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 1x84_1_B 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 RLSAFTQLKL 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 0.000 176.583 176.600 -0.028 0.000 1.382 4 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 4 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 5 H N 0.676 119.728 119.070 -0.030 0.000 2.960 5 H HA 0.813 5.369 4.556 -0.000 0.000 0.303 5 H C -0.650 174.630 175.328 -0.079 0.000 1.412 5 H CA -0.469 55.543 56.048 -0.061 0.000 1.227 5 H CB 1.038 30.774 29.762 -0.044 0.000 1.912 5 H HN 0.434 nan 8.280 nan 0.000 0.583 6 V N -0.743 119.191 119.914 0.033 0.000 2.864 6 V HA 0.454 4.574 4.120 -0.000 0.000 0.314 6 V C -0.271 175.910 176.094 0.145 0.000 1.073 6 V CA -1.127 61.181 62.300 0.013 0.000 0.956 6 V CB 1.992 33.643 31.823 -0.288 0.000 1.023 6 V HN 0.574 nan 8.190 nan 0.000 0.435 7 I N 4.278 124.968 120.570 0.201 0.000 2.301 7 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 7 I C 0.120 176.325 176.117 0.147 0.000 1.046 7 I CA -0.116 61.283 61.300 0.165 0.000 1.282 7 I CB 0.726 38.826 38.000 0.168 0.000 1.409 7 I HN 0.592 nan 8.210 nan 0.000 0.484 8 L N 7.222 128.496 121.223 0.085 0.000 2.397 8 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 8 L C -0.006 176.902 176.870 0.062 0.000 1.148 8 L CA -0.140 54.745 54.840 0.074 0.000 0.825 8 L CB 0.543 42.615 42.059 0.022 0.000 1.117 8 L HN 0.379 nan 8.230 nan 0.000 0.456 9 L N 2.705 123.963 121.223 0.059 0.000 2.354 9 L HA 0.507 4.847 4.340 -0.000 0.000 0.264 9 L C -0.065 176.816 176.870 0.019 0.000 1.008 9 L CA -0.690 54.171 54.840 0.035 0.000 0.819 9 L CB 1.887 43.964 42.059 0.030 0.000 1.339 9 L HN 0.716 nan 8.230 nan 0.000 0.420 10 N N 0.632 119.339 118.700 0.011 0.000 2.593 10 N HA 0.429 5.169 4.740 -0.000 0.000 0.304 10 N C 1.010 176.519 175.510 -0.001 0.000 1.296 10 N CA -0.211 52.842 53.050 0.004 0.000 0.950 10 N CB 0.881 39.370 38.487 0.004 0.000 1.127 10 N HN 0.603 nan 8.380 nan 0.000 0.587 11 A N -0.083 122.736 122.820 -0.003 0.000 1.882 11 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 11 A C 1.574 179.155 177.584 -0.005 0.000 1.253 11 A CA 1.933 53.967 52.037 -0.005 0.000 0.664 11 A CB -0.985 18.014 19.000 -0.003 0.000 0.838 11 A HN 0.752 nan 8.150 nan 0.000 0.460 12 Q N -1.846 117.954 119.800 -0.000 0.000 2.226 12 Q HA 0.506 4.845 4.340 -0.000 0.000 0.171 12 Q C 0.924 176.925 176.000 0.002 0.000 1.077 12 Q CA 0.734 56.538 55.803 0.001 0.000 1.135 12 Q CB -0.107 28.634 28.738 0.005 0.000 1.413 12 Q HN 0.366 nan 8.270 nan 0.000 0.589 13 G N -0.360 108.444 108.800 0.007 0.000 3.943 13 G HA2 0.438 4.398 3.960 -0.000 0.000 0.275 13 G HA3 0.438 4.398 3.960 -0.000 0.000 0.275 13 G C -1.033 173.877 174.900 0.018 0.000 1.234 13 G CA -0.191 44.915 45.100 0.009 0.000 1.522 13 G HN 0.159 nan 8.290 nan 0.000 0.636 14 V N 0.934 120.858 119.914 0.017 0.000 2.513 14 V HA 0.374 4.494 4.120 -0.000 0.000 0.299 14 V C -2.161 173.947 176.094 0.023 0.000 1.035 14 V CA -2.290 60.022 62.300 0.021 0.000 0.889 14 V CB 2.391 34.223 31.823 0.016 0.000 0.988 14 V HN 0.120 nan 8.190 nan 0.000 0.440 15 P HA 0.182 nan 4.420 nan 0.000 0.268 15 P C 0.543 177.855 177.300 0.020 0.000 1.205 15 P CA 0.171 63.290 63.100 0.032 0.000 0.771 15 P CB 0.558 32.280 31.700 0.036 0.000 0.858 16 T N -0.840 113.724 114.554 0.016 0.000 3.087 16 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 16 T C 0.525 175.223 174.700 -0.003 0.000 0.956 16 T CA 0.207 62.310 62.100 0.005 0.000 0.894 16 T CB -0.107 68.763 68.868 0.004 0.000 1.160 16 T HN 0.634 nan 8.240 nan 0.000 0.532 17 G N 0.990 109.789 108.800 -0.003 0.000 2.356 17 G HA2 0.422 4.382 3.960 -0.000 0.000 0.288 17 G HA3 0.422 4.382 3.960 -0.000 0.000 0.288 17 G C -0.942 173.943 174.900 -0.024 0.000 1.302 17 G CA -0.129 44.958 45.100 -0.022 0.000 0.887 17 G HN 0.869 nan 8.290 nan 0.000 0.521 18 T N -2.114 112.404 114.554 -0.060 0.000 2.907 18 T HA 0.852 5.202 4.350 -0.000 0.000 0.290 18 T C -0.780 173.880 174.700 -0.067 0.000 1.066 18 T CA -0.832 61.226 62.100 -0.069 0.000 1.012 18 T CB 2.206 70.940 68.868 -0.222 0.000 1.184 18 T HN 1.360 nan 8.240 nan 0.000 0.522 19 L N 0.755 121.951 121.223 -0.045 0.000 2.526 19 L HA 0.422 4.762 4.340 -0.000 0.000 0.263 19 L C -0.408 176.443 176.870 -0.031 0.000 0.943 19 L CA -0.775 54.029 54.840 -0.059 0.000 0.859 19 L CB 2.131 44.126 42.059 -0.106 0.000 1.313 19 L HN 0.914 nan 8.230 nan 0.000 0.406 20 E N 3.640 123.830 120.200 -0.016 0.000 2.568 20 E HA -0.153 4.197 4.350 -0.000 0.000 0.262 20 E C 0.299 176.874 176.600 -0.042 0.000 0.961 20 E CA 0.529 56.935 56.400 0.010 0.000 0.945 20 E CB 1.172 30.884 29.700 0.019 0.000 0.924 20 E HN 0.637 nan 8.360 nan 0.000 0.467 21 K N 4.354 124.737 120.400 -0.027 0.000 2.001 21 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 21 K C 1.952 178.568 176.600 0.028 0.000 1.048 21 K CA 1.151 57.389 56.287 -0.082 0.000 0.932 21 K CB -0.316 32.147 32.500 -0.061 0.000 0.715 21 K HN 0.590 nan 8.250 nan 0.000 0.437 22 Y N 0.943 121.238 120.300 -0.008 0.000 2.049 22 Y HA -0.264 4.286 4.550 -0.001 0.000 0.277 22 Y C 2.110 178.007 175.900 -0.005 0.000 1.143 22 Y CA 2.093 60.208 58.100 0.025 0.000 1.115 22 Y CB -0.641 37.824 38.460 0.008 0.000 0.975 22 Y HN 0.201 nan 8.280 nan 0.000 0.487 23 A N 0.393 123.308 122.820 0.158 0.000 1.997 23 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 23 A C 2.301 179.815 177.584 -0.116 0.000 1.172 23 A CA 2.154 54.213 52.037 0.037 0.000 0.645 23 A CB -1.526 17.499 19.000 0.043 0.000 0.813 23 A HN 0.663 nan 8.150 nan 0.000 0.454 24 A N -1.370 121.318 122.820 -0.221 0.000 2.066 24 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 24 A C 0.791 178.070 177.584 -0.508 0.000 1.157 24 A CA 0.679 52.471 52.037 -0.408 0.000 0.670 24 A CB -0.437 18.181 19.000 -0.635 0.000 0.804 24 A HN 0.653 nan 8.150 nan 0.000 0.453 25 H N 0.286 119.213 119.070 -0.239 0.000 2.724 25 H HA 0.441 4.997 4.556 0.000 0.000 0.278 25 H C 0.583 175.783 175.328 -0.214 0.000 1.159 25 H CA 0.429 56.363 56.048 -0.191 0.000 1.254 25 H CB 0.726 30.383 29.762 -0.175 0.000 1.412 25 H HN 0.433 nan 8.280 nan 0.000 0.488 26 T N -1.384 113.132 114.554 -0.063 0.000 2.565 26 T HA 0.553 4.903 4.350 -0.000 0.000 0.266 26 T C 1.335 176.007 174.700 -0.047 0.000 0.905 26 T CA -0.313 61.740 62.100 -0.078 0.000 1.122 26 T CB 0.657 69.479 68.868 -0.077 0.000 1.437 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 A N 0.195 122.988 122.820 -0.044 0.000 2.206 27 A HA 0.213 4.533 4.320 -0.000 0.000 0.211 27 A C 0.796 178.368 177.584 -0.021 0.000 1.158 27 A CA 0.802 52.819 52.037 -0.033 0.000 0.761 27 A CB -0.625 18.357 19.000 -0.031 0.000 0.801 27 A HN 0.796 nan 8.150 nan 0.000 0.473 28 D N -0.038 120.347 120.400 -0.025 0.000 2.819 28 D HA 0.081 4.721 4.640 -0.000 0.000 0.326 28 D C -0.689 175.597 176.300 -0.024 0.000 1.408 28 D CA -0.142 53.846 54.000 -0.020 0.000 0.811 28 D CB -0.357 40.430 40.800 -0.022 0.000 1.148 28 D HN 0.028 nan 8.370 nan 0.000 0.457 29 T N 2.269 116.814 114.554 -0.016 0.000 2.866 29 T HA 0.012 4.362 4.350 -0.000 0.000 0.293 29 T C 1.017 175.725 174.700 0.014 0.000 1.005 29 T CA 0.069 62.161 62.100 -0.015 0.000 1.162 29 T CB 0.742 69.646 68.868 0.060 0.000 0.968 29 T HN 0.139 nan 8.240 nan 0.000 0.530 30 R N 2.134 122.635 120.500 0.002 0.000 2.560 30 R HA 0.454 4.794 4.340 -0.000 0.000 0.270 30 R C 0.022 176.408 176.300 0.144 0.000 1.074 30 R CA -1.120 55.001 56.100 0.036 0.000 1.140 30 R CB 0.405 30.705 30.300 0.001 0.000 1.073 30 R HN 0.401 nan 8.270 nan 0.000 0.527 31 L N 2.971 124.234 121.223 0.066 0.000 2.525 31 L HA -0.001 4.339 4.340 -0.000 0.000 0.278 31 L C -0.064 176.877 176.870 0.119 0.000 1.218 31 L CA 1.064 55.921 54.840 0.027 0.000 0.878 31 L CB -0.018 42.027 42.059 -0.023 0.000 1.127 31 L HN 0.766 nan 8.230 nan 0.000 0.492 32 H N 3.038 122.104 119.070 -0.006 0.000 2.948 32 H HA 0.354 4.909 4.556 -0.000 0.000 0.315 32 H C -1.655 173.717 175.328 0.073 0.000 1.360 32 H CA -1.270 54.797 56.048 0.032 0.000 1.125 32 H CB 0.826 30.605 29.762 0.029 0.000 1.844 32 H HN 0.567 nan 8.280 nan 0.000 0.529 33 L N 1.240 122.590 121.223 0.212 0.000 2.312 33 L HA 0.703 5.043 4.340 -0.000 0.000 0.281 33 L C -0.256 176.735 176.870 0.202 0.000 1.070 33 L CA 0.209 55.139 54.840 0.151 0.000 0.805 33 L CB 0.546 42.707 42.059 0.169 0.000 1.174 33 L HN 0.941 nan 8.230 nan 0.000 0.434 34 A N 3.959 126.830 122.820 0.084 0.000 2.552 34 A HA 0.875 5.195 4.320 -0.000 0.000 0.288 34 A C -1.372 176.283 177.584 0.119 0.000 1.193 34 A CA -0.450 51.568 52.037 -0.032 0.000 0.713 34 A CB 1.170 20.015 19.000 -0.258 0.000 1.305 34 A HN 0.754 nan 8.150 nan 0.000 0.424 35 F N -1.289 118.629 119.950 -0.053 0.000 2.629 35 F HA 0.878 5.405 4.527 0.000 0.000 0.316 35 F C -0.335 175.466 175.800 0.002 0.000 1.081 35 F CA -0.650 57.396 58.000 0.076 0.000 0.954 35 F CB 1.637 40.708 39.000 0.117 0.000 1.337 35 F HN 0.709 nan 8.300 nan 0.000 0.474 36 S N 1.091 116.942 115.700 0.252 0.000 2.541 36 S HA 0.734 5.204 4.470 -0.000 0.000 0.280 36 S C -1.515 173.326 174.600 0.400 0.000 1.112 36 S CA -0.325 57.931 58.200 0.093 0.000 0.925 36 S CB 1.714 64.906 63.200 -0.013 0.000 1.067 36 S HN 1.028 nan 8.310 nan 0.000 0.479 37 S N 2.498 118.360 115.700 0.270 0.000 2.548 37 S HA 0.782 5.252 4.470 -0.000 0.000 0.286 37 S C -2.142 172.523 174.600 0.109 0.000 1.098 37 S CA -0.575 57.827 58.200 0.336 0.000 0.930 37 S CB 0.637 64.013 63.200 0.294 0.000 1.070 37 S HN 0.684 nan 8.310 nan 0.000 0.480 38 W N 4.009 125.339 121.300 0.050 0.000 2.471 38 W HA 0.619 5.279 4.660 0.001 0.000 0.318 38 W C -0.867 175.615 176.519 -0.061 0.000 1.034 38 W CA -0.545 56.772 57.345 -0.046 0.000 1.224 38 W CB 0.842 30.308 29.460 0.009 0.000 1.335 38 W HN 0.349 nan 8.180 nan 0.000 0.452 39 L N 3.813 125.014 121.223 -0.036 0.000 2.329 39 L HA 0.651 4.991 4.340 -0.000 0.000 0.279 39 L C -0.881 175.957 176.870 -0.055 0.000 1.014 39 L CA -0.950 53.929 54.840 0.065 0.000 0.814 39 L CB 1.149 43.247 42.059 0.065 0.000 1.257 39 L HN 0.173 nan 8.230 nan 0.000 0.424 40 F N 1.059 121.204 119.950 0.325 0.000 2.551 40 F HA 0.376 4.903 4.527 0.000 0.000 0.316 40 F C 0.392 176.391 175.800 0.330 0.000 1.089 40 F CA -1.005 57.231 58.000 0.393 0.000 0.915 40 F CB 1.561 40.784 39.000 0.372 0.000 1.186 40 F HN 0.510 nan 8.300 nan 0.000 0.456 41 N N 1.292 120.189 118.700 0.329 0.000 2.366 41 N HA 0.372 5.112 4.740 -0.000 0.000 0.277 41 N C 0.806 176.346 175.510 0.050 0.000 1.275 41 N CA -0.092 52.937 53.050 -0.036 0.000 0.964 41 N CB 0.053 38.145 38.487 -0.657 0.000 1.167 41 N HN 0.608 nan 8.380 nan 0.000 0.568 42 A N -0.490 122.311 122.820 -0.032 0.000 2.019 42 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 42 A C 1.546 179.128 177.584 -0.004 0.000 1.164 42 A CA 1.367 53.403 52.037 -0.001 0.000 0.644 42 A CB -0.616 18.368 19.000 -0.027 0.000 0.805 42 A HN 0.704 nan 8.150 nan 0.000 0.449 43 K N -1.140 119.238 120.400 -0.036 0.000 2.486 43 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 43 K C 1.152 177.778 176.600 0.044 0.000 1.033 43 K CA 0.728 57.005 56.287 -0.018 0.000 1.004 43 K CB -0.173 32.292 32.500 -0.059 0.000 0.798 43 K HN 0.724 nan 8.250 nan 0.000 0.495 44 G N 0.583 109.453 108.800 0.117 0.000 2.157 44 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 44 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 44 G C -0.317 174.804 174.900 0.368 0.000 0.982 44 G CA -0.221 45.013 45.100 0.223 0.000 0.650 44 G HN 0.349 nan 8.290 nan 0.000 0.527 45 Q N -0.539 119.432 119.800 0.285 0.000 2.340 45 Q HA 0.606 4.946 4.340 -0.000 0.000 0.249 45 Q C 0.190 176.460 176.000 0.450 0.000 0.957 45 Q CA -0.547 55.459 55.803 0.339 0.000 0.882 45 Q CB 1.675 30.580 28.738 0.279 0.000 1.235 45 Q HN 0.434 nan 8.270 nan 0.000 0.439 46 L N 2.627 124.006 121.223 0.260 0.000 2.312 46 L HA 0.320 4.660 4.340 -0.000 0.000 0.281 46 L C -1.212 175.652 176.870 -0.009 0.000 1.070 46 L CA -0.538 54.215 54.840 -0.145 0.000 0.805 46 L CB 0.863 42.772 42.059 -0.249 0.000 1.174 46 L HN 0.520 nan 8.230 nan 0.000 0.434 47 L N 6.355 127.425 121.223 -0.255 0.000 2.325 47 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 47 L C -0.700 175.952 176.870 -0.363 0.000 1.089 47 L CA 0.311 54.785 54.840 -0.611 0.000 0.836 47 L CB 0.760 42.251 42.059 -0.946 0.000 1.184 47 L HN 0.474 nan 8.230 nan 0.000 0.444 48 V N 4.389 124.176 119.914 -0.212 0.000 2.532 48 V HA 0.673 4.793 4.120 -0.000 0.000 0.295 48 V C 0.402 176.556 176.094 0.099 0.000 1.041 48 V CA -0.150 62.114 62.300 -0.060 0.000 0.926 48 V CB 1.859 33.699 31.823 0.029 0.000 0.992 48 V HN 0.932 nan 8.190 nan 0.000 0.457 49 T N 2.181 116.778 114.554 0.072 0.000 2.916 49 T HA 0.662 5.012 4.350 -0.000 0.000 0.292 49 T C -0.641 173.918 174.700 -0.235 0.000 1.055 49 T CA -0.947 61.139 62.100 -0.023 0.000 1.009 49 T CB 1.931 70.724 68.868 -0.126 0.000 1.118 49 T HN 0.578 nan 8.240 nan 0.000 0.497 50 R N 0.907 121.035 120.500 -0.619 0.000 2.310 50 R HA 0.431 4.771 4.340 -0.000 0.000 0.324 50 R C -0.116 175.923 176.300 -0.436 0.000 0.955 50 R CA -0.727 54.825 56.100 -0.913 0.000 0.830 50 R CB 0.723 30.058 30.300 -1.609 0.000 1.154 50 R HN 0.638 nan 8.270 nan 0.000 0.458 51 R N 2.229 122.572 120.500 -0.261 0.000 2.640 51 R HA 0.060 4.399 4.340 -0.000 0.000 0.270 51 R C 0.203 176.432 176.300 -0.119 0.000 1.024 51 R CA 0.303 56.335 56.100 -0.113 0.000 1.085 51 R CB 0.533 30.845 30.300 0.020 0.000 0.963 51 R HN 0.620 nan 8.270 nan 0.000 0.426 52 A N 3.098 125.872 122.820 -0.077 0.000 2.448 52 A HA 0.041 4.361 4.320 -0.000 0.000 0.239 52 A C 1.297 178.859 177.584 -0.036 0.000 1.080 52 A CA -0.283 51.714 52.037 -0.066 0.000 0.779 52 A CB 0.175 19.148 19.000 -0.045 0.000 1.026 52 A HN 0.852 nan 8.150 nan 0.000 0.499 53 L N 1.218 122.420 121.223 -0.036 0.000 2.456 53 L HA -0.120 4.219 4.340 -0.000 0.000 0.224 53 L C 2.288 179.160 176.870 0.003 0.000 1.148 53 L CA 1.412 56.241 54.840 -0.017 0.000 0.825 53 L CB -0.360 41.687 42.059 -0.020 0.000 0.937 53 L HN 0.897 nan 8.230 nan 0.000 0.450 54 S N -2.340 113.365 115.700 0.009 0.000 2.558 54 S HA 0.074 4.544 4.470 -0.000 0.000 0.217 54 S C 0.850 175.479 174.600 0.049 0.000 0.975 54 S CA -0.322 57.895 58.200 0.028 0.000 0.912 54 S CB -0.052 63.163 63.200 0.025 0.000 0.776 54 S HN 0.081 nan 8.310 nan 0.000 0.526 55 K N 2.373 122.801 120.400 0.047 0.000 2.436 55 K HA 0.146 4.466 4.320 -0.000 0.000 0.275 55 K C 0.963 177.601 176.600 0.063 0.000 0.999 55 K CA -0.003 56.324 56.287 0.066 0.000 0.980 55 K CB 0.719 33.267 32.500 0.079 0.000 0.919 55 K HN 0.285 nan 8.250 nan 0.000 0.484 56 K N 0.887 121.319 120.400 0.054 0.000 2.155 56 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 56 K C 0.159 176.742 176.600 -0.028 0.000 1.052 56 K CA 0.891 57.185 56.287 0.011 0.000 0.948 56 K CB 0.290 32.755 32.500 -0.058 0.000 0.728 56 K HN 0.606 nan 8.250 nan 0.000 0.448 57 A N 0.225 123.061 122.820 0.026 0.000 2.342 57 A HA 0.338 4.658 4.320 -0.000 0.000 0.323 57 A C -0.929 176.862 177.584 0.344 0.000 1.125 57 A CA -0.621 51.458 52.037 0.070 0.000 0.785 57 A CB 0.237 19.351 19.000 0.189 0.000 1.221 57 A HN 0.444 nan 8.150 nan 0.000 0.463 58 W N 1.068 122.440 121.300 0.121 0.000 7.223 58 W HA -0.127 4.533 4.660 -0.000 0.000 0.419 58 W C -2.185 174.369 176.519 0.058 0.000 1.661 58 W CA 0.378 57.792 57.345 0.115 0.000 1.173 58 W CB -1.933 27.646 29.460 0.198 0.000 2.887 58 W HN 0.531 nan 8.180 nan 0.000 1.606 59 P HA 0.201 nan 4.420 nan 0.000 0.271 59 P C 0.989 178.315 177.300 0.043 0.000 1.218 59 P CA 1.506 64.651 63.100 0.076 0.000 0.780 59 P CB 0.896 32.615 31.700 0.032 0.000 0.901 60 G N 0.736 109.523 108.800 -0.023 0.000 2.153 60 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.252 60 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.252 60 G C -0.075 174.753 174.900 -0.121 0.000 0.994 60 G CA -0.013 45.034 45.100 -0.088 0.000 0.698 60 G HN 0.537 nan 8.290 nan 0.000 0.521 61 V N -0.207 119.659 119.914 -0.080 0.000 2.483 61 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 61 V C 0.373 176.370 176.094 -0.161 0.000 1.035 61 V CA -0.935 61.336 62.300 -0.048 0.000 0.896 61 V CB 1.330 33.213 31.823 0.100 0.000 0.986 61 V HN 0.302 nan 8.190 nan 0.000 0.447 62 W N 2.986 124.222 121.300 -0.106 0.000 2.272 62 W HA 0.559 5.219 4.660 -0.001 0.000 0.318 62 W C 0.683 177.134 176.519 -0.115 0.000 1.255 62 W CA 0.581 57.869 57.345 -0.095 0.000 1.200 62 W CB 1.308 30.698 29.460 -0.116 0.000 1.170 62 W HN 0.648 nan 8.180 nan 0.000 0.549 63 T N 1.633 116.259 114.554 0.119 0.000 2.665 63 T HA 0.249 4.599 4.350 -0.000 0.000 0.303 63 T C -0.318 174.246 174.700 -0.226 0.000 1.334 63 T CA -0.837 61.169 62.100 -0.156 0.000 1.011 63 T CB 0.300 69.011 68.868 -0.262 0.000 1.573 63 T HN 0.493 nan 8.240 nan 0.000 0.492 64 N N 0.255 118.669 118.700 -0.478 0.000 2.328 64 N HA 0.309 5.048 4.740 -0.000 0.000 0.277 64 N C 1.247 176.457 175.510 -0.501 0.000 1.286 64 N CA 0.136 52.689 53.050 -0.829 0.000 0.949 64 N CB 0.125 37.480 38.487 -1.886 0.000 1.136 64 N HN 0.355 nan 8.380 nan 0.000 0.550 65 S N -1.429 113.960 115.700 -0.518 0.000 2.345 65 S HA -0.033 4.437 4.470 -0.000 0.000 0.220 65 S C 0.660 175.145 174.600 -0.192 0.000 1.031 65 S CA 0.849 58.868 58.200 -0.302 0.000 0.996 65 S CB -0.277 62.774 63.200 -0.249 0.000 0.882 65 S HN 0.524 nan 8.310 nan 0.000 0.445 66 V N -0.017 119.805 119.914 -0.154 0.000 3.000 66 V HA 0.558 4.678 4.120 -0.000 0.000 0.300 66 V C -1.863 174.152 176.094 -0.133 0.000 1.251 66 V CA -0.932 61.321 62.300 -0.079 0.000 0.972 66 V CB 1.408 33.243 31.823 0.019 0.000 1.065 66 V HN 0.434 nan 8.190 nan 0.000 0.431 67 C N 3.998 123.120 119.300 -0.297 0.000 3.080 67 C HA 1.105 5.565 4.460 -0.000 0.000 0.307 67 C C 0.618 175.050 174.990 -0.930 0.000 1.311 67 C CA 0.142 58.727 59.018 -0.722 0.000 1.533 67 C CB 1.146 28.474 27.740 -0.686 0.000 1.970 67 C HN 1.617 nan 8.230 nan 0.000 0.467 68 G N -0.225 107.628 108.800 -1.578 0.000 2.379 68 G HA2 0.543 4.503 3.960 -0.000 0.000 0.301 68 G HA3 0.543 4.503 3.960 -0.000 0.000 0.301 68 G C -2.273 172.148 174.900 -0.798 0.000 1.258 68 G CA -0.513 44.036 45.100 -0.917 0.000 0.862 68 G HN 0.751 nan 8.290 nan 0.000 0.484 69 H N 0.870 119.962 119.070 0.037 0.000 2.970 69 H HA 0.503 5.059 4.556 -0.000 0.000 0.315 69 H C -2.481 172.964 175.328 0.194 0.000 0.992 69 H CA -1.191 54.944 56.048 0.145 0.000 1.363 69 H CB 1.996 31.820 29.762 0.103 0.000 1.532 69 H HN 0.245 nan 8.280 nan 0.000 0.514 70 P HA -0.017 nan 4.420 nan 0.000 0.269 70 P C -0.286 177.081 177.300 0.112 0.000 1.209 70 P CA -0.213 62.995 63.100 0.179 0.000 0.776 70 P CB 0.886 32.677 31.700 0.152 0.000 0.876 71 Q N 1.007 120.829 119.800 0.036 0.000 2.195 71 Q HA 0.345 4.685 4.340 -0.000 0.000 0.250 71 Q C -0.266 175.842 176.000 0.181 0.000 0.988 71 Q CA -1.239 54.567 55.803 0.005 0.000 0.911 71 Q CB 0.463 29.111 28.738 -0.149 0.000 1.258 71 Q HN 0.268 nan 8.270 nan 0.000 0.475 72 L N 1.252 122.731 121.223 0.426 0.000 2.640 72 L HA 0.042 4.382 4.340 -0.000 0.000 0.280 72 L C 1.346 178.289 176.870 0.121 0.000 1.229 72 L CA 2.477 57.450 54.840 0.223 0.000 0.919 72 L CB -0.667 41.482 42.059 0.149 0.000 1.168 72 L HN 0.984 nan 8.230 nan 0.000 0.496 73 G N 2.628 111.474 108.800 0.075 0.000 2.225 73 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 73 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 73 G C 0.429 175.349 174.900 0.033 0.000 0.988 73 G CA 0.318 45.445 45.100 0.046 0.000 0.625 73 G HN 0.627 nan 8.290 nan 0.000 0.527 74 E N 1.398 121.621 120.200 0.038 0.000 2.283 74 E HA 0.548 4.898 4.350 -0.000 0.000 0.278 74 E C 1.028 177.629 176.600 0.001 0.000 1.027 74 E CA 0.128 56.533 56.400 0.008 0.000 0.843 74 E CB 0.637 30.338 29.700 0.002 0.000 1.062 74 E HN 0.484 nan 8.360 nan 0.000 0.401 75 S N 2.718 118.404 115.700 -0.024 0.000 2.614 75 S HA 0.089 4.559 4.470 -0.000 0.000 0.265 75 S C 0.737 175.287 174.600 -0.083 0.000 1.303 75 S CA -0.211 57.972 58.200 -0.028 0.000 1.000 75 S CB 0.988 64.170 63.200 -0.030 0.000 0.935 75 S HN 0.691 nan 8.310 nan 0.000 0.551 76 N N 0.908 119.570 118.700 -0.063 0.000 2.149 76 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 76 N C 1.374 176.582 175.510 -0.504 0.000 1.019 76 N CA 1.514 54.467 53.050 -0.162 0.000 0.857 76 N CB -0.199 38.336 38.487 0.080 0.000 0.997 76 N HN 0.687 nan 8.380 nan 0.000 0.426 77 E N 0.665 120.617 120.200 -0.413 0.000 2.107 77 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 77 E C 1.150 177.513 176.600 -0.395 0.000 0.982 77 E CA 0.807 56.904 56.400 -0.505 0.000 0.809 77 E CB -0.005 29.544 29.700 -0.251 0.000 0.756 77 E HN 0.298 nan 8.360 nan 0.000 0.459 78 D N 0.193 120.434 120.400 -0.265 0.000 2.178 78 D HA -0.070 4.569 4.640 -0.000 0.000 0.202 78 D C 1.811 177.953 176.300 -0.264 0.000 0.974 78 D CA 1.258 55.136 54.000 -0.203 0.000 0.841 78 D CB -0.204 40.526 40.800 -0.118 0.000 0.953 78 D HN 0.195 nan 8.370 nan 0.000 0.478 79 A N 0.716 123.318 122.820 -0.363 0.000 1.902 79 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 79 A C 2.542 179.656 177.584 -0.783 0.000 1.181 79 A CA 1.170 52.946 52.037 -0.434 0.000 0.623 79 A CB -0.790 17.977 19.000 -0.390 0.000 0.818 79 A HN 0.127 nan 8.150 nan 0.000 0.443 80 V N 0.305 119.500 119.914 -1.198 0.000 2.252 80 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 80 V C 2.447 178.331 176.094 -0.350 0.000 1.056 80 V CA 2.307 64.041 62.300 -0.943 0.000 1.022 80 V CB -0.736 30.615 31.823 -0.787 0.000 0.641 80 V HN 0.590 nan 8.190 nan 0.000 0.445 81 I N -0.412 119.990 120.570 -0.280 0.000 2.208 81 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 81 I C 2.744 178.820 176.117 -0.068 0.000 1.097 81 I CA 1.999 63.222 61.300 -0.128 0.000 1.363 81 I CB -0.438 37.497 38.000 -0.109 0.000 1.051 81 I HN 0.252 nan 8.210 nan 0.000 0.413 82 R N 0.758 121.210 120.500 -0.080 0.000 2.073 82 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 82 R C 2.434 178.776 176.300 0.071 0.000 1.134 82 R CA 1.301 57.396 56.100 -0.010 0.000 0.952 82 R CB -0.039 30.243 30.300 -0.030 0.000 0.850 82 R HN 0.126 nan 8.270 nan 0.000 0.433 83 R N 0.195 120.757 120.500 0.104 0.000 2.115 83 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 83 R C 2.269 178.667 176.300 0.163 0.000 1.100 83 R CA 0.958 57.194 56.100 0.226 0.000 0.980 83 R CB -1.136 29.402 30.300 0.396 0.000 0.875 83 R HN 0.364 nan 8.270 nan 0.000 0.445 84 C N 0.147 119.504 119.300 0.095 0.000 2.429 84 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 84 C C 2.695 177.708 174.990 0.038 0.000 1.262 84 C CA 0.629 59.678 59.018 0.050 0.000 1.733 84 C CB -0.697 27.061 27.740 0.030 0.000 2.010 84 C HN 0.466 nan 8.230 nan 0.000 0.483 85 R N -0.933 119.601 120.500 0.056 0.000 2.075 85 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 85 R C 2.243 178.593 176.300 0.084 0.000 1.126 85 R CA 1.693 57.827 56.100 0.057 0.000 0.963 85 R CB -0.539 29.797 30.300 0.060 0.000 0.858 85 R HN 0.646 nan 8.270 nan 0.000 0.435 86 Y N 1.779 122.080 120.300 0.001 0.000 2.163 86 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 86 Y C 1.674 177.570 175.900 -0.007 0.000 1.136 86 Y CA 1.550 59.652 58.100 0.002 0.000 1.147 86 Y CB 0.069 38.537 38.460 0.014 0.000 0.987 86 Y HN 0.030 nan 8.280 nan 0.000 0.509 87 E N -0.730 119.393 120.200 -0.128 0.000 2.190 87 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 87 E C 1.432 177.911 176.600 -0.202 0.000 0.978 87 E CA 1.031 57.286 56.400 -0.242 0.000 0.839 87 E CB 0.186 29.837 29.700 -0.082 0.000 0.787 87 E HN 0.447 nan 8.360 nan 0.000 0.473 88 L N -1.390 119.753 121.223 -0.134 0.000 3.039 88 L HA 0.326 4.666 4.340 -0.000 0.000 0.269 88 L C 1.131 177.941 176.870 -0.100 0.000 1.169 88 L CA 0.106 54.860 54.840 -0.143 0.000 0.986 88 L CB 0.968 42.943 42.059 -0.140 0.000 1.377 88 L HN 0.175 nan 8.230 nan 0.000 0.575 89 G N 1.547 110.308 108.800 -0.066 0.000 2.187 89 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 89 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 89 G C 0.012 174.909 174.900 -0.006 0.000 1.000 89 G CA 0.643 45.725 45.100 -0.030 0.000 0.718 89 G HN 0.190 nan 8.290 nan 0.000 0.519 90 V N 0.052 119.967 119.914 0.001 0.000 2.547 90 V HA 0.648 4.768 4.120 -0.000 0.000 0.299 90 V C -0.021 176.095 176.094 0.036 0.000 1.040 90 V CA -1.085 61.231 62.300 0.026 0.000 0.913 90 V CB 1.731 33.578 31.823 0.040 0.000 0.992 90 V HN 0.264 nan 8.190 nan 0.000 0.449 91 E N 5.581 125.807 120.200 0.043 0.000 2.331 91 E HA 0.473 4.823 4.350 -0.000 0.000 0.272 91 E C -0.340 176.297 176.600 0.062 0.000 1.036 91 E CA 0.015 56.441 56.400 0.043 0.000 0.864 91 E CB 1.693 31.416 29.700 0.038 0.000 1.035 91 E HN 0.722 nan 8.360 nan 0.000 0.408 92 I N -2.516 118.088 120.570 0.057 0.000 3.174 92 I HA 0.521 4.691 4.170 -0.000 0.000 0.313 92 I C 0.170 176.335 176.117 0.079 0.000 1.155 92 I CA -1.090 60.260 61.300 0.083 0.000 0.977 92 I CB 2.081 40.130 38.000 0.081 0.000 1.248 92 I HN 0.317 nan 8.210 nan 0.000 0.453 93 T N -0.253 114.369 114.554 0.114 0.000 2.849 93 T HA 0.453 4.803 4.350 -0.000 0.000 0.284 93 T C -2.578 172.186 174.700 0.106 0.000 1.004 93 T CA -1.545 60.621 62.100 0.111 0.000 1.021 93 T CB 0.297 69.252 68.868 0.145 0.000 1.013 93 T HN 0.482 nan 8.240 nan 0.000 0.527 94 P HA 0.164 nan 4.420 nan 0.000 0.260 94 P C -2.241 175.135 177.300 0.126 0.000 1.185 94 P CA -0.760 62.387 63.100 0.079 0.000 0.763 94 P CB -0.494 31.250 31.700 0.073 0.000 0.776 95 P HA 0.025 nan 4.420 nan 0.000 0.267 95 P C -0.204 177.272 177.300 0.294 0.000 1.205 95 P CA 0.334 63.530 63.100 0.159 0.000 0.765 95 P CB 0.686 32.373 31.700 -0.021 0.000 0.828 96 E N 1.856 122.245 120.200 0.316 0.000 2.249 96 E HA 0.211 4.561 4.350 -0.000 0.000 0.280 96 E C -0.456 176.273 176.600 0.216 0.000 1.016 96 E CA -0.656 55.909 56.400 0.274 0.000 0.830 96 E CB 0.808 30.687 29.700 0.298 0.000 1.081 96 E HN 0.285 nan 8.360 nan 0.000 0.395 97 S N 4.612 120.361 115.700 0.082 0.000 2.448 97 S HA 0.155 4.625 4.470 -0.000 0.000 0.279 97 S C 0.863 175.382 174.600 -0.136 0.000 1.195 97 S CA -0.465 57.602 58.200 -0.222 0.000 1.051 97 S CB -0.007 63.097 63.200 -0.160 0.000 0.948 97 S HN 0.572 nan 8.310 nan 0.000 0.493 98 I N 2.383 122.848 120.570 -0.176 0.000 4.288 98 I HA 0.470 4.640 4.170 -0.000 0.000 0.331 98 I C -0.540 175.565 176.117 -0.021 0.000 1.322 98 I CA -0.306 60.942 61.300 -0.086 0.000 1.149 98 I CB 0.526 38.464 38.000 -0.103 0.000 1.112 98 I HN 0.584 nan 8.210 nan 0.000 0.403 99 Y N 4.057 124.243 120.300 -0.190 0.000 2.532 99 Y HA 0.454 5.004 4.550 -0.000 0.000 0.318 99 Y C -2.631 173.226 175.900 -0.071 0.000 1.138 99 Y CA -3.021 55.015 58.100 -0.107 0.000 1.306 99 Y CB 0.616 39.009 38.460 -0.113 0.000 1.106 99 Y HN -0.041 nan 8.280 nan 0.000 0.588 100 P HA -0.018 nan 4.420 nan 0.000 0.225 100 P C 0.475 177.806 177.300 0.052 0.000 1.156 100 P CA 1.237 64.343 63.100 0.010 0.000 0.787 100 P CB 0.426 32.130 31.700 0.006 0.000 0.802 101 D N -1.477 119.004 120.400 0.134 0.000 2.424 101 D HA 0.002 4.642 4.640 -0.000 0.000 0.220 101 D C 0.091 176.393 176.300 0.002 0.000 1.150 101 D CA -0.929 53.124 54.000 0.088 0.000 0.831 101 D CB -1.029 39.853 40.800 0.136 0.000 0.981 101 D HN 0.037 nan 8.370 nan 0.000 0.500 102 F N 2.494 122.180 119.950 -0.441 0.000 2.538 102 F HA 0.306 4.833 4.527 -0.000 0.000 0.371 102 F C 0.378 176.031 175.800 -0.245 0.000 1.087 102 F CA -0.285 57.301 58.000 -0.691 0.000 1.250 102 F CB 0.571 38.850 39.000 -1.202 0.000 1.110 102 F HN -0.171 nan 8.300 nan 0.000 0.570 103 R N 6.774 126.747 120.500 -0.880 0.000 2.604 103 R HA 0.380 4.720 4.340 -0.000 0.000 0.281 103 R C -2.187 173.719 176.300 -0.657 0.000 1.020 103 R CA -0.631 55.109 56.100 -0.601 0.000 0.899 103 R CB 1.878 32.017 30.300 -0.269 0.000 1.205 103 R HN 0.872 nan 8.270 nan 0.000 0.450 104 Y N 0.741 120.665 120.300 -0.626 0.000 2.592 104 Y HA 0.570 5.119 4.550 -0.000 0.000 0.334 104 Y C -1.978 173.826 175.900 -0.159 0.000 1.136 104 Y CA -1.072 56.794 58.100 -0.390 0.000 1.042 104 Y CB 1.546 39.749 38.460 -0.429 0.000 1.325 104 Y HN 0.653 nan 8.280 nan 0.000 0.457 105 R N 3.219 123.491 120.500 -0.380 0.000 2.628 105 R HA 0.931 5.271 4.340 -0.000 0.000 0.288 105 R C -1.966 174.274 176.300 -0.101 0.000 0.980 105 R CA -0.719 55.144 56.100 -0.396 0.000 0.891 105 R CB 1.965 32.164 30.300 -0.168 0.000 1.188 105 R HN 1.200 nan 8.270 nan 0.000 0.450 106 A N 2.268 125.094 122.820 0.011 0.000 2.566 106 A HA 0.486 4.806 4.320 -0.000 0.000 0.297 106 A C -1.271 176.579 177.584 0.442 0.000 1.059 106 A CA -0.678 51.581 52.037 0.369 0.000 0.691 106 A CB 2.089 21.513 19.000 0.706 0.000 1.282 106 A HN 0.601 nan 8.150 nan 0.000 0.401 107 T N 2.442 117.192 114.554 0.326 0.000 2.795 107 T HA 0.496 4.846 4.350 -0.000 0.000 0.282 107 T C -0.108 174.605 174.700 0.022 0.000 0.980 107 T CA -0.323 61.855 62.100 0.130 0.000 1.012 107 T CB 0.995 69.899 68.868 0.060 0.000 0.936 107 T HN 0.802 nan 8.240 nan 0.000 0.457 108 D N 3.000 123.104 120.400 -0.493 0.000 2.423 108 D HA 0.197 4.837 4.640 -0.000 0.000 0.255 108 D C -1.884 174.150 176.300 -0.443 0.000 1.174 108 D CA -2.115 51.279 54.000 -1.010 0.000 1.008 108 D CB 0.750 40.386 40.800 -1.940 0.000 1.101 108 D HN 0.111 nan 8.370 nan 0.000 0.516 109 P HA -0.030 nan 4.420 nan 0.000 0.228 109 P C 0.871 178.092 177.300 -0.132 0.000 1.151 109 P CA 1.222 64.234 63.100 -0.147 0.000 0.770 109 P CB 0.102 31.750 31.700 -0.087 0.000 0.786 110 S N -2.827 112.766 115.700 -0.179 0.000 2.559 110 S HA 0.437 4.907 4.470 -0.000 0.000 0.226 110 S C 1.422 175.954 174.600 -0.113 0.000 1.000 110 S CA 0.369 58.499 58.200 -0.118 0.000 0.948 110 S CB -0.311 62.828 63.200 -0.102 0.000 0.870 110 S HN 0.225 nan 8.310 nan 0.000 0.497 111 G N 1.050 109.763 108.800 -0.145 0.000 2.192 111 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.193 111 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.193 111 G C -0.115 174.711 174.900 -0.123 0.000 0.999 111 G CA -0.166 44.870 45.100 -0.106 0.000 0.659 111 G HN 0.429 nan 8.290 nan 0.000 0.503 112 I N 1.783 122.236 120.570 -0.193 0.000 2.474 112 I HA 0.427 4.596 4.170 -0.000 0.000 0.287 112 I C 0.738 176.762 176.117 -0.154 0.000 1.048 112 I CA -0.475 60.726 61.300 -0.165 0.000 1.383 112 I CB 1.287 39.175 38.000 -0.186 0.000 1.412 112 I HN -0.108 nan 8.210 nan 0.000 0.531 113 V N 6.274 126.180 119.914 -0.013 0.000 2.483 113 V HA 0.339 4.459 4.120 -0.000 0.000 0.295 113 V C 0.200 176.423 176.094 0.215 0.000 1.035 113 V CA -0.756 61.592 62.300 0.081 0.000 0.896 113 V CB 2.039 33.892 31.823 0.051 0.000 0.986 113 V HN 0.610 nan 8.190 nan 0.000 0.447 114 E N 3.362 123.750 120.200 0.312 0.000 2.179 114 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 114 E C -1.034 175.495 176.600 -0.119 0.000 0.945 114 E CA -0.486 56.064 56.400 0.250 0.000 0.792 114 E CB 2.005 31.907 29.700 0.337 0.000 1.125 114 E HN 0.601 nan 8.360 nan 0.000 0.397 115 N N 2.796 121.408 118.700 -0.147 0.000 2.609 115 N HA 0.169 4.909 4.740 -0.000 0.000 0.268 115 N C -1.503 173.757 175.510 -0.417 0.000 1.106 115 N CA -0.075 52.809 53.050 -0.276 0.000 0.823 115 N CB 0.735 39.163 38.487 -0.099 0.000 1.263 115 N HN 0.338 nan 8.380 nan 0.000 0.533 116 E N 0.663 120.582 120.200 -0.468 0.000 2.367 116 E HA 0.396 4.746 4.350 -0.000 0.000 0.273 116 E C -0.952 175.501 176.600 -0.244 0.000 0.903 116 E CA -1.029 55.129 56.400 -0.405 0.000 0.764 116 E CB 2.577 32.091 29.700 -0.311 0.000 1.252 116 E HN 0.083 nan 8.360 nan 0.000 0.446 117 V N 1.731 121.542 119.914 -0.171 0.000 2.368 117 V HA 0.129 4.249 4.120 -0.000 0.000 0.266 117 V C -0.452 175.624 176.094 -0.031 0.000 1.045 117 V CA -0.317 61.924 62.300 -0.098 0.000 0.899 117 V CB 0.741 32.537 31.823 -0.045 0.000 1.006 117 V HN 0.760 nan 8.190 nan 0.000 0.470 118 C N 9.170 128.472 119.300 0.003 0.000 3.188 118 C HA 0.456 4.916 4.460 -0.000 0.000 0.230 118 C C -2.310 172.796 174.990 0.192 0.000 1.239 118 C CA -2.054 57.039 59.018 0.127 0.000 1.494 118 C CB 0.250 28.117 27.740 0.212 0.000 1.798 118 C HN 0.703 nan 8.230 nan 0.000 0.458 119 P HA 0.125 nan 4.420 nan 0.000 0.266 119 P C -0.500 176.830 177.300 0.051 0.000 1.195 119 P CA 0.657 63.789 63.100 0.053 0.000 0.768 119 P CB 0.796 32.537 31.700 0.069 0.000 0.838 120 V N 3.665 123.481 119.914 -0.163 0.000 2.513 120 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 120 V C 0.093 176.000 176.094 -0.312 0.000 1.035 120 V CA -0.292 61.993 62.300 -0.025 0.000 0.889 120 V CB 0.838 32.685 31.823 0.039 0.000 0.988 120 V HN 0.356 nan 8.190 nan 0.000 0.440 121 F N 1.425 121.488 119.950 0.188 0.000 2.618 121 F HA 0.907 5.434 4.527 -0.000 0.000 0.332 121 F C 0.348 176.213 175.800 0.109 0.000 1.061 121 F CA -0.805 57.267 58.000 0.120 0.000 0.974 121 F CB 1.990 41.048 39.000 0.096 0.000 1.310 121 F HN 0.607 nan 8.300 nan 0.000 0.491 122 A N 0.576 123.479 122.820 0.138 0.000 2.449 122 A HA 0.980 5.300 4.320 -0.000 0.000 0.302 122 A C -1.421 176.022 177.584 -0.236 0.000 1.048 122 A CA -0.312 51.627 52.037 -0.164 0.000 0.708 122 A CB 1.468 20.027 19.000 -0.735 0.000 1.274 122 A HN 1.271 nan 8.150 nan 0.000 0.410 123 A N 1.409 124.167 122.820 -0.103 0.000 2.588 123 A HA 0.872 5.192 4.320 -0.000 0.000 0.290 123 A C -1.041 176.772 177.584 0.381 0.000 1.136 123 A CA -0.799 51.343 52.037 0.175 0.000 0.681 123 A CB 1.136 20.236 19.000 0.166 0.000 1.282 123 A HN 0.703 nan 8.150 nan 0.000 0.421 124 R N 0.880 121.636 120.500 0.426 0.000 2.474 124 R HA 0.546 4.886 4.340 -0.000 0.000 0.295 124 R C -0.271 176.180 176.300 0.252 0.000 0.980 124 R CA -0.107 56.219 56.100 0.377 0.000 0.934 124 R CB 1.405 31.885 30.300 0.300 0.000 1.101 124 R HN 0.938 nan 8.270 nan 0.000 0.469 125 T N -1.751 112.950 114.554 0.245 0.000 2.869 125 T HA 0.178 4.528 4.350 -0.000 0.000 0.295 125 T C 1.039 175.812 174.700 0.121 0.000 0.987 125 T CA -0.503 61.708 62.100 0.186 0.000 1.109 125 T CB 1.066 70.082 68.868 0.247 0.000 0.932 125 T HN 0.671 nan 8.240 nan 0.000 0.518 126 T N -1.542 113.066 114.554 0.091 0.000 3.145 126 T HA 0.410 4.760 4.350 -0.000 0.000 0.281 126 T C 0.490 175.218 174.700 0.046 0.000 1.003 126 T CA -0.026 62.110 62.100 0.060 0.000 0.901 126 T CB -0.323 68.577 68.868 0.054 0.000 1.112 126 T HN 0.948 nan 8.240 nan 0.000 0.535 127 S N 0.268 116.002 115.700 0.056 0.000 2.685 127 S HA 0.852 5.322 4.470 -0.000 0.000 0.282 127 S C -0.098 174.537 174.600 0.058 0.000 1.159 127 S CA -0.655 57.572 58.200 0.045 0.000 0.833 127 S CB 1.176 64.399 63.200 0.039 0.000 1.151 127 S HN 0.637 nan 8.310 nan 0.000 0.485 128 A N 0.636 123.486 122.820 0.049 0.000 2.429 128 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 128 A C 0.122 177.745 177.584 0.065 0.000 1.088 128 A CA -0.436 51.640 52.037 0.064 0.000 0.784 128 A CB -0.514 18.515 19.000 0.050 0.000 1.038 128 A HN 0.805 nan 8.150 nan 0.000 0.501 129 L N 0.468 121.733 121.223 0.070 0.000 2.399 129 L HA 0.375 4.715 4.340 -0.000 0.000 0.266 129 L C 0.070 176.927 176.870 -0.022 0.000 1.114 129 L CA -0.429 54.407 54.840 -0.007 0.000 0.804 129 L CB 0.680 42.665 42.059 -0.124 0.000 1.146 129 L HN 0.588 nan 8.230 nan 0.000 0.451 130 Q N 2.907 122.677 119.800 -0.050 0.000 2.771 130 Q HA 0.380 4.720 4.340 -0.000 0.000 0.247 130 Q C -0.842 175.106 176.000 -0.088 0.000 0.986 130 Q CA -0.637 55.139 55.803 -0.045 0.000 0.713 130 Q CB 1.666 30.389 28.738 -0.026 0.000 1.241 130 Q HN 0.443 nan 8.270 nan 0.000 0.488 131 I N 1.919 122.424 120.570 -0.108 0.000 2.752 131 I HA -0.087 4.083 4.170 -0.000 0.000 0.287 131 I C 0.949 176.994 176.117 -0.119 0.000 1.188 131 I CA 0.394 61.610 61.300 -0.140 0.000 1.427 131 I CB 0.227 38.157 38.000 -0.117 0.000 1.365 131 I HN 0.232 nan 8.210 nan 0.000 0.585 132 N N 5.185 123.784 118.700 -0.169 0.000 2.462 132 N HA 0.097 4.837 4.740 -0.000 0.000 0.242 132 N C 0.127 175.545 175.510 -0.153 0.000 1.010 132 N CA -0.249 52.681 53.050 -0.200 0.000 0.939 132 N CB 0.613 38.870 38.487 -0.384 0.000 1.127 132 N HN 0.401 nan 8.380 nan 0.000 0.509 133 D N 1.426 121.768 120.400 -0.097 0.000 2.348 133 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 133 D C 0.448 176.709 176.300 -0.065 0.000 0.970 133 D CA 0.735 54.695 54.000 -0.067 0.000 0.889 133 D CB 0.316 41.093 40.800 -0.039 0.000 0.912 133 D HN 0.570 nan 8.370 nan 0.000 0.524 134 D N 0.511 120.866 120.400 -0.075 0.000 2.312 134 D HA -0.083 4.557 4.640 -0.000 0.000 0.211 134 D C 1.580 177.854 176.300 -0.044 0.000 0.964 134 D CA 0.704 54.679 54.000 -0.042 0.000 0.877 134 D CB 0.302 41.096 40.800 -0.011 0.000 0.924 134 D HN 0.316 nan 8.370 nan 0.000 0.515 135 E N -0.279 119.864 120.200 -0.095 0.000 2.391 135 E HA 0.128 4.478 4.350 -0.000 0.000 0.206 135 E C 0.199 176.750 176.600 -0.082 0.000 0.851 135 E CA 0.226 56.582 56.400 -0.074 0.000 1.059 135 E CB 1.699 31.326 29.700 -0.122 0.000 1.065 135 E HN -0.011 nan 8.360 nan 0.000 0.512 136 V N 3.271 123.122 119.914 -0.106 0.000 2.531 136 V HA 0.198 4.318 4.120 -0.000 0.000 0.301 136 V C 0.753 176.787 176.094 -0.101 0.000 1.034 136 V CA -0.258 61.972 62.300 -0.115 0.000 0.865 136 V CB 1.668 33.416 31.823 -0.125 0.000 0.995 136 V HN 0.194 nan 8.190 nan 0.000 0.424 137 M N 0.746 120.262 119.600 -0.140 0.000 2.414 137 M HA 0.527 5.007 4.480 -0.000 0.000 0.251 137 M C -0.132 176.094 176.300 -0.122 0.000 1.116 137 M CA 0.767 55.995 55.300 -0.120 0.000 1.056 137 M CB 0.675 33.192 32.600 -0.138 0.000 1.388 137 M HN 0.549 nan 8.290 nan 0.000 0.487 138 D N 0.133 120.433 120.400 -0.167 0.000 2.683 138 D HA 0.397 5.037 4.640 -0.000 0.000 0.246 138 D C -1.965 174.318 176.300 -0.029 0.000 1.238 138 D CA -0.247 53.679 54.000 -0.123 0.000 0.759 138 D CB 1.668 42.342 40.800 -0.210 0.000 1.349 138 D HN 0.290 nan 8.370 nan 0.000 0.426 139 Y N -0.367 119.943 120.300 0.017 0.000 2.670 139 Y HA 0.774 5.325 4.550 0.000 0.000 0.334 139 Y C -1.738 174.239 175.900 0.128 0.000 1.185 139 Y CA -0.816 57.313 58.100 0.049 0.000 1.053 139 Y CB 1.221 39.589 38.460 -0.154 0.000 1.298 139 Y HN 0.209 nan 8.280 nan 0.000 0.459 140 Q N 0.797 120.663 119.800 0.110 0.000 2.353 140 Q HA 0.391 4.731 4.340 -0.000 0.000 0.275 140 Q C -2.421 173.551 176.000 -0.047 0.000 1.029 140 Q CA -0.801 54.988 55.803 -0.023 0.000 0.848 140 Q CB 1.906 30.612 28.738 -0.053 0.000 1.390 140 Q HN 0.796 nan 8.270 nan 0.000 0.401 141 W N 2.839 124.215 121.300 0.128 0.000 2.331 141 W HA 0.620 5.280 4.660 0.000 0.000 0.306 141 W C -0.450 176.093 176.519 0.040 0.000 1.162 141 W CA -0.238 57.163 57.345 0.092 0.000 1.232 141 W CB 1.007 30.532 29.460 0.108 0.000 1.235 141 W HN 0.473 nan 8.180 nan 0.000 0.479 142 C N 1.943 121.400 119.300 0.262 0.000 3.080 142 C HA 0.350 4.810 4.460 -0.000 0.000 0.307 142 C C -0.470 174.606 174.990 0.143 0.000 1.311 142 C CA -1.087 58.014 59.018 0.138 0.000 1.533 142 C CB 1.694 29.462 27.740 0.046 0.000 1.970 142 C HN 0.441 nan 8.230 nan 0.000 0.467 143 D N 1.383 121.839 120.400 0.094 0.000 2.351 143 D HA 0.195 4.835 4.640 -0.000 0.000 0.251 143 D C 0.870 177.206 176.300 0.060 0.000 1.137 143 D CA -0.266 53.785 54.000 0.086 0.000 0.879 143 D CB 0.822 41.652 40.800 0.049 0.000 1.181 143 D HN 0.469 nan 8.370 nan 0.000 0.448 144 L N 3.758 125.047 121.223 0.110 0.000 2.043 144 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 144 L C 2.002 178.840 176.870 -0.052 0.000 1.075 144 L CA 2.083 56.977 54.840 0.090 0.000 0.752 144 L CB -0.618 41.555 42.059 0.190 0.000 0.891 144 L HN 0.499 nan 8.230 nan 0.000 0.432 145 A N -0.788 121.969 122.820 -0.105 0.000 1.908 145 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 145 A C 2.014 179.311 177.584 -0.477 0.000 1.181 145 A CA 2.047 53.900 52.037 -0.307 0.000 0.627 145 A CB -0.882 17.978 19.000 -0.234 0.000 0.818 145 A HN 0.562 nan 8.150 nan 0.000 0.445 146 D N -0.296 119.982 120.400 -0.203 0.000 2.097 146 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 146 D C 2.108 178.343 176.300 -0.109 0.000 0.989 146 D CA 1.517 55.459 54.000 -0.097 0.000 0.827 146 D CB -0.597 40.194 40.800 -0.016 0.000 0.966 146 D HN 0.217 nan 8.370 nan 0.000 0.456 147 V N 1.248 121.094 119.914 -0.113 0.000 2.332 147 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 147 V C 2.630 178.595 176.094 -0.215 0.000 1.055 147 V CA 1.179 63.390 62.300 -0.150 0.000 1.038 147 V CB -0.469 31.299 31.823 -0.092 0.000 0.651 147 V HN 0.199 nan 8.190 nan 0.000 0.450 148 L N -0.969 120.135 121.223 -0.198 0.000 2.141 148 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 148 L C 2.440 179.240 176.870 -0.116 0.000 1.094 148 L CA 1.608 56.334 54.840 -0.190 0.000 0.763 148 L CB -0.770 41.178 42.059 -0.186 0.000 0.908 148 L HN 0.452 nan 8.230 nan 0.000 0.437 149 H N -0.845 118.169 119.070 -0.092 0.000 2.389 149 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 149 H C 2.320 177.593 175.328 -0.091 0.000 1.081 149 H CA 0.656 56.659 56.048 -0.076 0.000 1.345 149 H CB -0.041 29.692 29.762 -0.049 0.000 1.393 149 H HN 0.372 nan 8.280 nan 0.000 0.520 150 G N 0.787 109.591 108.800 0.008 0.000 2.402 150 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 150 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 150 G C 1.638 176.495 174.900 -0.072 0.000 1.162 150 G CA 0.706 45.804 45.100 -0.004 0.000 0.777 150 G HN 0.283 nan 8.290 nan 0.000 0.539 151 I N 0.896 121.263 120.570 -0.339 0.000 2.264 151 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 151 I C 2.393 178.419 176.117 -0.152 0.000 1.111 151 I CA 1.581 62.645 61.300 -0.393 0.000 1.382 151 I CB -0.168 37.540 38.000 -0.486 0.000 1.060 151 I HN 0.143 nan 8.210 nan 0.000 0.418 152 D N 0.751 121.096 120.400 -0.092 0.000 2.149 152 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 152 D C 2.106 178.389 176.300 -0.028 0.000 0.972 152 D CA 1.370 55.347 54.000 -0.038 0.000 0.835 152 D CB 0.170 40.971 40.800 0.001 0.000 0.966 152 D HN 0.289 nan 8.370 nan 0.000 0.476 153 A N -0.716 122.082 122.820 -0.035 0.000 1.874 153 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 153 A C 1.417 178.944 177.584 -0.094 0.000 1.189 153 A CA 1.613 53.631 52.037 -0.032 0.000 0.615 153 A CB -0.256 18.731 19.000 -0.022 0.000 0.830 153 A HN 0.342 nan 8.150 nan 0.000 0.443 154 T N -3.643 110.763 114.554 -0.246 0.000 3.542 154 T HA 0.417 4.767 4.350 -0.000 0.000 0.276 154 T C -2.131 172.113 174.700 -0.761 0.000 1.412 154 T CA -1.107 60.515 62.100 -0.797 0.000 1.664 154 T CB 1.376 69.583 68.868 -1.102 0.000 0.863 154 T HN 0.148 nan 8.240 nan 0.000 0.661 155 P HA -0.071 nan 4.420 nan 0.000 0.220 155 P C 1.685 178.983 177.300 -0.003 0.000 1.148 155 P CA 0.819 63.881 63.100 -0.063 0.000 0.803 155 P CB -0.233 31.470 31.700 0.005 0.000 0.782 156 W N -0.155 121.221 121.300 0.127 0.000 2.611 156 W HA 0.238 4.898 4.660 -0.001 0.000 0.251 156 W C 1.211 177.735 176.519 0.009 0.000 1.265 156 W CA 0.454 57.843 57.345 0.073 0.000 1.295 156 W CB -1.566 27.924 29.460 0.051 0.000 1.129 156 W HN -0.053 nan 8.180 nan 0.000 0.630 157 A N -0.182 122.489 122.820 -0.248 0.000 2.251 157 A HA 0.317 4.637 4.320 -0.000 0.000 0.209 157 A C -0.055 177.150 177.584 -0.632 0.000 1.187 157 A CA 0.184 51.965 52.037 -0.427 0.000 0.823 157 A CB -0.530 17.906 19.000 -0.939 0.000 0.846 157 A HN 0.143 nan 8.150 nan 0.000 0.486 158 F N -0.973 118.931 119.950 -0.076 0.000 2.611 158 F HA 0.467 4.995 4.527 0.001 0.000 0.324 158 F C 0.909 176.567 175.800 -0.237 0.000 1.061 158 F CA -0.721 57.202 58.000 -0.129 0.000 0.954 158 F CB 1.263 40.149 39.000 -0.189 0.000 1.301 158 F HN -0.015 nan 8.300 nan 0.000 0.482 159 S N 1.000 116.524 115.700 -0.295 0.000 2.568 159 S HA 0.164 4.634 4.470 -0.000 0.000 0.282 159 S C -2.095 172.110 174.600 -0.658 0.000 1.338 159 S CA -0.810 56.901 58.200 -0.816 0.000 1.045 159 S CB 1.017 63.070 63.200 -1.912 0.000 0.873 159 S HN 0.379 nan 8.310 nan 0.000 0.516 160 P HA -0.040 nan 4.420 nan 0.000 0.218 160 P C 1.235 178.402 177.300 -0.221 0.000 1.149 160 P CA 1.307 64.295 63.100 -0.187 0.000 0.817 160 P CB -0.167 31.558 31.700 0.041 0.000 0.785 161 W N -1.054 120.025 121.300 -0.368 0.000 2.409 161 W HA 0.031 4.690 4.660 -0.000 0.000 0.299 161 W C 2.165 178.515 176.519 -0.281 0.000 1.203 161 W CA 0.618 57.689 57.345 -0.458 0.000 1.298 161 W CB -1.664 27.378 29.460 -0.696 0.000 1.127 161 W HN -0.192 nan 8.180 nan 0.000 0.528 162 M N 1.126 120.348 119.600 -0.629 0.000 2.082 162 M HA -0.226 4.253 4.480 -0.000 0.000 0.258 162 M C 1.768 178.041 176.300 -0.045 0.000 1.069 162 M CA 2.425 57.568 55.300 -0.262 0.000 1.102 162 M CB -0.445 31.879 32.600 -0.460 0.000 1.336 162 M HN 0.042 nan 8.290 nan 0.000 0.404 163 V N 0.809 120.637 119.914 -0.144 0.000 2.358 163 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 163 V C 2.376 178.454 176.094 -0.025 0.000 1.047 163 V CA 2.063 64.314 62.300 -0.081 0.000 1.035 163 V CB -0.640 31.145 31.823 -0.063 0.000 0.658 163 V HN 0.564 nan 8.190 nan 0.000 0.452 164 M N -0.672 118.928 119.600 0.002 0.000 2.149 164 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 164 M C 2.302 178.610 176.300 0.012 0.000 1.064 164 M CA 1.920 57.267 55.300 0.078 0.000 1.102 164 M CB -0.435 32.314 32.600 0.248 0.000 1.369 164 M HN 0.371 nan 8.290 nan 0.000 0.408 165 Q N -0.141 119.584 119.800 -0.125 0.000 2.083 165 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 165 Q C 2.267 178.182 176.000 -0.142 0.000 0.969 165 Q CA 1.385 57.115 55.803 -0.122 0.000 0.838 165 Q CB -0.245 28.439 28.738 -0.089 0.000 0.900 165 Q HN 0.579 nan 8.270 nan 0.000 0.436 166 A N 1.028 123.774 122.820 -0.123 0.000 2.015 166 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 166 A C 2.100 179.577 177.584 -0.178 0.000 1.163 166 A CA 1.654 53.550 52.037 -0.236 0.000 0.646 166 A CB -0.560 18.371 19.000 -0.115 0.000 0.806 166 A HN 0.466 nan 8.150 nan 0.000 0.448 167 T N -2.264 112.227 114.554 -0.105 0.000 3.086 167 T HA 0.088 4.438 4.350 -0.000 0.000 0.250 167 T C 0.523 175.162 174.700 -0.102 0.000 1.074 167 T CA -0.131 61.916 62.100 -0.088 0.000 0.988 167 T CB -0.519 68.325 68.868 -0.040 0.000 0.988 167 T HN 0.408 nan 8.240 nan 0.000 0.530 168 N N 1.850 120.459 118.700 -0.151 0.000 2.452 168 N HA 0.080 4.820 4.740 -0.000 0.000 0.266 168 N C 1.240 176.589 175.510 -0.269 0.000 1.175 168 N CA -0.223 52.671 53.050 -0.259 0.000 0.945 168 N CB 0.821 38.957 38.487 -0.584 0.000 1.063 168 N HN 0.249 nan 8.380 nan 0.000 0.472 169 R N 3.102 123.477 120.500 -0.209 0.000 2.094 169 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 169 R C 0.876 177.061 176.300 -0.191 0.000 1.137 169 R CA 2.081 58.081 56.100 -0.167 0.000 0.943 169 R CB 0.148 30.374 30.300 -0.123 0.000 0.850 169 R HN 0.638 nan 8.270 nan 0.000 0.433 170 E N -0.112 119.949 120.200 -0.232 0.000 2.072 170 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 170 E C 1.824 178.284 176.600 -0.233 0.000 0.982 170 E CA 1.313 57.588 56.400 -0.209 0.000 0.803 170 E CB -0.256 29.320 29.700 -0.207 0.000 0.755 170 E HN 0.437 nan 8.360 nan 0.000 0.453 171 A N 1.004 123.622 122.820 -0.336 0.000 1.902 171 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 171 A C 2.156 179.563 177.584 -0.295 0.000 1.181 171 A CA 1.785 53.639 52.037 -0.306 0.000 0.623 171 A CB -0.477 18.317 19.000 -0.343 0.000 0.818 171 A HN 0.118 nan 8.150 nan 0.000 0.443 172 R N -0.172 120.159 120.500 -0.282 0.000 2.096 172 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 172 R C 2.043 178.237 176.300 -0.178 0.000 1.127 172 R CA 1.749 57.700 56.100 -0.248 0.000 0.968 172 R CB -0.205 29.972 30.300 -0.205 0.000 0.861 172 R HN 0.527 nan 8.270 nan 0.000 0.440 173 K N -0.439 119.871 120.400 -0.149 0.000 2.147 173 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 173 K C 2.194 178.740 176.600 -0.091 0.000 1.049 173 K CA 1.404 57.626 56.287 -0.108 0.000 0.936 173 K CB 0.022 32.465 32.500 -0.094 0.000 0.722 173 K HN 0.052 nan 8.250 nan 0.000 0.446 174 R N 0.671 121.114 120.500 -0.096 0.000 2.090 174 R HA 0.028 4.368 4.340 -0.000 0.000 0.228 174 R C 2.137 178.427 176.300 -0.017 0.000 1.110 174 R CA 0.782 56.866 56.100 -0.026 0.000 0.973 174 R CB -0.288 30.000 30.300 -0.020 0.000 0.869 174 R HN 0.091 nan 8.270 nan 0.000 0.440 175 L N -0.078 121.066 121.223 -0.131 0.000 2.042 175 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 175 L C 2.146 178.947 176.870 -0.116 0.000 1.076 175 L CA 1.456 56.230 54.840 -0.109 0.000 0.749 175 L CB -0.574 41.393 42.059 -0.153 0.000 0.893 175 L HN 0.186 nan 8.230 nan 0.000 0.432 176 S N 0.127 115.775 115.700 -0.087 0.000 2.370 176 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 176 S C 2.164 176.702 174.600 -0.102 0.000 1.033 176 S CA 1.328 59.482 58.200 -0.076 0.000 1.011 176 S CB -0.390 62.766 63.200 -0.073 0.000 0.852 176 S HN 0.525 nan 8.310 nan 0.000 0.457 177 A N 0.270 123.032 122.820 -0.096 0.000 2.067 177 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 177 A C 1.576 179.001 177.584 -0.264 0.000 1.158 177 A CA 0.892 52.841 52.037 -0.146 0.000 0.661 177 A CB -0.659 18.263 19.000 -0.130 0.000 0.801 177 A HN 0.474 nan 8.150 nan 0.000 0.452 178 F N 0.505 120.168 119.950 -0.478 0.000 2.811 178 F HA -0.008 4.519 4.527 0.000 0.000 0.301 178 F C 2.432 177.884 175.800 -0.580 0.000 1.151 178 F CA 1.374 58.955 58.000 -0.698 0.000 1.412 178 F CB -0.064 38.096 39.000 -1.400 0.000 1.113 178 F HN 0.332 nan 8.300 nan 0.000 0.579 179 T N -2.895 111.529 114.554 -0.215 0.000 3.129 179 T HA -0.043 4.307 4.350 -0.000 0.000 0.251 179 T C 0.913 175.603 174.700 -0.018 0.000 1.117 179 T CA -0.191 61.906 62.100 -0.005 0.000 1.034 179 T CB -0.252 68.647 68.868 0.051 0.000 0.968 179 T HN 0.272 nan 8.240 nan 0.000 0.526 180 Q N 1.159 120.905 119.800 -0.090 0.000 2.364 180 Q HA 0.246 4.586 4.340 -0.000 0.000 0.267 180 Q C -0.399 175.571 176.000 -0.051 0.000 0.999 180 Q CA -0.455 55.302 55.803 -0.076 0.000 0.886 180 Q CB 0.588 29.256 28.738 -0.116 0.000 1.243 180 Q HN 0.563 nan 8.270 nan 0.000 0.415 181 L N 3.729 124.933 121.223 -0.032 0.000 2.410 181 L HA 0.214 4.554 4.340 -0.000 0.000 0.273 181 L C -0.745 176.102 176.870 -0.039 0.000 1.152 181 L CA 0.480 55.306 54.840 -0.024 0.000 0.855 181 L CB 0.427 42.475 42.059 -0.020 0.000 1.129 181 L HN 0.615 nan 8.230 nan 0.000 0.463 182 K N 4.480 124.861 120.400 -0.032 0.000 2.471 182 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 182 K C -1.178 175.408 176.600 -0.024 0.000 0.938 182 K CA -0.540 55.724 56.287 -0.037 0.000 0.796 182 K CB 1.336 33.807 32.500 -0.048 0.000 1.161 182 K HN 0.575 nan 8.250 nan 0.000 0.425 183 L N 0.000 121.208 121.223 -0.024 0.000 2.949 183 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 183 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 183 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502