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 1jt6_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.521 175.510 0.019 0.000 1.280 2 N CA 0.000 53.061 53.050 0.019 0.000 0.885 2 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 L N 3.473 124.714 121.223 0.030 0.000 2.056 3 L HA 0.114 4.453 4.340 -0.000 0.000 0.207 3 L C 2.404 179.283 176.870 0.015 0.000 1.078 3 L CA 1.946 56.810 54.840 0.041 0.000 0.749 3 L CB -0.818 41.287 42.059 0.076 0.000 0.901 3 L HN 0.230 nan 8.230 nan 0.000 0.433 4 K N -0.632 119.724 120.400 -0.074 0.000 2.074 4 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 4 K C 1.560 178.159 176.600 -0.001 0.000 1.048 4 K CA 1.946 58.112 56.287 -0.202 0.000 0.926 4 K CB -0.159 32.034 32.500 -0.512 0.000 0.713 4 K HN 0.395 nan 8.250 nan 0.000 0.444 5 D N 0.361 120.760 120.400 -0.001 0.000 2.224 5 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 5 D C 1.792 178.103 176.300 0.020 0.000 0.965 5 D CA 0.927 54.939 54.000 0.020 0.000 0.852 5 D CB 0.048 40.858 40.800 0.016 0.000 0.947 5 D HN 0.173 nan 8.370 nan 0.000 0.494 6 K N 1.137 121.549 120.400 0.020 0.000 2.103 6 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 6 K C 1.990 178.599 176.600 0.015 0.000 1.052 6 K CA 0.620 56.917 56.287 0.017 0.000 0.945 6 K CB -0.338 32.174 32.500 0.021 0.000 0.722 6 K HN 0.067 nan 8.250 nan 0.000 0.443 7 I N 0.476 121.069 120.570 0.037 0.000 2.226 7 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 7 I C 2.045 178.150 176.117 -0.021 0.000 1.100 7 I CA 1.054 62.377 61.300 0.039 0.000 1.374 7 I CB -0.203 37.884 38.000 0.145 0.000 1.057 7 I HN 0.125 nan 8.210 nan 0.000 0.413 8 L N 0.268 121.483 121.223 -0.013 0.000 2.027 8 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 8 L C 2.715 179.560 176.870 -0.041 0.000 1.074 8 L CA 1.651 56.453 54.840 -0.062 0.000 0.745 8 L CB -1.166 40.881 42.059 -0.021 0.000 0.898 8 L HN 0.301 nan 8.230 nan 0.000 0.433 9 G N -0.416 108.372 108.800 -0.019 0.000 2.446 9 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.217 9 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.217 9 G C 1.573 176.453 174.900 -0.032 0.000 1.168 9 G CA 1.019 46.110 45.100 -0.015 0.000 0.771 9 G HN 0.194 nan 8.290 nan 0.000 0.551 10 V N 1.540 121.428 119.914 -0.043 0.000 2.358 10 V HA -0.095 4.024 4.120 -0.000 0.000 0.246 10 V C 3.321 179.338 176.094 -0.129 0.000 1.047 10 V CA 1.946 64.205 62.300 -0.068 0.000 1.035 10 V CB -0.884 30.904 31.823 -0.058 0.000 0.658 10 V HN 0.480 nan 8.190 nan 0.000 0.452 11 A N 0.142 122.869 122.820 -0.155 0.000 1.902 11 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 11 A C 2.332 179.762 177.584 -0.257 0.000 1.181 11 A CA 2.277 54.125 52.037 -0.315 0.000 0.623 11 A CB -0.517 18.353 19.000 -0.216 0.000 0.818 11 A HN 0.566 nan 8.150 nan 0.000 0.443 12 K N -0.492 119.897 120.400 -0.019 0.000 2.009 12 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 12 K C 1.835 178.459 176.600 0.040 0.000 1.049 12 K CA 1.775 58.117 56.287 0.093 0.000 0.929 12 K CB -0.192 32.326 32.500 0.030 0.000 0.714 12 K HN 0.337 nan 8.250 nan 0.000 0.440 13 E N 0.912 121.097 120.200 -0.026 0.000 2.118 13 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 13 E C 2.149 178.715 176.600 -0.057 0.000 0.992 13 E CA 1.042 57.423 56.400 -0.031 0.000 0.804 13 E CB -0.222 29.456 29.700 -0.036 0.000 0.741 13 E HN 0.407 nan 8.360 nan 0.000 0.458 14 L N -0.511 120.624 121.223 -0.147 0.000 2.027 14 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 14 L C 2.481 179.264 176.870 -0.145 0.000 1.074 14 L CA 1.037 55.758 54.840 -0.199 0.000 0.745 14 L CB -0.474 41.379 42.059 -0.344 0.000 0.898 14 L HN 0.078 nan 8.230 nan 0.000 0.433 15 F N -0.008 119.953 119.950 0.018 0.000 2.126 15 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 15 F C 2.393 178.215 175.800 0.037 0.000 1.096 15 F CA 1.096 59.132 58.000 0.060 0.000 1.255 15 F CB -0.281 38.836 39.000 0.195 0.000 0.997 15 F HN -0.013 nan 8.300 nan 0.000 0.479 16 I N 0.155 120.826 120.570 0.169 0.000 2.142 16 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 16 I C 2.460 178.602 176.117 0.042 0.000 1.078 16 I CA 1.536 62.879 61.300 0.071 0.000 1.343 16 I CB -0.444 37.565 38.000 0.016 0.000 1.046 16 I HN 0.047 nan 8.210 nan 0.000 0.405 17 K N 0.815 121.227 120.400 0.020 0.000 2.097 17 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 17 K C 1.325 177.932 176.600 0.012 0.000 1.050 17 K CA 1.520 57.811 56.287 0.007 0.000 0.938 17 K CB 0.142 32.635 32.500 -0.011 0.000 0.718 17 K HN 0.319 nan 8.250 nan 0.000 0.442 18 N N -0.305 118.406 118.700 0.018 0.000 2.171 18 N HA 0.128 4.868 4.740 -0.000 0.000 0.212 18 N C -0.055 175.486 175.510 0.053 0.000 1.184 18 N CA 0.723 53.784 53.050 0.018 0.000 0.888 18 N CB 1.412 39.892 38.487 -0.011 0.000 1.038 18 N HN 0.326 nan 8.380 nan 0.000 0.517 19 G N 1.162 110.025 108.800 0.105 0.000 2.758 19 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.686 19 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.686 19 G C 0.217 175.256 174.900 0.232 0.000 1.389 19 G CA -0.111 45.077 45.100 0.146 0.000 0.845 19 G HN 0.162 nan 8.290 nan 0.000 0.572 20 Y N 1.394 121.748 120.300 0.089 0.000 2.070 20 Y HA -0.176 4.373 4.550 -0.000 0.000 0.280 20 Y C 2.810 178.785 175.900 0.124 0.000 1.148 20 Y CA 2.788 60.907 58.100 0.032 0.000 1.125 20 Y CB -0.209 38.047 38.460 -0.340 0.000 0.975 20 Y HN 0.580 nan 8.280 nan 0.000 0.492 21 N N 0.246 118.953 118.700 0.011 0.000 2.166 21 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 21 N C 1.861 177.331 175.510 -0.066 0.000 1.019 21 N CA 1.433 54.459 53.050 -0.041 0.000 0.856 21 N CB -0.644 37.879 38.487 0.059 0.000 0.993 21 N HN 0.507 nan 8.380 nan 0.000 0.426 22 A N 0.400 123.204 122.820 -0.025 0.000 2.067 22 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 22 A C 1.019 178.573 177.584 -0.051 0.000 1.156 22 A CA 0.564 52.585 52.037 -0.027 0.000 0.683 22 A CB -0.399 18.596 19.000 -0.008 0.000 0.808 22 A HN 0.136 nan 8.150 nan 0.000 0.455 23 T N 2.029 116.543 114.554 -0.068 0.000 2.834 23 T HA 0.388 4.738 4.350 -0.000 0.000 0.298 23 T C 0.452 175.082 174.700 -0.117 0.000 0.966 23 T CA 0.602 62.628 62.100 -0.123 0.000 1.141 23 T CB 0.593 69.324 68.868 -0.229 0.000 0.905 23 T HN 0.528 nan 8.240 nan 0.000 0.535 24 T N -0.621 113.875 114.554 -0.098 0.000 2.929 24 T HA 0.355 4.704 4.350 -0.000 0.000 0.284 24 T C 1.667 176.334 174.700 -0.055 0.000 1.014 24 T CA -0.460 61.605 62.100 -0.058 0.000 1.051 24 T CB 1.490 70.337 68.868 -0.035 0.000 1.028 24 T HN 0.543 nan 8.240 nan 0.000 0.485 25 T N -0.288 114.260 114.554 -0.011 0.000 2.962 25 T HA 0.064 4.414 4.350 -0.000 0.000 0.270 25 T C 2.177 176.883 174.700 0.011 0.000 1.088 25 T CA 1.324 63.432 62.100 0.013 0.000 1.127 25 T CB -1.072 67.837 68.868 0.068 0.000 0.883 25 T HN 0.818 nan 8.240 nan 0.000 0.493 26 G N 1.033 109.835 108.800 0.004 0.000 2.418 26 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.217 26 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.217 26 G C 1.524 176.418 174.900 -0.011 0.000 1.158 26 G CA 0.699 45.802 45.100 0.005 0.000 0.771 26 G HN 0.633 nan 8.290 nan 0.000 0.545 27 E N 0.051 120.231 120.200 -0.034 0.000 2.072 27 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 27 E C 2.500 179.066 176.600 -0.058 0.000 0.985 27 E CA 0.619 56.989 56.400 -0.050 0.000 0.801 27 E CB -0.152 29.503 29.700 -0.076 0.000 0.750 27 E HN 0.481 nan 8.360 nan 0.000 0.452 28 I N 0.703 121.230 120.570 -0.073 0.000 2.361 28 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 28 I C 2.316 178.423 176.117 -0.016 0.000 1.133 28 I CA 0.633 61.889 61.300 -0.074 0.000 1.413 28 I CB -0.161 37.784 38.000 -0.092 0.000 1.073 28 I HN -0.010 nan 8.210 nan 0.000 0.424 29 V N 0.616 120.535 119.914 0.009 0.000 2.270 29 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 29 V C 2.602 178.710 176.094 0.023 0.000 1.043 29 V CA 1.659 63.980 62.300 0.036 0.000 1.014 29 V CB -0.554 31.298 31.823 0.048 0.000 0.645 29 V HN 0.312 nan 8.190 nan 0.000 0.447 30 K N 0.129 120.534 120.400 0.008 0.000 2.025 30 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 30 K C 2.008 178.608 176.600 -0.001 0.000 1.049 30 K CA 1.479 57.769 56.287 0.005 0.000 0.933 30 K CB -0.680 31.819 32.500 -0.001 0.000 0.714 30 K HN 0.397 nan 8.250 nan 0.000 0.438 31 L N 1.199 122.413 121.223 -0.014 0.000 2.353 31 L HA -0.124 4.216 4.340 -0.000 0.000 0.220 31 L C 1.819 178.683 176.870 -0.010 0.000 1.133 31 L CA 1.335 56.164 54.840 -0.019 0.000 0.798 31 L CB -0.308 41.729 42.059 -0.037 0.000 0.922 31 L HN 0.149 nan 8.230 nan 0.000 0.445 32 S N -2.189 113.511 115.700 -0.000 0.000 2.540 32 S HA 0.089 4.559 4.470 -0.000 0.000 0.218 32 S C 0.537 175.151 174.600 0.024 0.000 0.977 32 S CA -0.439 57.767 58.200 0.011 0.000 0.918 32 S CB 0.105 63.317 63.200 0.020 0.000 0.806 32 S HN 0.399 nan 8.310 nan 0.000 0.496 33 E N 0.455 120.667 120.200 0.021 0.000 2.320 33 E HA -0.171 4.178 4.350 -0.000 0.000 0.234 33 E C 0.020 176.643 176.600 0.038 0.000 1.183 33 E CA 0.617 57.032 56.400 0.025 0.000 0.713 33 E CB -1.765 27.947 29.700 0.020 0.000 1.226 33 E HN 0.531 nan 8.360 nan 0.000 0.382 34 S N -0.875 114.855 115.700 0.050 0.000 3.565 34 S HA 0.757 5.226 4.470 -0.000 0.000 0.242 34 S C -0.597 174.044 174.600 0.069 0.000 1.023 34 S CA 0.259 58.501 58.200 0.071 0.000 1.300 34 S CB 1.524 64.787 63.200 0.104 0.000 1.198 34 S HN 0.410 nan 8.310 nan 0.000 0.697 35 S N -0.493 115.262 115.700 0.092 0.000 2.570 35 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 35 S C -0.101 174.567 174.600 0.113 0.000 1.149 35 S CA -0.844 57.406 58.200 0.083 0.000 0.837 35 S CB 1.389 64.628 63.200 0.065 0.000 1.124 35 S HN 0.614 nan 8.310 nan 0.000 0.465 36 K N 0.780 121.239 120.400 0.099 0.000 2.063 36 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 36 K C 2.163 178.867 176.600 0.174 0.000 1.048 36 K CA 1.717 58.080 56.287 0.127 0.000 0.928 36 K CB -0.835 31.718 32.500 0.089 0.000 0.713 36 K HN 0.762 nan 8.250 nan 0.000 0.442 37 G N 1.277 110.158 108.800 0.134 0.000 2.446 37 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 37 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 37 G C 1.266 176.290 174.900 0.207 0.000 1.168 37 G CA 1.015 46.208 45.100 0.155 0.000 0.771 37 G HN 0.389 nan 8.290 nan 0.000 0.551 38 N N -0.221 118.582 118.700 0.171 0.000 2.216 38 N HA 0.015 4.754 4.740 -0.000 0.000 0.183 38 N C 2.285 177.986 175.510 0.319 0.000 1.017 38 N CA 0.543 53.717 53.050 0.206 0.000 0.861 38 N CB -0.054 38.550 38.487 0.197 0.000 0.986 38 N HN 0.339 nan 8.380 nan 0.000 0.428 39 L N 0.188 121.596 121.223 0.308 0.000 2.056 39 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 39 L C 2.326 179.390 176.870 0.323 0.000 1.078 39 L CA 1.203 56.267 54.840 0.374 0.000 0.749 39 L CB -0.498 41.744 42.059 0.305 0.000 0.901 39 L HN 0.236 nan 8.230 nan 0.000 0.433 40 Y N -0.810 119.605 120.300 0.193 0.000 2.128 40 Y HA -0.377 4.173 4.550 -0.000 0.000 0.284 40 Y C 2.440 178.398 175.900 0.097 0.000 1.154 40 Y CA 2.109 60.296 58.100 0.144 0.000 1.149 40 Y CB -0.707 37.819 38.460 0.110 0.000 0.976 40 Y HN 0.370 nan 8.280 nan 0.000 0.505 41 Y N -0.011 120.233 120.300 -0.093 0.000 2.165 41 Y HA -0.300 4.249 4.550 -0.000 0.000 0.286 41 Y C 2.442 178.090 175.900 -0.421 0.000 1.155 41 Y CA 2.476 60.418 58.100 -0.262 0.000 1.164 41 Y CB -0.725 37.586 38.460 -0.249 0.000 0.978 41 Y HN 0.255 nan 8.280 nan 0.000 0.513 42 H N -2.032 116.722 119.070 -0.527 0.000 2.448 42 H HA 0.058 4.614 4.556 -0.000 0.000 0.292 42 H C 1.117 175.787 175.328 -1.097 0.000 1.035 42 H CA 1.686 57.126 56.048 -1.015 0.000 1.349 42 H CB -0.082 28.891 29.762 -1.315 0.000 1.425 42 H HN 0.464 nan 8.280 nan 0.000 0.539 43 F N -0.591 119.321 119.950 -0.063 0.000 2.834 43 F HA 0.156 4.683 4.527 -0.000 0.000 0.332 43 F C 1.108 176.824 175.800 -0.141 0.000 1.056 43 F CA -0.254 57.703 58.000 -0.072 0.000 1.178 43 F CB 0.822 39.835 39.000 0.022 0.000 1.037 43 F HN -0.184 nan 8.300 nan 0.000 0.580 44 K N -0.062 120.240 120.400 -0.164 0.000 8.070 44 K HA -0.211 4.109 4.320 -0.000 0.000 0.487 44 K C 0.485 177.132 176.600 0.080 0.000 0.363 44 K CA 2.164 58.280 56.287 -0.286 0.000 1.957 44 K CB -1.774 30.602 32.500 -0.206 0.000 0.676 44 K HN 0.486 nan 8.250 nan 0.000 0.908 45 T N -3.498 111.140 114.554 0.141 0.000 2.841 45 T HA 0.578 4.928 4.350 -0.000 0.000 0.296 45 T C 0.750 175.564 174.700 0.191 0.000 1.166 45 T CA -0.337 61.870 62.100 0.178 0.000 1.007 45 T CB 2.370 71.328 68.868 0.149 0.000 1.253 45 T HN 0.167 nan 8.240 nan 0.000 0.511 46 K N 0.369 120.893 120.400 0.206 0.000 2.009 46 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 46 K C 1.866 178.646 176.600 0.301 0.000 1.049 46 K CA 2.286 58.722 56.287 0.248 0.000 0.929 46 K CB -0.297 32.343 32.500 0.232 0.000 0.714 46 K HN 0.741 nan 8.250 nan 0.000 0.440 47 E N 0.195 120.562 120.200 0.277 0.000 2.118 47 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 47 E C 1.751 178.419 176.600 0.114 0.000 0.992 47 E CA 1.711 58.233 56.400 0.202 0.000 0.804 47 E CB -0.222 29.378 29.700 -0.166 0.000 0.741 47 E HN 0.353 nan 8.360 nan 0.000 0.458 48 N N 0.006 118.766 118.700 0.101 0.000 2.188 48 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 48 N C 1.596 177.136 175.510 0.051 0.000 1.018 48 N CA 0.495 53.598 53.050 0.088 0.000 0.858 48 N CB -0.022 38.539 38.487 0.123 0.000 0.989 48 N HN 0.087 nan 8.380 nan 0.000 0.426 49 L N -0.499 120.728 121.223 0.007 0.000 1.989 49 L HA -0.196 4.143 4.340 -0.000 0.000 0.211 49 L C 1.909 178.669 176.870 -0.185 0.000 1.071 49 L CA 1.489 56.145 54.840 -0.306 0.000 0.749 49 L CB -0.382 41.544 42.059 -0.223 0.000 0.890 49 L HN 0.234 nan 8.230 nan 0.000 0.431 50 F N 0.301 120.114 119.950 -0.228 0.000 2.126 50 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 50 F C 2.267 177.784 175.800 -0.471 0.000 1.096 50 F CA 1.624 59.351 58.000 -0.456 0.000 1.255 50 F CB -0.100 38.426 39.000 -0.790 0.000 0.997 50 F HN -0.004 nan 8.300 nan 0.000 0.479 51 L N -0.020 121.014 121.223 -0.316 0.000 2.079 51 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 51 L C 2.396 179.140 176.870 -0.209 0.000 1.081 51 L CA 1.624 56.308 54.840 -0.261 0.000 0.752 51 L CB -0.658 41.359 42.059 -0.069 0.000 0.896 51 L HN 0.168 nan 8.230 nan 0.000 0.433 52 E N 0.856 120.967 120.200 -0.148 0.000 2.106 52 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 52 E C 2.038 178.554 176.600 -0.139 0.000 0.984 52 E CA 1.282 57.641 56.400 -0.068 0.000 0.806 52 E CB -0.180 29.557 29.700 0.062 0.000 0.750 52 E HN 0.423 nan 8.360 nan 0.000 0.458 53 I N -0.124 120.291 120.570 -0.259 0.000 2.226 53 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 53 I C 1.877 177.822 176.117 -0.287 0.000 1.100 53 I CA 0.530 61.671 61.300 -0.265 0.000 1.374 53 I CB -0.224 37.570 38.000 -0.343 0.000 1.057 53 I HN 0.184 nan 8.210 nan 0.000 0.413 54 L N 0.609 121.576 121.223 -0.426 0.000 2.079 54 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 54 L C 2.107 178.885 176.870 -0.152 0.000 1.081 54 L CA 1.738 56.381 54.840 -0.329 0.000 0.752 54 L CB -1.377 40.445 42.059 -0.395 0.000 0.896 54 L HN 0.238 nan 8.230 nan 0.000 0.433 55 N N -0.465 118.166 118.700 -0.116 0.000 2.069 55 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 55 N C 1.886 177.391 175.510 -0.009 0.000 1.031 55 N CA 1.375 54.402 53.050 -0.039 0.000 0.852 55 N CB -0.178 38.298 38.487 -0.018 0.000 1.018 55 N HN 0.271 nan 8.380 nan 0.000 0.423 56 I N 0.781 121.339 120.570 -0.020 0.000 2.226 56 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 56 I C 2.030 178.165 176.117 0.031 0.000 1.100 56 I CA 0.949 62.255 61.300 0.010 0.000 1.374 56 I CB -0.160 37.842 38.000 0.003 0.000 1.057 56 I HN 0.154 nan 8.210 nan 0.000 0.413 57 E N 0.418 120.623 120.200 0.009 0.000 2.085 57 E HA -0.282 4.067 4.350 -0.000 0.000 0.194 57 E C 1.998 178.646 176.600 0.079 0.000 0.994 57 E CA 1.304 57.738 56.400 0.056 0.000 0.801 57 E CB -0.266 29.467 29.700 0.054 0.000 0.743 57 E HN 0.422 nan 8.360 nan 0.000 0.453 58 E N 0.836 121.063 120.200 0.044 0.000 2.077 58 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 58 E C 2.056 178.770 176.600 0.190 0.000 0.989 58 E CA 1.419 57.878 56.400 0.097 0.000 0.800 58 E CB -0.154 29.579 29.700 0.055 0.000 0.746 58 E HN 0.014 nan 8.360 nan 0.000 0.452 59 S N 0.426 116.203 115.700 0.127 0.000 2.368 59 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 59 S C 1.718 176.398 174.600 0.134 0.000 1.030 59 S CA 1.118 59.392 58.200 0.124 0.000 0.999 59 S CB -0.184 63.064 63.200 0.080 0.000 0.844 59 S HN 0.222 nan 8.310 nan 0.000 0.459 60 K N 0.706 121.185 120.400 0.132 0.000 2.097 60 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 60 K C 1.807 178.502 176.600 0.158 0.000 1.049 60 K CA 0.759 57.119 56.287 0.122 0.000 0.933 60 K CB -0.404 32.166 32.500 0.117 0.000 0.717 60 K HN 0.609 nan 8.250 nan 0.000 0.442 61 W N 2.599 123.911 121.300 0.020 0.000 2.381 61 W HA -0.180 4.480 4.660 -0.000 0.000 0.301 61 W C 1.568 178.157 176.519 0.116 0.000 1.205 61 W CA 1.321 58.678 57.345 0.020 0.000 1.285 61 W CB -0.069 29.361 29.460 -0.051 0.000 1.133 61 W HN 0.193 nan 8.180 nan 0.000 0.521 62 Q N 0.133 120.075 119.800 0.237 0.000 2.084 62 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 62 Q C 2.352 178.395 176.000 0.073 0.000 0.978 62 Q CA 2.028 57.939 55.803 0.179 0.000 0.844 62 Q CB -0.600 28.269 28.738 0.218 0.000 0.898 62 Q HN 0.230 nan 8.270 nan 0.000 0.426 63 E N 1.102 121.333 120.200 0.052 0.000 2.085 63 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 63 E C 1.777 178.358 176.600 -0.031 0.000 0.994 63 E CA 1.517 57.924 56.400 0.011 0.000 0.801 63 E CB 0.035 29.749 29.700 0.024 0.000 0.743 63 E HN 0.415 nan 8.360 nan 0.000 0.453 64 Q N -0.389 119.378 119.800 -0.055 0.000 2.084 64 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 64 Q C 1.971 177.909 176.000 -0.104 0.000 0.978 64 Q CA 1.705 57.449 55.803 -0.098 0.000 0.844 64 Q CB -0.376 28.273 28.738 -0.148 0.000 0.898 64 Q HN 0.518 nan 8.270 nan 0.000 0.426 65 W N 1.419 122.481 121.300 -0.397 0.000 2.381 65 W HA -0.191 4.469 4.660 -0.000 0.000 0.301 65 W C 1.825 178.239 176.519 -0.176 0.000 1.205 65 W CA 1.056 58.200 57.345 -0.335 0.000 1.285 65 W CB 0.027 29.281 29.460 -0.343 0.000 1.133 65 W HN 0.054 nan 8.180 nan 0.000 0.521 66 K N 1.139 121.404 120.400 -0.225 0.000 2.103 66 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 66 K C 2.187 178.612 176.600 -0.292 0.000 1.048 66 K CA 1.711 57.812 56.287 -0.309 0.000 0.930 66 K CB -0.321 32.094 32.500 -0.142 0.000 0.716 66 K HN 0.053 nan 8.250 nan 0.000 0.444 67 K N 0.070 120.350 120.400 -0.200 0.000 2.243 67 K HA -0.121 4.199 4.320 -0.000 0.000 0.201 67 K C 1.820 178.315 176.600 -0.176 0.000 1.051 67 K CA 1.049 57.242 56.287 -0.156 0.000 0.970 67 K CB 0.221 32.666 32.500 -0.092 0.000 0.755 67 K HN 0.070 nan 8.250 nan 0.000 0.465 68 E N 1.151 121.233 120.200 -0.197 0.000 2.086 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 68 E C 1.843 178.279 176.600 -0.274 0.000 0.975 68 E CA 1.181 57.497 56.400 -0.141 0.000 0.813 68 E CB 0.035 29.757 29.700 0.036 0.000 0.768 68 E HN 0.349 nan 8.360 nan 0.000 0.457 69 Q N 0.355 119.734 119.800 -0.702 0.000 2.297 69 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 69 Q C 1.981 177.738 176.000 -0.405 0.000 0.981 69 Q CA 1.416 56.706 55.803 -0.855 0.000 0.876 69 Q CB -0.464 27.350 28.738 -1.540 0.000 0.921 69 Q HN 0.372 nan 8.270 nan 0.000 0.446 70 I N 1.163 121.547 120.570 -0.310 0.000 2.567 70 I HA -0.228 3.942 4.170 -0.000 0.000 0.257 70 I C 1.911 177.957 176.117 -0.118 0.000 1.184 70 I CA 1.184 62.371 61.300 -0.188 0.000 1.451 70 I CB -0.150 37.756 38.000 -0.157 0.000 1.089 70 I HN 0.226 nan 8.210 nan 0.000 0.441 71 K N 0.986 121.326 120.400 -0.101 0.000 2.365 71 K HA 0.070 4.390 4.320 -0.000 0.000 0.199 71 K C 0.732 177.318 176.600 -0.024 0.000 1.045 71 K CA 0.436 56.695 56.287 -0.046 0.000 0.962 71 K CB 0.040 32.530 32.500 -0.016 0.000 0.759 71 K HN 0.205 nan 8.250 nan 0.000 0.469 72 A N 1.738 124.537 122.820 -0.035 0.000 2.322 72 A HA 0.171 4.491 4.320 -0.000 0.000 0.327 72 A C 0.773 178.351 177.584 -0.009 0.000 1.394 72 A CA -0.563 51.482 52.037 0.013 0.000 0.921 72 A CB 0.735 19.785 19.000 0.082 0.000 1.153 72 A HN 0.056 nan 8.150 nan 0.000 0.523 73 K N 1.508 121.904 120.400 -0.006 0.000 1.987 73 K HA -0.123 4.196 4.320 -0.000 0.000 0.216 73 K C 1.200 177.791 176.600 -0.016 0.000 1.051 73 K CA 2.114 58.390 56.287 -0.019 0.000 0.942 73 K CB -0.165 32.325 32.500 -0.016 0.000 0.722 73 K HN 0.807 nan 8.250 nan 0.000 0.444 74 T N -1.686 112.873 114.554 0.007 0.000 2.902 74 T HA 0.181 4.531 4.350 -0.000 0.000 0.280 74 T C 0.802 175.531 174.700 0.048 0.000 0.992 74 T CA -0.883 61.216 62.100 -0.002 0.000 1.015 74 T CB 1.264 70.132 68.868 0.000 0.000 1.044 74 T HN 0.113 nan 8.240 nan 0.000 0.520 75 N N 0.313 119.017 118.700 0.006 0.000 2.331 75 N HA -0.101 4.638 4.740 -0.000 0.000 0.180 75 N C 2.029 177.751 175.510 0.353 0.000 1.019 75 N CA 0.678 53.804 53.050 0.127 0.000 0.881 75 N CB -0.252 38.253 38.487 0.029 0.000 0.972 75 N HN 0.699 nan 8.380 nan 0.000 0.435 76 R N 1.810 122.483 120.500 0.288 0.000 2.105 76 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 76 R C 1.487 178.122 176.300 0.558 0.000 1.135 76 R CA 1.481 57.897 56.100 0.528 0.000 0.967 76 R CB 0.017 30.556 30.300 0.398 0.000 0.861 76 R HN 0.236 nan 8.270 nan 0.000 0.442 77 E N 0.240 120.660 120.200 0.367 0.000 2.072 77 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 77 E C 1.970 178.796 176.600 0.377 0.000 0.982 77 E CA 1.283 57.881 56.400 0.329 0.000 0.803 77 E CB 0.111 29.911 29.700 0.166 0.000 0.755 77 E HN 0.342 nan 8.360 nan 0.000 0.453 78 K N 0.238 120.845 120.400 0.345 0.000 2.063 78 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 78 K C 2.046 178.911 176.600 0.441 0.000 1.048 78 K CA 1.237 57.776 56.287 0.421 0.000 0.928 78 K CB -0.288 32.406 32.500 0.323 0.000 0.713 78 K HN 0.087 nan 8.250 nan 0.000 0.442 79 F N 0.863 120.963 119.950 0.250 0.000 2.102 79 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 79 F C 2.046 177.963 175.800 0.195 0.000 1.105 79 F CA 1.409 59.497 58.000 0.148 0.000 1.239 79 F CB -0.422 38.650 39.000 0.119 0.000 0.991 79 F HN -0.029 nan 8.300 nan 0.000 0.474 80 Y N -0.330 120.133 120.300 0.272 0.000 2.128 80 Y HA -0.265 4.284 4.550 -0.000 0.000 0.284 80 Y C 2.323 178.272 175.900 0.081 0.000 1.154 80 Y CA 1.945 60.138 58.100 0.155 0.000 1.149 80 Y CB -0.889 37.693 38.460 0.203 0.000 0.976 80 Y HN 0.183 nan 8.280 nan 0.000 0.505 81 L N -1.209 120.208 121.223 0.324 0.000 2.056 81 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 81 L C 2.090 179.040 176.870 0.132 0.000 1.078 81 L CA 1.763 56.753 54.840 0.250 0.000 0.749 81 L CB -1.140 41.125 42.059 0.345 0.000 0.901 81 L HN 0.301 nan 8.230 nan 0.000 0.433 82 Y N 0.503 120.705 120.300 -0.163 0.000 2.242 82 Y HA -0.209 4.341 4.550 -0.000 0.000 0.291 82 Y C 2.294 178.023 175.900 -0.286 0.000 1.137 82 Y CA 2.155 59.929 58.100 -0.543 0.000 1.181 82 Y CB -0.390 37.519 38.460 -0.919 0.000 0.989 82 Y HN 0.425 nan 8.280 nan 0.000 0.527 83 N N -0.424 118.202 118.700 -0.123 0.000 2.188 83 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 83 N C 1.778 177.246 175.510 -0.070 0.000 1.018 83 N CA 1.052 54.030 53.050 -0.121 0.000 0.858 83 N CB -0.163 38.214 38.487 -0.183 0.000 0.989 83 N HN 0.439 nan 8.380 nan 0.000 0.426 84 E N 0.462 120.658 120.200 -0.008 0.000 2.072 84 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 84 E C 1.638 178.240 176.600 0.003 0.000 0.982 84 E CA 0.592 57.010 56.400 0.029 0.000 0.803 84 E CB 0.160 29.912 29.700 0.086 0.000 0.755 84 E HN 0.165 nan 8.360 nan 0.000 0.453 85 L N 0.830 122.038 121.223 -0.024 0.000 2.046 85 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 85 L C 2.357 179.227 176.870 0.001 0.000 1.077 85 L CA 1.534 56.366 54.840 -0.013 0.000 0.747 85 L CB -0.987 41.020 42.059 -0.086 0.000 0.896 85 L HN 0.017 nan 8.230 nan 0.000 0.432 86 S N -0.593 115.046 115.700 -0.101 0.000 2.382 86 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 86 S C 1.932 176.430 174.600 -0.171 0.000 1.027 86 S CA 1.231 59.319 58.200 -0.186 0.000 0.991 86 S CB -0.320 62.741 63.200 -0.232 0.000 0.823 86 S HN 0.387 nan 8.310 nan 0.000 0.469 87 L N 1.468 122.630 121.223 -0.101 0.000 2.007 87 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 87 L C 2.784 179.666 176.870 0.019 0.000 1.073 87 L CA 1.935 56.737 54.840 -0.064 0.000 0.744 87 L CB -0.914 41.128 42.059 -0.028 0.000 0.898 87 L HN 0.477 nan 8.230 nan 0.000 0.435 88 T N -3.868 110.718 114.554 0.053 0.000 2.737 88 T HA -0.213 4.136 4.350 -0.000 0.000 0.265 88 T C 1.862 176.577 174.700 0.026 0.000 1.038 88 T CA 1.676 63.849 62.100 0.122 0.000 1.144 88 T CB -1.442 67.505 68.868 0.131 0.000 0.866 88 T HN 0.562 nan 8.240 nan 0.000 0.434 89 T N 1.068 115.563 114.554 -0.099 0.000 2.929 89 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 89 T C 1.825 176.245 174.700 -0.468 0.000 1.085 89 T CA 1.536 63.381 62.100 -0.425 0.000 1.125 89 T CB -0.538 68.237 68.868 -0.155 0.000 0.874 89 T HN 0.698 nan 8.240 nan 0.000 0.494 90 E N -0.052 119.999 120.200 -0.248 0.000 2.274 90 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 90 E C 1.774 178.337 176.600 -0.062 0.000 0.996 90 E CA 0.676 56.964 56.400 -0.187 0.000 0.840 90 E CB -0.990 28.588 29.700 -0.204 0.000 0.772 90 E HN 0.646 nan 8.360 nan 0.000 0.491 91 Y N 0.233 120.489 120.300 -0.073 0.000 2.207 91 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 91 Y C 0.970 176.959 175.900 0.149 0.000 1.156 91 Y CA 1.947 60.100 58.100 0.089 0.000 1.182 91 Y CB 0.026 38.579 38.460 0.154 0.000 0.979 91 Y HN 0.344 nan 8.280 nan 0.000 0.521 92 Y N -3.698 116.759 120.300 0.261 0.000 2.699 92 Y HA 0.293 4.843 4.550 -0.000 0.000 0.282 92 Y C -1.127 174.896 175.900 0.204 0.000 1.058 92 Y CA -1.545 56.672 58.100 0.194 0.000 1.194 92 Y CB -1.214 37.343 38.460 0.161 0.000 1.193 92 Y HN 0.036 nan 8.280 nan 0.000 0.562 93 Y N 3.554 123.806 120.300 -0.081 0.000 2.518 93 Y HA 0.401 4.951 4.550 -0.000 0.000 0.344 93 Y C -1.745 174.146 175.900 -0.014 0.000 0.982 93 Y CA -2.657 55.397 58.100 -0.077 0.000 1.234 93 Y CB 1.411 39.771 38.460 -0.166 0.000 1.114 93 Y HN 0.096 nan 8.280 nan 0.000 0.515 94 P HA -0.205 nan 4.420 nan 0.000 0.219 94 P C 1.383 178.480 177.300 -0.339 0.000 1.146 94 P CA 1.357 64.335 63.100 -0.203 0.000 0.808 94 P CB 0.273 31.914 31.700 -0.097 0.000 0.779 95 L N -1.289 119.495 121.223 -0.732 0.000 2.376 95 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 95 L C 2.440 179.141 176.870 -0.283 0.000 1.133 95 L CA 0.735 55.287 54.840 -0.481 0.000 0.816 95 L CB -0.428 41.282 42.059 -0.582 0.000 0.933 95 L HN -0.038 nan 8.230 nan 0.000 0.449 96 Q N 0.665 120.286 119.800 -0.299 0.000 2.133 96 Q HA -0.265 4.075 4.340 -0.000 0.000 0.208 96 Q C 1.861 177.823 176.000 -0.064 0.000 0.991 96 Q CA 2.064 57.826 55.803 -0.070 0.000 0.867 96 Q CB -0.097 28.626 28.738 -0.025 0.000 0.911 96 Q HN 0.454 nan 8.270 nan 0.000 0.417 97 N N -0.411 118.246 118.700 -0.071 0.000 2.084 97 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 97 N C 1.573 177.084 175.510 0.002 0.000 1.030 97 N CA 1.576 54.599 53.050 -0.044 0.000 0.849 97 N CB -0.583 37.881 38.487 -0.037 0.000 1.012 97 N HN 0.407 nan 8.380 nan 0.000 0.423 98 A N 1.440 124.288 122.820 0.046 0.000 1.933 98 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 98 A C 2.369 180.008 177.584 0.092 0.000 1.175 98 A CA 0.838 52.927 52.037 0.087 0.000 0.628 98 A CB -0.646 18.478 19.000 0.206 0.000 0.814 98 A HN 0.198 nan 8.150 nan 0.000 0.444 99 I N 0.044 120.726 120.570 0.185 0.000 2.163 99 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 99 I C 2.211 178.410 176.117 0.137 0.000 1.085 99 I CA 1.003 62.443 61.300 0.234 0.000 1.347 99 I CB -0.286 37.788 38.000 0.124 0.000 1.044 99 I HN 0.260 nan 8.210 nan 0.000 0.408 100 I N 0.645 121.231 120.570 0.027 0.000 2.163 100 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 100 I C 2.550 178.667 176.117 -0.001 0.000 1.085 100 I CA 1.741 63.028 61.300 -0.022 0.000 1.347 100 I CB -1.384 36.568 38.000 -0.079 0.000 1.044 100 I HN 0.415 nan 8.210 nan 0.000 0.408 101 E N 0.498 120.694 120.200 -0.007 0.000 2.085 101 E HA -0.280 4.069 4.350 -0.000 0.000 0.194 101 E C 2.343 178.900 176.600 -0.072 0.000 0.994 101 E CA 1.373 57.759 56.400 -0.023 0.000 0.801 101 E CB -0.224 29.485 29.700 0.013 0.000 0.743 101 E HN 0.401 nan 8.360 nan 0.000 0.453 102 F N -0.097 119.661 119.950 -0.320 0.000 2.128 102 F HA -0.159 4.368 4.527 -0.000 0.000 0.295 102 F C 2.107 177.789 175.800 -0.196 0.000 1.100 102 F CA 1.513 59.201 58.000 -0.519 0.000 1.260 102 F CB -0.461 37.934 39.000 -1.008 0.000 1.009 102 F HN 0.086 nan 8.300 nan 0.000 0.476 103 Y N 1.430 121.688 120.300 -0.071 0.000 2.133 103 Y HA -0.156 4.394 4.550 -0.000 0.000 0.287 103 Y C 2.122 177.830 175.900 -0.320 0.000 1.134 103 Y CA 1.899 59.902 58.100 -0.161 0.000 1.133 103 Y CB -0.886 37.519 38.460 -0.092 0.000 0.987 103 Y HN 0.080 nan 8.280 nan 0.000 0.502 104 T N -0.697 113.798 114.554 -0.098 0.000 4.210 104 T HA 0.045 4.395 4.350 -0.000 0.000 0.229 104 T C 0.556 175.162 174.700 -0.157 0.000 0.813 104 T CA 0.756 62.723 62.100 -0.222 0.000 0.888 104 T CB -0.355 68.446 68.868 -0.112 0.000 1.327 104 T HN 0.676 nan 8.240 nan 0.000 0.739 105 E N -0.377 119.688 120.200 -0.224 0.000 2.068 105 E HA -0.030 4.320 4.350 -0.000 0.000 0.172 105 E C -0.751 175.498 176.600 -0.585 0.000 0.875 105 E CA -0.081 56.127 56.400 -0.321 0.000 1.299 105 E CB 0.318 29.798 29.700 -0.367 0.000 2.459 105 E HN 0.559 nan 8.360 nan 0.000 0.729 106 Y N -0.694 119.344 120.300 -0.436 0.000 2.666 106 Y HA 0.174 4.723 4.550 -0.000 0.000 0.260 106 Y C 1.216 176.893 175.900 -0.373 0.000 1.089 106 Y CA -0.139 57.659 58.100 -0.503 0.000 1.246 106 Y CB 0.104 37.995 38.460 -0.949 0.000 1.353 106 Y HN 0.181 nan 8.280 nan 0.000 0.558 107 Y N -1.226 118.727 120.300 -0.578 0.000 2.616 107 Y HA 0.053 4.603 4.550 -0.000 0.000 0.296 107 Y C 1.376 177.130 175.900 -0.244 0.000 1.154 107 Y CA 0.296 58.070 58.100 -0.544 0.000 1.325 107 Y CB -0.253 37.730 38.460 -0.793 0.000 1.007 107 Y HN -0.126 nan 8.280 nan 0.000 0.542 108 K N 0.781 120.996 120.400 -0.307 0.000 2.167 108 K HA 0.056 4.375 4.320 -0.000 0.000 0.203 108 K C 0.517 177.033 176.600 -0.140 0.000 1.052 108 K CA 0.883 56.987 56.287 -0.305 0.000 0.956 108 K CB -0.077 32.245 32.500 -0.296 0.000 0.735 108 K HN 0.102 nan 8.250 nan 0.000 0.451 109 T N 1.698 116.215 114.554 -0.062 0.000 2.869 109 T HA 0.104 4.454 4.350 -0.000 0.000 0.295 109 T C 0.668 175.363 174.700 -0.008 0.000 0.987 109 T CA -0.496 61.601 62.100 -0.005 0.000 1.109 109 T CB 1.055 69.966 68.868 0.071 0.000 0.932 109 T HN 0.105 nan 8.240 nan 0.000 0.518 110 N N 1.241 119.939 118.700 -0.003 0.000 2.376 110 N HA -0.079 4.661 4.740 -0.000 0.000 0.177 110 N C 2.188 177.709 175.510 0.017 0.000 1.024 110 N CA 0.527 53.580 53.050 0.006 0.000 0.893 110 N CB 0.014 38.504 38.487 0.004 0.000 0.980 110 N HN 0.561 nan 8.380 nan 0.000 0.439 111 S N 1.191 116.901 115.700 0.017 0.000 2.351 111 S HA -0.093 4.377 4.470 -0.000 0.000 0.220 111 S C 1.924 176.538 174.600 0.022 0.000 1.035 111 S CA 0.926 59.138 58.200 0.020 0.000 1.031 111 S CB -0.069 63.142 63.200 0.019 0.000 0.928 111 S HN 0.041 nan 8.310 nan 0.000 0.433 112 I N 2.525 123.101 120.570 0.010 0.000 2.163 112 I HA -0.047 4.122 4.170 -0.000 0.000 0.240 112 I C 2.349 178.496 176.117 0.049 0.000 1.081 112 I CA 1.297 62.605 61.300 0.013 0.000 1.353 112 I CB -1.055 36.899 38.000 -0.077 0.000 1.054 112 I HN 0.452 nan 8.210 nan 0.000 0.407 113 N N 0.041 118.760 118.700 0.031 0.000 2.348 113 N HA -0.227 4.513 4.740 -0.000 0.000 0.185 113 N C 1.962 177.523 175.510 0.084 0.000 1.019 113 N CA 0.554 53.642 53.050 0.064 0.000 0.880 113 N CB 0.143 38.659 38.487 0.048 0.000 0.965 113 N HN 0.356 nan 8.380 nan 0.000 0.437 114 E N 1.536 121.773 120.200 0.061 0.000 2.028 114 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 114 E C 1.476 178.116 176.600 0.068 0.000 0.984 114 E CA 1.134 57.570 56.400 0.059 0.000 0.800 114 E CB 0.109 29.835 29.700 0.043 0.000 0.758 114 E HN 0.319 nan 8.360 nan 0.000 0.448 115 K N -0.038 120.402 120.400 0.065 0.000 2.147 115 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 115 K C 2.319 178.969 176.600 0.084 0.000 1.049 115 K CA 1.491 57.817 56.287 0.065 0.000 0.936 115 K CB -0.137 32.398 32.500 0.058 0.000 0.722 115 K HN 0.215 nan 8.250 nan 0.000 0.446 116 M N 0.353 120.025 119.600 0.119 0.000 2.229 116 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 116 M C 1.503 177.879 176.300 0.126 0.000 1.063 116 M CA 1.455 56.845 55.300 0.150 0.000 1.114 116 M CB -0.489 32.257 32.600 0.244 0.000 1.387 116 M HN 0.141 nan 8.290 nan 0.000 0.420 117 N N 0.533 119.305 118.700 0.118 0.000 2.244 117 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 117 N C 1.558 177.120 175.510 0.087 0.000 1.016 117 N CA 1.025 54.138 53.050 0.104 0.000 0.866 117 N CB 0.046 38.591 38.487 0.096 0.000 0.980 117 N HN 0.085 nan 8.380 nan 0.000 0.430 118 K N 0.138 120.583 120.400 0.075 0.000 2.057 118 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 118 K C 1.485 178.127 176.600 0.071 0.000 1.049 118 K CA 0.563 56.889 56.287 0.066 0.000 0.931 118 K CB -0.378 32.154 32.500 0.053 0.000 0.714 118 K HN 0.034 nan 8.250 nan 0.000 0.440 119 L N 1.016 122.278 121.223 0.065 0.000 1.994 119 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 119 L C 2.199 179.117 176.870 0.081 0.000 1.071 119 L CA 1.812 56.686 54.840 0.056 0.000 0.745 119 L CB -0.956 41.119 42.059 0.026 0.000 0.892 119 L HN 0.200 nan 8.230 nan 0.000 0.431 120 E N -0.003 120.247 120.200 0.084 0.000 2.085 120 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 120 E C 1.956 178.656 176.600 0.167 0.000 0.994 120 E CA 1.788 58.256 56.400 0.114 0.000 0.801 120 E CB -0.272 29.481 29.700 0.088 0.000 0.743 120 E HN 0.576 nan 8.360 nan 0.000 0.453 121 N N -0.259 118.517 118.700 0.128 0.000 2.149 121 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 121 N C 1.594 177.183 175.510 0.132 0.000 1.019 121 N CA 1.246 54.369 53.050 0.122 0.000 0.857 121 N CB -0.058 38.483 38.487 0.089 0.000 0.997 121 N HN 0.113 nan 8.380 nan 0.000 0.426 122 K N 0.020 120.499 120.400 0.132 0.000 2.147 122 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 122 K C 1.762 178.483 176.600 0.203 0.000 1.049 122 K CA 0.962 57.335 56.287 0.144 0.000 0.936 122 K CB -0.211 32.369 32.500 0.134 0.000 0.722 122 K HN 0.307 nan 8.250 nan 0.000 0.446 123 Y N 1.679 122.043 120.300 0.106 0.000 2.200 123 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 123 Y C 1.775 177.813 175.900 0.229 0.000 1.137 123 Y CA 1.054 59.239 58.100 0.142 0.000 1.163 123 Y CB -0.154 38.321 38.460 0.024 0.000 0.988 123 Y HN -0.082 nan 8.280 nan 0.000 0.518 124 I N 0.132 120.782 120.570 0.132 0.000 2.361 124 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 124 I C 1.762 177.967 176.117 0.147 0.000 1.133 124 I CA 1.378 62.763 61.300 0.142 0.000 1.413 124 I CB -0.435 37.673 38.000 0.179 0.000 1.073 124 I HN 0.180 nan 8.210 nan 0.000 0.424 125 D N 1.319 121.785 120.400 0.110 0.000 2.158 125 D HA -0.195 4.444 4.640 -0.000 0.000 0.197 125 D C 2.264 178.598 176.300 0.055 0.000 0.995 125 D CA 1.547 55.615 54.000 0.114 0.000 0.846 125 D CB -0.150 40.697 40.800 0.079 0.000 0.941 125 D HN 0.362 nan 8.370 nan 0.000 0.456 126 A N -0.157 122.590 122.820 -0.121 0.000 1.978 126 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 126 A C 1.906 179.193 177.584 -0.495 0.000 1.170 126 A CA 1.152 52.975 52.037 -0.357 0.000 0.636 126 A CB -0.880 17.610 19.000 -0.849 0.000 0.810 126 A HN 0.273 nan 8.150 nan 0.000 0.448 127 Y N -1.612 118.500 120.300 -0.314 0.000 2.337 127 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 127 Y C 2.500 178.325 175.900 -0.124 0.000 1.123 127 Y CA 1.304 59.218 58.100 -0.309 0.000 1.201 127 Y CB -0.435 37.944 38.460 -0.135 0.000 1.011 127 Y HN 0.522 nan 8.280 nan 0.000 0.545 128 H N -0.249 118.913 119.070 0.153 0.000 2.321 128 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 128 H C 2.216 177.639 175.328 0.159 0.000 1.087 128 H CA 1.994 58.169 56.048 0.211 0.000 1.319 128 H CB -0.228 29.626 29.762 0.152 0.000 1.379 128 H HN 0.173 nan 8.280 nan 0.000 0.501 129 V N 1.488 121.537 119.914 0.225 0.000 2.287 129 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 129 V C 2.951 179.109 176.094 0.107 0.000 1.053 129 V CA 1.901 64.299 62.300 0.162 0.000 1.027 129 V CB -0.599 31.285 31.823 0.102 0.000 0.646 129 V HN 0.349 nan 8.190 nan 0.000 0.447 130 I N -1.042 119.539 120.570 0.018 0.000 2.264 130 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 130 I C 2.304 178.565 176.117 0.239 0.000 1.111 130 I CA 1.726 63.052 61.300 0.043 0.000 1.382 130 I CB -0.388 37.540 38.000 -0.120 0.000 1.060 130 I HN 0.233 nan 8.210 nan 0.000 0.418 131 F N 0.929 121.032 119.950 0.256 0.000 2.234 131 F HA -0.109 4.418 4.527 -0.000 0.000 0.296 131 F C 2.520 178.491 175.800 0.285 0.000 1.089 131 F CA 1.145 59.317 58.000 0.286 0.000 1.343 131 F CB -0.751 38.248 39.000 -0.002 0.000 1.040 131 F HN -0.042 nan 8.300 nan 0.000 0.498 132 K N 0.373 120.944 120.400 0.284 0.000 2.001 132 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 132 K C 1.938 178.643 176.600 0.176 0.000 1.048 132 K CA 1.490 57.889 56.287 0.187 0.000 0.932 132 K CB -0.063 32.527 32.500 0.151 0.000 0.715 132 K HN -0.024 nan 8.250 nan 0.000 0.437 133 E N 0.023 120.314 120.200 0.152 0.000 2.160 133 E HA -0.145 4.204 4.350 -0.000 0.000 0.195 133 E C 1.966 178.565 176.600 -0.001 0.000 0.991 133 E CA 1.364 57.805 56.400 0.069 0.000 0.810 133 E CB -0.395 29.334 29.700 0.049 0.000 0.742 133 E HN 0.594 nan 8.360 nan 0.000 0.466 134 G N 0.559 109.384 108.800 0.042 0.000 2.484 134 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 134 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 134 G C 1.475 176.096 174.900 -0.465 0.000 1.130 134 G CA 0.441 45.279 45.100 -0.436 0.000 0.784 134 G HN 0.270 nan 8.290 nan 0.000 0.543 135 N N -0.260 118.437 118.700 -0.006 0.000 2.092 135 N HA -0.053 4.686 4.740 -0.000 0.000 0.189 135 N C 1.687 177.175 175.510 -0.037 0.000 1.040 135 N CA 0.485 53.559 53.050 0.040 0.000 0.845 135 N CB -0.102 38.475 38.487 0.151 0.000 1.017 135 N HN 0.063 nan 8.380 nan 0.000 0.426 136 L N 0.997 122.212 121.223 -0.013 0.000 2.551 136 L HA -0.102 4.238 4.340 -0.000 0.000 0.230 136 L C 0.728 177.561 176.870 -0.062 0.000 1.163 136 L CA 1.431 56.257 54.840 -0.024 0.000 0.826 136 L CB -0.726 41.331 42.059 -0.004 0.000 0.943 136 L HN 0.213 nan 8.230 nan 0.000 0.452 137 N N -1.205 117.423 118.700 -0.120 0.000 2.171 137 N HA 0.271 5.011 4.740 -0.000 0.000 0.212 137 N C 1.165 176.575 175.510 -0.168 0.000 1.184 137 N CA 0.667 53.632 53.050 -0.142 0.000 0.888 137 N CB 0.812 39.190 38.487 -0.181 0.000 1.038 137 N HN 0.181 nan 8.380 nan 0.000 0.517 138 G N 0.863 109.559 108.800 -0.174 0.000 2.153 138 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 138 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 138 G C 0.711 175.477 174.900 -0.223 0.000 0.994 138 G CA 0.454 45.464 45.100 -0.150 0.000 0.698 138 G HN 0.435 nan 8.290 nan 0.000 0.521 139 E N -1.765 118.159 120.200 -0.460 0.000 2.285 139 E HA 0.180 4.530 4.350 -0.000 0.000 0.194 139 E C 0.942 177.351 176.600 -0.318 0.000 0.997 139 E CA 1.235 57.296 56.400 -0.566 0.000 0.845 139 E CB 0.104 29.151 29.700 -1.089 0.000 0.782 139 E HN 0.900 nan 8.360 nan 0.000 0.491 140 W N -1.844 119.461 121.300 0.008 0.000 2.882 140 W HA 0.400 5.060 4.660 -0.000 0.000 0.382 140 W C -1.289 175.212 176.519 -0.030 0.000 1.143 140 W CA -1.094 56.239 57.345 -0.020 0.000 1.155 140 W CB 0.399 29.840 29.460 -0.032 0.000 1.466 140 W HN -0.349 nan 8.180 nan 0.000 0.570 141 S N 1.202 117.086 115.700 0.306 0.000 2.745 141 S HA 0.696 5.166 4.470 -0.000 0.000 0.283 141 S C -1.297 173.352 174.600 0.081 0.000 1.170 141 S CA -0.484 57.822 58.200 0.176 0.000 1.119 141 S CB -0.367 62.877 63.200 0.074 0.000 1.035 141 S HN 0.443 nan 8.310 nan 0.000 0.483 142 I N 5.352 125.964 120.570 0.070 0.000 2.378 142 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 142 I C 1.124 177.203 176.117 -0.063 0.000 0.992 142 I CA -0.660 60.577 61.300 -0.105 0.000 1.154 142 I CB 1.832 39.656 38.000 -0.295 0.000 1.315 142 I HN 0.783 nan 8.210 nan 0.000 0.448 143 N N 3.483 122.136 118.700 -0.078 0.000 2.424 143 N HA -0.056 4.684 4.740 -0.000 0.000 0.178 143 N C -0.228 175.253 175.510 -0.049 0.000 1.060 143 N CA -0.008 53.015 53.050 -0.045 0.000 0.901 143 N CB 0.207 38.672 38.487 -0.037 0.000 0.979 143 N HN 0.595 nan 8.380 nan 0.000 0.451 144 D N 1.033 121.380 120.400 -0.088 0.000 2.943 144 D HA 0.120 4.760 4.640 -0.000 0.000 0.347 144 D C 1.018 177.260 176.300 -0.096 0.000 1.305 144 D CA -0.632 53.326 54.000 -0.070 0.000 0.870 144 D CB 0.579 41.336 40.800 -0.071 0.000 1.081 144 D HN -0.085 nan 8.370 nan 0.000 0.492 145 V N 1.203 121.061 119.914 -0.093 0.000 2.278 145 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 145 V C 2.271 178.341 176.094 -0.040 0.000 1.062 145 V CA 1.894 64.111 62.300 -0.138 0.000 1.038 145 V CB -0.538 31.169 31.823 -0.192 0.000 0.646 145 V HN 0.504 nan 8.190 nan 0.000 0.447 146 N N 0.090 118.840 118.700 0.083 0.000 2.149 146 N HA -0.180 4.559 4.740 -0.000 0.000 0.188 146 N C 1.867 177.444 175.510 0.110 0.000 1.019 146 N CA 1.719 54.882 53.050 0.188 0.000 0.857 146 N CB -0.197 38.396 38.487 0.178 0.000 0.997 146 N HN 0.559 nan 8.380 nan 0.000 0.426 147 A N 0.993 123.837 122.820 0.040 0.000 1.854 147 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 147 A C 2.533 180.121 177.584 0.006 0.000 1.192 147 A CA 0.864 52.913 52.037 0.020 0.000 0.611 147 A CB -0.754 18.239 19.000 -0.011 0.000 0.832 147 A HN 0.072 nan 8.150 nan 0.000 0.442 148 V N 0.344 120.211 119.914 -0.077 0.000 2.469 148 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 148 V C 2.768 178.904 176.094 0.070 0.000 1.064 148 V CA 2.293 64.522 62.300 -0.119 0.000 1.066 148 V CB -0.736 30.790 31.823 -0.496 0.000 0.667 148 V HN 0.556 nan 8.190 nan 0.000 0.461 149 S N -0.546 115.249 115.700 0.158 0.000 2.368 149 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 149 S C 1.971 176.639 174.600 0.115 0.000 1.030 149 S CA 1.395 59.781 58.200 0.309 0.000 0.999 149 S CB -0.218 63.196 63.200 0.358 0.000 0.844 149 S HN 0.616 nan 8.310 nan 0.000 0.459 150 K N 0.605 121.065 120.400 0.100 0.000 2.103 150 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 150 K C 1.945 178.560 176.600 0.024 0.000 1.052 150 K CA 0.909 57.234 56.287 0.063 0.000 0.945 150 K CB -0.267 32.277 32.500 0.073 0.000 0.722 150 K HN 0.311 nan 8.250 nan 0.000 0.443 151 I N 1.174 121.775 120.570 0.052 0.000 2.202 151 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 151 I C 2.511 178.634 176.117 0.010 0.000 1.091 151 I CA 1.070 62.417 61.300 0.079 0.000 1.368 151 I CB -0.304 37.797 38.000 0.169 0.000 1.058 151 I HN 0.120 nan 8.210 nan 0.000 0.410 152 A N 0.658 123.434 122.820 -0.074 0.000 1.883 152 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 152 A C 2.529 179.796 177.584 -0.528 0.000 1.186 152 A CA 2.055 53.873 52.037 -0.365 0.000 0.624 152 A CB -1.027 17.773 19.000 -0.333 0.000 0.822 152 A HN 0.435 nan 8.150 nan 0.000 0.444 153 A N 0.275 122.728 122.820 -0.611 0.000 1.883 153 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 153 A C 1.943 179.495 177.584 -0.054 0.000 1.186 153 A CA 1.820 53.662 52.037 -0.324 0.000 0.624 153 A CB -0.654 18.306 19.000 -0.067 0.000 0.822 153 A HN 0.591 nan 8.150 nan 0.000 0.444 154 N N 0.158 118.824 118.700 -0.056 0.000 2.270 154 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 154 N C 1.896 177.356 175.510 -0.084 0.000 1.016 154 N CA 1.260 54.287 53.050 -0.037 0.000 0.870 154 N CB -0.460 38.025 38.487 -0.003 0.000 0.979 154 N HN 0.484 nan 8.380 nan 0.000 0.431 155 A N 1.148 123.895 122.820 -0.122 0.000 1.858 155 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 155 A C 2.533 179.874 177.584 -0.406 0.000 1.190 155 A CA 1.269 53.177 52.037 -0.215 0.000 0.617 155 A CB -0.904 18.010 19.000 -0.145 0.000 0.827 155 A HN 0.069 nan 8.150 nan 0.000 0.443 156 V N 1.233 120.902 119.914 -0.409 0.000 2.332 156 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 156 V C 2.298 178.250 176.094 -0.238 0.000 1.055 156 V CA 2.217 64.299 62.300 -0.364 0.000 1.038 156 V CB -0.997 30.727 31.823 -0.164 0.000 0.651 156 V HN 0.562 nan 8.190 nan 0.000 0.450 157 N N 0.649 119.251 118.700 -0.165 0.000 2.205 157 N HA -0.126 4.613 4.740 -0.000 0.000 0.186 157 N C 1.837 177.222 175.510 -0.208 0.000 1.015 157 N CA 1.602 54.532 53.050 -0.200 0.000 0.862 157 N CB -0.518 37.858 38.487 -0.186 0.000 0.986 157 N HN 0.563 nan 8.380 nan 0.000 0.429 158 G N 1.068 109.795 108.800 -0.122 0.000 2.394 158 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 158 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 158 G C 1.673 176.582 174.900 0.014 0.000 1.165 158 G CA 0.198 45.331 45.100 0.056 0.000 0.784 158 G HN 0.247 nan 8.290 nan 0.000 0.535 159 I N 0.422 120.907 120.570 -0.142 0.000 2.286 159 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 159 I C 2.712 178.733 176.117 -0.161 0.000 1.115 159 I CA 0.444 61.650 61.300 -0.157 0.000 1.392 159 I CB -0.161 37.666 38.000 -0.288 0.000 1.065 159 I HN 0.017 nan 8.210 nan 0.000 0.418 160 V N 0.355 120.145 119.914 -0.206 0.000 2.358 160 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 160 V C 2.417 178.363 176.094 -0.247 0.000 1.047 160 V CA 2.333 64.496 62.300 -0.229 0.000 1.035 160 V CB -0.675 31.004 31.823 -0.240 0.000 0.658 160 V HN 0.456 nan 8.190 nan 0.000 0.452 161 T N -0.525 113.852 114.554 -0.295 0.000 2.894 161 T HA 0.024 4.374 4.350 -0.000 0.000 0.258 161 T C 1.268 175.742 174.700 -0.377 0.000 1.043 161 T CA 1.194 63.044 62.100 -0.418 0.000 1.141 161 T CB -0.227 68.130 68.868 -0.852 0.000 0.873 161 T HN 0.435 nan 8.240 nan 0.000 0.449 162 F N 1.090 121.016 119.950 -0.041 0.000 2.641 162 F HA 0.240 4.766 4.527 -0.000 0.000 0.302 162 F C 1.718 177.500 175.800 -0.031 0.000 1.098 162 F CA -0.104 57.881 58.000 -0.025 0.000 1.318 162 F CB 0.171 39.141 39.000 -0.051 0.000 1.035 162 F HN 0.001 nan 8.300 nan 0.000 0.551 163 T N -2.577 112.003 114.554 0.043 0.000 3.054 163 T HA 0.016 4.365 4.350 -0.000 0.000 0.255 163 T C 1.229 175.882 174.700 -0.078 0.000 1.035 163 T CA 0.127 62.217 62.100 -0.017 0.000 0.941 163 T CB -0.368 68.463 68.868 -0.062 0.000 1.026 163 T HN 0.222 nan 8.240 nan 0.000 0.533 164 H N 2.372 121.407 119.070 -0.058 0.000 2.472 164 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 164 H C 2.387 177.704 175.328 -0.017 0.000 1.120 164 H CA 1.838 57.833 56.048 -0.088 0.000 1.250 164 H CB 0.186 29.861 29.762 -0.146 0.000 1.366 164 H HN 0.425 nan 8.280 nan 0.000 0.524 165 E N 1.451 121.705 120.200 0.090 0.000 2.274 165 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 165 E C 0.180 176.820 176.600 0.066 0.000 0.996 165 E CA 0.380 56.826 56.400 0.077 0.000 0.840 165 E CB -0.138 29.599 29.700 0.062 0.000 0.772 165 E HN 0.589 nan 8.360 nan 0.000 0.491 166 Q N 1.635 121.466 119.800 0.052 0.000 2.368 166 Q HA 0.129 4.469 4.340 -0.000 0.000 0.237 166 Q C 0.503 176.550 176.000 0.078 0.000 0.987 166 Q CA -0.501 55.334 55.803 0.052 0.000 0.896 166 Q CB 0.552 29.312 28.738 0.036 0.000 1.241 166 Q HN 0.211 nan 8.270 nan 0.000 0.485 167 N N 1.382 120.120 118.700 0.064 0.000 2.458 167 N HA -0.102 4.638 4.740 -0.000 0.000 0.258 167 N C 0.661 176.204 175.510 0.056 0.000 1.219 167 N CA -0.198 52.888 53.050 0.060 0.000 0.902 167 N CB 0.641 39.149 38.487 0.036 0.000 1.076 167 N HN 0.683 nan 8.380 nan 0.000 0.455 168 I N 4.293 124.882 120.570 0.033 0.000 2.236 168 I HA -0.336 3.834 4.170 -0.000 0.000 0.249 168 I C 1.309 177.421 176.117 -0.009 0.000 1.102 168 I CA 1.816 63.102 61.300 -0.024 0.000 1.365 168 I CB -0.379 37.478 38.000 -0.238 0.000 1.051 168 I HN 0.678 nan 8.210 nan 0.000 0.420 169 N N 0.060 118.756 118.700 -0.007 0.000 2.216 169 N HA -0.184 4.555 4.740 -0.000 0.000 0.183 169 N C 1.790 177.315 175.510 0.026 0.000 1.017 169 N CA 1.135 54.189 53.050 0.007 0.000 0.861 169 N CB -0.274 38.216 38.487 0.005 0.000 0.986 169 N HN 0.433 nan 8.380 nan 0.000 0.428 170 E N 1.585 121.803 120.200 0.030 0.000 2.072 170 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 170 E C 1.646 178.271 176.600 0.042 0.000 0.985 170 E CA 1.251 57.673 56.400 0.037 0.000 0.801 170 E CB 0.061 29.783 29.700 0.036 0.000 0.750 170 E HN 0.240 nan 8.360 nan 0.000 0.452 171 R N 0.005 120.530 120.500 0.042 0.000 2.096 171 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 171 R C 2.544 178.870 176.300 0.044 0.000 1.127 171 R CA 1.521 57.642 56.100 0.036 0.000 0.968 171 R CB -0.472 29.851 30.300 0.039 0.000 0.861 171 R HN 0.325 nan 8.270 nan 0.000 0.440 172 I N 0.845 121.444 120.570 0.049 0.000 2.439 172 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 172 I C 2.699 178.862 176.117 0.077 0.000 1.139 172 I CA 0.885 62.221 61.300 0.059 0.000 1.438 172 I CB -0.155 37.874 38.000 0.048 0.000 1.085 172 I HN 0.056 nan 8.210 nan 0.000 0.427 173 K N 1.326 121.767 120.400 0.070 0.000 2.001 173 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 173 K C 2.112 178.774 176.600 0.103 0.000 1.048 173 K CA 1.521 57.858 56.287 0.082 0.000 0.932 173 K CB -0.352 32.186 32.500 0.065 0.000 0.715 173 K HN 0.287 nan 8.250 nan 0.000 0.437 174 L N 0.452 121.729 121.223 0.089 0.000 2.083 174 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 174 L C 2.683 179.638 176.870 0.142 0.000 1.083 174 L CA 0.980 55.883 54.840 0.104 0.000 0.752 174 L CB -0.397 41.705 42.059 0.071 0.000 0.899 174 L HN 0.203 nan 8.230 nan 0.000 0.433 175 M N 0.188 119.857 119.600 0.115 0.000 2.175 175 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 175 M C 1.894 178.329 176.300 0.225 0.000 1.063 175 M CA 1.715 57.100 55.300 0.141 0.000 1.119 175 M CB -0.481 32.162 32.600 0.071 0.000 1.377 175 M HN 0.128 nan 8.290 nan 0.000 0.415 176 N N 0.004 118.832 118.700 0.213 0.000 2.216 176 N HA -0.138 4.601 4.740 -0.000 0.000 0.183 176 N C 1.657 177.337 175.510 0.283 0.000 1.017 176 N CA 1.086 54.312 53.050 0.295 0.000 0.861 176 N CB -0.331 38.330 38.487 0.290 0.000 0.986 176 N HN 0.299 nan 8.380 nan 0.000 0.428 177 K N 1.044 121.578 120.400 0.222 0.000 2.057 177 K HA -0.055 4.264 4.320 -0.000 0.000 0.206 177 K C 1.859 178.566 176.600 0.179 0.000 1.050 177 K CA 0.776 57.176 56.287 0.188 0.000 0.935 177 K CB -0.736 31.858 32.500 0.156 0.000 0.715 177 K HN 0.100 nan 8.250 nan 0.000 0.439 178 F N 0.848 120.852 119.950 0.089 0.000 2.126 178 F HA -0.165 4.361 4.527 -0.000 0.000 0.299 178 F C 1.854 177.718 175.800 0.107 0.000 1.096 178 F CA 1.906 59.958 58.000 0.086 0.000 1.255 178 F CB -0.601 38.422 39.000 0.039 0.000 0.997 178 F HN 0.017 nan 8.300 nan 0.000 0.479 179 S N 0.006 115.664 115.700 -0.070 0.000 2.382 179 S HA -0.263 4.207 4.470 -0.000 0.000 0.228 179 S C 1.970 176.418 174.600 -0.254 0.000 1.027 179 S CA 1.356 59.409 58.200 -0.245 0.000 0.991 179 S CB -0.514 62.390 63.200 -0.493 0.000 0.823 179 S HN 0.600 nan 8.310 nan 0.000 0.469 180 Q N 0.658 120.408 119.800 -0.084 0.000 2.020 180 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 180 Q C 2.122 178.136 176.000 0.023 0.000 0.982 180 Q CA 1.335 57.197 55.803 0.099 0.000 0.838 180 Q CB -0.226 28.652 28.738 0.233 0.000 0.899 180 Q HN 0.507 nan 8.270 nan 0.000 0.423 181 I N 0.117 120.677 120.570 -0.016 0.000 2.127 181 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 181 I C 2.222 178.283 176.117 -0.093 0.000 1.075 181 I CA 1.339 62.617 61.300 -0.036 0.000 1.334 181 I CB -0.374 37.618 38.000 -0.013 0.000 1.040 181 I HN 0.256 nan 8.210 nan 0.000 0.405 182 F N 0.797 120.512 119.950 -0.393 0.000 2.126 182 F HA -0.258 4.268 4.527 -0.000 0.000 0.299 182 F C 2.175 177.764 175.800 -0.350 0.000 1.096 182 F CA 1.536 59.282 58.000 -0.422 0.000 1.255 182 F CB -0.091 38.497 39.000 -0.688 0.000 0.997 182 F HN -0.065 nan 8.300 nan 0.000 0.479 183 L N 0.487 121.665 121.223 -0.076 0.000 2.217 183 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 183 L C 2.134 178.938 176.870 -0.111 0.000 1.107 183 L CA 1.401 56.150 54.840 -0.151 0.000 0.783 183 L CB -1.270 40.771 42.059 -0.030 0.000 0.919 183 L HN 0.261 nan 8.230 nan 0.000 0.442 184 N N -0.578 118.077 118.700 -0.076 0.000 2.270 184 N HA -0.114 4.625 4.740 -0.000 0.000 0.181 184 N C 1.683 177.119 175.510 -0.123 0.000 1.016 184 N CA 1.008 54.027 53.050 -0.051 0.000 0.870 184 N CB 0.108 38.587 38.487 -0.014 0.000 0.979 184 N HN 0.404 nan 8.380 nan 0.000 0.431 185 G N 0.650 109.318 108.800 -0.220 0.000 2.679 185 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.212 185 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.212 185 G C 1.495 176.197 174.900 -0.329 0.000 1.137 185 G CA -0.019 44.918 45.100 -0.272 0.000 0.787 185 G HN 0.245 nan 8.290 nan 0.000 0.534 186 L N 0.614 121.626 121.223 -0.352 0.000 2.446 186 L HA 0.188 4.528 4.340 -0.000 0.000 0.219 186 L C 1.505 178.274 176.870 -0.168 0.000 1.116 186 L CA 0.361 54.990 54.840 -0.351 0.000 0.844 186 L CB -0.025 41.739 42.059 -0.491 0.000 0.970 186 L HN 0.354 nan 8.230 nan 0.000 0.457 187 S N 0.000 115.642 115.700 -0.097 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 187 S CB 0.000 63.223 63.200 0.039 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517