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 2vnq_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.552 176.600 -0.081 0.000 1.382 4 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 4 E CB 0.000 29.642 29.700 -0.096 0.000 0.812 5 H N -0.780 118.280 119.070 -0.016 0.000 2.864 5 H HA 0.789 5.342 4.556 -0.005 0.000 0.354 5 H C -0.372 174.900 175.328 -0.094 0.000 1.208 5 H CA -0.946 55.069 56.048 -0.056 0.000 1.191 5 H CB 1.502 31.241 29.762 -0.039 0.000 1.889 5 H HN 0.281 nan 8.280 nan 0.000 0.574 6 V N -0.969 118.932 119.914 -0.021 0.000 2.815 6 V HA 0.521 4.638 4.120 -0.005 0.000 0.314 6 V C 0.009 176.157 176.094 0.089 0.000 1.064 6 V CA -1.154 61.105 62.300 -0.069 0.000 0.952 6 V CB 1.588 33.153 31.823 -0.430 0.000 1.020 6 V HN 0.657 nan 8.190 nan 0.000 0.439 7 I N 3.973 124.631 120.570 0.146 0.000 2.312 7 I HA 0.326 4.492 4.170 -0.005 0.000 0.291 7 I C 0.030 176.206 176.117 0.098 0.000 1.031 7 I CA -0.230 61.140 61.300 0.118 0.000 1.293 7 I CB 0.970 39.048 38.000 0.130 0.000 1.403 7 I HN 0.498 nan 8.210 nan 0.000 0.484 8 L N 7.203 128.455 121.223 0.049 0.000 2.436 8 L HA 0.457 4.794 4.340 -0.005 0.000 0.265 8 L C -0.269 176.621 176.870 0.033 0.000 1.168 8 L CA -0.344 54.523 54.840 0.044 0.000 0.815 8 L CB 0.508 42.571 42.059 0.007 0.000 1.109 8 L HN 0.448 nan 8.230 nan 0.000 0.462 9 L N 1.791 123.028 121.223 0.024 0.000 2.388 9 L HA 0.446 4.783 4.340 -0.005 0.000 0.264 9 L C -0.239 176.628 176.870 -0.006 0.000 0.998 9 L CA -0.713 54.131 54.840 0.007 0.000 0.817 9 L CB 2.036 44.094 42.059 -0.001 0.000 1.338 9 L HN 0.721 nan 8.230 nan 0.000 0.414 10 N N 0.805 119.500 118.700 -0.008 0.000 2.405 10 N HA 0.330 5.067 4.740 -0.005 0.000 0.269 10 N C 0.910 176.409 175.510 -0.018 0.000 1.249 10 N CA -0.224 52.819 53.050 -0.012 0.000 0.974 10 N CB 1.427 39.909 38.487 -0.008 0.000 1.204 10 N HN 0.681 nan 8.380 nan 0.000 0.565 11 A N -0.236 122.573 122.820 -0.019 0.000 2.084 11 A HA -0.206 4.111 4.320 -0.005 0.000 0.221 11 A C 1.883 179.457 177.584 -0.016 0.000 1.161 11 A CA 1.222 53.246 52.037 -0.021 0.000 0.653 11 A CB -0.540 18.450 19.000 -0.017 0.000 0.802 11 A HN 0.745 nan 8.150 nan 0.000 0.457 12 Q N -1.330 118.464 119.800 -0.010 0.000 2.444 12 Q HA 0.195 4.532 4.340 -0.005 0.000 0.206 12 Q C 1.188 177.186 176.000 -0.004 0.000 0.948 12 Q CA 0.775 56.575 55.803 -0.005 0.000 0.946 12 Q CB -0.637 28.101 28.738 -0.001 0.000 1.027 12 Q HN 1.138 nan 8.270 nan 0.000 0.513 13 G N 0.698 109.494 108.800 -0.008 0.000 2.143 13 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.248 13 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.248 13 G C -0.013 174.890 174.900 0.007 0.000 0.991 13 G CA 0.267 45.364 45.100 -0.005 0.000 0.689 13 G HN 0.252 nan 8.290 nan 0.000 0.522 14 V N 2.253 122.169 119.914 0.005 0.000 2.465 14 V HA 0.486 4.603 4.120 -0.005 0.000 0.279 14 V C -1.478 174.622 176.094 0.009 0.000 1.045 14 V CA -1.495 60.810 62.300 0.009 0.000 0.938 14 V CB 1.632 33.458 31.823 0.006 0.000 0.986 14 V HN 0.199 nan 8.190 nan 0.000 0.467 15 P HA 0.249 nan 4.420 nan 0.000 0.281 15 P C 0.391 177.694 177.300 0.006 0.000 1.252 15 P CA -0.144 62.965 63.100 0.015 0.000 0.778 15 P CB 0.984 32.698 31.700 0.023 0.000 0.895 16 T N -0.478 114.077 114.554 0.002 0.000 3.003 16 T HA 0.541 4.888 4.350 -0.005 0.000 0.261 16 T C 0.750 175.442 174.700 -0.012 0.000 1.003 16 T CA 0.353 62.449 62.100 -0.006 0.000 0.917 16 T CB 0.013 68.877 68.868 -0.007 0.000 1.084 16 T HN 0.605 nan 8.240 nan 0.000 0.522 17 G N -0.185 108.607 108.800 -0.013 0.000 2.398 17 G HA2 0.419 4.376 3.960 -0.005 0.000 0.251 17 G HA3 0.419 4.376 3.960 -0.005 0.000 0.251 17 G C -1.530 173.352 174.900 -0.031 0.000 1.277 17 G CA -0.115 44.968 45.100 -0.028 0.000 0.927 17 G HN 0.318 nan 8.290 nan 0.000 0.477 18 T N -0.232 114.292 114.554 -0.050 0.000 2.932 18 T HA 0.683 5.029 4.350 -0.005 0.000 0.318 18 T C -1.262 173.406 174.700 -0.054 0.000 1.265 18 T CA -0.354 61.712 62.100 -0.058 0.000 1.036 18 T CB 1.294 70.075 68.868 -0.145 0.000 1.209 18 T HN 0.690 nan 8.240 nan 0.000 0.484 19 L N 1.275 122.473 121.223 -0.041 0.000 2.415 19 L HA 0.571 4.908 4.340 -0.005 0.000 0.256 19 L C -0.202 176.656 176.870 -0.020 0.000 1.010 19 L CA -1.148 53.662 54.840 -0.050 0.000 0.826 19 L CB 1.946 43.947 42.059 -0.097 0.000 1.405 19 L HN 0.502 nan 8.230 nan 0.000 0.410 20 E N 2.102 122.298 120.200 -0.006 0.000 2.376 20 E HA -0.027 4.320 4.350 -0.005 0.000 0.266 20 E C 0.457 177.053 176.600 -0.006 0.000 1.009 20 E CA 0.264 56.684 56.400 0.032 0.000 0.902 20 E CB 1.134 30.860 29.700 0.043 0.000 0.972 20 E HN 0.505 nan 8.360 nan 0.000 0.439 21 K N 3.803 124.202 120.400 -0.003 0.000 2.001 21 K HA -0.267 4.050 4.320 -0.005 0.000 0.223 21 K C 1.720 178.325 176.600 0.009 0.000 1.055 21 K CA 2.005 58.243 56.287 -0.081 0.000 0.965 21 K CB -0.322 32.126 32.500 -0.087 0.000 0.730 21 K HN 0.557 nan 8.250 nan 0.000 0.449 22 Y N -0.007 120.313 120.300 0.034 0.000 2.165 22 Y HA -0.240 4.303 4.550 -0.012 0.000 0.286 22 Y C 2.384 178.314 175.900 0.050 0.000 1.155 22 Y CA 1.662 59.798 58.100 0.059 0.000 1.164 22 Y CB -0.464 38.009 38.460 0.022 0.000 0.978 22 Y HN 0.277 nan 8.280 nan 0.000 0.513 23 A N -0.330 122.583 122.820 0.154 0.000 1.968 23 A HA -0.000 4.317 4.320 -0.005 0.000 0.217 23 A C 2.359 179.924 177.584 -0.031 0.000 1.169 23 A CA 1.260 53.333 52.037 0.060 0.000 0.638 23 A CB -1.108 17.913 19.000 0.035 0.000 0.812 23 A HN 0.380 nan 8.150 nan 0.000 0.446 24 A N -0.781 121.957 122.820 -0.137 0.000 2.070 24 A HA -0.067 4.249 4.320 -0.005 0.000 0.220 24 A C 0.666 178.014 177.584 -0.393 0.000 1.159 24 A CA 0.976 52.813 52.037 -0.332 0.000 0.656 24 A CB -0.602 18.043 19.000 -0.592 0.000 0.800 24 A HN 0.643 nan 8.150 nan 0.000 0.453 25 H N -0.194 118.810 119.070 -0.110 0.000 2.661 25 H HA 0.479 5.033 4.556 -0.003 0.000 0.290 25 H C 0.533 175.858 175.328 -0.006 0.000 1.082 25 H CA 0.475 56.495 56.048 -0.048 0.000 1.234 25 H CB 0.912 30.643 29.762 -0.052 0.000 1.387 25 H HN 0.404 nan 8.280 nan 0.000 0.476 26 T N -1.276 113.329 114.554 0.084 0.000 2.590 26 T HA 0.550 4.896 4.350 -0.005 0.000 0.282 26 T C 1.178 175.907 174.700 0.048 0.000 0.989 26 T CA -0.336 61.794 62.100 0.051 0.000 1.091 26 T CB 0.641 69.520 68.868 0.019 0.000 1.460 26 T HN 0.309 nan 8.240 nan 0.000 0.499 27 A N -0.388 122.450 122.820 0.029 0.000 2.235 27 A HA 0.243 4.560 4.320 -0.005 0.000 0.208 27 A C 0.915 178.518 177.584 0.031 0.000 1.172 27 A CA 0.801 52.855 52.037 0.027 0.000 0.786 27 A CB -0.595 18.414 19.000 0.015 0.000 0.804 27 A HN 0.745 nan 8.150 nan 0.000 0.479 28 D N -0.652 119.764 120.400 0.026 0.000 2.785 28 D HA 0.074 4.711 4.640 -0.005 0.000 0.324 28 D C -0.624 175.682 176.300 0.009 0.000 1.523 28 D CA 0.013 54.023 54.000 0.017 0.000 0.789 28 D CB 0.193 40.997 40.800 0.006 0.000 1.171 28 D HN 0.079 nan 8.370 nan 0.000 0.447 29 T N 1.593 116.160 114.554 0.022 0.000 2.819 29 T HA -0.059 4.288 4.350 -0.005 0.000 0.282 29 T C 0.855 175.564 174.700 0.016 0.000 1.013 29 T CA 0.550 62.658 62.100 0.013 0.000 1.159 29 T CB 0.657 69.571 68.868 0.078 0.000 1.007 29 T HN -0.021 nan 8.240 nan 0.000 0.514 30 R N 1.770 122.274 120.500 0.007 0.000 2.459 30 R HA 0.356 4.693 4.340 -0.005 0.000 0.281 30 R C 0.105 176.443 176.300 0.063 0.000 1.050 30 R CA -1.005 55.102 56.100 0.010 0.000 1.055 30 R CB 0.419 30.711 30.300 -0.013 0.000 1.045 30 R HN 0.448 nan 8.270 nan 0.000 0.495 31 L N 5.214 126.434 121.223 -0.006 0.000 2.640 31 L HA -0.091 4.245 4.340 -0.005 0.000 0.280 31 L C -0.124 176.746 176.870 -0.000 0.000 1.229 31 L CA 1.323 56.123 54.840 -0.066 0.000 0.919 31 L CB -0.271 41.739 42.059 -0.082 0.000 1.168 31 L HN 0.685 nan 8.230 nan 0.000 0.496 32 H N 3.158 122.179 119.070 -0.083 0.000 2.960 32 H HA 0.398 4.950 4.556 -0.006 0.000 0.323 32 H C -1.502 173.831 175.328 0.009 0.000 1.326 32 H CA -1.356 54.666 56.048 -0.043 0.000 1.124 32 H CB 0.895 30.611 29.762 -0.077 0.000 1.853 32 H HN 0.501 nan 8.280 nan 0.000 0.536 33 L N 1.285 122.617 121.223 0.181 0.000 2.305 33 L HA 0.642 4.979 4.340 -0.005 0.000 0.281 33 L C -0.146 176.884 176.870 0.266 0.000 1.085 33 L CA 0.227 55.162 54.840 0.158 0.000 0.813 33 L CB 0.437 42.596 42.059 0.167 0.000 1.157 33 L HN 0.910 nan 8.230 nan 0.000 0.436 34 A N 3.898 126.796 122.820 0.130 0.000 2.504 34 A HA 0.905 5.222 4.320 -0.005 0.000 0.285 34 A C -1.386 176.264 177.584 0.110 0.000 1.261 34 A CA -0.442 51.593 52.037 -0.002 0.000 0.741 34 A CB 1.258 20.125 19.000 -0.221 0.000 1.327 34 A HN 0.672 nan 8.150 nan 0.000 0.441 35 F N -1.990 117.962 119.950 0.003 0.000 2.626 35 F HA 0.863 5.388 4.527 -0.004 0.000 0.311 35 F C -0.554 175.292 175.800 0.077 0.000 1.088 35 F CA -0.836 57.250 58.000 0.143 0.000 0.949 35 F CB 1.463 40.593 39.000 0.217 0.000 1.322 35 F HN 0.363 nan 8.300 nan 0.000 0.461 36 S N 0.793 116.696 115.700 0.338 0.000 2.536 36 S HA 0.754 5.221 4.470 -0.005 0.000 0.287 36 S C -1.143 173.758 174.600 0.502 0.000 1.101 36 S CA -0.737 57.612 58.200 0.249 0.000 0.950 36 S CB 1.805 65.112 63.200 0.179 0.000 1.056 36 S HN 0.956 nan 8.310 nan 0.000 0.481 37 S N 1.486 117.416 115.700 0.382 0.000 2.513 37 S HA 0.715 5.181 4.470 -0.005 0.000 0.299 37 S C -1.645 173.024 174.600 0.115 0.000 1.087 37 S CA -0.840 57.577 58.200 0.361 0.000 1.012 37 S CB 0.569 63.947 63.200 0.297 0.000 1.044 37 S HN 0.633 nan 8.310 nan 0.000 0.485 38 W N 2.585 123.892 121.300 0.011 0.000 2.291 38 W HA 0.570 5.229 4.660 -0.001 0.000 0.312 38 W C -0.582 175.819 176.519 -0.196 0.000 1.061 38 W CA -0.900 56.365 57.345 -0.134 0.000 1.296 38 W CB 0.736 30.175 29.460 -0.034 0.000 1.223 38 W HN 0.469 nan 8.180 nan 0.000 0.421 39 L N 4.161 125.267 121.223 -0.194 0.000 2.309 39 L HA 0.598 4.934 4.340 -0.005 0.000 0.282 39 L C -0.695 176.048 176.870 -0.213 0.000 1.036 39 L CA -0.857 53.953 54.840 -0.051 0.000 0.806 39 L CB 0.752 42.812 42.059 0.002 0.000 1.220 39 L HN 0.179 nan 8.230 nan 0.000 0.429 40 F N 1.204 121.382 119.950 0.380 0.000 2.532 40 F HA 0.352 4.877 4.527 -0.003 0.000 0.321 40 F C 0.610 176.608 175.800 0.331 0.000 1.089 40 F CA -0.713 57.534 58.000 0.411 0.000 0.926 40 F CB 1.641 40.889 39.000 0.414 0.000 1.168 40 F HN 0.532 nan 8.300 nan 0.000 0.459 41 N N 0.990 119.883 118.700 0.323 0.000 2.418 41 N HA 0.466 5.202 4.740 -0.005 0.000 0.283 41 N C 0.692 176.210 175.510 0.013 0.000 1.267 41 N CA -0.350 52.669 53.050 -0.051 0.000 0.975 41 N CB 0.977 39.034 38.487 -0.717 0.000 1.167 41 N HN 0.644 nan 8.380 nan 0.000 0.581 42 A N -0.371 122.408 122.820 -0.068 0.000 2.172 42 A HA -0.096 4.220 4.320 -0.005 0.000 0.216 42 A C 1.735 179.292 177.584 -0.044 0.000 1.154 42 A CA 0.795 52.807 52.037 -0.040 0.000 0.701 42 A CB -0.429 18.538 19.000 -0.054 0.000 0.789 42 A HN 0.662 nan 8.150 nan 0.000 0.465 43 K N -1.368 118.993 120.400 -0.064 0.000 2.459 43 K HA 0.137 4.454 4.320 -0.005 0.000 0.193 43 K C 1.159 177.774 176.600 0.024 0.000 1.030 43 K CA 0.574 56.839 56.287 -0.036 0.000 1.026 43 K CB -0.025 32.436 32.500 -0.065 0.000 0.809 43 K HN 0.654 nan 8.250 nan 0.000 0.504 44 G N 1.985 110.837 108.800 0.086 0.000 2.159 44 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.256 44 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.256 44 G C -0.186 174.927 174.900 0.355 0.000 0.977 44 G CA -0.006 45.199 45.100 0.174 0.000 0.652 44 G HN 0.368 nan 8.290 nan 0.000 0.531 45 Q N -0.501 119.488 119.800 0.316 0.000 2.293 45 Q HA 0.611 4.948 4.340 -0.005 0.000 0.251 45 Q C 0.229 176.552 176.000 0.537 0.000 0.930 45 Q CA -0.668 55.371 55.803 0.393 0.000 0.893 45 Q CB 1.833 30.762 28.738 0.317 0.000 1.215 45 Q HN 0.392 nan 8.270 nan 0.000 0.425 46 L N 2.828 124.268 121.223 0.361 0.000 2.349 46 L HA 0.263 4.600 4.340 -0.005 0.000 0.275 46 L C -1.080 175.794 176.870 0.007 0.000 1.115 46 L CA -0.362 54.444 54.840 -0.057 0.000 0.820 46 L CB 0.698 42.706 42.059 -0.084 0.000 1.135 46 L HN 0.546 nan 8.230 nan 0.000 0.445 47 L N 6.263 127.332 121.223 -0.258 0.000 2.278 47 L HA 0.440 4.777 4.340 -0.005 0.000 0.287 47 L C -0.756 175.891 176.870 -0.372 0.000 1.072 47 L CA 0.225 54.711 54.840 -0.590 0.000 0.819 47 L CB 0.824 42.312 42.059 -0.952 0.000 1.176 47 L HN 0.458 nan 8.230 nan 0.000 0.435 48 V N 4.079 123.862 119.914 -0.219 0.000 2.532 48 V HA 0.674 4.790 4.120 -0.005 0.000 0.295 48 V C 0.332 176.511 176.094 0.141 0.000 1.041 48 V CA -0.221 62.038 62.300 -0.067 0.000 0.926 48 V CB 1.767 33.561 31.823 -0.049 0.000 0.992 48 V HN 0.907 nan 8.190 nan 0.000 0.457 49 T N 2.062 116.692 114.554 0.127 0.000 2.907 49 T HA 0.661 5.008 4.350 -0.005 0.000 0.292 49 T C -0.675 173.954 174.700 -0.119 0.000 1.043 49 T CA -0.925 61.194 62.100 0.033 0.000 1.003 49 T CB 1.993 70.805 68.868 -0.093 0.000 1.084 49 T HN 0.605 nan 8.240 nan 0.000 0.483 50 R N 1.248 121.433 120.500 -0.525 0.000 2.343 50 R HA 0.441 4.778 4.340 -0.005 0.000 0.320 50 R C -0.059 176.010 176.300 -0.386 0.000 0.956 50 R CA -0.772 54.853 56.100 -0.792 0.000 0.836 50 R CB 0.823 30.235 30.300 -1.481 0.000 1.151 50 R HN 0.666 nan 8.270 nan 0.000 0.450 51 R N 2.160 122.523 120.500 -0.229 0.000 2.623 51 R HA 0.133 4.470 4.340 -0.005 0.000 0.271 51 R C 0.245 176.484 176.300 -0.101 0.000 1.043 51 R CA 0.068 56.110 56.100 -0.097 0.000 1.083 51 R CB 0.607 30.916 30.300 0.015 0.000 0.974 51 R HN 0.617 nan 8.270 nan 0.000 0.436 52 A N 2.696 125.479 122.820 -0.061 0.000 2.429 52 A HA 0.023 4.340 4.320 -0.005 0.000 0.242 52 A C 1.297 178.862 177.584 -0.033 0.000 1.088 52 A CA -0.200 51.804 52.037 -0.055 0.000 0.784 52 A CB 0.160 19.143 19.000 -0.028 0.000 1.038 52 A HN 0.840 nan 8.150 nan 0.000 0.501 53 L N 0.969 122.173 121.223 -0.033 0.000 2.291 53 L HA -0.122 4.214 4.340 -0.005 0.000 0.214 53 L C 2.586 179.458 176.870 0.003 0.000 1.120 53 L CA 1.477 56.306 54.840 -0.019 0.000 0.799 53 L CB -0.298 41.747 42.059 -0.023 0.000 0.925 53 L HN 0.922 nan 8.230 nan 0.000 0.446 54 S N -1.693 114.015 115.700 0.013 0.000 2.522 54 S HA 0.002 4.469 4.470 -0.005 0.000 0.227 54 S C 0.923 175.564 174.600 0.068 0.000 0.986 54 S CA -0.043 58.178 58.200 0.035 0.000 0.929 54 S CB -0.214 63.007 63.200 0.035 0.000 0.769 54 S HN 0.124 nan 8.310 nan 0.000 0.529 55 K N 2.175 122.614 120.400 0.065 0.000 2.469 55 K HA 0.087 4.404 4.320 -0.005 0.000 0.274 55 K C 1.050 177.700 176.600 0.083 0.000 0.983 55 K CA 0.040 56.378 56.287 0.085 0.000 0.974 55 K CB 0.594 33.144 32.500 0.082 0.000 0.913 55 K HN 0.324 nan 8.250 nan 0.000 0.493 56 K N 0.939 121.390 120.400 0.085 0.000 2.076 56 K HA -0.015 4.302 4.320 -0.005 0.000 0.204 56 K C 0.229 176.842 176.600 0.021 0.000 1.051 56 K CA 0.812 57.144 56.287 0.074 0.000 0.949 56 K CB 0.280 32.836 32.500 0.093 0.000 0.726 56 K HN 0.598 nan 8.250 nan 0.000 0.443 57 A N 0.471 123.317 122.820 0.043 0.000 2.317 57 A HA 0.317 4.634 4.320 -0.005 0.000 0.327 57 A C -0.751 177.027 177.584 0.324 0.000 1.178 57 A CA -0.603 51.497 52.037 0.105 0.000 0.817 57 A CB 0.060 19.204 19.000 0.240 0.000 1.189 57 A HN 0.489 nan 8.150 nan 0.000 0.489 58 W N 0.732 122.108 121.300 0.127 0.000 7.062 58 W HA -0.135 4.524 4.660 -0.001 0.000 0.409 58 W C -2.055 174.496 176.519 0.053 0.000 1.561 58 W CA 0.329 57.741 57.345 0.112 0.000 1.149 58 W CB -2.040 27.526 29.460 0.177 0.000 2.750 58 W HN 0.533 nan 8.180 nan 0.000 1.626 59 P HA 0.137 nan 4.420 nan 0.000 0.269 59 P C 1.034 178.354 177.300 0.033 0.000 1.215 59 P CA 1.636 64.777 63.100 0.067 0.000 0.780 59 P CB 0.590 32.306 31.700 0.027 0.000 0.898 60 G N 0.626 109.409 108.800 -0.028 0.000 2.203 60 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.263 60 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.263 60 G C -0.049 174.785 174.900 -0.109 0.000 1.012 60 G CA 0.046 45.091 45.100 -0.092 0.000 0.749 60 G HN 0.529 nan 8.290 nan 0.000 0.512 61 V N 0.193 120.074 119.914 -0.055 0.000 2.398 61 V HA 0.532 4.648 4.120 -0.005 0.000 0.286 61 V C 0.638 176.669 176.094 -0.104 0.000 1.026 61 V CA -1.082 61.210 62.300 -0.014 0.000 0.868 61 V CB 0.904 32.824 31.823 0.162 0.000 0.982 61 V HN 0.335 nan 8.190 nan 0.000 0.443 62 W N 3.321 124.587 121.300 -0.057 0.000 2.257 62 W HA 0.416 5.079 4.660 0.005 0.000 0.337 62 W C 0.863 177.341 176.519 -0.068 0.000 1.321 62 W CA 0.881 58.201 57.345 -0.041 0.000 1.267 62 W CB 0.478 29.935 29.460 -0.005 0.000 1.187 62 W HN 0.612 nan 8.180 nan 0.000 0.565 63 T N 1.805 116.457 114.554 0.164 0.000 2.718 63 T HA 0.239 4.586 4.350 -0.005 0.000 0.306 63 T C -0.507 174.053 174.700 -0.233 0.000 1.485 63 T CA -1.019 61.007 62.100 -0.122 0.000 0.997 63 T CB 0.427 69.200 68.868 -0.160 0.000 1.504 63 T HN 0.433 nan 8.240 nan 0.000 0.497 64 N N 0.687 119.102 118.700 -0.474 0.000 2.317 64 N HA 0.258 4.995 4.740 -0.005 0.000 0.245 64 N C 1.326 176.549 175.510 -0.478 0.000 1.294 64 N CA 0.155 52.721 53.050 -0.806 0.000 0.924 64 N CB 0.215 37.716 38.487 -1.644 0.000 1.186 64 N HN 0.384 nan 8.380 nan 0.000 0.495 65 S N -1.006 114.397 115.700 -0.494 0.000 2.365 65 S HA -0.071 4.395 4.470 -0.005 0.000 0.225 65 S C 0.486 174.977 174.600 -0.182 0.000 1.039 65 S CA 0.905 58.921 58.200 -0.306 0.000 1.033 65 S CB -0.200 62.829 63.200 -0.285 0.000 0.887 65 S HN 0.443 nan 8.310 nan 0.000 0.447 66 V N 0.563 120.402 119.914 -0.125 0.000 2.852 66 V HA 0.436 4.553 4.120 -0.005 0.000 0.300 66 V C -0.524 175.556 176.094 -0.023 0.000 1.205 66 V CA -1.049 61.239 62.300 -0.019 0.000 0.940 66 V CB 1.507 33.374 31.823 0.074 0.000 1.047 66 V HN 0.663 nan 8.190 nan 0.000 0.429 67 C N 2.072 121.265 119.300 -0.178 0.000 3.213 67 C HA 1.124 5.581 4.460 -0.005 0.000 0.319 67 C C 0.348 174.822 174.990 -0.860 0.000 1.386 67 C CA 0.062 58.731 59.018 -0.582 0.000 1.494 67 C CB 1.276 28.714 27.740 -0.504 0.000 1.905 67 C HN 1.784 nan 8.230 nan 0.000 0.456 68 G N -0.384 107.544 108.800 -1.454 0.000 2.335 68 G HA2 0.545 4.501 3.960 -0.005 0.000 0.291 68 G HA3 0.545 4.501 3.960 -0.005 0.000 0.291 68 G C -2.329 171.954 174.900 -1.029 0.000 1.261 68 G CA -0.707 43.786 45.100 -1.012 0.000 0.871 68 G HN 1.030 nan 8.290 nan 0.000 0.491 69 H N 0.811 119.822 119.070 -0.099 0.000 2.727 69 H HA 0.523 5.074 4.556 -0.007 0.000 0.330 69 H C -2.487 172.960 175.328 0.198 0.000 0.986 69 H CA -1.284 54.807 56.048 0.073 0.000 1.251 69 H CB 2.181 31.958 29.762 0.026 0.000 1.493 69 H HN 0.290 nan 8.280 nan 0.000 0.515 70 P HA 0.009 nan 4.420 nan 0.000 0.271 70 P C -0.377 177.012 177.300 0.149 0.000 1.218 70 P CA -0.334 62.900 63.100 0.224 0.000 0.780 70 P CB 0.900 32.717 31.700 0.194 0.000 0.901 71 Q N 1.018 120.870 119.800 0.086 0.000 2.240 71 Q HA 0.419 4.755 4.340 -0.005 0.000 0.260 71 Q C -0.016 176.116 176.000 0.220 0.000 1.018 71 Q CA -1.100 54.758 55.803 0.091 0.000 0.898 71 Q CB 0.717 29.422 28.738 -0.054 0.000 1.301 71 Q HN 0.372 nan 8.270 nan 0.000 0.469 72 L N 0.527 121.992 121.223 0.404 0.000 2.525 72 L HA 0.130 4.467 4.340 -0.005 0.000 0.278 72 L C 1.347 178.282 176.870 0.108 0.000 1.218 72 L CA 1.225 56.172 54.840 0.178 0.000 0.878 72 L CB -0.207 41.894 42.059 0.070 0.000 1.127 72 L HN 1.023 nan 8.230 nan 0.000 0.492 73 G N 1.752 110.591 108.800 0.065 0.000 2.179 73 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.260 73 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.260 73 G C 0.119 175.036 174.900 0.028 0.000 0.977 73 G CA 0.286 45.410 45.100 0.039 0.000 0.641 73 G HN 0.672 nan 8.290 nan 0.000 0.533 74 E N 1.113 121.333 120.200 0.033 0.000 2.166 74 E HA 0.602 4.948 4.350 -0.005 0.000 0.275 74 E C 0.899 177.496 176.600 -0.006 0.000 0.941 74 E CA -0.046 56.356 56.400 0.003 0.000 0.784 74 E CB 0.986 30.687 29.700 0.002 0.000 1.115 74 E HN 0.444 nan 8.360 nan 0.000 0.399 75 S N 2.955 118.635 115.700 -0.033 0.000 2.589 75 S HA 0.044 4.510 4.470 -0.005 0.000 0.265 75 S C 0.824 175.360 174.600 -0.107 0.000 1.342 75 S CA 0.037 58.209 58.200 -0.046 0.000 1.005 75 S CB 0.783 63.950 63.200 -0.055 0.000 0.909 75 S HN 0.734 nan 8.310 nan 0.000 0.555 76 N N 1.178 119.818 118.700 -0.100 0.000 2.036 76 N HA -0.183 4.553 4.740 -0.005 0.000 0.195 76 N C 1.627 176.779 175.510 -0.597 0.000 1.037 76 N CA 1.875 54.793 53.050 -0.220 0.000 0.855 76 N CB -0.317 38.186 38.487 0.027 0.000 1.033 76 N HN 0.718 nan 8.380 nan 0.000 0.423 77 E N 0.735 120.610 120.200 -0.542 0.000 2.058 77 E HA -0.168 4.179 4.350 -0.005 0.000 0.194 77 E C 1.337 177.685 176.600 -0.420 0.000 0.997 77 E CA 1.136 57.199 56.400 -0.563 0.000 0.801 77 E CB -0.093 29.416 29.700 -0.317 0.000 0.746 77 E HN 0.326 nan 8.360 nan 0.000 0.450 78 D N -0.190 120.037 120.400 -0.289 0.000 2.144 78 D HA -0.062 4.574 4.640 -0.005 0.000 0.200 78 D C 1.835 177.976 176.300 -0.265 0.000 0.978 78 D CA 1.232 55.104 54.000 -0.214 0.000 0.833 78 D CB -0.288 40.435 40.800 -0.128 0.000 0.961 78 D HN 0.195 nan 8.370 nan 0.000 0.470 79 A N 0.702 123.307 122.820 -0.358 0.000 1.908 79 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 79 A C 2.537 179.673 177.584 -0.748 0.000 1.181 79 A CA 1.339 53.106 52.037 -0.450 0.000 0.627 79 A CB -0.808 17.947 19.000 -0.408 0.000 0.818 79 A HN 0.144 nan 8.150 nan 0.000 0.445 80 V N 0.084 119.373 119.914 -1.042 0.000 2.287 80 V HA -0.293 3.824 4.120 -0.005 0.000 0.248 80 V C 2.439 178.354 176.094 -0.299 0.000 1.053 80 V CA 2.191 64.027 62.300 -0.773 0.000 1.027 80 V CB -0.688 30.760 31.823 -0.624 0.000 0.646 80 V HN 0.583 nan 8.190 nan 0.000 0.447 81 I N -0.250 120.167 120.570 -0.254 0.000 2.179 81 I HA -0.263 3.904 4.170 -0.005 0.000 0.242 81 I C 2.746 178.824 176.117 -0.065 0.000 1.088 81 I CA 2.003 63.231 61.300 -0.121 0.000 1.357 81 I CB -0.427 37.508 38.000 -0.108 0.000 1.051 81 I HN 0.254 nan 8.210 nan 0.000 0.409 82 R N 0.763 121.215 120.500 -0.079 0.000 2.075 82 R HA -0.126 4.211 4.340 -0.005 0.000 0.232 82 R C 2.432 178.772 176.300 0.067 0.000 1.126 82 R CA 1.102 57.196 56.100 -0.010 0.000 0.963 82 R CB -0.111 30.170 30.300 -0.032 0.000 0.858 82 R HN 0.133 nan 8.270 nan 0.000 0.435 83 R N 0.380 120.932 120.500 0.085 0.000 2.115 83 R HA -0.078 4.258 4.340 -0.005 0.000 0.230 83 R C 2.220 178.621 176.300 0.168 0.000 1.111 83 R CA 1.134 57.362 56.100 0.214 0.000 0.976 83 R CB -0.932 29.596 30.300 0.379 0.000 0.870 83 R HN 0.379 nan 8.270 nan 0.000 0.445 84 C N -0.199 119.154 119.300 0.088 0.000 2.453 84 C HA -0.020 4.437 4.460 -0.005 0.000 0.277 84 C C 2.717 177.729 174.990 0.037 0.000 1.262 84 C CA 0.448 59.494 59.018 0.047 0.000 1.718 84 C CB -0.652 27.104 27.740 0.027 0.000 2.031 84 C HN 0.480 nan 8.230 nan 0.000 0.480 85 R N -0.645 119.885 120.500 0.050 0.000 2.083 85 R HA -0.177 4.160 4.340 -0.005 0.000 0.237 85 R C 2.221 178.565 176.300 0.073 0.000 1.137 85 R CA 2.034 58.165 56.100 0.052 0.000 0.951 85 R CB -0.643 29.690 30.300 0.055 0.000 0.851 85 R HN 0.698 nan 8.270 nan 0.000 0.434 86 Y N 1.970 122.273 120.300 0.005 0.000 2.114 86 Y HA -0.185 4.361 4.550 -0.008 0.000 0.284 86 Y C 1.891 177.793 175.900 0.003 0.000 1.143 86 Y CA 1.656 59.761 58.100 0.009 0.000 1.135 86 Y CB -0.039 38.432 38.460 0.018 0.000 0.980 86 Y HN 0.038 nan 8.280 nan 0.000 0.499 87 E N -0.352 119.740 120.200 -0.180 0.000 2.112 87 E HA -0.048 4.299 4.350 -0.005 0.000 0.190 87 E C 1.555 178.037 176.600 -0.197 0.000 0.979 87 E CA 1.385 57.630 56.400 -0.258 0.000 0.814 87 E CB 0.043 29.697 29.700 -0.078 0.000 0.762 87 E HN 0.495 nan 8.360 nan 0.000 0.460 88 L N -1.169 119.976 121.223 -0.129 0.000 2.966 88 L HA 0.331 4.668 4.340 -0.005 0.000 0.262 88 L C 1.111 177.929 176.870 -0.087 0.000 1.165 88 L CA 0.053 54.816 54.840 -0.128 0.000 0.978 88 L CB 0.864 42.843 42.059 -0.135 0.000 1.337 88 L HN 0.151 nan 8.230 nan 0.000 0.563 89 G N 1.568 110.330 108.800 -0.063 0.000 2.258 89 G HA2 -0.264 3.692 3.960 -0.005 0.000 0.274 89 G HA3 -0.264 3.692 3.960 -0.005 0.000 0.274 89 G C -0.102 174.794 174.900 -0.006 0.000 1.021 89 G CA 0.663 45.746 45.100 -0.029 0.000 0.798 89 G HN 0.194 nan 8.290 nan 0.000 0.507 90 V N -0.207 119.707 119.914 0.001 0.000 2.628 90 V HA 0.674 4.791 4.120 -0.005 0.000 0.306 90 V C -0.284 175.828 176.094 0.030 0.000 1.045 90 V CA -1.101 61.212 62.300 0.022 0.000 0.905 90 V CB 1.863 33.704 31.823 0.030 0.000 0.997 90 V HN 0.281 nan 8.190 nan 0.000 0.436 91 E N 5.361 125.584 120.200 0.038 0.000 2.277 91 E HA 0.537 4.884 4.350 -0.005 0.000 0.274 91 E C -0.542 176.092 176.600 0.057 0.000 1.022 91 E CA -0.171 56.252 56.400 0.038 0.000 0.853 91 E CB 2.102 31.822 29.700 0.033 0.000 1.086 91 E HN 0.723 nan 8.360 nan 0.000 0.397 92 I N -2.650 117.954 120.570 0.056 0.000 2.969 92 I HA 0.472 4.639 4.170 -0.005 0.000 0.307 92 I C 0.295 176.460 176.117 0.080 0.000 1.149 92 I CA -1.102 60.248 61.300 0.083 0.000 1.008 92 I CB 2.045 40.094 38.000 0.081 0.000 1.232 92 I HN 0.344 nan 8.210 nan 0.000 0.435 93 T N 0.310 114.934 114.554 0.117 0.000 2.748 93 T HA 0.362 4.709 4.350 -0.005 0.000 0.304 93 T C -2.478 172.283 174.700 0.102 0.000 1.041 93 T CA -1.197 60.970 62.100 0.111 0.000 1.033 93 T CB -0.158 68.799 68.868 0.149 0.000 0.995 93 T HN 0.518 nan 8.240 nan 0.000 0.536 94 P HA 0.194 nan 4.420 nan 0.000 0.258 94 P C -2.279 175.074 177.300 0.089 0.000 1.187 94 P CA -0.728 62.408 63.100 0.060 0.000 0.767 94 P CB -0.732 31.002 31.700 0.057 0.000 0.770 95 P HA 0.027 nan 4.420 nan 0.000 0.265 95 P C -0.235 177.187 177.300 0.203 0.000 1.187 95 P CA 0.523 63.661 63.100 0.064 0.000 0.766 95 P CB 0.567 32.153 31.700 -0.189 0.000 0.820 96 E N 1.169 121.546 120.200 0.296 0.000 2.187 96 E HA 0.274 4.621 4.350 -0.005 0.000 0.268 96 E C -0.517 176.258 176.600 0.293 0.000 0.896 96 E CA -0.752 55.822 56.400 0.289 0.000 0.766 96 E CB 1.091 30.944 29.700 0.254 0.000 1.142 96 E HN 0.313 nan 8.360 nan 0.000 0.408 97 S N 3.281 119.119 115.700 0.231 0.000 2.546 97 S HA -0.002 4.465 4.470 -0.005 0.000 0.290 97 S C 0.814 175.350 174.600 -0.106 0.000 1.290 97 S CA 0.092 58.243 58.200 -0.081 0.000 1.069 97 S CB 0.140 63.327 63.200 -0.022 0.000 0.846 97 S HN 0.543 nan 8.310 nan 0.000 0.495 98 I N 2.910 123.359 120.570 -0.201 0.000 4.471 98 I HA 0.525 4.692 4.170 -0.005 0.000 0.326 98 I C -0.403 175.690 176.117 -0.039 0.000 1.300 98 I CA -0.047 61.178 61.300 -0.126 0.000 1.237 98 I CB 0.568 38.460 38.000 -0.180 0.000 1.195 98 I HN 0.593 nan 8.210 nan 0.000 0.427 99 Y N 3.317 123.484 120.300 -0.222 0.000 2.532 99 Y HA 0.461 5.008 4.550 -0.005 0.000 0.318 99 Y C -2.689 173.153 175.900 -0.097 0.000 1.138 99 Y CA -2.943 55.077 58.100 -0.133 0.000 1.306 99 Y CB 0.731 39.103 38.460 -0.147 0.000 1.106 99 Y HN -0.031 nan 8.280 nan 0.000 0.588 100 P HA -0.009 nan 4.420 nan 0.000 0.227 100 P C 0.422 177.726 177.300 0.006 0.000 1.161 100 P CA 1.198 64.283 63.100 -0.025 0.000 0.788 100 P CB 0.485 32.189 31.700 0.007 0.000 0.822 101 D N -1.625 118.810 120.400 0.058 0.000 2.402 101 D HA 0.000 4.637 4.640 -0.005 0.000 0.216 101 D C 0.198 176.450 176.300 -0.079 0.000 1.128 101 D CA -1.010 53.011 54.000 0.034 0.000 0.833 101 D CB -1.201 39.665 40.800 0.111 0.000 0.971 101 D HN 0.018 nan 8.370 nan 0.000 0.503 102 F N 2.423 122.047 119.950 -0.543 0.000 2.578 102 F HA 0.269 4.792 4.527 -0.007 0.000 0.376 102 F C 0.438 176.104 175.800 -0.222 0.000 1.085 102 F CA -0.052 57.510 58.000 -0.730 0.000 1.260 102 F CB 0.479 38.788 39.000 -1.151 0.000 1.095 102 F HN -0.167 nan 8.300 nan 0.000 0.573 103 R N 6.869 126.813 120.500 -0.926 0.000 2.548 103 R HA 0.340 4.677 4.340 -0.005 0.000 0.280 103 R C -2.022 173.859 176.300 -0.698 0.000 1.061 103 R CA -0.600 55.122 56.100 -0.631 0.000 0.915 103 R CB 1.738 31.853 30.300 -0.308 0.000 1.210 103 R HN 0.852 nan 8.270 nan 0.000 0.442 104 Y N 0.159 120.053 120.300 -0.678 0.000 2.638 104 Y HA 0.643 5.189 4.550 -0.007 0.000 0.335 104 Y C -1.634 174.171 175.900 -0.157 0.000 1.155 104 Y CA -1.188 56.688 58.100 -0.374 0.000 1.046 104 Y CB 1.641 39.942 38.460 -0.266 0.000 1.303 104 Y HN 0.547 nan 8.280 nan 0.000 0.460 105 R N 2.101 122.494 120.500 -0.179 0.000 2.628 105 R HA 0.913 5.249 4.340 -0.005 0.000 0.288 105 R C -1.793 174.610 176.300 0.172 0.000 0.980 105 R CA -0.754 55.253 56.100 -0.154 0.000 0.891 105 R CB 2.069 32.328 30.300 -0.068 0.000 1.188 105 R HN 1.166 nan 8.270 nan 0.000 0.450 106 A N 1.660 124.655 122.820 0.291 0.000 2.609 106 A HA 0.636 4.953 4.320 -0.005 0.000 0.291 106 A C -1.424 176.508 177.584 0.580 0.000 1.096 106 A CA -0.676 51.650 52.037 0.482 0.000 0.684 106 A CB 2.186 21.566 19.000 0.635 0.000 1.282 106 A HN 0.570 nan 8.150 nan 0.000 0.412 107 T N 1.837 116.700 114.554 0.516 0.000 2.812 107 T HA 0.545 4.891 4.350 -0.005 0.000 0.282 107 T C -0.785 174.013 174.700 0.164 0.000 0.990 107 T CA -0.503 61.774 62.100 0.296 0.000 0.960 107 T CB 1.296 70.252 68.868 0.147 0.000 0.948 107 T HN 0.814 nan 8.240 nan 0.000 0.438 108 D N 2.623 122.765 120.400 -0.430 0.000 2.348 108 D HA 0.239 4.876 4.640 -0.005 0.000 0.249 108 D C -1.853 174.210 176.300 -0.396 0.000 1.110 108 D CA -2.262 51.191 54.000 -0.913 0.000 0.967 108 D CB 0.981 40.459 40.800 -2.204 0.000 1.139 108 D HN 0.093 nan 8.370 nan 0.000 0.466 109 P HA -0.046 nan 4.420 nan 0.000 0.222 109 P C 0.778 178.001 177.300 -0.128 0.000 1.142 109 P CA 0.988 64.002 63.100 -0.143 0.000 0.788 109 P CB 0.195 31.833 31.700 -0.103 0.000 0.767 110 S N -2.009 113.588 115.700 -0.172 0.000 2.575 110 S HA 0.298 4.765 4.470 -0.005 0.000 0.215 110 S C 1.573 176.114 174.600 -0.097 0.000 0.966 110 S CA 0.556 58.686 58.200 -0.116 0.000 0.911 110 S CB -0.464 62.669 63.200 -0.113 0.000 0.780 110 S HN 0.329 nan 8.310 nan 0.000 0.514 111 G N 1.713 110.446 108.800 -0.113 0.000 2.159 111 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.256 111 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.256 111 G C 0.080 174.943 174.900 -0.062 0.000 0.977 111 G CA -0.230 44.831 45.100 -0.065 0.000 0.652 111 G HN 0.517 nan 8.290 nan 0.000 0.531 112 I N 1.478 121.973 120.570 -0.125 0.000 2.517 112 I HA 0.278 4.445 4.170 -0.005 0.000 0.285 112 I C 0.866 176.975 176.117 -0.013 0.000 1.106 112 I CA -0.400 60.858 61.300 -0.070 0.000 1.402 112 I CB 1.038 38.981 38.000 -0.095 0.000 1.399 112 I HN -0.088 nan 8.210 nan 0.000 0.535 113 V N 6.596 126.587 119.914 0.128 0.000 2.567 113 V HA 0.300 4.417 4.120 -0.005 0.000 0.289 113 V C 0.256 176.580 176.094 0.384 0.000 1.049 113 V CA -0.617 61.830 62.300 0.245 0.000 0.969 113 V CB 1.505 33.418 31.823 0.149 0.000 0.995 113 V HN 0.577 nan 8.190 nan 0.000 0.471 114 E N 3.223 123.708 120.200 0.476 0.000 2.199 114 E HA 0.454 4.800 4.350 -0.005 0.000 0.269 114 E C -1.097 175.464 176.600 -0.066 0.000 0.899 114 E CA -0.536 56.069 56.400 0.341 0.000 0.772 114 E CB 2.039 31.963 29.700 0.373 0.000 1.155 114 E HN 0.622 nan 8.360 nan 0.000 0.408 115 N N 2.581 121.135 118.700 -0.243 0.000 2.594 115 N HA 0.160 4.897 4.740 -0.005 0.000 0.280 115 N C -1.655 173.470 175.510 -0.642 0.000 1.156 115 N CA -0.083 52.724 53.050 -0.405 0.000 0.831 115 N CB 0.813 39.204 38.487 -0.160 0.000 1.379 115 N HN 0.346 nan 8.380 nan 0.000 0.536 116 E N 1.007 120.742 120.200 -0.775 0.000 2.331 116 E HA 0.363 4.710 4.350 -0.005 0.000 0.275 116 E C -0.917 175.438 176.600 -0.409 0.000 0.895 116 E CA -0.991 55.027 56.400 -0.637 0.000 0.753 116 E CB 2.703 32.098 29.700 -0.508 0.000 1.216 116 E HN 0.102 nan 8.360 nan 0.000 0.434 117 V N 1.924 121.682 119.914 -0.260 0.000 2.408 117 V HA 0.114 4.231 4.120 -0.005 0.000 0.267 117 V C -0.372 175.690 176.094 -0.053 0.000 1.047 117 V CA -0.282 61.927 62.300 -0.151 0.000 0.937 117 V CB 0.875 32.645 31.823 -0.088 0.000 0.999 117 V HN 0.809 nan 8.190 nan 0.000 0.472 118 C N 9.204 128.506 119.300 0.005 0.000 3.328 118 C HA 0.442 4.898 4.460 -0.005 0.000 0.230 118 C C -2.287 172.812 174.990 0.181 0.000 1.232 118 C CA -2.065 57.040 59.018 0.145 0.000 1.431 118 C CB 0.266 28.180 27.740 0.291 0.000 1.818 118 C HN 0.737 nan 8.230 nan 0.000 0.484 119 P HA 0.082 nan 4.420 nan 0.000 0.265 119 P C -0.470 176.778 177.300 -0.087 0.000 1.187 119 P CA 0.754 63.845 63.100 -0.014 0.000 0.766 119 P CB 0.829 32.548 31.700 0.031 0.000 0.820 120 V N 4.134 123.843 119.914 -0.343 0.000 2.513 120 V HA 0.470 4.587 4.120 -0.005 0.000 0.299 120 V C 0.089 175.800 176.094 -0.639 0.000 1.035 120 V CA -0.261 61.910 62.300 -0.215 0.000 0.889 120 V CB 0.858 32.652 31.823 -0.048 0.000 0.988 120 V HN 0.376 nan 8.190 nan 0.000 0.440 121 F N 1.640 121.692 119.950 0.169 0.000 2.611 121 F HA 0.894 5.417 4.527 -0.006 0.000 0.324 121 F C 0.316 176.158 175.800 0.071 0.000 1.061 121 F CA -0.786 57.266 58.000 0.086 0.000 0.954 121 F CB 2.045 41.089 39.000 0.073 0.000 1.301 121 F HN 0.583 nan 8.300 nan 0.000 0.482 122 A N 0.775 123.638 122.820 0.071 0.000 2.435 122 A HA 0.989 5.306 4.320 -0.005 0.000 0.304 122 A C -1.390 176.091 177.584 -0.171 0.000 1.064 122 A CA -0.399 51.516 52.037 -0.205 0.000 0.727 122 A CB 1.476 19.931 19.000 -0.909 0.000 1.284 122 A HN 1.251 nan 8.150 nan 0.000 0.415 123 A N 1.385 124.248 122.820 0.073 0.000 2.593 123 A HA 0.864 5.181 4.320 -0.005 0.000 0.290 123 A C -1.081 176.814 177.584 0.519 0.000 1.126 123 A CA -0.811 51.424 52.037 0.331 0.000 0.695 123 A CB 1.225 20.348 19.000 0.205 0.000 1.290 123 A HN 0.698 nan 8.150 nan 0.000 0.414 124 R N 1.045 121.827 120.500 0.470 0.000 2.460 124 R HA 0.539 4.876 4.340 -0.005 0.000 0.303 124 R C -0.217 176.231 176.300 0.246 0.000 0.968 124 R CA -0.203 56.128 56.100 0.384 0.000 0.889 124 R CB 1.349 31.812 30.300 0.272 0.000 1.123 124 R HN 0.953 nan 8.270 nan 0.000 0.455 125 T N -1.527 113.169 114.554 0.236 0.000 2.919 125 T HA 0.141 4.488 4.350 -0.005 0.000 0.302 125 T C 1.097 175.862 174.700 0.108 0.000 1.031 125 T CA -0.280 61.924 62.100 0.174 0.000 1.127 125 T CB 0.845 69.855 68.868 0.236 0.000 0.952 125 T HN 0.702 nan 8.240 nan 0.000 0.540 126 T N -1.964 112.639 114.554 0.081 0.000 3.058 126 T HA 0.358 4.705 4.350 -0.005 0.000 0.278 126 T C 0.656 175.379 174.700 0.038 0.000 0.974 126 T CA 0.057 62.187 62.100 0.050 0.000 0.893 126 T CB -0.103 68.793 68.868 0.047 0.000 1.138 126 T HN 0.893 nan 8.240 nan 0.000 0.529 127 S N 0.632 116.361 115.700 0.047 0.000 2.811 127 S HA 0.874 5.341 4.470 -0.005 0.000 0.311 127 S C -0.256 174.374 174.600 0.051 0.000 1.152 127 S CA -0.745 57.478 58.200 0.038 0.000 0.864 127 S CB 1.148 64.368 63.200 0.033 0.000 1.226 127 S HN 0.611 nan 8.310 nan 0.000 0.541 128 A N 0.754 123.602 122.820 0.046 0.000 2.388 128 A HA 0.568 4.885 4.320 -0.005 0.000 0.257 128 A C 0.255 177.876 177.584 0.060 0.000 1.095 128 A CA -0.685 51.389 52.037 0.063 0.000 0.791 128 A CB -0.508 18.523 19.000 0.052 0.000 1.029 128 A HN 0.778 nan 8.150 nan 0.000 0.489 129 L N 1.358 122.626 121.223 0.074 0.000 2.490 129 L HA 0.122 4.459 4.340 -0.005 0.000 0.274 129 L C 0.765 177.632 176.870 -0.004 0.000 1.201 129 L CA 0.473 55.308 54.840 -0.008 0.000 0.869 129 L CB 0.175 42.151 42.059 -0.138 0.000 1.123 129 L HN 0.823 nan 8.230 nan 0.000 0.484 130 Q N 3.718 123.500 119.800 -0.030 0.000 2.490 130 Q HA 0.303 4.640 4.340 -0.005 0.000 0.255 130 Q C -0.953 175.015 176.000 -0.054 0.000 0.997 130 Q CA -0.801 54.990 55.803 -0.020 0.000 0.709 130 Q CB 1.122 29.855 28.738 -0.009 0.000 1.255 130 Q HN 0.434 nan 8.270 nan 0.000 0.486 131 I N 3.074 123.616 120.570 -0.046 0.000 2.598 131 I HA 0.006 4.173 4.170 -0.005 0.000 0.284 131 I C 0.520 176.591 176.117 -0.077 0.000 1.140 131 I CA 0.125 61.386 61.300 -0.065 0.000 1.420 131 I CB 0.155 38.158 38.000 0.005 0.000 1.387 131 I HN 0.571 nan 8.210 nan 0.000 0.553 132 N N 6.533 125.153 118.700 -0.133 0.000 2.439 132 N HA 0.040 4.777 4.740 -0.005 0.000 0.243 132 N C 0.667 176.103 175.510 -0.123 0.000 1.088 132 N CA -0.128 52.820 53.050 -0.170 0.000 0.940 132 N CB 0.484 38.762 38.487 -0.348 0.000 1.180 132 N HN 0.337 nan 8.380 nan 0.000 0.505 133 D N 1.757 122.112 120.400 -0.075 0.000 2.265 133 D HA -0.155 4.482 4.640 -0.005 0.000 0.208 133 D C 0.253 176.526 176.300 -0.045 0.000 0.977 133 D CA 0.980 54.950 54.000 -0.050 0.000 0.871 133 D CB 0.341 41.123 40.800 -0.030 0.000 0.925 133 D HN 0.604 nan 8.370 nan 0.000 0.485 134 D N 0.576 120.948 120.400 -0.047 0.000 2.312 134 D HA -0.071 4.565 4.640 -0.005 0.000 0.211 134 D C 1.781 178.078 176.300 -0.005 0.000 0.964 134 D CA 0.675 54.668 54.000 -0.012 0.000 0.877 134 D CB 0.226 41.037 40.800 0.020 0.000 0.924 134 D HN 0.317 nan 8.370 nan 0.000 0.515 135 E N -0.059 120.110 120.200 -0.052 0.000 2.228 135 E HA 0.112 4.458 4.350 -0.005 0.000 0.197 135 E C 0.442 177.007 176.600 -0.058 0.000 0.909 135 E CA 0.298 56.675 56.400 -0.039 0.000 0.911 135 E CB 1.042 30.692 29.700 -0.083 0.000 0.887 135 E HN -0.001 nan 8.360 nan 0.000 0.481 136 V N 3.718 123.582 119.914 -0.083 0.000 2.409 136 V HA 0.191 4.308 4.120 -0.005 0.000 0.291 136 V C 0.949 176.990 176.094 -0.087 0.000 1.020 136 V CA -0.214 62.030 62.300 -0.094 0.000 0.848 136 V CB 1.464 33.231 31.823 -0.092 0.000 0.990 136 V HN 0.228 nan 8.190 nan 0.000 0.430 137 M N 0.612 120.132 119.600 -0.134 0.000 2.492 137 M HA 0.501 4.978 4.480 -0.005 0.000 0.255 137 M C -0.074 176.140 176.300 -0.143 0.000 1.139 137 M CA 0.904 56.126 55.300 -0.128 0.000 1.096 137 M CB 0.600 33.116 32.600 -0.141 0.000 1.360 137 M HN 0.540 nan 8.290 nan 0.000 0.480 138 D N -0.106 120.179 120.400 -0.192 0.000 2.683 138 D HA 0.394 5.031 4.640 -0.005 0.000 0.246 138 D C -1.926 174.322 176.300 -0.088 0.000 1.238 138 D CA -0.288 53.597 54.000 -0.191 0.000 0.759 138 D CB 1.698 42.298 40.800 -0.333 0.000 1.349 138 D HN 0.290 nan 8.370 nan 0.000 0.426 139 Y N -0.204 120.083 120.300 -0.021 0.000 2.705 139 Y HA 0.766 5.312 4.550 -0.007 0.000 0.332 139 Y C -1.643 174.346 175.900 0.149 0.000 1.221 139 Y CA -0.891 57.245 58.100 0.061 0.000 1.059 139 Y CB 1.258 39.622 38.460 -0.160 0.000 1.298 139 Y HN 0.305 nan 8.280 nan 0.000 0.459 140 Q N 0.450 120.382 119.800 0.220 0.000 2.353 140 Q HA 0.433 4.770 4.340 -0.005 0.000 0.275 140 Q C -2.578 173.412 176.000 -0.016 0.000 1.029 140 Q CA -0.442 55.387 55.803 0.043 0.000 0.848 140 Q CB 1.600 30.322 28.738 -0.028 0.000 1.390 140 Q HN 0.715 nan 8.270 nan 0.000 0.401 141 W N 2.946 124.352 121.300 0.177 0.000 2.351 141 W HA 0.650 5.309 4.660 -0.001 0.000 0.311 141 W C -0.546 176.004 176.519 0.052 0.000 1.168 141 W CA -0.279 57.131 57.345 0.109 0.000 1.200 141 W CB 1.147 30.677 29.460 0.116 0.000 1.221 141 W HN 0.525 nan 8.180 nan 0.000 0.519 142 C N 2.338 121.801 119.300 0.271 0.000 2.994 142 C HA 0.271 4.728 4.460 -0.005 0.000 0.305 142 C C -0.407 174.677 174.990 0.157 0.000 1.251 142 C CA -1.068 58.036 59.018 0.143 0.000 1.478 142 C CB 1.647 29.410 27.740 0.039 0.000 1.922 142 C HN 0.496 nan 8.230 nan 0.000 0.472 143 D N 1.649 122.112 120.400 0.106 0.000 2.458 143 D HA 0.073 4.710 4.640 -0.005 0.000 0.243 143 D C 0.952 177.298 176.300 0.077 0.000 1.146 143 D CA -0.032 54.025 54.000 0.095 0.000 0.877 143 D CB 0.658 41.487 40.800 0.049 0.000 1.176 143 D HN 0.446 nan 8.370 nan 0.000 0.461 144 L N 4.086 125.392 121.223 0.138 0.000 1.997 144 L HA -0.272 4.065 4.340 -0.005 0.000 0.216 144 L C 2.100 178.942 176.870 -0.046 0.000 1.074 144 L CA 2.306 57.222 54.840 0.126 0.000 0.763 144 L CB -0.852 41.328 42.059 0.202 0.000 0.890 144 L HN 0.524 nan 8.230 nan 0.000 0.434 145 A N -1.188 121.562 122.820 -0.116 0.000 1.940 145 A HA -0.226 4.091 4.320 -0.005 0.000 0.219 145 A C 1.990 179.223 177.584 -0.584 0.000 1.176 145 A CA 1.867 53.704 52.037 -0.333 0.000 0.631 145 A CB -0.782 18.089 19.000 -0.216 0.000 0.814 145 A HN 0.567 nan 8.150 nan 0.000 0.446 146 D N -0.203 120.040 120.400 -0.260 0.000 2.097 146 D HA -0.103 4.534 4.640 -0.005 0.000 0.195 146 D C 2.142 178.343 176.300 -0.166 0.000 0.989 146 D CA 1.537 55.446 54.000 -0.151 0.000 0.827 146 D CB -0.520 40.259 40.800 -0.035 0.000 0.966 146 D HN 0.220 nan 8.370 nan 0.000 0.456 147 V N 1.367 121.185 119.914 -0.160 0.000 2.287 147 V HA -0.237 3.880 4.120 -0.005 0.000 0.248 147 V C 2.709 178.641 176.094 -0.270 0.000 1.053 147 V CA 1.245 63.418 62.300 -0.212 0.000 1.027 147 V CB -0.605 31.137 31.823 -0.135 0.000 0.646 147 V HN 0.194 nan 8.190 nan 0.000 0.447 148 L N -0.630 120.456 121.223 -0.227 0.000 2.042 148 L HA -0.236 4.100 4.340 -0.005 0.000 0.210 148 L C 2.518 179.303 176.870 -0.142 0.000 1.076 148 L CA 2.106 56.822 54.840 -0.207 0.000 0.749 148 L CB -0.974 40.962 42.059 -0.205 0.000 0.893 148 L HN 0.468 nan 8.230 nan 0.000 0.432 149 H N -0.761 118.257 119.070 -0.087 0.000 2.319 149 H HA -0.123 4.429 4.556 -0.006 0.000 0.299 149 H C 2.357 177.641 175.328 -0.074 0.000 1.092 149 H CA 0.691 56.699 56.048 -0.067 0.000 1.302 149 H CB -0.333 29.404 29.762 -0.043 0.000 1.373 149 H HN 0.396 nan 8.280 nan 0.000 0.497 150 G N 1.062 109.870 108.800 0.013 0.000 2.476 150 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.218 150 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.218 150 G C 1.691 176.599 174.900 0.014 0.000 1.164 150 G CA 1.188 46.303 45.100 0.025 0.000 0.768 150 G HN 0.306 nan 8.290 nan 0.000 0.560 151 I N 0.907 121.316 120.570 -0.269 0.000 2.163 151 I HA -0.151 4.015 4.170 -0.005 0.000 0.243 151 I C 2.199 178.270 176.117 -0.076 0.000 1.085 151 I CA 1.306 62.435 61.300 -0.285 0.000 1.347 151 I CB -0.182 37.568 38.000 -0.416 0.000 1.044 151 I HN 0.063 nan 8.210 nan 0.000 0.408 152 D N 0.670 121.040 120.400 -0.050 0.000 2.219 152 D HA -0.100 4.537 4.640 -0.005 0.000 0.205 152 D C 2.033 178.338 176.300 0.010 0.000 0.970 152 D CA 1.352 55.349 54.000 -0.005 0.000 0.851 152 D CB 0.055 40.868 40.800 0.022 0.000 0.943 152 D HN 0.396 nan 8.370 nan 0.000 0.488 153 A N -0.034 122.787 122.820 0.002 0.000 1.887 153 A HA 0.056 4.373 4.320 -0.005 0.000 0.210 153 A C 1.390 178.947 177.584 -0.044 0.000 1.221 153 A CA 1.145 53.185 52.037 0.004 0.000 0.635 153 A CB 0.044 19.048 19.000 0.008 0.000 0.881 153 A HN 0.231 nan 8.150 nan 0.000 0.456 154 T N -2.946 111.489 114.554 -0.198 0.000 3.504 154 T HA 0.391 4.738 4.350 -0.005 0.000 0.286 154 T C -2.057 172.153 174.700 -0.817 0.000 1.530 154 T CA -1.135 60.501 62.100 -0.773 0.000 1.652 154 T CB 1.219 69.482 68.868 -1.008 0.000 0.895 154 T HN 0.172 nan 8.240 nan 0.000 0.674 155 P HA -0.091 nan 4.420 nan 0.000 0.220 155 P C 1.560 178.794 177.300 -0.109 0.000 1.148 155 P CA 0.911 63.964 63.100 -0.079 0.000 0.803 155 P CB -0.192 31.523 31.700 0.025 0.000 0.782 156 W N -0.162 121.178 121.300 0.067 0.000 2.699 156 W HA 0.276 4.931 4.660 -0.009 0.000 0.249 156 W C 1.460 177.932 176.519 -0.078 0.000 1.280 156 W CA 0.424 57.782 57.345 0.022 0.000 1.345 156 W CB -1.656 27.818 29.460 0.023 0.000 1.128 156 W HN -0.063 nan 8.180 nan 0.000 0.642 157 A N 0.090 122.556 122.820 -0.590 0.000 2.206 157 A HA 0.224 4.541 4.320 -0.005 0.000 0.211 157 A C 0.061 177.048 177.584 -0.995 0.000 1.158 157 A CA 0.473 52.038 52.037 -0.786 0.000 0.761 157 A CB -0.634 17.632 19.000 -1.224 0.000 0.801 157 A HN 0.144 nan 8.150 nan 0.000 0.473 158 F N -1.287 118.598 119.950 -0.109 0.000 2.631 158 F HA 0.477 5.002 4.527 -0.003 0.000 0.328 158 F C 0.878 176.522 175.800 -0.260 0.000 1.067 158 F CA -0.859 57.049 58.000 -0.153 0.000 0.969 158 F CB 1.009 39.878 39.000 -0.218 0.000 1.332 158 F HN -0.028 nan 8.300 nan 0.000 0.490 159 S N 0.812 116.316 115.700 -0.327 0.000 2.579 159 S HA 0.235 4.702 4.470 -0.005 0.000 0.275 159 S C -2.141 171.959 174.600 -0.832 0.000 1.345 159 S CA -0.837 56.797 58.200 -0.945 0.000 1.031 159 S CB 1.101 63.204 63.200 -1.830 0.000 0.892 159 S HN 0.377 nan 8.310 nan 0.000 0.529 160 P HA -0.002 nan 4.420 nan 0.000 0.219 160 P C 1.298 178.395 177.300 -0.339 0.000 1.150 160 P CA 1.080 63.992 63.100 -0.313 0.000 0.814 160 P CB -0.232 31.457 31.700 -0.018 0.000 0.787 161 W N -1.183 119.784 121.300 -0.555 0.000 2.388 161 W HA 0.013 4.667 4.660 -0.011 0.000 0.294 161 W C 2.191 178.490 176.519 -0.366 0.000 1.212 161 W CA 0.541 57.493 57.345 -0.654 0.000 1.271 161 W CB -1.619 27.321 29.460 -0.866 0.000 1.126 161 W HN -0.192 nan 8.180 nan 0.000 0.535 162 M N 0.974 120.194 119.600 -0.634 0.000 2.086 162 M HA -0.199 4.278 4.480 -0.005 0.000 0.261 162 M C 1.926 178.148 176.300 -0.130 0.000 1.067 162 M CA 2.014 57.118 55.300 -0.327 0.000 1.116 162 M CB -0.460 31.860 32.600 -0.467 0.000 1.348 162 M HN 0.051 nan 8.290 nan 0.000 0.407 163 V N 0.846 120.654 119.914 -0.178 0.000 2.295 163 V HA -0.332 3.785 4.120 -0.005 0.000 0.246 163 V C 2.366 178.439 176.094 -0.036 0.000 1.049 163 V CA 2.100 64.348 62.300 -0.087 0.000 1.024 163 V CB -0.527 31.272 31.823 -0.039 0.000 0.648 163 V HN 0.553 nan 8.190 nan 0.000 0.447 164 M N -1.066 118.529 119.600 -0.008 0.000 2.175 164 M HA -0.204 4.272 4.480 -0.005 0.000 0.264 164 M C 2.302 178.600 176.300 -0.002 0.000 1.063 164 M CA 1.723 57.093 55.300 0.116 0.000 1.119 164 M CB -0.407 32.413 32.600 0.366 0.000 1.377 164 M HN 0.385 nan 8.290 nan 0.000 0.415 165 Q N 0.266 119.876 119.800 -0.317 0.000 2.016 165 Q HA -0.112 4.224 4.340 -0.005 0.000 0.200 165 Q C 2.301 178.204 176.000 -0.162 0.000 0.978 165 Q CA 1.658 57.265 55.803 -0.327 0.000 0.833 165 Q CB -0.394 28.142 28.738 -0.337 0.000 0.895 165 Q HN 0.577 nan 8.270 nan 0.000 0.427 166 A N 1.105 123.851 122.820 -0.123 0.000 2.032 166 A HA -0.206 4.110 4.320 -0.005 0.000 0.221 166 A C 2.245 179.742 177.584 -0.145 0.000 1.165 166 A CA 2.002 53.932 52.037 -0.179 0.000 0.645 166 A CB -0.897 18.063 19.000 -0.066 0.000 0.807 166 A HN 0.551 nan 8.150 nan 0.000 0.453 167 T N -2.406 112.100 114.554 -0.080 0.000 3.081 167 T HA 0.025 4.372 4.350 -0.005 0.000 0.255 167 T C 0.674 175.338 174.700 -0.059 0.000 1.113 167 T CA 0.243 62.313 62.100 -0.051 0.000 1.082 167 T CB -0.562 68.306 68.868 -0.000 0.000 0.939 167 T HN 0.442 nan 8.240 nan 0.000 0.506 168 N N 0.941 119.586 118.700 -0.092 0.000 2.475 168 N HA 0.087 4.824 4.740 -0.005 0.000 0.267 168 N C 0.968 176.339 175.510 -0.232 0.000 1.169 168 N CA -0.253 52.696 53.050 -0.169 0.000 0.947 168 N CB 1.095 39.348 38.487 -0.390 0.000 1.061 168 N HN 0.033 nan 8.380 nan 0.000 0.466 169 R N 2.587 122.980 120.500 -0.178 0.000 2.073 169 R HA -0.171 4.166 4.340 -0.005 0.000 0.234 169 R C 2.030 178.212 176.300 -0.197 0.000 1.134 169 R CA 1.911 57.917 56.100 -0.156 0.000 0.952 169 R CB -0.360 29.877 30.300 -0.104 0.000 0.850 169 R HN 0.830 nan 8.270 nan 0.000 0.433 170 E N -0.367 119.687 120.200 -0.244 0.000 2.051 170 E HA -0.191 4.156 4.350 -0.005 0.000 0.192 170 E C 1.786 178.206 176.600 -0.301 0.000 0.991 170 E CA 1.471 57.724 56.400 -0.246 0.000 0.799 170 E CB -0.306 29.247 29.700 -0.245 0.000 0.748 170 E HN 0.283 nan 8.360 nan 0.000 0.449 171 A N 1.946 124.494 122.820 -0.453 0.000 1.877 171 A HA -0.189 4.128 4.320 -0.005 0.000 0.216 171 A C 2.373 179.737 177.584 -0.367 0.000 1.186 171 A CA 1.727 53.500 52.037 -0.440 0.000 0.620 171 A CB -0.704 17.955 19.000 -0.568 0.000 0.822 171 A HN 0.333 nan 8.150 nan 0.000 0.443 172 R N -0.172 120.132 120.500 -0.326 0.000 2.081 172 R HA -0.177 4.160 4.340 -0.005 0.000 0.235 172 R C 2.231 178.401 176.300 -0.217 0.000 1.131 172 R CA 1.980 57.910 56.100 -0.282 0.000 0.960 172 R CB -0.260 29.910 30.300 -0.217 0.000 0.856 172 R HN 0.465 nan 8.270 nan 0.000 0.436 173 K N 0.421 120.711 120.400 -0.182 0.000 2.057 173 K HA -0.143 4.174 4.320 -0.005 0.000 0.207 173 K C 2.140 178.662 176.600 -0.129 0.000 1.049 173 K CA 1.647 57.851 56.287 -0.138 0.000 0.931 173 K CB -0.002 32.428 32.500 -0.118 0.000 0.714 173 K HN 0.164 nan 8.250 nan 0.000 0.440 174 R N 0.176 120.588 120.500 -0.147 0.000 2.096 174 R HA -0.066 4.271 4.340 -0.005 0.000 0.235 174 R C 2.387 178.620 176.300 -0.110 0.000 1.127 174 R CA 1.516 57.549 56.100 -0.113 0.000 0.968 174 R CB -0.396 29.829 30.300 -0.124 0.000 0.861 174 R HN 0.218 nan 8.270 nan 0.000 0.440 175 L N 0.207 121.311 121.223 -0.200 0.000 2.017 175 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 175 L C 2.401 179.173 176.870 -0.163 0.000 1.073 175 L CA 1.300 56.011 54.840 -0.215 0.000 0.745 175 L CB -0.419 41.424 42.059 -0.358 0.000 0.894 175 L HN 0.163 nan 8.230 nan 0.000 0.432 176 S N 0.289 115.902 115.700 -0.145 0.000 2.359 176 S HA -0.226 4.241 4.470 -0.005 0.000 0.224 176 S C 2.205 176.741 174.600 -0.107 0.000 1.035 176 S CA 1.288 59.418 58.200 -0.116 0.000 1.018 176 S CB -0.509 62.632 63.200 -0.099 0.000 0.876 176 S HN 0.501 nan 8.310 nan 0.000 0.448 177 A N 0.813 123.582 122.820 -0.084 0.000 1.978 177 A HA -0.082 4.235 4.320 -0.005 0.000 0.220 177 A C 1.897 179.434 177.584 -0.078 0.000 1.170 177 A CA 1.378 53.373 52.037 -0.070 0.000 0.636 177 A CB -0.843 18.128 19.000 -0.048 0.000 0.810 177 A HN 0.490 nan 8.150 nan 0.000 0.448 178 F N 1.872 121.681 119.950 -0.234 0.000 2.186 178 F HA -0.071 4.454 4.527 -0.005 0.000 0.299 178 F C 1.907 177.489 175.800 -0.364 0.000 1.090 178 F CA 1.622 59.456 58.000 -0.277 0.000 1.307 178 F CB -0.554 38.264 39.000 -0.305 0.000 1.019 178 F HN 0.298 nan 8.300 nan 0.000 0.489 179 T N 0.000 114.357 114.554 -0.328 0.000 3.816 179 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 179 T CA 0.000 61.894 62.100 -0.343 0.000 1.349 179 T CB 0.000 68.718 68.868 -0.250 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658