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 2g73_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE FRATDPSGIV 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 0.000 176.568 176.600 -0.054 0.000 1.382 4 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 4 E CB 0.000 29.623 29.700 -0.129 0.000 0.812 5 H N 0.143 119.188 119.070 -0.042 0.000 2.943 5 H HA 0.773 5.310 4.556 -0.031 0.000 0.323 5 H C -0.837 174.431 175.328 -0.100 0.000 1.296 5 H CA -0.549 55.454 56.048 -0.074 0.000 1.155 5 H CB 1.381 31.109 29.762 -0.055 0.000 1.882 5 H HN 0.360 nan 8.280 nan 0.000 0.553 6 V N -0.779 119.160 119.914 0.041 0.000 2.919 6 V HA 0.577 4.659 4.120 -0.063 0.000 0.316 6 V C -0.268 175.890 176.094 0.108 0.000 1.077 6 V CA -1.115 61.186 62.300 0.001 0.000 0.977 6 V CB 1.675 33.262 31.823 -0.393 0.000 1.039 6 V HN 0.668 nan 8.190 nan 0.000 0.441 7 I N 3.836 124.508 120.570 0.170 0.000 2.307 7 I HA 0.343 4.475 4.170 -0.063 0.000 0.289 7 I C 0.023 176.202 176.117 0.105 0.000 1.021 7 I CA -0.381 60.990 61.300 0.119 0.000 1.224 7 I CB 1.207 39.291 38.000 0.142 0.000 1.376 7 I HN 0.520 nan 8.210 nan 0.000 0.470 8 L N 7.089 128.335 121.223 0.038 0.000 2.485 8 L HA 0.223 4.525 4.340 -0.063 0.000 0.275 8 L C -0.281 176.608 176.870 0.031 0.000 1.207 8 L CA 0.189 55.049 54.840 0.034 0.000 0.855 8 L CB 0.339 42.390 42.059 -0.014 0.000 1.114 8 L HN 0.456 nan 8.230 nan 0.000 0.485 9 L N 3.441 124.679 121.223 0.025 0.000 2.365 9 L HA 0.390 4.691 4.340 -0.063 0.000 0.273 9 L C 0.210 177.076 176.870 -0.006 0.000 1.000 9 L CA -0.645 54.200 54.840 0.009 0.000 0.819 9 L CB 1.853 43.913 42.059 0.002 0.000 1.284 9 L HN 0.728 nan 8.230 nan 0.000 0.418 10 N N 1.664 120.360 118.700 -0.006 0.000 2.332 10 N HA 0.207 4.909 4.740 -0.063 0.000 0.282 10 N C 1.134 176.635 175.510 -0.015 0.000 1.288 10 N CA -0.100 52.943 53.050 -0.011 0.000 0.949 10 N CB 0.753 39.235 38.487 -0.008 0.000 1.108 10 N HN 0.637 nan 8.380 nan 0.000 0.542 11 A N -0.721 122.091 122.820 -0.014 0.000 1.892 11 A HA -0.184 4.098 4.320 -0.063 0.000 0.218 11 A C 1.445 179.020 177.584 -0.015 0.000 1.188 11 A CA 1.393 53.420 52.037 -0.016 0.000 0.631 11 A CB -0.552 18.441 19.000 -0.012 0.000 0.822 11 A HN 0.688 nan 8.150 nan 0.000 0.447 12 Q N -1.437 118.358 119.800 -0.009 0.000 2.396 12 Q HA 0.381 4.683 4.340 -0.063 0.000 0.221 12 Q C 0.960 176.956 176.000 -0.006 0.000 1.025 12 Q CA 0.559 56.359 55.803 -0.005 0.000 0.946 12 Q CB 0.704 29.442 28.738 -0.000 0.000 1.224 12 Q HN 0.262 nan 8.270 nan 0.000 0.539 13 G N 0.209 109.009 108.800 -0.001 0.000 3.332 13 G HA2 0.196 4.118 3.960 -0.063 0.000 0.242 13 G HA3 0.196 4.118 3.960 -0.063 0.000 0.242 13 G C -0.122 174.784 174.900 0.010 0.000 1.276 13 G CA -0.176 44.925 45.100 0.002 0.000 0.988 13 G HN 0.237 nan 8.290 nan 0.000 0.517 14 V N 1.476 121.394 119.914 0.007 0.000 2.427 14 V HA 0.149 4.231 4.120 -0.063 0.000 0.268 14 V C -1.848 174.252 176.094 0.010 0.000 1.046 14 V CA -1.788 60.517 62.300 0.009 0.000 0.970 14 V CB 1.229 33.055 31.823 0.005 0.000 1.001 14 V HN 0.074 nan 8.190 nan 0.000 0.476 15 P HA 0.009 nan 4.420 nan 0.000 0.261 15 P C 0.791 178.092 177.300 0.000 0.000 1.173 15 P CA 0.644 63.752 63.100 0.014 0.000 0.760 15 P CB 0.413 32.124 31.700 0.019 0.000 0.783 16 T N 0.249 114.799 114.554 -0.007 0.000 3.043 16 T HA 0.537 4.849 4.350 -0.063 0.000 0.272 16 T C 0.538 175.222 174.700 -0.028 0.000 0.990 16 T CA 0.183 62.274 62.100 -0.016 0.000 0.897 16 T CB -0.002 68.858 68.868 -0.014 0.000 1.111 16 T HN 0.572 nan 8.240 nan 0.000 0.529 17 G N 0.816 109.594 108.800 -0.037 0.000 2.341 17 G HA2 0.438 4.360 3.960 -0.063 0.000 0.293 17 G HA3 0.438 4.360 3.960 -0.063 0.000 0.293 17 G C -1.034 173.817 174.900 -0.082 0.000 1.298 17 G CA -0.175 44.888 45.100 -0.062 0.000 0.868 17 G HN 0.834 nan 8.290 nan 0.000 0.540 18 T N -2.054 112.428 114.554 -0.120 0.000 2.887 18 T HA 0.859 5.171 4.350 -0.063 0.000 0.292 18 T C -0.700 173.929 174.700 -0.117 0.000 1.087 18 T CA -0.863 61.146 62.100 -0.151 0.000 1.009 18 T CB 2.102 70.758 68.868 -0.353 0.000 1.203 18 T HN 0.973 nan 8.240 nan 0.000 0.518 19 L N 0.249 121.413 121.223 -0.099 0.000 2.466 19 L HA 0.529 4.831 4.340 -0.063 0.000 0.258 19 L C -0.162 176.678 176.870 -0.051 0.000 0.973 19 L CA -1.215 53.570 54.840 -0.092 0.000 0.826 19 L CB 2.200 44.175 42.059 -0.141 0.000 1.372 19 L HN 0.746 nan 8.230 nan 0.000 0.409 20 E N 2.040 122.222 120.200 -0.030 0.000 2.467 20 E HA -0.089 4.223 4.350 -0.063 0.000 0.264 20 E C 0.365 176.946 176.600 -0.032 0.000 1.020 20 E CA 0.390 56.793 56.400 0.005 0.000 0.945 20 E CB 1.102 30.816 29.700 0.022 0.000 0.942 20 E HN 0.587 nan 8.360 nan 0.000 0.449 21 K N 3.822 124.215 120.400 -0.011 0.000 2.025 21 K HA -0.212 4.070 4.320 -0.063 0.000 0.207 21 K C 1.894 178.538 176.600 0.074 0.000 1.049 21 K CA 1.069 57.327 56.287 -0.049 0.000 0.933 21 K CB -0.264 32.212 32.500 -0.040 0.000 0.714 21 K HN 0.531 nan 8.250 nan 0.000 0.438 22 Y N 0.843 121.138 120.300 -0.008 0.000 2.145 22 Y HA -0.162 4.343 4.550 -0.075 0.000 0.286 22 Y C 2.029 177.938 175.900 0.014 0.000 1.145 22 Y CA 1.610 59.727 58.100 0.027 0.000 1.148 22 Y CB -0.525 37.940 38.460 0.008 0.000 0.981 22 Y HN 0.176 nan 8.280 nan 0.000 0.507 23 A N -0.354 122.491 122.820 0.042 0.000 2.178 23 A HA -0.002 4.280 4.320 -0.063 0.000 0.218 23 A C 2.252 179.751 177.584 -0.142 0.000 1.157 23 A CA 1.396 53.402 52.037 -0.053 0.000 0.689 23 A CB -1.159 17.835 19.000 -0.010 0.000 0.787 23 A HN 0.510 nan 8.150 nan 0.000 0.465 24 A N -1.099 121.592 122.820 -0.215 0.000 2.072 24 A HA 0.109 4.391 4.320 -0.063 0.000 0.216 24 A C 0.633 177.928 177.584 -0.482 0.000 1.156 24 A CA 0.395 52.192 52.037 -0.400 0.000 0.701 24 A CB -0.338 18.279 19.000 -0.639 0.000 0.816 24 A HN 0.605 nan 8.150 nan 0.000 0.458 25 H N 0.235 119.182 119.070 -0.206 0.000 2.641 25 H HA 0.475 4.994 4.556 -0.061 0.000 0.295 25 H C 0.500 175.734 175.328 -0.156 0.000 1.070 25 H CA 0.478 56.444 56.048 -0.138 0.000 1.257 25 H CB 0.968 30.669 29.762 -0.102 0.000 1.393 25 H HN 0.389 nan 8.280 nan 0.000 0.464 26 T N -1.171 113.366 114.554 -0.028 0.000 2.626 26 T HA 0.567 4.879 4.350 -0.063 0.000 0.279 26 T C 1.316 175.998 174.700 -0.030 0.000 0.983 26 T CA -0.379 61.688 62.100 -0.054 0.000 1.059 26 T CB 0.807 69.634 68.868 -0.068 0.000 1.396 26 T HN 0.349 nan 8.240 nan 0.000 0.519 27 A N -0.379 122.419 122.820 -0.037 0.000 2.209 27 A HA 0.197 4.479 4.320 -0.063 0.000 0.212 27 A C 0.970 178.546 177.584 -0.013 0.000 1.158 27 A CA 0.853 52.874 52.037 -0.026 0.000 0.742 27 A CB -0.604 18.378 19.000 -0.029 0.000 0.790 27 A HN 0.730 nan 8.150 nan 0.000 0.472 28 D N -0.164 120.225 120.400 -0.019 0.000 2.720 28 D HA 0.127 4.729 4.640 -0.063 0.000 0.285 28 D C -0.476 175.811 176.300 -0.022 0.000 1.359 28 D CA 0.079 54.068 54.000 -0.018 0.000 0.818 28 D CB 0.206 40.992 40.800 -0.025 0.000 1.108 28 D HN 0.075 nan 8.370 nan 0.000 0.474 29 T N 1.233 115.781 114.554 -0.010 0.000 2.905 29 T HA 0.053 4.365 4.350 -0.063 0.000 0.299 29 T C 0.929 175.624 174.700 -0.007 0.000 1.024 29 T CA 0.314 62.403 62.100 -0.019 0.000 1.151 29 T CB 0.983 69.878 68.868 0.046 0.000 0.987 29 T HN -0.031 nan 8.240 nan 0.000 0.535 30 R N 1.452 121.940 120.500 -0.020 0.000 2.500 30 R HA 0.413 4.715 4.340 -0.063 0.000 0.275 30 R C -0.024 176.318 176.300 0.070 0.000 1.051 30 R CA -1.029 55.070 56.100 -0.001 0.000 1.088 30 R CB 0.514 30.796 30.300 -0.029 0.000 1.063 30 R HN 0.437 nan 8.270 nan 0.000 0.511 31 L N 4.409 125.638 121.223 0.010 0.000 2.559 31 L HA 0.001 4.303 4.340 -0.063 0.000 0.274 31 L C -0.170 176.731 176.870 0.051 0.000 1.205 31 L CA 1.066 55.887 54.840 -0.032 0.000 0.907 31 L CB -0.119 41.899 42.059 -0.068 0.000 1.153 31 L HN 0.655 nan 8.230 nan 0.000 0.490 32 H N 3.251 122.271 119.070 -0.082 0.000 2.942 32 H HA 0.413 4.939 4.556 -0.051 0.000 0.316 32 H C -1.414 173.916 175.328 0.002 0.000 1.323 32 H CA -1.355 54.673 56.048 -0.033 0.000 1.144 32 H CB 0.890 30.632 29.762 -0.035 0.000 1.866 32 H HN 0.527 nan 8.280 nan 0.000 0.545 33 L N 1.000 122.307 121.223 0.140 0.000 2.326 33 L HA 0.636 4.938 4.340 -0.063 0.000 0.278 33 L C -0.213 176.763 176.870 0.177 0.000 1.092 33 L CA 0.314 55.220 54.840 0.111 0.000 0.810 33 L CB 0.346 42.495 42.059 0.150 0.000 1.153 33 L HN 0.956 nan 8.230 nan 0.000 0.439 34 A N 3.853 126.712 122.820 0.066 0.000 2.568 34 A HA 0.852 5.134 4.320 -0.063 0.000 0.291 34 A C -1.469 176.200 177.584 0.142 0.000 1.159 34 A CA -0.385 51.644 52.037 -0.014 0.000 0.679 34 A CB 1.083 19.922 19.000 -0.269 0.000 1.285 34 A HN 0.757 nan 8.150 nan 0.000 0.428 35 F N -1.361 118.576 119.950 -0.022 0.000 2.626 35 F HA 0.872 5.358 4.527 -0.069 0.000 0.311 35 F C -0.417 175.422 175.800 0.064 0.000 1.088 35 F CA -0.668 57.402 58.000 0.117 0.000 0.949 35 F CB 1.622 40.741 39.000 0.199 0.000 1.322 35 F HN 0.682 nan 8.300 nan 0.000 0.461 36 S N 1.308 117.214 115.700 0.344 0.000 2.538 36 S HA 0.749 5.181 4.470 -0.063 0.000 0.288 36 S C -1.458 173.423 174.600 0.469 0.000 1.108 36 S CA -0.315 58.017 58.200 0.219 0.000 0.971 36 S CB 1.562 64.861 63.200 0.165 0.000 1.041 36 S HN 0.987 nan 8.310 nan 0.000 0.483 37 S N 3.059 118.966 115.700 0.346 0.000 2.547 37 S HA 0.719 5.151 4.470 -0.063 0.000 0.281 37 S C -2.142 172.567 174.600 0.181 0.000 1.118 37 S CA -0.551 57.882 58.200 0.390 0.000 0.947 37 S CB 0.557 63.985 63.200 0.380 0.000 1.053 37 S HN 0.685 nan 8.310 nan 0.000 0.482 38 W N 4.582 125.882 121.300 -0.000 0.000 2.417 38 W HA 0.629 5.251 4.660 -0.064 0.000 0.315 38 W C -0.820 175.568 176.519 -0.218 0.000 1.045 38 W CA -0.604 56.646 57.345 -0.158 0.000 1.221 38 W CB 0.816 30.180 29.460 -0.161 0.000 1.309 38 W HN 0.373 nan 8.180 nan 0.000 0.453 39 L N 3.964 125.103 121.223 -0.141 0.000 2.329 39 L HA 0.647 4.949 4.340 -0.063 0.000 0.279 39 L C -0.805 175.992 176.870 -0.122 0.000 1.014 39 L CA -0.919 53.901 54.840 -0.033 0.000 0.814 39 L CB 0.992 43.064 42.059 0.023 0.000 1.257 39 L HN 0.160 nan 8.230 nan 0.000 0.424 40 F N 0.956 121.059 119.950 0.254 0.000 2.532 40 F HA 0.420 4.909 4.527 -0.063 0.000 0.321 40 F C 0.400 176.425 175.800 0.375 0.000 1.089 40 F CA -0.977 57.246 58.000 0.371 0.000 0.926 40 F CB 1.475 40.678 39.000 0.338 0.000 1.168 40 F HN 0.518 nan 8.300 nan 0.000 0.459 41 N N 1.133 120.123 118.700 0.484 0.000 2.418 41 N HA 0.397 5.099 4.740 -0.063 0.000 0.283 41 N C 0.810 176.394 175.510 0.124 0.000 1.267 41 N CA -0.151 52.974 53.050 0.125 0.000 0.975 41 N CB -0.034 38.199 38.487 -0.422 0.000 1.167 41 N HN 0.608 nan 8.380 nan 0.000 0.581 42 A N -0.568 122.267 122.820 0.025 0.000 2.024 42 A HA -0.143 4.139 4.320 -0.063 0.000 0.220 42 A C 1.716 179.315 177.584 0.025 0.000 1.164 42 A CA 1.432 53.487 52.037 0.030 0.000 0.643 42 A CB -0.678 18.320 19.000 -0.005 0.000 0.806 42 A HN 0.701 nan 8.150 nan 0.000 0.451 43 K N -1.631 118.770 120.400 0.003 0.000 2.487 43 K HA 0.244 4.526 4.320 -0.063 0.000 0.192 43 K C 1.070 177.715 176.600 0.076 0.000 1.027 43 K CA 0.690 56.988 56.287 0.017 0.000 1.054 43 K CB 0.029 32.520 32.500 -0.016 0.000 0.824 43 K HN 0.671 nan 8.250 nan 0.000 0.510 44 G N 0.765 109.655 108.800 0.150 0.000 2.157 44 G HA2 -0.287 3.635 3.960 -0.063 0.000 0.239 44 G HA3 -0.287 3.635 3.960 -0.063 0.000 0.239 44 G C -0.345 174.785 174.900 0.384 0.000 0.982 44 G CA -0.256 44.982 45.100 0.230 0.000 0.650 44 G HN 0.333 nan 8.290 nan 0.000 0.527 45 Q N -0.421 119.590 119.800 0.352 0.000 2.327 45 Q HA 0.565 4.867 4.340 -0.063 0.000 0.254 45 Q C 0.262 176.595 176.000 0.555 0.000 0.952 45 Q CA -0.598 55.461 55.803 0.426 0.000 0.884 45 Q CB 1.656 30.629 28.738 0.392 0.000 1.224 45 Q HN 0.368 nan 8.270 nan 0.000 0.422 46 L N 3.313 124.727 121.223 0.319 0.000 2.331 46 L HA 0.208 4.510 4.340 -0.063 0.000 0.278 46 L C -1.092 175.716 176.870 -0.102 0.000 1.106 46 L CA -0.293 54.472 54.840 -0.126 0.000 0.824 46 L CB 0.598 42.553 42.059 -0.174 0.000 1.142 46 L HN 0.502 nan 8.230 nan 0.000 0.443 47 L N 6.854 127.835 121.223 -0.403 0.000 2.278 47 L HA 0.480 4.782 4.340 -0.063 0.000 0.287 47 L C -0.767 175.846 176.870 -0.428 0.000 1.072 47 L CA 0.150 54.550 54.840 -0.735 0.000 0.819 47 L CB 0.861 42.291 42.059 -1.049 0.000 1.176 47 L HN 0.429 nan 8.230 nan 0.000 0.435 48 V N 3.869 123.627 119.914 -0.260 0.000 2.581 48 V HA 0.749 4.831 4.120 -0.063 0.000 0.303 48 V C 0.306 176.453 176.094 0.088 0.000 1.041 48 V CA -0.330 61.910 62.300 -0.099 0.000 0.907 48 V CB 1.743 33.561 31.823 -0.010 0.000 0.994 48 V HN 0.900 nan 8.190 nan 0.000 0.442 49 T N 1.407 116.001 114.554 0.067 0.000 2.916 49 T HA 0.717 5.029 4.350 -0.063 0.000 0.292 49 T C -0.647 173.943 174.700 -0.183 0.000 1.064 49 T CA -0.940 61.160 62.100 -0.001 0.000 1.011 49 T CB 2.229 71.031 68.868 -0.111 0.000 1.152 49 T HN 0.678 nan 8.240 nan 0.000 0.510 50 R N 0.663 120.839 120.500 -0.539 0.000 2.437 50 R HA 0.488 4.790 4.340 -0.063 0.000 0.310 50 R C -0.351 175.707 176.300 -0.402 0.000 0.955 50 R CA -0.777 54.817 56.100 -0.843 0.000 0.851 50 R CB 1.011 30.325 30.300 -1.642 0.000 1.161 50 R HN 0.659 nan 8.270 nan 0.000 0.446 51 R N 2.194 122.540 120.500 -0.256 0.000 2.590 51 R HA 0.176 4.478 4.340 -0.063 0.000 0.274 51 R C 0.135 176.375 176.300 -0.100 0.000 1.061 51 R CA 0.109 56.147 56.100 -0.105 0.000 1.081 51 R CB 0.841 31.148 30.300 0.010 0.000 0.984 51 R HN 0.667 nan 8.270 nan 0.000 0.448 52 A N 3.005 125.791 122.820 -0.056 0.000 2.492 52 A HA -0.004 4.278 4.320 -0.063 0.000 0.236 52 A C 1.258 178.829 177.584 -0.023 0.000 1.078 52 A CA -0.160 51.851 52.037 -0.044 0.000 0.773 52 A CB 0.126 19.114 19.000 -0.020 0.000 1.023 52 A HN 0.863 nan 8.150 nan 0.000 0.504 53 L N 1.406 122.615 121.223 -0.024 0.000 2.362 53 L HA -0.123 4.179 4.340 -0.063 0.000 0.219 53 L C 2.395 179.272 176.870 0.012 0.000 1.134 53 L CA 1.452 56.286 54.840 -0.010 0.000 0.807 53 L CB -0.328 41.722 42.059 -0.014 0.000 0.927 53 L HN 0.923 nan 8.230 nan 0.000 0.447 54 S N -2.128 113.583 115.700 0.018 0.000 2.558 54 S HA 0.059 4.491 4.470 -0.063 0.000 0.217 54 S C 0.876 175.519 174.600 0.072 0.000 0.975 54 S CA -0.326 57.897 58.200 0.038 0.000 0.912 54 S CB -0.044 63.171 63.200 0.025 0.000 0.776 54 S HN 0.088 nan 8.310 nan 0.000 0.526 55 K N 2.118 122.559 120.400 0.069 0.000 2.436 55 K HA 0.141 4.423 4.320 -0.063 0.000 0.275 55 K C 0.943 177.607 176.600 0.106 0.000 0.999 55 K CA 0.001 56.346 56.287 0.097 0.000 0.980 55 K CB 0.796 33.353 32.500 0.096 0.000 0.919 55 K HN 0.275 nan 8.250 nan 0.000 0.484 56 K N 1.297 121.769 120.400 0.120 0.000 2.062 56 K HA -0.043 4.239 4.320 -0.063 0.000 0.205 56 K C 0.285 176.888 176.600 0.005 0.000 1.051 56 K CA 1.061 57.380 56.287 0.053 0.000 0.941 56 K CB 0.190 32.657 32.500 -0.055 0.000 0.719 56 K HN 0.627 nan 8.250 nan 0.000 0.440 57 A N 0.051 122.902 122.820 0.052 0.000 2.317 57 A HA 0.334 4.616 4.320 -0.063 0.000 0.327 57 A C -0.796 177.021 177.584 0.389 0.000 1.178 57 A CA -0.519 51.614 52.037 0.161 0.000 0.817 57 A CB 0.029 19.220 19.000 0.318 0.000 1.189 57 A HN 0.475 nan 8.150 nan 0.000 0.489 58 W N 0.861 122.243 121.300 0.137 0.000 6.840 58 W HA -0.124 4.495 4.660 -0.068 0.000 0.413 58 W C -2.235 174.324 176.519 0.066 0.000 1.605 58 W CA 0.284 57.707 57.345 0.131 0.000 1.122 58 W CB -1.921 27.680 29.460 0.235 0.000 2.811 58 W HN 0.513 nan 8.180 nan 0.000 1.578 59 P HA 0.231 nan 4.420 nan 0.000 0.271 59 P C 0.981 178.307 177.300 0.043 0.000 1.218 59 P CA 1.608 64.755 63.100 0.079 0.000 0.780 59 P CB 0.821 32.543 31.700 0.036 0.000 0.901 60 G N 0.675 109.465 108.800 -0.017 0.000 2.155 60 G HA2 -0.189 3.733 3.960 -0.063 0.000 0.257 60 G HA3 -0.189 3.733 3.960 -0.063 0.000 0.257 60 G C -0.072 174.760 174.900 -0.114 0.000 0.983 60 G CA -0.000 45.051 45.100 -0.081 0.000 0.676 60 G HN 0.534 nan 8.290 nan 0.000 0.528 61 V N -0.184 119.695 119.914 -0.058 0.000 2.532 61 V HA 0.641 4.723 4.120 -0.063 0.000 0.295 61 V C 0.439 176.448 176.094 -0.142 0.000 1.041 61 V CA -0.948 61.337 62.300 -0.025 0.000 0.926 61 V CB 1.291 33.205 31.823 0.152 0.000 0.992 61 V HN 0.293 nan 8.190 nan 0.000 0.457 62 W N 2.692 123.943 121.300 -0.082 0.000 2.238 62 W HA 0.538 5.161 4.660 -0.062 0.000 0.321 62 W C 0.695 177.163 176.519 -0.085 0.000 1.293 62 W CA 0.588 57.890 57.345 -0.072 0.000 1.204 62 W CB 1.116 30.517 29.460 -0.098 0.000 1.167 62 W HN 0.628 nan 8.180 nan 0.000 0.553 63 T N 1.878 116.500 114.554 0.113 0.000 2.731 63 T HA 0.288 4.600 4.350 -0.063 0.000 0.300 63 T C -0.314 174.229 174.700 -0.262 0.000 1.283 63 T CA -0.929 61.088 62.100 -0.138 0.000 1.005 63 T CB 0.440 69.222 68.868 -0.144 0.000 1.420 63 T HN 0.474 nan 8.240 nan 0.000 0.503 64 N N 0.491 118.878 118.700 -0.522 0.000 2.263 64 N HA 0.217 4.919 4.740 -0.063 0.000 0.239 64 N C 1.240 176.446 175.510 -0.507 0.000 1.317 64 N CA 0.172 52.696 53.050 -0.877 0.000 0.909 64 N CB 0.234 37.663 38.487 -1.762 0.000 1.171 64 N HN 0.372 nan 8.380 nan 0.000 0.492 65 S N -1.248 114.151 115.700 -0.502 0.000 2.356 65 S HA -0.074 4.358 4.470 -0.063 0.000 0.223 65 S C 0.689 175.181 174.600 -0.180 0.000 1.032 65 S CA 0.910 58.929 58.200 -0.301 0.000 1.005 65 S CB -0.240 62.799 63.200 -0.268 0.000 0.867 65 S HN 0.542 nan 8.310 nan 0.000 0.449 66 V N 0.307 120.151 119.914 -0.117 0.000 2.891 66 V HA 0.544 4.626 4.120 -0.063 0.000 0.304 66 V C -1.836 174.224 176.094 -0.057 0.000 1.171 66 V CA -0.924 61.357 62.300 -0.033 0.000 0.943 66 V CB 1.386 33.246 31.823 0.062 0.000 1.037 66 V HN 0.417 nan 8.190 nan 0.000 0.427 67 C N 4.496 123.662 119.300 -0.223 0.000 2.802 67 C HA 1.085 5.507 4.460 -0.063 0.000 0.307 67 C C 0.581 175.056 174.990 -0.858 0.000 1.222 67 C CA 0.076 58.742 59.018 -0.587 0.000 1.580 67 C CB 0.935 28.418 27.740 -0.428 0.000 2.119 67 C HN 1.480 nan 8.230 nan 0.000 0.479 68 G N -0.004 107.875 108.800 -1.535 0.000 2.554 68 G HA2 0.606 4.528 3.960 -0.063 0.000 0.306 68 G HA3 0.606 4.528 3.960 -0.063 0.000 0.306 68 G C -2.247 172.186 174.900 -0.778 0.000 1.320 68 G CA -0.506 43.990 45.100 -1.007 0.000 0.800 68 G HN 0.755 nan 8.290 nan 0.000 0.481 69 H N 0.837 119.908 119.070 0.001 0.000 2.887 69 H HA 0.464 4.990 4.556 -0.050 0.000 0.300 69 H C -2.418 173.023 175.328 0.188 0.000 1.038 69 H CA -1.248 54.878 56.048 0.130 0.000 1.352 69 H CB 1.867 31.690 29.762 0.101 0.000 1.473 69 H HN 0.219 nan 8.280 nan 0.000 0.503 70 P HA -0.032 nan 4.420 nan 0.000 0.268 70 P C -0.218 177.165 177.300 0.139 0.000 1.205 70 P CA -0.217 63.003 63.100 0.200 0.000 0.771 70 P CB 0.863 32.665 31.700 0.169 0.000 0.858 71 Q N 1.299 121.129 119.800 0.050 0.000 2.256 71 Q HA 0.275 4.577 4.340 -0.063 0.000 0.232 71 Q C -0.073 176.046 176.000 0.198 0.000 0.965 71 Q CA -1.032 54.790 55.803 0.031 0.000 0.908 71 Q CB 0.273 28.917 28.738 -0.157 0.000 1.209 71 Q HN 0.293 nan 8.270 nan 0.000 0.489 72 L N 1.176 122.638 121.223 0.399 0.000 2.601 72 L HA 0.023 4.325 4.340 -0.063 0.000 0.277 72 L C 1.464 178.402 176.870 0.113 0.000 1.219 72 L CA 2.244 57.200 54.840 0.194 0.000 0.915 72 L CB -0.822 41.307 42.059 0.117 0.000 1.160 72 L HN 0.993 nan 8.230 nan 0.000 0.494 73 G N 2.443 111.286 108.800 0.072 0.000 2.179 73 G HA2 -0.279 3.643 3.960 -0.063 0.000 0.260 73 G HA3 -0.279 3.643 3.960 -0.063 0.000 0.260 73 G C 0.402 175.323 174.900 0.035 0.000 0.977 73 G CA 0.333 45.461 45.100 0.046 0.000 0.641 73 G HN 0.601 nan 8.290 nan 0.000 0.533 74 E N 1.210 121.435 120.200 0.041 0.000 2.197 74 E HA 0.555 4.867 4.350 -0.063 0.000 0.281 74 E C 0.888 177.488 176.600 0.001 0.000 0.995 74 E CA 0.050 56.457 56.400 0.012 0.000 0.808 74 E CB 0.818 30.522 29.700 0.006 0.000 1.093 74 E HN 0.446 nan 8.360 nan 0.000 0.394 75 S N 2.893 118.576 115.700 -0.027 0.000 2.585 75 S HA 0.064 4.496 4.470 -0.063 0.000 0.273 75 S C 0.837 175.371 174.600 -0.110 0.000 1.339 75 S CA -0.149 58.026 58.200 -0.043 0.000 1.028 75 S CB 0.955 64.123 63.200 -0.052 0.000 0.906 75 S HN 0.708 nan 8.310 nan 0.000 0.528 76 N N 1.372 120.009 118.700 -0.105 0.000 2.060 76 N HA -0.201 4.501 4.740 -0.063 0.000 0.195 76 N C 1.420 176.571 175.510 -0.599 0.000 1.028 76 N CA 1.938 54.841 53.050 -0.245 0.000 0.861 76 N CB -0.252 38.223 38.487 -0.020 0.000 1.029 76 N HN 0.714 nan 8.380 nan 0.000 0.428 77 E N 0.613 120.515 120.200 -0.498 0.000 2.106 77 E HA -0.119 4.193 4.350 -0.063 0.000 0.192 77 E C 1.253 177.629 176.600 -0.375 0.000 0.984 77 E CA 0.875 56.970 56.400 -0.508 0.000 0.806 77 E CB -0.056 29.473 29.700 -0.284 0.000 0.750 77 E HN 0.304 nan 8.360 nan 0.000 0.458 78 D N -0.091 120.151 120.400 -0.262 0.000 2.144 78 D HA -0.039 4.563 4.640 -0.063 0.000 0.200 78 D C 1.804 177.964 176.300 -0.232 0.000 0.978 78 D CA 1.282 55.168 54.000 -0.190 0.000 0.833 78 D CB -0.249 40.483 40.800 -0.112 0.000 0.961 78 D HN 0.189 nan 8.370 nan 0.000 0.470 79 A N 0.508 123.135 122.820 -0.321 0.000 1.902 79 A HA -0.144 4.138 4.320 -0.063 0.000 0.217 79 A C 2.500 179.728 177.584 -0.592 0.000 1.181 79 A CA 1.301 53.136 52.037 -0.338 0.000 0.623 79 A CB -0.771 18.057 19.000 -0.286 0.000 0.818 79 A HN 0.135 nan 8.150 nan 0.000 0.443 80 V N 0.187 119.478 119.914 -1.038 0.000 2.233 80 V HA -0.309 3.773 4.120 -0.063 0.000 0.247 80 V C 2.431 178.366 176.094 -0.265 0.000 1.050 80 V CA 2.229 64.017 62.300 -0.853 0.000 1.010 80 V CB -0.798 30.590 31.823 -0.726 0.000 0.637 80 V HN 0.577 nan 8.190 nan 0.000 0.444 81 I N -0.322 120.112 120.570 -0.226 0.000 2.151 81 I HA -0.319 3.813 4.170 -0.063 0.000 0.243 81 I C 2.748 178.846 176.117 -0.032 0.000 1.080 81 I CA 2.135 63.379 61.300 -0.093 0.000 1.339 81 I CB -0.430 37.516 38.000 -0.090 0.000 1.039 81 I HN 0.245 nan 8.210 nan 0.000 0.409 82 R N 0.715 121.189 120.500 -0.043 0.000 2.082 82 R HA -0.188 4.114 4.340 -0.063 0.000 0.234 82 R C 2.414 178.774 176.300 0.101 0.000 1.136 82 R CA 1.563 57.675 56.100 0.020 0.000 0.935 82 R CB -0.090 30.208 30.300 -0.003 0.000 0.842 82 R HN 0.131 nan 8.270 nan 0.000 0.430 83 R N 0.049 120.637 120.500 0.148 0.000 2.189 83 R HA -0.038 4.264 4.340 -0.063 0.000 0.218 83 R C 2.246 178.661 176.300 0.192 0.000 1.074 83 R CA 0.832 57.077 56.100 0.243 0.000 0.991 83 R CB -1.061 29.475 30.300 0.393 0.000 0.883 83 R HN 0.396 nan 8.270 nan 0.000 0.457 84 C N -0.044 119.332 119.300 0.127 0.000 2.446 84 C HA -0.013 4.409 4.460 -0.063 0.000 0.277 84 C C 2.719 177.747 174.990 0.064 0.000 1.275 84 C CA 0.465 59.530 59.018 0.079 0.000 1.727 84 C CB -0.631 27.141 27.740 0.054 0.000 2.010 84 C HN 0.458 nan 8.230 nan 0.000 0.486 85 R N -0.925 119.621 120.500 0.076 0.000 2.081 85 R HA -0.141 4.161 4.340 -0.063 0.000 0.235 85 R C 2.185 178.532 176.300 0.078 0.000 1.131 85 R CA 1.766 57.906 56.100 0.066 0.000 0.960 85 R CB -0.481 29.861 30.300 0.069 0.000 0.856 85 R HN 0.683 nan 8.270 nan 0.000 0.436 86 Y N 1.450 121.758 120.300 0.014 0.000 2.184 86 Y HA -0.130 4.388 4.550 -0.052 0.000 0.290 86 Y C 1.711 177.614 175.900 0.004 0.000 1.129 86 Y CA 1.582 59.690 58.100 0.013 0.000 1.144 86 Y CB 0.225 38.699 38.460 0.023 0.000 0.995 86 Y HN 0.046 nan 8.280 nan 0.000 0.513 87 E N -0.598 119.630 120.200 0.046 0.000 2.190 87 E HA 0.027 4.339 4.350 -0.063 0.000 0.191 87 E C 1.312 177.852 176.600 -0.100 0.000 0.978 87 E CA 1.022 57.399 56.400 -0.037 0.000 0.839 87 E CB 0.180 29.916 29.700 0.060 0.000 0.787 87 E HN 0.437 nan 8.360 nan 0.000 0.473 88 L N -0.661 120.519 121.223 -0.071 0.000 2.966 88 L HA 0.321 4.623 4.340 -0.063 0.000 0.262 88 L C 1.000 177.830 176.870 -0.066 0.000 1.165 88 L CA -0.072 54.711 54.840 -0.096 0.000 0.978 88 L CB 0.897 42.896 42.059 -0.100 0.000 1.337 88 L HN 0.157 nan 8.230 nan 0.000 0.563 89 G N 1.657 110.426 108.800 -0.050 0.000 2.337 89 G HA2 -0.281 3.641 3.960 -0.063 0.000 0.290 89 G HA3 -0.281 3.641 3.960 -0.063 0.000 0.290 89 G C -0.005 174.896 174.900 0.001 0.000 1.003 89 G CA 0.826 45.911 45.100 -0.026 0.000 0.825 89 G HN 0.221 nan 8.290 nan 0.000 0.509 90 V N -0.311 119.611 119.914 0.013 0.000 2.581 90 V HA 0.631 4.713 4.120 -0.063 0.000 0.303 90 V C -0.070 176.050 176.094 0.042 0.000 1.041 90 V CA -1.127 61.194 62.300 0.035 0.000 0.907 90 V CB 1.767 33.621 31.823 0.052 0.000 0.994 90 V HN 0.286 nan 8.190 nan 0.000 0.442 91 E N 5.623 125.851 120.200 0.046 0.000 2.313 91 E HA 0.502 4.814 4.350 -0.063 0.000 0.272 91 E C -0.419 176.218 176.600 0.061 0.000 1.038 91 E CA -0.077 56.350 56.400 0.045 0.000 0.863 91 E CB 1.980 31.702 29.700 0.038 0.000 1.060 91 E HN 0.744 nan 8.360 nan 0.000 0.402 92 I N -2.593 118.011 120.570 0.058 0.000 3.074 92 I HA 0.492 4.624 4.170 -0.063 0.000 0.310 92 I C 0.235 176.396 176.117 0.074 0.000 1.153 92 I CA -1.056 60.292 61.300 0.080 0.000 0.993 92 I CB 2.078 40.126 38.000 0.080 0.000 1.237 92 I HN 0.345 nan 8.210 nan 0.000 0.443 93 T N -0.019 114.598 114.554 0.104 0.000 2.788 93 T HA 0.440 4.752 4.350 -0.063 0.000 0.287 93 T C -2.532 172.220 174.700 0.087 0.000 1.007 93 T CA -1.410 60.748 62.100 0.096 0.000 1.005 93 T CB 0.148 69.092 68.868 0.126 0.000 1.012 93 T HN 0.510 nan 8.240 nan 0.000 0.530 94 P HA 0.202 nan 4.420 nan 0.000 0.260 94 P C -2.345 175.008 177.300 0.088 0.000 1.185 94 P CA -0.730 62.402 63.100 0.052 0.000 0.763 94 P CB -0.686 31.043 31.700 0.049 0.000 0.776 95 P HA -0.001 nan 4.420 nan 0.000 0.264 95 P C -0.270 177.154 177.300 0.206 0.000 1.193 95 P CA 0.327 63.476 63.100 0.082 0.000 0.763 95 P CB 0.352 31.959 31.700 -0.155 0.000 0.810 96 E N 1.760 122.153 120.200 0.322 0.000 2.183 96 E HA 0.376 4.688 4.350 -0.063 0.000 0.271 96 E C -0.687 176.124 176.600 0.352 0.000 0.919 96 E CA -0.897 55.702 56.400 0.331 0.000 0.781 96 E CB 1.080 30.977 29.700 0.328 0.000 1.140 96 E HN 0.172 nan 8.360 nan 0.000 0.402 97 S N 3.333 119.178 115.700 0.242 0.000 2.516 97 S HA 0.124 4.556 4.470 -0.063 0.000 0.282 97 S C 0.720 175.317 174.600 -0.006 0.000 1.286 97 S CA -0.134 58.074 58.200 0.013 0.000 1.066 97 S CB 0.043 63.248 63.200 0.009 0.000 0.884 97 S HN 0.619 nan 8.310 nan 0.000 0.491 98 I N 2.988 123.505 120.570 -0.088 0.000 4.607 98 I HA 0.499 4.631 4.170 -0.063 0.000 0.324 98 I C -0.634 175.473 176.117 -0.016 0.000 1.279 98 I CA -0.229 61.041 61.300 -0.049 0.000 1.286 98 I CB 0.668 38.621 38.000 -0.079 0.000 1.265 98 I HN 0.589 nan 8.210 nan 0.000 0.446 99 Y N 3.804 123.995 120.300 -0.183 0.000 2.517 99 Y HA 0.489 5.003 4.550 -0.061 0.000 0.328 99 Y C -2.604 173.243 175.900 -0.088 0.000 1.130 99 Y CA -3.082 54.950 58.100 -0.114 0.000 1.280 99 Y CB 0.563 38.951 38.460 -0.119 0.000 1.101 99 Y HN -0.002 nan 8.280 nan 0.000 0.610 100 P HA -0.049 nan 4.420 nan 0.000 0.225 100 P C 0.459 177.784 177.300 0.043 0.000 1.156 100 P CA 1.378 64.476 63.100 -0.002 0.000 0.787 100 P CB 0.449 32.159 31.700 0.016 0.000 0.802 101 D N -1.775 118.701 120.400 0.128 0.000 2.424 101 D HA 0.007 4.609 4.640 -0.063 0.000 0.220 101 D C 0.144 176.429 176.300 -0.025 0.000 1.150 101 D CA -0.876 53.171 54.000 0.078 0.000 0.831 101 D CB -0.832 40.050 40.800 0.137 0.000 0.981 101 D HN 0.009 nan 8.370 nan 0.000 0.500 102 F N 2.669 122.323 119.950 -0.492 0.000 2.572 102 F HA 0.287 4.776 4.527 -0.063 0.000 0.370 102 F C 0.472 176.122 175.800 -0.250 0.000 1.103 102 F CA -0.235 57.310 58.000 -0.758 0.000 1.286 102 F CB 0.546 38.862 39.000 -1.140 0.000 1.105 102 F HN -0.153 nan 8.300 nan 0.000 0.583 103 R N 7.013 127.007 120.500 -0.845 0.000 2.668 103 R HA 0.529 4.831 4.340 -0.063 0.000 0.272 103 R C -1.959 173.945 176.300 -0.660 0.000 1.019 103 R CA -0.526 55.186 56.100 -0.646 0.000 0.894 103 R CB 1.839 31.959 30.300 -0.301 0.000 1.228 103 R HN 0.781 nan 8.270 nan 0.000 0.460 104 F N 0.030 119.593 119.950 -0.646 0.000 2.773 104 F HA 0.626 5.117 4.527 -0.061 0.000 0.314 104 F C -1.808 173.887 175.800 -0.174 0.000 1.160 104 F CA -1.122 56.657 58.000 -0.367 0.000 0.920 104 F CB 1.430 40.251 39.000 -0.298 0.000 1.323 104 F HN 0.517 nan 8.300 nan 0.000 0.457 105 R N 2.223 122.623 120.500 -0.167 0.000 2.574 105 R HA 0.889 5.191 4.340 -0.063 0.000 0.288 105 R C -1.964 174.460 176.300 0.206 0.000 1.004 105 R CA -0.566 55.431 56.100 -0.173 0.000 0.895 105 R CB 2.026 32.272 30.300 -0.089 0.000 1.191 105 R HN 1.401 nan 8.270 nan 0.000 0.444 106 A N 1.904 124.921 122.820 0.329 0.000 2.602 106 A HA 0.699 4.981 4.320 -0.063 0.000 0.290 106 A C -1.373 176.567 177.584 0.593 0.000 1.114 106 A CA -0.692 51.672 52.037 0.546 0.000 0.683 106 A CB 2.250 21.706 19.000 0.760 0.000 1.281 106 A HN 0.576 nan 8.150 nan 0.000 0.416 107 T N 1.771 116.620 114.554 0.491 0.000 2.848 107 T HA 0.536 4.848 4.350 -0.063 0.000 0.285 107 T C -0.812 173.882 174.700 -0.010 0.000 0.995 107 T CA -0.459 61.756 62.100 0.191 0.000 0.970 107 T CB 1.298 70.227 68.868 0.103 0.000 0.976 107 T HN 0.831 nan 8.240 nan 0.000 0.441 108 D N 2.639 122.668 120.400 -0.618 0.000 2.387 108 D HA 0.263 4.865 4.640 -0.063 0.000 0.251 108 D C -1.785 174.266 176.300 -0.414 0.000 1.141 108 D CA -2.184 51.211 54.000 -1.010 0.000 0.987 108 D CB 0.666 40.333 40.800 -1.889 0.000 1.116 108 D HN 0.094 nan 8.370 nan 0.000 0.491 109 P HA -0.109 nan 4.420 nan 0.000 0.219 109 P C 1.124 178.344 177.300 -0.133 0.000 1.146 109 P CA 1.770 64.784 63.100 -0.143 0.000 0.808 109 P CB 0.003 31.644 31.700 -0.098 0.000 0.779 110 S N -2.060 113.535 115.700 -0.174 0.000 2.575 110 S HA 0.307 4.739 4.470 -0.063 0.000 0.215 110 S C 1.530 176.061 174.600 -0.115 0.000 0.966 110 S CA 0.439 58.567 58.200 -0.120 0.000 0.911 110 S CB -1.007 62.128 63.200 -0.109 0.000 0.780 110 S HN 0.277 nan 8.310 nan 0.000 0.514 111 G N 0.953 109.667 108.800 -0.142 0.000 2.157 111 G HA2 -0.180 3.742 3.960 -0.063 0.000 0.239 111 G HA3 -0.180 3.742 3.960 -0.063 0.000 0.239 111 G C -0.074 174.756 174.900 -0.117 0.000 0.982 111 G CA -0.012 45.026 45.100 -0.104 0.000 0.650 111 G HN 0.480 nan 8.290 nan 0.000 0.527 112 I N 1.399 121.859 120.570 -0.183 0.000 2.496 112 I HA 0.352 4.484 4.170 -0.063 0.000 0.285 112 I C 0.958 176.994 176.117 -0.135 0.000 1.080 112 I CA -0.688 60.524 61.300 -0.147 0.000 1.404 112 I CB 1.097 39.003 38.000 -0.157 0.000 1.403 112 I HN -0.094 nan 8.210 nan 0.000 0.539 113 V N 6.654 126.585 119.914 0.028 0.000 2.472 113 V HA 0.335 4.417 4.120 -0.063 0.000 0.290 113 V C 0.327 176.611 176.094 0.318 0.000 1.037 113 V CA -0.745 61.650 62.300 0.158 0.000 0.908 113 V CB 1.932 33.816 31.823 0.101 0.000 0.985 113 V HN 0.618 nan 8.190 nan 0.000 0.454 114 E N 3.220 123.704 120.200 0.473 0.000 2.191 114 E HA 0.431 4.743 4.350 -0.063 0.000 0.274 114 E C -1.015 175.495 176.600 -0.151 0.000 0.948 114 E CA -0.525 56.035 56.400 0.267 0.000 0.802 114 E CB 2.044 31.893 29.700 0.248 0.000 1.137 114 E HN 0.587 nan 8.360 nan 0.000 0.397 115 N N 2.537 121.060 118.700 -0.296 0.000 2.621 115 N HA 0.151 4.853 4.740 -0.063 0.000 0.271 115 N C -1.677 173.473 175.510 -0.600 0.000 1.181 115 N CA -0.075 52.721 53.050 -0.423 0.000 0.805 115 N CB 0.726 39.114 38.487 -0.165 0.000 1.351 115 N HN 0.354 nan 8.380 nan 0.000 0.539 116 E N 0.911 120.645 120.200 -0.776 0.000 2.331 116 E HA 0.337 4.649 4.350 -0.063 0.000 0.275 116 E C -0.862 175.469 176.600 -0.449 0.000 0.895 116 E CA -0.972 55.025 56.400 -0.671 0.000 0.753 116 E CB 2.672 31.988 29.700 -0.640 0.000 1.216 116 E HN 0.074 nan 8.360 nan 0.000 0.434 117 V N 1.961 121.700 119.914 -0.293 0.000 2.427 117 V HA 0.093 4.175 4.120 -0.063 0.000 0.268 117 V C -0.261 175.766 176.094 -0.111 0.000 1.046 117 V CA -0.196 61.995 62.300 -0.181 0.000 0.970 117 V CB 0.769 32.532 31.823 -0.100 0.000 1.001 117 V HN 0.822 nan 8.190 nan 0.000 0.476 118 C N 9.091 128.342 119.300 -0.081 0.000 3.418 118 C HA 0.446 4.868 4.460 -0.063 0.000 0.238 118 C C -2.470 172.611 174.990 0.152 0.000 1.205 118 C CA -2.020 57.035 59.018 0.062 0.000 1.376 118 C CB 0.346 28.161 27.740 0.126 0.000 1.826 118 C HN 0.722 nan 8.230 nan 0.000 0.513 119 P HA 0.111 nan 4.420 nan 0.000 0.265 119 P C -0.363 176.929 177.300 -0.014 0.000 1.187 119 P CA 0.722 63.825 63.100 0.006 0.000 0.766 119 P CB 0.745 32.459 31.700 0.023 0.000 0.820 120 V N 4.183 123.975 119.914 -0.203 0.000 2.483 120 V HA 0.481 4.563 4.120 -0.063 0.000 0.295 120 V C 0.167 176.051 176.094 -0.351 0.000 1.035 120 V CA -0.185 62.082 62.300 -0.055 0.000 0.896 120 V CB 0.704 32.562 31.823 0.059 0.000 0.986 120 V HN 0.383 nan 8.190 nan 0.000 0.447 121 F N 1.264 121.341 119.950 0.212 0.000 2.664 121 F HA 0.921 5.409 4.527 -0.064 0.000 0.329 121 F C 0.296 176.173 175.800 0.127 0.000 1.090 121 F CA -0.761 57.325 58.000 0.144 0.000 0.978 121 F CB 1.974 41.041 39.000 0.112 0.000 1.378 121 F HN 0.616 nan 8.300 nan 0.000 0.495 122 A N 0.364 123.325 122.820 0.235 0.000 2.539 122 A HA 0.992 5.274 4.320 -0.063 0.000 0.296 122 A C -1.582 175.997 177.584 -0.008 0.000 1.073 122 A CA -0.260 51.748 52.037 -0.048 0.000 0.700 122 A CB 1.603 20.267 19.000 -0.561 0.000 1.296 122 A HN 1.421 nan 8.150 nan 0.000 0.405 123 A N 0.749 123.567 122.820 -0.004 0.000 2.599 123 A HA 0.846 5.128 4.320 -0.063 0.000 0.290 123 A C -0.851 176.949 177.584 0.359 0.000 1.101 123 A CA -0.638 51.538 52.037 0.231 0.000 0.674 123 A CB 1.096 20.202 19.000 0.177 0.000 1.277 123 A HN 0.852 nan 8.150 nan 0.000 0.419 124 R N 0.258 120.995 120.500 0.396 0.000 2.532 124 R HA 0.600 4.902 4.340 -0.063 0.000 0.295 124 R C 0.005 176.452 176.300 0.244 0.000 0.968 124 R CA 0.050 56.368 56.100 0.364 0.000 0.916 124 R CB 1.575 32.064 30.300 0.314 0.000 1.124 124 R HN 0.936 nan 8.270 nan 0.000 0.463 125 T N -0.951 113.751 114.554 0.247 0.000 2.913 125 T HA 0.108 4.420 4.350 -0.063 0.000 0.297 125 T C 1.015 175.791 174.700 0.125 0.000 1.029 125 T CA -0.340 61.872 62.100 0.187 0.000 1.104 125 T CB 1.383 70.397 68.868 0.243 0.000 0.964 125 T HN 0.734 nan 8.240 nan 0.000 0.532 126 T N -2.212 112.397 114.554 0.092 0.000 3.043 126 T HA 0.391 4.703 4.350 -0.063 0.000 0.272 126 T C 0.533 175.260 174.700 0.045 0.000 0.990 126 T CA 0.006 62.143 62.100 0.061 0.000 0.897 126 T CB -0.228 68.672 68.868 0.054 0.000 1.111 126 T HN 0.959 nan 8.240 nan 0.000 0.529 127 S N 0.331 116.063 115.700 0.053 0.000 2.685 127 S HA 0.864 5.296 4.470 -0.063 0.000 0.282 127 S C -0.292 174.340 174.600 0.053 0.000 1.159 127 S CA -0.757 57.468 58.200 0.042 0.000 0.833 127 S CB 1.253 64.476 63.200 0.038 0.000 1.151 127 S HN 0.593 nan 8.310 nan 0.000 0.485 128 A N 0.698 123.544 122.820 0.044 0.000 2.366 128 A HA 0.628 4.910 4.320 -0.063 0.000 0.249 128 A C 0.181 177.810 177.584 0.076 0.000 1.084 128 A CA -0.697 51.377 52.037 0.062 0.000 0.794 128 A CB -0.396 18.633 19.000 0.049 0.000 1.034 128 A HN 0.808 nan 8.150 nan 0.000 0.491 129 L N 0.272 121.557 121.223 0.103 0.000 2.436 129 L HA 0.378 4.680 4.340 -0.063 0.000 0.265 129 L C 0.611 177.491 176.870 0.016 0.000 1.168 129 L CA 0.007 54.865 54.840 0.031 0.000 0.815 129 L CB 0.347 42.361 42.059 -0.075 0.000 1.109 129 L HN 0.803 nan 8.230 nan 0.000 0.462 130 Q N 2.679 122.468 119.800 -0.018 0.000 2.397 130 Q HA 0.369 4.671 4.340 -0.063 0.000 0.260 130 Q C -1.148 174.822 176.000 -0.050 0.000 1.002 130 Q CA -0.562 55.232 55.803 -0.015 0.000 0.716 130 Q CB 1.356 30.088 28.738 -0.010 0.000 1.258 130 Q HN 0.452 nan 8.270 nan 0.000 0.477 131 I N 2.954 123.501 120.570 -0.037 0.000 2.529 131 I HA 0.092 4.224 4.170 -0.063 0.000 0.284 131 I C 0.377 176.451 176.117 -0.071 0.000 1.082 131 I CA -0.133 61.131 61.300 -0.059 0.000 1.406 131 I CB 0.677 38.682 38.000 0.008 0.000 1.405 131 I HN 0.599 nan 8.210 nan 0.000 0.548 132 N N 5.734 124.366 118.700 -0.114 0.000 2.500 132 N HA 0.026 4.728 4.740 -0.063 0.000 0.236 132 N C 0.532 175.984 175.510 -0.097 0.000 1.022 132 N CA -0.408 52.551 53.050 -0.152 0.000 0.935 132 N CB 0.572 38.885 38.487 -0.289 0.000 1.147 132 N HN 0.439 nan 8.380 nan 0.000 0.512 133 D N 1.726 122.088 120.400 -0.063 0.000 2.363 133 D HA -0.084 4.518 4.640 -0.063 0.000 0.226 133 D C 0.165 176.444 176.300 -0.035 0.000 1.020 133 D CA 0.450 54.427 54.000 -0.038 0.000 0.892 133 D CB 0.157 40.944 40.800 -0.021 0.000 0.900 133 D HN 0.378 nan 8.370 nan 0.000 0.531 134 D N 0.385 120.760 120.400 -0.042 0.000 2.348 134 D HA -0.066 4.536 4.640 -0.063 0.000 0.216 134 D C 1.363 177.667 176.300 0.007 0.000 0.970 134 D CA 0.664 54.657 54.000 -0.012 0.000 0.889 134 D CB 0.423 41.224 40.800 0.003 0.000 0.912 134 D HN 0.402 nan 8.370 nan 0.000 0.524 135 E N -0.274 119.919 120.200 -0.012 0.000 2.354 135 E HA 0.113 4.425 4.350 -0.063 0.000 0.203 135 E C 0.357 176.942 176.600 -0.024 0.000 0.841 135 E CA 0.243 56.648 56.400 0.008 0.000 1.046 135 E CB 1.420 31.138 29.700 0.030 0.000 1.040 135 E HN -0.028 nan 8.360 nan 0.000 0.504 136 V N 3.662 123.548 119.914 -0.046 0.000 2.448 136 V HA 0.209 4.291 4.120 -0.063 0.000 0.295 136 V C 0.893 176.954 176.094 -0.054 0.000 1.025 136 V CA -0.209 62.053 62.300 -0.064 0.000 0.859 136 V CB 1.551 33.335 31.823 -0.066 0.000 0.988 136 V HN 0.225 nan 8.190 nan 0.000 0.431 137 M N 0.768 120.311 119.600 -0.095 0.000 2.461 137 M HA 0.522 4.964 4.480 -0.063 0.000 0.255 137 M C -0.049 176.197 176.300 -0.090 0.000 1.137 137 M CA 0.748 55.996 55.300 -0.086 0.000 1.086 137 M CB 0.713 33.246 32.600 -0.111 0.000 1.356 137 M HN 0.556 nan 8.290 nan 0.000 0.487 138 D N -0.039 120.282 120.400 -0.130 0.000 2.694 138 D HA 0.441 5.043 4.640 -0.063 0.000 0.260 138 D C -1.925 174.367 176.300 -0.012 0.000 1.250 138 D CA -0.220 53.715 54.000 -0.108 0.000 0.763 138 D CB 1.737 42.413 40.800 -0.207 0.000 1.311 138 D HN 0.294 nan 8.370 nan 0.000 0.420 139 Y N -0.647 119.670 120.300 0.028 0.000 2.741 139 Y HA 0.664 5.177 4.550 -0.063 0.000 0.339 139 Y C -2.017 173.984 175.900 0.169 0.000 1.226 139 Y CA -0.882 57.275 58.100 0.094 0.000 1.072 139 Y CB 1.059 39.460 38.460 -0.099 0.000 1.331 139 Y HN 0.249 nan 8.280 nan 0.000 0.453 140 Q N 1.170 121.105 119.800 0.226 0.000 2.281 140 Q HA 0.389 4.691 4.340 -0.063 0.000 0.263 140 Q C -2.532 173.479 176.000 0.018 0.000 0.989 140 Q CA -0.601 55.247 55.803 0.076 0.000 0.852 140 Q CB 1.345 30.091 28.738 0.014 0.000 1.337 140 Q HN 0.730 nan 8.270 nan 0.000 0.418 141 W N 4.628 126.029 121.300 0.168 0.000 2.345 141 W HA 0.555 5.178 4.660 -0.062 0.000 0.308 141 W C -0.101 176.458 176.519 0.066 0.000 1.273 141 W CA -0.105 57.313 57.345 0.122 0.000 1.243 141 W CB 0.711 30.250 29.460 0.131 0.000 1.260 141 W HN 0.745 nan 8.180 nan 0.000 0.509 142 C N 0.359 119.821 119.300 0.270 0.000 3.323 142 C HA 0.462 4.883 4.460 -0.063 0.000 0.324 142 C C -0.743 174.347 174.990 0.166 0.000 1.428 142 C CA -1.274 57.841 59.018 0.162 0.000 1.368 142 C CB 1.228 29.006 27.740 0.063 0.000 1.731 142 C HN 0.439 nan 8.230 nan 0.000 0.455 143 D N 1.298 121.771 120.400 0.121 0.000 2.348 143 D HA 0.272 4.874 4.640 -0.063 0.000 0.253 143 D C 0.981 177.335 176.300 0.091 0.000 1.161 143 D CA -0.264 53.808 54.000 0.120 0.000 0.876 143 D CB 1.161 42.013 40.800 0.086 0.000 1.160 143 D HN 0.603 nan 8.370 nan 0.000 0.459 144 L N 4.097 125.409 121.223 0.147 0.000 2.010 144 L HA -0.311 3.991 4.340 -0.063 0.000 0.219 144 L C 2.005 178.863 176.870 -0.019 0.000 1.077 144 L CA 2.442 57.356 54.840 0.124 0.000 0.773 144 L CB -0.776 41.426 42.059 0.239 0.000 0.892 144 L HN 0.489 nan 8.230 nan 0.000 0.436 145 A N -0.876 121.913 122.820 -0.052 0.000 1.917 145 A HA -0.271 4.011 4.320 -0.063 0.000 0.219 145 A C 2.015 179.394 177.584 -0.342 0.000 1.182 145 A CA 2.134 54.041 52.037 -0.217 0.000 0.633 145 A CB -0.952 17.971 19.000 -0.127 0.000 0.819 145 A HN 0.640 nan 8.150 nan 0.000 0.448 146 D N -0.331 120.013 120.400 -0.094 0.000 2.117 146 D HA -0.085 4.517 4.640 -0.063 0.000 0.198 146 D C 2.110 178.376 176.300 -0.057 0.000 0.982 146 D CA 1.458 55.466 54.000 0.013 0.000 0.828 146 D CB -0.515 40.318 40.800 0.055 0.000 0.967 146 D HN 0.248 nan 8.370 nan 0.000 0.464 147 V N 1.431 121.287 119.914 -0.097 0.000 2.332 147 V HA -0.221 3.861 4.120 -0.063 0.000 0.248 147 V C 2.678 178.625 176.094 -0.245 0.000 1.055 147 V CA 1.154 63.349 62.300 -0.176 0.000 1.038 147 V CB -0.495 31.247 31.823 -0.134 0.000 0.651 147 V HN 0.184 nan 8.190 nan 0.000 0.450 148 L N -0.890 120.204 121.223 -0.215 0.000 2.056 148 L HA -0.187 4.115 4.340 -0.063 0.000 0.207 148 L C 2.508 179.274 176.870 -0.172 0.000 1.078 148 L CA 1.803 56.509 54.840 -0.223 0.000 0.749 148 L CB -0.756 41.160 42.059 -0.238 0.000 0.901 148 L HN 0.433 nan 8.230 nan 0.000 0.433 149 H N -0.908 118.111 119.070 -0.086 0.000 2.353 149 H HA -0.132 4.386 4.556 -0.063 0.000 0.300 149 H C 2.298 177.578 175.328 -0.080 0.000 1.090 149 H CA 0.901 56.909 56.048 -0.068 0.000 1.327 149 H CB -0.245 29.490 29.762 -0.045 0.000 1.383 149 H HN 0.376 nan 8.280 nan 0.000 0.508 150 G N 0.806 109.623 108.800 0.028 0.000 2.446 150 G HA2 -0.249 3.673 3.960 -0.063 0.000 0.217 150 G HA3 -0.249 3.673 3.960 -0.063 0.000 0.217 150 G C 1.662 176.552 174.900 -0.016 0.000 1.168 150 G CA 1.140 46.258 45.100 0.030 0.000 0.771 150 G HN 0.310 nan 8.290 nan 0.000 0.551 151 I N 0.980 121.403 120.570 -0.245 0.000 2.286 151 I HA -0.137 3.995 4.170 -0.063 0.000 0.248 151 I C 2.132 178.187 176.117 -0.104 0.000 1.115 151 I CA 1.184 62.330 61.300 -0.257 0.000 1.392 151 I CB -0.150 37.638 38.000 -0.354 0.000 1.065 151 I HN 0.058 nan 8.210 nan 0.000 0.418 152 D N 0.765 121.125 120.400 -0.066 0.000 2.183 152 D HA -0.080 4.522 4.640 -0.063 0.000 0.203 152 D C 2.144 178.437 176.300 -0.012 0.000 0.969 152 D CA 1.380 55.366 54.000 -0.023 0.000 0.842 152 D CB -0.006 40.801 40.800 0.013 0.000 0.957 152 D HN 0.363 nan 8.370 nan 0.000 0.484 153 A N 0.012 122.819 122.820 -0.021 0.000 1.911 153 A HA 0.055 4.337 4.320 -0.063 0.000 0.212 153 A C 1.317 178.850 177.584 -0.085 0.000 1.189 153 A CA 1.261 53.285 52.037 -0.023 0.000 0.639 153 A CB 0.004 18.994 19.000 -0.016 0.000 0.839 153 A HN 0.244 nan 8.150 nan 0.000 0.449 154 T N -3.192 111.218 114.554 -0.240 0.000 3.410 154 T HA 0.408 4.720 4.350 -0.063 0.000 0.328 154 T C -2.105 172.146 174.700 -0.748 0.000 1.567 154 T CA -1.199 60.454 62.100 -0.746 0.000 1.626 154 T CB 1.375 69.567 68.868 -1.126 0.000 0.939 154 T HN 0.126 nan 8.240 nan 0.000 0.656 155 P HA -0.103 nan 4.420 nan 0.000 0.218 155 P C 1.760 179.016 177.300 -0.074 0.000 1.148 155 P CA 1.008 64.052 63.100 -0.094 0.000 0.822 155 P CB -0.229 31.475 31.700 0.007 0.000 0.784 156 W N 0.175 121.523 121.300 0.080 0.000 2.468 156 W HA 0.137 4.758 4.660 -0.064 0.000 0.262 156 W C 1.471 177.977 176.519 -0.023 0.000 1.241 156 W CA 0.538 57.907 57.345 0.040 0.000 1.232 156 W CB -1.809 27.670 29.460 0.030 0.000 1.124 156 W HN -0.058 nan 8.180 nan 0.000 0.597 157 A N -0.023 122.567 122.820 -0.384 0.000 2.206 157 A HA 0.217 4.499 4.320 -0.063 0.000 0.211 157 A C 0.123 177.288 177.584 -0.699 0.000 1.158 157 A CA 0.413 52.121 52.037 -0.547 0.000 0.761 157 A CB -0.614 17.748 19.000 -1.063 0.000 0.801 157 A HN 0.150 nan 8.150 nan 0.000 0.473 158 F N -0.940 118.948 119.950 -0.104 0.000 2.598 158 F HA 0.455 4.944 4.527 -0.064 0.000 0.327 158 F C 0.960 176.605 175.800 -0.258 0.000 1.057 158 F CA -0.712 57.199 58.000 -0.148 0.000 0.957 158 F CB 1.228 40.100 39.000 -0.214 0.000 1.278 158 F HN -0.001 nan 8.300 nan 0.000 0.484 159 S N 1.839 117.349 115.700 -0.316 0.000 2.568 159 S HA 0.122 4.554 4.470 -0.063 0.000 0.282 159 S C -1.838 172.281 174.600 -0.803 0.000 1.338 159 S CA -0.819 56.845 58.200 -0.893 0.000 1.045 159 S CB 0.777 62.817 63.200 -1.934 0.000 0.873 159 S HN 0.474 nan 8.310 nan 0.000 0.516 160 P HA -0.058 nan 4.420 nan 0.000 0.218 160 P C 1.225 178.335 177.300 -0.315 0.000 1.149 160 P CA 1.314 64.241 63.100 -0.289 0.000 0.817 160 P CB -0.260 31.428 31.700 -0.020 0.000 0.785 161 W N -1.046 119.979 121.300 -0.458 0.000 2.518 161 W HA 0.219 4.845 4.660 -0.056 0.000 0.273 161 W C 2.315 178.629 176.519 -0.341 0.000 1.247 161 W CA 0.175 57.196 57.345 -0.540 0.000 1.288 161 W CB -1.542 27.308 29.460 -1.016 0.000 1.107 161 W HN -0.223 nan 8.180 nan 0.000 0.586 162 M N 1.142 120.323 119.600 -0.697 0.000 2.080 162 M HA -0.211 4.231 4.480 -0.063 0.000 0.260 162 M C 1.833 178.053 176.300 -0.134 0.000 1.068 162 M CA 2.250 57.340 55.300 -0.349 0.000 1.109 162 M CB -0.490 31.800 32.600 -0.517 0.000 1.342 162 M HN 0.022 nan 8.290 nan 0.000 0.405 163 V N 1.218 121.019 119.914 -0.189 0.000 2.255 163 V HA -0.359 3.723 4.120 -0.063 0.000 0.247 163 V C 2.420 178.483 176.094 -0.051 0.000 1.051 163 V CA 2.422 64.664 62.300 -0.097 0.000 1.018 163 V CB -0.743 31.043 31.823 -0.062 0.000 0.641 163 V HN 0.579 nan 8.190 nan 0.000 0.445 164 M N -0.727 118.854 119.600 -0.031 0.000 2.106 164 M HA -0.317 4.125 4.480 -0.063 0.000 0.259 164 M C 2.331 178.593 176.300 -0.064 0.000 1.068 164 M CA 2.123 57.443 55.300 0.033 0.000 1.100 164 M CB -0.596 32.128 32.600 0.208 0.000 1.351 164 M HN 0.378 nan 8.290 nan 0.000 0.404 165 Q N -0.008 119.666 119.800 -0.210 0.000 2.046 165 Q HA -0.081 4.221 4.340 -0.063 0.000 0.200 165 Q C 2.296 178.217 176.000 -0.132 0.000 0.975 165 Q CA 1.595 57.294 55.803 -0.174 0.000 0.836 165 Q CB -0.325 28.357 28.738 -0.094 0.000 0.896 165 Q HN 0.610 nan 8.270 nan 0.000 0.428 166 A N 0.887 123.658 122.820 -0.082 0.000 2.019 166 A HA -0.131 4.151 4.320 -0.063 0.000 0.219 166 A C 2.079 179.570 177.584 -0.155 0.000 1.164 166 A CA 1.674 53.607 52.037 -0.174 0.000 0.644 166 A CB -0.573 18.393 19.000 -0.056 0.000 0.805 166 A HN 0.482 nan 8.150 nan 0.000 0.449 167 T N -2.529 111.965 114.554 -0.100 0.000 3.163 167 T HA 0.100 4.412 4.350 -0.063 0.000 0.252 167 T C 0.375 175.019 174.700 -0.092 0.000 1.056 167 T CA -0.150 61.900 62.100 -0.083 0.000 0.947 167 T CB -0.623 68.221 68.868 -0.039 0.000 1.016 167 T HN 0.410 nan 8.240 nan 0.000 0.554 168 N N 1.909 120.523 118.700 -0.143 0.000 2.420 168 N HA 0.081 4.783 4.740 -0.063 0.000 0.262 168 N C 1.356 176.715 175.510 -0.251 0.000 1.144 168 N CA -0.276 52.637 53.050 -0.228 0.000 0.952 168 N CB 0.933 39.122 38.487 -0.496 0.000 1.081 168 N HN 0.377 nan 8.380 nan 0.000 0.480 169 R N 3.981 124.369 120.500 -0.186 0.000 2.136 169 R HA -0.261 4.041 4.340 -0.063 0.000 0.242 169 R C 0.908 177.097 176.300 -0.185 0.000 1.131 169 R CA 2.489 58.497 56.100 -0.155 0.000 0.937 169 R CB -0.030 30.203 30.300 -0.111 0.000 0.863 169 R HN 0.637 nan 8.270 nan 0.000 0.435 170 E N 0.469 120.536 120.200 -0.222 0.000 2.038 170 E HA -0.159 4.153 4.350 -0.063 0.000 0.195 170 E C 2.032 178.485 176.600 -0.246 0.000 1.000 170 E CA 1.611 57.882 56.400 -0.214 0.000 0.803 170 E CB -0.396 29.170 29.700 -0.223 0.000 0.750 170 E HN 0.547 nan 8.360 nan 0.000 0.448 171 A N 1.132 123.737 122.820 -0.360 0.000 1.940 171 A HA -0.222 4.060 4.320 -0.063 0.000 0.219 171 A C 2.180 179.579 177.584 -0.307 0.000 1.176 171 A CA 1.788 53.624 52.037 -0.335 0.000 0.631 171 A CB -0.523 18.237 19.000 -0.400 0.000 0.814 171 A HN 0.145 nan 8.150 nan 0.000 0.446 172 R N -0.632 119.698 120.500 -0.282 0.000 2.075 172 R HA -0.135 4.167 4.340 -0.063 0.000 0.232 172 R C 2.205 178.395 176.300 -0.184 0.000 1.126 172 R CA 1.530 57.480 56.100 -0.249 0.000 0.963 172 R CB -0.180 29.999 30.300 -0.202 0.000 0.858 172 R HN 0.266 nan 8.270 nan 0.000 0.435 173 K N 0.993 121.300 120.400 -0.155 0.000 2.063 173 K HA -0.145 4.137 4.320 -0.063 0.000 0.208 173 K C 2.048 178.588 176.600 -0.101 0.000 1.048 173 K CA 1.552 57.770 56.287 -0.115 0.000 0.928 173 K CB -0.085 32.355 32.500 -0.100 0.000 0.713 173 K HN 0.256 nan 8.250 nan 0.000 0.442 174 R N -0.007 120.427 120.500 -0.111 0.000 2.073 174 R HA 0.014 4.316 4.340 -0.063 0.000 0.229 174 R C 2.546 178.841 176.300 -0.009 0.000 1.120 174 R CA 0.914 56.983 56.100 -0.053 0.000 0.967 174 R CB -0.273 29.997 30.300 -0.049 0.000 0.862 174 R HN 0.115 nan 8.270 nan 0.000 0.436 175 L N 0.214 121.376 121.223 -0.103 0.000 2.046 175 L HA -0.169 4.133 4.340 -0.063 0.000 0.208 175 L C 2.217 179.056 176.870 -0.051 0.000 1.077 175 L CA 1.172 55.966 54.840 -0.078 0.000 0.747 175 L CB -0.337 41.578 42.059 -0.240 0.000 0.896 175 L HN 0.117 nan 8.230 nan 0.000 0.432 176 S N -0.301 115.354 115.700 -0.076 0.000 2.469 176 S HA -0.105 4.327 4.470 -0.063 0.000 0.238 176 S C 1.890 176.440 174.600 -0.083 0.000 0.998 176 S CA 0.975 59.135 58.200 -0.068 0.000 0.957 176 S CB -0.183 62.971 63.200 -0.077 0.000 0.764 176 S HN 0.493 nan 8.310 nan 0.000 0.514 177 A N -0.494 122.275 122.820 -0.086 0.000 2.218 177 A HA 0.294 4.576 4.320 -0.063 0.000 0.209 177 A C 1.293 178.731 177.584 -0.243 0.000 1.168 177 A CA 0.172 52.127 52.037 -0.137 0.000 0.804 177 A CB -0.439 18.482 19.000 -0.131 0.000 0.834 177 A HN 0.463 nan 8.150 nan 0.000 0.482 178 F N 0.621 120.298 119.950 -0.454 0.000 2.811 178 F HA 0.068 4.558 4.527 -0.062 0.000 0.301 178 F C 1.725 177.200 175.800 -0.542 0.000 1.151 178 F CA 1.095 58.693 58.000 -0.670 0.000 1.412 178 F CB 0.189 38.294 39.000 -1.491 0.000 1.113 178 F HN 0.250 nan 8.300 nan 0.000 0.579 179 T N 0.000 114.426 114.554 -0.213 0.000 3.816 179 T HA 0.000 4.312 4.350 -0.063 0.000 0.228 179 T CA 0.000 62.064 62.100 -0.059 0.000 1.349 179 T CB 0.000 68.892 68.868 0.040 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658