.322 57 K HA 0.406 4.726 4.320 -0.000 0.000 0.283 57 K C -0.376 176.239 176.600 0.026 0.000 1.042 57 K CA -0.022 56.284 56.287 0.031 0.000 0.958 57 K CB 1.314 33.834 32.500 0.033 0.000 0.984 57 K HN 0.063 nan 8.250 nan 0.000 0.473 58 K N 4.363 124.819 120.400 0.093 0.000 2.394 58 K HA 0.342 4.662 4.320 -0.000 0.000 0.260 58 K C -2.506 174.168 176.600 0.123 0.000 0.967 58 K CA -1.826 54.531 56.287 0.116 0.000 0.855 58 K CB 1.353 34.085 32.500 0.386 0.000 1.101 58 K HN 0.247 nan 8.250 nan 0.000 0.433 59 P HA 0.326 nan 4.420 nan 0.000 0.285 59 P C -0.829 176.192 177.300 -0.464 0.000 1.259 59 P CA -0.407 62.596 63.100 -0.161 0.000 0.794 59 P CB 0.775 32.417 31.700 -0.098 0.000 0.940 60 W N 0.819 122.140 121.300 0.034 0.000 4.467 60 W HA 0.360 5.020 4.660 -0.000 0.000 0.418 60 W C 0.993 177.527 176.519 0.025 0.000 3.437 60 W CA -0.393 56.966 57.345 0.025 0.000 1.144 60 W CB -0.045 29.420 29.460 0.008 0.000 2.107 60 W HN 0.079 nan 8.180 nan 0.000 0.367 61 R N 0.919 121.650 120.500 0.385 0.000 3.840 61 R HA -0.255 4.085 4.340 -0.000 0.000 0.464 61 R C 1.014 177.447 176.300 0.221 0.000 0.986 61 R CA 1.726 57.951 56.100 0.209 0.000 1.305 61 R CB -1.803 28.580 30.300 0.137 0.000 1.950 61 R HN 0.755 nan 8.270 nan 0.000 0.526 62 Q N 0.532 120.575 119.800 0.406 0.000 2.689 62 Q HA -0.279 4.061 4.340 -0.000 0.000 0.471 62 Q C -0.555 175.564 176.000 0.197 0.000 0.490 62 Q CA 2.624 58.673 55.803 0.409 0.000 1.012 62 Q CB -0.430 28.508 28.738 0.334 0.000 1.862 62 Q HN 0.178 nan 8.270 nan 0.000 1.107 63 K N 0.965 121.440 120.400 0.126 0.000 2.402 63 K HA 0.126 4.446 4.320 -0.000 0.000 0.279 63 K C 0.447 177.087 176.600 0.066 0.000 1.082 63 K CA 1.264 57.598 56.287 0.078 0.000 1.080 63 K CB -0.107 32.420 32.500 0.044 0.000 0.899 63 K HN 0.727 nan 8.250 nan 0.000 0.469 64 G N 1.917 110.753 108.800 0.061 0.000 2.273 64 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.162 64 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.162 64 G C 0.299 175.226 174.900 0.045 0.000 1.006 64 G CA 0.145 45.273 45.100 0.046 0.000 0.704 64 G HN 0.652 nan 8.290 nan 0.000 0.487 65 T N -1.102 113.485 114.554 0.054 0.000 2.940 65 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 65 T C 1.865 176.587 174.700 0.037 0.000 1.045 65 T CA 0.701 62.828 62.100 0.045 0.000 1.018 65 T CB 1.137 70.037 68.868 0.054 0.000 1.151 65 T HN 0.896 nan 8.240 nan 0.000 0.529 66 G N 1.779 110.594 108.800 0.026 0.000 2.514 66 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 66 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 66 G C 0.693 175.604 174.900 0.018 0.000 1.198 66 G CA 1.228 46.338 45.100 0.018 0.000 0.780 66 G HN 1.012 nan 8.290 nan 0.000 0.565 67 R N 0.459 120.969 120.500 0.016 0.000 2.758 67 R HA 0.404 4.744 4.340 -0.000 0.000 0.263 67 R C -0.173 176.141 176.300 0.024 0.000 1.010 67 R CA 0.467 56.574 56.100 0.011 0.000 1.114 67 R CB 0.309 30.612 30.300 0.004 0.000 0.985 67 R HN 0.225 nan 8.270 nan 0.000 0.439 68 A N 2.651 125.484 122.820 0.020 0.000 2.276 68 A HA 0.368 4.688 4.320 -0.000 0.000 0.300 68 A C 0.563 178.156 177.584 0.015 0.000 1.235 68 A CA -0.437 51.620 52.037 0.033 0.000 0.867 68 A CB 0.419 19.439 19.000 0.033 0.000 1.137 68 A HN 0.953 nan 8.150 nan 0.000 0.527 69 R N 1.321 121.850 120.500 0.049 0.000 3.266 69 R HA -0.315 4.025 4.340 -0.000 0.000 0.386 69 R C 0.795 176.839 176.300 -0.428 0.000 0.753 69 R CA 2.732 58.852 56.100 0.033 0.000 0.299 69 R CB -1.465 28.909 30.300 0.124 0.000 0.585 69 R HN 2.047 nan 8.270 nan 0.000 0.243 70 S N -1.566 113.923 115.700 -0.351 0.000 3.551 70 S HA -0.092 4.378 4.470 -0.000 0.000 0.547 70 S C 0.687 174.659 174.600 -1.048 0.000 0.699 70 S CA 0.831 58.730 58.200 -0.502 0.000 1.399 70 S CB -1.039 62.003 63.200 -0.264 0.000 0.922 70 S HN 0.852 nan 8.310 nan 0.000 0.818 71 G N 2.063 110.488 108.800 -0.626 0.000 2.453 71 G HA2 0.408 4.368 3.960 -0.000 0.000 0.215 71 G HA3 0.408 4.368 3.960 -0.000 0.000 0.215 71 G C 0.413 175.167 174.900 -0.243 0.000 1.147 71 G CA 0.784 45.730 45.100 -0.257 0.000 0.802 71 G HN 1.561 nan 8.290 nan 0.000 0.535 72 S N -1.727 113.666 115.700 -0.510 0.000 2.543 72 S HA 0.253 4.723 4.470 -0.000 0.000 0.274 72 S C -0.191 173.901 174.600 -0.847 0.000 1.149 72 S CA -0.702 57.223 58.200 -0.458 0.000 0.866 72 S CB 1.215 64.252 63.200 -0.271 0.000 1.111 72 S HN 0.147 nan 8.310 nan 0.000 0.457 73 I N 3.253 123.469 120.570 -0.590 0.000 3.492 73 I HA 0.177 4.347 4.170 -0.000 0.000 0.305 73 I C 1.046 176.783 176.117 -0.633 0.000 1.256 73 I CA 1.139 62.076 61.300 -0.605 0.000 1.244 73 I CB -0.344 37.645 38.000 -0.018 0.000 1.001 73 I HN 0.592 nan 8.210 nan 0.000 0.536 74 K N -0.511 119.508 120.400 -0.636 0.000 2.481 74 K HA 0.180 4.500 4.320 -0.000 0.000 0.210 74 K C 0.733 177.193 176.600 -0.235 0.000 1.161 74 K CA 0.143 56.258 56.287 -0.287 0.000 1.023 74 K CB 0.509 32.913 32.500 -0.160 0.000 0.971 74 K HN 0.352 nan 8.250 nan 0.000 0.577 75 S N 1.706 117.175 115.700 -0.385 0.000 2.558 75 S HA 0.060 4.530 4.470 -0.000 0.000 0.288 75 S C -1.902 172.694 174.600 -0.007 0.000 1.318 75 S CA -0.904 57.181 58.200 -0.191 0.000 1.056 75 S CB 0.646 63.711 63.200 -0.226 0.000 0.853 75 S HN -0.126 nan 8.310 nan 0.000 0.505 76 P HA -0.055 nan 4.420 nan 0.000 0.223 76 P C 1.091 178.437 177.300 0.076 0.000 1.144 76 P CA 0.833 63.941 63.100 0.014 0.000 0.783 76 P CB -0.159 31.509 31.700 -0.054 0.000 0.771 77 I N -4.023 116.617 120.570 0.116 0.000 2.928 77 I HA -0.078 4.092 4.170 -0.000 0.000 0.266 77 I C 1.541 177.810 176.117 0.254 0.000 1.234 77 I CA 0.440 61.833 61.300 0.155 0.000 1.483 77 I CB -0.759 37.337 38.000 0.160 0.000 1.097 77 I HN 0.054 nan 8.210 nan 0.000 0.455 78 W N 2.722 123.993 121.300 -0.049 0.000 1.992 78 W HA 0.083 4.743 4.660 -0.000 0.000 0.360 78 W C 1.648 178.144 176.519 -0.038 0.000 1.369 78 W CA -0.452 56.864 57.345 -0.049 0.000 1.403 78 W CB 0.955 30.383 29.460 -0.053 0.000 1.215 78 W HN 0.022 nan 8.180 nan 0.000 0.643 79 R N 0.089 120.554 120.500 -0.058 0.000 0.725 79 R HA 0.007 4.347 4.340 -0.000 0.000 0.054 79 R C 0.359 176.709 176.300 0.084 0.000 0.611 79 R CA 0.350 56.434 56.100 -0.027 0.000 2.152 79 R CB -0.838 29.390 30.300 -0.120 0.000 0.594 79 R HN 0.457 nan 8.270 nan 0.000 0.790 80 S N 0.525 116.257 115.700 0.052 0.000 4.076 80 S HA -0.135 4.335 4.470 -0.000 0.000 0.169 80 S C 0.303 174.969 174.600 0.109 0.000 0.372 80 S CA 0.841 59.090 58.200 0.082 0.000 1.357 80 S CB -1.930 61.328 63.200 0.098 0.000 1.728 80 S HN 0.971 nan 8.310 nan 0.000 0.295 81 G N 1.326 110.168 108.800 0.071 0.000 2.955 81 G HA2 0.336 4.296 3.960 -0.000 0.000 0.604 81 G HA3 0.336 4.296 3.960 -0.000 0.000 0.604 81 G C 0.374 175.315 174.900 0.068 0.000 1.572 81 G CA -0.231 44.903 45.100 0.057 0.000 1.016 81 G HN 2.211 nan 8.290 nan 0.000 0.569 82 G N -1.482 107.339 108.800 0.035 0.000 2.481 82 G HA2 0.399 4.359 3.960 -0.000 0.000 0.234 82 G HA3 0.399 4.359 3.960 -0.000 0.000 0.234 82 G C -0.278 174.620 174.900 -0.004 0.000 2.038 82 G CA 0.199 45.308 45.100 0.016 0.000 0.899 82 G HN 1.806 nan 8.290 nan 0.000 0.543 83 V N 1.160 121.067 119.914 -0.012 0.000 2.508 83 V HA 0.323 4.443 4.120 -0.000 0.000 0.281 83 V C 1.747 177.796 176.094 -0.075 0.000 1.041 83 V CA 0.836 63.127 62.300 -0.016 0.000 1.016 83 V CB 0.941 32.769 31.823 0.009 0.000 0.984 83 V HN 0.550 nan 8.190 nan 0.000 0.478 84 T N 2.929 117.410 114.554 -0.122 0.000 2.896 84 T HA 0.055 4.405 4.350 -0.000 0.000 0.263 84 T C 0.648 174.985 174.700 -0.606 0.000 1.050 84 T CA 1.463 63.342 62.100 -0.368 0.000 1.140 84 T CB -0.184 68.445 68.868 -0.398 0.000 0.877 84 T HN 0.517 nan 8.240 nan 0.000 0.457 85 F N 1.044 121.002 119.950 0.013 0.000 2.810 85 F HA 0.607 5.134 4.527 0.000 0.000 0.353 85 F C 0.753 176.560 175.800 0.011 0.000 1.227 85 F CA -1.829 56.178 58.000 0.011 0.000 1.210 85 F CB -0.314 38.693 39.000 0.012 0.000 1.039 85 F HN 0.009 nan 8.300 nan 0.000 0.509 86 A N 1.553 124.444 122.820 0.118 0.000 2.538 86 A HA 0.258 4.578 4.320 -0.000 0.000 0.282 86 A C 0.868 178.507 177.584 0.091 0.000 0.945 86 A CA 0.785 52.872 52.037 0.083 0.000 1.041 86 A CB -0.714 18.311 19.000 0.042 0.000 0.791 86 A HN 0.509 nan 8.150 nan 0.000 0.445 87 A N 4.653 127.522 122.820 0.082 0.000 2.322 87 A HA 0.667 4.987 4.320 -0.000 0.000 0.269 87 A C 0.827 178.437 177.584 0.043 0.000 1.094 87 A CA -0.582 51.493 52.037 0.062 0.000 0.807 87 A CB 0.366 19.402 19.000 0.060 0.000 1.047 87 A HN 0.875 nan 8.150 nan 0.000 0.487 88 R N 0.340 120.856 120.500 0.028 0.000 2.730 88 R HA 0.440 4.780 4.340 -0.000 0.000 0.228 88 R C -2.681 173.622 176.300 0.006 0.000 1.312 88 R CA -2.309 53.800 56.100 0.016 0.000 1.093 88 R CB -1.282 29.023 30.300 0.008 0.000 1.583 88 R HN 0.379 nan 8.270 nan 0.000 0.535 89 P HA -0.077 nan 4.420 nan 0.000 0.261 89 P C -0.616 176.656 177.300 -0.047 0.000 1.165 89 P CA 0.704 63.796 63.100 -0.014 0.000 0.759 89 P CB 0.345 32.035 31.700 -0.016 0.000 0.772 90 Q N 2.648 122.403 119.800 -0.075 0.000 2.340 90 Q HA 0.425 4.765 4.340 -0.000 0.000 0.268 90 Q C -1.475 174.255 176.000 -0.449 0.000 1.031 90 Q CA -0.578 55.104 55.803 -0.202 0.000 0.804 90 Q CB 1.161 29.843 28.738 -0.093 0.000 1.286 90 Q HN 0.279 nan 8.270 nan 0.000 0.448 91 D N 1.491 121.595 120.400 -0.494 0.000 2.391 91 D HA 0.285 4.925 4.640 -0.000 0.000 0.245 91 D C -0.667 175.337 176.300 -0.492 0.000 1.069 91 D CA -0.342 53.390 54.000 -0.447 0.000 0.831 91 D CB 0.760 41.446 40.800 -0.192 0.000 1.204 91 D HN 0.746 nan 8.370 nan 0.000 0.503 92 H N 0.727 119.788 119.070 -0.015 0.000 2.672 92 H HA 0.313 4.869 4.556 -0.000 0.000 0.277 92 H C -0.032 175.283 175.328 -0.022 0.000 1.074 92 H CA -0.443 55.596 56.048 -0.015 0.000 1.173 92 H CB 0.503 30.259 29.762 -0.009 0.000 1.558 92 H HN 0.152 nan 8.280 nan 0.000 0.539 93 S N 3.175 118.896 115.700 0.036 0.000 2.506 93 S HA -0.005 4.465 4.470 -0.000 0.000 0.291 93 S C 0.463 175.062 174.600 -0.002 0.000 1.230 93 S CA -0.370 57.832 58.200 0.003 0.000 1.107 93 S CB 0.419 63.600 63.200 -0.032 0.000 0.942 93 S HN 0.312 nan 8.310 nan 0.000 0.502 94 Q N 2.490 122.293 119.800 0.005 0.000 2.471 94 Q HA 0.126 4.466 4.340 -0.000 0.000 0.223 94 Q C 1.462 177.456 176.000 -0.010 0.000 1.045 94 Q CA -0.254 55.551 55.803 0.003 0.000 0.956 94 Q CB 0.513 29.259 28.738 0.012 0.000 1.249 94 Q HN 0.665 nan 8.270 nan 0.000 0.549 95 K N 0.238 120.634 120.400 -0.006 0.000 2.097 95 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 95 K C -0.169 176.423 176.600 -0.015 0.000 1.050 95 K CA 0.666 56.945 56.287 -0.012 0.000 0.938 95 K CB 0.051 32.548 32.500 -0.006 0.000 0.718 95 K HN 0.427 nan 8.250 nan 0.000 0.442 96 V N 2.264 122.180 119.914 0.004 0.000 4.511 96 V HA -0.219 3.901 4.120 -0.000 0.000 0.437 96 V C -0.360 175.747 176.094 0.022 0.000 0.684 96 V CA 0.574 62.888 62.300 0.024 0.000 1.739 96 V CB -1.537 30.290 31.823 0.008 0.000 2.089 96 V HN 0.561 nan 8.190 nan 0.000 0.487 97 N N 4.419 123.145 118.700 0.042 0.000 2.416 97 N HA 0.040 4.780 4.740 -0.000 0.000 0.265 97 N C 0.340 175.888 175.510 0.064 0.000 1.195 97 N CA 0.008 53.081 53.050 0.038 0.000 0.943 97 N CB 0.744 39.252 38.487 0.036 0.000 1.115 97 N HN 0.815 nan 8.380 nan 0.000 0.481 98 K N 4.089 124.514 120.400 0.041 0.000 2.165 98 K HA -0.047 4.273 4.320 -0.000 0.000 0.270 98 K C 0.471 177.117 176.600 0.076 0.000 1.091 98 K CA 0.462 56.784 56.287 0.058 0.000 1.019 98 K CB 0.015 32.524 32.500 0.014 0.000 1.101 98 K HN 0.776 nan 8.250 nan 0.000 0.397 99 K N 2.553 123.021 120.400 0.113 0.000 1.145 99 K HA -0.071 4.249 4.320 -0.000 0.000 0.097 99 K C 0.654 177.294 176.600 0.066 0.000 2.366 99 K CA 0.236 56.569 56.287 0.077 0.000 1.010 99 K CB -0.763 31.765 32.500 0.047 0.000 2.650 99 K HN 0.494 nan 8.250 nan 0.000 0.347 100 M N 0.352 119.999 119.600 0.079 0.000 2.510 100 M HA 0.101 4.581 4.480 -0.000 0.000 0.256 100 M C 1.530 177.880 176.300 0.084 0.000 1.132 100 M CA 0.664 55.999 55.300 0.059 0.000 1.105 100 M CB 0.036 32.667 32.600 0.051 0.000 1.375 100 M HN 0.300 nan 8.290 nan 0.000 0.477 101 Y N 1.193 121.499 120.300 0.010 0.000 2.286 101 Y HA -0.027 4.523 4.550 -0.000 0.000 0.293 101 Y C 2.123 178.031 175.900 0.012 0.000 1.124 101 Y CA 1.476 59.587 58.100 0.019 0.000 1.178 101 Y CB 0.037 38.514 38.460 0.028 0.000 1.010 101 Y HN -0.009 nan 8.280 nan 0.000 0.536 102 R N -0.155 120.324 120.500 -0.035 0.000 2.052 102 R HA 0.021 4.361 4.340 -0.000 0.000 0.224 102 R C 2.618 178.842 176.300 -0.126 0.000 1.165 102 R CA 1.089 57.113 56.100 -0.126 0.000 0.939 102 R CB -1.214 29.101 30.300 0.025 0.000 0.834 102 R HN 0.418 nan 8.270 nan 0.000 0.435 103 G N 0.246 109.015 108.800 -0.052 0.000 2.568 103 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 103 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 103 G C 1.205 176.065 174.900 -0.066 0.000 1.104 103 G CA 1.126 46.197 45.100 -0.047 0.000 0.738 103 G HN 0.457 nan 8.290 nan 0.000 0.574 104 A N -0.263 122.500 122.820 -0.096 0.000 1.993 104 A HA 0.381 4.701 4.320 -0.000 0.000 0.207 104 A C 2.066 179.569 177.584 -0.135 0.000 1.224 104 A CA 0.345 52.326 52.037 -0.094 0.000 0.749 104 A CB -0.251 18.704 19.000 -0.075 0.000 0.884 104 A HN 0.260 nan 8.150 nan 0.000 0.467 105 L N 0.287 121.368 121.223 -0.237 0.000 2.263 105 L HA -0.191 4.149 4.340 -0.000 0.000 0.216 105 L C 1.750 178.491 176.870 -0.215 0.000 1.111 105 L CA 1.961 56.636 54.840 -0.275 0.000 0.773 105 L CB -0.522 41.274 42.059 -0.438 0.000 0.906 105 L HN 0.457 nan 8.230 nan 0.000 0.439 106 K N -1.215 119.069 120.400 -0.193 0.000 2.116 106 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 106 K C 2.036 178.520 176.600 -0.193 0.000 1.052 106 K CA 1.276 57.425 56.287 -0.231 0.000 0.952 106 K CB 0.006 32.402 32.500 -0.173 0.000 0.729 106 K HN 0.176 nan 8.250 nan 0.000 0.446 107 S N 1.052 116.705 115.700 -0.078 0.000 2.425 107 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 107 S C 1.621 176.290 174.600 0.115 0.000 1.024 107 S CA 0.296 58.525 58.200 0.048 0.000 0.951 107 S CB 0.064 63.338 63.200 0.123 0.000 0.796 107 S HN 0.205 nan 8.310 nan 0.000 0.498 108 I N 1.296 121.898 120.570 0.054 0.000 3.291 108 I HA 0.067 4.237 4.170 -0.000 0.000 0.279 108 I C 1.214 177.309 176.117 -0.036 0.000 1.294 108 I CA 0.775 62.112 61.300 0.063 0.000 1.428 108 I CB -0.102 37.909 38.000 0.018 0.000 1.070 108 I HN 0.230 nan 8.210 nan 0.000 0.478 109 L N -0.946 120.206 121.223 -0.118 0.000 2.547 109 L HA 0.180 4.520 4.340 -0.000 0.000 0.218 109 L C 2.361 179.103 176.870 -0.213 0.000 1.048 109 L CA 1.129 55.852 54.840 -0.194 0.000 0.859 109 L CB -0.198 41.654 42.059 -0.344 0.000 1.128 109 L HN -0.067 nan 8.230 nan 0.000 0.483 110 S N -0.346 115.212 115.700 -0.237 0.000 2.357 110 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 110 S C 1.703 176.276 174.600 -0.045 0.000 1.031 110 S CA 0.920 59.051 58.200 -0.116 0.000 0.982 110 S CB -0.134 63.010 63.200 -0.094 0.000 0.853 110 S HN 0.377 nan 8.310 nan 0.000 0.458 111 E N 1.212 121.343 120.200 -0.114 0.000 2.265 111 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 111 E C 1.746 178.249 176.600 -0.161 0.000 0.996 111 E CA 0.370 56.625 56.400 -0.243 0.000 0.832 111 E CB -0.227 29.091 29.700 -0.638 0.000 0.756 111 E HN 0.317 nan 8.360 nan 0.000 0.491 112 L N 0.365 121.534 121.223 -0.090 0.000 2.362 112 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 112 L C 2.097 178.977 176.870 0.017 0.000 1.134 112 L CA 0.767 55.585 54.840 -0.036 0.000 0.807 112 L CB -0.102 41.945 42.059 -0.020 0.000 0.927 112 L HN 0.024 nan 8.230 nan 0.000 0.447 113 V N -1.169 118.778 119.914 0.056 0.000 3.379 113 V HA -0.012 4.109 4.120 -0.000 0.000 0.249 113 V C 2.432 178.547 176.094 0.035 0.000 1.184 113 V CA 0.461 62.822 62.300 0.101 0.000 1.106 113 V CB 0.206 32.193 31.823 0.272 0.000 0.826 113 V HN 0.344 nan 8.190 nan 0.000 0.465 114 R N -0.315 120.185 120.500 0.001 0.000 2.062 114 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 114 R C 1.329 177.606 176.300 -0.039 0.000 1.128 114 R CA 0.908 56.993 56.100 -0.024 0.000 0.960 114 R CB -0.076 30.194 30.300 -0.051 0.000 0.855 114 R HN 0.362 nan 8.270 nan 0.000 0.432 115 Q N 1.825 121.590 119.800 -0.058 0.000 2.414 115 Q HA -0.025 4.315 4.340 -0.000 0.000 0.286 115 Q C -0.674 175.306 176.000 -0.033 0.000 0.941 115 Q CA 0.256 56.028 55.803 -0.052 0.000 0.951 115 Q CB 0.019 28.714 28.738 -0.071 0.000 1.188 115 Q HN 0.392 nan 8.270 nan 0.000 0.418 116 D N -0.874 119.512 120.400 -0.023 0.000 2.781 116 D HA -0.259 4.381 4.640 -0.000 0.000 0.225 116 D C 0.347 176.638 176.300 -0.015 0.000 1.177 116 D CA 0.760 54.750 54.000 -0.017 0.000 0.620 116 D CB -0.905 39.882 40.800 -0.021 0.000 1.038 116 D HN 0.209 nan 8.370 nan 0.000 0.415 117 R N -1.228 119.265 120.500 -0.011 0.000 2.335 117 R HA 0.341 4.681 4.340 -0.000 0.000 0.223 117 R C -0.075 176.226 176.300 0.001 0.000 0.940 117 R CA -0.325 55.771 56.100 -0.005 0.000 1.086 117 R CB 0.166 30.463 30.300 -0.004 0.000 1.073 117 R HN 0.243 nan 8.270 nan 0.000 0.504 118 L N 1.677 122.902 121.223 0.003 0.000 2.318 118 L HA 0.419 4.759 4.340 -0.000 0.000 0.277 118 L C -0.697 176.161 176.870 -0.020 0.000 1.008 118 L CA -0.774 54.072 54.840 0.010 0.000 0.846 118 L CB 1.336 43.430 42.059 0.059 0.000 1.220 118 L HN 0.076 nan 8.230 nan 0.000 0.423 119 I N 3.512 124.057 120.570 -0.041 0.000 2.306 119 I HA 0.496 4.666 4.170 -0.000 0.000 0.288 119 I C -0.439 175.627 176.117 -0.085 0.000 1.036 119 I CA -0.734 60.523 61.300 -0.071 0.000 1.221 119 I CB 1.493 39.437 38.000 -0.095 0.000 1.385 119 I HN 0.338 nan 8.210 nan 0.000 0.472 120 V N 8.038 127.905 119.914 -0.078 0.000 2.567 120 V HA 0.676 4.796 4.120 -0.000 0.000 0.289 120 V C -0.065 175.979 176.094 -0.083 0.000 1.049 120 V CA -0.120 62.136 62.300 -0.074 0.000 0.969 120 V CB 1.713 33.493 31.823 -0.072 0.000 0.995 120 V HN 0.697 nan 8.190 nan 0.000 0.471 121 V N 3.159 123.031 119.914 -0.070 0.000 2.577 121 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 121 V C -0.296 175.810 176.094 0.020 0.000 1.052 121 V CA -0.779 61.489 62.300 -0.054 0.000 0.891 121 V CB 1.404 33.130 31.823 -0.162 0.000 1.017 121 V HN 0.978 nan 8.190 nan 0.000 0.436 122 E N 4.705 124.923 120.200 0.029 0.000 2.168 122 E HA 0.124 4.474 4.350 -0.000 0.000 0.254 122 E C 0.079 176.728 176.600 0.083 0.000 1.228 122 E CA 0.307 56.733 56.400 0.043 0.000 0.956 122 E CB 0.044 29.762 29.700 0.028 0.000 1.031 122 E HN 0.855 nan 8.360 nan 0.000 0.441 123 K N 3.744 124.201 120.400 0.094 0.000 6.958 123 K HA -0.235 4.085 4.320 -0.000 0.000 0.778 123 K C -1.931 174.794 176.600 0.208 0.000 2.415 123 K CA 0.696 57.049 56.287 0.110 0.000 1.749 123 K CB -0.551 31.988 32.500 0.065 0.000 2.102 123 K HN 0.538 nan 8.250 nan 0.000 0.285 124 F N 4.244 124.199 119.950 0.008 0.000 3.667 124 F HA 0.315 4.842 4.527 -0.000 0.000 0.396 124 F C -0.720 175.087 175.800 0.012 0.000 1.173 124 F CA -0.056 57.949 58.000 0.008 0.000 1.453 124 F CB 0.850 39.854 39.000 0.006 0.000 2.117 124 F HN 0.435 nan 8.300 nan 0.000 0.789 125 S N 1.933 117.536 115.700 -0.163 0.000 3.831 125 S HA 0.911 5.381 4.470 -0.000 0.000 0.222 125 S C -0.879 173.555 174.600 -0.277 0.000 1.036 125 S CA -0.497 57.638 58.200 -0.109 0.000 1.519 125 S CB 1.726 64.905 63.200 -0.035 0.000 1.039 125 S HN 0.419 nan 8.310 nan 0.000 0.690 126 V N 0.375 120.199 119.914 -0.149 0.000 3.221 126 V HA 0.269 4.389 4.120 -0.000 0.000 0.299 126 V C -0.728 175.321 176.094 -0.075 0.000 1.594 126 V CA -0.741 61.472 62.300 -0.145 0.000 1.036 126 V CB 1.905 33.662 31.823 -0.110 0.000 1.107 126 V HN 0.927 nan 8.190 nan 0.000 0.476 127 E N 1.845 122.009 120.200 -0.060 0.000 3.400 127 E HA 0.477 4.827 4.350 -0.000 0.000 0.525 127 E C 0.318 176.910 176.600 -0.014 0.000 0.243 127 E CA 0.481 56.860 56.400 -0.035 0.000 3.036 127 E CB -0.158 29.522 29.700 -0.033 0.000 2.308 127 E HN 0.891 nan 8.360 nan 0.000 0.376 128 A N 0.519 123.334 122.820 -0.008 0.000 2.263 128 A HA 0.509 4.829 4.320 -0.000 0.000 0.318 128 A C -2.346 175.243 177.584 0.008 0.000 1.111 128 A CA -1.771 50.268 52.037 0.003 0.000 0.901 128 A CB -0.201 18.800 19.000 0.001 0.000 1.280 128 A HN 0.228 nan 8.150 nan 0.000 0.503 129 P HA 0.006 nan 4.420 nan 0.000 0.247 129 P C -0.945 176.359 177.300 0.008 0.000 1.141 129 P CA 1.070 64.180 63.100 0.016 0.000 0.858 129 P CB -0.079 31.632 31.700 0.018 0.000 0.804 130 K N 1.698 122.101 120.400 0.006 0.000 2.984 130 K HA 0.121 4.441 4.320 -0.000 0.000 0.211 130 K C 0.130 176.729 176.600 -0.001 0.000 1.174 130 K CA -0.143 56.144 56.287 0.000 0.000 0.978 130 K CB 0.443 32.942 32.500 -0.002 0.000 1.212 130 K HN 0.250 nan 8.250 nan 0.000 0.589 131 T N -1.630 112.921 114.554 -0.005 0.000 3.535 131 T HA 0.187 4.537 4.350 -0.000 0.000 0.238 131 T C 0.755 175.446 174.700 -0.015 0.000 0.909 131 T CA 0.136 62.229 62.100 -0.011 0.000 0.928 131 T CB -0.024 68.832 68.868 -0.020 0.000 1.134 131 T HN 0.492 nan 8.240 nan 0.000 0.627 132 K N -0.498 119.897 120.400 -0.008 0.000 2.479 132 K HA 0.244 4.564 4.320 -0.000 0.000 0.175 132 K C 0.927 177.526 176.600 -0.002 0.000 1.873 132 K CA -0.040 56.242 56.287 -0.008 0.000 1.147 132 K CB 0.115 32.609 32.500 -0.009 0.000 1.777 132 K HN 0.372 nan 8.250 nan 0.000 0.558 133 L N 1.150 122.372 121.223 -0.001 0.000 2.296 133 L HA 0.145 4.485 4.340 -0.000 0.000 0.193 133 L C 1.928 178.801 176.870 0.005 0.000 1.123 133 L CA 0.560 55.400 54.840 0.000 0.000 0.805 133 L CB -0.204 41.853 42.059 -0.004 0.000 1.004 133 L HN 0.200 nan 8.230 nan 0.000 0.478 134 L N 0.815 122.041 121.223 0.004 0.000 2.450 134 L HA -0.105 4.235 4.340 -0.000 0.000 0.225 134 L C 2.047 178.932 176.870 0.026 0.000 1.145 134 L CA 1.756 56.604 54.840 0.014 0.000 0.801 134 L CB -0.860 41.205 42.059 0.011 0.000 0.924 134 L HN 0.373 nan 8.230 nan 0.000 0.447 135 A N -0.966 121.864 122.820 0.017 0.000 1.832 135 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 135 A C 1.833 179.432 177.584 0.024 0.000 1.242 135 A CA 0.953 53.001 52.037 0.018 0.000 0.603 135 A CB -0.543 18.459 19.000 0.004 0.000 0.902 135 A HN 0.492 nan 8.150 nan 0.000 0.455 136 Q N -0.388 119.423 119.800 0.018 0.000 2.491 136 Q HA -0.007 4.333 4.340 -0.000 0.000 0.214 136 Q C 1.075 177.092 176.000 0.027 0.000 0.970 136 Q CA 0.844 56.659 55.803 0.020 0.000 0.960 136 Q CB 0.029 28.775 28.738 0.013 0.000 0.996 136 Q HN 0.575 nan 8.270 nan 0.000 0.524 137 K N 0.176 120.596 120.400 0.034 0.000 2.323 137 K HA 0.137 4.457 4.320 -0.000 0.000 0.197 137 K C 1.654 178.302 176.600 0.081 0.000 1.043 137 K CA 0.289 56.603 56.287 0.046 0.000 0.997 137 K CB 0.296 32.815 32.500 0.032 0.000 0.807 137 K HN 0.127 nan 8.250 nan 0.000 0.497 138 L N 0.860 122.130 121.223 0.079 0.000 2.209 138 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 138 L C 1.913 178.821 176.870 0.064 0.000 1.094 138 L CA 0.970 55.866 54.840 0.093 0.000 0.790 138 L CB -0.378 41.728 42.059 0.079 0.000 0.932 138 L HN 0.140 nan 8.230 nan 0.000 0.447 139 K N -0.607 119.822 120.400 0.048 0.000 2.442 139 K HA -0.135 4.185 4.320 -0.000 0.000 0.198 139 K C 0.921 177.542 176.600 0.036 0.000 1.042 139 K CA 1.192 57.500 56.287 0.035 0.000 0.958 139 K CB -0.181 32.335 32.500 0.027 0.000 0.766 139 K HN 0.188 nan 8.250 nan 0.000 0.474 140 D N 1.344 121.773 120.400 0.048 0.000 2.144 140 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 140 D C 1.507 177.838 176.300 0.052 0.000 0.978 140 D CA 1.349 55.378 54.000 0.050 0.000 0.833 140 D CB -0.064 40.774 40.800 0.062 0.000 0.961 140 D HN 0.290 nan 8.370 nan 0.000 0.470 141 M N -0.275 119.362 119.600 0.061 0.000 2.595 141 M HA 0.239 4.719 4.480 -0.000 0.000 0.248 141 M C 0.615 176.923 176.300 0.013 0.000 1.119 141 M CA 0.209 55.529 55.300 0.033 0.000 1.079 141 M CB 0.127 32.736 32.600 0.015 0.000 1.472 141 M HN 0.025 nan 8.290 nan 0.000 0.501 142 A N 0.134 122.967 122.820 0.021 0.000 2.815 142 A HA -0.118 4.202 4.320 -0.000 0.000 0.292 142 A C -0.483 177.107 177.584 0.010 0.000 1.457 142 A CA 0.096 52.141 52.037 0.014 0.000 0.735 142 A CB -2.246 16.759 19.000 0.008 0.000 1.056 142 A HN 0.334 nan 8.150 nan 0.000 0.474 143 L N -0.246 120.987 121.223 0.016 0.000 2.319 143 L HA 0.898 5.238 4.340 -0.000 0.000 0.267 143 L C 0.291 177.178 176.870 0.027 0.000 1.011 143 L CA 0.327 55.176 54.840 0.016 0.000 0.818 143 L CB 1.795 43.859 42.059 0.009 0.000 1.316 143 L HN 0.705 nan 8.230 nan 0.000 0.432 144 E N -0.937 119.282 120.200 0.031 0.000 2.445 144 E HA 0.410 4.760 4.350 -0.000 0.000 0.273 144 E C -1.377 175.259 176.600 0.060 0.000 0.961 144 E CA -0.884 55.540 56.400 0.039 0.000 0.807 144 E CB 1.049 30.763 29.700 0.024 0.000 1.362 144 E HN 0.393 nan 8.360 nan 0.000 0.453 145 D N 0.016 120.456 120.400 0.067 0.000 2.886 145 D HA -0.125 4.515 4.640 -0.000 0.000 0.221 145 D C -0.989 175.457 176.300 0.243 0.000 1.227 145 D CA 0.599 54.666 54.000 0.112 0.000 0.746 145 D CB -0.819 39.997 40.800 0.026 0.000 0.935 145 D HN 0.278 nan 8.370 nan 0.000 0.399 146 V N 2.098 122.150 119.914 0.229 0.000 2.612 146 V HA 0.246 4.366 4.120 -0.000 0.000 0.301 146 V C 1.160 177.311 176.094 0.095 0.000 1.046 146 V CA -0.747 61.641 62.300 0.147 0.000 0.946 146 V CB 2.309 34.178 31.823 0.078 0.000 1.003 146 V HN 0.254 nan 8.190 nan 0.000 0.459 147 L N 3.973 125.153 121.223 -0.071 0.000 2.356 147 L HA 0.418 4.758 4.340 -0.000 0.000 0.193 147 L C 0.204 176.971 176.870 -0.171 0.000 1.087 147 L CA 0.878 55.540 54.840 -0.297 0.000 0.817 147 L CB 0.307 42.140 42.059 -0.376 0.000 1.035 147 L HN 0.591 nan 8.230 nan 0.000 0.482 148 I N 1.516 122.031 120.570 -0.090 0.000 7.253 148 I HA -0.193 3.977 4.170 -0.000 0.000 0.126 148 I C -0.455 175.643 176.117 -0.032 0.000 1.837 148 I CA 0.548 61.827 61.300 -0.035 0.000 2.037 148 I CB -1.158 36.827 38.000 -0.025 0.000 3.621 148 I HN 0.314 nan 8.210 nan 0.000 0.169 149 I N 7.167 127.734 120.570 -0.005 0.000 2.542 149 I HA 0.428 4.598 4.170 -0.000 0.000 0.278 149 I C 0.766 176.907 176.117 0.040 0.000 1.069 149 I CA 0.097 61.404 61.300 0.012 0.000 1.100 149 I CB 1.328 39.323 38.000 -0.008 0.000 1.204 149 I HN 0.713 nan 8.210 nan 0.000 0.470 150 T N 2.324 116.916 114.554 0.062 0.000 4.030 150 T HA 0.536 4.886 4.350 -0.000 0.000 0.282 150 T C 1.019 175.755 174.700 0.060 0.000 1.102 150 T CA 0.462 62.605 62.100 0.071 0.000 1.138 150 T CB 0.571 69.491 68.868 0.087 0.000 2.308 150 T HN 0.537 nan 8.240 nan 0.000 0.456 151 G N -1.415 107.420 108.800 0.058 0.000 2.659 151 G HA2 0.271 4.231 3.960 -0.000 0.000 0.197 151 G HA3 0.271 4.231 3.960 -0.000 0.000 0.197 151 G C 1.032 175.958 174.900 0.043 0.000 1.099 151 G CA 0.589 45.718 45.100 0.048 0.000 0.759 151 G HN 0.718 nan 8.290 nan 0.000 0.715 152 E N -0.690 119.537 120.200 0.044 0.000 2.617 152 E HA 0.216 4.566 4.350 -0.000 0.000 0.208 152 E C 0.220 176.844 176.600 0.040 0.000 0.888 152 E CA -0.304 56.115 56.400 0.032 0.000 1.485 152 E CB 1.109 30.820 29.700 0.018 0.000 1.482 152 E HN 0.091 nan 8.360 nan 0.000 0.813 153 L N 3.471 124.732 121.223 0.065 0.000 2.277 153 L HA -0.173 4.167 4.340 -0.000 0.000 0.461 153 L C -1.332 175.581 176.870 0.071 0.000 1.003 153 L CA 0.479 55.380 54.840 0.102 0.000 1.248 153 L CB -0.011 42.158 42.059 0.184 0.000 1.025 153 L HN 0.355 nan 8.230 nan 0.000 0.523 154 D N 3.731 124.177 120.400 0.077 0.000 2.350 154 D HA 0.098 4.738 4.640 -0.000 0.000 0.249 154 D C 0.445 176.790 176.300 0.074 0.000 1.119 154 D CA -0.296 53.733 54.000 0.048 0.000 0.886 154 D CB 1.024 41.848 40.800 0.041 0.000 1.195 154 D HN 0.575 nan 8.370 nan 0.000 0.437 155 E N 0.973 121.172 120.200 -0.003 0.000 2.888 155 E HA -0.074 4.276 4.350 -0.000 0.000 0.271 155 E C -0.222 176.422 176.600 0.075 0.000 1.527 155 E CA 0.049 56.448 56.400 -0.001 0.000 1.700 155 E CB -0.268 29.372 29.700 -0.100 0.000 1.410 155 E HN 0.385 nan 8.360 nan 0.000 0.445 156 N N -0.633 118.132 118.700 0.109 0.000 2.631 156 N HA -0.009 4.731 4.740 -0.000 0.000 0.255 156 N C 1.190 176.754 175.510 0.090 0.000 1.037 156 N CA 0.357 53.455 53.050 0.079 0.000 0.919 156 N CB 0.003 38.516 38.487 0.042 0.000 1.708 156 N HN 0.300 nan 8.380 nan 0.000 0.530 157 L N -0.311 120.971 121.223 0.099 0.000 2.156 157 L HA 0.296 4.636 4.340 -0.000 0.000 0.208 157 L C 1.802 178.733 176.870 0.103 0.000 1.095 157 L CA 1.524 56.411 54.840 0.079 0.000 0.770 157 L CB -1.001 41.100 42.059 0.069 0.000 0.914 157 L HN 0.065 nan 8.230 nan 0.000 0.439 158 F N -0.024 119.934 119.950 0.013 0.000 2.171 158 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 158 F C 2.014 177.823 175.800 0.016 0.000 1.090 158 F CA 1.377 59.386 58.000 0.016 0.000 1.293 158 F CB -0.012 38.997 39.000 0.014 0.000 1.013 158 F HN 0.205 nan 8.300 nan 0.000 0.486 159 L N -0.582 120.770 121.223 0.215 0.000 2.610 159 L HA 0.249 4.589 4.340 -0.000 0.000 0.232 159 L C 0.864 177.767 176.870 0.055 0.000 1.149 159 L CA 0.544 55.461 54.840 0.129 0.000 0.872 159 L CB -1.282 40.839 42.059 0.103 0.000 0.992 159 L HN 0.095 nan 8.230 nan 0.000 0.447 160 A N -2.196 120.642 122.820 0.029 0.000 2.616 160 A HA 0.747 5.067 4.320 -0.000 0.000 0.253 160 A C 1.292 178.853 177.584 -0.037 0.000 1.239 160 A CA -0.057 51.980 52.037 -0.000 0.000 0.914 160 A CB 0.362 19.366 19.000 0.007 0.000 1.454 160 A HN 0.669 nan 8.150 nan 0.000 0.460 161 A N -1.593 121.209 122.820 -0.030 0.000 3.100 161 A HA -0.245 4.075 4.320 -0.000 0.000 0.268 161 A C 1.601 179.150 177.584 -0.058 0.000 1.227 161 A CA 2.175 54.189 52.037 -0.039 0.000 0.967 161 A CB -1.815 17.153 19.000 -0.054 0.000 1.066 161 A HN 0.773 nan 8.150 nan 0.000 0.787 162 R N -0.772 119.695 120.500 -0.055 0.000 2.033 162 R HA 0.100 4.440 4.340 -0.000 0.000 0.219 162 R C 1.616 177.909 176.300 -0.011 0.000 1.223 162 R CA 0.653 56.726 56.100 -0.046 0.000 0.971 162 R CB -0.418 29.860 30.300 -0.037 0.000 0.855 162 R HN 0.626 nan 8.270 nan 0.000 0.452 163 N N 1.202 119.892 118.700 -0.017 0.000 2.627 163 N HA -0.055 4.685 4.740 -0.000 0.000 0.196 163 N C -0.497 174.966 175.510 -0.079 0.000 1.268 163 N CA 0.095 53.126 53.050 -0.033 0.000 0.904 163 N CB 0.187 38.653 38.487 -0.035 0.000 1.016 163 N HN 0.003 nan 8.380 nan 0.000 0.448 164 L N 1.501 122.699 121.223 -0.043 0.000 2.265 164 L HA 0.127 4.467 4.340 -0.000 0.000 0.289 164 L C 1.129 178.028 176.870 0.048 0.000 1.033 164 L CA -0.202 54.612 54.840 -0.043 0.000 0.814 164 L CB 1.035 43.087 42.059 -0.011 0.000 1.203 164 L HN 0.144 nan 8.230 nan 0.000 0.423 165 H N 4.000 123.080 119.070 0.016 0.000 2.610 165 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 165 H C 0.874 176.227 175.328 0.042 0.000 1.035 165 H CA 1.585 57.645 56.048 0.019 0.000 1.123 165 H CB 0.140 29.905 29.762 0.005 0.000 1.447 165 H HN 0.301 nan 8.280 nan 0.000 0.659 166 K N 0.633 121.153 120.400 0.201 0.000 2.664 166 K HA 0.060 4.380 4.320 -0.000 0.000 0.193 166 K C -0.382 176.338 176.600 0.199 0.000 1.028 166 K CA 0.106 56.475 56.287 0.136 0.000 1.005 166 K CB -0.522 32.030 32.500 0.087 0.000 0.815 166 K HN 0.042 nan 8.250 nan 0.000 0.496 167 V N -1.122 118.900 119.914 0.180 0.000 2.971 167 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 167 V C -1.441 174.705 176.094 0.088 0.000 1.130 167 V CA -0.843 61.544 62.300 0.145 0.000 0.964 167 V CB 2.466 34.336 31.823 0.078 0.000 1.029 167 V HN 0.044 nan 8.190 nan 0.000 0.427 168 D N 1.831 122.239 120.400 0.014 0.000 2.801 168 D HA 0.703 5.343 4.640 -0.000 0.000 0.277 168 D C -1.073 175.133 176.300 -0.156 0.000 1.125 168 D CA 0.326 54.285 54.000 -0.069 0.000 1.102 168 D CB 2.498 43.270 40.800 -0.046 0.000 1.400 168 D HN 0.759 nan 8.370 nan 0.000 0.601 169 V N 0.055 119.814 119.914 -0.259 0.000 2.465 169 V HA 0.687 4.807 4.120 -0.000 0.000 0.263 169 V C -0.226 175.741 176.094 -0.210 0.000 0.981 169 V CA -0.754 61.340 62.300 -0.344 0.000 0.838 169 V CB 0.593 31.951 31.823 -0.775 0.000 1.068 169 V HN 0.306 nan 8.190 nan 0.000 0.458 170 R N 2.072 122.536 120.500 -0.059 0.000 2.843 170 R HA 0.816 5.156 4.340 -0.000 0.000 0.232 170 R C 0.049 176.401 176.300 0.088 0.000 1.305 170 R CA -0.121 56.011 56.100 0.054 0.000 1.096 170 R CB 1.121 31.424 30.300 0.004 0.000 1.455 170 R HN 0.863 nan 8.270 nan 0.000 0.520 171 D N -1.425 119.033 120.400 0.097 0.000 3.603 171 D HA 0.233 4.873 4.640 -0.000 0.000 0.280 171 D C 0.305 176.641 176.300 0.060 0.000 1.435 171 D CA -0.360 53.689 54.000 0.082 0.000 1.005 171 D CB 0.245 41.106 40.800 0.102 0.000 1.321 171 D HN 0.380 nan 8.370 nan 0.000 0.639 172 A N 0.172 123.027 122.820 0.059 0.000 1.878 172 A HA 0.109 4.429 4.320 -0.000 0.000 0.213 172 A C 1.459 179.078 177.584 0.059 0.000 1.192 172 A CA 1.661 53.731 52.037 0.054 0.000 0.619 172 A CB -0.932 18.097 19.000 0.049 0.000 0.837 172 A HN 0.603 nan 8.150 nan 0.000 0.446 173 T N -2.157 112.431 114.554 0.057 0.000 2.992 173 T HA 0.511 4.861 4.350 -0.000 0.000 0.299 173 T C 0.394 175.135 174.700 0.068 0.000 1.027 173 T CA 0.203 62.337 62.100 0.057 0.000 1.001 173 T CB 0.142 69.034 68.868 0.041 0.000 1.005 173 T HN 1.429 nan 8.240 nan 0.000 0.599 174 G N 2.243 111.091 108.800 0.081 0.000 2.542 174 G HA2 0.010 3.970 3.960 -0.000 0.000 0.223 174 G HA3 0.010 3.970 3.960 -0.000 0.000 0.223 174 G C -0.399 174.556 174.900 0.091 0.000 1.041 174 G CA -0.840 44.316 45.100 0.093 0.000 0.928 174 G HN 0.759 nan 8.290 nan 0.000 0.558 175 I N 2.153 122.782 120.570 0.097 0.000 2.322 175 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 175 I C -1.034 175.153 176.117 0.116 0.000 1.060 175 I CA -1.225 60.123 61.300 0.081 0.000 1.309 175 I CB 0.621 38.665 38.000 0.073 0.000 1.415 175 I HN 0.085 nan 8.210 nan 0.000 0.492 176 D N 9.582 130.012 120.400 0.050 0.000 2.425 176 D HA 0.282 4.922 4.640 -0.000 0.000 0.240 176 D C -2.029 174.188 176.300 -0.139 0.000 1.080 176 D CA -1.306 52.700 54.000 0.009 0.000 0.836 176 D CB 1.656 42.458 40.800 0.002 0.000 1.125 176 D HN 0.290 nan 8.370 nan 0.000 0.525 177 P HA -0.153 nan 4.420 nan 0.000 0.223 177 P C 1.515 178.694 177.300 -0.203 0.000 1.144 177 P CA 0.390 63.396 63.100 -0.157 0.000 0.783 177 P CB 0.560 32.206 31.700 -0.090 0.000 0.771 178 V N 0.461 120.165 119.914 -0.349 0.000 2.221 178 V HA -0.247 3.873 4.120 -0.000 0.000 0.242 178 V C 2.328 178.404 176.094 -0.031 0.000 1.041 178 V CA 2.843 65.014 62.300 -0.214 0.000 0.995 178 V CB -1.280 30.383 31.823 -0.268 0.000 0.635 178 V HN 0.245 nan 8.190 nan 0.000 0.448 179 S N 0.706 116.401 115.700 -0.008 0.000 2.387 179 S HA -0.229 4.241 4.470 -0.000 0.000 0.230 179 S C 2.018 176.656 174.600 0.063 0.000 1.035 179 S CA 2.053 60.315 58.200 0.103 0.000 1.014 179 S CB -1.081 61.923 63.200 -0.326 0.000 0.836 179 S HN 0.578 nan 8.310 nan 0.000 0.466 180 L N -0.129 121.062 121.223 -0.052 0.000 2.064 180 L HA -0.117 4.223 4.340 -0.000 0.000 0.216 180 L C 2.416 179.314 176.870 0.046 0.000 1.077 180 L CA 1.687 56.506 54.840 -0.034 0.000 0.766 180 L CB -0.614 41.414 42.059 -0.050 0.000 0.890 180 L HN 0.369 nan 8.230 nan 0.000 0.435 181 I N -0.912 119.700 120.570 0.070 0.000 3.976 181 I HA 0.144 4.314 4.170 -0.000 0.000 0.337 181 I C 1.713 177.898 176.117 0.113 0.000 1.359 181 I CA 0.240 61.589 61.300 0.082 0.000 1.098 181 I CB 0.308 38.352 38.000 0.074 0.000 1.027 181 I HN 0.019 nan 8.210 nan 0.000 0.394 182 A N -0.314 122.632 122.820 0.210 0.000 2.303 182 A HA 0.363 4.683 4.320 -0.000 0.000 0.217 182 A C 0.071 177.704 177.584 0.082 0.000 1.205 182 A CA 0.244 52.382 52.037 0.167 0.000 0.875 182 A CB -0.178 18.948 19.000 0.211 0.000 0.910 182 A HN 0.194 nan 8.150 nan 0.000 0.501 183 F N -0.777 119.160 119.950 -0.021 0.000 2.520 183 F HA 0.329 4.856 4.527 -0.000 0.000 0.322 183 F C 0.873 176.662 175.800 -0.018 0.000 1.103 183 F CA -1.724 56.265 58.000 -0.018 0.000 0.926 183 F CB 1.319 40.308 39.000 -0.018 0.000 1.154 183 F HN 0.097 nan 8.300 nan 0.000 0.453 184 D N 1.570 122.034 120.400 0.107 0.000 2.310 184 D HA -0.071 4.569 4.640 -0.000 0.000 0.212 184 D C -0.253 176.084 176.300 0.062 0.000 0.965 184 D CA 1.118 55.151 54.000 0.055 0.000 0.879 184 D CB 0.358 41.168 40.800 0.016 0.000 0.921 184 D HN 0.488 nan 8.370 nan 0.000 0.510 185 K N 0.427 120.887 120.400 0.099 0.000 2.695 185 K HA 0.237 4.557 4.320 -0.000 0.000 0.255 185 K C -1.298 175.336 176.600 0.056 0.000 1.016 185 K CA -0.432 55.890 56.287 0.058 0.000 0.928 185 K CB 2.997 35.518 32.500 0.035 0.000 1.235 185 K HN -0.216 nan 8.250 nan 0.000 0.467 186 V N 4.063 123.987 119.914 0.017 0.000 2.617 186 V HA 0.254 4.374 4.120 -0.000 0.000 0.298 186 V C 0.895 176.964 176.094 -0.042 0.000 1.048 186 V CA -0.202 62.082 62.300 -0.028 0.000 0.964 186 V CB 1.628 33.425 31.823 -0.043 0.000 1.004 186 V HN 0.606 nan 8.190 nan 0.000 0.466 187 V N 5.639 125.520 119.914 -0.056 0.000 2.278 187 V HA 0.076 4.196 4.120 -0.000 0.000 0.231 187 V C 1.281 177.340 176.094 -0.059 0.000 1.048 187 V CA 1.311 63.570 62.300 -0.069 0.000 1.015 187 V CB -0.545 31.250 31.823 -0.047 0.000 0.652 187 V HN 1.041 nan 8.190 nan 0.000 0.466 188 M N 1.073 120.655 119.600 -0.029 0.000 4.046 188 M HA -0.160 4.320 4.480 -0.000 0.000 0.157 188 M C 0.049 176.344 176.300 -0.008 0.000 1.532 188 M CA 0.559 55.856 55.300 -0.006 0.000 1.097 188 M CB -0.453 32.151 32.600 0.007 0.000 1.346 188 M HN 0.771 nan 8.290 nan 0.000 0.191 189 T N 2.248 116.815 114.554 0.023 0.000 2.893 189 T HA 0.835 5.185 4.350 -0.000 0.000 0.279 189 T C 1.184 175.902 174.700 0.030 0.000 0.991 189 T CA -0.299 61.823 62.100 0.036 0.000 0.950 189 T CB 1.389 70.310 68.868 0.089 0.000 1.223 189 T HN 0.970 nan 8.240 nan 0.000 0.585 190 A N 0.620 123.462 122.820 0.036 0.000 1.859 190 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 190 A C 2.055 179.656 177.584 0.028 0.000 1.198 190 A CA 2.331 54.382 52.037 0.024 0.000 0.629 190 A CB -1.551 17.466 19.000 0.029 0.000 0.830 190 A HN 0.959 nan 8.150 nan 0.000 0.446 191 D N -0.407 120.016 120.400 0.037 0.000 2.154 191 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 191 D C 2.216 178.539 176.300 0.038 0.000 1.003 191 D CA 1.978 56.000 54.000 0.036 0.000 0.849 191 D CB -0.487 40.337 40.800 0.040 0.000 0.942 191 D HN 0.403 nan 8.370 nan 0.000 0.446 192 A N 0.126 122.972 122.820 0.042 0.000 1.882 192 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 192 A C 2.547 180.162 177.584 0.053 0.000 1.253 192 A CA 2.803 54.868 52.037 0.047 0.000 0.664 192 A CB -1.181 17.848 19.000 0.047 0.000 0.838 192 A HN 0.220 nan 8.150 nan 0.000 0.460 193 V N -0.026 119.919 119.914 0.051 0.000 2.828 193 V HA -0.280 3.840 4.120 -0.000 0.000 0.260 193 V C 2.279 178.403 176.094 0.051 0.000 1.101 193 V CA 2.294 64.631 62.300 0.060 0.000 1.123 193 V CB -0.914 30.923 31.823 0.023 0.000 0.704 193 V HN 0.540 nan 8.190 nan 0.000 0.493 194 K N 0.158 120.581 120.400 0.039 0.000 2.007 194 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 194 K C 2.304 178.927 176.600 0.038 0.000 1.047 194 K CA 1.498 57.804 56.287 0.033 0.000 0.937 194 K CB -0.114 32.402 32.500 0.026 0.000 0.718 194 K HN 0.479 nan 8.250 nan 0.000 0.438 195 Q N 0.226 120.051 119.800 0.041 0.000 2.250 195 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 195 Q C 1.888 177.918 176.000 0.049 0.000 0.941 195 Q CA 0.578 56.406 55.803 0.041 0.000 0.872 195 Q CB -0.123 28.637 28.738 0.038 0.000 0.965 195 Q HN -0.023 nan 8.270 nan 0.000 0.480 196 V N 1.451 121.399 119.914 0.058 0.000 3.026 196 V HA -0.221 3.899 4.120 -0.000 0.000 0.265 196 V C 2.091 178.235 176.094 0.084 0.000 1.121 196 V CA 1.800 64.139 62.300 0.066 0.000 1.142 196 V CB -0.438 31.430 31.823 0.076 0.000 0.730 196 V HN 0.371 nan 8.190 nan 0.000 0.503 197 E N 0.997 121.247 120.200 0.084 0.000 2.107 197 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 197 E C 2.044 178.685 176.600 0.069 0.000 0.982 197 E CA 1.553 58.008 56.400 0.092 0.000 0.809 197 E CB 0.035 29.776 29.700 0.068 0.000 0.756 197 E HN 0.665 nan 8.360 nan 0.000 0.459 198 E N -1.320 118.911 120.200 0.052 0.000 2.562 198 E HA 0.164 4.514 4.350 -0.000 0.000 0.214 198 E C 1.403 178.026 176.600 0.039 0.000 0.979 198 E CA -0.200 56.225 56.400 0.041 0.000 1.002 198 E CB 0.114 29.834 29.700 0.034 0.000 1.048 198 E HN 0.276 nan 8.360 nan 0.000 0.488 199 M N 0.211 119.837 119.600 0.042 0.000 2.081 199 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 199 M C 1.339 177.663 176.300 0.040 0.000 1.075 199 M CA 1.186 56.513 55.300 0.044 0.000 1.133 199 M CB 0.141 32.771 32.600 0.049 0.000 1.330 199 M HN 0.204 nan 8.290 nan 0.000 0.414 200 L N 1.035 122.273 121.223 0.026 0.000 2.261 200 L HA -0.036 4.304 4.340 -0.000 0.000 0.216 200 L C 1.338 178.216 176.870 0.013 0.000 1.114 200 L CA 1.131 55.974 54.840 0.004 0.000 0.777 200 L CB -2.203 39.836 42.059 -0.033 0.000 0.910 200 L HN 0.636 nan 8.230 nan 0.000 0.440 201 A N 0.000 122.835 122.820 0.026 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.053 52.037 0.027 0.000 0.836 201 A CB 0.000 19.016 19.000 0.026 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486