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 1xdc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPXD XGALEPHINA QIMQLHHSKH HAAXVNNLNV TEEKXQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAXXLQXK NVRPDXLKAI WNVINWENVT ERXMACKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.460 176.600 -0.233 0.000 0.988 1 K CA 0.000 56.154 56.287 -0.221 0.000 0.838 1 K CB 0.000 32.440 32.500 -0.101 0.000 1.064 2 H N 0.875 119.927 119.070 -0.030 0.000 2.836 2 H HA 0.177 4.734 4.556 0.002 0.000 0.368 2 H C 0.272 175.537 175.328 -0.104 0.000 1.164 2 H CA 0.672 56.688 56.048 -0.053 0.000 1.425 2 H CB 1.203 30.883 29.762 -0.137 0.000 1.414 2 H HN 0.703 nan 8.280 nan 0.000 0.614 3 S N 0.894 116.615 115.700 0.034 0.000 2.579 3 S HA 0.321 4.793 4.470 0.002 0.000 0.272 3 S C -0.875 173.705 174.600 -0.033 0.000 1.141 3 S CA -1.141 57.042 58.200 -0.027 0.000 0.843 3 S CB 1.896 65.101 63.200 0.009 0.000 1.122 3 S HN 0.376 nan 8.310 nan 0.000 0.468 4 L N 3.421 124.584 121.223 -0.100 0.000 2.342 4 L HA 0.473 4.815 4.340 0.002 0.000 0.285 4 L C -2.113 174.754 176.870 -0.005 0.000 1.095 4 L CA -1.369 53.371 54.840 -0.166 0.000 0.843 4 L CB -0.032 41.861 42.059 -0.277 0.000 1.201 4 L HN 0.576 nan 8.230 nan 0.000 0.445 5 P HA 0.143 nan 4.420 nan 0.000 0.271 5 P C -1.011 176.434 177.300 0.241 0.000 1.218 5 P CA -0.327 62.887 63.100 0.190 0.000 0.780 5 P CB 0.773 32.634 31.700 0.269 0.000 0.901 6 D N 1.118 121.606 120.400 0.146 0.000 2.344 6 D HA 0.233 4.875 4.640 0.002 0.000 0.244 6 D C 0.506 176.794 176.300 -0.019 0.000 1.134 6 D CA -0.155 53.883 54.000 0.063 0.000 0.930 6 D CB 0.391 41.191 40.800 -0.001 0.000 1.175 6 D HN 0.255 nan 8.370 nan 0.000 0.437 7 L N 1.925 122.989 121.223 -0.265 0.000 2.397 7 L HA 0.285 4.626 4.340 0.002 0.000 0.271 7 L C -1.491 175.294 176.870 -0.142 0.000 1.148 7 L CA -1.410 53.253 54.840 -0.295 0.000 0.825 7 L CB 0.049 41.781 42.059 -0.546 0.000 1.117 7 L HN 0.243 nan 8.230 nan 0.000 0.456 13 A N 0.268 123.063 122.820 -0.041 0.000 2.248 13 A HA 0.433 4.754 4.320 0.002 0.000 0.210 13 A C 1.714 179.294 177.584 -0.007 0.000 1.174 13 A CA 0.805 52.824 52.037 -0.029 0.000 0.750 13 A CB -0.250 18.726 19.000 -0.041 0.000 0.780 13 A HN 0.427 nan 8.150 nan 0.000 0.478 14 L N -0.703 120.520 121.223 -0.001 0.000 2.766 14 L HA 0.170 4.511 4.340 0.002 0.000 0.242 14 L C 0.101 176.992 176.870 0.034 0.000 1.136 14 L CA -0.333 54.532 54.840 0.042 0.000 0.933 14 L CB 0.037 42.120 42.059 0.039 0.000 1.241 14 L HN 0.217 nan 8.230 nan 0.000 0.522 15 E N 2.249 122.433 120.200 -0.026 0.000 2.418 15 E HA 0.033 4.384 4.350 0.002 0.000 0.261 15 E C -1.419 175.042 176.600 -0.232 0.000 1.070 15 E CA -0.876 55.470 56.400 -0.091 0.000 0.931 15 E CB 0.912 30.573 29.700 -0.064 0.000 0.954 15 E HN 0.034 nan 8.360 nan 0.000 0.439 16 P HA 0.007 nan 4.420 nan 0.000 0.255 16 P C 0.638 177.824 177.300 -0.190 0.000 1.248 16 P CA 0.500 63.455 63.100 -0.242 0.000 0.807 16 P CB 0.295 31.873 31.700 -0.203 0.000 1.150 17 H N 0.985 120.071 119.070 0.027 0.000 2.390 17 H HA 0.029 4.586 4.556 0.001 0.000 0.298 17 H C 0.971 176.316 175.328 0.028 0.000 1.106 17 H CA 0.988 57.053 56.048 0.029 0.000 1.297 17 H CB -0.077 29.703 29.762 0.030 0.000 1.375 17 H HN 0.262 nan 8.280 nan 0.000 0.509 18 I N 2.435 123.073 120.570 0.113 0.000 2.563 18 I HA 0.021 4.192 4.170 0.002 0.000 0.281 18 I C -0.438 175.714 176.117 0.057 0.000 1.110 18 I CA -0.967 60.389 61.300 0.093 0.000 1.073 18 I CB 1.468 39.539 38.000 0.119 0.000 1.215 18 I HN 0.066 nan 8.210 nan 0.000 0.460 19 N N 4.700 123.426 118.700 0.043 0.000 2.305 19 N HA 0.038 4.779 4.740 0.002 0.000 0.232 19 N C 1.129 176.659 175.510 0.033 0.000 1.274 19 N CA 0.482 53.548 53.050 0.025 0.000 0.870 19 N CB 0.843 39.344 38.487 0.023 0.000 1.105 19 N HN 0.628 nan 8.380 nan 0.000 0.436 20 A N 0.298 123.127 122.820 0.015 0.000 1.933 20 A HA -0.263 4.058 4.320 0.002 0.000 0.218 20 A C 2.119 179.719 177.584 0.026 0.000 1.175 20 A CA 1.788 53.830 52.037 0.009 0.000 0.628 20 A CB -1.074 17.922 19.000 -0.007 0.000 0.814 20 A HN 0.900 nan 8.150 nan 0.000 0.444 21 Q N -0.465 119.354 119.800 0.033 0.000 2.096 21 Q HA -0.182 4.160 4.340 0.002 0.000 0.204 21 Q C 1.864 177.911 176.000 0.078 0.000 0.982 21 Q CA 1.791 57.621 55.803 0.045 0.000 0.850 21 Q CB -0.199 28.563 28.738 0.040 0.000 0.901 21 Q HN 0.581 nan 8.270 nan 0.000 0.422 22 I N 0.540 121.167 120.570 0.094 0.000 2.113 22 I HA -0.286 3.885 4.170 0.002 0.000 0.238 22 I C 2.362 178.608 176.117 0.214 0.000 1.070 22 I CA 1.312 62.700 61.300 0.147 0.000 1.332 22 I CB -1.286 36.803 38.000 0.148 0.000 1.044 22 I HN 0.402 nan 8.210 nan 0.000 0.402 23 M N 0.057 119.757 119.600 0.167 0.000 2.144 23 M HA -0.254 4.227 4.480 0.002 0.000 0.260 23 M C 2.234 178.583 176.300 0.082 0.000 1.067 23 M CA 1.614 56.988 55.300 0.124 0.000 1.095 23 M CB -1.452 31.150 32.600 0.003 0.000 1.365 23 M HN 0.392 nan 8.290 nan 0.000 0.406 24 Q N 0.285 120.124 119.800 0.065 0.000 2.016 24 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 24 Q C 2.201 178.268 176.000 0.111 0.000 0.978 24 Q CA 1.267 57.101 55.803 0.052 0.000 0.833 24 Q CB 0.020 28.774 28.738 0.027 0.000 0.895 24 Q HN 0.475 nan 8.270 nan 0.000 0.427 25 L N -0.726 120.578 121.223 0.136 0.000 2.017 25 L HA -0.215 4.126 4.340 0.002 0.000 0.208 25 L C 2.523 179.566 176.870 0.288 0.000 1.073 25 L CA 1.612 56.537 54.840 0.142 0.000 0.745 25 L CB -0.650 41.493 42.059 0.141 0.000 0.894 25 L HN 0.434 nan 8.230 nan 0.000 0.432 26 H N -1.564 117.679 119.070 0.288 0.000 2.352 26 H HA -0.247 4.310 4.556 0.002 0.000 0.299 26 H C 2.420 177.997 175.328 0.415 0.000 1.097 26 H CA 1.739 58.022 56.048 0.392 0.000 1.311 26 H CB 0.239 30.285 29.762 0.472 0.000 1.377 26 H HN 0.354 nan 8.280 nan 0.000 0.504 27 H N -0.201 119.013 119.070 0.240 0.000 2.306 27 H HA -0.069 4.490 4.556 0.004 0.000 0.307 27 H C 2.501 177.877 175.328 0.080 0.000 1.061 27 H CA 1.649 57.743 56.048 0.076 0.000 1.359 27 H CB -0.077 29.456 29.762 -0.381 0.000 1.407 27 H HN 0.438 nan 8.280 nan 0.000 0.517 28 S N 0.375 116.155 115.700 0.134 0.000 2.423 28 S HA -0.043 4.428 4.470 0.002 0.000 0.231 28 S C 1.785 176.358 174.600 -0.045 0.000 1.014 28 S CA 0.705 58.925 58.200 0.034 0.000 0.965 28 S CB 0.150 63.394 63.200 0.074 0.000 0.785 28 S HN 0.241 nan 8.310 nan 0.000 0.495 29 K N 0.602 120.973 120.400 -0.048 0.000 2.216 29 K HA 0.257 4.578 4.320 0.002 0.000 0.207 29 K C 2.202 178.681 176.600 -0.202 0.000 1.041 29 K CA 0.898 57.092 56.287 -0.156 0.000 0.966 29 K CB -1.084 31.265 32.500 -0.252 0.000 0.955 29 K HN 0.430 nan 8.250 nan 0.000 0.468 30 H N 0.599 119.623 119.070 -0.076 0.000 2.256 30 H HA -0.113 4.444 4.556 0.002 0.000 0.299 30 H C 2.235 177.454 175.328 -0.181 0.000 1.071 30 H CA 1.835 57.775 56.048 -0.181 0.000 1.280 30 H CB -0.433 29.142 29.762 -0.310 0.000 1.370 30 H HN 0.436 nan 8.280 nan 0.000 0.490 31 H N 0.374 119.360 119.070 -0.140 0.000 2.353 31 H HA -0.085 4.472 4.556 0.002 0.000 0.300 31 H C 2.261 177.501 175.328 -0.146 0.000 1.090 31 H CA 0.819 56.746 56.048 -0.201 0.000 1.327 31 H CB 0.236 30.000 29.762 0.003 0.000 1.383 31 H HN 0.351 nan 8.280 nan 0.000 0.508 32 A N 1.580 124.346 122.820 -0.090 0.000 1.908 32 A HA -0.045 4.276 4.320 0.002 0.000 0.218 32 A C 1.677 179.200 177.584 -0.102 0.000 1.181 32 A CA 1.073 53.017 52.037 -0.155 0.000 0.627 32 A CB -0.993 17.923 19.000 -0.139 0.000 0.818 32 A HN 0.560 nan 8.150 nan 0.000 0.445 36 N N 2.007 120.653 118.700 -0.090 0.000 2.061 36 N HA -0.157 4.585 4.740 0.002 0.000 0.193 36 N C 1.300 176.798 175.510 -0.021 0.000 1.030 36 N CA 2.040 55.059 53.050 -0.051 0.000 0.856 36 N CB -0.423 38.038 38.487 -0.043 0.000 1.023 36 N HN 0.553 nan 8.380 nan 0.000 0.424 37 N N 0.948 119.644 118.700 -0.008 0.000 2.396 37 N HA -0.084 4.657 4.740 0.002 0.000 0.180 37 N C 1.799 177.327 175.510 0.029 0.000 1.028 37 N CA 0.202 53.267 53.050 0.025 0.000 0.893 37 N CB -0.187 38.336 38.487 0.059 0.000 0.967 37 N HN 0.195 nan 8.380 nan 0.000 0.440 38 L N 1.880 123.104 121.223 0.003 0.000 2.027 38 L HA -0.012 4.329 4.340 0.002 0.000 0.206 38 L C 1.613 178.519 176.870 0.061 0.000 1.074 38 L CA 1.658 56.505 54.840 0.012 0.000 0.745 38 L CB -0.861 41.158 42.059 -0.066 0.000 0.898 38 L HN 0.015 nan 8.230 nan 0.000 0.433 39 N N -0.267 118.467 118.700 0.056 0.000 2.104 39 N HA -0.162 4.580 4.740 0.002 0.000 0.190 39 N C 1.895 177.432 175.510 0.044 0.000 1.024 39 N CA 1.829 54.920 53.050 0.068 0.000 0.853 39 N CB -0.496 38.006 38.487 0.025 0.000 1.008 39 N HN 0.316 nan 8.380 nan 0.000 0.424 40 V N 1.316 121.249 119.914 0.032 0.000 2.295 40 V HA -0.202 3.919 4.120 0.002 0.000 0.246 40 V C 2.266 178.383 176.094 0.038 0.000 1.049 40 V CA 1.845 64.162 62.300 0.029 0.000 1.024 40 V CB -1.019 30.820 31.823 0.026 0.000 0.648 40 V HN 0.350 nan 8.190 nan 0.000 0.447 41 T N -0.670 113.913 114.554 0.048 0.000 2.746 41 T HA -0.197 4.154 4.350 0.002 0.000 0.267 41 T C 1.836 176.567 174.700 0.053 0.000 1.039 41 T CA 1.572 63.704 62.100 0.053 0.000 1.142 41 T CB -0.236 68.671 68.868 0.064 0.000 0.866 41 T HN 0.553 nan 8.240 nan 0.000 0.444 42 E N 0.902 121.141 120.200 0.065 0.000 2.058 42 E HA -0.170 4.182 4.350 0.002 0.000 0.194 42 E C 2.393 179.020 176.600 0.045 0.000 0.997 42 E CA 1.148 57.589 56.400 0.069 0.000 0.801 42 E CB -0.081 29.682 29.700 0.105 0.000 0.746 42 E HN 0.612 nan 8.360 nan 0.000 0.450 43 E N 0.989 121.210 120.200 0.035 0.000 2.058 43 E HA -0.127 4.224 4.350 0.002 0.000 0.194 43 E C 0.781 177.394 176.600 0.022 0.000 0.997 43 E CA 0.824 57.238 56.400 0.022 0.000 0.801 43 E CB -0.016 29.694 29.700 0.016 0.000 0.746 43 E HN 0.161 nan 8.360 nan 0.000 0.450 47 E N 0.682 120.890 120.200 0.014 0.000 2.077 47 E HA -0.089 4.262 4.350 0.002 0.000 0.193 47 E C 1.625 178.232 176.600 0.012 0.000 0.989 47 E CA 1.225 57.632 56.400 0.011 0.000 0.800 47 E CB -0.060 29.646 29.700 0.011 0.000 0.746 47 E HN 0.447 nan 8.360 nan 0.000 0.452 48 A N 1.363 124.191 122.820 0.014 0.000 1.930 48 A HA -0.129 4.192 4.320 0.002 0.000 0.217 48 A C 2.171 179.763 177.584 0.013 0.000 1.175 48 A CA 0.837 52.882 52.037 0.014 0.000 0.627 48 A CB -0.420 18.589 19.000 0.016 0.000 0.815 48 A HN 0.190 nan 8.150 nan 0.000 0.443 49 L N -0.319 120.912 121.223 0.014 0.000 2.141 49 L HA -0.002 4.339 4.340 0.002 0.000 0.209 49 L C 2.631 179.507 176.870 0.010 0.000 1.094 49 L CA 1.863 56.711 54.840 0.013 0.000 0.763 49 L CB -0.670 41.398 42.059 0.015 0.000 0.908 49 L HN 0.340 nan 8.230 nan 0.000 0.437 50 A N -0.756 122.070 122.820 0.010 0.000 1.933 50 A HA -0.199 4.123 4.320 0.002 0.000 0.218 50 A C 2.227 179.816 177.584 0.007 0.000 1.175 50 A CA 1.750 53.792 52.037 0.008 0.000 0.628 50 A CB -0.406 18.599 19.000 0.007 0.000 0.814 50 A HN 0.494 nan 8.150 nan 0.000 0.444 51 K N -1.447 118.958 120.400 0.008 0.000 2.426 51 K HA 0.223 4.544 4.320 0.002 0.000 0.193 51 K C 0.929 177.533 176.600 0.007 0.000 1.028 51 K CA 0.436 56.727 56.287 0.007 0.000 1.047 51 K CB 0.013 32.517 32.500 0.007 0.000 0.821 51 K HN 0.633 nan 8.250 nan 0.000 0.513 52 G N 2.938 111.742 108.800 0.008 0.000 2.198 52 G HA2 -0.242 3.720 3.960 0.002 0.000 0.260 52 G HA3 -0.242 3.720 3.960 0.002 0.000 0.260 52 G C -0.491 174.414 174.900 0.008 0.000 1.025 52 G CA 0.298 45.402 45.100 0.008 0.000 0.769 52 G HN 0.370 nan 8.290 nan 0.000 0.507 53 D N 0.417 120.823 120.400 0.009 0.000 2.453 53 D HA 0.422 5.063 4.640 0.002 0.000 0.223 53 D C 1.668 177.975 176.300 0.010 0.000 1.183 53 D CA -0.048 53.957 54.000 0.009 0.000 0.933 53 D CB 0.821 41.626 40.800 0.010 0.000 1.038 53 D HN 0.043 nan 8.370 nan 0.000 0.513 54 V N 3.314 123.234 119.914 0.010 0.000 2.295 54 V HA -0.238 3.884 4.120 0.002 0.000 0.246 54 V C 2.473 178.574 176.094 0.011 0.000 1.049 54 V CA 1.850 64.156 62.300 0.010 0.000 1.024 54 V CB -0.791 31.037 31.823 0.009 0.000 0.648 54 V HN 0.534 nan 8.190 nan 0.000 0.447 55 T N 0.562 115.122 114.554 0.010 0.000 2.665 55 T HA -0.226 4.126 4.350 0.002 0.000 0.268 55 T C 2.065 176.772 174.700 0.012 0.000 1.035 55 T CA 1.877 63.983 62.100 0.010 0.000 1.151 55 T CB -0.490 68.383 68.868 0.009 0.000 0.862 55 T HN 0.590 nan 8.240 nan 0.000 0.438 56 A N 1.177 124.004 122.820 0.013 0.000 1.933 56 A HA -0.175 4.146 4.320 0.002 0.000 0.218 56 A C 2.282 179.877 177.584 0.018 0.000 1.175 56 A CA 1.593 53.639 52.037 0.015 0.000 0.628 56 A CB -0.610 18.398 19.000 0.014 0.000 0.814 56 A HN 0.580 nan 8.150 nan 0.000 0.444 57 Q N -0.534 119.277 119.800 0.017 0.000 2.050 57 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 57 Q C 2.083 178.096 176.000 0.021 0.000 0.980 57 Q CA 1.611 57.425 55.803 0.020 0.000 0.840 57 Q CB -0.335 28.414 28.738 0.018 0.000 0.898 57 Q HN 0.732 nan 8.270 nan 0.000 0.424 58 I N 0.737 121.318 120.570 0.018 0.000 2.226 58 I HA -0.269 3.902 4.170 0.002 0.000 0.245 58 I C 2.372 178.501 176.117 0.020 0.000 1.100 58 I CA 0.949 62.260 61.300 0.018 0.000 1.374 58 I CB -0.388 37.621 38.000 0.015 0.000 1.057 58 I HN 0.164 nan 8.210 nan 0.000 0.413 59 A N 0.443 123.274 122.820 0.019 0.000 2.070 59 A HA -0.108 4.214 4.320 0.002 0.000 0.220 59 A C 2.194 179.793 177.584 0.025 0.000 1.159 59 A CA 1.288 53.336 52.037 0.019 0.000 0.656 59 A CB -0.610 18.400 19.000 0.016 0.000 0.800 59 A HN 0.445 nan 8.150 nan 0.000 0.453 60 L N -1.065 120.176 121.223 0.029 0.000 2.509 60 L HA -0.063 4.278 4.340 0.002 0.000 0.222 60 L C 2.487 179.385 176.870 0.047 0.000 1.123 60 L CA 0.219 55.082 54.840 0.038 0.000 0.856 60 L CB -0.305 41.776 42.059 0.037 0.000 0.985 60 L HN 0.458 nan 8.230 nan 0.000 0.456 61 Q N 0.434 120.259 119.800 0.041 0.000 2.077 61 Q HA -0.218 4.124 4.340 0.002 0.000 0.206 61 Q C -0.424 175.614 176.000 0.064 0.000 0.989 61 Q CA 1.697 57.529 55.803 0.047 0.000 0.853 61 Q CB -1.147 27.614 28.738 0.037 0.000 0.907 61 Q HN 0.434 nan 8.270 nan 0.000 0.418 62 P HA -0.182 nan 4.420 nan 0.000 0.215 62 P C 0.959 178.333 177.300 0.123 0.000 1.157 62 P CA 1.965 65.107 63.100 0.069 0.000 0.868 62 P CB -0.129 31.588 31.700 0.029 0.000 0.788 63 A N -0.499 122.389 122.820 0.114 0.000 1.972 63 A HA -0.152 4.169 4.320 0.002 0.000 0.219 63 A C 2.134 179.819 177.584 0.169 0.000 1.169 63 A CA 1.128 53.264 52.037 0.165 0.000 0.635 63 A CB -1.576 17.493 19.000 0.116 0.000 0.810 63 A HN 0.119 nan 8.150 nan 0.000 0.446 64 L N -0.002 121.291 121.223 0.117 0.000 2.005 64 L HA -0.137 4.204 4.340 0.002 0.000 0.207 64 L C 2.301 179.229 176.870 0.097 0.000 1.072 64 L CA 2.684 57.578 54.840 0.090 0.000 0.744 64 L CB -1.001 41.097 42.059 0.066 0.000 0.895 64 L HN 0.542 nan 8.230 nan 0.000 0.433 65 K N -0.960 119.508 120.400 0.113 0.000 2.063 65 K HA -0.275 4.047 4.320 0.002 0.000 0.208 65 K C 2.265 178.972 176.600 0.178 0.000 1.048 65 K CA 1.935 58.291 56.287 0.116 0.000 0.928 65 K CB -0.434 32.135 32.500 0.115 0.000 0.713 65 K HN 0.262 nan 8.250 nan 0.000 0.442 66 F N 1.650 121.643 119.950 0.073 0.000 2.075 66 F HA -0.209 4.319 4.527 0.003 0.000 0.297 66 F C 1.952 177.808 175.800 0.094 0.000 1.113 66 F CA 1.566 59.631 58.000 0.110 0.000 1.218 66 F CB -0.095 38.981 39.000 0.127 0.000 0.984 66 F HN 0.132 nan 8.300 nan 0.000 0.472 67 N N 0.342 119.069 118.700 0.046 0.000 2.250 67 N HA -0.064 4.677 4.740 0.002 0.000 0.181 67 N C 2.010 177.490 175.510 -0.051 0.000 1.017 67 N CA 1.165 54.164 53.050 -0.085 0.000 0.866 67 N CB -0.844 37.659 38.487 0.027 0.000 0.985 67 N HN 0.449 nan 8.380 nan 0.000 0.429 68 G N 0.699 109.493 108.800 -0.010 0.000 2.404 68 G HA2 -0.162 3.799 3.960 0.002 0.000 0.215 68 G HA3 -0.162 3.799 3.960 0.002 0.000 0.215 68 G C 1.589 176.462 174.900 -0.044 0.000 1.174 68 G CA 1.064 46.146 45.100 -0.030 0.000 0.780 68 G HN 0.387 nan 8.290 nan 0.000 0.537 69 G N 0.857 109.627 108.800 -0.050 0.000 2.418 69 G HA2 0.041 4.003 3.960 0.002 0.000 0.217 69 G HA3 0.041 4.003 3.960 0.002 0.000 0.217 69 G C 1.804 176.619 174.900 -0.142 0.000 1.158 69 G CA 1.393 46.435 45.100 -0.096 0.000 0.771 69 G HN 0.594 nan 8.290 nan 0.000 0.545 70 G N 0.062 108.779 108.800 -0.138 0.000 2.440 70 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 70 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 70 G C 1.628 176.540 174.900 0.019 0.000 1.154 70 G CA 1.521 46.568 45.100 -0.089 0.000 0.767 70 G HN 0.547 nan 8.290 nan 0.000 0.552 71 H N 0.922 119.940 119.070 -0.086 0.000 2.293 71 H HA 0.048 4.605 4.556 0.002 0.000 0.300 71 H C 2.538 177.822 175.328 -0.072 0.000 1.082 71 H CA 1.571 57.632 56.048 0.022 0.000 1.308 71 H CB -0.380 29.379 29.762 -0.006 0.000 1.375 71 H HN 0.343 nan 8.280 nan 0.000 0.495 72 I N 0.326 120.755 120.570 -0.235 0.000 2.099 72 I HA -0.352 3.820 4.170 0.002 0.000 0.239 72 I C 2.166 178.059 176.117 -0.373 0.000 1.066 72 I CA 1.558 62.658 61.300 -0.333 0.000 1.324 72 I CB -0.415 37.421 38.000 -0.272 0.000 1.037 72 I HN 0.327 nan 8.210 nan 0.000 0.401 73 N N 0.360 118.784 118.700 -0.460 0.000 2.069 73 N HA -0.222 4.519 4.740 0.002 0.000 0.191 73 N C 1.825 176.834 175.510 -0.835 0.000 1.031 73 N CA 1.781 54.371 53.050 -0.766 0.000 0.852 73 N CB -0.797 36.886 38.487 -1.340 0.000 1.018 73 N HN 0.510 nan 8.380 nan 0.000 0.423 74 H N -0.035 118.608 119.070 -0.712 0.000 2.428 74 H HA 0.181 4.738 4.556 0.002 0.000 0.296 74 H C 2.141 176.811 175.328 -1.097 0.000 1.062 74 H CA 1.128 56.574 56.048 -1.003 0.000 1.350 74 H CB -0.019 28.988 29.762 -1.259 0.000 1.403 74 H HN 0.108 nan 8.280 nan 0.000 0.533 75 S N 0.102 115.519 115.700 -0.470 0.000 2.368 75 S HA -0.125 4.346 4.470 0.002 0.000 0.225 75 S C 2.158 176.696 174.600 -0.103 0.000 1.030 75 S CA 1.182 59.331 58.200 -0.085 0.000 0.999 75 S CB -0.166 62.986 63.200 -0.080 0.000 0.844 75 S HN 0.312 nan 8.310 nan 0.000 0.459 76 I N 0.213 120.687 120.570 -0.160 0.000 2.252 76 I HA -0.153 4.019 4.170 0.002 0.000 0.245 76 I C 2.126 178.245 176.117 0.004 0.000 1.102 76 I CA 1.078 62.357 61.300 -0.034 0.000 1.385 76 I CB -0.353 37.671 38.000 0.040 0.000 1.064 76 I HN 0.205 nan 8.210 nan 0.000 0.414 77 F N 1.064 120.824 119.950 -0.317 0.000 2.161 77 F HA -0.238 4.292 4.527 0.005 0.000 0.300 77 F C 2.076 177.832 175.800 -0.073 0.000 1.089 77 F CA 1.367 59.198 58.000 -0.282 0.000 1.282 77 F CB -0.597 38.135 39.000 -0.446 0.000 1.010 77 F HN 0.074 nan 8.300 nan 0.000 0.485 78 W N -0.074 121.242 121.300 0.027 0.000 2.363 78 W HA -0.205 4.457 4.660 0.003 0.000 0.296 78 W C 2.626 179.088 176.519 -0.094 0.000 1.212 78 W CA 1.095 58.404 57.345 -0.060 0.000 1.260 78 W CB -0.981 28.530 29.460 0.084 0.000 1.131 78 W HN 0.067 nan 8.180 nan 0.000 0.530 79 T N -2.931 111.727 114.554 0.173 0.000 3.023 79 T HA -0.050 4.301 4.350 0.002 0.000 0.266 79 T C 1.136 175.837 174.700 0.001 0.000 1.093 79 T CA 1.114 63.263 62.100 0.082 0.000 1.129 79 T CB -0.674 68.242 68.868 0.080 0.000 0.899 79 T HN 0.226 nan 8.240 nan 0.000 0.491 80 N N 0.312 118.983 118.700 -0.049 0.000 2.494 80 N HA 0.223 4.964 4.740 0.002 0.000 0.182 80 N C -0.072 175.303 175.510 -0.224 0.000 1.076 80 N CA 0.117 53.091 53.050 -0.125 0.000 0.908 80 N CB 0.008 38.436 38.487 -0.099 0.000 0.967 80 N HN 0.417 nan 8.380 nan 0.000 0.449 81 L N -0.653 120.440 121.223 -0.218 0.000 2.319 81 L HA 0.568 4.910 4.340 0.002 0.000 0.267 81 L C -0.210 176.596 176.870 -0.107 0.000 1.011 81 L CA -0.680 54.029 54.840 -0.218 0.000 0.818 81 L CB 1.994 43.869 42.059 -0.306 0.000 1.316 81 L HN -0.200 nan 8.230 nan 0.000 0.432 82 S N 0.053 115.705 115.700 -0.080 0.000 2.580 82 S HA 0.339 4.810 4.470 0.002 0.000 0.281 82 S C -2.480 172.114 174.600 -0.009 0.000 1.129 82 S CA -0.722 57.457 58.200 -0.036 0.000 0.862 82 S CB 1.813 65.000 63.200 -0.021 0.000 1.090 82 S HN 0.430 nan 8.310 nan 0.000 0.451 83 P HA 0.025 nan 4.420 nan 0.000 0.226 83 P C 0.276 177.599 177.300 0.037 0.000 1.153 83 P CA 0.798 63.913 63.100 0.024 0.000 0.777 83 P CB -0.113 31.593 31.700 0.010 0.000 0.794 84 N N -0.095 118.622 118.700 0.029 0.000 2.276 84 N HA 0.092 4.834 4.740 0.002 0.000 0.212 84 N C 1.209 176.752 175.510 0.054 0.000 1.127 84 N CA 0.190 53.264 53.050 0.041 0.000 0.834 84 N CB 0.331 38.838 38.487 0.033 0.000 1.014 84 N HN 0.162 nan 8.380 nan 0.000 0.491 85 G N -0.570 108.257 108.800 0.046 0.000 2.509 85 G HA2 0.580 4.541 3.960 0.002 0.000 0.269 85 G HA3 0.580 4.541 3.960 0.002 0.000 0.269 85 G C 0.385 175.350 174.900 0.107 0.000 1.416 85 G CA 0.179 45.312 45.100 0.055 0.000 1.052 85 G HN 0.329 nan 8.290 nan 0.000 0.542 86 G N -2.969 105.924 108.800 0.156 0.000 2.655 86 G HA2 0.514 4.475 3.960 0.002 0.000 0.680 86 G HA3 0.514 4.475 3.960 0.002 0.000 0.680 86 G C 0.791 175.892 174.900 0.336 0.000 1.302 86 G CA 0.387 45.622 45.100 0.224 0.000 0.872 86 G HN 2.748 nan 8.290 nan 0.000 0.540 87 G N -0.691 108.270 108.800 0.268 0.000 2.539 87 G HA2 0.155 4.117 3.960 0.002 0.000 0.256 87 G HA3 0.155 4.117 3.960 0.002 0.000 0.256 87 G C -0.069 174.861 174.900 0.051 0.000 1.233 87 G CA 1.135 46.324 45.100 0.148 0.000 0.936 87 G HN 1.605 nan 8.290 nan 0.000 0.571 88 E N 1.096 121.118 120.200 -0.296 0.000 2.336 88 E HA 0.563 4.915 4.350 0.002 0.000 0.267 88 E C -2.329 173.774 176.600 -0.828 0.000 0.906 88 E CA -1.613 54.220 56.400 -0.945 0.000 0.781 88 E CB 2.666 31.724 29.700 -1.070 0.000 1.261 88 E HN 0.494 nan 8.360 nan 0.000 0.436 89 P HA 0.199 nan 4.420 nan 0.000 0.276 89 P C -1.093 175.984 177.300 -0.372 0.000 1.252 89 P CA -0.320 62.434 63.100 -0.576 0.000 0.802 89 P CB 1.238 32.578 31.700 -0.600 0.000 1.035 90 K N -0.536 119.754 120.400 -0.183 0.000 2.378 90 K HA 0.628 4.949 4.320 0.002 0.000 0.244 90 K C 0.371 176.922 176.600 -0.081 0.000 1.039 90 K CA -0.549 55.658 56.287 -0.134 0.000 0.863 90 K CB 1.169 33.615 32.500 -0.090 0.000 1.326 90 K HN 0.764 nan 8.250 nan 0.000 0.460 91 G N 1.034 109.797 108.800 -0.063 0.000 2.552 91 G HA2 -0.342 3.619 3.960 0.002 0.000 0.265 91 G HA3 -0.342 3.619 3.960 0.002 0.000 0.265 91 G C 0.664 175.544 174.900 -0.032 0.000 1.234 91 G CA 0.540 45.617 45.100 -0.037 0.000 0.944 91 G HN 0.742 nan 8.290 nan 0.000 0.568 92 E N -0.327 119.863 120.200 -0.016 0.000 2.085 92 E HA -0.097 4.254 4.350 0.002 0.000 0.194 92 E C 2.667 179.268 176.600 0.002 0.000 0.994 92 E CA 1.198 57.596 56.400 -0.004 0.000 0.801 92 E CB -0.056 29.645 29.700 0.001 0.000 0.743 92 E HN 0.411 nan 8.360 nan 0.000 0.453 93 L N 0.858 122.080 121.223 -0.001 0.000 1.989 93 L HA -0.222 4.120 4.340 0.002 0.000 0.211 93 L C 2.537 179.389 176.870 -0.030 0.000 1.071 93 L CA 1.004 55.850 54.840 0.010 0.000 0.749 93 L CB -0.188 41.890 42.059 0.031 0.000 0.890 93 L HN 0.213 nan 8.230 nan 0.000 0.431 94 L N 0.098 121.271 121.223 -0.084 0.000 2.042 94 L HA -0.252 4.089 4.340 0.002 0.000 0.210 94 L C 2.307 179.153 176.870 -0.040 0.000 1.076 94 L CA 1.829 56.599 54.840 -0.115 0.000 0.749 94 L CB -0.565 41.391 42.059 -0.172 0.000 0.893 94 L HN 0.276 nan 8.230 nan 0.000 0.432 95 E N -0.563 119.623 120.200 -0.023 0.000 2.110 95 E HA -0.200 4.151 4.350 0.002 0.000 0.193 95 E C 2.180 178.794 176.600 0.024 0.000 0.988 95 E CA 1.064 57.465 56.400 0.001 0.000 0.804 95 E CB -0.281 29.419 29.700 0.001 0.000 0.745 95 E HN 0.673 nan 8.360 nan 0.000 0.458 96 A N 1.412 124.254 122.820 0.038 0.000 1.902 96 A HA -0.181 4.140 4.320 0.002 0.000 0.217 96 A C 2.116 179.747 177.584 0.077 0.000 1.181 96 A CA 1.013 53.090 52.037 0.066 0.000 0.623 96 A CB -0.408 18.657 19.000 0.108 0.000 0.818 96 A HN 0.109 nan 8.150 nan 0.000 0.443 97 I N 0.149 120.775 120.570 0.094 0.000 2.127 97 I HA -0.250 3.921 4.170 0.002 0.000 0.241 97 I C 2.280 178.531 176.117 0.224 0.000 1.075 97 I CA 1.862 63.279 61.300 0.196 0.000 1.334 97 I CB -1.356 36.670 38.000 0.043 0.000 1.040 97 I HN 0.372 nan 8.210 nan 0.000 0.405 98 K N 0.008 120.484 120.400 0.127 0.000 2.103 98 K HA -0.205 4.116 4.320 0.002 0.000 0.207 98 K C 2.249 178.886 176.600 0.062 0.000 1.048 98 K CA 1.197 57.547 56.287 0.105 0.000 0.930 98 K CB -0.184 32.352 32.500 0.061 0.000 0.716 98 K HN 0.240 nan 8.250 nan 0.000 0.444 99 R N 1.242 121.759 120.500 0.029 0.000 2.075 99 R HA -0.159 4.182 4.340 0.002 0.000 0.230 99 R C 1.423 177.670 176.300 -0.087 0.000 1.140 99 R CA 2.120 58.212 56.100 -0.014 0.000 0.928 99 R CB -0.099 30.198 30.300 -0.005 0.000 0.834 99 R HN 0.146 nan 8.270 nan 0.000 0.429 100 D N -0.836 119.451 120.400 -0.188 0.000 2.224 100 D HA -0.100 4.542 4.640 0.002 0.000 0.205 100 D C 1.144 177.018 176.300 -0.711 0.000 0.965 100 D CA 1.148 54.840 54.000 -0.514 0.000 0.852 100 D CB 0.107 40.452 40.800 -0.757 0.000 0.947 100 D HN 0.308 nan 8.370 nan 0.000 0.494 101 F N -1.227 118.743 119.950 0.035 0.000 2.706 101 F HA 0.349 4.877 4.527 0.002 0.000 0.313 101 F C 1.904 177.731 175.800 0.045 0.000 1.096 101 F CA 0.108 58.144 58.000 0.060 0.000 1.219 101 F CB 1.174 40.262 39.000 0.146 0.000 1.051 101 F HN 0.027 nan 8.300 nan 0.000 0.568 102 G N 0.706 109.593 108.800 0.145 0.000 2.659 102 G HA2 -0.228 3.734 3.960 0.002 0.000 0.212 102 G HA3 -0.228 3.734 3.960 0.002 0.000 0.212 102 G C 0.268 175.233 174.900 0.108 0.000 1.226 102 G CA 0.097 45.257 45.100 0.099 0.000 0.739 102 G HN 0.756 nan 8.290 nan 0.000 0.528 103 S N -1.142 114.648 115.700 0.150 0.000 2.588 103 S HA 0.634 5.106 4.470 0.002 0.000 0.269 103 S C 0.322 175.036 174.600 0.190 0.000 1.157 103 S CA 0.418 58.701 58.200 0.138 0.000 0.824 103 S CB 1.323 64.577 63.200 0.089 0.000 1.126 103 S HN 1.336 nan 8.310 nan 0.000 0.464 104 F N 1.810 121.777 119.950 0.027 0.000 2.161 104 F HA -0.076 4.453 4.527 0.003 0.000 0.300 104 F C 1.777 177.598 175.800 0.035 0.000 1.089 104 F CA 2.224 60.239 58.000 0.025 0.000 1.282 104 F CB -0.420 38.527 39.000 -0.089 0.000 1.010 104 F HN 0.735 nan 8.300 nan 0.000 0.485 105 D N 0.381 120.764 120.400 -0.029 0.000 2.097 105 D HA -0.195 4.446 4.640 0.002 0.000 0.195 105 D C 2.171 178.342 176.300 -0.215 0.000 0.989 105 D CA 1.525 55.416 54.000 -0.181 0.000 0.827 105 D CB -0.321 40.442 40.800 -0.063 0.000 0.966 105 D HN 0.369 nan 8.370 nan 0.000 0.456 106 K N 0.100 120.455 120.400 -0.075 0.000 2.097 106 K HA -0.141 4.181 4.320 0.002 0.000 0.206 106 K C 2.081 178.618 176.600 -0.106 0.000 1.049 106 K CA 0.574 56.833 56.287 -0.047 0.000 0.933 106 K CB -0.276 32.259 32.500 0.059 0.000 0.717 106 K HN 0.094 nan 8.250 nan 0.000 0.442 107 F N 2.552 122.352 119.950 -0.251 0.000 2.069 107 F HA -0.230 4.298 4.527 0.001 0.000 0.298 107 F C 1.749 177.276 175.800 -0.455 0.000 1.113 107 F CA 1.615 59.325 58.000 -0.484 0.000 1.214 107 F CB -0.180 38.523 39.000 -0.496 0.000 0.978 107 F HN -0.172 nan 8.300 nan 0.000 0.474 108 K N 0.139 119.933 120.400 -1.009 0.000 2.032 108 K HA -0.265 4.056 4.320 0.002 0.000 0.209 108 K C 2.174 178.438 176.600 -0.560 0.000 1.048 108 K CA 1.961 57.578 56.287 -1.115 0.000 0.927 108 K CB -0.497 31.168 32.500 -1.391 0.000 0.712 108 K HN 0.440 nan 8.250 nan 0.000 0.441 109 E N 1.165 121.119 120.200 -0.410 0.000 2.160 109 E HA -0.219 4.133 4.350 0.002 0.000 0.195 109 E C 1.609 178.102 176.600 -0.178 0.000 0.991 109 E CA 1.428 57.695 56.400 -0.222 0.000 0.810 109 E CB 0.212 29.816 29.700 -0.160 0.000 0.742 109 E HN 0.204 nan 8.360 nan 0.000 0.466 110 K N -0.108 120.149 120.400 -0.239 0.000 2.031 110 K HA -0.112 4.209 4.320 0.002 0.000 0.205 110 K C 2.145 178.635 176.600 -0.184 0.000 1.049 110 K CA 0.847 57.032 56.287 -0.169 0.000 0.939 110 K CB -0.143 32.273 32.500 -0.139 0.000 0.717 110 K HN 0.104 nan 8.250 nan 0.000 0.438 111 L N 1.405 122.426 121.223 -0.337 0.000 2.141 111 L HA -0.110 4.232 4.340 0.002 0.000 0.209 111 L C 1.914 178.726 176.870 -0.098 0.000 1.094 111 L CA 1.886 56.592 54.840 -0.224 0.000 0.763 111 L CB -0.638 41.209 42.059 -0.353 0.000 0.908 111 L HN 0.100 nan 8.230 nan 0.000 0.437 112 T N -0.222 114.310 114.554 -0.035 0.000 2.746 112 T HA -0.129 4.223 4.350 0.002 0.000 0.267 112 T C 1.909 176.590 174.700 -0.032 0.000 1.039 112 T CA 1.297 63.409 62.100 0.021 0.000 1.142 112 T CB -0.423 68.499 68.868 0.090 0.000 0.866 112 T HN 0.515 nan 8.240 nan 0.000 0.444 113 A N 1.476 124.269 122.820 -0.045 0.000 1.877 113 A HA 0.168 4.490 4.320 0.002 0.000 0.216 113 A C 2.653 180.218 177.584 -0.032 0.000 1.186 113 A CA 1.816 53.831 52.037 -0.036 0.000 0.620 113 A CB -1.145 17.835 19.000 -0.033 0.000 0.822 113 A HN 0.497 nan 8.150 nan 0.000 0.443 114 A N -0.554 122.248 122.820 -0.030 0.000 1.902 114 A HA -0.080 4.241 4.320 0.002 0.000 0.217 114 A C 2.445 180.011 177.584 -0.030 0.000 1.181 114 A CA 2.164 54.194 52.037 -0.010 0.000 0.623 114 A CB -0.806 18.203 19.000 0.016 0.000 0.818 114 A HN 0.460 nan 8.150 nan 0.000 0.443 115 S N -0.616 115.046 115.700 -0.063 0.000 2.368 115 S HA -0.091 4.380 4.470 0.002 0.000 0.224 115 S C 1.802 176.342 174.600 -0.101 0.000 1.029 115 S CA 1.344 59.481 58.200 -0.104 0.000 0.988 115 S CB -0.345 62.764 63.200 -0.152 0.000 0.838 115 S HN 0.321 nan 8.310 nan 0.000 0.462 116 V N 1.609 121.477 119.914 -0.078 0.000 2.809 116 V HA -0.036 4.085 4.120 0.002 0.000 0.256 116 V C 2.381 178.437 176.094 -0.062 0.000 1.080 116 V CA 1.589 63.846 62.300 -0.071 0.000 1.102 116 V CB -1.111 30.682 31.823 -0.050 0.000 0.705 116 V HN 0.588 nan 8.190 nan 0.000 0.475 117 G N -0.251 108.519 108.800 -0.049 0.000 2.679 117 G HA2 -0.032 3.929 3.960 0.002 0.000 0.212 117 G HA3 -0.032 3.929 3.960 0.002 0.000 0.212 117 G C 0.680 175.553 174.900 -0.044 0.000 1.137 117 G CA 0.085 45.162 45.100 -0.038 0.000 0.787 117 G HN 0.386 nan 8.290 nan 0.000 0.534 118 V N 1.481 121.359 119.914 -0.060 0.000 2.450 118 V HA 0.071 4.192 4.120 0.002 0.000 0.281 118 V C 0.079 176.118 176.094 -0.093 0.000 1.019 118 V CA 0.154 62.412 62.300 -0.070 0.000 1.062 118 V CB 0.756 32.524 31.823 -0.091 0.000 0.979 118 V HN 0.380 nan 8.190 nan 0.000 0.477 119 Q N 4.235 123.987 119.800 -0.081 0.000 2.349 119 Q HA 0.571 4.912 4.340 0.002 0.000 0.254 119 Q C 0.818 176.744 176.000 -0.124 0.000 0.980 119 Q CA 0.473 56.222 55.803 -0.091 0.000 0.924 119 Q CB 1.447 30.146 28.738 -0.065 0.000 1.209 119 Q HN 1.085 nan 8.270 nan 0.000 0.445 120 G N 1.975 110.678 108.800 -0.162 0.000 2.445 120 G HA2 -0.201 3.760 3.960 0.002 0.000 0.212 120 G HA3 -0.201 3.760 3.960 0.002 0.000 0.212 120 G C -0.601 174.090 174.900 -0.348 0.000 1.217 120 G CA -0.676 44.288 45.100 -0.227 0.000 1.002 120 G HN 0.511 nan 8.290 nan 0.000 0.574 121 S N 0.297 115.680 115.700 -0.528 0.000 2.616 121 S HA 0.853 5.324 4.470 0.002 0.000 0.277 121 S C 0.683 174.939 174.600 -0.574 0.000 1.234 121 S CA 0.850 58.483 58.200 -0.945 0.000 1.028 121 S CB 1.200 63.224 63.200 -1.960 0.000 0.988 121 S HN 2.291 nan 8.310 nan 0.000 0.522 122 G N 0.349 108.889 108.800 -0.434 0.000 2.323 122 G HA2 0.420 4.381 3.960 0.002 0.000 0.291 122 G HA3 0.420 4.381 3.960 0.002 0.000 0.291 122 G C -2.659 172.273 174.900 0.053 0.000 1.278 122 G CA -0.902 44.251 45.100 0.090 0.000 0.860 122 G HN 0.546 nan 8.290 nan 0.000 0.504 123 W N -0.638 120.667 121.300 0.007 0.000 3.032 123 W HA 0.661 5.322 4.660 0.001 0.000 0.335 123 W C 0.263 176.654 176.519 -0.213 0.000 1.154 123 W CA -0.217 57.013 57.345 -0.193 0.000 1.204 123 W CB 2.414 31.732 29.460 -0.237 0.000 1.416 123 W HN 0.950 nan 8.180 nan 0.000 0.521 124 G N 1.015 109.716 108.800 -0.165 0.000 2.372 124 G HA2 0.624 4.585 3.960 0.002 0.000 0.323 124 G HA3 0.624 4.585 3.960 0.002 0.000 0.323 124 G C -2.026 172.716 174.900 -0.264 0.000 1.152 124 G CA -0.464 44.568 45.100 -0.113 0.000 0.906 124 G HN 0.428 nan 8.290 nan 0.000 0.460 125 W N 1.049 122.408 121.300 0.099 0.000 2.864 125 W HA 0.560 5.221 4.660 0.002 0.000 0.343 125 W C -0.725 175.886 176.519 0.153 0.000 1.109 125 W CA -0.961 56.452 57.345 0.112 0.000 1.192 125 W CB 2.440 31.949 29.460 0.082 0.000 1.426 125 W HN 0.439 nan 8.180 nan 0.000 0.529 126 L N 2.925 124.451 121.223 0.505 0.000 2.298 126 L HA 0.934 5.275 4.340 0.002 0.000 0.284 126 L C -0.226 176.909 176.870 0.443 0.000 1.013 126 L CA -0.103 55.024 54.840 0.478 0.000 0.824 126 L CB 0.571 42.963 42.059 0.555 0.000 1.221 126 L HN 0.461 nan 8.230 nan 0.000 0.418 127 G N 3.122 112.146 108.800 0.373 0.000 2.816 127 G HA2 0.548 4.510 3.960 0.002 0.000 0.288 127 G HA3 0.548 4.510 3.960 0.002 0.000 0.288 127 G C -1.889 173.207 174.900 0.326 0.000 1.334 127 G CA -0.596 44.679 45.100 0.293 0.000 0.978 127 G HN 0.464 nan 8.290 nan 0.000 0.493 128 F N 1.173 121.198 119.950 0.124 0.000 2.467 128 F HA 0.490 5.019 4.527 0.003 0.000 0.336 128 F C -0.167 175.686 175.800 0.089 0.000 1.123 128 F CA -1.291 56.781 58.000 0.120 0.000 0.964 128 F CB 1.933 40.986 39.000 0.089 0.000 1.136 128 F HN 0.333 nan 8.300 nan 0.000 0.447 129 N N 6.180 124.575 118.700 -0.508 0.000 2.469 129 N HA 0.119 4.861 4.740 0.002 0.000 0.239 129 N C 0.566 175.716 175.510 -0.600 0.000 1.053 129 N CA 0.073 52.906 53.050 -0.361 0.000 0.937 129 N CB 0.944 39.311 38.487 -0.200 0.000 1.163 129 N HN 0.787 nan 8.380 nan 0.000 0.509 130 K N 2.186 122.478 120.400 -0.181 0.000 2.097 130 K HA -0.149 4.172 4.320 0.002 0.000 0.206 130 K C 1.289 177.844 176.600 -0.075 0.000 1.049 130 K CA 1.083 57.390 56.287 0.033 0.000 0.933 130 K CB 0.295 32.887 32.500 0.155 0.000 0.717 130 K HN 0.598 nan 8.250 nan 0.000 0.442 131 E N 0.553 120.681 120.200 -0.119 0.000 2.047 131 E HA -0.132 4.219 4.350 0.002 0.000 0.191 131 E C 1.828 178.309 176.600 -0.198 0.000 0.987 131 E CA 0.900 57.229 56.400 -0.117 0.000 0.799 131 E CB 0.316 29.959 29.700 -0.094 0.000 0.752 131 E HN 0.092 nan 8.360 nan 0.000 0.449 132 R N -0.795 119.497 120.500 -0.346 0.000 2.276 132 R HA 0.079 4.421 4.340 0.002 0.000 0.196 132 R C 0.962 176.866 176.300 -0.659 0.000 0.961 132 R CA 0.756 56.516 56.100 -0.567 0.000 1.024 132 R CB 0.268 30.025 30.300 -0.905 0.000 0.940 132 R HN 0.300 nan 8.270 nan 0.000 0.480 133 G N 2.692 111.182 108.800 -0.516 0.000 2.295 133 G HA2 -0.287 3.674 3.960 0.002 0.000 0.287 133 G HA3 -0.287 3.674 3.960 0.002 0.000 0.287 133 G C -0.101 174.611 174.900 -0.314 0.000 1.055 133 G CA 1.183 46.088 45.100 -0.326 0.000 0.922 133 G HN 0.739 nan 8.290 nan 0.000 0.503 134 H N -3.401 115.310 119.070 -0.598 0.000 2.981 134 H HA 0.630 5.187 4.556 0.002 0.000 0.327 134 H C -0.147 174.957 175.328 -0.373 0.000 1.342 134 H CA -1.631 54.222 56.048 -0.325 0.000 1.123 134 H CB 0.943 30.591 29.762 -0.189 0.000 1.851 134 H HN 0.123 nan 8.280 nan 0.000 0.531 135 L N 1.011 122.281 121.223 0.078 0.000 2.452 135 L HA 0.219 4.560 4.340 0.002 0.000 0.267 135 L C 0.058 176.977 176.870 0.082 0.000 1.188 135 L CA 0.228 55.172 54.840 0.173 0.000 0.821 135 L CB 0.771 43.028 42.059 0.330 0.000 1.102 135 L HN 0.613 nan 8.230 nan 0.000 0.470 136 Q N 1.883 121.845 119.800 0.269 0.000 2.295 136 Q HA 0.488 4.829 4.340 0.002 0.000 0.268 136 Q C -1.554 174.656 176.000 0.349 0.000 1.010 136 Q CA -0.505 55.445 55.803 0.246 0.000 0.856 136 Q CB 2.243 31.062 28.738 0.136 0.000 1.349 136 Q HN 0.528 nan 8.270 nan 0.000 0.412 137 I N 2.347 123.138 120.570 0.369 0.000 2.428 137 I HA 0.820 4.991 4.170 0.002 0.000 0.296 137 I C -0.251 176.000 176.117 0.224 0.000 0.985 137 I CA -0.434 61.047 61.300 0.302 0.000 1.260 137 I CB 1.713 39.858 38.000 0.243 0.000 1.389 137 I HN 0.740 nan 8.210 nan 0.000 0.484 138 A N 4.333 127.294 122.820 0.235 0.000 2.612 138 A HA 0.879 5.201 4.320 0.002 0.000 0.293 138 A C -1.482 176.252 177.584 0.251 0.000 1.075 138 A CA -0.557 51.599 52.037 0.200 0.000 0.680 138 A CB 1.557 20.657 19.000 0.166 0.000 1.279 138 A HN 0.768 nan 8.150 nan 0.000 0.411 139 A N -0.086 122.853 122.820 0.198 0.000 2.355 139 A HA 0.722 5.043 4.320 0.002 0.000 0.324 139 A C -0.548 177.173 177.584 0.228 0.000 1.117 139 A CA -0.436 51.730 52.037 0.215 0.000 0.785 139 A CB 0.850 19.919 19.000 0.116 0.000 1.254 139 A HN 1.417 nan 8.150 nan 0.000 0.453 140 C N 2.866 122.349 119.300 0.306 0.000 2.498 140 C HA 0.750 5.212 4.460 0.002 0.000 0.316 140 C C -2.472 172.675 174.990 0.262 0.000 1.209 140 C CA -0.974 58.204 59.018 0.266 0.000 1.518 140 C CB 1.771 29.696 27.740 0.309 0.000 2.147 140 C HN 0.749 nan 8.230 nan 0.000 0.483 141 P HA 0.226 nan 4.420 nan 0.000 0.282 141 P C -0.048 177.412 177.300 0.267 0.000 1.249 141 P CA 0.481 63.675 63.100 0.157 0.000 0.806 141 P CB 0.763 32.517 31.700 0.088 0.000 0.984 142 N N 1.764 120.614 118.700 0.250 0.000 1.241 142 N HA -0.229 4.512 4.740 0.002 0.000 0.135 142 N C 0.818 176.887 175.510 0.932 0.000 0.723 142 N CA 1.125 54.498 53.050 0.539 0.000 0.950 142 N CB -1.382 37.385 38.487 0.466 0.000 1.215 142 N HN 0.578 nan 8.380 nan 0.000 0.520 143 Q N 1.576 121.830 119.800 0.755 0.000 2.198 143 Q HA 0.203 4.545 4.340 0.002 0.000 0.209 143 Q C -0.873 175.249 176.000 0.204 0.000 0.848 143 Q CA 0.059 56.116 55.803 0.424 0.000 0.974 143 Q CB -0.180 28.627 28.738 0.115 0.000 1.115 143 Q HN 0.419 nan 8.270 nan 0.000 0.494 144 D N 3.941 124.487 120.400 0.243 0.000 2.502 144 D HA 0.010 4.651 4.640 0.002 0.000 0.249 144 D C -2.120 174.182 176.300 0.003 0.000 1.188 144 D CA -0.665 53.406 54.000 0.117 0.000 0.890 144 D CB 0.624 41.498 40.800 0.124 0.000 1.140 144 D HN 0.112 nan 8.370 nan 0.000 0.505 145 P HA -0.003 nan 4.420 nan 0.000 0.275 145 P C 0.815 177.927 177.300 -0.313 0.000 1.227 145 P CA -0.649 62.298 63.100 -0.255 0.000 0.781 145 P CB 1.274 32.830 31.700 -0.241 0.000 0.906 146 L N 3.384 124.245 121.223 -0.602 0.000 1.956 146 L HA -0.225 4.117 4.340 0.002 0.000 0.216 146 L C 2.758 179.410 176.870 -0.363 0.000 1.073 146 L CA 2.145 56.614 54.840 -0.618 0.000 0.762 146 L CB -1.295 40.057 42.059 -1.178 0.000 0.889 146 L HN 0.457 nan 8.230 nan 0.000 0.433 147 Q N -1.128 118.456 119.800 -0.361 0.000 2.050 147 Q HA -0.164 4.178 4.340 0.002 0.000 0.202 147 Q C 2.013 177.925 176.000 -0.146 0.000 0.980 147 Q CA 1.632 57.308 55.803 -0.213 0.000 0.840 147 Q CB -0.513 28.110 28.738 -0.191 0.000 0.898 147 Q HN 0.686 nan 8.270 nan 0.000 0.424 148 G N -0.575 108.136 108.800 -0.149 0.000 2.432 148 G HA2 -0.257 3.704 3.960 0.002 0.000 0.219 148 G HA3 -0.257 3.704 3.960 0.002 0.000 0.219 148 G C 1.365 176.223 174.900 -0.069 0.000 1.135 148 G CA 1.475 46.518 45.100 -0.094 0.000 0.767 148 G HN 0.558 nan 8.290 nan 0.000 0.550 149 T N -3.469 111.037 114.554 -0.081 0.000 2.990 149 T HA 0.117 4.469 4.350 0.002 0.000 0.250 149 T C 1.969 176.644 174.700 -0.042 0.000 1.041 149 T CA 1.440 63.512 62.100 -0.046 0.000 1.010 149 T CB 0.332 69.183 68.868 -0.027 0.000 1.003 149 T HN 0.312 nan 8.240 nan 0.000 0.499 150 T N -3.182 111.333 114.554 -0.064 0.000 2.954 150 T HA 0.526 4.877 4.350 0.002 0.000 0.252 150 T C 1.969 176.643 174.700 -0.044 0.000 0.983 150 T CA 0.884 62.957 62.100 -0.045 0.000 0.941 150 T CB 0.053 68.894 68.868 -0.045 0.000 1.141 150 T HN 0.913 nan 8.240 nan 0.000 0.500 151 G N 1.721 110.484 108.800 -0.062 0.000 2.241 151 G HA2 -0.192 3.769 3.960 0.002 0.000 0.244 151 G HA3 -0.192 3.769 3.960 0.002 0.000 0.244 151 G C -0.016 174.859 174.900 -0.041 0.000 0.998 151 G CA 0.090 45.162 45.100 -0.046 0.000 0.621 151 G HN 0.661 nan 8.290 nan 0.000 0.519 152 L N 1.924 123.116 121.223 -0.051 0.000 2.426 152 L HA 0.355 4.697 4.340 0.002 0.000 0.271 152 L C 0.845 177.690 176.870 -0.043 0.000 1.169 152 L CA -0.750 54.076 54.840 -0.023 0.000 0.836 152 L CB 0.474 42.526 42.059 -0.011 0.000 1.112 152 L HN 0.006 nan 8.230 nan 0.000 0.465 153 I N 4.645 125.245 120.570 0.049 0.000 2.337 153 I HA 0.185 4.356 4.170 0.002 0.000 0.291 153 I C -1.859 174.272 176.117 0.023 0.000 1.046 153 I CA -2.531 58.791 61.300 0.037 0.000 1.324 153 I CB 0.615 38.696 38.000 0.136 0.000 1.409 153 I HN 0.299 nan 8.210 nan 0.000 0.494 154 P HA 0.136 nan 4.420 nan 0.000 0.267 154 P C 0.217 177.587 177.300 0.116 0.000 1.209 154 P CA 0.081 63.118 63.100 -0.104 0.000 0.763 154 P CB 1.406 32.826 31.700 -0.466 0.000 0.816 155 L N 2.520 123.901 121.223 0.264 0.000 2.526 155 L HA 0.307 4.649 4.340 0.002 0.000 0.210 155 L C 0.697 177.731 176.870 0.274 0.000 1.048 155 L CA 0.296 55.285 54.840 0.248 0.000 0.852 155 L CB 0.108 42.329 42.059 0.270 0.000 1.128 155 L HN 0.276 nan 8.230 nan 0.000 0.482 156 L N 0.155 121.598 121.223 0.367 0.000 2.493 156 L HA 0.784 5.126 4.340 0.002 0.000 0.265 156 L C -0.788 176.189 176.870 0.180 0.000 0.954 156 L CA -0.225 54.754 54.840 0.232 0.000 0.844 156 L CB 1.842 44.000 42.059 0.165 0.000 1.302 156 L HN -0.058 nan 8.230 nan 0.000 0.405 157 G N 4.901 113.604 108.800 -0.162 0.000 2.482 157 G HA2 0.699 4.661 3.960 0.002 0.000 0.317 157 G HA3 0.699 4.661 3.960 0.002 0.000 0.317 157 G C -1.344 173.330 174.900 -0.376 0.000 1.241 157 G CA -0.509 44.041 45.100 -0.918 0.000 0.967 157 G HN 0.584 nan 8.290 nan 0.000 0.482 158 I N 1.967 122.251 120.570 -0.477 0.000 2.420 158 I HA 0.146 4.317 4.170 0.002 0.000 0.282 158 I C -0.849 174.829 176.117 -0.732 0.000 1.019 158 I CA -0.763 60.290 61.300 -0.412 0.000 1.130 158 I CB 1.831 39.605 38.000 -0.377 0.000 1.262 158 I HN 0.342 nan 8.210 nan 0.000 0.454 159 D N 6.157 125.725 120.400 -1.387 0.000 2.401 159 D HA 0.075 4.717 4.640 0.002 0.000 0.254 159 D C 0.617 176.303 176.300 -1.022 0.000 1.192 159 D CA 0.167 52.952 54.000 -2.025 0.000 0.885 159 D CB 1.297 40.707 40.800 -2.316 0.000 1.147 159 D HN 0.355 nan 8.370 nan 0.000 0.478 160 V N 1.682 121.109 119.914 -0.812 0.000 3.006 160 V HA 0.375 4.497 4.120 0.002 0.000 0.357 160 V C 0.065 175.929 176.094 -0.383 0.000 1.377 160 V CA -1.078 60.941 62.300 -0.469 0.000 1.198 160 V CB -1.049 30.573 31.823 -0.336 0.000 1.216 160 V HN 0.268 nan 8.190 nan 0.000 0.520 161 W N 1.350 122.202 121.300 -0.747 0.000 2.202 161 W HA 0.411 5.073 4.660 0.003 0.000 0.332 161 W C 1.559 177.701 176.519 -0.627 0.000 1.263 161 W CA -0.104 56.829 57.345 -0.686 0.000 1.223 161 W CB 0.700 29.530 29.460 -1.050 0.000 1.128 161 W HN 0.239 nan 8.180 nan 0.000 0.573 162 E N 0.327 120.391 120.200 -0.227 0.000 2.204 162 E HA -0.269 4.082 4.350 0.002 0.000 0.195 162 E C 1.853 178.381 176.600 -0.120 0.000 0.990 162 E CA 1.451 57.759 56.400 -0.154 0.000 0.821 162 E CB -0.228 29.422 29.700 -0.084 0.000 0.750 162 E HN 0.631 nan 8.360 nan 0.000 0.477 163 H N -0.297 118.729 119.070 -0.073 0.000 2.545 163 H HA 0.239 4.796 4.556 0.002 0.000 0.282 163 H C 0.860 175.989 175.328 -0.331 0.000 1.020 163 H CA 0.160 56.091 56.048 -0.194 0.000 1.243 163 H CB 0.004 29.530 29.762 -0.394 0.000 1.377 163 H HN 0.016 nan 8.280 nan 0.000 0.581 171 N N 1.358 120.047 118.700 -0.019 0.000 2.515 171 N HA -0.023 4.719 4.740 0.002 0.000 0.185 171 N C -0.187 175.304 175.510 -0.031 0.000 1.109 171 N CA 0.521 53.554 53.050 -0.028 0.000 0.903 171 N CB 0.136 38.609 38.487 -0.024 0.000 0.969 171 N HN 0.088 nan 8.380 nan 0.000 0.450 172 V N 2.246 122.146 119.914 -0.023 0.000 2.071 172 V HA 0.143 4.264 4.120 0.002 0.000 0.254 172 V C 1.871 177.948 176.094 -0.028 0.000 1.456 172 V CA -0.322 61.965 62.300 -0.021 0.000 1.383 172 V CB -0.451 31.366 31.823 -0.009 0.000 1.433 172 V HN 0.252 nan 8.190 nan 0.000 0.499 173 R N 3.458 123.931 120.500 -0.044 0.000 2.117 173 R HA -0.162 4.180 4.340 0.002 0.000 0.243 173 R C -0.525 175.748 176.300 -0.045 0.000 1.143 173 R CA 1.875 57.938 56.100 -0.060 0.000 0.968 173 R CB -0.728 29.522 30.300 -0.083 0.000 0.863 173 R HN 0.490 nan 8.270 nan 0.000 0.444 174 P HA -0.087 nan 4.420 nan 0.000 0.218 174 P C -0.301 177.007 177.300 0.012 0.000 1.148 174 P CA 1.084 64.179 63.100 -0.008 0.000 0.822 174 P CB -0.025 31.672 31.700 -0.005 0.000 0.784 178 K N 1.079 121.571 120.400 0.152 0.000 2.103 178 K HA -0.081 4.241 4.320 0.002 0.000 0.207 178 K C 1.757 178.514 176.600 0.261 0.000 1.048 178 K CA 1.833 58.294 56.287 0.290 0.000 0.930 178 K CB 0.241 32.837 32.500 0.160 0.000 0.716 178 K HN 0.346 nan 8.250 nan 0.000 0.444 179 A N 1.271 124.165 122.820 0.123 0.000 1.897 179 A HA -0.082 4.240 4.320 0.002 0.000 0.215 179 A C 2.052 179.631 177.584 -0.009 0.000 1.181 179 A CA 1.010 53.104 52.037 0.096 0.000 0.620 179 A CB -0.479 18.598 19.000 0.129 0.000 0.821 179 A HN 0.460 nan 8.150 nan 0.000 0.443 180 I N -1.438 119.080 120.570 -0.087 0.000 2.530 180 I HA -0.273 3.898 4.170 0.002 0.000 0.257 180 I C 1.920 177.900 176.117 -0.228 0.000 1.179 180 I CA 1.116 62.304 61.300 -0.187 0.000 1.440 180 I CB -0.122 37.718 38.000 -0.267 0.000 1.087 180 I HN 0.612 nan 8.210 nan 0.000 0.440 181 W N 1.003 122.278 121.300 -0.041 0.000 2.387 181 W HA -0.183 4.478 4.660 0.000 0.000 0.272 181 W C 2.207 178.723 176.519 -0.005 0.000 1.224 181 W CA 0.517 57.878 57.345 0.026 0.000 1.210 181 W CB -0.544 28.967 29.460 0.084 0.000 1.125 181 W HN 0.198 nan 8.180 nan 0.000 0.572 182 N N 0.064 118.762 118.700 -0.003 0.000 2.396 182 N HA -0.087 4.654 4.740 0.002 0.000 0.180 182 N C 1.422 176.843 175.510 -0.148 0.000 1.028 182 N CA 1.682 54.609 53.050 -0.206 0.000 0.893 182 N CB -0.216 37.732 38.487 -0.899 0.000 0.967 182 N HN 0.242 nan 8.380 nan 0.000 0.440 183 V N -1.870 117.968 119.914 -0.127 0.000 3.319 183 V HA 0.318 4.439 4.120 0.002 0.000 0.317 183 V C 0.415 176.432 176.094 -0.127 0.000 1.411 183 V CA -0.445 61.813 62.300 -0.070 0.000 1.112 183 V CB -0.154 31.649 31.823 -0.034 0.000 1.031 183 V HN -0.133 nan 8.190 nan 0.000 0.448 184 I N 3.179 123.649 120.570 -0.166 0.000 2.587 184 I HA 0.168 4.339 4.170 0.002 0.000 0.284 184 I C 0.648 176.530 176.117 -0.392 0.000 1.134 184 I CA 0.564 61.633 61.300 -0.385 0.000 1.410 184 I CB 0.063 37.691 38.000 -0.619 0.000 1.392 184 I HN 0.303 nan 8.210 nan 0.000 0.545 185 N N 6.763 125.277 118.700 -0.309 0.000 2.807 185 N HA 0.002 4.744 4.740 0.002 0.000 0.259 185 N C 0.772 176.210 175.510 -0.120 0.000 1.149 185 N CA -0.195 52.768 53.050 -0.145 0.000 1.042 185 N CB 0.095 38.536 38.487 -0.076 0.000 1.367 185 N HN 0.493 nan 8.380 nan 0.000 0.516 186 W N 1.190 122.539 121.300 0.082 0.000 2.468 186 W HA -0.095 4.565 4.660 -0.000 0.000 0.262 186 W C 2.068 178.618 176.519 0.053 0.000 1.241 186 W CA 0.096 57.492 57.345 0.084 0.000 1.232 186 W CB 0.243 29.748 29.460 0.074 0.000 1.124 186 W HN 0.562 nan 8.180 nan 0.000 0.597 187 E N 0.884 121.213 120.200 0.215 0.000 2.047 187 E HA -0.273 4.079 4.350 0.002 0.000 0.191 187 E C 2.176 178.839 176.600 0.106 0.000 0.987 187 E CA 1.330 57.812 56.400 0.137 0.000 0.799 187 E CB -0.498 29.257 29.700 0.092 0.000 0.752 187 E HN 0.205 nan 8.360 nan 0.000 0.449 188 N N 0.471 119.217 118.700 0.078 0.000 2.188 188 N HA -0.127 4.615 4.740 0.002 0.000 0.184 188 N C 1.924 177.481 175.510 0.079 0.000 1.018 188 N CA 1.295 54.380 53.050 0.058 0.000 0.858 188 N CB 0.073 38.578 38.487 0.031 0.000 0.989 188 N HN 0.092 nan 8.380 nan 0.000 0.426 189 V N 1.003 120.982 119.914 0.108 0.000 2.343 189 V HA -0.166 3.955 4.120 0.002 0.000 0.247 189 V C 2.392 178.588 176.094 0.169 0.000 1.051 189 V CA 1.955 64.350 62.300 0.159 0.000 1.036 189 V CB -1.090 30.881 31.823 0.247 0.000 0.654 189 V HN 0.368 nan 8.190 nan 0.000 0.451 190 T N -0.228 114.435 114.554 0.182 0.000 2.720 190 T HA -0.226 4.126 4.350 0.002 0.000 0.268 190 T C 1.800 176.539 174.700 0.065 0.000 1.037 190 T CA 1.818 63.992 62.100 0.123 0.000 1.144 190 T CB -0.260 68.675 68.868 0.111 0.000 0.864 190 T HN 0.612 nan 8.240 nan 0.000 0.444 191 E N 0.847 121.083 120.200 0.060 0.000 2.058 191 E HA -0.069 4.283 4.350 0.002 0.000 0.194 191 E C 1.359 177.969 176.600 0.016 0.000 0.997 191 E CA 0.764 57.183 56.400 0.032 0.000 0.801 191 E CB -0.043 29.678 29.700 0.034 0.000 0.746 191 E HN 0.460 nan 8.360 nan 0.000 0.450 195 A N -0.325 122.436 122.820 -0.098 0.000 2.121 195 A HA -0.045 4.277 4.320 0.002 0.000 0.218 195 A C 2.054 179.557 177.584 -0.134 0.000 1.154 195 A CA 1.727 53.713 52.037 -0.086 0.000 0.679 195 A CB -0.733 18.235 19.000 -0.054 0.000 0.795 195 A HN 0.583 nan 8.150 nan 0.000 0.458 196 C N -0.604 118.543 119.300 -0.255 0.000 2.507 196 C HA 0.054 4.516 4.460 0.002 0.000 0.280 196 C C 2.550 177.315 174.990 -0.374 0.000 1.345 196 C CA 0.448 59.226 59.018 -0.400 0.000 1.736 196 C CB -0.470 26.718 27.740 -0.920 0.000 2.060 196 C HN 0.517 nan 8.230 nan 0.000 0.498 197 K N 1.611 121.804 120.400 -0.346 0.000 2.034 197 K HA -0.106 4.215 4.320 0.002 0.000 0.214 197 K C 0.619 177.175 176.600 -0.073 0.000 1.051 197 K CA 1.214 57.394 56.287 -0.177 0.000 0.931 197 K CB -0.511 31.919 32.500 -0.118 0.000 0.715 197 K HN 0.626 nan 8.250 nan 0.000 0.446 198 K N 0.000 120.360 120.400 -0.067 0.000 2.780 198 K HA 0.000 4.321 4.320 0.002 0.000 0.191 198 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 198 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543