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 1ijx_1_E DATA FIRST_RESID 2 DATA SEQUENCE AcEPVRIPLc KSLPWEMTKM PNHLHHSTQA NAILAMEQFE GLLGTHcSPD DATA SEQUENCE LLFFLcAMYA PIcTIDFQHE PIKPcKSVcE RARQGcEPIL IKYRHSWPES DATA SEQUENCE LAcDELPVYD RGVcISPEAI VTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 c N 1.572 120.176 118.600 0.007 0.000 2.700 3 c HA 0.600 5.171 4.570 0.001 0.000 0.397 3 c C 0.678 174.782 174.090 0.023 0.000 1.301 3 c CA 0.347 56.686 56.329 0.017 0.000 2.219 3 c CB -0.107 42.415 42.510 0.021 0.000 2.699 3 c HN 0.907 nan 8.230 nan 0.000 0.669 4 E N 2.401 122.620 120.200 0.031 0.000 2.393 4 E HA 0.559 4.910 4.350 0.001 0.000 0.273 4 E C -3.045 173.578 176.600 0.038 0.000 0.918 4 E CA -1.851 54.566 56.400 0.029 0.000 0.773 4 E CB 1.602 31.317 29.700 0.025 0.000 1.275 4 E HN 0.341 nan 8.360 nan 0.000 0.451 5 P HA 0.007 nan 4.420 nan 0.000 0.271 5 P C 0.100 177.414 177.300 0.025 0.000 1.216 5 P CA -0.382 62.735 63.100 0.029 0.000 0.776 5 P CB 0.862 32.571 31.700 0.015 0.000 0.881 6 V N 5.211 125.138 119.914 0.022 0.000 2.540 6 V HA -0.018 4.103 4.120 0.001 0.000 0.297 6 V C 1.867 177.950 176.094 -0.019 0.000 1.024 6 V CA 0.803 63.105 62.300 0.003 0.000 1.105 6 V CB -0.416 31.377 31.823 -0.050 0.000 0.938 6 V HN 0.584 nan 8.190 nan 0.000 0.482 7 R N 3.323 123.816 120.500 -0.012 0.000 2.373 7 R HA 0.361 4.702 4.340 0.001 0.000 0.221 7 R C 0.289 176.570 176.300 -0.031 0.000 0.893 7 R CA -0.167 55.921 56.100 -0.020 0.000 1.049 7 R CB 0.394 30.688 30.300 -0.010 0.000 1.119 7 R HN 0.587 nan 8.270 nan 0.000 0.535 8 I N 3.428 123.978 120.570 -0.033 0.000 2.578 8 I HA -0.001 4.170 4.170 0.001 0.000 0.286 8 I C -1.601 174.478 176.117 -0.064 0.000 1.126 8 I CA -1.409 59.863 61.300 -0.046 0.000 1.380 8 I CB 0.665 38.639 38.000 -0.043 0.000 1.408 8 I HN -0.189 nan 8.210 nan 0.000 0.532 9 P HA -0.232 nan 4.420 nan 0.000 0.217 9 P C 1.744 179.005 177.300 -0.065 0.000 1.162 9 P CA 1.549 64.615 63.100 -0.056 0.000 0.901 9 P CB 0.175 31.848 31.700 -0.045 0.000 0.793 10 L N -1.688 119.496 121.223 -0.065 0.000 2.191 10 L HA -0.189 4.151 4.340 0.001 0.000 0.212 10 L C 2.122 178.936 176.870 -0.092 0.000 1.103 10 L CA 1.249 56.050 54.840 -0.065 0.000 0.769 10 L CB -0.823 41.202 42.059 -0.056 0.000 0.908 10 L HN 0.085 nan 8.230 nan 0.000 0.438 11 c N -0.741 117.785 118.600 -0.123 0.000 2.562 11 c HA -0.022 4.549 4.570 0.001 0.000 0.266 11 c C 2.429 176.369 174.090 -0.250 0.000 1.382 11 c CA -0.155 56.054 56.329 -0.201 0.000 1.742 11 c CB -0.830 41.554 42.510 -0.210 0.000 1.812 11 c HN 0.401 nan 8.230 nan 0.000 0.559 12 K N 1.916 122.215 120.400 -0.169 0.000 2.360 12 K HA -0.110 4.210 4.320 0.001 0.000 0.201 12 K C 2.010 178.519 176.600 -0.151 0.000 1.046 12 K CA 1.643 57.835 56.287 -0.158 0.000 0.945 12 K CB -0.152 32.289 32.500 -0.098 0.000 0.750 12 K HN 0.664 nan 8.250 nan 0.000 0.464 13 S N 0.477 116.096 115.700 -0.134 0.000 2.522 13 S HA 0.025 4.496 4.470 0.001 0.000 0.227 13 S C 0.896 175.419 174.600 -0.129 0.000 0.986 13 S CA 0.012 58.154 58.200 -0.098 0.000 0.929 13 S CB -0.272 62.894 63.200 -0.056 0.000 0.769 13 S HN 0.085 nan 8.310 nan 0.000 0.529 14 L N 1.554 122.624 121.223 -0.254 0.000 2.453 14 L HA 0.272 4.613 4.340 0.001 0.000 0.261 14 L C -1.141 175.552 176.870 -0.295 0.000 1.179 14 L CA -1.985 52.643 54.840 -0.353 0.000 0.813 14 L CB 0.215 41.797 42.059 -0.795 0.000 1.110 14 L HN -0.003 nan 8.230 nan 0.000 0.466 15 P HA -0.167 nan 4.420 nan 0.000 0.216 15 P C -0.591 176.791 177.300 0.136 0.000 1.153 15 P CA 1.057 64.214 63.100 0.095 0.000 0.858 15 P CB -0.052 31.818 31.700 0.284 0.000 0.789 16 W N 1.000 122.312 121.300 0.019 0.000 2.316 16 W HA 0.394 5.055 4.660 0.002 0.000 0.321 16 W C 0.696 177.214 176.519 -0.002 0.000 1.203 16 W CA -0.761 56.588 57.345 0.008 0.000 1.214 16 W CB 0.358 29.817 29.460 -0.001 0.000 1.169 16 W HN 0.023 nan 8.180 nan 0.000 0.561 17 E N 2.531 122.816 120.200 0.142 0.000 2.562 17 E HA 0.167 4.518 4.350 0.001 0.000 0.214 17 E C 0.020 176.680 176.600 0.099 0.000 0.979 17 E CA -0.280 56.143 56.400 0.038 0.000 1.002 17 E CB 0.278 29.987 29.700 0.016 0.000 1.048 17 E HN 0.328 nan 8.360 nan 0.000 0.488 18 M N 1.546 121.265 119.600 0.199 0.000 2.393 18 M HA 0.442 4.922 4.480 0.001 0.000 0.316 18 M C -0.445 175.982 176.300 0.213 0.000 1.087 18 M CA -0.460 54.933 55.300 0.155 0.000 0.937 18 M CB 1.586 34.249 32.600 0.105 0.000 1.668 18 M HN -0.010 nan 8.290 nan 0.000 0.438 19 T N 1.731 116.371 114.554 0.142 0.000 2.831 19 T HA 0.735 5.086 4.350 0.001 0.000 0.287 19 T C -1.579 173.154 174.700 0.055 0.000 1.070 19 T CA -0.635 61.538 62.100 0.122 0.000 1.010 19 T CB 2.326 71.280 68.868 0.144 0.000 1.264 19 T HN 0.718 nan 8.240 nan 0.000 0.532 20 K N 2.098 122.512 120.400 0.024 0.000 2.550 20 K HA 0.487 4.808 4.320 0.001 0.000 0.252 20 K C -1.055 175.535 176.600 -0.017 0.000 0.943 20 K CA -0.801 55.489 56.287 0.006 0.000 0.806 20 K CB 1.381 33.880 32.500 -0.001 0.000 1.289 20 K HN 0.472 nan 8.250 nan 0.000 0.435 21 M N 3.633 123.233 119.600 0.000 0.000 2.444 21 M HA 0.420 4.901 4.480 0.001 0.000 0.319 21 M C -2.115 174.192 176.300 0.011 0.000 1.183 21 M CA -2.374 52.925 55.300 -0.002 0.000 1.032 21 M CB 0.494 33.111 32.600 0.028 0.000 1.569 21 M HN 0.541 nan 8.290 nan 0.000 0.468 22 P HA 0.198 nan 4.420 nan 0.000 0.277 22 P C -1.023 176.204 177.300 -0.122 0.000 1.240 22 P CA -0.351 62.748 63.100 -0.003 0.000 0.798 22 P CB 0.642 32.373 31.700 0.052 0.000 0.979 23 N N 1.095 119.686 118.700 -0.182 0.000 2.374 23 N HA 0.050 4.791 4.740 0.001 0.000 0.284 23 N C 0.610 175.779 175.510 -0.567 0.000 1.280 23 N CA -0.743 52.063 53.050 -0.405 0.000 0.963 23 N CB 0.058 38.371 38.487 -0.290 0.000 1.141 23 N HN 0.415 nan 8.380 nan 0.000 0.565 24 H N -0.692 118.159 119.070 -0.366 0.000 2.543 24 H HA 0.160 4.717 4.556 0.001 0.000 0.269 24 H C 0.615 175.514 175.328 -0.714 0.000 1.005 24 H CA 0.189 55.961 56.048 -0.461 0.000 1.146 24 H CB 0.175 29.738 29.762 -0.333 0.000 1.353 24 H HN 0.396 nan 8.280 nan 0.000 0.595 25 L N -0.336 120.436 121.223 -0.751 0.000 2.766 25 L HA 0.075 4.416 4.340 0.001 0.000 0.242 25 L C 0.350 176.812 176.870 -0.680 0.000 1.136 25 L CA 0.436 54.797 54.840 -0.798 0.000 0.933 25 L CB -0.116 41.333 42.059 -1.017 0.000 1.241 25 L HN 0.378 nan 8.230 nan 0.000 0.522 26 H N -1.668 117.234 119.070 -0.281 0.000 3.132 26 H HA -0.153 4.404 4.556 0.001 0.000 0.237 26 H C 0.443 175.751 175.328 -0.033 0.000 1.189 26 H CA 0.380 56.353 56.048 -0.124 0.000 1.129 26 H CB -2.137 27.588 29.762 -0.061 0.000 1.225 26 H HN 0.484 nan 8.280 nan 0.000 0.323 27 H N -0.012 119.069 119.070 0.018 0.000 2.886 27 H HA 0.163 4.719 4.556 0.001 0.000 0.329 27 H C 1.103 176.447 175.328 0.027 0.000 1.044 27 H CA 0.342 56.410 56.048 0.032 0.000 1.456 27 H CB 1.048 30.828 29.762 0.030 0.000 1.464 27 H HN 0.083 nan 8.280 nan 0.000 0.573 28 S N 1.537 117.332 115.700 0.157 0.000 2.436 28 S HA -0.048 4.422 4.470 0.001 0.000 0.228 28 S C 0.830 175.471 174.600 0.069 0.000 1.014 28 S CA 1.050 59.304 58.200 0.090 0.000 0.950 28 S CB 0.205 63.445 63.200 0.066 0.000 0.784 28 S HN 0.832 nan 8.310 nan 0.000 0.504 29 T N -1.755 112.838 114.554 0.065 0.000 2.916 29 T HA 0.435 4.785 4.350 0.001 0.000 0.292 29 T C 0.217 174.943 174.700 0.044 0.000 1.055 29 T CA -0.753 61.371 62.100 0.039 0.000 1.009 29 T CB 1.835 70.711 68.868 0.013 0.000 1.118 29 T HN -0.021 nan 8.240 nan 0.000 0.497 30 Q N 0.312 120.134 119.800 0.036 0.000 2.369 30 Q HA 0.079 4.420 4.340 0.001 0.000 0.206 30 Q C 2.155 178.161 176.000 0.011 0.000 0.963 30 Q CA 0.971 56.801 55.803 0.044 0.000 0.894 30 Q CB -0.460 28.301 28.738 0.038 0.000 0.965 30 Q HN 0.895 nan 8.270 nan 0.000 0.475 31 A N 1.111 123.923 122.820 -0.013 0.000 1.902 31 A HA -0.210 4.111 4.320 0.001 0.000 0.217 31 A C 1.717 179.253 177.584 -0.081 0.000 1.181 31 A CA 1.533 53.548 52.037 -0.037 0.000 0.623 31 A CB -0.489 18.492 19.000 -0.032 0.000 0.818 31 A HN 0.431 nan 8.150 nan 0.000 0.443 32 N N 0.608 119.231 118.700 -0.129 0.000 2.166 32 N HA -0.110 4.631 4.740 0.001 0.000 0.186 32 N C 1.912 177.176 175.510 -0.410 0.000 1.019 32 N CA 1.511 54.369 53.050 -0.320 0.000 0.856 32 N CB -0.579 37.638 38.487 -0.450 0.000 0.993 32 N HN 0.481 nan 8.380 nan 0.000 0.426 33 A N 1.692 124.436 122.820 -0.127 0.000 1.877 33 A HA -0.065 4.256 4.320 0.001 0.000 0.216 33 A C 2.364 179.988 177.584 0.068 0.000 1.186 33 A CA 0.893 53.061 52.037 0.219 0.000 0.620 33 A CB -0.738 18.452 19.000 0.317 0.000 0.822 33 A HN 0.176 nan 8.150 nan 0.000 0.443 34 I N -0.235 120.334 120.570 -0.003 0.000 2.151 34 I HA -0.309 3.861 4.170 0.001 0.000 0.243 34 I C 2.425 178.500 176.117 -0.071 0.000 1.080 34 I CA 1.420 62.695 61.300 -0.041 0.000 1.339 34 I CB -0.385 37.593 38.000 -0.037 0.000 1.039 34 I HN 0.312 nan 8.210 nan 0.000 0.409 35 L N 0.285 121.461 121.223 -0.078 0.000 2.046 35 L HA -0.191 4.150 4.340 0.001 0.000 0.208 35 L C 2.861 179.678 176.870 -0.088 0.000 1.077 35 L CA 1.267 56.057 54.840 -0.084 0.000 0.747 35 L CB -0.768 41.239 42.059 -0.087 0.000 0.896 35 L HN 0.249 nan 8.230 nan 0.000 0.432 36 A N -0.323 122.457 122.820 -0.067 0.000 1.902 36 A HA -0.229 4.091 4.320 0.001 0.000 0.217 36 A C 2.360 179.855 177.584 -0.148 0.000 1.181 36 A CA 1.564 53.595 52.037 -0.010 0.000 0.623 36 A CB -0.418 18.775 19.000 0.321 0.000 0.818 36 A HN 0.257 nan 8.150 nan 0.000 0.443 37 M N -0.603 118.837 119.600 -0.268 0.000 2.080 37 M HA -0.206 4.275 4.480 0.001 0.000 0.260 37 M C 1.921 178.158 176.300 -0.105 0.000 1.068 37 M CA 1.845 56.984 55.300 -0.268 0.000 1.109 37 M CB -1.409 31.024 32.600 -0.278 0.000 1.342 37 M HN 0.556 nan 8.290 nan 0.000 0.405 38 E N 0.367 120.497 120.200 -0.116 0.000 2.197 38 E HA -0.304 4.047 4.350 0.001 0.000 0.205 38 E C 1.863 178.379 176.600 -0.139 0.000 1.029 38 E CA 2.024 58.363 56.400 -0.103 0.000 0.828 38 E CB -0.390 29.252 29.700 -0.096 0.000 0.737 38 E HN 0.689 nan 8.360 nan 0.000 0.464 39 Q N -0.083 119.583 119.800 -0.224 0.000 2.226 39 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 39 Q C 1.390 177.111 176.000 -0.465 0.000 0.975 39 Q CA 1.374 56.955 55.803 -0.370 0.000 0.866 39 Q CB -0.270 28.163 28.738 -0.509 0.000 0.915 39 Q HN 0.344 nan 8.270 nan 0.000 0.440 40 F N 1.532 121.384 119.950 -0.164 0.000 2.765 40 F HA 0.182 4.709 4.527 0.001 0.000 0.302 40 F C 1.619 177.348 175.800 -0.118 0.000 1.111 40 F CA 0.025 57.938 58.000 -0.145 0.000 1.359 40 F CB 0.287 39.193 39.000 -0.157 0.000 1.097 40 F HN 0.101 nan 8.300 nan 0.000 0.577 41 E N 0.405 120.607 120.200 0.003 0.000 2.118 41 E HA -0.172 4.179 4.350 0.001 0.000 0.195 41 E C 2.561 179.138 176.600 -0.038 0.000 0.992 41 E CA 1.110 57.498 56.400 -0.019 0.000 0.804 41 E CB -0.425 29.247 29.700 -0.046 0.000 0.741 41 E HN 0.519 nan 8.360 nan 0.000 0.458 42 G N 1.716 110.480 108.800 -0.061 0.000 2.414 42 G HA2 -0.245 3.716 3.960 0.001 0.000 0.215 42 G HA3 -0.245 3.716 3.960 0.001 0.000 0.215 42 G C 1.578 176.444 174.900 -0.056 0.000 1.188 42 G CA 0.491 45.546 45.100 -0.076 0.000 0.783 42 G HN 0.143 nan 8.290 nan 0.000 0.537 43 L N 0.422 121.639 121.223 -0.010 0.000 2.083 43 L HA 0.108 4.449 4.340 0.001 0.000 0.209 43 L C 2.678 179.569 176.870 0.035 0.000 1.083 43 L CA 1.282 56.149 54.840 0.045 0.000 0.752 43 L CB -0.354 41.790 42.059 0.141 0.000 0.899 43 L HN 0.201 nan 8.230 nan 0.000 0.433 44 L N -0.921 120.321 121.223 0.032 0.000 2.141 44 L HA -0.107 4.234 4.340 0.001 0.000 0.209 44 L C 2.387 179.173 176.870 -0.140 0.000 1.094 44 L CA 1.143 55.981 54.840 -0.003 0.000 0.763 44 L CB -1.091 40.977 42.059 0.015 0.000 0.908 44 L HN 0.450 nan 8.230 nan 0.000 0.437 45 G N -0.935 107.760 108.800 -0.175 0.000 2.509 45 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 45 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 45 G C 1.604 176.219 174.900 -0.474 0.000 1.124 45 G CA 1.068 45.970 45.100 -0.329 0.000 0.776 45 G HN 0.462 nan 8.290 nan 0.000 0.547 46 T N -2.962 111.441 114.554 -0.252 0.000 3.055 46 T HA -0.014 4.337 4.350 0.001 0.000 0.265 46 T C 1.217 175.885 174.700 -0.054 0.000 1.111 46 T CA 0.792 62.824 62.100 -0.115 0.000 1.118 46 T CB -0.346 68.529 68.868 0.012 0.000 0.909 46 T HN 0.503 nan 8.240 nan 0.000 0.501 47 H N -0.602 118.508 119.070 0.066 0.000 2.862 47 H HA -0.165 4.392 4.556 0.001 0.000 0.290 47 H C 1.780 177.151 175.328 0.073 0.000 1.211 47 H CA 0.679 56.766 56.048 0.064 0.000 1.140 47 H CB -2.530 27.262 29.762 0.049 0.000 1.341 47 H HN 0.791 nan 8.280 nan 0.000 0.392 48 c N -1.793 116.896 118.600 0.149 0.000 2.419 48 c HA 0.287 4.858 4.570 0.001 0.000 0.283 48 c C 1.490 175.657 174.090 0.129 0.000 1.373 48 c CA 0.478 56.890 56.329 0.139 0.000 1.781 48 c CB -0.081 42.516 42.510 0.145 0.000 1.886 48 c HN 0.665 nan 8.230 nan 0.000 0.520 49 S N 0.389 116.173 115.700 0.139 0.000 2.562 49 S HA 0.505 4.975 4.470 0.001 0.000 0.274 49 S C -2.251 172.425 174.600 0.127 0.000 1.160 49 S CA -0.571 57.700 58.200 0.117 0.000 0.933 49 S CB 1.696 64.965 63.200 0.115 0.000 1.100 49 S HN 0.131 nan 8.310 nan 0.000 0.468 50 P HA 0.121 nan 4.420 nan 0.000 0.230 50 P C 0.000 177.369 177.300 0.114 0.000 1.158 50 P CA 0.728 63.886 63.100 0.097 0.000 0.769 50 P CB 0.106 31.840 31.700 0.058 0.000 0.807 51 D N -0.972 119.500 120.400 0.120 0.000 2.398 51 D HA 0.043 4.684 4.640 0.001 0.000 0.210 51 D C 1.678 178.142 176.300 0.273 0.000 1.094 51 D CA -0.195 53.904 54.000 0.164 0.000 0.839 51 D CB 0.059 40.908 40.800 0.080 0.000 0.963 51 D HN 0.063 nan 8.370 nan 0.000 0.506 52 L N 0.823 122.191 121.223 0.242 0.000 2.017 52 L HA -0.103 4.238 4.340 0.001 0.000 0.208 52 L C 1.990 179.014 176.870 0.256 0.000 1.073 52 L CA 1.352 56.365 54.840 0.288 0.000 0.745 52 L CB -0.549 41.643 42.059 0.221 0.000 0.894 52 L HN 0.001 nan 8.230 nan 0.000 0.432 53 L N -1.052 120.287 121.223 0.193 0.000 2.012 53 L HA -0.234 4.106 4.340 0.001 0.000 0.210 53 L C 2.363 179.340 176.870 0.179 0.000 1.073 53 L CA 2.075 56.992 54.840 0.128 0.000 0.748 53 L CB -0.967 41.150 42.059 0.097 0.000 0.891 53 L HN 0.387 nan 8.230 nan 0.000 0.431 54 F N -0.827 119.210 119.950 0.145 0.000 2.069 54 F HA -0.330 4.197 4.527 0.001 0.000 0.298 54 F C 2.263 178.230 175.800 0.280 0.000 1.113 54 F CA 2.070 60.204 58.000 0.224 0.000 1.214 54 F CB -0.526 38.616 39.000 0.236 0.000 0.978 54 F HN 0.244 nan 8.300 nan 0.000 0.474 55 F N 1.001 121.214 119.950 0.438 0.000 2.069 55 F HA -0.216 4.312 4.527 0.001 0.000 0.298 55 F C 1.936 177.824 175.800 0.146 0.000 1.113 55 F CA 1.890 60.072 58.000 0.305 0.000 1.214 55 F CB -0.927 38.239 39.000 0.277 0.000 0.978 55 F HN -0.018 nan 8.300 nan 0.000 0.474 56 L N -0.691 120.405 121.223 -0.212 0.000 2.012 56 L HA -0.311 4.030 4.340 0.001 0.000 0.210 56 L C 2.674 179.498 176.870 -0.076 0.000 1.073 56 L CA 1.612 56.266 54.840 -0.311 0.000 0.748 56 L CB -1.155 40.720 42.059 -0.307 0.000 0.891 56 L HN 0.274 nan 8.230 nan 0.000 0.431 57 c N -0.297 118.279 118.600 -0.039 0.000 2.440 57 c HA -0.087 4.484 4.570 0.001 0.000 0.278 57 c C 3.095 177.268 174.090 0.138 0.000 1.295 57 c CA 0.543 56.892 56.329 0.033 0.000 1.738 57 c CB -1.086 41.378 42.510 -0.077 0.000 1.987 57 c HN 0.606 nan 8.230 nan 0.000 0.492 58 A N -0.176 122.671 122.820 0.045 0.000 2.070 58 A HA -0.116 4.205 4.320 0.001 0.000 0.220 58 A C 2.154 179.730 177.584 -0.012 0.000 1.159 58 A CA 1.501 53.527 52.037 -0.018 0.000 0.656 58 A CB -0.325 18.539 19.000 -0.227 0.000 0.800 58 A HN 0.500 nan 8.150 nan 0.000 0.453 59 M N -2.221 117.304 119.600 -0.125 0.000 2.216 59 M HA 0.064 4.545 4.480 0.001 0.000 0.264 59 M C 1.824 177.962 176.300 -0.269 0.000 1.080 59 M CA 1.275 56.453 55.300 -0.202 0.000 1.153 59 M CB -1.215 31.071 32.600 -0.523 0.000 1.356 59 M HN 0.539 nan 8.290 nan 0.000 0.432 60 Y N 0.076 120.303 120.300 -0.122 0.000 2.420 60 Y HA 0.240 4.791 4.550 0.002 0.000 0.292 60 Y C 1.239 177.127 175.900 -0.020 0.000 1.119 60 Y CA 0.660 58.721 58.100 -0.065 0.000 1.229 60 Y CB 0.072 38.516 38.460 -0.026 0.000 1.026 60 Y HN 0.212 nan 8.280 nan 0.000 0.554 61 A N 0.793 123.704 122.820 0.152 0.000 3.370 61 A HA 0.350 4.670 4.320 0.001 0.000 0.295 61 A C -2.773 174.959 177.584 0.247 0.000 1.030 61 A CA -1.329 50.800 52.037 0.154 0.000 0.883 61 A CB -0.321 18.768 19.000 0.148 0.000 1.191 61 A HN -0.125 nan 8.150 nan 0.000 0.507 62 P HA 0.027 nan 4.420 nan 0.000 0.266 62 P C 0.362 177.595 177.300 -0.112 0.000 1.193 62 P CA 0.295 63.375 63.100 -0.033 0.000 0.770 62 P CB 0.884 32.518 31.700 -0.109 0.000 0.836 63 I N 2.489 122.723 120.570 -0.559 0.000 2.775 63 I HA -0.071 4.099 4.170 0.001 0.000 0.290 63 I C 0.693 176.695 176.117 -0.192 0.000 1.203 63 I CA -0.026 60.894 61.300 -0.633 0.000 1.433 63 I CB 0.315 37.737 38.000 -0.963 0.000 1.354 63 I HN 0.447 nan 8.210 nan 0.000 0.579 64 c N 7.774 126.338 118.600 -0.060 0.000 2.585 64 c HA 0.677 5.247 4.570 0.001 0.000 0.406 64 c C 0.376 174.463 174.090 -0.004 0.000 1.312 64 c CA 0.353 56.679 56.329 -0.005 0.000 1.924 64 c CB -0.776 41.754 42.510 0.034 0.000 2.578 64 c HN 0.887 nan 8.230 nan 0.000 0.580 65 T N 3.782 118.341 114.554 0.009 0.000 2.894 65 T HA 0.421 4.772 4.350 0.001 0.000 0.309 65 T C 0.698 175.371 174.700 -0.045 0.000 1.208 65 T CA -0.773 61.327 62.100 -0.000 0.000 1.016 65 T CB 1.023 69.927 68.868 0.061 0.000 1.192 65 T HN 0.577 nan 8.240 nan 0.000 0.491 66 I N 0.228 120.745 120.570 -0.088 0.000 2.439 66 I HA -0.011 4.160 4.170 0.001 0.000 0.251 66 I C 0.901 176.893 176.117 -0.209 0.000 1.139 66 I CA 0.833 62.061 61.300 -0.121 0.000 1.438 66 I CB -0.051 37.886 38.000 -0.104 0.000 1.085 66 I HN 0.689 nan 8.210 nan 0.000 0.427 67 D N 0.919 121.111 120.400 -0.348 0.000 2.371 67 D HA 0.068 4.709 4.640 0.001 0.000 0.242 67 D C -0.106 175.820 176.300 -0.624 0.000 1.218 67 D CA -0.045 53.538 54.000 -0.696 0.000 0.945 67 D CB 0.706 40.756 40.800 -1.250 0.000 1.137 67 D HN -0.004 nan 8.370 nan 0.000 0.464 68 F N -0.212 119.704 119.950 -0.057 0.000 2.773 68 F HA -0.208 4.320 4.527 0.001 0.000 0.251 68 F C 1.582 177.325 175.800 -0.095 0.000 1.020 68 F CA 0.139 58.109 58.000 -0.050 0.000 0.924 68 F CB -2.282 36.706 39.000 -0.020 0.000 0.919 68 F HN 0.430 nan 8.300 nan 0.000 0.846 69 Q N -0.394 119.334 119.800 -0.121 0.000 2.172 69 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 69 Q C 1.855 177.694 176.000 -0.268 0.000 0.964 69 Q CA 1.467 57.117 55.803 -0.256 0.000 0.855 69 Q CB 0.100 28.578 28.738 -0.433 0.000 0.918 69 Q HN 0.731 nan 8.270 nan 0.000 0.444 70 H N -0.790 118.324 119.070 0.074 0.000 2.451 70 H HA 0.168 4.725 4.556 0.001 0.000 0.294 70 H C 0.111 175.482 175.328 0.072 0.000 1.028 70 H CA 0.668 56.752 56.048 0.061 0.000 1.349 70 H CB 0.484 30.279 29.762 0.054 0.000 1.444 70 H HN 0.211 nan 8.280 nan 0.000 0.538 71 E N 2.494 122.811 120.200 0.195 0.000 2.331 71 E HA 0.221 4.571 4.350 0.001 0.000 0.243 71 E C -2.627 174.076 176.600 0.172 0.000 0.925 71 E CA -2.332 54.169 56.400 0.168 0.000 0.760 71 E CB 1.922 31.726 29.700 0.174 0.000 1.254 71 E HN 0.019 nan 8.360 nan 0.000 0.419 72 P HA -0.046 nan 4.420 nan 0.000 0.271 72 P C 0.374 177.763 177.300 0.149 0.000 1.238 72 P CA -0.149 63.025 63.100 0.124 0.000 0.794 72 P CB 0.924 32.617 31.700 -0.011 0.000 0.959 73 I N 0.226 120.811 120.570 0.024 0.000 2.813 73 I HA -0.022 4.149 4.170 0.001 0.000 0.287 73 I C 0.682 176.770 176.117 -0.049 0.000 1.196 73 I CA 0.356 61.562 61.300 -0.157 0.000 1.421 73 I CB 0.254 38.158 38.000 -0.160 0.000 1.365 73 I HN 0.267 nan 8.210 nan 0.000 0.591 74 K N 7.400 127.656 120.400 -0.240 0.000 2.238 74 K HA 0.547 4.867 4.320 0.001 0.000 0.239 74 K C -2.484 174.039 176.600 -0.129 0.000 0.987 74 K CA -1.697 54.384 56.287 -0.344 0.000 0.857 74 K CB 1.103 33.268 32.500 -0.558 0.000 1.154 74 K HN 0.395 nan 8.250 nan 0.000 0.439 75 P HA 0.108 nan 4.420 nan 0.000 0.274 75 P C -0.358 177.025 177.300 0.139 0.000 1.231 75 P CA -0.439 62.775 63.100 0.190 0.000 0.790 75 P CB 0.493 32.437 31.700 0.406 0.000 0.951 76 c N 2.466 121.146 118.600 0.133 0.000 2.657 76 c HA 0.107 4.678 4.570 0.001 0.000 0.404 76 c C 2.498 176.604 174.090 0.027 0.000 1.291 76 c CA -0.141 56.215 56.329 0.047 0.000 2.218 76 c CB -0.766 41.753 42.510 0.016 0.000 2.687 76 c HN 0.726 nan 8.230 nan 0.000 0.634 77 K N 1.371 121.763 120.400 -0.012 0.000 2.113 77 K HA -0.180 4.141 4.320 0.001 0.000 0.208 77 K C 2.158 178.700 176.600 -0.096 0.000 1.047 77 K CA 2.166 58.423 56.287 -0.051 0.000 0.928 77 K CB -0.154 32.319 32.500 -0.046 0.000 0.716 77 K HN 0.890 nan 8.250 nan 0.000 0.446 78 S N 0.064 115.719 115.700 -0.076 0.000 2.370 78 S HA -0.153 4.318 4.470 0.001 0.000 0.226 78 S C 2.024 176.553 174.600 -0.119 0.000 1.033 78 S CA 1.446 59.590 58.200 -0.094 0.000 1.011 78 S CB -0.692 62.465 63.200 -0.071 0.000 0.852 78 S HN 0.208 nan 8.310 nan 0.000 0.457 79 V N 0.950 120.810 119.914 -0.090 0.000 2.548 79 V HA -0.119 4.001 4.120 0.001 0.000 0.249 79 V C 2.649 178.619 176.094 -0.206 0.000 1.055 79 V CA 1.766 64.016 62.300 -0.084 0.000 1.065 79 V CB -0.582 31.255 31.823 0.025 0.000 0.681 79 V HN 0.855 nan 8.190 nan 0.000 0.462 80 c N 0.499 118.886 118.600 -0.355 0.000 2.432 80 c HA -0.159 4.412 4.570 0.001 0.000 0.277 80 c C 2.542 176.259 174.090 -0.621 0.000 1.249 80 c CA 1.812 57.635 56.329 -0.843 0.000 1.725 80 c CB -1.161 40.953 42.510 -0.660 0.000 2.028 80 c HN 0.728 nan 8.230 nan 0.000 0.477 81 E N -0.173 119.783 120.200 -0.407 0.000 2.077 81 E HA -0.196 4.154 4.350 0.001 0.000 0.193 81 E C 2.521 178.927 176.600 -0.323 0.000 0.989 81 E CA 1.170 57.350 56.400 -0.367 0.000 0.800 81 E CB -0.225 29.332 29.700 -0.238 0.000 0.746 81 E HN 0.608 nan 8.360 nan 0.000 0.452 82 R N 0.256 120.616 120.500 -0.234 0.000 2.081 82 R HA -0.105 4.236 4.340 0.001 0.000 0.235 82 R C 2.372 178.582 176.300 -0.149 0.000 1.131 82 R CA 1.059 57.064 56.100 -0.159 0.000 0.960 82 R CB -0.280 29.958 30.300 -0.104 0.000 0.856 82 R HN 0.115 nan 8.270 nan 0.000 0.436 83 A N 1.201 123.918 122.820 -0.172 0.000 1.858 83 A HA -0.212 4.109 4.320 0.001 0.000 0.216 83 A C 2.152 179.644 177.584 -0.153 0.000 1.190 83 A CA 1.469 53.479 52.037 -0.046 0.000 0.617 83 A CB -0.536 18.503 19.000 0.066 0.000 0.827 83 A HN 0.249 nan 8.150 nan 0.000 0.443 84 R N -0.937 119.176 120.500 -0.646 0.000 2.083 84 R HA -0.229 4.112 4.340 0.001 0.000 0.237 84 R C 2.277 178.344 176.300 -0.389 0.000 1.137 84 R CA 2.010 57.486 56.100 -1.039 0.000 0.951 84 R CB -0.303 29.105 30.300 -1.486 0.000 0.851 84 R HN 0.488 nan 8.270 nan 0.000 0.434 85 Q N -0.765 118.863 119.800 -0.287 0.000 2.170 85 Q HA -0.053 4.288 4.340 0.001 0.000 0.203 85 Q C 1.826 177.790 176.000 -0.059 0.000 0.976 85 Q CA 1.823 57.537 55.803 -0.149 0.000 0.858 85 Q CB -0.275 28.385 28.738 -0.131 0.000 0.907 85 Q HN 0.578 nan 8.270 nan 0.000 0.433 86 G N -1.895 106.888 108.800 -0.028 0.000 2.492 86 G HA2 -0.111 3.850 3.960 0.001 0.000 0.214 86 G HA3 -0.111 3.850 3.960 0.001 0.000 0.214 86 G C 1.240 176.194 174.900 0.091 0.000 1.147 86 G CA 0.620 45.741 45.100 0.034 0.000 0.809 86 G HN 0.406 nan 8.290 nan 0.000 0.533 87 c N -0.313 118.371 118.600 0.139 0.000 2.611 87 c HA 0.259 4.829 4.570 0.001 0.000 0.282 87 c C 2.388 176.643 174.090 0.275 0.000 1.321 87 c CA 0.043 56.516 56.329 0.240 0.000 1.747 87 c CB 0.124 42.858 42.510 0.373 0.000 2.124 87 c HN 0.585 nan 8.230 nan 0.000 0.531 88 E N 1.637 121.980 120.200 0.239 0.000 2.085 88 E HA -0.198 4.153 4.350 0.001 0.000 0.194 88 E C -0.819 175.888 176.600 0.178 0.000 0.994 88 E CA 1.588 58.137 56.400 0.249 0.000 0.801 88 E CB -0.485 29.293 29.700 0.130 0.000 0.743 88 E HN 0.439 nan 8.360 nan 0.000 0.453 89 P HA -0.190 nan 4.420 nan 0.000 0.216 89 P C 1.148 178.517 177.300 0.115 0.000 1.150 89 P CA 1.105 64.258 63.100 0.089 0.000 0.837 89 P CB 0.010 31.748 31.700 0.063 0.000 0.786 90 I N -1.177 119.492 120.570 0.166 0.000 2.113 90 I HA -0.192 3.979 4.170 0.001 0.000 0.238 90 I C 2.421 178.728 176.117 0.317 0.000 1.070 90 I CA 1.561 63.002 61.300 0.235 0.000 1.332 90 I CB -1.783 36.357 38.000 0.233 0.000 1.044 90 I HN -0.032 nan 8.210 nan 0.000 0.402 91 L N 0.264 121.661 121.223 0.290 0.000 2.043 91 L HA -0.238 4.103 4.340 0.001 0.000 0.212 91 L C 2.650 179.684 176.870 0.275 0.000 1.075 91 L CA 1.427 56.455 54.840 0.313 0.000 0.752 91 L CB -0.455 41.777 42.059 0.290 0.000 0.891 91 L HN 0.176 nan 8.230 nan 0.000 0.432 92 I N -0.240 120.444 120.570 0.190 0.000 2.179 92 I HA -0.331 3.839 4.170 0.001 0.000 0.242 92 I C 2.646 178.783 176.117 0.032 0.000 1.088 92 I CA 1.321 62.687 61.300 0.111 0.000 1.357 92 I CB -0.335 37.713 38.000 0.080 0.000 1.051 92 I HN 0.247 nan 8.210 nan 0.000 0.409 93 K N 0.139 120.518 120.400 -0.035 0.000 2.293 93 K HA -0.201 4.120 4.320 0.001 0.000 0.204 93 K C 0.557 176.856 176.600 -0.502 0.000 1.045 93 K CA 1.403 57.524 56.287 -0.278 0.000 0.933 93 K CB 0.080 32.345 32.500 -0.392 0.000 0.736 93 K HN 0.237 nan 8.250 nan 0.000 0.463 94 Y N -0.703 119.631 120.300 0.057 0.000 3.135 94 Y HA 0.307 4.858 4.550 0.001 0.000 0.343 94 Y C 0.549 176.448 175.900 -0.001 0.000 1.322 94 Y CA -0.860 57.264 58.100 0.039 0.000 0.993 94 Y CB 0.509 39.012 38.460 0.072 0.000 1.306 94 Y HN -0.374 nan 8.280 nan 0.000 0.798 95 R N 1.313 121.892 120.500 0.131 0.000 3.863 95 R HA 0.261 4.602 4.340 0.001 0.000 0.304 95 R C -1.192 174.831 176.300 -0.462 0.000 1.485 95 R CA 0.007 56.017 56.100 -0.150 0.000 1.355 95 R CB -0.629 29.540 30.300 -0.219 0.000 1.457 95 R HN 0.511 nan 8.270 nan 0.000 0.669 96 H N -1.215 117.921 119.070 0.110 0.000 2.932 96 H HA 0.326 4.883 4.556 0.001 0.000 0.307 96 H C -0.574 174.823 175.328 0.115 0.000 1.391 96 H CA -0.681 55.423 56.048 0.095 0.000 1.130 96 H CB 1.972 31.784 29.762 0.083 0.000 1.836 96 H HN 0.274 nan 8.280 nan 0.000 0.522 97 S N -0.517 115.354 115.700 0.284 0.000 2.671 97 S HA 0.256 4.727 4.470 0.001 0.000 0.277 97 S C -1.134 173.627 174.600 0.269 0.000 1.165 97 S CA -1.037 57.312 58.200 0.250 0.000 0.822 97 S CB 2.093 65.412 63.200 0.197 0.000 1.150 97 S HN 0.616 nan 8.310 nan 0.000 0.479 98 W N 2.912 124.284 121.300 0.120 0.000 2.489 98 W HA 0.271 4.932 4.660 0.001 0.000 0.327 98 W C -2.507 174.090 176.519 0.130 0.000 1.436 98 W CA -0.923 56.496 57.345 0.124 0.000 1.315 98 W CB -0.225 29.288 29.460 0.089 0.000 1.373 98 W HN 0.511 nan 8.180 nan 0.000 0.557 99 P HA -0.134 nan 4.420 nan 0.000 0.264 99 P C 0.540 177.874 177.300 0.057 0.000 1.179 99 P CA 0.768 63.821 63.100 -0.077 0.000 0.763 99 P CB 0.616 32.232 31.700 -0.139 0.000 0.806 100 E N 0.748 121.005 120.200 0.096 0.000 2.106 100 E HA -0.143 4.207 4.350 0.001 0.000 0.192 100 E C 1.699 178.370 176.600 0.119 0.000 0.984 100 E CA 1.486 57.962 56.400 0.125 0.000 0.806 100 E CB -0.233 29.524 29.700 0.096 0.000 0.750 100 E HN 0.533 nan 8.360 nan 0.000 0.458 101 S N 0.609 116.358 115.700 0.081 0.000 2.507 101 S HA -0.044 4.427 4.470 0.001 0.000 0.235 101 S C 1.574 176.224 174.600 0.084 0.000 0.988 101 S CA 0.621 58.855 58.200 0.058 0.000 0.944 101 S CB -0.095 63.120 63.200 0.024 0.000 0.762 101 S HN 0.175 nan 8.310 nan 0.000 0.526 102 L N 1.099 122.413 121.223 0.152 0.000 2.965 102 L HA 0.463 4.804 4.340 0.001 0.000 0.254 102 L C 0.761 177.994 176.870 0.605 0.000 1.220 102 L CA -0.438 54.618 54.840 0.360 0.000 1.023 102 L CB -0.180 42.016 42.059 0.229 0.000 1.355 102 L HN 0.252 nan 8.230 nan 0.000 0.545 103 A N -0.515 122.535 122.820 0.383 0.000 2.545 103 A HA 0.028 4.348 4.320 0.001 0.000 0.253 103 A C 1.326 179.033 177.584 0.206 0.000 1.074 103 A CA -0.152 52.072 52.037 0.311 0.000 0.760 103 A CB 0.087 19.200 19.000 0.188 0.000 1.005 103 A HN 0.493 nan 8.150 nan 0.000 0.506 104 c N 1.364 120.021 118.600 0.094 0.000 2.440 104 c HA -0.073 4.498 4.570 0.001 0.000 0.278 104 c C 1.321 175.410 174.090 -0.002 0.000 1.295 104 c CA 0.918 57.242 56.329 -0.009 0.000 1.738 104 c CB -1.184 41.229 42.510 -0.161 0.000 1.987 104 c HN 0.861 nan 8.230 nan 0.000 0.492 105 D N 0.872 121.271 120.400 -0.002 0.000 2.652 105 D HA 0.057 4.698 4.640 0.001 0.000 0.247 105 D C 1.203 177.511 176.300 0.014 0.000 1.232 105 D CA 0.519 54.516 54.000 -0.005 0.000 0.863 105 D CB -0.248 40.543 40.800 -0.014 0.000 1.023 105 D HN 0.500 nan 8.370 nan 0.000 0.474 106 E N -0.865 119.353 120.200 0.031 0.000 2.614 106 E HA 0.092 4.443 4.350 0.001 0.000 0.192 106 E C 1.588 178.207 176.600 0.031 0.000 0.930 106 E CA 0.071 56.493 56.400 0.036 0.000 1.346 106 E CB 0.332 30.067 29.700 0.057 0.000 1.252 106 E HN 0.255 nan 8.360 nan 0.000 0.647 107 L N 0.954 122.193 121.223 0.027 0.000 2.072 107 L HA 0.047 4.388 4.340 0.001 0.000 0.205 107 L C -1.366 175.482 176.870 -0.037 0.000 1.079 107 L CA 0.633 55.471 54.840 -0.003 0.000 0.752 107 L CB -1.425 40.652 42.059 0.029 0.000 0.906 107 L HN -0.086 nan 8.230 nan 0.000 0.436 108 P HA -0.042 nan 4.420 nan 0.000 0.263 108 P C -0.662 176.648 177.300 0.016 0.000 1.195 108 P CA 0.481 63.578 63.100 -0.004 0.000 0.762 108 P CB 0.636 32.353 31.700 0.028 0.000 0.799 109 V N 5.858 125.765 119.914 -0.012 0.000 2.267 109 V HA -0.022 4.099 4.120 0.001 0.000 0.254 109 V C 1.287 177.413 176.094 0.053 0.000 1.144 109 V CA -0.168 62.138 62.300 0.010 0.000 0.992 109 V CB -0.912 30.881 31.823 -0.051 0.000 1.199 109 V HN 0.549 nan 8.190 nan 0.000 0.493 110 Y N 2.780 123.066 120.300 -0.024 0.000 2.387 110 Y HA -0.304 4.246 4.550 0.000 0.000 0.280 110 Y C 1.863 177.759 175.900 -0.008 0.000 1.196 110 Y CA 1.988 60.079 58.100 -0.015 0.000 1.322 110 Y CB -0.108 38.348 38.460 -0.007 0.000 0.970 110 Y HN 0.656 nan 8.280 nan 0.000 0.564 111 D N 0.034 120.375 120.400 -0.098 0.000 2.091 111 D HA -0.108 4.533 4.640 0.001 0.000 0.199 111 D C 0.693 176.920 176.300 -0.122 0.000 0.980 111 D CA 1.256 55.173 54.000 -0.139 0.000 0.831 111 D CB -0.133 40.650 40.800 -0.028 0.000 0.987 111 D HN 0.417 nan 8.370 nan 0.000 0.460 112 R N 0.363 120.814 120.500 -0.080 0.000 2.360 112 R HA 0.522 4.863 4.340 0.001 0.000 0.318 112 R C 0.214 176.456 176.300 -0.096 0.000 0.950 112 R CA -0.591 55.472 56.100 -0.061 0.000 0.837 112 R CB 1.149 31.425 30.300 -0.040 0.000 1.165 112 R HN -0.199 nan 8.270 nan 0.000 0.458 113 G N 2.721 111.481 108.800 -0.066 0.000 3.401 113 G HA2 0.291 4.252 3.960 0.001 0.000 0.251 113 G HA3 0.291 4.252 3.960 0.001 0.000 0.251 113 G C -0.760 174.108 174.900 -0.053 0.000 0.960 113 G CA -0.260 44.807 45.100 -0.056 0.000 1.900 113 G HN 0.406 nan 8.290 nan 0.000 0.645 114 V N 0.672 120.523 119.914 -0.105 0.000 2.808 114 V HA 0.724 4.845 4.120 0.001 0.000 0.308 114 V C -0.534 175.473 176.094 -0.146 0.000 1.099 114 V CA -0.656 61.588 62.300 -0.094 0.000 0.920 114 V CB 1.912 33.712 31.823 -0.038 0.000 1.014 114 V HN 0.768 nan 8.190 nan 0.000 0.425 115 c N 5.342 123.891 118.600 -0.084 0.000 3.291 115 c HA 0.824 5.395 4.570 0.001 0.000 0.316 115 c C -0.563 173.515 174.090 -0.021 0.000 1.391 115 c CA -1.059 55.224 56.329 -0.076 0.000 1.394 115 c CB 0.919 43.398 42.510 -0.051 0.000 1.744 115 c HN 1.132 nan 8.230 nan 0.000 0.461 116 I N 0.063 120.643 120.570 0.017 0.000 2.525 116 I HA 0.833 5.004 4.170 0.001 0.000 0.301 116 I C -0.173 176.085 176.117 0.235 0.000 0.992 116 I CA -0.111 61.249 61.300 0.100 0.000 1.162 116 I CB 1.857 39.887 38.000 0.051 0.000 1.332 116 I HN 0.712 nan 8.210 nan 0.000 0.458 117 S N 3.791 119.583 115.700 0.153 0.000 2.627 117 S HA 0.670 5.141 4.470 0.001 0.000 0.283 117 S C -2.638 171.696 174.600 -0.445 0.000 1.127 117 S CA -0.978 57.138 58.200 -0.141 0.000 0.863 117 S CB 2.218 65.346 63.200 -0.120 0.000 1.121 117 S HN 0.667 nan 8.310 nan 0.000 0.479 118 P HA 0.551 nan 4.420 nan 0.000 0.278 118 P C -1.152 176.007 177.300 -0.235 0.000 1.258 118 P CA -0.305 62.387 63.100 -0.679 0.000 0.811 118 P CB 0.851 32.080 31.700 -0.785 0.000 1.063 119 E N -0.098 120.050 120.200 -0.086 0.000 2.340 119 E HA 0.571 4.922 4.350 0.001 0.000 0.273 119 E C -1.042 175.551 176.600 -0.011 0.000 0.891 119 E CA -0.993 55.385 56.400 -0.037 0.000 0.757 119 E CB 1.724 31.426 29.700 0.004 0.000 1.231 119 E HN 0.518 nan 8.360 nan 0.000 0.439 120 A N 3.592 126.405 122.820 -0.011 0.000 2.531 120 A HA 0.428 4.748 4.320 0.001 0.000 0.236 120 A C 0.206 177.799 177.584 0.015 0.000 1.062 120 A CA 0.389 52.426 52.037 -0.000 0.000 0.760 120 A CB -0.510 18.488 19.000 -0.004 0.000 0.995 120 A HN 0.588 nan 8.150 nan 0.000 0.501 121 I N -0.777 119.804 120.570 0.019 0.000 2.934 121 I HA 0.709 4.880 4.170 0.001 0.000 0.306 121 I C -0.787 175.340 176.117 0.018 0.000 1.110 121 I CA -1.221 60.094 61.300 0.025 0.000 1.019 121 I CB 2.061 40.083 38.000 0.037 0.000 1.227 121 I HN 0.257 nan 8.210 nan 0.000 0.434 122 V N 3.053 122.978 119.914 0.017 0.000 2.432 122 V HA 0.571 4.691 4.120 0.001 0.000 0.275 122 V C 0.306 176.407 176.094 0.012 0.000 1.043 122 V CA 0.305 62.612 62.300 0.013 0.000 0.925 122 V CB 1.005 32.835 31.823 0.012 0.000 0.985 122 V HN 1.054 nan 8.190 nan 0.000 0.466 123 T N 1.867 116.427 114.554 0.009 0.000 2.762 123 T HA 0.948 5.299 4.350 0.001 0.000 0.301 123 T C -0.594 174.108 174.700 0.003 0.000 1.299 123 T CA -0.238 61.866 62.100 0.007 0.000 1.005 123 T CB 2.195 71.067 68.868 0.008 0.000 1.377 123 T HN 1.322 nan 8.240 nan 0.000 0.504 124 A N 0.000 122.821 122.820 0.001 0.000 2.254 124 A HA 0.000 4.321 4.320 0.001 0.000 0.244 124 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 124 A CB 0.000 19.000 19.000 0.000 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486