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 2py2_1_D DATA FIRST_RESID 4 DATA SEQUENCE cPTDWKMFNG RcFLFNPLQL HWADAQEScM KEGANLASIH SLEESTFVKE DATA SEQUENCE LTSADLIPSW IGGTDcQVST RWFWMDSTSM DYADWcAAQP DTTLTEccIQ DATA SEQUENCE MNVGIGKcWN DTPcTHLHSS IcAKPLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.125 174.090 0.059 0.000 1.270 4 c CA 0.000 56.362 56.329 0.055 0.000 1.963 4 c CB 0.000 42.613 42.510 0.172 0.000 2.134 5 P HA 0.225 nan 4.420 nan 0.000 0.269 5 P C 0.744 178.169 177.300 0.208 0.000 1.209 5 P CA 0.551 63.663 63.100 0.019 0.000 0.776 5 P CB 0.327 31.924 31.700 -0.172 0.000 0.876 6 T N 1.357 116.008 114.554 0.163 0.000 1.913 6 T HA -0.277 4.073 4.350 -0.000 0.000 0.148 6 T C 0.949 175.778 174.700 0.214 0.000 1.823 6 T CA 2.291 64.493 62.100 0.170 0.000 0.907 6 T CB -1.292 67.662 68.868 0.143 0.000 0.790 6 T HN 0.597 nan 8.240 nan 0.000 0.414 7 D N 0.197 120.746 120.400 0.249 0.000 2.324 7 D HA 0.086 4.726 4.640 -0.000 0.000 0.235 7 D C -0.159 176.197 176.300 0.093 0.000 1.095 7 D CA 0.245 54.325 54.000 0.134 0.000 0.871 7 D CB -0.098 40.719 40.800 0.028 0.000 0.906 7 D HN 0.442 nan 8.370 nan 0.000 0.522 8 W N 1.561 122.910 121.300 0.082 0.000 2.449 8 W HA 0.275 4.935 4.660 -0.000 0.000 0.331 8 W C 0.684 177.298 176.519 0.157 0.000 1.119 8 W CA -0.704 56.711 57.345 0.117 0.000 1.240 8 W CB 0.940 30.451 29.460 0.084 0.000 1.251 8 W HN -0.462 nan 8.180 nan 0.000 0.576 9 K N 3.584 124.240 120.400 0.426 0.000 2.206 9 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 9 K C -0.420 176.519 176.600 0.564 0.000 0.967 9 K CA -0.953 55.598 56.287 0.440 0.000 0.844 9 K CB 1.716 34.454 32.500 0.397 0.000 1.099 9 K HN 0.577 nan 8.250 nan 0.000 0.441 10 M N 3.258 123.111 119.600 0.421 0.000 2.249 10 M HA 0.362 4.842 4.480 -0.000 0.000 0.351 10 M C -1.338 175.077 176.300 0.193 0.000 1.180 10 M CA -0.374 55.106 55.300 0.300 0.000 1.127 10 M CB 0.404 33.102 32.600 0.163 0.000 1.546 10 M HN 0.554 nan 8.290 nan 0.000 0.461 11 F N 5.826 125.722 119.950 -0.089 0.000 2.839 11 F HA 0.272 4.799 4.527 -0.000 0.000 0.344 11 F C -0.314 175.401 175.800 -0.142 0.000 1.242 11 F CA -0.668 57.076 58.000 -0.426 0.000 1.091 11 F CB 0.676 38.916 39.000 -1.267 0.000 1.374 11 F HN 0.838 nan 8.300 nan 0.000 0.553 12 N N 4.431 122.591 118.700 -0.900 0.000 2.725 12 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 12 N C 0.968 176.268 175.510 -0.351 0.000 1.031 12 N CA 1.735 54.340 53.050 -0.742 0.000 0.720 12 N CB -0.782 36.984 38.487 -1.200 0.000 0.930 12 N HN 1.668 nan 8.380 nan 0.000 0.543 13 G N -0.888 107.785 108.800 -0.211 0.000 2.179 13 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 13 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 13 G C 0.161 175.001 174.900 -0.099 0.000 0.977 13 G CA 0.792 45.814 45.100 -0.131 0.000 0.641 13 G HN 0.624 nan 8.290 nan 0.000 0.533 14 R N -1.264 119.195 120.500 -0.069 0.000 2.854 14 R HA 0.716 5.055 4.340 -0.000 0.000 0.271 14 R C -0.763 175.509 176.300 -0.048 0.000 0.994 14 R CA -0.459 55.572 56.100 -0.115 0.000 0.945 14 R CB 1.713 31.893 30.300 -0.200 0.000 1.194 14 R HN 0.182 nan 8.270 nan 0.000 0.476 15 c N 1.728 120.244 118.600 -0.139 0.000 2.345 15 c HA 0.607 5.177 4.570 -0.000 0.000 0.323 15 c C -0.830 173.370 174.090 0.183 0.000 1.276 15 c CA -0.729 55.682 56.329 0.138 0.000 1.543 15 c CB -0.248 42.317 42.510 0.092 0.000 2.211 15 c HN 0.595 nan 8.230 nan 0.000 0.493 16 F N 2.739 123.006 119.950 0.530 0.000 2.556 16 F HA 0.822 5.349 4.527 -0.000 0.000 0.327 16 F C -0.113 175.745 175.800 0.097 0.000 1.059 16 F CA -0.957 57.279 58.000 0.393 0.000 0.953 16 F CB 1.427 40.642 39.000 0.359 0.000 1.227 16 F HN 0.308 nan 8.300 nan 0.000 0.478 17 L N 2.541 123.733 121.223 -0.052 0.000 2.493 17 L HA 0.523 4.863 4.340 -0.000 0.000 0.265 17 L C -2.016 174.760 176.870 -0.155 0.000 0.954 17 L CA -0.611 53.957 54.840 -0.453 0.000 0.844 17 L CB 1.569 42.712 42.059 -1.525 0.000 1.302 17 L HN 0.458 nan 8.230 nan 0.000 0.405 18 F N 4.856 124.677 119.950 -0.215 0.000 2.411 18 F HA 0.532 5.059 4.527 -0.000 0.000 0.350 18 F C -0.119 175.596 175.800 -0.143 0.000 1.114 18 F CA -0.225 57.694 58.000 -0.134 0.000 1.135 18 F CB 0.753 39.687 39.000 -0.111 0.000 1.120 18 F HN 0.671 nan 8.300 nan 0.000 0.495 19 N N 8.591 126.836 118.700 -0.758 0.000 2.501 19 N HA 0.353 5.093 4.740 -0.000 0.000 0.245 19 N C -2.052 172.918 175.510 -0.900 0.000 0.974 19 N CA -2.697 49.979 53.050 -0.623 0.000 0.941 19 N CB 1.417 39.701 38.487 -0.338 0.000 1.122 19 N HN 0.308 nan 8.380 nan 0.000 0.507 20 P HA -0.097 nan 4.420 nan 0.000 0.221 20 P C 0.589 177.750 177.300 -0.231 0.000 1.150 20 P CA 0.154 62.965 63.100 -0.482 0.000 0.800 20 P CB 0.424 32.043 31.700 -0.135 0.000 0.787 21 L N 1.912 123.020 121.223 -0.191 0.000 2.601 21 L HA -0.055 4.285 4.340 -0.000 0.000 0.277 21 L C 0.547 177.372 176.870 -0.075 0.000 1.219 21 L CA 0.746 55.522 54.840 -0.106 0.000 0.915 21 L CB -0.329 41.673 42.059 -0.095 0.000 1.160 21 L HN -0.002 nan 8.230 nan 0.000 0.494 22 Q N 6.861 126.636 119.800 -0.041 0.000 2.323 22 Q HA 0.379 4.719 4.340 -0.000 0.000 0.257 22 Q C -1.053 174.953 176.000 0.011 0.000 1.022 22 Q CA 0.055 55.852 55.803 -0.010 0.000 0.919 22 Q CB 0.922 29.641 28.738 -0.031 0.000 1.220 22 Q HN 0.588 nan 8.270 nan 0.000 0.427 23 L N 1.769 123.047 121.223 0.092 0.000 2.376 23 L HA 0.394 4.734 4.340 -0.000 0.000 0.258 23 L C -0.099 176.954 176.870 0.303 0.000 1.013 23 L CA -1.414 53.467 54.840 0.069 0.000 0.822 23 L CB 1.521 43.577 42.059 -0.005 0.000 1.388 23 L HN 0.657 nan 8.230 nan 0.000 0.413 24 H N -2.120 117.098 119.070 0.247 0.000 2.660 24 H HA 0.022 4.578 4.556 -0.000 0.000 0.374 24 H C 0.467 175.862 175.328 0.112 0.000 1.291 24 H CA -0.745 55.499 56.048 0.326 0.000 1.437 24 H CB 0.270 30.163 29.762 0.220 0.000 1.509 24 H HN 0.720 nan 8.280 nan 0.000 0.614 25 W N 1.130 122.289 121.300 -0.235 0.000 2.318 25 W HA -0.229 4.431 4.660 -0.000 0.000 0.313 25 W C 2.362 178.760 176.519 -0.203 0.000 1.221 25 W CA 2.985 59.887 57.345 -0.739 0.000 1.266 25 W CB -0.499 28.306 29.460 -1.092 0.000 1.150 25 W HN 0.786 nan 8.180 nan 0.000 0.496 26 A N -0.139 122.892 122.820 0.352 0.000 1.877 26 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 26 A C 1.734 179.406 177.584 0.147 0.000 1.186 26 A CA 2.142 54.338 52.037 0.266 0.000 0.620 26 A CB -1.060 18.060 19.000 0.201 0.000 0.822 26 A HN 0.291 nan 8.150 nan 0.000 0.443 27 D N -0.133 120.426 120.400 0.265 0.000 2.178 27 D HA -0.014 4.626 4.640 -0.000 0.000 0.202 27 D C 2.220 178.472 176.300 -0.080 0.000 0.974 27 D CA 1.341 55.335 54.000 -0.010 0.000 0.841 27 D CB -0.320 40.317 40.800 -0.272 0.000 0.953 27 D HN 0.417 nan 8.370 nan 0.000 0.478 28 A N 0.714 123.465 122.820 -0.116 0.000 1.902 28 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 28 A C 2.158 179.582 177.584 -0.267 0.000 1.181 28 A CA 1.852 53.786 52.037 -0.171 0.000 0.623 28 A CB -0.578 18.323 19.000 -0.166 0.000 0.818 28 A HN 0.160 nan 8.150 nan 0.000 0.443 29 Q N 0.318 119.847 119.800 -0.452 0.000 2.079 29 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 29 Q C 1.743 177.632 176.000 -0.186 0.000 0.974 29 Q CA 2.279 57.822 55.803 -0.434 0.000 0.840 29 Q CB -0.456 27.869 28.738 -0.689 0.000 0.898 29 Q HN 0.742 nan 8.270 nan 0.000 0.430 30 E N -0.443 119.684 120.200 -0.121 0.000 2.118 30 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 30 E C 1.959 178.536 176.600 -0.039 0.000 0.992 30 E CA 1.135 57.505 56.400 -0.049 0.000 0.804 30 E CB -0.208 29.482 29.700 -0.016 0.000 0.741 30 E HN 0.334 nan 8.360 nan 0.000 0.458 31 S N -0.044 115.624 115.700 -0.053 0.000 2.383 31 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 31 S C 2.099 176.700 174.600 0.002 0.000 1.026 31 S CA 0.981 59.163 58.200 -0.030 0.000 0.981 31 S CB -0.238 62.932 63.200 -0.050 0.000 0.818 31 S HN 0.397 nan 8.310 nan 0.000 0.472 32 c N 1.295 119.888 118.600 -0.012 0.000 2.440 32 c HA 0.094 4.664 4.570 -0.000 0.000 0.278 32 c C 2.617 176.741 174.090 0.057 0.000 1.295 32 c CA 0.651 57.013 56.329 0.055 0.000 1.738 32 c CB -1.361 41.164 42.510 0.026 0.000 1.987 32 c HN 0.616 nan 8.230 nan 0.000 0.492 33 M N 0.488 120.094 119.600 0.010 0.000 2.279 33 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 33 M C 2.070 178.377 176.300 0.012 0.000 1.062 33 M CA 1.493 56.797 55.300 0.006 0.000 1.099 33 M CB -0.419 32.178 32.600 -0.004 0.000 1.394 33 M HN 0.372 nan 8.290 nan 0.000 0.426 34 K N 0.001 120.414 120.400 0.021 0.000 2.362 34 K HA -0.085 4.234 4.320 -0.000 0.000 0.200 34 K C 0.902 177.521 176.600 0.032 0.000 1.046 34 K CA 0.656 56.957 56.287 0.023 0.000 0.952 34 K CB 0.108 32.623 32.500 0.024 0.000 0.753 34 K HN 0.273 nan 8.250 nan 0.000 0.466 35 E N -0.431 119.803 120.200 0.056 0.000 2.548 35 E HA 0.081 4.431 4.350 -0.000 0.000 0.206 35 E C 0.492 177.056 176.600 -0.061 0.000 1.005 35 E CA 0.055 56.483 56.400 0.046 0.000 0.951 35 E CB 1.063 30.903 29.700 0.233 0.000 1.035 35 E HN 0.375 nan 8.360 nan 0.000 0.470 36 G N 1.362 110.136 108.800 -0.043 0.000 2.198 36 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 36 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 36 G C 0.344 175.191 174.900 -0.087 0.000 1.042 36 G CA 0.471 45.526 45.100 -0.075 0.000 0.791 36 G HN 0.523 nan 8.290 nan 0.000 0.502 37 A N -0.867 121.938 122.820 -0.026 0.000 2.443 37 A HA 0.925 5.245 4.320 -0.000 0.000 0.278 37 A C -0.138 177.465 177.584 0.032 0.000 1.252 37 A CA -0.685 51.358 52.037 0.010 0.000 0.816 37 A CB 1.284 20.375 19.000 0.152 0.000 1.369 37 A HN 0.321 nan 8.150 nan 0.000 0.446 38 N N -0.768 117.957 118.700 0.042 0.000 2.455 38 N HA 0.416 5.156 4.740 -0.000 0.000 0.278 38 N C -1.193 174.336 175.510 0.031 0.000 1.291 38 N CA -0.551 52.516 53.050 0.028 0.000 0.780 38 N CB 1.527 40.047 38.487 0.055 0.000 1.520 38 N HN 0.565 nan 8.380 nan 0.000 0.486 39 L N 1.404 122.615 121.223 -0.020 0.000 2.514 39 L HA 0.108 4.448 4.340 -0.000 0.000 0.280 39 L C 1.092 178.014 176.870 0.086 0.000 1.223 39 L CA -0.120 54.718 54.840 -0.004 0.000 0.864 39 L CB 0.259 42.245 42.059 -0.121 0.000 1.118 39 L HN 0.591 nan 8.230 nan 0.000 0.494 40 A N 2.992 125.877 122.820 0.107 0.000 2.498 40 A HA 0.354 4.674 4.320 -0.000 0.000 0.239 40 A C 0.282 177.783 177.584 -0.139 0.000 1.068 40 A CA -0.170 51.916 52.037 0.080 0.000 0.766 40 A CB 0.179 19.340 19.000 0.268 0.000 1.003 40 A HN 0.744 nan 8.150 nan 0.000 0.497 41 S N 1.238 116.685 115.700 -0.421 0.000 2.549 41 S HA 0.788 5.258 4.470 -0.000 0.000 0.297 41 S C -0.482 173.525 174.600 -0.988 0.000 1.115 41 S CA -0.614 56.697 58.200 -1.482 0.000 1.059 41 S CB 0.998 63.371 63.200 -1.378 0.000 1.046 41 S HN 0.523 nan 8.310 nan 0.000 0.506 42 I N 2.258 122.137 120.570 -1.152 0.000 2.466 42 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 42 I C -0.028 175.877 176.117 -0.354 0.000 1.026 42 I CA -0.653 60.442 61.300 -0.342 0.000 1.078 42 I CB 1.805 39.944 38.000 0.231 0.000 1.249 42 I HN 0.819 nan 8.210 nan 0.000 0.429 43 H N 3.650 122.745 119.070 0.043 0.000 2.923 43 H HA 0.299 4.855 4.556 -0.000 0.000 0.268 43 H C -0.059 175.148 175.328 -0.202 0.000 1.148 43 H CA -0.026 56.065 56.048 0.071 0.000 1.146 43 H CB 0.947 30.754 29.762 0.076 0.000 1.607 43 H HN 0.657 nan 8.280 nan 0.000 0.566 44 S N -0.312 115.002 115.700 -0.644 0.000 2.595 44 S HA 0.095 4.565 4.470 -0.000 0.000 0.270 44 S C 0.315 174.322 174.600 -0.989 0.000 1.145 44 S CA -0.841 56.886 58.200 -0.787 0.000 0.825 44 S CB 1.421 64.503 63.200 -0.197 0.000 1.107 44 S HN 0.009 nan 8.310 nan 0.000 0.461 45 L N 1.345 122.225 121.223 -0.571 0.000 2.046 45 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 45 L C 2.209 178.974 176.870 -0.175 0.000 1.077 45 L CA 2.246 56.944 54.840 -0.236 0.000 0.747 45 L CB -1.271 40.771 42.059 -0.029 0.000 0.896 45 L HN 0.863 nan 8.230 nan 0.000 0.432 46 E N 0.052 120.177 120.200 -0.125 0.000 2.058 46 E HA -0.268 4.081 4.350 -0.000 0.000 0.194 46 E C 2.198 178.676 176.600 -0.204 0.000 0.997 46 E CA 1.702 58.062 56.400 -0.065 0.000 0.801 46 E CB -0.270 29.478 29.700 0.080 0.000 0.746 46 E HN 0.669 nan 8.360 nan 0.000 0.450 47 E N -0.197 119.890 120.200 -0.188 0.000 2.106 47 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 47 E C 2.032 178.442 176.600 -0.316 0.000 0.984 47 E CA 1.128 57.321 56.400 -0.345 0.000 0.806 47 E CB -0.085 29.629 29.700 0.023 0.000 0.750 47 E HN 0.152 nan 8.360 nan 0.000 0.458 48 S N -0.738 114.837 115.700 -0.209 0.000 2.368 48 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 48 S C 1.956 176.487 174.600 -0.115 0.000 1.030 48 S CA 1.870 60.026 58.200 -0.073 0.000 0.999 48 S CB -0.427 62.797 63.200 0.039 0.000 0.844 48 S HN 0.341 nan 8.310 nan 0.000 0.459 49 T N 1.201 115.669 114.554 -0.143 0.000 2.821 49 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 49 T C 1.311 175.886 174.700 -0.209 0.000 1.046 49 T CA 1.331 63.346 62.100 -0.141 0.000 1.139 49 T CB -0.475 68.329 68.868 -0.106 0.000 0.871 49 T HN 0.540 nan 8.240 nan 0.000 0.454 50 F N 2.669 122.341 119.950 -0.464 0.000 2.113 50 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 50 F C 2.339 177.852 175.800 -0.478 0.000 1.103 50 F CA 1.160 58.820 58.000 -0.566 0.000 1.248 50 F CB -0.538 37.803 39.000 -1.099 0.000 0.999 50 F HN 0.043 nan 8.300 nan 0.000 0.475 51 V N -1.300 118.364 119.914 -0.417 0.000 2.407 51 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 51 V C 2.227 178.126 176.094 -0.325 0.000 1.055 51 V CA 2.036 64.100 62.300 -0.394 0.000 1.049 51 V CB -1.195 30.481 31.823 -0.245 0.000 0.662 51 V HN 0.319 nan 8.190 nan 0.000 0.455 52 K N 0.492 120.738 120.400 -0.258 0.000 2.103 52 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 52 K C 2.197 178.621 176.600 -0.294 0.000 1.048 52 K CA 2.076 58.234 56.287 -0.215 0.000 0.930 52 K CB -0.274 32.139 32.500 -0.146 0.000 0.716 52 K HN 0.645 nan 8.250 nan 0.000 0.444 53 E N 0.592 120.575 120.200 -0.362 0.000 2.333 53 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 53 E C 1.595 177.948 176.600 -0.412 0.000 1.007 53 E CA 0.599 56.777 56.400 -0.370 0.000 0.845 53 E CB 0.012 29.469 29.700 -0.405 0.000 0.766 53 E HN 0.293 nan 8.360 nan 0.000 0.507 54 L N 0.426 121.369 121.223 -0.466 0.000 2.492 54 L HA -0.008 4.332 4.340 -0.000 0.000 0.223 54 L C 2.094 178.602 176.870 -0.603 0.000 1.132 54 L CA 0.908 55.499 54.840 -0.415 0.000 0.850 54 L CB -0.209 41.671 42.059 -0.299 0.000 0.966 54 L HN 0.177 nan 8.230 nan 0.000 0.454 55 T N -3.201 110.959 114.554 -0.657 0.000 3.206 55 T HA 0.247 4.597 4.350 -0.000 0.000 0.253 55 T C 0.579 174.877 174.700 -0.670 0.000 1.042 55 T CA 0.247 61.739 62.100 -1.012 0.000 0.931 55 T CB -0.281 68.236 68.868 -0.584 0.000 1.029 55 T HN 0.439 nan 8.240 nan 0.000 0.564 56 S N -0.381 115.036 115.700 -0.471 0.000 3.860 56 S HA -0.071 4.399 4.470 -0.000 0.000 0.712 56 S C 1.144 175.618 174.600 -0.210 0.000 1.287 56 S CA -0.163 57.866 58.200 -0.285 0.000 1.330 56 S CB -1.310 61.750 63.200 -0.234 0.000 0.442 56 S HN 1.506 nan 8.310 nan 0.000 0.798 57 A N 0.572 123.303 122.820 -0.148 0.000 2.070 57 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 57 A C 1.601 179.125 177.584 -0.101 0.000 1.159 57 A CA 1.961 53.930 52.037 -0.115 0.000 0.656 57 A CB -0.895 18.053 19.000 -0.085 0.000 0.800 57 A HN 0.817 nan 8.150 nan 0.000 0.453 58 D N -0.683 119.654 120.400 -0.105 0.000 2.347 58 D HA 0.113 4.753 4.640 -0.000 0.000 0.215 58 D C 0.369 176.617 176.300 -0.087 0.000 0.976 58 D CA 0.229 54.181 54.000 -0.080 0.000 0.884 58 D CB -0.285 40.477 40.800 -0.063 0.000 0.915 58 D HN 0.398 nan 8.370 nan 0.000 0.526 59 L N 0.797 121.942 121.223 -0.129 0.000 3.755 59 L HA -0.226 4.114 4.340 -0.000 0.000 0.587 59 L C -0.278 176.537 176.870 -0.092 0.000 1.235 59 L CA -0.146 54.619 54.840 -0.126 0.000 0.876 59 L CB -1.598 40.409 42.059 -0.087 0.000 1.431 59 L HN 0.096 nan 8.230 nan 0.000 0.840 60 I N 2.074 122.578 120.570 -0.111 0.000 2.618 60 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 60 I C -1.496 174.630 176.117 0.014 0.000 1.146 60 I CA -1.540 59.750 61.300 -0.016 0.000 1.425 60 I CB 0.369 38.413 38.000 0.074 0.000 1.383 60 I HN 0.055 nan 8.210 nan 0.000 0.562 61 P HA 0.032 nan 4.420 nan 0.000 0.264 61 P C -1.027 176.207 177.300 -0.109 0.000 1.193 61 P CA 0.460 63.492 63.100 -0.114 0.000 0.763 61 P CB 0.572 32.152 31.700 -0.200 0.000 0.810 62 S N 1.831 117.460 115.700 -0.120 0.000 2.546 62 S HA 0.371 4.841 4.470 -0.000 0.000 0.274 62 S C -1.242 173.357 174.600 -0.002 0.000 1.121 62 S CA -0.616 57.574 58.200 -0.017 0.000 0.887 62 S CB 0.750 64.068 63.200 0.195 0.000 1.094 62 S HN 0.342 nan 8.310 nan 0.000 0.474 63 W N 3.001 124.359 121.300 0.097 0.000 2.190 63 W HA 0.542 5.202 4.660 -0.000 0.000 0.330 63 W C 0.402 176.975 176.519 0.089 0.000 1.299 63 W CA -0.611 56.813 57.345 0.133 0.000 1.215 63 W CB 0.430 29.977 29.460 0.145 0.000 1.147 63 W HN 0.533 nan 8.180 nan 0.000 0.563 64 I N -0.462 120.380 120.570 0.455 0.000 3.206 64 I HA 0.721 4.891 4.170 -0.000 0.000 0.313 64 I C 0.917 177.323 176.117 0.481 0.000 1.103 64 I CA -1.367 60.116 61.300 0.305 0.000 0.985 64 I CB 1.538 39.617 38.000 0.133 0.000 1.240 64 I HN 0.521 nan 8.210 nan 0.000 0.464 65 G N 1.143 110.239 108.800 0.493 0.000 3.374 65 G HA2 0.453 4.413 3.960 -0.000 0.000 0.252 65 G HA3 0.453 4.413 3.960 -0.000 0.000 0.252 65 G C 0.255 175.682 174.900 0.879 0.000 1.326 65 G CA 0.045 45.546 45.100 0.668 0.000 1.133 65 G HN 0.948 nan 8.290 nan 0.000 0.528 66 G N -0.556 108.618 108.800 0.623 0.000 2.420 66 G HA2 0.641 4.601 3.960 -0.000 0.000 0.331 66 G HA3 0.641 4.601 3.960 -0.000 0.000 0.331 66 G C -0.576 174.421 174.900 0.162 0.000 1.168 66 G CA -0.009 45.165 45.100 0.123 0.000 0.936 66 G HN 0.632 nan 8.290 nan 0.000 0.479 67 T N -1.340 113.309 114.554 0.158 0.000 2.830 67 T HA 0.486 4.836 4.350 -0.000 0.000 0.322 67 T C -1.375 173.254 174.700 -0.118 0.000 1.501 67 T CA -0.500 61.619 62.100 0.031 0.000 1.036 67 T CB 2.316 70.978 68.868 -0.344 0.000 1.379 67 T HN 0.557 nan 8.240 nan 0.000 0.493 68 D N 0.518 120.589 120.400 -0.548 0.000 2.895 68 D HA 0.197 4.837 4.640 -0.000 0.000 0.350 68 D C 1.045 177.069 176.300 -0.460 0.000 1.389 68 D CA -0.352 53.181 54.000 -0.777 0.000 0.812 68 D CB -0.772 38.936 40.800 -1.821 0.000 1.164 68 D HN 0.502 nan 8.370 nan 0.000 0.455 69 c N 0.136 118.551 118.600 -0.309 0.000 2.456 69 c HA -0.002 4.568 4.570 -0.000 0.000 0.279 69 c C 2.252 176.233 174.090 -0.182 0.000 1.427 69 c CA 0.532 56.712 56.329 -0.249 0.000 1.778 69 c CB -0.706 41.643 42.510 -0.269 0.000 1.842 69 c HN 0.382 nan 8.230 nan 0.000 0.531 70 Q N 0.137 119.850 119.800 -0.145 0.000 2.036 70 Q HA 0.126 4.466 4.340 -0.000 0.000 0.195 70 Q C 0.453 176.396 176.000 -0.095 0.000 0.971 70 Q CA 1.045 56.784 55.803 -0.105 0.000 0.826 70 Q CB 0.048 28.733 28.738 -0.087 0.000 0.896 70 Q HN 0.395 nan 8.270 nan 0.000 0.449 71 V N 0.612 120.474 119.914 -0.088 0.000 2.482 71 V HA 0.283 4.402 4.120 -0.000 0.000 0.295 71 V C -0.559 175.427 176.094 -0.180 0.000 1.026 71 V CA -0.939 61.304 62.300 -0.095 0.000 0.856 71 V CB 1.664 33.465 31.823 -0.036 0.000 1.001 71 V HN 0.188 nan 8.190 nan 0.000 0.424 72 S N 4.337 119.924 115.700 -0.188 0.000 2.593 72 S HA 0.114 4.584 4.470 -0.000 0.000 0.300 72 S C 1.318 175.762 174.600 -0.261 0.000 1.267 72 S CA 1.400 59.453 58.200 -0.246 0.000 1.065 72 S CB -0.073 63.031 63.200 -0.161 0.000 0.807 72 S HN 2.198 nan 8.310 nan 0.000 0.499 73 T N 1.460 115.774 114.554 -0.400 0.000 5.979 73 T HA -0.185 4.165 4.350 -0.000 0.000 0.273 73 T C -0.138 174.341 174.700 -0.368 0.000 2.195 73 T CA 0.935 62.858 62.100 -0.295 0.000 3.693 73 T CB -1.401 67.419 68.868 -0.081 0.000 0.944 73 T HN 0.710 nan 8.240 nan 0.000 1.117 74 R N 1.053 121.267 120.500 -0.477 0.000 2.280 74 R HA 0.511 4.851 4.340 -0.000 0.000 0.326 74 R C -0.558 175.355 176.300 -0.644 0.000 1.080 74 R CA -0.928 54.935 56.100 -0.395 0.000 1.002 74 R CB -0.195 30.013 30.300 -0.153 0.000 1.136 74 R HN 0.534 nan 8.270 nan 0.000 0.509 75 W N 3.368 124.414 121.300 -0.424 0.000 2.315 75 W HA 0.402 5.062 4.660 -0.000 0.000 0.316 75 W C -0.035 176.023 176.519 -0.769 0.000 1.211 75 W CA -0.156 56.936 57.345 -0.422 0.000 1.201 75 W CB 0.592 29.903 29.460 -0.250 0.000 1.184 75 W HN 0.313 nan 8.180 nan 0.000 0.544 76 F N 1.005 120.984 119.950 0.047 0.000 2.588 76 F HA 0.448 4.975 4.527 -0.000 0.000 0.310 76 F C -0.684 175.137 175.800 0.034 0.000 1.082 76 F CA -1.535 56.486 58.000 0.035 0.000 0.929 76 F CB 1.074 40.110 39.000 0.060 0.000 1.254 76 F HN 0.224 nan 8.300 nan 0.000 0.455 77 W N 3.526 125.072 121.300 0.411 0.000 2.449 77 W HA 0.388 5.048 4.660 -0.000 0.000 0.331 77 W C 1.024 177.723 176.519 0.300 0.000 1.119 77 W CA -0.919 56.619 57.345 0.322 0.000 1.240 77 W CB 1.046 30.676 29.460 0.284 0.000 1.251 77 W HN 0.351 nan 8.180 nan 0.000 0.576 78 M N 1.675 121.618 119.600 0.572 0.000 2.460 78 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 78 M C 1.021 177.487 176.300 0.277 0.000 1.071 78 M CA 1.260 56.789 55.300 0.382 0.000 1.096 78 M CB -1.106 31.706 32.600 0.354 0.000 1.408 78 M HN 0.470 nan 8.290 nan 0.000 0.463 79 D N -0.850 119.724 120.400 0.290 0.000 2.342 79 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 79 D C 0.600 177.021 176.300 0.202 0.000 1.101 79 D CA 0.713 54.826 54.000 0.187 0.000 0.837 79 D CB -0.534 40.338 40.800 0.121 0.000 0.938 79 D HN 0.320 nan 8.370 nan 0.000 0.508 80 S N -1.941 113.925 115.700 0.277 0.000 3.521 80 S HA -0.253 4.217 4.470 -0.000 0.000 0.328 80 S C 0.452 175.216 174.600 0.274 0.000 1.165 80 S CA 1.022 59.382 58.200 0.266 0.000 0.941 80 S CB -3.220 60.080 63.200 0.167 0.000 0.951 80 S HN 0.722 nan 8.310 nan 0.000 0.539 81 T N -1.212 113.550 114.554 0.346 0.000 2.881 81 T HA 0.692 5.042 4.350 -0.000 0.000 0.278 81 T C 0.153 175.153 174.700 0.501 0.000 0.982 81 T CA -0.105 62.177 62.100 0.303 0.000 0.989 81 T CB 1.585 70.579 68.868 0.210 0.000 1.058 81 T HN 0.801 nan 8.240 nan 0.000 0.529 82 S N 0.695 116.629 115.700 0.391 0.000 2.580 82 S HA 0.288 4.758 4.470 -0.000 0.000 0.274 82 S C 0.297 175.288 174.600 0.652 0.000 1.329 82 S CA -0.790 57.662 58.200 0.420 0.000 1.036 82 S CB -0.267 63.084 63.200 0.250 0.000 0.919 82 S HN 0.649 nan 8.310 nan 0.000 0.515 83 M N 4.296 124.164 119.600 0.445 0.000 2.725 83 M HA 0.165 4.645 4.480 -0.000 0.000 0.322 83 M C -0.277 176.228 176.300 0.340 0.000 1.393 83 M CA -0.182 55.344 55.300 0.377 0.000 1.452 83 M CB -0.436 32.206 32.600 0.070 0.000 1.242 83 M HN 0.709 nan 8.290 nan 0.000 0.487 84 D N 1.227 121.908 120.400 0.467 0.000 2.479 84 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 84 D C -0.383 176.132 176.300 0.357 0.000 1.177 84 D CA -0.059 54.146 54.000 0.342 0.000 0.830 84 D CB 0.038 41.027 40.800 0.315 0.000 1.014 84 D HN 0.372 nan 8.370 nan 0.000 0.503 85 Y N 0.443 120.874 120.300 0.219 0.000 2.558 85 Y HA 0.604 5.153 4.550 -0.000 0.000 0.333 85 Y C -2.058 173.813 175.900 -0.047 0.000 1.125 85 Y CA -1.094 57.054 58.100 0.079 0.000 1.039 85 Y CB 1.492 40.019 38.460 0.112 0.000 1.331 85 Y HN 0.092 nan 8.280 nan 0.000 0.456 86 A N 3.201 125.241 122.820 -1.300 0.000 2.606 86 A HA 0.557 4.877 4.320 -0.000 0.000 0.293 86 A C -1.870 174.468 177.584 -2.077 0.000 1.082 86 A CA -0.393 50.646 52.037 -1.664 0.000 0.685 86 A CB 1.664 19.991 19.000 -1.123 0.000 1.284 86 A HN 0.676 nan 8.150 nan 0.000 0.408 87 D N 0.621 119.511 120.400 -2.518 0.000 2.938 87 D HA 0.294 4.934 4.640 -0.000 0.000 0.369 87 D C -1.114 174.574 176.300 -1.020 0.000 1.301 87 D CA -0.137 52.917 54.000 -1.576 0.000 0.805 87 D CB -0.150 39.770 40.800 -1.467 0.000 1.161 87 D HN 0.473 nan 8.370 nan 0.000 0.474 88 W N 0.968 121.949 121.300 -0.532 0.000 2.223 88 W HA 0.190 4.849 4.660 -0.000 0.000 0.334 88 W C 1.049 177.485 176.519 -0.139 0.000 1.334 88 W CA -0.871 56.349 57.345 -0.208 0.000 1.246 88 W CB 0.469 29.823 29.460 -0.178 0.000 1.184 88 W HN 0.076 nan 8.180 nan 0.000 0.563 89 c N 2.781 121.536 118.600 0.259 0.000 2.649 89 c HA 0.446 5.016 4.570 -0.000 0.000 0.377 89 c C 1.090 175.238 174.090 0.096 0.000 1.321 89 c CA -0.764 55.643 56.329 0.131 0.000 2.368 89 c CB -0.357 42.234 42.510 0.135 0.000 2.597 89 c HN 0.722 nan 8.230 nan 0.000 0.678 90 A N 2.038 124.887 122.820 0.048 0.000 2.565 90 A HA 0.422 4.742 4.320 -0.000 0.000 0.237 90 A C 1.172 178.766 177.584 0.016 0.000 1.053 90 A CA 0.724 52.775 52.037 0.023 0.000 0.755 90 A CB -0.520 18.487 19.000 0.012 0.000 0.980 90 A HN 2.573 nan 8.150 nan 0.000 0.506 91 A N 0.972 123.787 122.820 -0.009 0.000 3.021 91 A HA -0.138 4.182 4.320 -0.000 0.000 0.257 91 A C 0.421 177.970 177.584 -0.058 0.000 1.277 91 A CA 1.526 53.546 52.037 -0.029 0.000 1.012 91 A CB -2.109 16.883 19.000 -0.012 0.000 1.147 91 A HN 0.933 nan 8.150 nan 0.000 0.861 92 Q N -0.427 119.332 119.800 -0.069 0.000 2.301 92 Q HA 0.643 4.983 4.340 -0.000 0.000 0.267 92 Q C -2.568 173.121 176.000 -0.518 0.000 1.035 92 Q CA -1.705 53.996 55.803 -0.169 0.000 0.856 92 Q CB 1.929 30.703 28.738 0.059 0.000 1.337 92 Q HN 0.535 nan 8.270 nan 0.000 0.450 93 P HA 0.227 nan 4.420 nan 0.000 0.281 93 P C -0.336 176.791 177.300 -0.288 0.000 1.264 93 P CA -0.287 62.370 63.100 -0.739 0.000 0.824 93 P CB 1.433 32.388 31.700 -1.242 0.000 1.092 94 D N -0.054 120.274 120.400 -0.121 0.000 2.234 94 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 94 D C 0.856 177.130 176.300 -0.042 0.000 0.962 94 D CA 2.236 56.199 54.000 -0.060 0.000 0.855 94 D CB -0.062 40.727 40.800 -0.020 0.000 0.951 94 D HN 0.669 nan 8.370 nan 0.000 0.500 95 T N -2.580 111.973 114.554 -0.001 0.000 7.578 95 T HA -0.194 4.156 4.350 -0.000 0.000 0.299 95 T C 0.441 175.090 174.700 -0.085 0.000 2.097 95 T CA 1.265 63.347 62.100 -0.030 0.000 3.248 95 T CB -2.509 66.334 68.868 -0.043 0.000 2.014 95 T HN 0.021 nan 8.240 nan 0.000 1.198 96 T N 1.961 116.482 114.554 -0.054 0.000 2.919 96 T HA 0.512 4.862 4.350 -0.000 0.000 0.302 96 T C 1.854 176.507 174.700 -0.079 0.000 1.031 96 T CA -0.115 61.949 62.100 -0.060 0.000 1.127 96 T CB 0.940 69.787 68.868 -0.035 0.000 0.952 96 T HN 0.350 nan 8.240 nan 0.000 0.540 97 L N 2.238 123.407 121.223 -0.089 0.000 2.265 97 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 97 L C 2.931 179.750 176.870 -0.085 0.000 1.117 97 L CA 1.165 55.942 54.840 -0.105 0.000 0.782 97 L CB -0.873 41.127 42.059 -0.098 0.000 0.914 97 L HN 0.859 nan 8.230 nan 0.000 0.441 98 T N -2.245 112.273 114.554 -0.059 0.000 3.007 98 T HA -0.152 4.197 4.350 -0.000 0.000 0.270 98 T C 0.759 175.432 174.700 -0.045 0.000 1.107 98 T CA 0.722 62.795 62.100 -0.046 0.000 1.118 98 T CB -0.270 68.583 68.868 -0.025 0.000 0.889 98 T HN 0.617 nan 8.240 nan 0.000 0.506 99 E N 0.324 120.504 120.200 -0.034 0.000 3.352 99 E HA 0.359 4.709 4.350 -0.000 0.000 0.254 99 E C 0.313 176.929 176.600 0.027 0.000 1.229 99 E CA -0.745 55.655 56.400 0.000 0.000 0.949 99 E CB -0.127 29.590 29.700 0.028 0.000 1.373 99 E HN 0.529 nan 8.360 nan 0.000 0.392 100 c N -1.037 117.540 118.600 -0.038 0.000 2.974 100 c HA 0.526 5.096 4.570 -0.000 0.000 0.282 100 c C 0.619 174.684 174.090 -0.041 0.000 1.292 100 c CA -0.526 55.761 56.329 -0.069 0.000 1.710 100 c CB -1.510 40.877 42.510 -0.206 0.000 2.036 100 c HN 0.571 nan 8.230 nan 0.000 0.629 101 c N 1.812 120.399 118.600 -0.021 0.000 2.358 101 c HA 0.600 5.170 4.570 -0.000 0.000 0.342 101 c C 0.334 174.625 174.090 0.336 0.000 1.234 101 c CA -0.512 55.755 56.329 -0.103 0.000 1.969 101 c CB 0.187 42.360 42.510 -0.561 0.000 2.346 101 c HN 0.547 nan 8.230 nan 0.000 0.525 102 I N 3.173 123.950 120.570 0.345 0.000 2.371 102 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 102 I C 0.254 176.614 176.117 0.405 0.000 1.028 102 I CA 0.349 61.833 61.300 0.308 0.000 1.345 102 I CB 0.462 38.426 38.000 -0.060 0.000 1.407 102 I HN 0.638 nan 8.210 nan 0.000 0.501 103 Q N 7.960 127.915 119.800 0.258 0.000 2.312 103 Q HA 0.610 4.950 4.340 -0.000 0.000 0.263 103 Q C -0.830 175.132 176.000 -0.063 0.000 0.995 103 Q CA -0.887 54.939 55.803 0.039 0.000 0.853 103 Q CB 2.048 30.634 28.738 -0.254 0.000 1.300 103 Q HN 0.731 nan 8.270 nan 0.000 0.448 104 M N 1.620 121.163 119.600 -0.096 0.000 2.753 104 M HA 0.496 4.976 4.480 -0.000 0.000 0.299 104 M C -0.383 175.932 176.300 0.026 0.000 1.219 104 M CA -0.273 55.031 55.300 0.006 0.000 0.900 104 M CB 1.214 33.811 32.600 -0.005 0.000 1.628 104 M HN 0.853 nan 8.290 nan 0.000 0.502 105 N N -0.793 117.965 118.700 0.095 0.000 2.735 105 N HA -0.121 4.619 4.740 -0.000 0.000 0.248 105 N C -1.265 174.245 175.510 0.000 0.000 1.083 105 N CA -0.008 53.061 53.050 0.031 0.000 0.703 105 N CB -0.943 37.538 38.487 -0.010 0.000 1.005 105 N HN 0.431 nan 8.380 nan 0.000 0.550 106 V N 0.475 120.406 119.914 0.028 0.000 2.509 106 V HA 0.679 4.799 4.120 -0.000 0.000 0.284 106 V C 1.330 177.441 176.094 0.027 0.000 1.047 106 V CA 0.457 62.761 62.300 0.006 0.000 0.952 106 V CB 1.036 32.876 31.823 0.027 0.000 0.988 106 V HN 0.576 nan 8.190 nan 0.000 0.469 107 G N 3.881 112.690 108.800 0.016 0.000 2.752 107 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 107 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 107 G C 0.525 175.433 174.900 0.013 0.000 1.367 107 G CA 0.157 45.270 45.100 0.021 0.000 0.879 107 G HN 1.468 nan 8.290 nan 0.000 0.563 108 I N -2.017 118.560 120.570 0.012 0.000 2.614 108 I HA 0.221 4.391 4.170 -0.000 0.000 0.258 108 I C 2.175 178.295 176.117 0.004 0.000 1.189 108 I CA 1.908 63.211 61.300 0.005 0.000 1.462 108 I CB -0.476 37.526 38.000 0.004 0.000 1.092 108 I HN 0.695 nan 8.210 nan 0.000 0.442 109 G N 0.710 109.517 108.800 0.011 0.000 2.712 109 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 109 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 109 G C 0.733 175.640 174.900 0.011 0.000 1.142 109 G CA -0.226 44.880 45.100 0.009 0.000 0.789 109 G HN 0.310 nan 8.290 nan 0.000 0.535 110 K N -0.464 119.947 120.400 0.019 0.000 3.148 110 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 110 K C 0.602 177.237 176.600 0.059 0.000 0.996 110 K CA 0.948 57.251 56.287 0.027 0.000 0.737 110 K CB -2.974 29.528 32.500 0.003 0.000 1.308 110 K HN 0.636 nan 8.250 nan 0.000 0.470 111 c N -2.916 115.735 118.600 0.085 0.000 2.711 111 c HA 0.742 5.312 4.570 -0.000 0.000 0.410 111 c C 0.543 174.814 174.090 0.302 0.000 1.553 111 c CA -1.381 55.017 56.329 0.114 0.000 1.759 111 c CB 0.534 43.068 42.510 0.040 0.000 2.077 111 c HN 0.359 nan 8.230 nan 0.000 0.483 112 W N 1.970 123.263 121.300 -0.013 0.000 2.316 112 W HA 0.582 5.242 4.660 -0.000 0.000 0.321 112 W C 0.235 176.894 176.519 0.233 0.000 1.203 112 W CA -0.318 57.033 57.345 0.009 0.000 1.214 112 W CB 0.039 29.309 29.460 -0.317 0.000 1.169 112 W HN 0.672 nan 8.180 nan 0.000 0.561 113 N N 2.523 121.494 118.700 0.453 0.000 2.397 113 N HA 0.048 4.788 4.740 -0.000 0.000 0.291 113 N C -1.535 174.202 175.510 0.379 0.000 1.065 113 N CA -0.409 52.869 53.050 0.380 0.000 0.884 113 N CB 1.633 40.245 38.487 0.207 0.000 1.551 113 N HN 0.417 nan 8.380 nan 0.000 0.487 114 D N 1.455 122.082 120.400 0.379 0.000 2.351 114 D HA 0.241 4.881 4.640 -0.000 0.000 0.251 114 D C 0.219 176.670 176.300 0.252 0.000 1.137 114 D CA 0.102 54.325 54.000 0.372 0.000 0.879 114 D CB 1.159 42.220 40.800 0.436 0.000 1.181 114 D HN 0.430 nan 8.370 nan 0.000 0.448 115 T N -1.593 113.133 114.554 0.286 0.000 2.883 115 T HA 0.561 4.911 4.350 -0.000 0.000 0.296 115 T C -3.052 171.751 174.700 0.173 0.000 1.117 115 T CA -2.398 59.825 62.100 0.204 0.000 1.006 115 T CB 1.592 70.581 68.868 0.203 0.000 1.191 115 T HN -0.003 nan 8.240 nan 0.000 0.508 116 P HA 0.154 nan 4.420 nan 0.000 0.260 116 P C 0.735 178.079 177.300 0.073 0.000 1.185 116 P CA -0.233 62.770 63.100 -0.162 0.000 0.763 116 P CB -0.083 31.302 31.700 -0.525 0.000 0.776 117 c N 1.809 120.422 118.600 0.022 0.000 2.422 117 c HA -0.109 4.461 4.570 -0.000 0.000 0.286 117 c C 2.305 176.485 174.090 0.150 0.000 1.412 117 c CA 1.635 57.939 56.329 -0.041 0.000 1.786 117 c CB -1.838 40.510 42.510 -0.269 0.000 1.835 117 c HN 0.612 nan 8.230 nan 0.000 0.533 118 T N -2.831 111.825 114.554 0.170 0.000 3.088 118 T HA -0.023 4.327 4.350 -0.000 0.000 0.259 118 T C 0.457 175.457 174.700 0.500 0.000 1.122 118 T CA 0.485 62.737 62.100 0.253 0.000 1.095 118 T CB -0.463 68.504 68.868 0.166 0.000 0.930 118 T HN 0.520 nan 8.240 nan 0.000 0.508 119 H N 1.522 120.847 119.070 0.426 0.000 2.815 119 H HA 0.330 4.886 4.556 -0.000 0.000 0.350 119 H C 0.255 175.776 175.328 0.323 0.000 1.080 119 H CA -1.381 54.850 56.048 0.304 0.000 1.433 119 H CB 0.180 30.108 29.762 0.277 0.000 1.432 119 H HN 0.114 nan 8.280 nan 0.000 0.592 120 L N 5.080 126.342 121.223 0.065 0.000 2.290 120 L HA 0.264 4.604 4.340 -0.000 0.000 0.284 120 L C 0.443 177.080 176.870 -0.388 0.000 1.078 120 L CA 0.238 55.084 54.840 0.011 0.000 0.815 120 L CB -0.154 41.885 42.059 -0.033 0.000 1.162 120 L HN 0.601 nan 8.230 nan 0.000 0.435 121 H N 0.577 119.701 119.070 0.091 0.000 3.037 121 H HA 0.373 4.929 4.556 -0.000 0.000 0.355 121 H C -0.366 174.940 175.328 -0.037 0.000 1.263 121 H CA -0.590 55.366 56.048 -0.153 0.000 1.129 121 H CB 1.997 31.360 29.762 -0.666 0.000 1.861 121 H HN 0.461 nan 8.280 nan 0.000 0.546 122 S N 0.612 116.361 115.700 0.082 0.000 2.617 122 S HA 0.379 4.849 4.470 -0.000 0.000 0.255 122 S C 0.313 174.929 174.600 0.027 0.000 1.318 122 S CA -0.189 57.984 58.200 -0.046 0.000 0.978 122 S CB 0.568 63.726 63.200 -0.069 0.000 0.961 122 S HN 0.696 nan 8.310 nan 0.000 0.582 123 S N -0.551 115.086 115.700 -0.105 0.000 2.625 123 S HA 0.663 5.133 4.470 -0.000 0.000 0.271 123 S C -1.555 173.053 174.600 0.013 0.000 1.161 123 S CA -0.948 57.288 58.200 0.060 0.000 0.820 123 S CB 0.779 64.045 63.200 0.109 0.000 1.137 123 S HN 0.391 nan 8.310 nan 0.000 0.470 124 I N 1.158 121.800 120.570 0.120 0.000 2.389 124 I HA 0.459 4.628 4.170 -0.000 0.000 0.288 124 I C -0.316 175.876 176.117 0.124 0.000 0.999 124 I CA -0.627 60.767 61.300 0.157 0.000 1.129 124 I CB 0.654 38.788 38.000 0.223 0.000 1.288 124 I HN 0.776 nan 8.210 nan 0.000 0.444 125 c N 4.654 123.304 118.600 0.083 0.000 2.399 125 c HA 0.967 5.537 4.570 -0.000 0.000 0.348 125 c C 0.500 174.720 174.090 0.217 0.000 1.183 125 c CA -0.214 56.183 56.329 0.114 0.000 2.023 125 c CB 1.501 44.066 42.510 0.091 0.000 2.361 125 c HN 0.937 nan 8.230 nan 0.000 0.521 126 A N 2.041 124.967 122.820 0.178 0.000 2.594 126 A HA 0.922 5.242 4.320 -0.000 0.000 0.295 126 A C -1.369 176.176 177.584 -0.066 0.000 1.071 126 A CA -0.654 51.344 52.037 -0.064 0.000 0.685 126 A CB 1.321 20.062 19.000 -0.432 0.000 1.285 126 A HN 0.972 nan 8.150 nan 0.000 0.405 127 K N 0.820 121.105 120.400 -0.191 0.000 2.587 127 K HA 0.652 4.972 4.320 -0.000 0.000 0.276 127 K C -3.285 173.184 176.600 -0.218 0.000 0.956 127 K CA -1.709 54.459 56.287 -0.197 0.000 0.857 127 K CB 2.205 34.551 32.500 -0.257 0.000 1.431 127 K HN 0.396 nan 8.250 nan 0.000 0.420 128 P HA -0.038 nan 4.420 nan 0.000 0.269 128 P C -0.514 176.698 177.300 -0.147 0.000 1.215 128 P CA -0.522 62.495 63.100 -0.140 0.000 0.780 128 P CB 0.525 32.163 31.700 -0.105 0.000 0.898 129 L N 2.747 123.900 121.223 -0.116 0.000 2.380 129 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 129 L C 0.507 177.320 176.870 -0.095 0.000 1.138 129 L CA 0.445 55.225 54.840 -0.101 0.000 0.832 129 L CB -0.024 41.992 42.059 -0.071 0.000 1.124 129 L HN 0.229 nan 8.230 nan 0.000 0.454 130 K N 0.000 120.342 120.400 -0.097 0.000 2.780 130 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 130 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 130 K CB 0.000 32.443 32.500 -0.094 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543