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 1xil_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPXD XGALEPHINA QIMQLHHSKH HAAFVNNLNV 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 0.000 176.479 176.600 -0.201 0.000 0.988 1 K CA 0.000 56.196 56.287 -0.151 0.000 0.838 1 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 2 H N 1.282 120.340 119.070 -0.019 0.000 2.629 2 H HA 0.215 4.771 4.556 0.000 0.000 0.357 2 H C 0.234 175.517 175.328 -0.075 0.000 1.121 2 H CA 0.373 56.401 56.048 -0.033 0.000 1.406 2 H CB 1.528 31.212 29.762 -0.130 0.000 1.456 2 H HN 0.675 nan 8.280 nan 0.000 0.579 3 S N 2.020 117.774 115.700 0.090 0.000 2.599 3 S HA 0.330 4.800 4.470 0.000 0.000 0.294 3 S C -0.505 174.110 174.600 0.024 0.000 1.094 3 S CA -1.124 57.090 58.200 0.023 0.000 0.931 3 S CB 2.020 65.241 63.200 0.035 0.000 1.093 3 S HN 0.381 nan 8.310 nan 0.000 0.488 4 L N 3.458 124.642 121.223 -0.065 0.000 2.385 4 L HA 0.416 4.756 4.340 0.000 0.000 0.281 4 L C -2.108 174.778 176.870 0.026 0.000 1.106 4 L CA -1.370 53.384 54.840 -0.143 0.000 0.856 4 L CB -0.114 41.788 42.059 -0.260 0.000 1.186 4 L HN 0.547 nan 8.230 nan 0.000 0.453 5 P HA 0.116 nan 4.420 nan 0.000 0.271 5 P C -0.956 176.510 177.300 0.277 0.000 1.218 5 P CA -0.385 62.849 63.100 0.224 0.000 0.780 5 P CB 0.661 32.549 31.700 0.313 0.000 0.901 6 D N 1.472 121.965 120.400 0.154 0.000 2.382 6 D HA 0.114 4.754 4.640 0.000 0.000 0.240 6 D C 0.740 177.015 176.300 -0.041 0.000 1.146 6 D CA 0.049 54.077 54.000 0.047 0.000 0.897 6 D CB 0.556 41.352 40.800 -0.006 0.000 1.197 6 D HN 0.268 nan 8.370 nan 0.000 0.432 7 L N 2.216 123.246 121.223 -0.321 0.000 2.461 7 L HA 0.172 4.512 4.340 0.000 0.000 0.272 7 L C -1.512 175.275 176.870 -0.139 0.000 1.197 7 L CA -1.330 53.308 54.840 -0.336 0.000 0.836 7 L CB -0.298 41.421 42.059 -0.566 0.000 1.105 7 L HN 0.220 nan 8.230 nan 0.000 0.477 13 A N 0.401 123.202 122.820 -0.032 0.000 2.067 13 A HA 0.306 4.626 4.320 0.000 0.000 0.219 13 A C 1.873 179.460 177.584 0.004 0.000 1.158 13 A CA 1.058 53.083 52.037 -0.019 0.000 0.661 13 A CB -0.242 18.738 19.000 -0.032 0.000 0.801 13 A HN 0.438 nan 8.150 nan 0.000 0.452 14 L N -0.002 121.227 121.223 0.009 0.000 2.667 14 L HA 0.136 4.476 4.340 0.000 0.000 0.232 14 L C -0.070 176.833 176.870 0.055 0.000 1.138 14 L CA -0.416 54.455 54.840 0.053 0.000 0.921 14 L CB -0.140 41.942 42.059 0.039 0.000 1.180 14 L HN 0.239 nan 8.230 nan 0.000 0.487 15 E N 2.325 122.522 120.200 -0.006 0.000 2.415 15 E HA 0.019 4.369 4.350 0.000 0.000 0.262 15 E C -1.466 175.023 176.600 -0.186 0.000 1.038 15 E CA -0.910 55.446 56.400 -0.074 0.000 0.921 15 E CB 0.747 30.414 29.700 -0.055 0.000 0.950 15 E HN 0.051 nan 8.360 nan 0.000 0.438 16 P HA 0.045 nan 4.420 nan 0.000 0.262 16 P C 0.547 177.671 177.300 -0.292 0.000 1.304 16 P CA 0.424 63.343 63.100 -0.303 0.000 0.859 16 P CB 0.295 31.832 31.700 -0.272 0.000 1.310 17 H N 0.566 119.647 119.070 0.018 0.000 2.363 17 H HA 0.158 4.714 4.556 0.000 0.000 0.301 17 H C 0.999 176.337 175.328 0.017 0.000 1.074 17 H CA 0.879 56.938 56.048 0.019 0.000 1.354 17 H CB 0.215 29.987 29.762 0.018 0.000 1.397 17 H HN 0.220 nan 8.280 nan 0.000 0.516 18 I N 2.813 123.453 120.570 0.116 0.000 2.447 18 I HA 0.070 4.240 4.170 0.000 0.000 0.287 18 I C -0.228 175.920 176.117 0.052 0.000 1.023 18 I CA -1.057 60.294 61.300 0.085 0.000 1.083 18 I CB 1.804 39.868 38.000 0.107 0.000 1.245 18 I HN 0.104 nan 8.210 nan 0.000 0.434 19 N N 5.140 123.865 118.700 0.042 0.000 2.408 19 N HA 0.301 5.041 4.740 0.000 0.000 0.260 19 N C 0.871 176.400 175.510 0.032 0.000 1.242 19 N CA -0.216 52.847 53.050 0.022 0.000 0.959 19 N CB 0.946 39.441 38.487 0.014 0.000 1.201 19 N HN 0.633 nan 8.380 nan 0.000 0.511 20 A N -0.245 122.583 122.820 0.013 0.000 1.972 20 A HA -0.224 4.096 4.320 0.000 0.000 0.219 20 A C 2.059 179.657 177.584 0.023 0.000 1.169 20 A CA 1.662 53.704 52.037 0.008 0.000 0.635 20 A CB -1.006 17.990 19.000 -0.006 0.000 0.810 20 A HN 0.871 nan 8.150 nan 0.000 0.446 21 Q N -0.429 119.389 119.800 0.031 0.000 2.079 21 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 21 Q C 1.932 177.975 176.000 0.072 0.000 0.974 21 Q CA 1.553 57.380 55.803 0.041 0.000 0.840 21 Q CB -0.218 28.541 28.738 0.035 0.000 0.898 21 Q HN 0.714 nan 8.270 nan 0.000 0.430 22 I N 0.308 120.929 120.570 0.084 0.000 2.179 22 I HA -0.301 3.869 4.170 0.000 0.000 0.242 22 I C 2.306 178.541 176.117 0.197 0.000 1.088 22 I CA 0.823 62.201 61.300 0.130 0.000 1.357 22 I CB -0.223 37.848 38.000 0.118 0.000 1.051 22 I HN 0.338 nan 8.210 nan 0.000 0.409 23 M N -0.079 119.611 119.600 0.150 0.000 2.108 23 M HA -0.272 4.208 4.480 0.000 0.000 0.261 23 M C 2.298 178.641 176.300 0.072 0.000 1.066 23 M CA 1.768 57.136 55.300 0.113 0.000 1.107 23 M CB -1.358 31.238 32.600 -0.006 0.000 1.356 23 M HN 0.385 nan 8.290 nan 0.000 0.406 24 Q N 0.542 120.377 119.800 0.059 0.000 2.046 24 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 24 Q C 2.163 178.230 176.000 0.113 0.000 0.975 24 Q CA 1.135 56.969 55.803 0.052 0.000 0.836 24 Q CB 0.018 28.771 28.738 0.025 0.000 0.896 24 Q HN 0.485 nan 8.270 nan 0.000 0.428 25 L N -0.433 120.874 121.223 0.139 0.000 2.046 25 L HA -0.212 4.128 4.340 0.000 0.000 0.208 25 L C 2.568 179.626 176.870 0.313 0.000 1.077 25 L CA 1.631 56.569 54.840 0.163 0.000 0.747 25 L CB -0.669 41.488 42.059 0.164 0.000 0.896 25 L HN 0.444 nan 8.230 nan 0.000 0.432 26 H N -1.526 117.712 119.070 0.279 0.000 2.352 26 H HA -0.235 4.321 4.556 0.000 0.000 0.299 26 H C 2.421 178.018 175.328 0.448 0.000 1.097 26 H CA 1.683 57.974 56.048 0.404 0.000 1.311 26 H CB 0.254 30.340 29.762 0.541 0.000 1.377 26 H HN 0.350 nan 8.280 nan 0.000 0.504 27 H N -0.386 118.827 119.070 0.237 0.000 2.329 27 H HA -0.063 4.493 4.556 -0.000 0.000 0.306 27 H C 2.447 177.826 175.328 0.084 0.000 1.062 27 H CA 1.498 57.600 56.048 0.091 0.000 1.364 27 H CB 0.088 29.641 29.762 -0.349 0.000 1.409 27 H HN 0.424 nan 8.280 nan 0.000 0.519 28 S N -0.123 115.625 115.700 0.080 0.000 2.461 28 S HA 0.008 4.478 4.470 0.000 0.000 0.228 28 S C 1.584 176.138 174.600 -0.078 0.000 1.005 28 S CA 0.435 58.627 58.200 -0.013 0.000 0.942 28 S CB 0.256 63.481 63.200 0.041 0.000 0.776 28 S HN 0.208 nan 8.310 nan 0.000 0.514 29 K N 0.521 120.875 120.400 -0.077 0.000 2.309 29 K HA 0.306 4.626 4.320 0.000 0.000 0.210 29 K C 2.095 178.503 176.600 -0.319 0.000 1.114 29 K CA 0.811 56.971 56.287 -0.211 0.000 0.912 29 K CB -1.110 31.224 32.500 -0.276 0.000 1.198 29 K HN 0.401 nan 8.250 nan 0.000 0.471 30 H N 0.517 119.458 119.070 -0.215 0.000 2.276 30 H HA -0.076 4.479 4.556 -0.000 0.000 0.301 30 H C 2.187 177.181 175.328 -0.556 0.000 1.073 30 H CA 1.814 57.580 56.048 -0.470 0.000 1.311 30 H CB -0.242 29.259 29.762 -0.436 0.000 1.379 30 H HN 0.411 nan 8.280 nan 0.000 0.494 31 H N 0.405 119.379 119.070 -0.160 0.000 2.353 31 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 31 H C 2.299 177.567 175.328 -0.100 0.000 1.090 31 H CA 0.813 56.844 56.048 -0.028 0.000 1.327 31 H CB 0.234 30.117 29.762 0.201 0.000 1.383 31 H HN 0.343 nan 8.280 nan 0.000 0.508 32 A N 1.040 123.794 122.820 -0.111 0.000 1.917 32 A HA -0.241 4.079 4.320 0.000 0.000 0.219 32 A C 2.552 180.047 177.584 -0.148 0.000 1.182 32 A CA 1.838 53.766 52.037 -0.181 0.000 0.633 32 A CB -1.153 17.738 19.000 -0.182 0.000 0.819 32 A HN 0.614 nan 8.150 nan 0.000 0.448 33 A N -1.313 121.376 122.820 -0.219 0.000 1.930 33 A HA 0.052 4.372 4.320 0.000 0.000 0.217 33 A C 2.024 179.521 177.584 -0.145 0.000 1.175 33 A CA 1.257 53.161 52.037 -0.222 0.000 0.627 33 A CB -0.751 18.050 19.000 -0.332 0.000 0.815 33 A HN 0.525 nan 8.150 nan 0.000 0.443 34 F N -0.074 119.848 119.950 -0.047 0.000 2.095 34 F HA -0.208 4.320 4.527 0.000 0.000 0.298 34 F C 2.434 178.196 175.800 -0.063 0.000 1.104 34 F CA 1.205 59.174 58.000 -0.052 0.000 1.232 34 F CB -0.383 38.585 39.000 -0.053 0.000 0.987 34 F HN 0.042 nan 8.300 nan 0.000 0.475 35 V N 0.150 120.116 119.914 0.088 0.000 2.295 35 V HA -0.335 3.785 4.120 0.000 0.000 0.246 35 V C 1.999 178.052 176.094 -0.067 0.000 1.049 35 V CA 2.290 64.514 62.300 -0.127 0.000 1.024 35 V CB -0.793 30.898 31.823 -0.221 0.000 0.648 35 V HN 0.333 nan 8.190 nan 0.000 0.447 36 N N 0.639 119.313 118.700 -0.043 0.000 2.142 36 N HA -0.145 4.595 4.740 0.000 0.000 0.186 36 N C 1.622 177.139 175.510 0.011 0.000 1.023 36 N CA 1.411 54.448 53.050 -0.021 0.000 0.852 36 N CB -0.291 38.178 38.487 -0.031 0.000 0.998 36 N HN 0.412 nan 8.380 nan 0.000 0.424 37 N N 0.286 119.007 118.700 0.036 0.000 2.244 37 N HA -0.120 4.620 4.740 0.000 0.000 0.183 37 N C 1.592 177.145 175.510 0.073 0.000 1.016 37 N CA 0.449 53.542 53.050 0.072 0.000 0.866 37 N CB -0.402 38.161 38.487 0.127 0.000 0.980 37 N HN 0.294 nan 8.380 nan 0.000 0.430 38 L N 1.665 122.920 121.223 0.052 0.000 2.017 38 L HA -0.054 4.286 4.340 0.000 0.000 0.208 38 L C 1.616 178.515 176.870 0.048 0.000 1.073 38 L CA 1.727 56.577 54.840 0.017 0.000 0.745 38 L CB -0.886 41.120 42.059 -0.089 0.000 0.894 38 L HN 0.033 nan 8.230 nan 0.000 0.432 39 N N -0.344 118.392 118.700 0.060 0.000 2.120 39 N HA -0.155 4.585 4.740 0.000 0.000 0.188 39 N C 1.896 177.445 175.510 0.064 0.000 1.024 39 N CA 1.807 54.914 53.050 0.095 0.000 0.852 39 N CB -0.490 38.036 38.487 0.065 0.000 1.003 39 N HN 0.314 nan 8.380 nan 0.000 0.424 40 V N 1.099 121.041 119.914 0.047 0.000 2.343 40 V HA -0.190 3.930 4.120 0.000 0.000 0.247 40 V C 2.208 178.330 176.094 0.047 0.000 1.051 40 V CA 1.763 64.088 62.300 0.040 0.000 1.036 40 V CB -0.941 30.903 31.823 0.035 0.000 0.654 40 V HN 0.345 nan 8.190 nan 0.000 0.451 41 T N -0.577 114.011 114.554 0.056 0.000 2.746 41 T HA -0.201 4.149 4.350 0.000 0.000 0.267 41 T C 1.818 176.552 174.700 0.056 0.000 1.039 41 T CA 1.594 63.729 62.100 0.058 0.000 1.142 41 T CB -0.228 68.682 68.868 0.070 0.000 0.866 41 T HN 0.571 nan 8.240 nan 0.000 0.444 42 E N 0.833 121.073 120.200 0.066 0.000 2.077 42 E HA -0.157 4.193 4.350 0.000 0.000 0.193 42 E C 2.359 178.991 176.600 0.053 0.000 0.989 42 E CA 1.094 57.537 56.400 0.071 0.000 0.800 42 E CB -0.069 29.697 29.700 0.110 0.000 0.746 42 E HN 0.609 nan 8.360 nan 0.000 0.452 43 E N 0.902 121.129 120.200 0.047 0.000 2.072 43 E HA -0.087 4.263 4.350 0.000 0.000 0.191 43 E C 0.723 177.340 176.600 0.029 0.000 0.985 43 E CA 0.625 57.045 56.400 0.033 0.000 0.801 43 E CB 0.082 29.798 29.700 0.027 0.000 0.750 43 E HN 0.120 nan 8.360 nan 0.000 0.452 47 E N 0.629 120.840 120.200 0.018 0.000 2.077 47 E HA -0.097 4.253 4.350 0.000 0.000 0.193 47 E C 1.673 178.282 176.600 0.015 0.000 0.989 47 E CA 1.264 57.673 56.400 0.015 0.000 0.800 47 E CB -0.076 29.633 29.700 0.015 0.000 0.746 47 E HN 0.441 nan 8.360 nan 0.000 0.452 48 A N 1.350 124.180 122.820 0.017 0.000 1.902 48 A HA -0.167 4.153 4.320 0.000 0.000 0.217 48 A C 2.189 179.782 177.584 0.015 0.000 1.181 48 A CA 1.057 53.104 52.037 0.016 0.000 0.623 48 A CB -0.540 18.471 19.000 0.018 0.000 0.818 48 A HN 0.211 nan 8.150 nan 0.000 0.443 49 L N -0.198 121.034 121.223 0.016 0.000 2.046 49 L HA -0.057 4.284 4.340 0.000 0.000 0.208 49 L C 2.655 179.532 176.870 0.012 0.000 1.077 49 L CA 2.187 57.036 54.840 0.014 0.000 0.747 49 L CB -0.783 41.285 42.059 0.016 0.000 0.896 49 L HN 0.340 nan 8.230 nan 0.000 0.432 50 A N -0.953 121.874 122.820 0.012 0.000 1.972 50 A HA -0.192 4.128 4.320 0.000 0.000 0.219 50 A C 2.202 179.791 177.584 0.009 0.000 1.169 50 A CA 1.705 53.748 52.037 0.010 0.000 0.635 50 A CB -0.448 18.557 19.000 0.009 0.000 0.810 50 A HN 0.518 nan 8.150 nan 0.000 0.446 51 K N -1.310 119.095 120.400 0.009 0.000 2.444 51 K HA 0.235 4.555 4.320 0.000 0.000 0.193 51 K C 0.927 177.532 176.600 0.008 0.000 1.024 51 K CA 0.408 56.700 56.287 0.008 0.000 1.077 51 K CB 0.011 32.516 32.500 0.009 0.000 0.833 51 K HN 0.592 nan 8.250 nan 0.000 0.517 52 G N 2.662 111.468 108.800 0.009 0.000 2.198 52 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 52 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 52 G C -0.442 174.463 174.900 0.009 0.000 1.025 52 G CA 0.299 45.404 45.100 0.009 0.000 0.769 52 G HN 0.365 nan 8.290 nan 0.000 0.507 53 D N 0.366 120.772 120.400 0.010 0.000 2.470 53 D HA 0.391 5.031 4.640 0.000 0.000 0.226 53 D C 1.670 177.977 176.300 0.012 0.000 1.196 53 D CA -0.095 53.911 54.000 0.011 0.000 0.979 53 D CB 0.745 41.551 40.800 0.011 0.000 1.059 53 D HN 0.058 nan 8.370 nan 0.000 0.515 54 V N 2.990 122.911 119.914 0.011 0.000 2.515 54 V HA -0.181 3.939 4.120 0.000 0.000 0.250 54 V C 2.458 178.559 176.094 0.012 0.000 1.058 54 V CA 1.483 63.790 62.300 0.011 0.000 1.064 54 V CB -0.497 31.332 31.823 0.010 0.000 0.675 54 V HN 0.495 nan 8.190 nan 0.000 0.461 55 T N 0.562 115.123 114.554 0.012 0.000 2.746 55 T HA -0.142 4.208 4.350 0.000 0.000 0.267 55 T C 2.109 176.817 174.700 0.014 0.000 1.039 55 T CA 1.653 63.760 62.100 0.012 0.000 1.142 55 T CB -0.373 68.501 68.868 0.011 0.000 0.866 55 T HN 0.569 nan 8.240 nan 0.000 0.444 56 A N 1.321 124.150 122.820 0.015 0.000 1.902 56 A HA -0.189 4.131 4.320 0.000 0.000 0.217 56 A C 2.265 179.861 177.584 0.020 0.000 1.181 56 A CA 1.662 53.709 52.037 0.017 0.000 0.623 56 A CB -0.673 18.336 19.000 0.016 0.000 0.818 56 A HN 0.558 nan 8.150 nan 0.000 0.443 57 Q N -0.577 119.235 119.800 0.019 0.000 2.061 57 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 57 Q C 2.047 178.061 176.000 0.023 0.000 0.984 57 Q CA 1.716 57.531 55.803 0.021 0.000 0.846 57 Q CB -0.337 28.413 28.738 0.019 0.000 0.902 57 Q HN 0.746 nan 8.270 nan 0.000 0.421 58 I N 0.440 121.022 120.570 0.020 0.000 2.315 58 I HA -0.232 3.938 4.170 0.000 0.000 0.248 58 I C 2.319 178.450 176.117 0.023 0.000 1.117 58 I CA 0.805 62.117 61.300 0.021 0.000 1.404 58 I CB -0.327 37.684 38.000 0.017 0.000 1.071 58 I HN 0.156 nan 8.210 nan 0.000 0.419 59 A N 0.543 123.377 122.820 0.022 0.000 2.070 59 A HA -0.105 4.215 4.320 0.000 0.000 0.220 59 A C 2.197 179.799 177.584 0.030 0.000 1.159 59 A CA 1.262 53.313 52.037 0.023 0.000 0.656 59 A CB -0.635 18.377 19.000 0.020 0.000 0.800 59 A HN 0.429 nan 8.150 nan 0.000 0.453 60 L N -1.038 120.205 121.223 0.033 0.000 2.492 60 L HA -0.088 4.252 4.340 0.000 0.000 0.223 60 L C 2.560 179.461 176.870 0.050 0.000 1.132 60 L CA 0.354 55.219 54.840 0.042 0.000 0.850 60 L CB -0.308 41.775 42.059 0.040 0.000 0.966 60 L HN 0.458 nan 8.230 nan 0.000 0.454 61 Q N 0.308 120.135 119.800 0.044 0.000 2.061 61 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 61 Q C -0.402 175.638 176.000 0.066 0.000 0.984 61 Q CA 1.617 57.449 55.803 0.049 0.000 0.846 61 Q CB -1.045 27.716 28.738 0.038 0.000 0.902 61 Q HN 0.426 nan 8.270 nan 0.000 0.421 62 P HA -0.170 nan 4.420 nan 0.000 0.215 62 P C 0.861 178.244 177.300 0.138 0.000 1.153 62 P CA 1.883 65.035 63.100 0.086 0.000 0.853 62 P CB -0.096 31.633 31.700 0.049 0.000 0.788 63 A N -0.449 122.446 122.820 0.124 0.000 1.969 63 A HA -0.134 4.186 4.320 0.000 0.000 0.218 63 A C 2.138 179.830 177.584 0.180 0.000 1.169 63 A CA 1.062 53.207 52.037 0.179 0.000 0.635 63 A CB -1.547 17.531 19.000 0.130 0.000 0.810 63 A HN 0.123 nan 8.150 nan 0.000 0.445 64 L N -0.161 121.132 121.223 0.117 0.000 2.027 64 L HA -0.120 4.220 4.340 0.000 0.000 0.206 64 L C 2.311 179.224 176.870 0.072 0.000 1.074 64 L CA 2.593 57.481 54.840 0.081 0.000 0.745 64 L CB -0.796 41.297 42.059 0.056 0.000 0.898 64 L HN 0.556 nan 8.230 nan 0.000 0.433 65 K N -0.902 119.554 120.400 0.093 0.000 2.057 65 K HA -0.253 4.067 4.320 0.000 0.000 0.206 65 K C 2.228 178.894 176.600 0.109 0.000 1.050 65 K CA 1.650 57.984 56.287 0.078 0.000 0.935 65 K CB -0.382 32.170 32.500 0.088 0.000 0.715 65 K HN 0.226 nan 8.250 nan 0.000 0.439 66 F N 1.627 121.601 119.950 0.040 0.000 2.113 66 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 66 F C 1.885 177.676 175.800 -0.016 0.000 1.103 66 F CA 1.491 59.530 58.000 0.065 0.000 1.248 66 F CB -0.042 39.052 39.000 0.158 0.000 0.999 66 F HN 0.123 nan 8.300 nan 0.000 0.475 67 N N 0.243 118.988 118.700 0.075 0.000 2.290 67 N HA -0.043 4.697 4.740 0.000 0.000 0.179 67 N C 2.033 177.473 175.510 -0.118 0.000 1.016 67 N CA 1.121 54.178 53.050 0.010 0.000 0.871 67 N CB -0.776 37.840 38.487 0.215 0.000 0.987 67 N HN 0.436 nan 8.380 nan 0.000 0.431 68 G N 0.752 109.506 108.800 -0.077 0.000 2.404 68 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 68 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 68 G C 1.581 176.375 174.900 -0.177 0.000 1.174 68 G CA 1.071 46.108 45.100 -0.105 0.000 0.780 68 G HN 0.378 nan 8.290 nan 0.000 0.537 69 G N 0.898 109.566 108.800 -0.219 0.000 2.446 69 G HA2 0.013 3.973 3.960 0.000 0.000 0.217 69 G HA3 0.013 3.973 3.960 0.000 0.000 0.217 69 G C 1.802 176.413 174.900 -0.481 0.000 1.168 69 G CA 1.431 46.353 45.100 -0.296 0.000 0.771 69 G HN 0.601 nan 8.290 nan 0.000 0.551 70 G N 0.006 108.336 108.800 -0.783 0.000 2.440 70 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 70 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 70 G C 1.625 176.140 174.900 -0.642 0.000 1.154 70 G CA 1.493 45.801 45.100 -1.319 0.000 0.767 70 G HN 0.561 nan 8.290 nan 0.000 0.552 71 H N 0.864 119.666 119.070 -0.447 0.000 2.321 71 H HA 0.049 4.605 4.556 0.000 0.000 0.300 71 H C 2.516 177.743 175.328 -0.168 0.000 1.087 71 H CA 1.546 57.529 56.048 -0.108 0.000 1.319 71 H CB -0.344 29.419 29.762 0.002 0.000 1.379 71 H HN 0.343 nan 8.280 nan 0.000 0.501 72 I N 0.325 120.689 120.570 -0.342 0.000 2.127 72 I HA -0.344 3.826 4.170 0.000 0.000 0.241 72 I C 2.102 177.963 176.117 -0.426 0.000 1.075 72 I CA 1.558 62.621 61.300 -0.394 0.000 1.334 72 I CB -0.340 37.462 38.000 -0.329 0.000 1.040 72 I HN 0.340 nan 8.210 nan 0.000 0.405 73 N N 0.095 118.471 118.700 -0.540 0.000 2.106 73 N HA -0.181 4.559 4.740 0.000 0.000 0.188 73 N C 1.869 176.909 175.510 -0.784 0.000 1.029 73 N CA 1.597 54.165 53.050 -0.804 0.000 0.848 73 N CB -0.710 36.895 38.487 -1.469 0.000 1.007 73 N HN 0.469 nan 8.380 nan 0.000 0.423 74 H N 0.260 118.917 119.070 -0.688 0.000 2.389 74 H HA 0.154 4.710 4.556 0.000 0.000 0.299 74 H C 2.146 176.951 175.328 -0.871 0.000 1.081 74 H CA 1.258 56.790 56.048 -0.860 0.000 1.345 74 H CB -0.113 29.052 29.762 -0.996 0.000 1.393 74 H HN 0.108 nan 8.280 nan 0.000 0.520 75 S N 0.116 115.607 115.700 -0.349 0.000 2.370 75 S HA -0.146 4.324 4.470 0.000 0.000 0.226 75 S C 2.181 176.731 174.600 -0.084 0.000 1.033 75 S CA 1.320 59.494 58.200 -0.044 0.000 1.011 75 S CB -0.228 62.935 63.200 -0.061 0.000 0.852 75 S HN 0.302 nan 8.310 nan 0.000 0.457 76 I N 0.252 120.738 120.570 -0.139 0.000 2.202 76 I HA -0.161 4.009 4.170 0.000 0.000 0.242 76 I C 2.140 178.276 176.117 0.032 0.000 1.091 76 I CA 1.098 62.389 61.300 -0.015 0.000 1.368 76 I CB -0.367 37.665 38.000 0.053 0.000 1.058 76 I HN 0.185 nan 8.210 nan 0.000 0.410 77 F N 1.101 120.885 119.950 -0.278 0.000 2.091 77 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 77 F C 2.092 177.844 175.800 -0.080 0.000 1.103 77 F CA 1.465 59.319 58.000 -0.244 0.000 1.228 77 F CB -0.739 38.026 39.000 -0.391 0.000 0.984 77 F HN 0.072 nan 8.300 nan 0.000 0.477 78 W N -0.100 121.240 121.300 0.066 0.000 2.374 78 W HA -0.183 4.477 4.660 -0.000 0.000 0.288 78 W C 2.618 179.086 176.519 -0.084 0.000 1.218 78 W CA 1.098 58.408 57.345 -0.058 0.000 1.245 78 W CB -1.135 28.365 29.460 0.067 0.000 1.126 78 W HN 0.089 nan 8.180 nan 0.000 0.545 79 T N -2.717 111.940 114.554 0.173 0.000 3.055 79 T HA -0.074 4.276 4.350 0.000 0.000 0.265 79 T C 1.129 175.837 174.700 0.014 0.000 1.111 79 T CA 1.176 63.330 62.100 0.089 0.000 1.118 79 T CB -0.696 68.224 68.868 0.086 0.000 0.909 79 T HN 0.255 nan 8.240 nan 0.000 0.501 80 N N 0.389 119.071 118.700 -0.030 0.000 2.467 80 N HA 0.241 4.981 4.740 0.000 0.000 0.184 80 N C -0.245 175.141 175.510 -0.207 0.000 1.106 80 N CA 0.021 53.012 53.050 -0.098 0.000 0.892 80 N CB 0.002 38.454 38.487 -0.058 0.000 0.969 80 N HN 0.432 nan 8.380 nan 0.000 0.454 81 L N -0.678 120.430 121.223 -0.191 0.000 2.333 81 L HA 0.576 4.916 4.340 0.000 0.000 0.269 81 L C -0.282 176.522 176.870 -0.109 0.000 1.010 81 L CA -0.702 54.017 54.840 -0.201 0.000 0.818 81 L CB 2.074 43.977 42.059 -0.260 0.000 1.306 81 L HN -0.239 nan 8.230 nan 0.000 0.430 82 S N 0.092 115.737 115.700 -0.093 0.000 2.542 82 S HA 0.418 4.888 4.470 0.000 0.000 0.276 82 S C -2.341 172.246 174.600 -0.022 0.000 1.148 82 S CA -0.773 57.399 58.200 -0.046 0.000 0.886 82 S CB 1.967 65.146 63.200 -0.034 0.000 1.109 82 S HN 0.419 nan 8.310 nan 0.000 0.458 83 P HA -0.001 nan 4.420 nan 0.000 0.222 83 P C 0.365 177.685 177.300 0.034 0.000 1.147 83 P CA 0.977 64.091 63.100 0.023 0.000 0.790 83 P CB -0.026 31.683 31.700 0.015 0.000 0.780 84 N N -0.449 118.266 118.700 0.024 0.000 2.270 84 N HA 0.088 4.828 4.740 0.000 0.000 0.198 84 N C 1.263 176.798 175.510 0.041 0.000 1.117 84 N CA 0.279 53.349 53.050 0.034 0.000 0.845 84 N CB 0.093 38.598 38.487 0.029 0.000 0.980 84 N HN 0.158 nan 8.380 nan 0.000 0.486 85 G N -0.692 108.121 108.800 0.022 0.000 2.630 85 G HA2 0.574 4.534 3.960 0.000 0.000 0.223 85 G HA3 0.574 4.534 3.960 0.000 0.000 0.223 85 G C 0.346 175.288 174.900 0.071 0.000 1.434 85 G CA 0.114 45.228 45.100 0.024 0.000 1.057 85 G HN 0.353 nan 8.290 nan 0.000 0.570 86 G N -2.874 105.983 108.800 0.095 0.000 2.710 86 G HA2 0.489 4.450 3.960 0.000 0.000 0.668 86 G HA3 0.489 4.450 3.960 0.000 0.000 0.668 86 G C 0.863 175.984 174.900 0.369 0.000 1.320 86 G CA 0.405 45.629 45.100 0.206 0.000 0.860 86 G HN 2.714 nan 8.290 nan 0.000 0.538 87 G N -0.750 108.242 108.800 0.321 0.000 2.552 87 G HA2 0.102 4.062 3.960 0.000 0.000 0.265 87 G HA3 0.102 4.062 3.960 0.000 0.000 0.265 87 G C -0.030 174.924 174.900 0.090 0.000 1.234 87 G CA 0.944 46.157 45.100 0.188 0.000 0.944 87 G HN 1.579 nan 8.290 nan 0.000 0.568 88 E N 1.649 121.648 120.200 -0.335 0.000 2.207 88 E HA 0.497 4.847 4.350 0.000 0.000 0.270 88 E C -2.307 173.733 176.600 -0.933 0.000 0.927 88 E CA -1.668 54.120 56.400 -1.020 0.000 0.799 88 E CB 2.199 31.279 29.700 -1.033 0.000 1.172 88 E HN 0.438 nan 8.360 nan 0.000 0.404 89 P HA 0.095 nan 4.420 nan 0.000 0.272 89 P C -0.899 176.143 177.300 -0.430 0.000 1.223 89 P CA -0.113 62.479 63.100 -0.846 0.000 0.784 89 P CB 0.953 32.126 31.700 -0.878 0.000 0.923 90 K N 0.583 120.862 120.400 -0.203 0.000 2.123 90 K HA 0.600 4.920 4.320 0.000 0.000 0.248 90 K C 0.696 177.242 176.600 -0.090 0.000 0.969 90 K CA -0.226 55.984 56.287 -0.129 0.000 0.882 90 K CB 0.839 33.300 32.500 -0.064 0.000 1.080 90 K HN 0.804 nan 8.250 nan 0.000 0.441 91 G N 1.076 109.832 108.800 -0.073 0.000 2.562 91 G HA2 -0.352 3.608 3.960 0.000 0.000 0.250 91 G HA3 -0.352 3.608 3.960 0.000 0.000 0.250 91 G C 0.742 175.612 174.900 -0.050 0.000 1.269 91 G CA 0.458 45.529 45.100 -0.048 0.000 0.919 91 G HN 0.789 nan 8.290 nan 0.000 0.574 92 E N -0.655 119.527 120.200 -0.030 0.000 2.153 92 E HA -0.110 4.240 4.350 0.000 0.000 0.194 92 E C 2.673 179.261 176.600 -0.020 0.000 0.988 92 E CA 1.588 57.976 56.400 -0.020 0.000 0.811 92 E CB -0.145 29.549 29.700 -0.011 0.000 0.746 92 E HN 0.539 nan 8.360 nan 0.000 0.466 93 L N 0.902 122.111 121.223 -0.024 0.000 2.079 93 L HA -0.167 4.173 4.340 0.000 0.000 0.210 93 L C 2.208 179.036 176.870 -0.071 0.000 1.081 93 L CA 1.416 56.244 54.840 -0.021 0.000 0.752 93 L CB -0.613 41.448 42.059 0.004 0.000 0.896 93 L HN 0.284 nan 8.230 nan 0.000 0.433 94 L N -0.617 120.531 121.223 -0.124 0.000 2.093 94 L HA -0.125 4.215 4.340 0.000 0.000 0.208 94 L C 2.349 179.182 176.870 -0.062 0.000 1.085 94 L CA 1.645 56.398 54.840 -0.146 0.000 0.755 94 L CB -0.760 41.174 42.059 -0.208 0.000 0.904 94 L HN 0.303 nan 8.230 nan 0.000 0.435 95 E N -0.096 120.078 120.200 -0.043 0.000 2.152 95 E HA -0.058 4.292 4.350 0.000 0.000 0.192 95 E C 2.229 178.830 176.600 0.002 0.000 0.983 95 E CA 1.100 57.490 56.400 -0.017 0.000 0.818 95 E CB -0.463 29.228 29.700 -0.015 0.000 0.758 95 E HN 0.600 nan 8.360 nan 0.000 0.467 96 A N 1.378 124.206 122.820 0.012 0.000 1.902 96 A HA -0.126 4.194 4.320 0.000 0.000 0.217 96 A C 2.339 179.940 177.584 0.028 0.000 1.181 96 A CA 1.000 53.058 52.037 0.036 0.000 0.623 96 A CB -0.668 18.383 19.000 0.085 0.000 0.818 96 A HN 0.162 nan 8.150 nan 0.000 0.443 97 I N -0.444 120.151 120.570 0.042 0.000 2.208 97 I HA -0.306 3.864 4.170 0.000 0.000 0.245 97 I C 2.456 178.663 176.117 0.150 0.000 1.097 97 I CA 1.721 63.099 61.300 0.130 0.000 1.363 97 I CB -0.224 37.767 38.000 -0.014 0.000 1.051 97 I HN 0.309 nan 8.210 nan 0.000 0.413 98 K N 0.141 120.586 120.400 0.074 0.000 2.057 98 K HA -0.184 4.136 4.320 0.000 0.000 0.206 98 K C 2.271 178.885 176.600 0.023 0.000 1.050 98 K CA 1.041 57.368 56.287 0.066 0.000 0.935 98 K CB -0.221 32.300 32.500 0.035 0.000 0.715 98 K HN 0.221 nan 8.250 nan 0.000 0.439 99 R N 1.069 121.562 120.500 -0.012 0.000 2.081 99 R HA -0.158 4.182 4.340 0.000 0.000 0.235 99 R C 0.906 177.130 176.300 -0.127 0.000 1.131 99 R CA 1.928 58.000 56.100 -0.047 0.000 0.960 99 R CB 0.045 30.325 30.300 -0.033 0.000 0.856 99 R HN 0.143 nan 8.270 nan 0.000 0.436 100 D N -1.274 118.984 120.400 -0.238 0.000 2.301 100 D HA -0.005 4.635 4.640 0.000 0.000 0.206 100 D C 0.908 176.770 176.300 -0.730 0.000 0.979 100 D CA 0.885 54.550 54.000 -0.558 0.000 0.874 100 D CB 0.246 40.573 40.800 -0.787 0.000 0.968 100 D HN 0.273 nan 8.370 nan 0.000 0.510 101 F N -1.181 118.783 119.950 0.025 0.000 2.767 101 F HA 0.319 4.846 4.527 0.000 0.000 0.323 101 F C 1.855 177.680 175.800 0.042 0.000 1.091 101 F CA 0.112 58.146 58.000 0.056 0.000 1.192 101 F CB 1.404 40.494 39.000 0.150 0.000 1.056 101 F HN 0.030 nan 8.300 nan 0.000 0.571 102 G N 0.745 109.630 108.800 0.142 0.000 2.345 102 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 102 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 102 G C 0.266 175.226 174.900 0.100 0.000 1.058 102 G CA 0.144 45.300 45.100 0.093 0.000 0.632 102 G HN 0.846 nan 8.290 nan 0.000 0.508 103 S N -1.733 114.058 115.700 0.152 0.000 2.645 103 S HA 0.559 5.029 4.470 0.000 0.000 0.268 103 S C 0.292 175.016 174.600 0.207 0.000 1.110 103 S CA 0.465 58.750 58.200 0.143 0.000 0.823 103 S CB 0.343 63.599 63.200 0.094 0.000 1.091 103 S HN 1.346 nan 8.310 nan 0.000 0.466 104 F N 1.794 121.770 119.950 0.044 0.000 2.134 104 F HA 0.029 4.556 4.527 0.000 0.000 0.299 104 F C 1.760 177.590 175.800 0.049 0.000 1.097 104 F CA 2.339 60.376 58.000 0.061 0.000 1.264 104 F CB -0.509 38.463 39.000 -0.047 0.000 1.001 104 F HN 0.711 nan 8.300 nan 0.000 0.479 105 D N 0.304 120.678 120.400 -0.043 0.000 2.117 105 D HA -0.167 4.473 4.640 0.000 0.000 0.197 105 D C 2.234 178.393 176.300 -0.236 0.000 0.987 105 D CA 1.356 55.230 54.000 -0.209 0.000 0.829 105 D CB -0.259 40.496 40.800 -0.074 0.000 0.961 105 D HN 0.321 nan 8.370 nan 0.000 0.460 106 K N -0.380 119.967 120.400 -0.088 0.000 2.057 106 K HA -0.109 4.211 4.320 0.000 0.000 0.206 106 K C 2.049 178.582 176.600 -0.112 0.000 1.050 106 K CA 0.632 56.889 56.287 -0.050 0.000 0.935 106 K CB -0.274 32.265 32.500 0.065 0.000 0.715 106 K HN 0.118 nan 8.250 nan 0.000 0.439 107 F N 2.294 122.104 119.950 -0.234 0.000 2.095 107 F HA -0.215 4.312 4.527 0.000 0.000 0.298 107 F C 1.762 177.282 175.800 -0.466 0.000 1.104 107 F CA 1.601 59.320 58.000 -0.469 0.000 1.232 107 F CB -0.094 38.677 39.000 -0.382 0.000 0.987 107 F HN -0.176 nan 8.300 nan 0.000 0.475 108 K N -0.058 119.689 120.400 -1.087 0.000 2.097 108 K HA -0.214 4.106 4.320 0.000 0.000 0.206 108 K C 2.058 178.255 176.600 -0.671 0.000 1.049 108 K CA 1.720 57.230 56.287 -1.295 0.000 0.933 108 K CB -0.270 31.293 32.500 -1.560 0.000 0.717 108 K HN 0.262 nan 8.250 nan 0.000 0.442 109 E N 0.931 120.848 120.200 -0.472 0.000 2.077 109 E HA -0.154 4.197 4.350 0.000 0.000 0.193 109 E C 1.714 178.183 176.600 -0.219 0.000 0.989 109 E CA 1.413 57.653 56.400 -0.266 0.000 0.800 109 E CB 0.219 29.808 29.700 -0.185 0.000 0.746 109 E HN 0.109 nan 8.360 nan 0.000 0.452 110 K N -0.176 120.061 120.400 -0.272 0.000 2.025 110 K HA -0.131 4.189 4.320 0.000 0.000 0.207 110 K C 2.151 178.627 176.600 -0.208 0.000 1.049 110 K CA 0.865 57.033 56.287 -0.199 0.000 0.933 110 K CB -0.365 32.020 32.500 -0.192 0.000 0.714 110 K HN 0.159 nan 8.250 nan 0.000 0.438 111 L N 1.612 122.623 121.223 -0.353 0.000 2.093 111 L HA -0.101 4.239 4.340 0.000 0.000 0.208 111 L C 2.059 178.873 176.870 -0.093 0.000 1.085 111 L CA 1.829 56.543 54.840 -0.211 0.000 0.755 111 L CB -0.766 41.128 42.059 -0.275 0.000 0.904 111 L HN 0.093 nan 8.230 nan 0.000 0.435 112 T N -0.111 114.411 114.554 -0.053 0.000 2.708 112 T HA -0.168 4.182 4.350 0.000 0.000 0.266 112 T C 1.918 176.593 174.700 -0.042 0.000 1.037 112 T CA 1.462 63.566 62.100 0.006 0.000 1.146 112 T CB -0.524 68.374 68.868 0.051 0.000 0.865 112 T HN 0.517 nan 8.240 nan 0.000 0.435 113 A N 1.441 124.226 122.820 -0.059 0.000 1.908 113 A HA 0.096 4.416 4.320 0.000 0.000 0.218 113 A C 2.630 180.189 177.584 -0.041 0.000 1.181 113 A CA 1.939 53.947 52.037 -0.048 0.000 0.627 113 A CB -1.104 17.868 19.000 -0.047 0.000 0.818 113 A HN 0.517 nan 8.150 nan 0.000 0.445 114 A N -0.692 122.104 122.820 -0.040 0.000 1.933 114 A HA -0.041 4.279 4.320 0.000 0.000 0.218 114 A C 2.428 179.989 177.584 -0.039 0.000 1.175 114 A CA 2.078 54.103 52.037 -0.019 0.000 0.628 114 A CB -0.662 18.343 19.000 0.009 0.000 0.814 114 A HN 0.468 nan 8.150 nan 0.000 0.444 115 S N -0.390 115.269 115.700 -0.069 0.000 2.362 115 S HA -0.101 4.369 4.470 0.000 0.000 0.221 115 S C 2.024 176.558 174.600 -0.110 0.000 1.032 115 S CA 1.387 59.520 58.200 -0.110 0.000 0.973 115 S CB -0.705 62.404 63.200 -0.151 0.000 0.849 115 S HN 0.818 nan 8.310 nan 0.000 0.465 116 V N 0.923 120.785 119.914 -0.086 0.000 2.594 116 V HA 0.051 4.171 4.120 0.000 0.000 0.253 116 V C 2.118 178.169 176.094 -0.072 0.000 1.069 116 V CA 1.834 64.087 62.300 -0.079 0.000 1.082 116 V CB -1.591 30.198 31.823 -0.057 0.000 0.680 116 V HN 0.444 nan 8.190 nan 0.000 0.469 117 G N 0.183 108.948 108.800 -0.059 0.000 2.534 117 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 117 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 117 G C 0.674 175.542 174.900 -0.053 0.000 1.128 117 G CA 0.505 45.577 45.100 -0.048 0.000 0.784 117 G HN 0.473 nan 8.290 nan 0.000 0.542 118 V N 1.246 121.119 119.914 -0.069 0.000 2.458 118 V HA 0.005 4.125 4.120 0.000 0.000 0.287 118 V C 0.390 176.427 176.094 -0.095 0.000 1.009 118 V CA 0.440 62.694 62.300 -0.077 0.000 1.091 118 V CB 0.794 32.556 31.823 -0.101 0.000 0.960 118 V HN 0.397 nan 8.190 nan 0.000 0.476 119 Q N 4.264 124.016 119.800 -0.079 0.000 3.006 119 Q HA 0.529 4.869 4.340 0.000 0.000 0.260 119 Q C 0.727 176.666 176.000 -0.103 0.000 1.356 119 Q CA 0.370 56.124 55.803 -0.081 0.000 1.070 119 Q CB 0.706 29.411 28.738 -0.056 0.000 1.507 119 Q HN 1.072 nan 8.270 nan 0.000 0.568 120 G N -0.343 108.369 108.800 -0.147 0.000 2.302 120 G HA2 -0.085 3.875 3.960 0.000 0.000 0.264 120 G HA3 -0.085 3.875 3.960 0.000 0.000 0.264 120 G C -1.000 173.704 174.900 -0.326 0.000 1.335 120 G CA -1.011 43.965 45.100 -0.207 0.000 0.982 120 G HN 0.231 nan 8.290 nan 0.000 0.473 121 S N -0.224 115.169 115.700 -0.511 0.000 2.586 121 S HA 0.830 5.300 4.470 0.000 0.000 0.274 121 S C 0.695 174.941 174.600 -0.590 0.000 1.281 121 S CA 0.723 58.367 58.200 -0.927 0.000 1.035 121 S CB 1.129 63.148 63.200 -1.967 0.000 0.962 121 S HN 2.129 nan 8.310 nan 0.000 0.512 122 G N 0.447 108.971 108.800 -0.459 0.000 2.356 122 G HA2 0.438 4.398 3.960 0.000 0.000 0.281 122 G HA3 0.438 4.398 3.960 0.000 0.000 0.281 122 G C -2.625 172.255 174.900 -0.034 0.000 1.246 122 G CA -0.876 44.249 45.100 0.042 0.000 0.889 122 G HN 0.558 nan 8.290 nan 0.000 0.486 123 W N -0.324 120.951 121.300 -0.042 0.000 3.022 123 W HA 0.638 5.298 4.660 0.000 0.000 0.335 123 W C 0.273 176.645 176.519 -0.245 0.000 1.133 123 W CA -0.190 57.014 57.345 -0.234 0.000 1.219 123 W CB 2.344 31.648 29.460 -0.260 0.000 1.409 123 W HN 0.902 nan 8.180 nan 0.000 0.507 124 G N 1.182 109.869 108.800 -0.187 0.000 2.348 124 G HA2 0.594 4.554 3.960 0.000 0.000 0.312 124 G HA3 0.594 4.554 3.960 0.000 0.000 0.312 124 G C -1.950 172.769 174.900 -0.301 0.000 1.126 124 G CA -0.431 44.585 45.100 -0.140 0.000 0.865 124 G HN 0.461 nan 8.290 nan 0.000 0.474 125 W N 1.212 122.581 121.300 0.115 0.000 2.915 125 W HA 0.477 5.137 4.660 0.000 0.000 0.337 125 W C -0.632 175.990 176.519 0.172 0.000 1.102 125 W CA -0.951 56.472 57.345 0.131 0.000 1.224 125 W CB 2.331 31.848 29.460 0.096 0.000 1.416 125 W HN 0.435 nan 8.180 nan 0.000 0.503 126 L N 3.588 125.118 121.223 0.512 0.000 2.260 126 L HA 0.848 5.188 4.340 0.000 0.000 0.289 126 L C 0.088 177.232 176.870 0.457 0.000 1.057 126 L CA 0.228 55.367 54.840 0.497 0.000 0.811 126 L CB 0.096 42.488 42.059 0.555 0.000 1.184 126 L HN 0.462 nan 8.230 nan 0.000 0.429 127 G N 3.405 112.430 108.800 0.376 0.000 2.600 127 G HA2 0.499 4.459 3.960 0.000 0.000 0.303 127 G HA3 0.499 4.459 3.960 0.000 0.000 0.303 127 G C -1.784 173.308 174.900 0.320 0.000 1.253 127 G CA -0.543 44.723 45.100 0.277 0.000 0.974 127 G HN 0.444 nan 8.290 nan 0.000 0.483 128 F N 1.207 121.222 119.950 0.107 0.000 2.444 128 F HA 0.449 4.976 4.527 -0.000 0.000 0.342 128 F C 0.036 175.871 175.800 0.059 0.000 1.121 128 F CA -1.298 56.758 58.000 0.095 0.000 0.997 128 F CB 1.894 40.934 39.000 0.066 0.000 1.130 128 F HN 0.338 nan 8.300 nan 0.000 0.454 129 N N 6.082 124.511 118.700 -0.451 0.000 2.439 129 N HA 0.098 4.838 4.740 0.000 0.000 0.243 129 N C 0.625 175.836 175.510 -0.499 0.000 1.088 129 N CA 0.114 52.957 53.050 -0.345 0.000 0.940 129 N CB 0.716 39.056 38.487 -0.244 0.000 1.180 129 N HN 0.732 nan 8.380 nan 0.000 0.505 130 K N 2.034 122.358 120.400 -0.128 0.000 2.211 130 K HA -0.162 4.158 4.320 0.000 0.000 0.203 130 K C 1.281 177.838 176.600 -0.071 0.000 1.050 130 K CA 0.892 57.199 56.287 0.033 0.000 0.945 130 K CB 0.329 32.906 32.500 0.129 0.000 0.732 130 K HN 0.642 nan 8.250 nan 0.000 0.451 131 E N 0.991 121.118 120.200 -0.122 0.000 2.107 131 E HA -0.147 4.203 4.350 0.000 0.000 0.191 131 E C 1.832 178.316 176.600 -0.193 0.000 0.982 131 E CA 0.779 57.107 56.400 -0.119 0.000 0.809 131 E CB 0.298 29.939 29.700 -0.098 0.000 0.756 131 E HN 0.053 nan 8.360 nan 0.000 0.459 132 R N -0.552 119.739 120.500 -0.349 0.000 2.254 132 R HA 0.104 4.444 4.340 0.000 0.000 0.195 132 R C 1.086 177.038 176.300 -0.580 0.000 0.957 132 R CA 0.806 56.576 56.100 -0.550 0.000 1.024 132 R CB 0.241 29.955 30.300 -0.977 0.000 0.952 132 R HN 0.335 nan 8.270 nan 0.000 0.484 133 G N 2.666 111.174 108.800 -0.487 0.000 2.246 133 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 133 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 133 G C -0.074 174.628 174.900 -0.331 0.000 1.055 133 G CA 1.086 46.015 45.100 -0.285 0.000 0.851 133 G HN 0.706 nan 8.290 nan 0.000 0.500 134 H N -3.171 115.502 119.070 -0.662 0.000 2.960 134 H HA 0.671 5.227 4.556 0.000 0.000 0.323 134 H C -0.138 174.883 175.328 -0.511 0.000 1.326 134 H CA -1.546 54.255 56.048 -0.412 0.000 1.124 134 H CB 1.031 30.657 29.762 -0.227 0.000 1.853 134 H HN 0.123 nan 8.280 nan 0.000 0.536 135 L N 0.820 122.063 121.223 0.033 0.000 2.464 135 L HA 0.244 4.584 4.340 0.000 0.000 0.264 135 L C 0.037 176.959 176.870 0.086 0.000 1.199 135 L CA 0.114 55.030 54.840 0.127 0.000 0.818 135 L CB 0.766 42.966 42.059 0.236 0.000 1.102 135 L HN 0.616 nan 8.230 nan 0.000 0.473 136 Q N 1.647 121.609 119.800 0.269 0.000 2.327 136 Q HA 0.466 4.807 4.340 0.000 0.000 0.265 136 Q C -1.556 174.662 176.000 0.364 0.000 0.993 136 Q CA -0.452 55.508 55.803 0.262 0.000 0.885 136 Q CB 2.131 30.964 28.738 0.158 0.000 1.379 136 Q HN 0.518 nan 8.270 nan 0.000 0.408 137 I N 2.378 123.183 120.570 0.393 0.000 2.440 137 I HA 0.788 4.958 4.170 0.000 0.000 0.294 137 I C -0.209 176.046 176.117 0.230 0.000 0.995 137 I CA -0.362 61.123 61.300 0.308 0.000 1.306 137 I CB 1.663 39.800 38.000 0.227 0.000 1.407 137 I HN 0.723 nan 8.210 nan 0.000 0.501 138 A N 4.410 127.374 122.820 0.240 0.000 2.594 138 A HA 0.880 5.200 4.320 0.000 0.000 0.295 138 A C -1.330 176.405 177.584 0.252 0.000 1.071 138 A CA -0.573 51.588 52.037 0.207 0.000 0.685 138 A CB 1.580 20.686 19.000 0.177 0.000 1.285 138 A HN 0.757 nan 8.150 nan 0.000 0.405 139 A N 0.051 122.985 122.820 0.191 0.000 2.340 139 A HA 0.706 5.026 4.320 0.000 0.000 0.331 139 A C -0.477 177.236 177.584 0.216 0.000 1.140 139 A CA -0.420 51.734 52.037 0.196 0.000 0.801 139 A CB 0.703 19.764 19.000 0.102 0.000 1.234 139 A HN 1.334 nan 8.150 nan 0.000 0.469 140 C N 2.826 122.296 119.300 0.284 0.000 2.563 140 C HA 0.745 5.205 4.460 0.000 0.000 0.314 140 C C -2.467 172.664 174.990 0.236 0.000 1.199 140 C CA -0.999 58.169 59.018 0.251 0.000 1.564 140 C CB 1.670 29.593 27.740 0.306 0.000 2.173 140 C HN 0.746 nan 8.230 nan 0.000 0.485 141 P HA 0.250 nan 4.420 nan 0.000 0.282 141 P C -0.045 177.408 177.300 0.255 0.000 1.249 141 P CA 0.503 63.690 63.100 0.146 0.000 0.806 141 P CB 0.685 32.440 31.700 0.091 0.000 0.984 142 N N 1.546 120.398 118.700 0.254 0.000 1.222 142 N HA -0.216 4.524 4.740 0.000 0.000 0.134 142 N C 0.685 176.712 175.510 0.862 0.000 0.787 142 N CA 1.015 54.388 53.050 0.538 0.000 0.929 142 N CB -1.371 37.394 38.487 0.463 0.000 1.170 142 N HN 0.557 nan 8.380 nan 0.000 0.541 143 Q N 1.525 121.700 119.800 0.626 0.000 2.188 143 Q HA 0.215 4.555 4.340 0.000 0.000 0.212 143 Q C -0.946 175.088 176.000 0.057 0.000 0.846 143 Q CA 0.036 55.975 55.803 0.226 0.000 0.989 143 Q CB -0.182 28.410 28.738 -0.245 0.000 1.114 143 Q HN 0.416 nan 8.270 nan 0.000 0.488 144 D N 3.781 124.273 120.400 0.154 0.000 2.451 144 D HA 0.025 4.665 4.640 0.000 0.000 0.254 144 D C -2.098 174.176 176.300 -0.042 0.000 1.204 144 D CA -0.665 53.369 54.000 0.057 0.000 0.896 144 D CB 0.669 41.523 40.800 0.091 0.000 1.136 144 D HN 0.116 nan 8.370 nan 0.000 0.499 145 P HA 0.046 nan 4.420 nan 0.000 0.281 145 P C 0.721 177.838 177.300 -0.306 0.000 1.249 145 P CA -0.696 62.239 63.100 -0.274 0.000 0.810 145 P CB 1.329 32.855 31.700 -0.290 0.000 1.008 146 L N 2.212 123.094 121.223 -0.568 0.000 1.994 146 L HA -0.184 4.156 4.340 0.000 0.000 0.208 146 L C 2.765 179.428 176.870 -0.345 0.000 1.071 146 L CA 2.069 56.572 54.840 -0.562 0.000 0.745 146 L CB -1.164 40.239 42.059 -1.094 0.000 0.892 146 L HN 0.446 nan 8.230 nan 0.000 0.431 147 Q N -1.130 118.460 119.800 -0.351 0.000 2.046 147 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 147 Q C 1.982 177.893 176.000 -0.149 0.000 0.975 147 Q CA 1.553 57.227 55.803 -0.215 0.000 0.836 147 Q CB -0.450 28.171 28.738 -0.196 0.000 0.896 147 Q HN 0.615 nan 8.270 nan 0.000 0.428 148 G N -0.630 108.079 108.800 -0.151 0.000 2.471 148 G HA2 -0.204 3.757 3.960 0.000 0.000 0.219 148 G HA3 -0.204 3.757 3.960 0.000 0.000 0.219 148 G C 1.324 176.179 174.900 -0.075 0.000 1.125 148 G CA 1.308 46.348 45.100 -0.100 0.000 0.775 148 G HN 0.552 nan 8.290 nan 0.000 0.548 149 T N -3.455 111.048 114.554 -0.084 0.000 2.990 149 T HA 0.094 4.444 4.350 0.000 0.000 0.250 149 T C 1.950 176.625 174.700 -0.041 0.000 1.041 149 T CA 1.454 63.525 62.100 -0.049 0.000 1.010 149 T CB 0.306 69.156 68.868 -0.031 0.000 1.003 149 T HN 0.273 nan 8.240 nan 0.000 0.499 150 T N -3.285 111.233 114.554 -0.060 0.000 2.969 150 T HA 0.533 4.883 4.350 0.000 0.000 0.258 150 T C 1.957 176.630 174.700 -0.045 0.000 0.962 150 T CA 0.841 62.916 62.100 -0.042 0.000 0.903 150 T CB 0.108 68.954 68.868 -0.036 0.000 1.177 150 T HN 0.860 nan 8.240 nan 0.000 0.511 151 G N 1.975 110.738 108.800 -0.062 0.000 2.320 151 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 151 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 151 G C 0.040 174.912 174.900 -0.047 0.000 1.033 151 G CA 0.124 45.193 45.100 -0.051 0.000 0.620 151 G HN 0.678 nan 8.290 nan 0.000 0.517 152 L N 2.192 123.384 121.223 -0.051 0.000 2.490 152 L HA 0.256 4.596 4.340 0.000 0.000 0.274 152 L C 0.824 177.657 176.870 -0.062 0.000 1.201 152 L CA -0.505 54.316 54.840 -0.030 0.000 0.869 152 L CB 0.316 42.364 42.059 -0.018 0.000 1.123 152 L HN 0.058 nan 8.230 nan 0.000 0.484 153 I N 5.066 125.648 120.570 0.020 0.000 2.352 153 I HA 0.214 4.384 4.170 0.000 0.000 0.290 153 I C -1.878 174.220 176.117 -0.031 0.000 1.036 153 I CA -2.637 58.658 61.300 -0.007 0.000 1.336 153 I CB 0.573 38.620 38.000 0.079 0.000 1.407 153 I HN 0.312 nan 8.210 nan 0.000 0.497 154 P HA 0.225 nan 4.420 nan 0.000 0.276 154 P C 0.230 177.570 177.300 0.067 0.000 1.235 154 P CA -0.120 62.861 63.100 -0.199 0.000 0.772 154 P CB 1.576 32.869 31.700 -0.679 0.000 0.871 155 L N 2.140 123.513 121.223 0.250 0.000 2.515 155 L HA 0.315 4.655 4.340 0.000 0.000 0.202 155 L C 0.689 177.753 176.870 0.322 0.000 1.056 155 L CA 0.345 55.342 54.840 0.262 0.000 0.847 155 L CB 0.010 42.234 42.059 0.276 0.000 1.131 155 L HN 0.256 nan 8.230 nan 0.000 0.484 156 L N 0.415 121.898 121.223 0.434 0.000 2.470 156 L HA 0.772 5.112 4.340 0.000 0.000 0.268 156 L C -0.634 176.393 176.870 0.262 0.000 0.964 156 L CA -0.245 54.788 54.840 0.322 0.000 0.839 156 L CB 1.745 43.965 42.059 0.268 0.000 1.276 156 L HN -0.049 nan 8.230 nan 0.000 0.403 157 G N 5.378 114.127 108.800 -0.085 0.000 2.452 157 G HA2 0.679 4.639 3.960 0.000 0.000 0.324 157 G HA3 0.679 4.639 3.960 0.000 0.000 0.324 157 G C -1.325 173.382 174.900 -0.322 0.000 1.214 157 G CA -0.456 44.123 45.100 -0.870 0.000 0.947 157 G HN 0.404 nan 8.290 nan 0.000 0.478 158 I N 2.058 122.345 120.570 -0.472 0.000 2.411 158 I HA 0.230 4.400 4.170 0.000 0.000 0.284 158 I C -0.758 174.869 176.117 -0.816 0.000 1.012 158 I CA -1.281 59.755 61.300 -0.441 0.000 1.119 158 I CB 1.409 39.185 38.000 -0.374 0.000 1.261 158 I HN 0.382 nan 8.210 nan 0.000 0.448 159 D N 6.104 125.656 120.400 -1.414 0.000 2.343 159 D HA 0.209 4.849 4.640 0.000 0.000 0.255 159 D C 0.615 176.333 176.300 -0.969 0.000 1.187 159 D CA 0.066 52.887 54.000 -1.964 0.000 0.875 159 D CB 1.269 40.709 40.800 -2.267 0.000 1.136 159 D HN 0.374 nan 8.370 nan 0.000 0.469 160 V N 1.510 120.960 119.914 -0.774 0.000 2.988 160 V HA 0.386 4.506 4.120 0.000 0.000 0.356 160 V C -0.047 175.825 176.094 -0.370 0.000 1.380 160 V CA -1.058 60.972 62.300 -0.451 0.000 1.184 160 V CB -1.112 30.510 31.823 -0.335 0.000 1.204 160 V HN 0.268 nan 8.190 nan 0.000 0.530 161 W N 1.374 122.268 121.300 -0.676 0.000 2.170 161 W HA 0.330 4.990 4.660 -0.000 0.000 0.342 161 W C 1.594 177.769 176.519 -0.573 0.000 1.294 161 W CA 0.204 57.184 57.345 -0.609 0.000 1.246 161 W CB 0.347 29.255 29.460 -0.921 0.000 1.156 161 W HN 0.294 nan 8.180 nan 0.000 0.572 162 E N 0.478 120.574 120.200 -0.174 0.000 2.160 162 E HA -0.279 4.071 4.350 0.000 0.000 0.195 162 E C 1.982 178.520 176.600 -0.103 0.000 0.991 162 E CA 1.594 57.922 56.400 -0.120 0.000 0.810 162 E CB -0.267 29.402 29.700 -0.052 0.000 0.742 162 E HN 0.638 nan 8.360 nan 0.000 0.466 163 H N -0.050 119.012 119.070 -0.013 0.000 2.489 163 H HA 0.162 4.718 4.556 -0.000 0.000 0.293 163 H C 0.968 176.121 175.328 -0.291 0.000 1.066 163 H CA 0.351 56.312 56.048 -0.145 0.000 1.305 163 H CB -0.108 29.464 29.762 -0.316 0.000 1.386 163 H HN 0.027 nan 8.280 nan 0.000 0.551 171 N N 1.506 120.196 118.700 -0.016 0.000 2.550 171 N HA -0.025 4.715 4.740 0.000 0.000 0.186 171 N C 0.297 175.789 175.510 -0.030 0.000 1.110 171 N CA 0.466 53.501 53.050 -0.026 0.000 0.912 171 N CB -0.035 38.439 38.487 -0.022 0.000 0.968 171 N HN 0.100 nan 8.380 nan 0.000 0.448 172 V N 2.080 121.980 119.914 -0.023 0.000 2.071 172 V HA 0.149 4.269 4.120 0.000 0.000 0.254 172 V C 1.833 177.910 176.094 -0.028 0.000 1.456 172 V CA -0.348 61.939 62.300 -0.021 0.000 1.383 172 V CB -0.459 31.358 31.823 -0.010 0.000 1.433 172 V HN 0.218 nan 8.190 nan 0.000 0.499 173 R N 3.507 123.980 120.500 -0.044 0.000 2.119 173 R HA -0.178 4.162 4.340 0.000 0.000 0.246 173 R C -0.452 175.822 176.300 -0.043 0.000 1.146 173 R CA 2.136 58.201 56.100 -0.059 0.000 0.962 173 R CB -0.772 29.480 30.300 -0.079 0.000 0.863 173 R HN 0.520 nan 8.270 nan 0.000 0.442 174 P HA -0.064 nan 4.420 nan 0.000 0.220 174 P C -0.362 176.945 177.300 0.012 0.000 1.148 174 P CA 0.978 64.074 63.100 -0.008 0.000 0.803 174 P CB -0.006 31.691 31.700 -0.005 0.000 0.782 178 K N 1.113 121.600 120.400 0.143 0.000 2.097 178 K HA -0.062 4.258 4.320 0.000 0.000 0.206 178 K C 1.744 178.486 176.600 0.236 0.000 1.049 178 K CA 1.762 58.199 56.287 0.250 0.000 0.933 178 K CB 0.253 32.839 32.500 0.143 0.000 0.717 178 K HN 0.306 nan 8.250 nan 0.000 0.442 179 A N 1.232 124.129 122.820 0.129 0.000 1.929 179 A HA -0.089 4.231 4.320 0.000 0.000 0.216 179 A C 2.049 179.650 177.584 0.028 0.000 1.176 179 A CA 1.018 53.133 52.037 0.131 0.000 0.628 179 A CB -0.437 18.659 19.000 0.160 0.000 0.816 179 A HN 0.459 nan 8.150 nan 0.000 0.444 180 I N -1.622 118.903 120.570 -0.074 0.000 2.493 180 I HA -0.234 3.936 4.170 0.000 0.000 0.254 180 I C 1.911 177.882 176.117 -0.243 0.000 1.160 180 I CA 0.892 62.075 61.300 -0.196 0.000 1.445 180 I CB -0.100 37.727 38.000 -0.288 0.000 1.086 180 I HN 0.606 nan 8.210 nan 0.000 0.433 181 W N 0.913 122.195 121.300 -0.030 0.000 2.387 181 W HA -0.179 4.481 4.660 0.000 0.000 0.272 181 W C 2.141 178.653 176.519 -0.011 0.000 1.224 181 W CA 0.444 57.807 57.345 0.031 0.000 1.210 181 W CB -0.615 28.902 29.460 0.096 0.000 1.125 181 W HN 0.154 nan 8.180 nan 0.000 0.572 182 N N 0.204 118.909 118.700 0.008 0.000 2.512 182 N HA -0.081 4.659 4.740 0.000 0.000 0.183 182 N C 1.228 176.615 175.510 -0.206 0.000 1.073 182 N CA 1.625 54.548 53.050 -0.211 0.000 0.911 182 N CB 0.036 38.037 38.487 -0.810 0.000 0.964 182 N HN 0.250 nan 8.380 nan 0.000 0.447 183 V N -2.398 117.418 119.914 -0.164 0.000 3.166 183 V HA 0.318 4.438 4.120 0.000 0.000 0.332 183 V C 0.284 176.266 176.094 -0.187 0.000 1.434 183 V CA -0.534 61.688 62.300 -0.130 0.000 1.121 183 V CB 0.017 31.789 31.823 -0.085 0.000 1.062 183 V HN -0.171 nan 8.190 nan 0.000 0.489 184 I N 2.979 123.400 120.570 -0.249 0.000 2.618 184 I HA 0.178 4.348 4.170 0.000 0.000 0.284 184 I C 0.635 176.434 176.117 -0.531 0.000 1.146 184 I CA 0.584 61.579 61.300 -0.508 0.000 1.425 184 I CB 0.033 37.510 38.000 -0.872 0.000 1.383 184 I HN 0.286 nan 8.210 nan 0.000 0.562 185 N N 6.430 124.888 118.700 -0.404 0.000 2.663 185 N HA 0.027 4.767 4.740 0.000 0.000 0.250 185 N C 0.649 176.051 175.510 -0.181 0.000 1.129 185 N CA -0.137 52.781 53.050 -0.220 0.000 0.995 185 N CB 0.043 38.466 38.487 -0.107 0.000 1.324 185 N HN 0.460 nan 8.380 nan 0.000 0.512 186 W N 1.362 122.706 121.300 0.073 0.000 2.425 186 W HA -0.033 4.628 4.660 0.000 0.000 0.277 186 W C 2.012 178.560 176.519 0.049 0.000 1.231 186 W CA -0.005 57.384 57.345 0.074 0.000 1.248 186 W CB 0.203 29.698 29.460 0.060 0.000 1.117 186 W HN 0.555 nan 8.180 nan 0.000 0.568 187 E N 0.997 121.326 120.200 0.215 0.000 2.085 187 E HA -0.296 4.054 4.350 0.000 0.000 0.194 187 E C 2.130 178.795 176.600 0.107 0.000 0.994 187 E CA 1.456 57.937 56.400 0.134 0.000 0.801 187 E CB -0.465 29.287 29.700 0.088 0.000 0.743 187 E HN 0.268 nan 8.360 nan 0.000 0.453 188 N N 0.169 118.919 118.700 0.083 0.000 2.142 188 N HA -0.137 4.603 4.740 0.000 0.000 0.186 188 N C 1.945 177.511 175.510 0.094 0.000 1.023 188 N CA 1.508 54.598 53.050 0.066 0.000 0.852 188 N CB 0.085 38.594 38.487 0.037 0.000 0.998 188 N HN 0.081 nan 8.380 nan 0.000 0.424 189 V N 0.983 120.979 119.914 0.136 0.000 2.343 189 V HA -0.171 3.949 4.120 0.000 0.000 0.247 189 V C 2.413 178.620 176.094 0.188 0.000 1.051 189 V CA 1.890 64.309 62.300 0.200 0.000 1.036 189 V CB -1.056 30.966 31.823 0.333 0.000 0.654 189 V HN 0.372 nan 8.190 nan 0.000 0.451 190 T N -0.334 114.333 114.554 0.189 0.000 2.746 190 T HA -0.191 4.159 4.350 0.000 0.000 0.267 190 T C 1.824 176.560 174.700 0.060 0.000 1.039 190 T CA 1.671 63.841 62.100 0.116 0.000 1.142 190 T CB -0.237 68.694 68.868 0.105 0.000 0.866 190 T HN 0.618 nan 8.240 nan 0.000 0.444 191 E N 0.837 121.073 120.200 0.060 0.000 2.058 191 E HA -0.078 4.272 4.350 0.000 0.000 0.194 191 E C 1.336 177.943 176.600 0.013 0.000 0.997 191 E CA 0.771 57.189 56.400 0.031 0.000 0.801 191 E CB -0.036 29.685 29.700 0.035 0.000 0.746 191 E HN 0.465 nan 8.360 nan 0.000 0.450 195 A N -0.466 122.292 122.820 -0.105 0.000 2.168 195 A HA -0.009 4.311 4.320 0.000 0.000 0.215 195 A C 1.856 179.364 177.584 -0.126 0.000 1.152 195 A CA 1.324 53.308 52.037 -0.089 0.000 0.716 195 A CB -0.716 18.250 19.000 -0.056 0.000 0.794 195 A HN 0.582 nan 8.150 nan 0.000 0.465 196 C N -0.254 118.903 119.300 -0.238 0.000 2.696 196 C HA 0.180 4.641 4.460 0.000 0.000 0.264 196 C C 0.705 175.500 174.990 -0.324 0.000 1.288 196 C CA -0.335 58.481 59.018 -0.337 0.000 1.717 196 C CB -0.862 26.375 27.740 -0.839 0.000 1.893 196 C HN 0.252 nan 8.230 nan 0.000 0.577 197 K N 3.187 123.435 120.400 -0.254 0.000 2.021 197 K HA 0.154 4.475 4.320 0.000 0.000 0.238 197 K C 0.278 176.843 176.600 -0.058 0.000 1.149 197 K CA 0.794 56.993 56.287 -0.145 0.000 1.105 197 K CB -0.576 31.858 32.500 -0.109 0.000 1.246 197 K HN 0.614 nan 8.250 nan 0.000 0.307 198 K N 0.000 120.391 120.400 -0.016 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.300 56.287 0.022 0.000 0.838 198 K CB 0.000 32.510 32.500 0.016 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543